smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(C(F)(F)F)cc1 664555 LTUQNKZTKCZMMR-UHFFFAOYSA-N 478.492 4.244 0 50 JIAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC 1128925 LKZLVLQATXADMI-UHFFFAOYSA-N 490.325 4.310 0 50 JIAA CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1 2867080 NUCRJTOSCRCUAQ-UHFFFAOYSA-N 488.411 4.281 0 50 JIAA CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(=O)OC)cc1 3005788 LMXUYAVNGNMYOA-QFIPXVFZSA-N 455.551 4.431 0 50 JIAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc5ccccc45)c(=O)n32)cc1 12294045 KYXHEVJVGAUREB-OCEWKHMESA-N 498.604 4.349 0 50 JIAA O=C1C[C@H](c2cccc(F)c2)c2c(n3c4ccccc4nc3n(Cc3ccc(F)cc3)c2=O)N1 12360479 URJMBEQILMZVTK-LJQANCHMSA-N 456.452 4.450 0 50 JIAA Cc1csc([C@@H](C)N(C)Cc2cnc(S(=O)(=O)C(C)C)n2Cc2ccccc2F)n1 12437580 NBJKTELBGHZBLD-MRXNPFEDSA-N 450.605 4.211 0 50 JIAA O=C1c2cccc(N3CCN(Cc4ccc(F)c(F)c4)CC3)c2C(=O)N1Cc1ccsc1 14883192 CNNIYXLCNLIXHU-UHFFFAOYSA-N 453.514 4.145 0 50 JIAA CC(C)Cn1cc(C(=O)NC2CCCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3Cl)CC2)c1 14991657 BXLGOHGTVLKXCI-UHFFFAOYSA-N 499.055 4.183 0 50 JIAA COCCC(=O)Nc1cc(C(=O)N2CCOc3ccccc3C2)cc2nc(-c3ccccc3)n(C)c12 15003101 GOUAWGNVBNDETN-UHFFFAOYSA-N 484.556 4.250 0 50 JIAA O=C(NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 15722260 VHBSCTCUNZLWCT-DEOSSOPVSA-N 474.513 4.295 0 50 JIAA biogenic C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccc(F)cc1 169758594 WEMIMZOXTRHGFH-XDHUDOTRSA-N 494.542 4.162 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 226838869 BBELLZXOZFNQMS-FQJHJXCSSA-N 452.485 4.388 0 50 JIAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 1775975114 DVDFYQCDHMNDAN-CQSZACIVSA-N 499.770 4.180 0 50 JIAA O=C(c1cccc(OC2CCCCC2)c1)N1CC[C@H](c2cn(C[C@@H](O)c3ccccc3)nn2)C1 1875337934 JRAAFRHRJQMWKU-BKMJKUGQSA-N 460.578 4.353 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)nc(C)n1 944188 DGGPFEJYRCJJRI-UHFFFAOYSA-N 468.579 4.209 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 1116524 WBTXDNPERHYQER-UHFFFAOYSA-N 488.537 4.076 0 50 JIAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1122964 BSOSLDZEXUMVNX-LOSJGSFVSA-N 461.514 4.064 0 50 JIAA CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC)cc2)s1 2720762 PFFJDKQUPKOEIF-UHFFFAOYSA-N 492.586 4.020 0 50 JIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2853076 YPNFVFGPHIMECZ-UHFFFAOYSA-N 483.295 4.285 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccccc1Oc1ccccc1 9971399 UAYCHXZFSFIJST-HXUWFJFHSA-N 452.532 4.189 0 50 JIAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2ccc(F)cc2Cl)C3)cc1 14531030 SQBKZXGLOQPPIL-UHFFFAOYSA-N 496.970 4.018 0 50 JIAA CCCN(CC1CC1)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14955260 ZNWLXXAQBKSEGM-JOCHJYFZSA-N 471.642 4.132 0 50 JIAA CCc1noc(C)c1C(=O)N1CCC2(CC1)c1ccccc1[C@@H](NC(=O)Cc1ccccc1)[C@@H]2OC 14982054 PSTZCLVNJWSPGS-SXOMAYOGSA-N 487.600 4.148 0 50 JIAA CN(Cc1cc2cc3c(cc2n(Cc2cccc(F)c2)c1=O)OCO3)C[C@H](O)c1ccccc1 14999430 JUAZEDWGQVOWOD-DEOSSOPVSA-N 460.505 4.083 0 50 JIAA CC[C@@H](C(=O)Nc1c(C)nn(Cc2cn(CC)nc2C)c1C)n1nc(C(F)(F)F)c2c1CCC2 20607564 DFRBFZVXRVTOFK-SFHVURJKSA-N 477.535 4.367 0 50 JIAA Cc1ccccc1[C@H]1CCN(CCNC2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 22917674 NBGZMUVGLGNZSS-QHCPKHFHSA-N 484.648 4.085 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NCC4CCCCC4)C3)c2C1=O 39485068 VCVOOPBKPPLEHC-MJGOQNOKSA-N 480.634 4.413 0 50 JIAA CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225542490 YFIACPFPSPHAHH-UHFFFAOYSA-N 473.820 4.321 0 50 JIAA CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239235669 WLTHKASRLBTGQR-JGWBXBOGSA-N 468.597 4.414 0 50 JIAA COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)cc1OC 299759435 RITQUYPUSLMVRD-LJQANCHMSA-N 461.587 4.171 0 50 JIAA CCOCCn1cc(-c2nc(-c3cccc(N4CCCC4)n3)nn2C[C@H]2CCCC2(F)F)cn1 1875348827 DHRQPSFPUHXNAW-LJQANCHMSA-N 471.556 4.276 0 50 JIAA CCCC1CC(c2nc([C@@H]3COCCN3C(=O)OC(C)(C)C)nn2-c2ccc(OC)nc2)C1 1875349175 PKLXFVJFLIUOBH-TVPLGVNVSA-N 457.575 4.273 0 50 JIAA O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)Nc1ccc(NCCO)c(C(F)(F)F)c1 2325873397 FZXANRDQBOYYRA-UHFFFAOYSA-N 465.453 4.143 0 50 JIAA CC1(C)C[C@H](n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1 865031 DIAFGBQMOMEFCJ-GOSISDBHSA-N 467.635 4.376 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1C 2884447 TYGXZECFDDORLZ-UHFFFAOYSA-N 456.486 4.062 0 50 JIAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1Br 9979879 KAOTXPYMTMBZLA-UHFFFAOYSA-N 487.375 4.461 0 50 JIAA Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 11973371 LQLFUQJEGUEFOI-DEOSSOPVSA-N 462.590 4.442 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2cccs2)c1=O 12051599 IJKXRBAUGVVLHU-FQEVSTJZSA-N 493.629 4.301 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)NC[C@@H]2OCCc3ccccc32)Cc2ccccc2O1 12079003 MOYAEWYIRCOJMT-RRPNLBNLSA-N 458.558 4.061 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(C)cc2)sc2c1CCN(C(=O)CC1CCCC1)C2 12246689 VOZMPZMFBXUPQB-UHFFFAOYSA-N 476.620 4.109 0 50 JIAA COc1ccc(CCN[C@@H]2CCc3c(sc4ncn(CCc5ccccc5OC)c(=O)c34)C2)cc1 15001245 NQJRCVJKHDLVAG-OAQYLSRUSA-N 489.641 4.408 0 50 JIAA COc1ccc(CCNc2ncnc3sc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c(C)c23)cc1 102701445 ALFLGSDGBVYVKM-BNJWHCBGSA-N 492.645 4.332 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@H]23)cc1 238924072 QSLWCGBKRYOZIA-RTKJTKBQSA-N 490.606 4.123 0 50 JIAA COC(=O)C[C@@H](c1ccccc1OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263584886 BUDKKUIGCPGGPJ-XRHLQHRESA-N 493.512 4.033 0 50 JIAA biogenic COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1cn(C)c3ccccc13)NC(=O)OC(C)(C)C)CC2 263586544 VOHFFJNWVUFMEF-QFIPXVFZSA-N 493.604 4.216 0 50 JIAA biogenic COc1cc(CN2CCc3c(cnc(C)c3CNC(=O)c3ccccc3SC)C2)cc2c1OCO2 299802591 ZVLDKEBRIODQJY-UHFFFAOYSA-N 491.613 4.338 0 50 JIAA Cc1ccc(C(=O)C2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 918371594 CDRJKVSJYWRPMG-GDLZYMKVSA-N 483.568 4.037 0 50 JIAA CC(C)(NC(=O)c1cccc(Cl)c1)c1noc([C@@]2(C(F)(F)F)CCN(c3ccccn3)C2)n1 1875270684 PETWWZMIPVXCGE-OAQYLSRUSA-N 479.890 4.494 0 50 JIAA CC(C)(C)OC(=O)N[C@@H](c1noc(-c2cc(Br)cc3nc(O)[nH]c23)n1)C1CC1 1875270711 YTUHKDMHIQNFLV-GFCCVEGCSA-N 450.293 4.057 0 50 JIAA O=C(c1cc2ccccc2s1)N1CCN(C(=O)c2cc(N3CCCC3=O)ccc2Cl)CC1 1875279564 XVYMUGNZDFAGPH-UHFFFAOYSA-N 467.978 4.280 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 2064802 WPTKRIOIPVQJRA-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA CCCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)O)c(OCC)c1)Nc1ccccc1-2 2086901 BIPYQHRZDOZMKJ-OAQYLSRUSA-N 468.535 4.406 0 50 JIAA Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCC3 2778326 ZTEINVRBALXHHD-SECBINFHSA-N 473.908 4.154 0 50 JIAA Cc1nn(CCCNC(=O)[C@H](C)n2nc(C(F)F)c(Cl)c2C)c(C)c1Br 2782060 FVZBMOJFAAASEY-NSHDSACASA-N 452.731 4.126 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CC(=O)N(Cc2ccncc2)C1=O 11782552 PADYTOAXLDELKI-DTNFUDIFSA-N 471.601 4.014 0 50 JIAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c(OC)c1 12034583 IVBVLEUUYIUONS-SANMLTNESA-N 490.648 4.341 0 50 JIAA CNS(=O)(=O)c1cc(NCc2ccc(OC)c(C)c2C)cc(C(=O)Nc2ccc(OC)cc2)c1 14742286 DZWQNMBGCNTCJP-UHFFFAOYSA-N 483.590 4.093 0 50 JIAA O=C(c1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 14881914 PHMQSVPVVHBQLF-NDEPHWFRSA-N 487.600 4.319 0 50 JIAA O=C(c1ccc(N2CCOCC2)cc1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 14969077 SWMZVBWSKVMWPZ-MUUNZHRXSA-N 487.600 4.319 0 50 JIAA C[C@H](CNC(=O)c1ccccn1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14996552 FJYMSLHHOUUHFA-HXUWFJFHSA-N 464.997 4.255 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1 15320270 MJNZVNUKMRAMGM-NRFANRHFSA-N 495.532 4.430 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 137514856 HGXSYGKIRWSKDW-YTFSRNRJSA-N 464.905 4.414 0 50 JIAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492575 UEBUFYWOGSAVPX-DHSSDVDQSA-N 487.681 4.149 0 50 JIAA CSCCCc1nc([C@H]2CN(C(=O)OC(C)(C)C)CCO2)nn1-c1ccc(Br)nc1 1875348416 PWYYRQLSXKNZOU-OAHLLOKOSA-N 498.447 4.029 0 50 JIAA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3ccn(Cc4ccccc4C)n3)C2)cc1Cl 1060128 VIDVZSCACLZCDQ-NRFANRHFSA-N 454.914 4.042 0 50 JIAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 2865539 TUCHPUAOYMRGBU-UHFFFAOYSA-N 474.542 4.348 0 50 JIAA Cc1cc(C)cc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 2989856 CHNRMDFJWJJQRT-UHFFFAOYSA-N 475.463 4.426 0 50 JIAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 3878005 IDANOLSWQQNMHF-HNNXBMFYSA-N 454.807 4.454 0 50 JIAA NS(=O)(=O)c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1 8684886 GLRLQINMHHFRIU-UHFFFAOYSA-N 490.825 4.348 0 50 JIAA aggregator O=C(c1ccc(-c2ccccc2)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 11969627 NXVDSAIAFFWECJ-SANMLTNESA-N 480.612 4.340 0 50 JIAA CCC[C@]1(C2CCN(C(=O)[C@@H](OC)c3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11982782 OSQKQCFAOARWJV-BKMJKUGQSA-N 483.634 4.008 0 50 JIAA COCc1ccc(C(=O)NCc2nnc(SCCc3ccccc3)n2-c2cccc(OC)c2)o1 12034400 OOHRVIBYLFRNDB-UHFFFAOYSA-N 478.574 4.280 0 50 JIAA CC[C@@]1(C2CCN(Cc3cccc4ncccc34)CC2)NC(=O)N(CCc2scnc2C)C1=O 12127504 GOUQKARRASCZNM-SANMLTNESA-N 477.634 4.155 0 50 JIAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12428250 YBOCEQDRZVSJOR-UHFFFAOYSA-N 457.423 4.380 0 50 JIAA Cc1cc(CNC(=O)c2cc(NC[C@H]3CC=CCC3)cc(S(=O)(=O)Nc3ccccc3)c2)[nH]n1 14532159 IAHFYYBBRGITKE-IBGZPJMESA-N 479.606 4.217 0 50 JIAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4ccc(OC)cc4OC)CC3)C2=O)cc1 14535545 MIZHHXDEIVXTQQ-UHFFFAOYSA-N 495.620 4.167 0 50 JIAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(S(=O)(=O)c1c(C)noc1C)C2 14974156 VCRZQLGZQZUFPB-UHFFFAOYSA-N 465.531 4.099 0 50 JIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(c2ccccc2)CCOCC1)C3 20481965 YKKYCUZYKFFVGZ-QFIPXVFZSA-N 495.689 4.468 0 50 JIAA O=C(c1ccccn1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55036862 AQKNKDPDKJXNIW-DEOSSOPVSA-N 488.607 4.474 0 50 JIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1ccc2cc(Br)ccc21 263586350 SWFURVWNOVMIFN-PZJWPPBQSA-N 462.432 4.143 0 50 JIAA biogenic O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCN(c3nsc4ccccc34)CC2)CC1 1775942354 DDQXGCZDFNZARP-MXVIHJGJSA-N 474.630 4.407 0 50 JIAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)Cc2csc([C@H]3CCS(=O)(=O)C3)n2)c1C 1875289133 ULDHTSWIDPOBOB-ZDUSSCGKSA-N 499.445 4.336 0 50 JIAA CCN(C)CCNc1ccc(S(=O)(=O)N2Cc3ccc(F)cc3C(C)(C)C2)c(Cl)c1 1875350590 SXZYWCXCKGMRQG-UHFFFAOYSA-N 454.011 4.325 0 50 JIAA COc1ccc(/C=C/C(=O)NCc2cnn(C)c2)cc1COc1ccc(Br)cc1 657594 GMQWYGXUKNQUOQ-ONNFQVAWSA-N 456.340 4.100 0 50 JIAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)ccc1OCc1ccccc1 847708 QSVTXGMGDFRDHH-IBGZPJMESA-N 450.413 4.008 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccccc2)c1 1119886 FSJWDJMGULRRBU-UHFFFAOYSA-N 472.588 4.260 0 50 JIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc2ccccc2c1Br 1124335 MTKNIMZABHRKMM-UHFFFAOYSA-N 474.307 4.424 0 50 JIAA CC(C)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 2470654 UGWFGOSUYHTBGC-UHFFFAOYSA-N 464.653 4.019 0 50 JIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(CC)c4C)cc3n2)s1 2794285 QCMAPMBFVUHKHP-UHFFFAOYSA-N 462.501 4.494 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1c(F)c(F)c(F)c(F)c1F 2800567 CGKUWEVBDLQWOL-UHFFFAOYSA-N 481.402 4.464 0 50 JIAA O=C(CF)N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2905396 FDUWRHPTGPTHDC-SECBINFHSA-N 461.095 4.427 0 50 JIAA O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1CCCO 8606563 SOASHBZWUBXFGG-AREMUKBSSA-N 455.514 4.289 0 50 JIAA CN(Cc1cccc2ncccc12)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12185113 SRUPRZGPABXBPO-SANMLTNESA-N 495.501 4.461 0 50 JIAA O=C1CN(C(=O)c2csc3c2CCCC3)C[C@@H](OCc2ccccn2)CN1Cc1ccccc1 14541396 WKDUITJBCCMKQJ-QFIPXVFZSA-N 475.614 4.092 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN([C@H](C)CCc1ccccc1)CC2 14740402 ZQGHPVIWCQMSQL-HSZRJFAPSA-N 493.648 4.352 0 50 JIAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN(C)C)CN(Cc3ccc4ccccc4c3)C2)cn1 14744999 DEBKQTJBIWLFDS-RPLLCQBOSA-N 474.649 4.128 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc(OC)c(OC)c3)cnc21 14745447 XYIHREOTPLAQOD-UHFFFAOYSA-N 498.580 4.083 0 50 JIAA CC(C)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Br)c1 19877533 DWVRVBDMSZGWRJ-UHFFFAOYSA-N 475.383 4.024 0 50 JIAA Cc1cc(OCn2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)n2)cc(C)c1Cl 20028705 UQMWEFDVCPQXSF-UHFFFAOYSA-N 456.949 4.287 0 50 JIAA CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 43196229 RYYNGWLOYLRZLK-RBUKOAKNSA-N 474.487 4.058 0 50 JIAA investigational CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1CCCOC 242750737 ZYEXBYDDKWRIGU-MCEYFSPLSA-N 483.634 4.333 0 50 JIAA C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)C1 252444109 QWTJTJITMXFLSU-IXDOHACOSA-N 475.680 4.112 0 50 JIAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)NCc3ccc4nonc4c3)cc2Cl)n1 1875327117 RKOKXZBILHMIDG-CQSZACIVSA-N 467.917 4.211 0 50 JIAA C[C@H](NC(=O)[C@H](CC(=O)O)N1CCCCC1)c1nc(-c2ccc(Br)cc2)cs1 2325877144 KGLFYBKMALAJLQ-GUYCJALGSA-N 466.401 4.079 0 50 JIAA CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(Cl)cc3)c3ccccc3[n+]2[O-])c1 1127138 RXCBAJHUARUXLY-UHFFFAOYSA-N 466.921 4.382 0 50 JIAA CN(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 1160595 PXQILLFMQGDQQM-UHFFFAOYSA-N 452.157 4.015 0 50 JIAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 2818867 POZCIUKAZWKAHV-UHFFFAOYSA-N 486.375 4.354 0 50 JIAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)N(C(C)=O)c1ccccc1-2 2821990 LAXBFHKUSNVCTL-NRFANRHFSA-N 450.520 4.271 0 50 JIAA CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 2852380 MPNINLSTEPIUJH-QGZVFWFLSA-N 456.589 4.466 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 11785689 WUQLMIJRUZYBJQ-DEOSSOPVSA-N 484.600 4.241 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3ccccc3C(F)(F)F)CCC(=O)N2)c(F)c1 11814143 MCOAJBJBYQWKEJ-QFIPXVFZSA-N 452.448 4.141 0 50 JIAA Cc1c(C(=O)NCCc2cccnc2)cnn1-c1nccc(-c2ccccc2C(F)(F)F)n1 12025209 VWXWAZHGTGKFEL-UHFFFAOYSA-N 452.440 4.024 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1ccccc1Cl)C2 12151586 YKYGMONXGPBJGG-UHFFFAOYSA-N 490.990 4.187 0 50 JIAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)[C@H]1CCCO1 12167571 ZORRFRDYUCLDPY-HSZRJFAPSA-N 462.546 4.483 0 50 JIAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2csc(C)n2)CC1 12183170 OEQBELUZENIKQG-SANMLTNESA-N 478.662 4.459 0 50 JIAA COc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)cc1 12446377 IVQZITQUWGTWRH-UHFFFAOYSA-N 468.513 4.185 0 50 JIAA O=C1C[C@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Br)cc1 13660562 GHVQWUXZBXJBPX-SFHVURJKSA-N 483.193 4.210 0 50 JIAA CC(=O)N1CCN(c2nc3cc(C)ccc3cc2CN(C(=O)c2sccc2C)C2CC2)CC1 14886182 IIBOGSWYJUSUNC-UHFFFAOYSA-N 462.619 4.386 0 50 JIAA COc1cccc(C[C@@]2(CCC(=O)N3CCC(c4nc5ccccc5o4)CC3)CCC(=O)N2)c1 14973102 ZUJKDAPEXLFDTD-MHZLTWQESA-N 461.562 4.214 0 50 JIAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 15068355 QKAPONPXADMYQV-UHFFFAOYSA-N 457.574 4.055 0 50 JIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc(OC)ccc3OC)C2)c1 170615310 TWCGWHYDJLGBTO-DEOSSOPVSA-N 482.558 4.261 0 50 JIAA Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(c6ccc(C)c(Cl)c6)C(=O)[C@H]45)[C@H]3C2=O)cc1Cl 239309426 HPMFRSLVILBDQY-DSYGGFRYSA-N 495.362 4.337 0 50 JIAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492578 UEBUFYWOGSAVPX-UMKUADMDSA-N 487.681 4.149 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCCCN2CCOCC2)cc1F 1775965327 VYOZCTJJKIAPCK-GOTSBHOMSA-N 492.595 4.019 0 50 JIAA Cc1c(NC(=O)NC[C@H](F)c2ccc(Br)cc2)nnn1Cc1ccccc1F 1875337231 UOLYPWPHQNATIP-KRWDZBQOSA-N 450.287 4.369 0 50 JIAA C[C@@H]1CCCC[C@@H]1CC(=O)N1CCC[C@@H](C2CCN(c3nnnn3-c3ccccc3)CC2)C1 1875337942 JTFGHRDIJQVYOB-YMPZKCBVSA-N 450.631 4.334 0 50 JIAA CCc1cc(C(=O)N[C@H](c2ccccc2)[C@H](C)NC(=O)C[C@H]2Oc3ccccc3NC2=O)sc1C 2325877023 HQVGVSKUNCRWKZ-HKFAVZMWSA-N 491.613 4.385 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 885136 XMQXLNMADZWBKU-UHFFFAOYSA-N 473.392 4.321 0 50 JIAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 1122984 WMHXMZZCNITBBZ-UHFFFAOYSA-N 469.401 4.160 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(Br)cc1 1138529 ZWYJKVOLTKSFOE-DEOSSOPVSA-N 450.332 4.499 0 50 JIAA COc1cccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 1145554 XKPMQUVERWABNL-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1 1173922 JQEPFBOAOVFTCP-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccccc2)cc1Cl 2884717 VIBUJQPFGLUZPA-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)c1 2956205 IYSWFUWECJMPHB-LWUPDDLQSA-N 499.567 4.022 0 50 JIAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2982778 ZXKGMHZXNLWTQR-UHFFFAOYSA-N 472.994 4.211 0 50 JIAA COc1ccc(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(C)cc2)cc1Cl 8599472 YPPKUEGFTXYNBV-UHFFFAOYSA-N 470.978 4.338 0 50 JIAA aggregator CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1OC 9498223 WKQKODHGQACBRT-UHFFFAOYSA-N 481.545 4.206 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H]2c2nccs2)c2c(c1)ncn2CCc1ccccc1 11782573 IECFWANZOYRULU-QFIPXVFZSA-N 489.601 4.298 0 50 JIAA Cc1ccccc1-c1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)Nc2ccc3c(c2)COC3)cc1 11983187 IFWSGCGIOPSHAP-VPUSJEBWSA-N 480.572 4.133 0 50 JIAA CCOc1ccc2nc(N3CCC[C@H]3C(=O)N3CCCOc4c(cccc4OC)C3)nc(C)c2c1 12244725 VUHTZRFXHINQFG-QHCPKHFHSA-N 476.577 4.126 0 50 JIAA CC(C)C[C@H](NC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccc(Br)cc1)C(=O)O 12382154 FRKOXXPLPJQRQO-GQEMFKIVSA-N 493.785 4.489 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cc(OC)c(OC)cc3OC)cnc2n1CCC(C)C 14541290 OOLDJOGASYKZGZ-UHFFFAOYSA-N 498.580 4.465 0 50 JIAA CC[C@@H](C)n1cc(C(=O)N(C)CCOc2ccc(C)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14981889 UWLAYIQLHGJINY-OAQYLSRUSA-N 467.610 4.295 0 50 JIAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc1OC 14983218 OAXYZCWKEVEEJO-UHFFFAOYSA-N 496.629 4.123 0 50 JIAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)[C@H](C)Oc3cccc(Cl)c3)O2)CC1 14994029 KLLXPUWAWIYIQW-CVDCTZTESA-N 473.013 4.446 0 50 JIAA CC[C@H](O)C1CCN(Cc2nc(N(C)Cc3ccc(OC)c(OC)c3)c3ccccc3n2)CC1 14995008 JBDARZXVJVZLGS-QHCPKHFHSA-N 464.610 4.266 0 50 JIAA COc1ccc(Br)cc1/C=c1/sc2nc(-c3oc4ccccc4c3C)nn2c1=O 16730815 WWGUVUUZVJVYQC-LICLKQGHSA-N 468.332 4.191 0 50 JIAA CSCC[C@@H](CO)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4 253413233 UEPKRRFGDNUHBQ-INIZCTEOSA-N 457.592 4.198 0 50 JIAA biogenic COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc2c1OCCO2 253414318 XBYAMOZUTVNMFY-QHCPKHFHSA-N 473.529 4.202 0 50 JIAA biogenic FC1(F)CCC[C@@H]1Cn1nc(-c2cncc(Br)c2)nc1CCOC1CCOCC1 1875349319 TYROGWQSBZBSPO-OAHLLOKOSA-N 471.346 4.276 0 50 JIAA O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)Nc1cnn(-c2ccc(Cl)cc2)c1 1875353045 VGRMPJRWIATPDT-UHFFFAOYSA-N 451.870 4.274 0 50 JIAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3 643340 FBPSPDWXYZYPNK-UHFFFAOYSA-N 479.631 4.076 0 50 JIAA CC(=O)c1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1 866114 QJMIFAYRKGVYMZ-UHFFFAOYSA-N 465.369 4.079 0 50 JIAA Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)cc1 1158820 WIQQYVXKBGQSBD-UHFFFAOYSA-N 481.501 4.182 0 50 JIAA CCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1 8588421 OHUSQGWMKAYNOG-UHFFFAOYSA-N 457.958 4.086 0 50 JIAA O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cc(=O)c2ccccc2o1 8612262 ZADRBNGOFZZDCD-UHFFFAOYSA-N 459.527 4.311 0 50 JIAA COc1cccc(N2CCN(C(=O)c3ccc(C[S@](=O)Cc4ccc(Cl)cc4)o3)CC2)c1 9115818 LEDISLYTFWIXSM-YTTGMZPUSA-N 472.994 4.353 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)CCc1ccc(C)cc1)C2 11785332 NWEICCQGLVNGCU-UHFFFAOYSA-N 498.626 4.161 0 50 JIAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1F 12212715 LCFBPEHBYIVMEG-AAHGLTIQSA-N 477.624 4.294 0 50 JIAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(C(=O)C1=CCCCC1)CC2 14985712 MJHLVNVWJKZXKX-SXOMAYOGSA-N 458.602 4.476 0 50 JIAA CC(C)C[C@]1(C2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2cccs2)C1=O 14993228 DOBICLLYJHDPAI-HHHXNRCGSA-N 481.662 4.474 0 50 JIAA C[C@H](CN1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1)c1ccccc1 15000224 FSDDTFMJKLIJTE-HXUWFJFHSA-N 483.568 4.137 0 50 JIAA O=C(O)c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 245240302 QPELFQUWYHBPOB-NJYVYQBISA-N 493.313 4.198 0 50 JIAA COc1cc(N2CCN(C(=O)Cc3csc4nc(-c5ccccc5)cn34)CC2)ccc1F 1875290022 HFCSQIPOCVIAOZ-UHFFFAOYSA-N 450.539 4.102 0 50 JIAA O=C(CN(CCO)C[C@H](O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1C(F)(F)F 2325860547 LCGPNPMLTDGEDK-KRWDZBQOSA-N 495.723 4.088 0 50 JIAA O=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 655590 QCGPTIWVWRWHLD-GOSISDBHSA-N 460.225 4.295 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCCC2 919722 USYUAOFZCZJSKC-ABAIWWIYSA-N 479.484 4.428 0 50 JIAA COc1ccc(C(=O)NC(=S)N(Cc2ccccc2)CC2CC2)cc1I 1077669 FLPPVKHNRXNIGG-UHFFFAOYSA-N 480.371 4.227 0 50 JIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 1092977 RCHMYEOQCSIPCQ-FPWWFTSNSA-N 465.505 4.038 0 50 JIAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(Br)cc1 1138531 ZWYJKVOLTKSFOE-XMMPIXPASA-N 450.332 4.499 0 50 JIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(NC(C)=O)c2)C(Cl)(Cl)Cl)cc1 1232185 LTWBRJXGZAWIMX-QGZVFWFLSA-N 489.812 4.066 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC)cc2)c(OC)c1 2881556 UYMRMEWCYQUARO-UHFFFAOYSA-N 458.561 4.479 0 50 JIAA O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2nnc(-c3ccccc3Br)n12 2884070 ZNZAVTDFEIXBOT-AUWJEWJLSA-N 453.148 4.435 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(Br)cc2)cc1 2958279 JIPUVALRBSKIQC-UHFFFAOYSA-N 487.419 4.312 0 50 JIAA CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 2993283 LNHJNPQLVRAZHP-UHFFFAOYSA-N 456.951 4.372 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 11813150 WTBKMBBZHADABY-JOCHJYFZSA-N 476.646 4.158 0 50 JIAA Cc1ncc2c(c1CNC(=O)CCOc1ccccc1)CCN(C(=O)Cc1ccccc1Cl)C2 11841976 LMGCTDLCTOPACP-UHFFFAOYSA-N 477.992 4.256 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 12030432 GRECQRAZUSAAPF-ZSEKCTLFSA-N 489.519 4.060 0 50 JIAA CCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)cc1 12243550 ODILLJKTKCUNQW-UHFFFAOYSA-N 487.575 4.385 0 50 JIAA CCOCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 12281658 OIXNQUFKKZXAMV-RUZDIDTESA-N 492.597 4.421 0 50 JIAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCSCc1ccccc1 13615201 TYUQHULPWMECQF-UHFFFAOYSA-N 454.617 4.316 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1Cl 13739316 UWJNTYRQNRNQGV-YWFITGJYSA-N 473.381 4.105 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1c[nH]c3ccccc13)CC2 14531666 FGHOWBAJBNXWCM-UHFFFAOYSA-N 456.546 4.372 0 50 JIAA CCOC(=O)[C@@H](C)Oc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1Cl 16474505 OEHHHGVHEVLIQV-JLTOFOAXSA-N 473.982 4.102 0 50 JIAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 16700115 GANOSYNRHWABCE-QDUHJBTASA-N 482.627 4.039 0 50 JIAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)sc21 20616179 OXNBSWHGVZYTRH-UHFFFAOYSA-N 458.828 4.338 0 50 JIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@H](CO)C1)C(=O)c1cccs1 20775923 PUNKVWUANHRUNT-KRWDZBQOSA-N 474.026 4.447 0 50 JIAA Cc1ccc(S(=O)(=O)N2CC[C@@H](C)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 22339352 GYARDBFAYYKVNC-HXUWFJFHSA-N 470.616 4.486 0 50 JIAA O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 207892810 LAYSXONAXKMGOF-LJQANCHMSA-N 484.375 4.409 0 50 JIAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@H]2CCCN21 245245215 CBLIVWJSXAKKQY-XMODTWTHSA-N 470.356 4.041 0 50 JIAA CC(=O)N(c1ccc(C)cc1)c1nc(COC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cs1 919366602 YAQIQUDIBXWGHY-UHFFFAOYSA-N 494.548 4.497 0 50 JIAA COc1ccc2cc1OCCCN(C(=O)[C@H]1CC1(C)C)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857697202 KETDWSNCITZAPL-JOCHJYFZSA-N 489.616 4.083 0 50 JIAA O=C(NC[C@H]1CCCN(C(=O)NCC[C@H]2CCOc3ccccc32)C1)Nc1cccc(F)c1 1875342626 ZZOOSKHNNALZLI-MOPGFXCFSA-N 454.546 4.325 0 50 JIAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCO2 679929 YLHKQGUCWLRJNS-MKICQXMISA-N 456.454 4.448 0 50 JIAA CCOC(=O)c1c(NC(=O)COc2c(F)c(F)cc(F)c2F)sc(C(=O)N(CC)CC)c1C 1097825 SQWZVKBMQIJHJA-UHFFFAOYSA-N 490.475 4.289 0 50 JIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1 1115486 BJWAKUIDIYAWKE-UHFFFAOYSA-N 484.464 4.456 0 50 JIAA CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 1146749 BSUZXCOASGYSNP-UHFFFAOYSA-N 479.602 4.291 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8818898 PFKFGWQZMFKZPT-OAORYMKYSA-N 456.567 4.129 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(Oc4ncccn4)cc3)CC2)[C@H]1OC 12328889 WFUULUHVJHXXFU-FTJBHMTQSA-N 472.589 4.399 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N[C@H](c3cccnc3)C(F)(F)F)CCC(=O)N2)cc1 15000598 KWCSFJLEVYRIFB-RTWAWAEBSA-N 451.514 4.195 0 50 JIAA COc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc3ccccc23)cc1 17247956 XSLJHBKAFRIILX-UHFFFAOYSA-N 489.601 4.201 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CN1Cc1ccc(F)c(F)c1 55042143 QXHMQCCMVHMGQK-ACJLOTCBSA-N 476.829 4.183 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cc(F)ccc3F)C2)cc1 55089590 HJNQEVFCCNBAQS-VWNXMTODSA-N 469.557 4.420 0 50 JIAA Cc1ccsc1CN1CCN(c2cccc3c2C(=O)N([C@@H](C)c2nccs2)C3=O)CC1 64093253 WOZLYVXVNNLTBQ-INIZCTEOSA-N 452.605 4.192 0 50 JIAA O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O 117394176 ZRLJEHIUGYTTSZ-UHFFFAOYSA-N 460.353 4.317 0 50 JIAA COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 195470236 GZCHQBUGYHLBKE-OJJQZRKESA-N 452.510 4.079 0 50 JIAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@H]3C2=O)cc1 245311087 MEOVXIPFMQXRAW-DNVJHFABSA-N 450.441 4.415 0 50 JIAA CCOC(=O)c1c(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)sc(C(=O)N(C)C)c1C 1875253655 XLPZRQJDBNRZER-UHFFFAOYSA-N 489.594 4.463 0 50 JIAA CCCc1c(C)c2ccc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc2oc1=O 627497 YJWVNXRJLBVTEM-QHCPKHFHSA-N 471.575 4.271 0 50 JIAA biogenic O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccc(Br)cc1 1005864 SXIRFNKPAWOUQC-UHFFFAOYSA-N 467.345 4.423 0 50 JIAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 1058540 YLQWYDXBVXCUBI-GOSISDBHSA-N 483.565 4.188 0 50 JIAA COC(=O)c1ccn(Cn2nc(-c3ccc(OC)cc3)c(Cl)c2-c2ccc(OC)cc2)n1 2733347 OPZGQTBIQAETLH-UHFFFAOYSA-N 452.898 4.377 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCC2 2797201 XUOADUVQADGUEJ-UHFFFAOYSA-N 493.010 4.422 0 50 JIAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c1 2873948 NJUOFWCWXMBGKU-UHFFFAOYSA-N 494.616 4.027 0 50 JIAA CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)n1 8613801 IMKDYMMNRVLOGW-AWEZNQCLSA-N 469.032 4.446 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)CC1CCCC1)C2 11912310 WIROAIJATLVCCI-UHFFFAOYSA-N 476.620 4.109 0 50 JIAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3csc4c3CCCC4)CC2)N1 12165146 CCTXAVRYCCFADQ-AREMUKBSSA-N 465.619 4.080 0 50 JIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2[nH]nc3c2CCCC3)cc1OCc1ccco1 12241010 FWPWEDRWKSHWHX-IBGZPJMESA-N 465.550 4.291 0 50 JIAA O=C1CN(Cc2c[nH]nc2-c2ccc(F)cc2)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 14533918 XGWNSXQDJGTQJI-AREMUKBSSA-N 485.563 4.041 0 50 JIAA COc1ccc(CC[C@@H](C)N2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 14542092 FBAAMNGDCOUKEP-OAQYLSRUSA-N 475.637 4.252 0 50 JIAA COC(=O)[C@H]1CCCCN1C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 14994266 GSNYAWOWRBKENJ-HSZRJFAPSA-N 476.577 4.155 0 50 JIAA COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)[C@@H]2CCCCN2C)cc1 20914220 IQAGWYOBVDEMDB-VWLOTQADSA-N 464.585 4.462 0 50 JIAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCc3cn4ccccc4n3)CC2)cc1 299757246 KBVPAYLFNQDGFF-UHFFFAOYSA-N 455.562 4.110 0 50 JIAA COc1cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cc(OC)c1O 1857688763 FKAKDMFTINFPAZ-JOCHJYFZSA-N 468.594 4.121 0 50 JIAA O=C(OCc1ccccc1)N1CCO[C@@H](c2nc([C@H]3CCCN3C(=O)C(F)(F)F)cs2)C1 1875320007 CFQRIJWZLKILFE-IAGOWNOFSA-N 469.485 4.079 0 50 JIAA COc1ccc(CC(=O)NCc2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1 633912 GVOJJRXIXGQFAM-UHFFFAOYSA-N 451.379 4.282 0 50 JIAA COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cccc(OC)c5O)c(=O)n42)c2ccccc2CC3)cc1 8445228 QQLHVDUBXWWWQD-MKWGYRPRSA-N 496.588 4.042 0 50 JIAA COc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)c1 8603856 FPRLKDYJNNQXBQ-UHFFFAOYSA-N 461.543 4.475 0 50 JIAA O=S(=O)(c1ccc(Cl)s1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 11791182 ALDSVDUOJHUEFE-OAHLLOKOSA-N 452.989 4.024 0 50 JIAA COCc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1ncc2c(n1)-c1ccccc1CC2 12191336 RANXIVPEPOKXHX-QFIPXVFZSA-N 494.477 4.003 0 50 JIAA O=C(Cc1ccc(N2CCNC2=O)cc1)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1 12243875 JNXMNQYOOISBMH-UHFFFAOYSA-N 486.620 4.100 0 50 JIAA CC[C@@H](N1C(=O)N[C@@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418726 FCNWCWMJZWPSSC-YZSBCWNASA-N 493.526 4.230 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 12420683 YOXCTYOGGHOGRP-DEOSSOPVSA-N 473.529 4.113 0 50 JIAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCc1ccccc1 16447682 OCVRBLLATINCFV-RUZDIDTESA-N 457.530 4.219 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(F)cc2)cc1 16448714 XRTFMDDTZQPQLD-UHFFFAOYSA-N 464.465 4.337 0 50 JIAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3cccs3)C4=O)CC2)c1 55357748 CRYOLWOCJZMAQM-GOSISDBHSA-N 461.587 4.436 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](CN3CCCCC3)[C@@H]2CO)cc1OC 96028145 PBNSELWGKLWQNA-DVBNTOJCSA-N 455.595 4.120 0 50 JIAA CCCC[C@H](CC(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239254608 YMBRBFFTAJKUOY-MIVMFVEVSA-N 463.574 4.111 0 50 JIAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NC[C@H](CC(=O)O)c2ccc(Cl)cc2)CC1 245257457 ZVZFHSIOUKHGJG-SZMVWBNQSA-N 452.979 4.346 0 50 JIAA CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2(C)C)cc1 1201249429 DDALDWZNOYBYNM-HRAATJIYSA-N 455.530 4.307 0 50 JIAA O=C(O)COc1ccccc1CN1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857702407 AEGLOIWWMFRENJ-XMMPIXPASA-N 480.605 4.139 0 50 JIAA O=C(NCc1nn(-c2ccccc2)c2c1CCC2)[C@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1 1875254270 LIMODVYQZXISPN-IBGZPJMESA-N 467.573 4.011 0 50 JIAA Cn1ncc(C(=O)NC[C@]23CCC[C@@H]2N(C(=O)OC(C)(C)C)CCC3)c1Cc1ccccc1 2325825348 NFKXIIWFDSBUCQ-BKMJKUGQSA-N 452.599 4.311 0 50 JIAA O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc(Br)cc1 1144582 SJCYLWXKDQKPFT-SNDHGLFQSA-N 488.337 4.247 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1166067 FDERVVOXCADDHK-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1ccccc1CNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1174636 UDOGTWMJMDPKKT-UHFFFAOYSA-N 472.994 4.477 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 2866984 CAIDJZQQYQZCOP-GOSISDBHSA-N 481.622 4.074 0 50 JIAA CC(C)Oc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1 8589109 WEVFPHBSVFDIEQ-UHFFFAOYSA-N 466.541 4.415 0 50 JIAA CC(C)Cn1cc(C(=O)NC[C@H](c2ccccc2)N2CCCCC2)c(=O)c(C(=O)N2CCCCC2)c1 11979386 RRZOZQGWTRMCNQ-AREMUKBSSA-N 492.664 4.087 0 50 JIAA CN1CCC(N(C)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc(F)c4)C3)c2)CC1 12036862 MZJVCVNEMOHZFB-QFIPXVFZSA-N 453.602 4.283 0 50 JIAA O=c1c(CNCCc2c[nH]c3ccccc23)cc2cc3c(cc2n1CCN1CCCCC1)OCO3 12149463 GQUBQUAYUSZIHE-UHFFFAOYSA-N 472.589 4.030 0 50 JIAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 12152810 GRCPBQKHIZOFPC-DEOSSOPVSA-N 457.549 4.489 0 50 JIAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 12201547 KTOYETZTMZZGLI-NDEPHWFRSA-N 498.608 4.179 0 50 JIAA O=C(c1csc(-c2cccs2)n1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 14535279 HRGUVEACPCLOET-HXUWFJFHSA-N 496.658 4.469 0 50 JIAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN([C@@H](C)CCc1c[nH]c3ccccc13)CC2 14542182 HWXCTWPAFRVBNF-FQEVSTJZSA-N 459.594 4.203 0 50 JIAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4ccc(C)s4)C3)cc2)CC1 14969107 SMAUAOUEWBEVJI-QFIPXVFZSA-N 485.650 4.262 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)C1 14998063 UXLXBDYOJYCTLI-VIZCGCQYSA-N 489.660 4.432 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 15071234 UTVAJQHBMBKPJF-UHFFFAOYSA-N 488.592 4.402 0 50 JIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cncc(Br)c1 15919215 FGDNPQGECCKYLW-UHFFFAOYSA-N 483.341 4.198 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(Br)cc2)cc1 101672279 HBCMAXVWDVGCAR-FIKGOQFSSA-N 477.424 4.258 0 50 JIAA O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cccc(CN2C(=O)CNC2=O)c1 115931438 LAQONJHDJLCJHL-UHFFFAOYSA-N 496.445 4.262 0 50 JIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 169297198 IMDMMHSHFQTNPS-FPAYPSAMSA-N 457.548 4.414 0 50 JIAA CCc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169758572 WRBKAZWAGRRAHU-VWLOTQADSA-N 490.579 4.025 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c(C)c1 169775299 HACKCVUDRASABY-DEOSSOPVSA-N 476.552 4.401 0 50 JIAA COC(=O)CN[C@@H](c1ccccc1)c1ccc(Cl)cc1NC(=O)c1cc(OC)c(OC)cc1OC 253430706 XNFOAUNPUKWOHI-VWLOTQADSA-N 498.963 4.470 0 50 JIAA COc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccccc3SC)C2)c(OC)c1 299768478 NVZGCIIEZFMVEU-UHFFFAOYSA-N 491.613 4.258 0 50 JIAA N[C@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2cccc3ccccc23)C1 299775907 LVBFWIJPWWOTJN-DHLKQENFSA-N 482.550 4.109 0 50 JIAA O=C(NC[C@@H]1CCCN(C(=O)NCC[C@H]2CCOc3ccccc32)C1)Nc1cccc(F)c1 1875342627 ZZOOSKHNNALZLI-OALUTQOASA-N 454.546 4.325 0 50 JIAA O=C1CN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3-c3ccccc3)c2)c2ccncc2N1 1875345687 FVATVHWLRDRCMC-UHFFFAOYSA-N 484.537 4.148 0 50 JIAA COc1ccc(Cn2cnc(NC(=O)[C@@H]3CCCc4sc(=Nc5ccccc5)[nH]c43)n2)cc1 2325786241 XYOUBKFYZZJRPP-LJQANCHMSA-N 460.563 4.016 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2cccc(Cl)c2)cc1 2815610 PRGJZHRVTMHYNQ-UHFFFAOYSA-N 456.995 4.198 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccc(C)cc1 2988358 MABMIZXEZFOPMR-UHFFFAOYSA-N 488.631 4.150 0 50 JIAA CC[C@@]1(C2CCN(Cc3c(C)[nH]c4ccccc34)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11978594 SAKLYEPWNNRDSV-NDEPHWFRSA-N 488.588 4.318 0 50 JIAA COc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1F 12218073 XSKIORDHYDNEGI-XMMPIXPASA-N 492.595 4.112 0 50 JIAA O=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1 14884356 DSLMCBQZQIZKPL-QHCPKHFHSA-N 462.525 4.378 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)c3cccc(-c4ccco4)c3)CC2)NC(=O)N(CCN(C)C)C1=O 14888941 HLTHZASUIFPKOA-MUUNZHRXSA-N 494.636 4.087 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)CC1=CCCCC1)CC2 14986431 APDUYESAGZUCJR-FTJBHMTQSA-N 459.590 4.332 0 50 JIAA CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 14991027 YWXVDMDSXLVPCQ-UHFFFAOYSA-N 458.566 4.367 0 50 JIAA COc1ccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)c3ccccc3n2)c(OC)c1 20562419 IKJYGHHZHNNZRL-JOCHJYFZSA-N 459.424 4.392 0 50 JIAA COc1cc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)ccc1OCc1ccccc1 33344821 SHSKBJJMAZXQKL-HZHRSRAPSA-N 455.539 4.262 0 50 JIAA Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)C2)n1 115754557 MAAZPCFGPKIZAC-ZJSXRUAMSA-N 469.541 4.335 0 50 JIAA O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758586 ADIWGITUZCSCHN-QHCPKHFHSA-N 496.970 4.116 0 50 JIAA COCc1ccc(C(=O)N2CCOc3ccc(CN4CCN(C)C[C@@H]4c4ccccc4)cc3C2)s1 299790763 CVYWNPVJLXEZSZ-RUZDIDTESA-N 491.657 4.418 0 50 JIAA COc1ccc2cc1OCCCN(Cc1cccnc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857702637 FKCJTCOCYBIJEH-UHFFFAOYSA-N 484.600 4.106 0 50 JIAA CC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)[C@@H](C)C2)cc1 644468 DQIVPQGECINPCD-IBGZPJMESA-N 464.653 4.017 0 50 JIAA CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Br 675305 CCRDYMCSRROSGJ-UHFFFAOYSA-N 481.412 4.020 0 50 JIAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 710183 YQUXALRBIZNQDG-UHFFFAOYSA-N 468.579 4.344 0 50 JIAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Br)oc1N1CCOCC1 730279 QUZAXJJALYQHBF-UHFFFAOYSA-N 483.771 4.427 0 50 JIAA O=C1C=CC(=O)N1c1ccc(-c2cc(-c3ccc(N4C(=O)C=CC4=O)cc3)nc(-c3ccccc3)n2)cc1 842485 VXEZDZAWPICGEI-UHFFFAOYSA-N 498.498 4.336 0 50 JIAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2Cl)cc1 1012574 NVLUERNLVGBSLW-UHFFFAOYSA-N 456.995 4.198 0 50 JIAA O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccccc1I 1218642 VBDHCTISBWBOBC-AWEZNQCLSA-N 466.325 4.325 0 50 JIAA CCOC(=O)[C@](O)(c1cc(C)c2nc(NC(=O)c3ccc(F)cc3)sc2c1)C(F)(F)F 2872061 ZDBQUDURWABLAI-LJQANCHMSA-N 456.417 4.309 0 50 JIAA NS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc2)cc1 9057023 UBQRLHOIUBOFCR-UHFFFAOYSA-N 497.661 4.372 0 50 JIAA C=Cc1ccc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 11788519 RGERAAZRXRLAIO-HHHXNRCGSA-N 486.597 4.286 0 50 JIAA COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 12079842 BCIRQGIJQFPLSO-QFIPXVFZSA-N 460.534 4.181 0 50 JIAA COc1cccc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)c1 14744595 MFVIMQAITYFWIM-UHFFFAOYSA-N 478.637 4.368 0 50 JIAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 14879533 AARPSETVBMTSJC-KXTHUWMESA-N 486.660 4.105 0 50 JIAA O=C(Cc1ccc(N2CCC(NCCc3n[nH]c(-c4ccccc4)n3)CC2)cc1)NCc1ccccc1 14882944 PFSAVFICMNHYEY-UHFFFAOYSA-N 494.643 4.132 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@@H]2CCOC(C)(C)C2)c(CCc2ccccc2)n1Cc1ccccn1 14993802 XHLXWWGBZJPVIV-JOCHJYFZSA-N 459.590 4.073 0 50 JIAA CN(C)CC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 15070191 LUDMKYMLCQNKGC-HSZRJFAPSA-N 465.569 4.055 0 50 JIAA CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)cc1 15943537 OTRORFKGRONKKO-IBGZPJMESA-N 483.634 4.103 0 50 JIAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2cccc(O)c2)CC1 20220746 ZFFWSUCHXKLIKJ-UHFFFAOYSA-N 467.616 4.350 0 50 JIAA O=C1CC[C@@H](N2CCN([C@@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl 20235238 MDKYWBZZNZXBGM-JWQCQUIFSA-N 452.042 4.396 0 50 JIAA COC(=O)CC[C@H]1CN(C/C=C/c2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 23338516 RDVLEGDGKRWUMH-PEWONRNSSA-N 477.649 4.174 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1 100463467 QFYNHSIJRAZEIP-VWLOTQADSA-N 456.542 4.492 0 50 JIAA O=C(Cc1ccc(Br)cc1)N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169753635 BLCBASDHAJNKOB-LJQANCHMSA-N 457.347 4.306 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239309214 HHYMFRJITQERRX-LEZSPFLNSA-N 463.331 4.259 0 50 JIAA O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 261136730 MFJOWCFANZXQBU-MXVIHJGJSA-N 459.525 4.156 0 50 JIAA C[C@@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1nc(C(F)(F)F)n[nH]1 1465554811 WXVBVPREYBRBFC-SECBINFHSA-N 453.812 4.007 0 50 JIAA CC(C)c1nnc(N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)s1 1857724523 ZUPPYXOGSBOFET-IBVKSMDESA-N 476.602 4.499 0 50 JIAA O=C(N[C@@H]1CCc2c[nH]nc2C1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 1875325245 JXFQNAOOXUBIAE-OAQYLSRUSA-N 466.520 4.296 0 50 JIAA Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3cc(-c4ccc5ccccc5c4)[nH]n3)C2)cc1 1875332314 WIOHWKFLGGWAEF-FQEVSTJZSA-N 488.613 4.369 0 50 JIAA CC[C@@H](Oc1ccccc1C(C)C)C(=O)NCCN(C(=O)c1cnn2ccsc12)C1CC1 2325827159 XKUXGFJAIKPVLE-HXUWFJFHSA-N 454.596 4.098 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 1137129 WDCNKSRUCBEGGO-UHFFFAOYSA-N 490.940 4.095 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1 2057239 BVPGXAWJBWGBDL-HXUWFJFHSA-N 452.576 4.466 0 50 JIAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccccc2F)cc1OCC(=O)NC1CCCCC1 2850469 ICCYVCHNHWCWLR-UHFFFAOYSA-N 454.951 4.416 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(C)cc2)c2ccccc2)cc1 2985781 HFQCTIPLVNHGHR-UHFFFAOYSA-N 470.616 4.107 0 50 JIAA O=C(CSc1nnnn1-c1cccc2ccccc12)NC(C(=O)O)(c1ccccc1)c1ccccc1 4465645 KSAWATWSPHCMJO-UHFFFAOYSA-N 495.564 4.052 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 11913236 APWGQNPBQABMKO-IRXDYDNUSA-N 494.642 4.437 0 50 JIAA O=C(c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1)N1CCC[C@H](CO)C1 12151910 OWPYUGUHPYLTIE-FQEVSTJZSA-N 475.555 4.309 0 50 JIAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2 14731784 CTWIBZMUXMIDER-QGZVFWFLSA-N 482.572 4.028 0 50 JIAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14741068 FKHJRUDVJYNEHA-UHFFFAOYSA-N 463.607 4.146 0 50 JIAA Cc1c(C(=O)N2CCC(N3CCC[C@H](O)C3)CC2)sc2ncnc(NCCCc3ccccc3)c12 14986799 FLZNFFGZZJVVCA-QFIPXVFZSA-N 493.677 4.106 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(F)cc2)cc1 16393909 RPPCNLDMHGAQSX-UHFFFAOYSA-N 460.571 4.426 0 50 JIAA COCCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2cccs2)C3)CC1 20599238 HWPRIEMBGOPSEB-DEOSSOPVSA-N 495.670 4.001 0 50 JIAA CC(C)N1CCC(N2CCN(Cc3ccc(OCc4ccccc4)cc3)C[C@@H]2CCO)CC1 22926286 CUIGPDREZZYHBA-MHZLTWQESA-N 451.655 4.007 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1cccs1 43759552 NQWPTMQTRXCKPQ-GANRHZMWSA-N 479.410 4.167 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1C 169758801 ZBWJCYJLHHLPEN-XMMPIXPASA-N 476.552 4.401 0 50 JIAA COC(=O)CC[C@@H]1CN(Cc2ccc(OC)c(C)c2C)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206928875 YIFSNKVRMNAKIZ-RSXGOPAZSA-N 497.655 4.417 0 50 JIAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(Br)cc1 239025550 BTKLHWPSSHSLDV-POHNSKBLSA-N 464.315 4.226 0 50 JIAA Cn1nccc1[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253399604 DCYYTTSXDMDJKG-GOSISDBHSA-N 473.529 4.139 0 50 JIAA biogenic CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)CCC(=O)C3CCC(C)CC3)cc2)CC1 1875311126 NYAZFULOSCSJLH-UHFFFAOYSA-N 456.583 4.216 0 50 JIAA CCc1nnc(N(C)Cc2ccc(OC)c(OC(F)F)c2)n1Cc1ccccc1Cn1cccn1 1875333288 MIKDYAOOEGPIJM-UHFFFAOYSA-N 482.535 4.380 0 50 JIAA CC[C@]1(Cc2cccc(C(F)(F)F)c2)CCCN1C(=O)c1cn(CC[C@H]2CCCCN2)nn1 2325839714 BXJWLLJYXIGAFW-NFBKMPQASA-N 463.548 4.457 0 50 JIAA O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)o2)C1=O)N1CCN(c2ccccc2)CC1 981346 OIXVJPOMRHSKKD-HAVVHWLPSA-N 473.554 4.332 0 50 JIAA Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1C 1057232 LIUJLMJIIBRRCQ-MRXNPFEDSA-N 451.386 4.105 0 50 JIAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 1076703 UWKJLIQFBZDILN-LBPRGKRZSA-N 477.359 4.183 0 50 JIAA CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1205491 YIWPCWNTQYZIQH-UHFFFAOYSA-N 458.967 4.250 0 50 JIAA CCN(CC)C(=O)CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c2ccccc21 2190896 VXTSETFOPJGAAP-MHZLTWQESA-N 488.975 4.480 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1cccc2ccccc12 2982821 JTITZSWBPOHDKU-UHFFFAOYSA-N 463.024 4.309 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1 8596452 UZTFICRWHINRAS-GOSISDBHSA-N 489.507 4.456 0 50 JIAA c1cncc(OC2CCN(Cc3ccc4c(c3)CN(Cc3ccc5c(c3)CCO5)CCO4)CC2)c1 12024621 NERLYGNICWEGBM-UHFFFAOYSA-N 471.601 4.455 0 50 JIAA COc1ccccc1CCC(=O)N(Cc1cccnc1)Cc1ccc(O[C@@H]2CCOC2)c(OC)c1 12190188 LJRBJRAIDZIMOJ-XMMPIXPASA-N 476.573 4.428 0 50 JIAA O=C(CCc1ccsc1Br)N[C@@]1(C(=O)O)CCc2cc(Br)ccc2C1 2325876963 GAFGIDHALITZBF-SFHVURJKSA-N 487.213 4.334 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCC2 715651 OFSHVQLPIPCNPJ-UHFFFAOYSA-N 476.620 4.231 0 50 JIAA COc1ccccc1CNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 853224 JTJGCZMSKSQOPU-UHFFFAOYSA-N 458.967 4.245 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCC2 939157 IPFMZYKKUDPAGO-KRWDZBQOSA-N 454.548 4.063 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Br)c(OC)c(OCC)c1 1184897 XZWBYATYBZHATB-IBGZPJMESA-N 491.407 4.350 0 50 JIAA CC(=O)N1CCc2nc3sc(C(=O)Nc4ccccc4F)c(N)c3c(C(F)(F)F)c2C1 1428873 FLZFXIDDQAKXRR-UHFFFAOYSA-N 452.433 4.193 0 50 JIAA O=C(CSc1nsc(SCC(=O)Nc2ccccc2F)n1)Nc1ccccc1F 2383733 VDFDDSMIBRXGLF-UHFFFAOYSA-N 452.533 4.278 0 50 JIAA Cc1cc(C)n(-c2ccc(NC(=O)Cn3nc(C(F)(F)F)c(Br)c3C)cc2)n1 2759490 AVKQQJVZJCDRHC-UHFFFAOYSA-N 456.266 4.414 0 50 JIAA Cc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(Cl)cc2)c1 2880960 REFWBPXYRBJFCC-UHFFFAOYSA-N 454.979 4.429 0 50 JIAA Cc1ccc(S(=O)(=O)N(C[C@@H]2CCCO2)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 9600980 DEYPIWBDRZQCCL-VXKWHMMOSA-N 478.614 4.334 0 50 JIAA OC[C@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2 11881812 WEJNKRFBAPXTHA-XMMPIXPASA-N 467.013 4.267 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2cn4ccsc4n2)O3)c1 12151126 DMKNCWHSWGYHBI-GOSISDBHSA-N 483.977 4.396 0 50 JIAA Cc1ccccc1-c1cccc(CNCc2cc(NS(C)(=O)=O)cc(C(=O)NC(C)C)c2)c1 12151593 TZUQLVAUKZNFTL-UHFFFAOYSA-N 465.619 4.462 0 50 JIAA O=C(N[C@H](NCc1ccccc1)C(Br)(Br)Br)c1ccccc1 15636946 JDFPCWDYZRTUTD-HNNXBMFYSA-N 491.021 4.371 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c1 16399714 GAVKYLHHQWNSOJ-MRXNPFEDSA-N 469.003 4.402 0 50 JIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2Br)CC1 16425831 GEQHUXOHTKKRED-UHFFFAOYSA-N 450.764 4.413 0 50 JIAA O=C(c1cc(S(=O)(=O)N2C[C@@H](c3ccccc3)CC2=O)c(Cl)cc1Cl)N1CCCCC1 16489095 OLGDZSFYAWYMHE-INIZCTEOSA-N 481.401 4.324 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N2CCOCC2)C1 19744486 AZNKHVGJVOKQBU-SFHVURJKSA-N 479.602 4.215 0 50 JIAA CC[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)C(=O)c1ccccc1 239184802 QZMZBGTZXZXKEZ-AKGHTDQDSA-N 455.510 4.062 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 245246788 NVZNKRNUUTUOCC-LUKWVAJMSA-N 473.891 4.241 0 50 JIAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@H]2C1=O 253389821 MUCKZIZNUJMHAC-SBFWRKJZSA-N 486.568 4.177 0 50 JIAA COc1ccc([C@H](CNC(=O)Cc2c(-c3ccccc3)oc3c(=O)cc(C)oc23)N(C)C)cc1 1772491423 ZTGWIOWDLCQXFZ-QFIPXVFZSA-N 460.530 4.332 0 50 JIAA Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)CCCO3)ccc1F 1875333612 DNIFHUVCYAAIMR-UHFFFAOYSA-N 454.523 4.190 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2cccc(Cl)c2)cc1 1119598 FXUYEROUIZTEJC-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1cccc2cccnc12 1128967 RXOKYRBNDIWSGR-CVQXOBEKSA-N 460.489 4.032 0 50 JIAA O=C(c1ccc(N2CCC(NCC3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCC[C@@H](CO)C1 12456144 QBBTYJLLKJCVLZ-MRDIUZOVSA-N 465.682 4.162 0 50 JIAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)[C@@H]3CCCO3)C4)cc(C)c2c1 12457317 JQOFDJINDJBLHB-QFIPXVFZSA-N 478.545 4.136 0 50 JIAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cnn(C)c3C)cnc2n1CC(C)C 14742403 GLOFTFLSMYPIBE-UHFFFAOYSA-N 488.592 4.314 0 50 JIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(C(=O)c2ccco2)CC1 16361217 GCEGKZHTWVXWGA-UHFFFAOYSA-N 483.615 4.263 0 50 JIAA O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C2CCCCC2)CC1 19739864 SYVCVKAFXFWMBT-DDVUFSRBSA-N 470.057 4.459 0 50 JIAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OC(C)C)cc2)[C@H]2CCCCNC2=O)cc1OC 20256754 URJPIUORABXDQO-FWRIEMNASA-N 466.578 4.202 0 50 JIAA COc1cc(NC(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc(OC)c1 65363383 RQSZGTOFQNSOQN-UHFFFAOYSA-N 462.554 4.208 0 50 JIAA O=C(NCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 66327966 XVQCVMKVEGLEGU-XMMPIXPASA-N 474.513 4.295 0 50 JIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(F)c(C)c5)CC4)c3CO2)cc1 169758798 ZQTIPKVMBVLLOJ-XMMPIXPASA-N 492.551 4.102 0 50 JIAA Cc1ccc(CNC(=O)C2CCN(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)cc1 1220811915 VMYDIJMDEZJILJ-UHFFFAOYSA-N 451.464 4.391 0 50 JIAA CSCC[C@@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc(C)no1 1776111612 HBISIRDZLPGJOD-QGZVFWFLSA-N 453.520 4.206 0 50 JIAA O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1875328521 WTDRXPCDXAROFM-UHFFFAOYSA-N 485.286 4.298 0 50 JIAA O=C(O)[C@H]1Cc2c(F)cccc2CN1C(=O)c1cc(I)cc(C(F)(F)F)c1 2325876546 ZBORQTFSUZTUIU-OAHLLOKOSA-N 493.194 4.101 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 817088 VGGWBSZDDXZRLQ-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2ccc(Cl)cc2)cc1 1157215 FJDYRIQRQGQJNR-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(O[C@@H](NC(=O)N1CCCCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3124089 LYVCPBCJDJLCIB-CYBMUJFWSA-N 458.567 4.498 0 50 JIAA CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(=O)OC)CCCCCC2 9498715 XRTKAEZABIQYDX-UHFFFAOYSA-N 455.005 4.190 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 12212370 UETGGDPTBOOEEQ-NDEPHWFRSA-N 497.643 4.456 0 50 JIAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)c(C)n1 13959992 NWKFQRREBPWWCN-LJQANCHMSA-N 484.647 4.402 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 15070404 VARCDRUKLDAGJC-JIPXPUAJSA-N 468.569 4.123 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl 16248384 HSELEJMLBZLQDH-UHFFFAOYSA-N 498.432 4.461 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)NCC2(c3ccccc3)CCOCC2)Cc2ccccc2O1 39490053 KSWLLIYHGHUUHD-MUUNZHRXSA-N 486.612 4.496 0 50 JIAA COc1ccc([C@H](CC(=O)N[C@@H](c2ccccc2)c2nccn2C)c2cc3c(cc2O)OCO3)cc1 824654885 RHSSMZXBPUYEFP-IDISGSTGSA-N 485.540 4.291 0 50 JIAA biogenic COc1ccc(CN(c2ncc(F)s2)S(=O)(=O)c2cnc(Cl)c(Cl)c2)c(OC)c1 1384881823 IALFNDMIPAFXIR-UHFFFAOYSA-N 478.354 4.397 0 50 JIAA COc1ccc(CN(C(=O)[C@@H]2C[C@@H]2C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)c(OC)c1 1775965233 PPEOQTNQOPOWFM-FCHUYYIVSA-N 492.503 4.380 0 50 JIAA O=C1c2ccsc2CC[C@@H]1CC(=O)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 1875333682 HMXFDBZDSUCDDB-MRXNPFEDSA-N 495.605 4.142 0 50 JIAA COc1ccc([C@H](C(=O)N2CC[C@@H](c3cn(C[C@H]4CCC(=O)O4)nn3)C23CC3)C2CCCCC2)cc1 1875343917 YFLHISAPJCRVQA-MVERNJQCSA-N 492.620 4.205 0 50 JIAA O=C(Nc1ccc(I)cc1C(=O)N1CCCC1)c1ccccc1Cl 1111487 BHZGRFGBOMQNEF-UHFFFAOYSA-N 454.695 4.433 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2c(Cl)cccc2Cl)cc1 1161143 OTGZECVCELKFEU-UHFFFAOYSA-N 467.374 4.402 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 9600847 GIXMXBBOVZKNPK-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(F)c2)CCO3)C1 11869232 HNGBILXUVZIONN-HSZRJFAPSA-N 483.628 4.309 0 50 JIAA Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCCc3nc4ccccc4n3C)c2c1 12031935 DNUUZHBKZHOOPH-QHCPKHFHSA-N 495.627 4.340 0 50 JIAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@H]2CC(=O)c3ccccc32)CC1 12051329 CNJKCQVMBIRQOJ-UPVQGACJSA-N 468.544 4.353 0 50 JIAA Cc1c(C(=O)NC[C@H]2OCCc3ccccc32)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 14986551 VOZXOFIECLMLJC-RUZDIDTESA-N 465.557 4.170 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccc(Cl)cc2)cc1OC 16448333 ZZFSRSSNMVFQFK-UHFFFAOYSA-N 488.993 4.177 0 50 JIAA CCNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1ccc(Cl)cc1 32558325 FRZHJXRQKOOIRY-URXFXBBRSA-N 451.998 4.371 0 50 JIAA C[C@H]1CN(C[C@H]2CCCN2CC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)C[C@@H](C)O1 227598719 GMWHUPHPNGATAQ-ZFGGDYGUSA-N 465.642 4.042 0 50 JIAA CCCn1c(CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 247983361 HSLBEOPJJCWBIC-ZADIZFFCSA-N 498.693 4.104 0 50 JIAA CCn1c(SCC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 252430634 BJMOYXGMSRESBW-KHYOSLBOSA-N 487.935 4.174 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 299784613 HILYHBUQYNGXQU-LJQANCHMSA-N 486.494 4.240 0 50 JIAA CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)c1 1875324534 BYIZIDAGINSICA-UHFFFAOYSA-N 493.564 4.403 0 50 JIAA Cc1ccc(OCc2cc(C(=O)N3CCCCNC(=O)C[C@@H]4CCCCN4CCC3)oc2C)cc1 2100533295 JECLDJBDFZOOAN-DEOSSOPVSA-N 481.637 4.462 0 50 JIAA COc1ccnc(Nc2ccc(C(=O)N[C@H]3CCCN(Cc4cccc(C(F)(F)F)c4)C3=O)cc2)n1 2325853380 OAKIEACHOBEJQZ-FQEVSTJZSA-N 499.493 4.169 0 50 JIAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1087583 DZBGLDASIFEXSD-HXUWFJFHSA-N 483.391 4.268 0 50 JIAA O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)c(Cl)cc1Cl 1424440 VNSSXSZZSDXBEP-ZDUSSCGKSA-N 463.770 4.356 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 1435772 ZWEIDLGYFVBAGJ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1F 2056610 PPQYCPWKRUJQPR-JYWRCUDFSA-N 491.371 4.244 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 2812699 LLUSMAKCDNULQI-UHFFFAOYSA-N 491.462 4.208 0 50 JIAA COC(=O)c1sc(NC(=S)Nc2cc(OC)c(Cl)cc2OC)c(C(=O)OC)c1C 2857348 XMWUJWBYZJHCPM-UHFFFAOYSA-N 458.945 4.109 0 50 JIAA COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 2867058 OAXHSFFQNSVVBU-UHFFFAOYSA-N 481.405 4.274 0 50 JIAA O=C1C[C@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 11785381 FWEICCJZDCYFFQ-RBJSKKJNSA-N 489.522 4.311 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2ccc(C)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 11913090 CMLXTGCPDVKYKY-UKILVPOCSA-N 453.602 4.100 0 50 JIAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3ccccc3Cl)cc2c(OC)c1OC 11978849 FSTZKRDIPBJNTO-SFHVURJKSA-N 471.985 4.165 0 50 JIAA CC[C@]1(C2CCN(Cc3cnc(-c4ccccc4)s3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12149535 RKXRHUULOHMOJC-AREMUKBSSA-N 475.618 4.318 0 50 JIAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cc4ccccc4[nH]2)CC3)o1 14967238 YUHGCBINEIRMEF-QHCPKHFHSA-N 490.608 4.074 0 50 JIAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N(C)Cc4ccc5nccnc5c4)C3)nc(C)c2c1 14979901 UIXHZEIJHIFDSC-FQEVSTJZSA-N 470.577 4.155 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 245246789 NVZNKRNUUTUOCC-ODAXIHTASA-N 473.891 4.241 0 50 JIAA O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](c2nc(-c3ccc(-n4cnc5ccccc54)nc3)no2)C1 904488104 ICZAADCQDGYEPM-LJQANCHMSA-N 490.527 4.367 0 50 JIAA Cc1ccc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(Br)c1 1857787686 GGERKSDTGGQDOZ-UHFFFAOYSA-N 466.378 4.342 0 50 JIAA Cc1cc(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)ccc1F 1875256568 QGTXXPQJJVIRLQ-UHFFFAOYSA-N 472.969 4.465 0 50 JIAA CN1CCO[C@H]([C@@H](NC(=O)Nc2ccc(Oc3ccccc3C(N)=O)cc2)c2ccc(Cl)cc2)C1 1875325178 JBZIQYFKFDRPOB-ZEQRLZLVSA-N 494.979 4.425 0 50 JIAA CN1CCN(Cc2ccccc2)[C@@H](CNc2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)C1 1875341817 JMHNSTFPCWAWLL-FQEVSTJZSA-N 472.515 4.347 0 50 JIAA Brc1cnn(Cc2nc(-c3ccc(Oc4cccnc4)cc3)n(C[C@H]3CCCO3)n2)c1 1875349421 WOXFLJVIRNQOGE-HXUWFJFHSA-N 481.354 4.319 0 50 JIAA O=C1CCc2cc(Cl)c(S(=O)(=O)NCc3ccc(CN4CCc5ccccc54)cc3)cc2N1 2325730823 QTOIHQJDQGIQNE-UHFFFAOYSA-N 482.005 4.266 0 50 JIAA Cc1c(NC(=O)CCc2nc(-c3cc(Br)cs3)no2)c(=O)n(C2CCCCC2)n1C 2325824847 STGSXKJLFJIYBF-UHFFFAOYSA-N 494.415 4.446 0 50 JIAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)cc(Br)c1O 706395 CHIFGESFUFCRNA-SFHVURJKSA-N 467.360 4.447 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 821470 CJQUZMQPVMEGRD-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA COc1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)c(Br)c(OC)c1OC 946486 IHGNSMWYEUIVBP-UHFFFAOYSA-N 491.290 4.312 0 50 JIAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2cc(OC)ccc2OC)C(Cl)(Cl)Cl)c1 1218836 GTJZCLFFWIQJTF-QGZVFWFLSA-N 492.812 4.125 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccc(Oc2ccccc2)cc1 2176098 QJBSFHPERQYODI-UHFFFAOYSA-N 470.616 4.295 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 8435287 HHUUMOOWEDSZIQ-DEYZUUILSA-N 464.974 4.117 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1cccs1 8809337 GDYLTXCABJRKHX-BXBHGGAKSA-N 479.410 4.167 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3nc4ccccc4[nH]3)CCC(=O)N2)c2ccccc12 11789292 DGLWLFHUBHFDSB-NDEPHWFRSA-N 470.573 4.355 0 50 JIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(-n3cccn3)cc2)cc1OCC1(C)COC1 12133311 MWYKSEKNYCWNRB-DEOSSOPVSA-N 491.588 4.118 0 50 JIAA CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 12135796 JQFYOCSHWCGZHP-QHCPKHFHSA-N 478.589 4.224 0 50 JIAA O=C(NCCc1cccs1)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12246840 CWGBLSPCVYVPEM-UHFFFAOYSA-N 492.645 4.168 0 50 JIAA Cc1ccccc1CSc1nnc([C@@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1C 12332872 YLUZVCCAKWUONZ-CQSZACIVSA-N 470.542 4.474 0 50 JIAA COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccccc2C(F)(F)F)c(OC)c1 13124615 WHULWISFWJGIMZ-IBGZPJMESA-N 459.428 4.242 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)Cc3ccc(OC)cc3)cnc2n1C 14540706 VFGZCANJGMTATL-HNNXBMFYSA-N 462.506 4.257 0 50 JIAA CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 16276385 OUSALSYXUPYSKW-UHFFFAOYSA-N 450.988 4.383 0 50 JIAA COc1ccc(C2(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CCCC2)cc1OC 16286326 QLVHVMWDDVQPEB-UHFFFAOYSA-N 487.603 4.412 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 16667969 LEPGWNGCYOPONF-IZWBEQICSA-N 464.974 4.117 0 50 JIAA CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNCc2cccs2)CC1 19113688 TZLYDVNYIYRVOL-UHFFFAOYSA-N 469.607 4.383 0 50 JIAA O=C(Cc1ccccc1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 19300516 CZQGUZFQMGSGOY-UHFFFAOYSA-N 484.644 4.012 0 50 JIAA CC(C)(C)c1ccc(-c2nc3s/c(=C/c4ccc(I)cc4)c(=O)n3n2)cc1 25581268 HHHUPYZFPSARFO-SFQUDFHCSA-N 487.366 4.268 0 50 JIAA CCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 101160240 JLLUVUCNTRQVHA-SFHVURJKSA-N 477.380 4.242 0 50 JIAA C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccc(F)cc1 169758593 WEMIMZOXTRHGFH-OSPHWJPCSA-N 494.542 4.162 0 50 JIAA CCCC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226410584 QOZUQGFFIPGLBX-IPNIMKRGSA-N 483.990 4.077 0 50 JIAA COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(-c2ccc(Br)s2)[nH]n1 409414919 ZAUQNIKOTBFTRQ-YJBOKZPZSA-N 481.460 4.254 0 50 JIAA O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1nc(-c2cccs2)n(-c2ccccc2)n1 916803649 ZLUPQCXGSQKKHU-UHFFFAOYSA-N 478.477 4.133 0 50 JIAA CCc1ccc([C@@H](NC(=O)NS(=O)(=O)CCc2ccccc2F)c2cccc(F)c2)cc1 2325841206 IKORRPDRPGDFIH-HSZRJFAPSA-N 458.530 4.488 0 50 JIAA CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)c3ccccc3)C(C)C)cc2)cc1 2325862382 RTWSBAHNLCHOFB-XMMPIXPASA-N 450.560 4.498 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 655811 QPQMCXPQZNNMDF-UHFFFAOYSA-N 450.988 4.255 0 50 JIAA Cc1cc(C(F)F)n2nc(C(=O)Nc3c(Br)cc(F)cc3Br)nc2n1 1003061 XYXIQANSMQJOMH-UHFFFAOYSA-N 479.054 4.287 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)C2CCCCC2)cc1OC 1014997 GXLGEDSPLZEECW-UHFFFAOYSA-N 466.987 4.319 0 50 JIAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc(Br)c1OC(C)C 1111619 JPKZAIUWWLFACY-HXUWFJFHSA-N 488.382 4.189 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccco1 1163234 LBWSBAWSRQYWHQ-UHFFFAOYSA-N 467.374 4.136 0 50 JIAA Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 2781964 BVEZRBOAAZJZHX-MRVPVSSYSA-N 493.355 4.105 0 50 JIAA Cc1c(C(=O)N2CCCC[C@H]2CO)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12078263 ZHRXYDGWTXANNX-FQEVSTJZSA-N 480.634 4.147 0 50 JIAA CC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2 12163072 PTWBQEAAAFVJRF-IBGZPJMESA-N 458.610 4.127 0 50 JIAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CC2)O1)c1ccccn1 12331393 KOGYUIQXUVTTFO-XMMPIXPASA-N 473.548 4.472 0 50 JIAA O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1 12360428 NSSFVUHKFVYOGS-UHFFFAOYSA-N 489.498 4.202 0 50 JIAA COc1cc([C@H]2CC(=O)Nc3c2c(=O)n(C)c2nc4ccccc4n32)ccc1OCc1ccc(F)cc1 12427735 BJRMUCSTPIHGLW-LJQANCHMSA-N 498.514 4.387 0 50 JIAA O=C(NCCc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccccc2)C1 14744905 XBELMKYVHDDTAI-BJKOFHAPSA-N 459.565 4.261 0 50 JIAA COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4C[C@H](C)O[C@H](C)C4)cc3c2)CC1 14972648 GAEHQZLFNCRGLZ-BGYRXZFFSA-N 478.589 4.174 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N(C)[C@H](C)c3nc(C)cs3)c21 15004342 KVZUCRQFXZLDKR-MRXNPFEDSA-N 492.605 4.301 0 50 JIAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c(C)cc1Cl 20344710 ZPAJYXBUCFVFHJ-MRXNPFEDSA-N 457.017 4.321 0 50 JIAA Fc1ccc(N2CCN(Cc3nc(NC[C@H]4CCCO4)c4ccc(Cl)cc4n3)CC2)cc1 20449518 HBMRLDWBUAOVGO-HXUWFJFHSA-N 455.965 4.335 0 50 JIAA Cc1nn(C)cc1CNC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@@H](C)C1 20996388 AWGMWWCYLZINFB-LJQANCHMSA-N 490.604 4.051 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCCC[C@H]5C)C4)c3C2=O)c1 39538071 RGPDKWFVMHLUFW-IFMALSPDSA-N 489.616 4.151 0 50 JIAA O=C(c1ccc(F)cc1)c1ccc(N2CCN([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1 101296133 HWBDWCYOGRUQTM-DEOSSOPVSA-N 491.950 4.164 0 50 JIAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O 248260310 VXQBLUYFLVLSSJ-FSTATDAESA-N 479.374 4.316 0 50 JIAA C[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)Oc1cccc(F)c1 1216222990 AAFSKXXRHCGLDI-MAUKXSAKSA-N 458.534 4.192 0 50 JIAA C[C@@H]1CN(Cc2ccccc2)c2ccccc2N(C(=O)c2cc(O)nc(C3CCOCC3)n2)C1 1875347023 OUXVHVORLMFRIK-LJQANCHMSA-N 458.562 4.379 0 50 JIAA COc1ccc(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3ccc(OC)cc3OC)CC(C)(C)C2)c(OC)c1 669690 WWKKNFDBVODOPM-KWMCUTETSA-N 498.620 4.466 0 50 JIAA O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)c3ccccc3)c1)C2=O 758777 GRHIGERYFCPLCF-UHFFFAOYSA-N 453.479 4.427 0 50 JIAA COC(=O)c1cc(NC(=O)c2cccc(Cn3nc(C)c(Cl)c3C)c2)cc(C(=O)OC)c1 1069208 WCVGZVCXRXBISO-UHFFFAOYSA-N 455.898 4.027 0 50 JIAA CCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1 1109859 TZGNUUSJSYLUJC-FQEVSTJZSA-N 489.366 4.309 0 50 JIAA COC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1121915 CHCUOQOAJFOGIO-QGZVFWFLSA-N 468.531 4.059 0 50 JIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)n1 2503029 DUISIEMKLCXCHX-UHFFFAOYSA-N 460.943 4.035 0 50 JIAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Cl)s3)c3ccccc32)cc1OC 2853405 DREUZNJLPZVVAM-HSZRJFAPSA-N 457.935 4.426 0 50 JIAA CSc1cccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c1 2884820 NFFQMLWTVDDFHM-UHFFFAOYSA-N 465.398 4.403 0 50 JIAA CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)[C@@H](C)Oc3ccccc3)nc2s1 8607339 VLFVRLPPOAOLTJ-MRXNPFEDSA-N 492.557 4.037 0 50 JIAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 11879857 FPESQIPDZDZPTB-UHFFFAOYSA-N 497.535 4.485 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)NCCc3ccccc3C(F)(F)F)CCC(=O)N2)ccc1F 11971960 MAGVDUPDHVLFBU-HSZRJFAPSA-N 466.475 4.184 0 50 JIAA O=C(NCCOc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1)c1ccc2c(c1)OCO2 12190817 KBQMZXYECHFBJS-DEOSSOPVSA-N 459.546 4.346 0 50 JIAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(O)c(OC)c3)cnc2n1C 14539624 ZBLGFKRMERATMM-UHFFFAOYSA-N 488.544 4.258 0 50 JIAA CCC(CC)CNc1cc(C(=O)Nc2cc(OC)cc(OC)c2)cc(S(=O)(=O)N(C)C)c1 14741175 XSWKICOCTRMTSP-UHFFFAOYSA-N 463.600 4.055 0 50 JIAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2cc3ncccn3n2)CC1 14989158 PVDHRRQIBLYZKV-QFIPXVFZSA-N 491.592 4.166 0 50 JIAA O=C(c1n[nH]c2c1CCC2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 15002155 CCIOZUMOPWEMJB-OAQYLSRUSA-N 451.592 4.403 0 50 JIAA Cn1cc(C(=O)Nc2cccc(-c3ccno3)c2)c(C(=O)Nc2cccc(-c3ccno3)c2)n1 20617097 SQSJXAOJGKAMRS-UHFFFAOYSA-N 454.446 4.235 0 50 JIAA CN(c1ccccc1)c1ccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1 20997208 IFHULJFYCOHJGV-UHFFFAOYSA-N 498.606 4.102 0 50 JIAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C(=O)OC)ccc2c1NC(=O)c1cccc(C)c1C 55088670 ODVKYGJJJALMJN-HXUWFJFHSA-N 495.601 4.480 0 50 JIAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)[C@@H](c2cccnc2)N2CCCC2)CC3)cc1 55576313 PQRBUIOZBVLYPK-XZOQPEGZSA-N 464.635 4.208 0 50 JIAA CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1 96024493 YKNAKDFZAWQEEO-IBGZPJMESA-N 468.594 4.222 0 50 JIAA in-vitro Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 141712212 NZDAVJRLOHQADX-UHFFFAOYSA-N 452.504 4.183 0 50 JIAA C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCC[C@@H](C(=O)Nc2nccs2)C1 229821885 HAJLBFVOORQWHU-UYAOXDASSA-N 464.591 4.400 0 50 JIAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nc(-c2ccc3c(c2)OCCCO3)cs1 252535751 GTFQZIVTHZXSMV-QGZVFWFLSA-N 478.530 4.090 0 50 JIAA CC(C)Cn1c(=O)nc(O)c2c(C(=O)Nc3cc(Br)ccc3F)cc(C3CC3)nc21 1776008084 XPVYYUYDUISMPS-UHFFFAOYSA-N 475.318 4.184 0 50 JIAA O=C(N[C@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1)c1ccc(N2CCO[C@]3(CCOC3)C2)nc1 1875360467 AQVQOYCLTCCBEI-JTHBVZDNSA-N 479.474 4.116 0 50 JIAA Cn1c2ccccc2c2cc(S(=O)(=O)NC(=O)Cc3csc(C4CCCC4)n3)ccc21 1875361887 GUZFNHHCODFYQN-UHFFFAOYSA-N 453.589 4.493 0 50 JIAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 623060 ZJIMRWMWAVYABN-UHFFFAOYSA-N 458.543 4.360 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1 634418 MYEJETJVRHHMND-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 1077609 RBYSMHMJIOCDFL-UHFFFAOYSA-N 452.532 4.452 0 50 JIAA CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccc(Br)cc1 1112718 ASVXNADJALXFQQ-BOPFTXTBSA-N 461.381 4.456 0 50 JIAA CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 4099095 BGGYAYMMFYBWEX-HXDOPMNESA-N 481.655 4.489 0 50 JIAA in-vitro COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)C1CCCCC1)C2 11912278 YORATHIYTKQHPB-UHFFFAOYSA-N 476.620 4.109 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(C1CCCCCC1)CC2 14531926 TXWPGVHDUAQBKY-UHFFFAOYSA-N 457.615 4.053 0 50 JIAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@@H]1CCc3ccccc3C1)CC2 14731568 RJQQJIRSNMMPMK-AREMUKBSSA-N 474.649 4.327 0 50 JIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl 19800014 HOTMKMDWMQOGSX-HNNXBMFYSA-N 456.823 4.383 0 50 JIAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 67604310 UXZOQWXRZKLBJX-UHFFFAOYSA-N 457.563 4.010 0 50 JIAA COc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)C1=O 101125198 DJCFEGKCLWXEAB-FDFHNCONSA-N 450.878 4.105 0 50 JIAA CCOc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)c1 170612643 YWHZMLWSPOHXRC-OAQYLSRUSA-N 453.520 4.041 0 50 JIAA CO[C@H](C(=O)NCc1nc(-c2cccc(NC(=O)C3CCOCC3)c2)oc1C)c1ccccc1 299759381 RJVDDLROVGDDAL-QHCPKHFHSA-N 463.534 4.019 0 50 JIAA C=Cn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)cc2)c1 334157355 FTNVRLALUNLKQM-UHFFFAOYSA-O 457.333 4.203 0 50 JIAA CC1(C)CC[C@@H]1C(=O)N1Cc2ccccc2OC2(CCN(C(=O)c3cncc(F)c3)CC2)C1 1875361536 UXGSLVWIDBQOPT-OAQYLSRUSA-N 451.542 4.053 0 50 JIAA Cc1cccc(C(=O)N2CC(C)(NC(=O)[C@@H]3CCSc4ccccc43)C2)c1Br 2325829533 LSVHVEOLTXANEG-MRXNPFEDSA-N 459.409 4.368 0 50 JIAA O=C(N[C@H]1CCN(c2ccccn2)C1)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 2325864706 XJEGWHRGFHIJAW-QHCPKHFHSA-N 472.570 4.044 0 50 JIAA CCOc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)N(CN2CCCCC2)c2ccccc23)cc1 969073 QAEVUZWRBKXDEM-IQGLISFBSA-N 451.592 4.197 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1 1063004 JAYUJWQCTOTJPW-ZDUSSCGKSA-N 476.904 4.407 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)nc(C)n1 1113522 HSVSROQDWSFDCX-ZHACJKMWSA-N 460.918 4.339 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 1148112 CVSSXEKJESGXGR-UHFFFAOYSA-N 493.994 4.208 0 50 JIAA CCSc1nnc2c(n1)O[C@@H](c1cccc(C)c1OC(C)=O)N(C(C)=O)c1ccccc1-2 1159616 PZBKPSPEJXZFQV-QFIPXVFZSA-N 450.520 4.328 0 50 JIAA COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1 1489208 LOCQRDBFWSXQQI-UHFFFAOYSA-N 452.001 4.082 0 50 JIAA in-vivo CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 2064376 VIRNZOYEFLVKAT-UHFFFAOYSA-N 451.342 4.151 0 50 JIAA COc1ccc(OCCSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2875733 BYDVSSCJMLRSHP-UHFFFAOYSA-N 466.485 4.195 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)cc2)cc1 2984549 YMWZEKCGWJPVON-HYARGMPZSA-N 496.928 4.411 0 50 JIAA O=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)c1cccc(I)c1 2988849 XZAGJYJAFCOWDB-UHFFFAOYSA-N 456.663 4.334 0 50 JIAA CCc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 3612509 CTLSZDOBZIBQNX-UHFFFAOYSA-N 480.586 4.486 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)cc1 9289713 JCTGIGDRIPAPMA-UHFFFAOYSA-N 473.986 4.169 0 50 JIAA O=C(N[C@@H]1c2ccccc2C2(CCN(Cc3nc(-c4ccccc4)no3)CC2)[C@H]1O)c1ccccc1 11881329 KIJIVNFLSPESAG-FTJBHMTQSA-N 480.568 4.116 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN([C@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 11980587 JLGGGOQUZRBEHB-YKSBVNFPSA-N 480.653 4.328 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCCn3ccc4ccccc43)c21 12241810 RIEPSTHOVUGBPK-UHFFFAOYSA-N 496.571 4.088 0 50 JIAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cc1O 14535004 IIMPUGGREIYCON-UHFFFAOYSA-N 499.611 4.443 0 50 JIAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccsc1)CC2 14536762 IAKZDHKMUHASCF-UHFFFAOYSA-N 463.603 4.347 0 50 JIAA Cc1nc(CN(C)C(=O)[C@H]2CC(=O)c3sc(NC(=O)c4c(F)cccc4Cl)nc3C2)cs1 15070243 SGISZEWZMBMPBD-LLVKDONJSA-N 492.985 4.357 0 50 JIAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)c1ccccc1 16225651 DOAOQOHFVSMACH-UHFFFAOYSA-N 477.586 4.141 0 50 JIAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 245246412 KXOXXXPWMZQJKL-SCYDXJQRSA-N 490.774 4.386 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@H]54)[C@H]23)cc1OC 248132035 KUFVPMFFUDQHPY-LCXXZLBQSA-N 468.509 4.032 0 50 JIAA Cc1c(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cnn1C 299757941 IQVFGPRVENNQIQ-HSZRJFAPSA-N 456.537 4.195 0 50 JIAA Cc1nc(CN(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)cs1 299765220 KMBCFIADKPQHMC-AREMUKBSSA-N 461.587 4.006 0 50 JIAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1(N3CCCCC3)CCCC1)C2)c1cccs1 299769773 PZDBJNBUFFVOJU-MRXNPFEDSA-N 486.663 4.117 0 50 JIAA O=C(O)c1nnn(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1C(F)F 725240997 QCKPGIASDFLXPN-UHFFFAOYSA-N 468.460 4.500 0 50 JIAA Cc1ccccc1-n1ncc(-c2nnc(Cc3csc(N4CCOCC4)n3)o2)c1C(F)(F)F 1875290702 YBPPDVWWWUNODU-UHFFFAOYSA-N 476.484 4.133 0 50 JIAA C[C@@H](NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1)c1cccc(C(F)(F)F)c1 1875350473 OUQCELOLFWXCKD-CYBMUJFWSA-N 453.424 4.005 0 50 JIAA C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)COCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C 2325707856 JWWFOASKDXXKTG-ROUUACIJSA-N 470.573 4.257 0 50 JIAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H](Cc1ccccc1)c1nc[nH]n1 2325850289 TUGMZRNBXOKCFL-LJQANCHMSA-N 461.913 4.211 0 50 JIAA Cc1cc(Br)cc(F)c1CNS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1 2325877766 ZJLLLMKGUWIGOC-UHFFFAOYSA-N 495.164 4.144 0 50 JIAA COc1cc(NC(=O)CS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c(OC)cc1Cl 719150 WFWRODOTEOCIDM-UHFFFAOYSA-N 472.268 4.442 0 50 JIAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 986084 RIRQHHDSWGOQFR-SSEXGKCCSA-N 496.563 4.347 0 50 JIAA CCOc1c(OC)cccc1C1C(C(=O)OC)=CN(c2ccc(Cl)cc2)C=C1C(=O)OC 1074461 RWBIHXUFCNJOIB-UHFFFAOYSA-N 457.910 4.465 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc2c(c1)OCO2 1078256 MPWYISVOLNOLQW-DEOSSOPVSA-N 480.314 4.185 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cccc(Br)c2)cc1 1220618 YIFPHYNOZCOFKR-UHFFFAOYSA-N 451.386 4.012 0 50 JIAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1cccs1)Nc1ccc(F)cc1 1442579 DXSYDAVGHJDRTR-HXUWFJFHSA-N 455.486 4.435 0 50 JIAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(C)cc3)ncn2c1C(=O)c1ccc(OC)c(OC)c1 2532662 PMGHKZLHYWGNAS-UHFFFAOYSA-N 488.496 4.131 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 2886545 YCCCUIPUBLAWSD-HNNXBMFYSA-N 456.486 4.062 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 2964058 GIMJCYSTUPEWCK-SFHVURJKSA-N 458.580 4.459 0 50 JIAA C[C@H](NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)c1cnn(-c2ccccc2)c1 11963689 COCAQYRTHXMHET-FQEVSTJZSA-N 467.577 4.234 0 50 JIAA COc1cc([C@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1ccccc1Cl 12419544 QJTGLJAXSAVQLS-OAHLLOKOSA-N 467.934 4.471 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1nc(-c3ccccc3)cs1)CC2 14542330 IFCDLESCSPKADS-UHFFFAOYSA-N 489.645 4.457 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@@H](C)O)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14879612 XTROSPYZKWVADP-BFUOFWGJSA-N 461.008 4.361 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 16309953 QIJKMZCXUPFNQW-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O 95641936 CKUFOBCNTCLXJP-UHFFFAOYSA-N 499.552 4.368 0 50 JIAA COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414569 XWDMVPOKVDBLBP-QFIPXVFZSA-N 490.556 4.299 0 50 JIAA biogenic COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)c2c1 263586036 PCMCRAVDYMEALR-DEOSSOPVSA-N 490.604 4.463 0 50 JIAA biogenic COc1ccc(C2(C(=O)N[C@H](CCSC)c3nc4ccccc4n3C)CCOCC2)cc1 334161812 JEBIRYPWTVHYEW-OAQYLSRUSA-N 453.608 4.241 0 50 JIAA COC(=O)c1cccc2[nH]cc(-c3nc(-c4ccc(O)c(OC)c4)c(-c4oc(C)cc(=O)c4O)[nH]3)c12 1857526558 LXAJFXCEHNHVTI-UHFFFAOYSA-N 487.468 4.360 0 50 JIAA CCCc1ccc2c(N)c(C(=O)NC34CC(CNC(=O)OC(C)(C)C)(C3)OC4(C)C)sc2n1 1875352274 ZIKVRXFAMRJMSY-UHFFFAOYSA-N 474.627 4.166 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1116603 GWTSPCLEDNKVHK-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 1119622 ZPVXVSXUBYVQMM-FQEVSTJZSA-N 478.332 4.202 0 50 JIAA COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 1162604 BHGXZNSXWGBUEV-SXGWCWSVSA-N 465.300 4.272 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2978550 IYPCVKMUDOHMSE-UHFFFAOYSA-N 488.993 4.177 0 50 JIAA O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)c(C(F)(F)F)c1 8601931 YPWIJSAVHYFRKY-GOSISDBHSA-N 493.525 4.400 0 50 JIAA CC(C)CC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)C1 11787639 LMMCRVUZYNDMPN-MUAVYFROSA-N 474.601 4.224 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12036119 CROJEGIEQXBVCX-HHHXNRCGSA-N 498.574 4.068 0 50 JIAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12245108 ZIQINUMRVQCHEG-LJAQVGFWSA-N 484.600 4.021 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 14166351 ZNSXDOSBSFZKKT-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC(C)C)cnc2n1CCc1ccccc1 14742431 OZYQIYAJRUPRJY-HXUWFJFHSA-N 450.539 4.003 0 50 JIAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14748717 DCLRJBYTURIAOV-HXUWFJFHSA-N 483.609 4.036 0 50 JIAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccc(CC(C)C)cc2)CC3)c1 14881791 WNSIZSXQVAHBGV-FQEVSTJZSA-N 461.610 4.035 0 50 JIAA CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 16115882 IHAHCRGGUQZFHC-VFPBWNIXSA-N 486.568 4.449 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1cc(F)cc(F)c1)CC3 20137272 GKMBIDHCIQAHMS-HXUWFJFHSA-N 466.557 4.411 0 50 JIAA C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c2C(N)=O)C1 20568953 CSDHHORZEVUFLW-CQSZACIVSA-N 495.476 4.035 0 50 JIAA O=C(NC[C@H](O)COc1cccc(C(F)(F)F)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 115874902 UEBXMHROMOZXJV-REWPJTCUSA-N 485.458 4.329 0 50 JIAA COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137959120 SNVNZNRCDXENJU-RBZQAINGSA-N 494.931 4.417 0 50 JIAA COCc1nc([C@@H](Cc2ccccc2)NC(=O)Cc2c(-c3ccccc3)oc3c(=O)cc(C)oc23)n[nH]1 1776111500 BVVBKNBJGZQRGK-OAQYLSRUSA-N 498.539 4.269 0 50 JIAA C[C@@H]1CN(C(=O)c2cncc(C(=O)N3C[C@H](c4ccccc4)O[C@H](C)C3)c2)C[C@H](c2ccccc2)O1 1875331266 BFTOFPUFURNORV-RLKINFHOSA-N 485.584 4.286 0 50 JIAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)cc1 670689 MIQHVALKUFRANY-OGRZUZBBSA-N 495.604 4.191 0 50 JIAA O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1NC(=O)C1(O)c2ccccc2-c2ccccc21 2848490 CYOKGUBDBSXTDY-UHFFFAOYSA-N 454.869 4.037 0 50 JIAA COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1Cl 2852805 RVGIPMCFXAVBBX-UHFFFAOYSA-N 472.994 4.441 0 50 JIAA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 2936382 MPOXLAWJZCCXPK-LJQANCHMSA-N 468.575 4.085 0 50 JIAA CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c2ccccc12 12411542 FLGRUVCAARKLFX-UHFFFAOYSA-N 474.330 4.024 0 50 JIAA biogenic,in-vitro COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3ccccc3c1)CC2 14532005 DKZLSSPPVZUUFO-UHFFFAOYSA-N 472.589 4.070 0 50 JIAA COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NC2Cc3ccccc3C2)C4)cc1 14956536 IHPPUVCDDLZYPT-NRFANRHFSA-N 471.626 4.324 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Cn3nc(C)cc3C)c2)CN1Cc1cccc2ccccc12 14975087 BPVPFLOGROWNOP-IAPPQJPRSA-N 496.611 4.247 0 50 JIAA Cc1c(C(=O)NC[C@@H]2OCCc3ccccc32)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 14986550 VOZXOFIECLMLJC-VWLOTQADSA-N 465.557 4.170 0 50 JIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3cccc4nccnc34)CC2)n(C)n1 14991758 ZOEDFVOHVYFELP-AREMUKBSSA-N 482.632 4.267 0 50 JIAA O[C@@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccc2F)CC1 19831892 AQVITTJIMMHPSF-HXUWFJFHSA-N 459.359 4.303 0 50 JIAA Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23)c1 20516442 NQCDANBJAVNUFD-UHFFFAOYSA-N 463.588 4.443 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 28629662 WKMXYIKYILIQNF-VOSMRYOYSA-N 496.679 4.242 0 50 JIAA CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]2C1=O 136536023 AYOHHULIYDNMGQ-GXTWGEPZSA-N 493.656 4.200 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1C 169758802 ZBWJCYJLHHLPEN-DEOSSOPVSA-N 476.552 4.401 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 248343086 ZKZUDSGOXJNPSH-RAZUEPIFSA-N 470.356 4.041 0 50 JIAA O=C(C[C@]12CCCC[C@H]1C2(F)F)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288307 WLGUKPHRVLJTMK-FCORRRHLSA-N 452.509 4.310 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(SC)cc2)cc1 839947 FZMXJVFCJHPGSO-UHFFFAOYSA-N 457.577 4.036 0 50 JIAA Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4nc(C)cc(C)n4)CC3)c3ccccc23)cc1 1114674 BBQPEPGTMKADIJ-UHFFFAOYSA-N 484.629 4.453 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccccc2OC)cc1 1138702 JWQIDUZXPKYAIZ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 1170053 ORFGSXRPLNEYCF-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1 1186190 LZSCVSQTOMXMDX-UHFFFAOYSA-N 489.601 4.478 0 50 JIAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)nc(OC)n1 2852956 FKORHBAFGHYBQR-UHFFFAOYSA-N 498.348 4.245 0 50 JIAA COC(=O)C(C(=O)OC)[C@@H](c1ccc(Br)cc1)[C@H](C)C(=O)c1ccc(F)cc1 2853140 KSMDRHDZNOSKLH-YVEFUNNKSA-N 451.288 4.153 0 50 JIAA CCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OCC)C1c1ccc(F)c(Br)c1 2880831 YTJJIXQYGPTQRH-OAHLLOKOSA-N 482.346 4.060 0 50 JIAA COC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 3105103 AYXRPPIBWQPHIL-LJQANCHMSA-N 479.282 4.256 0 50 JIAA O=C(Nc1ccccc1O)c1cc(C(=O)Nc2ccccc2O)cc(N2C(=O)c3ccccc3C2=O)c1 3142788 XGZOQVHPFGOQRX-UHFFFAOYSA-N 493.475 4.403 0 50 JIAA CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)sc2c1CCC2 11617282 BBXJLVCVSYXYPD-UHFFFAOYSA-N 462.527 4.192 0 50 JIAA O=C(CCc1nc2cc(F)ccc2[nH]1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 12246051 HWGFBLGRSBTRDJ-XXBNENTESA-N 454.590 4.445 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCC1C2CC4CC(C2)CC1C4)CC3 12246752 BRJZOTGGWACFMD-SDAIYUAJSA-N 460.647 4.421 0 50 JIAA CCCNc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14746483 BMUGXTITNLRAOI-UHFFFAOYSA-N 477.565 4.344 0 50 JIAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)o1 14752819 OCFMRERQRDWOOI-FQEVSTJZSA-N 452.599 4.432 0 50 JIAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)Cc1ccc(F)cc1 14971054 AFHKJDFJZJTYNK-VWLOTQADSA-N 461.537 4.040 0 50 JIAA Cc1cc(=O)c(C(=O)N(C)Cc2cccs2)c(CCc2ccccc2)n1C[C@@H]1CCCO1 14988953 LLLMVBIRIRFHLV-NRFANRHFSA-N 450.604 4.455 0 50 JIAA CSc1nnc(CNC(=O)[C@H](Cc2ccc(O)cc2)c2ccccc2)n1-c1ccc(F)cc1 14996808 ZYEVJSICEDDQQB-JOCHJYFZSA-N 462.550 4.477 0 50 JIAA COc1ccc([C@@H](C)NC(=O)c2cn(C3CCCCC3)cc(C(=O)NCC(C)C)c2=O)cc1 15071135 NWBJTSHBRKSCMU-GOSISDBHSA-N 453.583 4.239 0 50 JIAA O=C(NCCCN1CCOCC1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 22215551 HHHWTFAOWIWUGB-QYQHSDTDSA-N 485.584 4.088 0 50 JIAA COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 245312918 YTHDCUCOECLFQM-UCGXPXSYSA-N 454.567 4.019 0 50 JIAA COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCc1nc(=O)o[nH]1 1875358038 HARGMCXMVNPXRJ-UHFFFAOYSA-N 487.541 4.491 0 50 JIAA CC(C)n1cc([C@H]2N(C(=O)c3cn4c5c(c(F)c(F)cc5c3=O)OC[C@@H]4C)CC23CCOCC3)cn1 1875391952 GHVFIRFBNKUBFV-IZHWHUGBSA-N 498.530 4.004 0 50 JIAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc4oc(C(=O)O)cc4c3)CC2)c(C)c1C 2325880197 YHLCREIYODYLTH-UHFFFAOYSA-N 470.591 4.180 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 829800 BEHQKDRIDUPCQR-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1OC 944649 BZZCPXCKFCIUCA-UHFFFAOYSA-N 477.590 4.316 0 50 JIAA COc1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCCC1 1015809 BNGNSMBNTURYPN-ZRDIBKRKSA-N 457.577 4.131 0 50 JIAA COc1ccc(/C=C/C(=O)NCc2ccc(CNC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1 1116393 YXSCQXRWQAFHEN-JYFOCSDGSA-N 456.542 4.363 0 50 JIAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1139448 KTRPCZBUJRLFGG-LJQANCHMSA-N 479.602 4.433 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1Cl 1148671 DMASOECYBVLCGY-UHFFFAOYSA-N 471.284 4.426 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(Cl)cc2)cc1 2938471 DYSHAIKEWFXILD-UHFFFAOYSA-N 453.004 4.341 0 50 JIAA CCOc1ccccc1CNC(=O)[C@@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1 8596276 WBFZIHJBRRPLBK-LJQANCHMSA-N 475.524 4.355 0 50 JIAA COc1ccc(CCn2c(C)cc(=O)c(C(=O)NCc3ccccc3F)c2C2CC2)cc1OC 11813428 QJBCGPGNNYWFOT-UHFFFAOYSA-N 464.537 4.363 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 12030464 GRECQRAZUSAAPF-LRTDBIEQSA-N 489.519 4.060 0 50 JIAA O=C(/C=C/c1cccc(F)c1)NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1 12098342 ISZFKMGTYOTRFH-VIOKTNGOSA-N 452.555 4.066 0 50 JIAA CC1(C)C[C@](CCNC(=O)Cn2cc(NC(=O)c3ccccc3F)cn2)(c2ccccc2)CCO1 12245773 TYQVDGDVUHRZGL-HHHXNRCGSA-N 478.568 4.308 0 50 JIAA CC(C)Cn1cc(C(=O)NCc2ccccc2C(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1 12279773 LOQRXAKNKCKSLS-UHFFFAOYSA-N 477.527 4.469 0 50 JIAA CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2Cl)CC1 13946279 ULRWKAKNYWQSKK-UHFFFAOYSA-N 470.982 4.272 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCCc1nc(-c3ccccc3)cs1)C2 14732325 VILGWXZLHNQMJH-HSZRJFAPSA-N 497.668 4.432 0 50 JIAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H](N1CCOc3ccc(Cl)cc3C1)CC2 14733746 IMVVMEVNQORJMA-OAQYLSRUSA-N 464.997 4.039 0 50 JIAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CC(C)C)C2)cc1 14749454 ZGZHDMAABZSLCI-BJKOFHAPSA-N 463.622 4.033 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1 15007063 FXEZATSDUXWARW-UHFFFAOYSA-N 497.599 4.255 0 50 JIAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl 22790434 BTUOPULVRLMQFF-DEOSSOPVSA-N 459.977 4.379 0 50 JIAA O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cc(Cl)ccc1Cl 35070551 BWXQPVQKYQEONM-UHFFFAOYSA-N 478.401 4.092 0 50 JIAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1 76981653 YLMIEHMONQMVMR-AREMUKBSSA-N 451.542 4.439 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4ccc5c(c4)OCO5)[C@@H]3C2=O)cc1 245311381 OMCDFHKEKMZSKE-BKKFENPESA-N 478.504 4.122 0 50 JIAA CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@@H](c1cccc2ccccc12)n1cccc1 263584851 BONBLZFVAGTWIW-UIOOFZCWSA-N 497.595 4.338 0 50 JIAA biogenic CC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2ccc(F)c(S(N)(=O)=O)c2)c(C(C)C)c1 1875306189 WWPAJVSDRIQQMC-UHFFFAOYSA-N 470.632 4.322 0 50 JIAA Cc1nn(C)c(C(=O)Nc2c(F)cc(Br)cc2Br)c1Br 680079 AQHSLTDEUZJYJN-UHFFFAOYSA-N 469.934 4.407 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 833380 XTTZTMJCAASCTJ-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1OC 840247 PVNHGBYXWDEHGI-UHFFFAOYSA-N 496.629 4.259 0 50 JIAA biogenic COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC 1057774 YNYGQRCLBWCADE-UHFFFAOYSA-N 496.585 4.241 0 50 JIAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(=O)OC)c1 2840430 NOEOPPPACUKIFZ-UHFFFAOYSA-N 474.970 4.068 0 50 JIAA Cc1cc(C)cc(C[C@H](C(=O)Nc2ccc(I)cc2)[C@H](C)C(=O)O)c1 8425712 AXJMJFPGKOCYGM-KSSFIOAISA-N 451.304 4.426 0 50 JIAA CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccs4)c3)nc2s1 8606012 XYOABKNCXKQOEI-UHFFFAOYSA-N 468.560 4.164 0 50 JIAA COC(C)(C)CNCc1cc2ccc(SC)cc2n(C[C@@H]2COc3ccccc3O2)c1=O 11881247 IMBLVHLDDIDGKJ-LJQANCHMSA-N 454.592 4.078 0 50 JIAA COc1cc(Cl)c(CN2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1OC 12166417 HPAGWELKMLMURN-VWLOTQADSA-N 489.975 4.219 0 50 JIAA O=C(c1ccc(N2CCC(NCC3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCC[C@H](CO)C1 12456148 QBBTYJLLKJCVLZ-FIIIRGETSA-N 465.682 4.162 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 13153016 GUDOCTUJKUKRJB-KDURUIRLSA-N 459.329 4.409 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1ccc(C(C)C)cc1)CC2 14879220 IHEWZDTTYGYQQD-LJQANCHMSA-N 463.578 4.123 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 14992944 BDUOJWAWZLZVMD-WZONZLPQSA-N 491.535 4.465 0 50 JIAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 15989361 XOKVAQCOFZYPAN-UHFFFAOYSA-N 491.498 4.021 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 16448899 APAPEAPUSOWQFO-UHFFFAOYSA-N 498.601 4.472 0 50 JIAA CCOC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)n1 96503391 XTADFVLISDXGHK-AITUJVMLSA-N 499.674 4.166 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCCN21 247839506 OZSGSWFXERWLLT-LFYAFONDSA-N 471.944 4.233 0 50 JIAA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257355856 CZWCJGAMABAMRM-SYFFSOHKSA-N 478.626 4.187 0 50 JIAA O=C(Nc1nnc(SCc2cccs2)s1)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 303009537 MJJUFBJGAMETQF-SNVBAGLBSA-N 452.533 4.162 0 50 JIAA COC(=O)C1(c2ccc(Br)cc2)CCN(C(=O)c2cc(C)nc(Cl)c2)CC1 1875389257 HZWHJMNNVIOBJC-UHFFFAOYSA-N 451.748 4.153 0 50 JIAA C[C@H]1COCCN1c1ccc(NC(=O)NCCc2ccc(CN3CCCC3=O)cc2)cc1Cl 2325879457 WEDJNUCZEREVEW-SFHVURJKSA-N 471.001 4.052 0 50 JIAA Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl 1152689 PVGHPLBUTZDMSQ-UHFFFAOYSA-N 478.014 4.116 0 50 JIAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1 1163189 WAOABYRAIQEMOT-UHFFFAOYSA-N 482.364 4.035 0 50 JIAA CCc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2874733 SSDQCFGOBZVJIY-UHFFFAOYSA-N 480.586 4.486 0 50 JIAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1cccc(C)c1C 2882308 KMJAHHVCDMQPTN-UHFFFAOYSA-N 452.532 4.436 0 50 JIAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 8451807 FUGSXZQJVYUVNJ-UHFFFAOYSA-N 466.987 4.319 0 50 JIAA CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 11785139 ZHKXPALEGVVFKZ-NDEPHWFRSA-N 484.531 4.044 0 50 JIAA COCC[C@H]1CCCCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11871842 BVEVYSOZDSSWEI-FUFSCUOVSA-N 474.601 4.320 0 50 JIAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)[C@H]4CC=CCC4)c(C)o3)c2)cc1 11881780 AOMUEVAKWFKFPH-SFHVURJKSA-N 481.574 4.432 0 50 JIAA COCC(=O)Nc1cnn(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C(C)C)c2)c1 12150538 UGEDEQGJUMLAKX-AREMUKBSSA-N 471.561 4.334 0 50 JIAA CCOC(=O)N1CCC(N2CCC[C@@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)CC1 12387565 KSXFTKWYPRYRGB-KRWDZBQOSA-N 451.995 4.400 0 50 JIAA O=C(c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1)N1CCN(Cc2ccco2)CC1 13644764 KOOGPMGQJYRSKW-UHFFFAOYSA-N 456.333 4.254 0 50 JIAA O=C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CCN1Cc1cc2c(cc1Cl)OCO2 14977819 BHIIVSPWRQABRU-UHFFFAOYSA-N 476.960 4.462 0 50 JIAA O=C(NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)c1cccc(N2CCCC2=O)c1 15007401 XZTYQRAWUBAUNZ-AREMUKBSSA-N 455.558 4.179 0 50 JIAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4cn(C)nc4C)CC3)ccc2o1 15007656 AVHRLWPPFJPJAD-UHFFFAOYSA-N 474.561 4.219 0 50 JIAA CCOc1cc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc(OCC)c1OCC 169755716 HPMNRKHBZJFRDW-HXUWFJFHSA-N 494.592 4.290 0 50 JIAA Cc1nc(CNC(=O)c2c(CCc3ccccc3)n(Cc3ccccn3)c(C)cc2=O)cs1 299775194 ISNQHWCLBQVSKE-UHFFFAOYSA-N 458.587 4.080 0 50 JIAA CC[C@@H](C)C(=O)N1CCCOc2cc(ccc2OC)Cc2[nH]c3ccccc3c2CCNC(=O)C1 1857706358 GWWVDARCMBJFNH-LJQANCHMSA-N 477.605 4.083 0 50 JIAA CC(C)Oc1ccc(-c2cccc([C@@H](C)N(C)C(=O)c3cc(S(N)(=O)=O)ccc3O)c2)cc1 1875362261 YFVOELXKXWYHGD-QGZVFWFLSA-N 468.575 4.327 0 50 JIAA CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 839942 WRSAPVFSDCSPOJ-UHFFFAOYSA-N 462.637 4.405 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3n2)cc1OC 848637 BFMOESYCOQOSAN-UHFFFAOYSA-N 491.857 4.411 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)=O)cc2)c2ccc(C)cc2)cc1OC 854513 PJSGLBHIHXDYIP-UHFFFAOYSA-N 482.558 4.049 0 50 JIAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N32)cc1 2151737 VWNCNWHDAWVMDF-RBJSKKJNSA-N 481.552 4.070 0 50 JIAA biogenic O=c1/c(=C\c2ccccc2Br)sc2nc(-c3ccc(Cl)cc3Cl)nn12 2533324 NHTPVARFDYIVPN-VGOFMYFVSA-N 453.148 4.435 0 50 JIAA COc1ccc(OCn2ccc(C(=O)Nc3ccc(Br)c4cccnc34)n2)cc1 2802102 REYLYNUVRJVTJU-UHFFFAOYSA-N 453.296 4.491 0 50 JIAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccsc1 4127331 QICNBNVEEHYXLU-UHFFFAOYSA-N 457.592 4.247 0 50 JIAA COC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccccc1 8818851 FXYLJOWZWRNUJY-HKUYNNGSSA-N 471.376 4.494 0 50 JIAA CCOc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(OC)cc2)C(C)C)n1C 9262206 COFDLGJJJQHSKC-JOCHJYFZSA-N 497.621 4.080 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccc(F)c(F)c3)nc3ccccc23)CC1 12166321 CFYWDCIJANCAGC-UHFFFAOYSA-N 489.526 4.173 0 50 JIAA COc1cccc(OC)c1C(=O)NCc1nnc(SCc2ccccc2F)n1CC(C)C 14960923 JQPZWVRBARWROA-UHFFFAOYSA-N 458.559 4.313 0 50 JIAA Cc1cc2nc(N3CCCN(Cc4c(C)n(C)n(-c5ccccc5)c4=O)CC3)nc(C)c2cc1C 14975782 NZQDPIJDYJARDT-UHFFFAOYSA-N 470.621 4.065 0 50 JIAA Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)Cc2ccc(N3CCNC3=O)cc2)CC1 14991722 BVGPBTXFZLNCTN-UHFFFAOYSA-N 485.510 4.299 0 50 JIAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2CCc2nc(-c3ccccc3)cs2)cc1 15007977 MJBUBNSVHPCOEF-QFIPXVFZSA-N 463.603 4.310 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1CC1CCCC1 20999377 WMGLBPREYGRBFN-MDWZMJQESA-N 477.649 4.007 0 50 JIAA CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 35636073 HESLKTSGTIBHJU-UHFFFAOYSA-N 491.495 4.139 0 50 JIAA in-vivo COc1ccccc1-c1noc(-c2nnn3c2CO[C@@H](c2ccc(Br)cc2)C3)n1 263619151 XFJBIBSOTIFARA-QGZVFWFLSA-N 454.284 4.038 0 50 JIAA Cc1[nH]nc(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1-c1ccccc1 748841710 PYBSFBKEMAHQPB-UHFFFAOYSA-N 457.515 4.198 0 50 JIAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491666 SBURZDFPMKNMGZ-KVISYDLOSA-N 476.610 4.395 0 50 JIAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCc1cc(F)ccc1N1CCOCC1 1875341904 NKEXNTUBEBXYCE-TWVWUCKLSA-N 465.407 4.403 0 50 JIAA COc1ccc([C@H](C(=O)N2CC[C@H](c3cn(C[C@@H]4CCC(=O)O4)nn3)C23CC3)C2CCCCC2)cc1 1875343918 YFLHISAPJCRVQA-PPJWLVRDSA-N 492.620 4.205 0 50 JIAA COc1cc(F)ccc1-n1nc(-c2ccc(N3CCCCC3)cc2)nc1[C@H](C)CS(C)(=O)=O 1875348019 FXQYHVWQGHVLPE-QGZVFWFLSA-N 472.586 4.220 0 50 JIAA COc1cccc(-c2ccc(C(=O)N3CCCCN[C@H](c4ccccc4)CC(=O)NCCC3)o2)c1 2356162163 AHAIKUVFOWLHKF-DEOSSOPVSA-N 475.589 4.419 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 716627 NOKGGHWKPMKNGM-SIAIGSQXSA-N 465.505 4.003 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCC2 919720 NCNIWAPIKKFPGN-IINYFYTJSA-N 465.457 4.038 0 50 JIAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1Cl 1094698 SIUUYWKIGPDYOL-UHFFFAOYSA-N 450.882 4.414 0 50 JIAA COc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 1147268 BOIXPTIJVNMSEH-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1F 2056612 PPQYCPWKRUJQPR-JZVSFUAJSA-N 491.371 4.244 0 50 JIAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CCc2ccccc2Cl)CCO3)CC1 11872177 WQSOZNVJAGOUKV-UHFFFAOYSA-N 470.997 4.079 0 50 JIAA COc1ccc(CCC(=O)N2CCC([C@@]3(CC(C)C)NC(=O)N(Cc4cccs4)C3=O)CC2)cc1 12038448 CUQCNAWPHLELTI-HHHXNRCGSA-N 497.661 4.465 0 50 JIAA COc1cccc(C[C@@H](C2CCN(Cc3cccc(OCCO)c3)CC2)N(C)C(=O)c2ccco2)c1 12166915 AAYJXRPXURAJKY-MHZLTWQESA-N 492.616 4.255 0 50 JIAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 22204938 MPIFYFQVFLNUOD-CVDCTZTESA-N 463.534 4.272 0 50 JIAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(Cl)cc1 100497318 GXJVNVXNAJAFFT-OAHLLOKOSA-N 453.745 4.106 0 50 JIAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229899483 NKIHNNUESUQASV-BJESRGMDSA-N 473.891 4.241 0 50 JIAA COc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 239439315 ZTDVDZJDXPJTNP-HAGYDGCBSA-N 462.933 4.006 0 50 JIAA O=C(CCCc1ccccc1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 299768351 MMQOGCRRXUKZAH-LJAQVGFWSA-N 491.607 4.330 0 50 JIAA O=C(N[C@@H](CCc1c[nH]nc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 1775956050 LRMGJZXAODOSCI-IBGZPJMESA-N 459.424 4.353 0 50 JIAA COc1ccc(-c2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)cs2)cc1OC 1775965341 YKZZTKOATRCCIC-IYBDPMFKSA-N 474.604 4.292 0 50 JIAA COc1cc(OC)c2cc(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)n(C)c2c1 1775968593 XQGZBGLZZPMGEE-NRFANRHFSA-N 483.568 4.365 0 50 JIAA C[C@H]1C(=O)Nc2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4Cl)CC3)ccc2N1C 1875346101 SLAFNYHDFQHWJZ-ZDUSSCGKSA-N 466.891 4.098 0 50 JIAA O=C(N[C@H](CO)Cc1ccc(F)cc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862272 OMDPLCAZVWZLHQ-VWLOTQADSA-N 481.531 4.014 0 50 JIAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccco1 1150276 ZZYZPHVNXNCGTJ-UHFFFAOYSA-N 472.872 4.464 0 50 JIAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2802160 OPQUUCMOPKPGRK-GFCCVEGCSA-N 462.877 4.120 0 50 JIAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2cccs2)cc1OC 2869088 SAOPILFBNYEQSF-QHCPKHFHSA-N 475.588 4.119 0 50 JIAA Cc1ccc(SCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 2929806 QFZZECNGFUAEIR-UHFFFAOYSA-N 480.961 4.342 0 50 JIAA Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NC3CCCCC3)c2C)cc1 8399854 UMUSDHGPKIJCKU-UHFFFAOYSA-N 450.626 4.048 0 50 JIAA COc1cc(Br)c([C@@H]2CC(=O)NC(C)=C2C(=O)OCC2CCCCC2)cc1OC 9560005 KGCCBWNLAFADFN-INIZCTEOSA-N 466.372 4.467 0 50 JIAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O 11790944 BAHSBDDYNHGCEA-UHFFFAOYSA-N 497.039 4.252 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccco3)cnc2n1C[C@H]1CCCO1 14541616 OTZYKGIXUVVIOC-HXUWFJFHSA-N 474.517 4.459 0 50 JIAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N(C)C3CCCCC3)c2=O)cc1 14999433 PXHIUYRHIRKQNL-UHFFFAOYSA-N 486.616 4.129 0 50 JIAA CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccc(Cl)c1 19800219 XMYISPHRCVHWGI-UHFFFAOYSA-N 498.048 4.040 0 50 JIAA Cc1ccsc1CN1CCN(c2cccc3c2C(=O)N([C@H](C)c2nccs2)C3=O)CC1 64093254 WOZLYVXVNNLTBQ-MRXNPFEDSA-N 452.605 4.192 0 50 JIAA O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1 1317894323 IIJRNKZMLWGKPK-QFIPXVFZSA-N 470.577 4.411 0 50 JIAA CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2cc(N3CCNC3=O)c(F)cc2F)CC1 1875268264 OPJDDQJQWPYHDL-UHFFFAOYSA-N 496.480 4.250 0 50 JIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC(=O)Nc3c(F)cccc32)c1 1875342587 YQLWCBGIVYTJOA-UHFFFAOYSA-N 487.940 4.293 0 50 JIAA Cn1ncc(C(=O)N[C@@H]2CCc3cc(CNC(=O)OC(C)(C)C)ccc32)c1Cc1ccccc1 2325817822 KNAAOBXBFXYSKD-HSZRJFAPSA-N 460.578 4.453 0 50 JIAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(I)c1 724569 PVUKBAUMSXIJSU-UHFFFAOYSA-N 450.223 4.437 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 2964374 WTLPLIHNVSHVTA-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O 8442853 YVEZBTISDVQGLG-UHFFFAOYSA-N 487.471 4.413 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 12152166 ZWBCIDCOJAELDP-OFVILXPXSA-N 485.506 4.403 0 50 JIAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3ccccc3C(F)(F)F)CC2)O1)c1ccccc1F 12167072 BGQJRYVCORGPQM-MRXNPFEDSA-N 464.459 4.428 0 50 JIAA COCc1c(C(=O)NCc2cccc(F)c2F)cnn1-c1nccc(-c2cc(C)sc2C)n1 14951012 RIMAHOAVRPJNQJ-UHFFFAOYSA-N 469.517 4.362 0 50 JIAA CN(Cc1cccc2ncccc12)C(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O 14976360 VXPTZRFABARGPZ-UHFFFAOYSA-N 458.562 4.066 0 50 JIAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)CCc3c[nH]c4ccccc34)O2)CC1 14990032 MTUCKGGHEIBOLW-HSZRJFAPSA-N 461.606 4.439 0 50 JIAA COc1ccc(CN2CCOCC2)cc1OCC[C@@H]1CCCCN1C(=O)c1cccc(F)c1 14996353 HVKNKSDMZWARSC-QHCPKHFHSA-N 456.558 4.130 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc4ccccc34)c2=O)=N1 33682645 AEOOJRFQGQHRJU-XOYGFPHKSA-N 474.607 4.402 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2n[nH]c(C3CCCCC3)n2)c2ccccc21 263588580 VXSIGWQUYDTHCB-IBGZPJMESA-N 466.586 4.419 0 50 JIAA Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(C)c1 488137800 HCJCPJQNBPPKIA-QHCPKHFHSA-N 495.626 4.258 0 50 JIAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(c4ncnc5ccsc45)C3)[C@@H]2CCCC(=O)N1 1857741241 KENMMCFGMYXQHM-YBNCXLCVSA-N 497.709 4.476 0 50 JIAA CN(C)c1nc(O)cc([C@H]2CCN(C(=O)Nc3ccc(NC(=O)c4cccc(Cl)c4)c(F)c3)C2)n1 1875322514 VOHNNTOZLDZEAP-HNNXBMFYSA-N 498.946 4.314 0 50 JIAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc(OC)c1OC 673986 DMROTUCVTNQMQF-UHFFFAOYSA-N 470.547 4.382 0 50 JIAA O=C(O)c1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)Nc3ccccc3)c2)cc1 826744 YCUXSSGSYZZAQA-UHFFFAOYSA-N 475.320 4.200 0 50 JIAA COc1cc(Br)cc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)oc12 1074402 ZBGJWJZCZKAOBD-UHFFFAOYSA-N 477.742 4.180 0 50 JIAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccnc1 2207706 FAISSUDVMVRSQM-UHFFFAOYSA-N 454.300 4.132 0 50 JIAA CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 2867092 LVRYRHJQJLZBNE-UHFFFAOYSA-N 492.374 4.112 0 50 JIAA O=C(Nc1ccc(N2CCC(NC[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1)C1CCCC1 11787746 MQAUYLXWWBSYOL-NRFANRHFSA-N 462.642 4.080 0 50 JIAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cncnc5)ccc4O3)cc2)c1 11881495 BUYOXHNQPBQDCN-DEOSSOPVSA-N 495.535 4.125 0 50 JIAA O=C(/C=C/c1cccc(F)c1)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 11909886 XXIPXFPATNQKFB-MDZDMXLPSA-N 459.550 4.482 0 50 JIAA COc1ccc(/C=C/C(=O)N[C@@H](C)c2nnc(SCCOc3ccc(F)cc3)n2C)cc1 12213238 DZOPXKJWTKATHX-XNWJVHIKSA-N 456.543 4.025 0 50 JIAA Cc1ccccc1Cc1nc2cccnc2n1C1CCN(C(=O)c2cccc(N3CCNC3=O)c2)CC1 12240624 XGFUHFINLUQLIA-UHFFFAOYSA-N 494.599 4.337 0 50 JIAA COc1ccccc1CCNc1ncnc2sc(C(=O)N[C@H]3CCOC(C)(C)C3)c(C)c12 12452236 RDDPZYQMYKPJRF-KRWDZBQOSA-N 454.596 4.350 0 50 JIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1(c2ccccc2)CCOCC1)C3 14887877 MFTFUAVRSJAMIM-HXUWFJFHSA-N 451.636 4.453 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCC3)cc1 16192928 QKGFZHVRQGCOQN-UHFFFAOYSA-N 455.580 4.090 0 50 JIAA Cc1ccc(C(=O)Nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cnn2-c2ccccc2)cc1 19774319 MOBUUMYKAFMCDG-UHFFFAOYSA-N 479.584 4.391 0 50 JIAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)CCC2CCCCC2)C1 20782672 PLPHCKZSMAIOOU-QFIPXVFZSA-N 460.688 4.276 0 50 JIAA COC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@H](C)C(=O)c1ccc(Cl)cc1 101910609 CDMNCMRAXNJVAA-LZVXQISVSA-N 451.700 4.413 0 50 JIAA COc1cc(OC)cc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615283 RKMBUPHURGYGAD-FQEVSTJZSA-N 497.935 4.457 0 50 JIAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 915868064 OQRFPMOFOQGMJH-VWLOTQADSA-N 490.519 4.251 0 50 JIAA CCc1nc(C)c(C(=O)N2CCc3cc4ccc3[C@H]2c2cccc(c2)OCCCn2cc(nn2)CO4)o1 952865457 QQYDSGLWDWLQJE-AREMUKBSSA-N 499.571 4.286 0 50 JIAA CCS(=O)(=O)c1ccc([C@H](C)NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 1875326913 KYHRQCKHRHCADY-INIZCTEOSA-N 464.591 4.103 0 50 JIAA COC1(c2nc(C3CCOCC3)no2)CCN(Cc2cn3cc(Cl)cc(Cl)c3n2)CC1 1875333940 QJHBNDSACDOSNX-UHFFFAOYSA-N 466.369 4.056 0 50 JIAA CC(=O)NC1=N[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(C)o2)n2c(nc3ccccc32)N1 2048464831 QNWGOBIYAPLFMK-HSZRJFAPSA-N 451.490 4.255 0 50 JIAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3N2)cc1OC 867127 HBWUGFIMWDRMMN-IUODEOHRSA-N 458.868 4.450 0 50 JIAA COc1ccc(N(Cc2ccc(C(=O)NCc3ccccn3)cc2)S(=O)(=O)c2ccccc2)cc1 878875 ARIYBTYHRZZPBO-UHFFFAOYSA-N 487.581 4.416 0 50 JIAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCCCC1 1113273 ZJWOQDNWWXZPPJ-IEXUWNMDSA-N 468.347 4.353 0 50 JIAA Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2)cc1 1135748 IBUQKIBFTSEASK-OEAKJJBVSA-N 459.477 4.245 0 50 JIAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)C[C@H]1C 1458704 PVGRJOUXXQJOCY-CJAUYULYSA-N 467.525 4.202 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@H](CC)Sc2nnnn2-c2ccccc2)sc2c1CCCC2 2751120 UZWZQACRGUFBRI-INIZCTEOSA-N 471.608 4.289 0 50 JIAA C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2879860 NERQXPLZTPGVEY-KRWDZBQOSA-N 485.993 4.063 0 50 JIAA CCCN(CCC)C(=O)[C@H](Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1 3812925 FDBWMYOFXWMGEY-SANMLTNESA-N 467.654 4.397 0 50 JIAA world CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccccc1 9763368 QZEAMBJPRFTGBY-UHFFFAOYSA-N 491.613 4.319 0 50 JIAA CCOC(=O)C1CCN(C(=O)c2sc3ncnc(NCCc4ccccc4F)c3c2C)CC1 12208684 FWJVYSFLXVFOTQ-UHFFFAOYSA-N 470.570 4.209 0 50 JIAA COc1ccccc1-c1nc(Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)c(C)o1 12446387 CPZHCSKBLNSLSR-UHFFFAOYSA-N 468.513 4.185 0 50 JIAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14754071 NUHTYNGEXANAMI-UHFFFAOYSA-N 493.629 4.355 0 50 JIAA COc1cccc(-c2cc(C(=O)N[C@@H](c3ccccc3)c3ccncc3)cc(-n3cnnn3)c2)c1 14881711 DONPECRZEJOHFN-SANMLTNESA-N 462.513 4.252 0 50 JIAA CCOC(=O)N1CCN(Cc2cccc(OC3CCN(C(=O)c4cccc(Cl)c4)CC3)c2)CC1 14972972 HXRLPRIAHKHMCN-UHFFFAOYSA-N 486.012 4.298 0 50 JIAA CCOC(=O)N1CCC(NCc2cc3cc(OC)c(OC)cc3n(Cc3ccc(C)cc3)c2=O)CC1 14973556 OZHGFCGVTAPCLH-UHFFFAOYSA-N 493.604 4.086 0 50 JIAA COc1ccc(N2C(=O)C[C@@H](N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 22808698 YIDQOWMKMOMVDV-VPUSJEBWSA-N 490.003 4.388 0 50 JIAA O=C1N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 36056504 KXUBLJCYCHKUIW-VBQJREDUSA-N 477.664 4.206 0 50 JIAA COc1ccc(-c2cnc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)s2)cc1 84688468 UKSXJENCMIVQMU-HXUWFJFHSA-N 471.604 4.309 0 50 JIAA CCOc1cc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)n2)ccc1OC 169758320 HPPXQQQVXPLNSM-IBGZPJMESA-N 453.886 4.327 0 50 JIAA O=C(NCCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758658 LCILIMQHNXHPHG-DEOSSOPVSA-N 493.007 4.019 0 50 JIAA CCOC(=O)[C@H](Oc1ccccc1OC)[C@@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 238730476 HZDAVWPNTDXBJO-AZGAKELHSA-N 482.529 4.336 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCn2ccc3ccccc32)c2ccccc21 263586302 SKPJYXCHCKZBKD-QFIPXVFZSA-N 460.578 4.385 0 50 JIAA biogenic CSc1ccc([C@@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1 263588534 VKDJWANSAVKYIH-OAQYLSRUSA-N 480.586 4.093 0 50 JIAA Cc1ccc(C2=NN(C(=O)COC(=O)CCc3c(C)nc4ccnn4c3C)[C@H](c3ccco3)C2)cc1 919484152 HITNYGIWGKXAAR-QHCPKHFHSA-N 485.544 4.101 0 50 JIAA COc1ccc(CN(C(=O)[C@H]2C[C@@H]2C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)c(OC)c1 1775965235 PPEOQTNQOPOWFM-VXKWHMMOSA-N 492.503 4.380 0 50 JIAA COc1ccc(Cl)cc1NC(=O)C[C@H]1Cc2c(O)nc(SCCC(C)C)nc2NC1=O 1848442774 IWHXWWOSRVUJJE-GFCCVEGCSA-N 464.975 4.122 0 50 JIAA O=S(=O)(c1ccc2nc(O)oc2c1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857740499 PZCWQBYTMGLXTI-OAQYLSRUSA-N 499.633 4.184 0 50 JIAA CN1CCN(Cc2ccccc2)[C@H](CNc2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)C1 1875341818 JMHNSTFPCWAWLL-HXUWFJFHSA-N 472.515 4.347 0 50 JIAA CCOC(=O)c1c(N[C@@](NC(=O)CC)(C(=O)OC)C(F)(F)F)sc(-c2ccccc2)c1C 2192056 KUNFPTXFJVJTGV-FQEVSTJZSA-N 472.485 4.270 0 50 JIAA O=C(NC(=S)Nc1ccc(I)cn1)c1cccc(OCc2ccccc2)c1 2828435 AJBUPZSZKSTWDO-UHFFFAOYSA-N 489.338 4.392 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)cc1 2885230 PPYOMZDELCKASF-UHFFFAOYSA-N 463.357 4.080 0 50 JIAA O=C(/C=C/c1ccc(F)c(F)c1)NC[C@H]1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1 12055462 VDFPYTYZJZKVEF-GSNSJMIKSA-N 458.480 4.087 0 50 JIAA O=C(Nc1ccc(N2CCC(NCCCN3CCCC3=O)CC2)cc1)c1cccc(Cl)c1 12161822 XNZLMLHMQMSNKE-UHFFFAOYSA-N 455.002 4.163 0 50 JIAA CN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 14746909 HEXPWGQLVBZDNK-UHFFFAOYSA-N 464.953 4.424 0 50 JIAA COc1ccc(NC(=O)CC[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)c(C)c1 14954755 YRNZNQCVDKHORX-QGZVFWFLSA-N 450.988 4.477 0 50 JIAA C[C@H](Cn1ccc2ccccc21)NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1 14997792 CZQXAQKUEJYSKH-HXUWFJFHSA-N 454.578 4.331 0 50 JIAA COc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl 20080028 KVTZZWCKJASJGZ-UHFFFAOYSA-N 456.995 4.445 0 50 JIAA Cc1ccc(OCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)cc1 23129203 TUZNOEXNKMYCEB-MUUNZHRXSA-N 474.649 4.398 0 50 JIAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 198644462 FVNZLHIKXZZWEZ-YSFYHYPLSA-N 462.864 4.470 0 50 JIAA O=C(NC1CC1)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccco2)c1=O 299764108 SOMFIYAVXDMQOP-XMMPIXPASA-N 459.546 4.358 0 50 JIAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 299774371 GTVRVVLWDIEBEI-SETSBSEESA-N 497.595 4.349 0 50 JIAA COc1ccc([C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)c2ccc3cccnc3c2O)cc1 1848442875 MSZDPRFTQLTHRR-RCZVLFRGSA-N 456.542 4.191 0 50 JIAA C[C@H](C(=O)NC[C@@H]1CCC[C@H](Cn2cc(C(C)(C)C(=O)O)nn2)C1)c1ccc(C(F)(F)F)cc1 1875356349 UNTQAYDQSKHKSB-BBWFWOEESA-N 480.531 4.385 0 50 JIAA Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c(C)c1 645610 DJIQTUXWFHPGOA-UHFFFAOYSA-N 487.537 4.348 0 50 JIAA COc1ccc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3ccc(OC)cc3OC)CC(C)(C)C2)c(OC)c1 669693 WWKKNFDBVODOPM-XDBZFTIUSA-N 498.620 4.466 0 50 JIAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 939596 VDIAYXMVBDNUKA-QGZVFWFLSA-N 474.797 4.194 0 50 JIAA NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2 1071464 ZLRJHNDUACHOPY-UHFFFAOYSA-N 453.474 4.235 0 50 JIAA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 1129764 NPHKUQSOYHLEFW-UHFFFAOYSA-N 471.937 4.113 0 50 JIAA COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 2880160 IFDXLBVGYJXQCV-UHFFFAOYSA-N 465.362 4.287 0 50 JIAA CCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 2909871 SDNFCDSCBRPSKZ-NRFANRHFSA-N 452.536 4.486 0 50 JIAA COC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 3105101 AYXRPPIBWQPHIL-IBGZPJMESA-N 479.282 4.256 0 50 JIAA Cc1cc2c(C)cc1CCc1ccc(c3c1OCCOCCOCCOCCOCCO3)CC2 4576953 BTOOAGIXQIZOAU-UHFFFAOYSA-N 470.606 4.025 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N(C)[C@@H](C)c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12052151 JRPSBNQCJVVZTM-SIBVEZHUSA-N 461.587 4.258 0 50 JIAA Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 12466046 JSYHRMXAPHMNKJ-AEFFLSMTSA-N 486.454 4.187 0 50 JIAA COc1cc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)ccc1F 14531032 YKIMIQRSBYAKPV-UHFFFAOYSA-N 482.600 4.117 0 50 JIAA O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)cc1 14997506 ZXSYMOLMSUYBEQ-UHFFFAOYSA-N 461.585 4.442 0 50 JIAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 16652378 XHARRNJIZMKKTC-UHFFFAOYSA-N 455.561 4.037 0 50 JIAA CC(C)(C)OC(=O)NCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Br)C1(C)C 200896584 PGGHXAJROUEBSD-UHFFFAOYSA-N 481.366 4.054 0 50 JIAA CC(C)c1c(C(=O)N2CCC([C@H](C)N3CCOCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 821758552 JOATZQWLCOFJEO-IBGZPJMESA-N 494.665 4.087 0 50 JIAA Cc1ccc([C@H](NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C2CC2)cc1 919355633 QBCIYARSWWYRPA-QHCPKHFHSA-N 484.599 4.282 0 50 JIAA Cc1c[nH]c(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c(C)c1=O 1857531075 UYKDUGSCYFOUDT-DEOSSOPVSA-N 477.436 4.496 0 50 JIAA CCOc1cc(Cn2c(CC)nnc2N(CCNC(C)=O)Cc2ccsc2)ccc1OC(F)F 1875332689 FGGNTSAVAMJMPZ-UHFFFAOYSA-N 493.580 4.093 0 50 JIAA O=C(CSc1ccc(Br)cc1)Nc1cc(Br)c2c(c1)CNCCO2 2325840844 SXNIGZCOMADRIE-UHFFFAOYSA-N 472.202 4.424 0 50 JIAA Cc1csc(C(=O)N2C[C@H]3C[C@H](NC(=O)c4sc5nccn5c4C)C[C@H]3C2)c1Br 2325875928 GCQCVPVJKFMBHH-WDNDVIMCSA-N 493.452 4.117 0 50 JIAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)o1 1122502 HFTYVGIWIKMWGB-HSZRJFAPSA-N 454.320 4.400 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccc(Cl)cc2)cc1 1143881 QTDFCUHZDYYWJR-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COC(=O)c1sc2nc(CN(C)C3CCCCC3)ccc2c1NC(=O)c1cc(C)nn1C 11791187 GKOWUJFEEIZEAF-UHFFFAOYSA-N 455.584 4.142 0 50 JIAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)C1 12050564 FJQMVHWOLADSGQ-SFHVURJKSA-N 450.612 4.133 0 50 JIAA CSCC[C@H](NC(C)=O)C(=O)NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 12190484 DHWZQYMTJCQPJG-JXFKEZNVSA-N 466.525 4.050 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3C)c1 14536559 KPDQKBSTIZHVOM-UHFFFAOYSA-N 454.574 4.486 0 50 JIAA O=C(CCCc1cccs1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 14537246 WNXPORXYGPFTON-JOCHJYFZSA-N 455.624 4.055 0 50 JIAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@@H](c3ccccc3)c3nc4ccccc4[nH]3)cc2O1 253413246 UGKFGZKNXQRADN-VWLOTQADSA-N 471.513 4.297 0 50 JIAA biogenic CC(C)(C)OC(=O)N(CCC[C@]1(C(N)=O)CCN(C(=O)OC(C)(C)C)C1)Cc1ccccc1 261361108 LCKXECTXAAIBIA-VWLOTQADSA-N 461.603 4.316 0 50 JIAA COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc2c1OCO2 263586373 TULUNOMNVRNLLY-JOCHJYFZSA-N 459.502 4.160 0 50 JIAA biogenic O=C(CCSCc1nc(O)c2c3c(sc2n1)CCC3)Nc1ccc2c(c1)CCCC(=O)N2 487618411 DYIJRHIZRYVYPI-UHFFFAOYSA-N 468.604 4.422 0 50 JIAA O=C(CSc1ccc(Cl)cc1)N1C[C@H]2CN(Cc3ccc(Cl)s3)C[C@]2(CO)C1 1772810783 LRWOPXAMGOURDW-JLTOFOAXSA-N 457.448 4.100 0 50 JIAA COCCn1ccc2cc(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)ccc21 1775970700 BHPDMDSVNQSQLL-RUZDIDTESA-N 467.569 4.457 0 50 JIAA Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCC[C@H]2c2cc(F)cc(Br)c2)c1 1875308923 IDUDNNGIKCJWJX-KRWDZBQOSA-N 490.416 4.134 0 50 JIAA Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(=O)n(-c2ccccc2)n1C 919605 OZUYTOHEESBMNH-MAUKXSAKSA-N 486.454 4.187 0 50 JIAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)ccc1OCc1ccccc1 1127041 ZTFONUXFFBWVCP-IBGZPJMESA-N 461.381 4.384 0 50 JIAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)[C@@H](C)c3n[nH]c(=O)c4ccccc34)C2)n1 11786631 MNSLKYDSSMFZBT-GHTZIAJQSA-N 467.573 4.122 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1csc(-c3cccs3)n1)C2 12048471 SWAVJZGMXPISGE-UHFFFAOYSA-N 481.628 4.160 0 50 JIAA COCc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)o1 12160462 JFJDKVHQSSHNAU-KRWDZBQOSA-N 496.511 4.227 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2c(F)ccc(C)c2F)c2c(c1)ncn2Cc1ccc(F)cc1 14884807 VVHMIAZIRHIRJW-UHFFFAOYSA-N 496.489 4.325 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(F)cc2)C4)c1 14993553 HCCLVKSJXLINLD-FQEVSTJZSA-N 463.578 4.496 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(Cc1ccc(F)cc1F)C2 15007275 JSUOLHWZEDZGJZ-UHFFFAOYSA-N 492.569 4.480 0 50 JIAA CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O 15721792 MLWNAAGBZTXNOG-GMWOSMDTSA-N 450.535 4.015 0 50 JIAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NC[C@H]1CC[C@H](C(=O)O)CC1 238899683 HAVINGMAQNEKHR-JCNLHEQBSA-N 469.921 4.499 0 50 JIAA biogenic CCOC(=O)[C@H](Cc1ccc(OC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1)NC(=O)C1[C@H]2CCCC[C@H]12 239347266 MORNFWPEAYSCAK-TYTICQBYSA-N 453.579 4.055 0 50 JIAA CCc1cccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 252000511 MERVUSSRRGAVCO-IPMXHECSSA-N 477.564 4.264 0 50 JIAA CCn1c(C)ccc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)c1=O 952862203 GZZYPLNMBWZRMW-UHFFFAOYSA-N 499.611 4.106 0 50 JIAA COc1cc(-c2[nH]c(-c3cccnc3N3CCCCC3)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526690 SSFMOCQASPWANF-UHFFFAOYSA-N 474.517 4.477 0 50 JIAA CCOc1ccc(CCNC(=O)C2CCN(C(=O)N3C[C@H](CC)Oc4ccccc43)CC2)cc1 8588529 LYGQHXHBVUJBRI-QFIPXVFZSA-N 465.594 4.254 0 50 JIAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1cc(OC)c(OC)cc1Cl)CC2 12052979 QVMVMNCTWNFZRT-HXUWFJFHSA-N 473.013 4.327 0 50 JIAA COc1ccccc1CCNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 12184311 BPTLNFVCQGUULZ-UHFFFAOYSA-N 487.600 4.155 0 50 JIAA O=C(c1cn2ccccc2n1)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2Cc2cccnc2)C1 14531716 VBUHVUNBBCGXSZ-UHFFFAOYSA-N 495.970 4.458 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCC(C)C)cnc21 14741988 SFKOQMVGNILBST-UHFFFAOYSA-N 452.555 4.109 0 50 JIAA CCC(CC)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 14988461 GFIRPIAXLNMBFY-UHFFFAOYSA-N 485.027 4.310 0 50 JIAA O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 19943290 YQFMOQZODCMSKW-UHFFFAOYSA-N 492.583 4.474 0 50 JIAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 20168175 NJWDDNUUEVHNCQ-CABCVRRESA-N 461.536 4.439 0 50 JIAA O=S(=O)(c1nc(-c2ccc(Br)cc2)oc1-c1ccc(Cl)cc1)N1CCOCC1 170623626 DWTXNBYZQAAYNO-UHFFFAOYSA-N 483.771 4.445 0 50 JIAA Cn1c(=O)n(C)c2cc(NC(=O)c3cccc(NC(=O)Cc4ccc(Br)cc4)c3)ccc21 493688646 PAULYEHCJVNXOM-UHFFFAOYSA-N 493.361 4.073 0 50 JIAA O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 1772501093 PZKPCMRBBIJUOG-HSZRJFAPSA-N 458.562 4.212 0 50 JIAA O=C(N[C@H]1CCCC12CCN(C(=O)c1cc(-c3ccccc3)ccn1)CC2)c1ccc(O)nc1 1875361090 PGSKFXDABCQFTL-QHCPKHFHSA-N 456.546 4.054 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccoc3)cnc2n1CCc1ccccc1 2356096832 BZPDZFIOUYGHHD-HXUWFJFHSA-N 488.544 4.246 0 50 JIAA CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 794506 XLGSEQCHIMYPJL-UHFFFAOYSA-N 454.530 4.184 0 50 JIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 1152132 UUTTZBZYVKAZTB-HNNXBMFYSA-N 450.750 4.247 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 1172589 OHXHTKPVYWUGPO-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccc(OC)cc2)c1C 2762865 KBPKGJPTJAZPCN-UHFFFAOYSA-N 468.487 4.085 0 50 JIAA COC(=O)c1sc2cc(NC(=S)NCCn3cc(Br)cn3)ccc2c1Cl 2852412 JNZYNSUEEBHSLX-UHFFFAOYSA-N 473.805 4.287 0 50 JIAA CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCc1ccc(OC)cc1 2882161 QRNJQRZTIUZJRB-GDLZYMKVSA-N 480.520 4.110 0 50 JIAA 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C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCCOc2ccccc2)n1C 2868383 YBGLVAPVBVFPND-CQSZACIVSA-N 461.385 4.240 0 50 JIAA O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1 4014305 LOJWCKAJJWXFDG-UHFFFAOYSA-N 462.619 4.214 0 50 JIAA CC[C@]1(C2CCN(C/C=C/c3ccccc3OC)CC2)NC(=O)N(CCc2scnc2C)C1=O 12036439 QTWYAKXMOLSSMY-QGVYAHRCSA-N 482.650 4.129 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N(C)CC(C)C)c1=O 12207858 UAMFJSXDMHBBDI-NRFANRHFSA-N 467.610 4.038 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 13739268 YHRHWFJFEGCXJM-YWFITGJYSA-N 473.381 4.105 0 50 JIAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14748718 DCLRJBYTURIAOV-FQEVSTJZSA-N 483.609 4.036 0 50 JIAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)Cc2cscn2)CC1 14879299 ALZYZKLEMYZJAC-HSZRJFAPSA-N 469.582 4.348 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 15002341 NZXXKTXSPGAQDF-HSZRJFAPSA-N 468.525 4.286 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 15768815 WWQQVRCKANIJAT-UHFFFAOYSA-N 496.585 4.323 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCC4)sc2c1CCCC2 16946670 GPXCBZRKRYIISU-UHFFFAOYSA-N 489.644 4.321 0 50 JIAA C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 18244884 NCHVITJWMLTAOS-SOIKWTOOSA-N 471.340 4.431 0 50 JIAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)/C=C/c1ccccc1F 64137313 CLBVXEXDAWBUDZ-RMKNXTFCSA-N 471.579 4.423 0 50 JIAA O=C(OCc1ccccc1)[C@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2 239164836 MZUNZSJTBGUKTH-SGDZTBBFSA-N 451.522 4.301 0 50 JIAA O=C(Cn1cnc2ccc(F)cc2c1=O)Nc1cc2c(cc1Sc1ccccc1)OCCO2 1875252262 KUCPEWLXYWQSRX-UHFFFAOYSA-N 463.490 4.097 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 1050750 VZQOGKODIMSZED-UHFFFAOYSA-N 458.923 4.488 0 50 JIAA CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2)c1C 1071688 GDUZZSNBDUJHAP-UHFFFAOYSA-N 479.514 4.032 0 50 JIAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(I)c1 1169748 YHIRJRWMNKUQPA-UHFFFAOYSA-N 491.310 4.263 0 50 JIAA O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 2728774 UBYXKZKAGDDWHY-FQEVSTJZSA-N 477.517 4.086 0 50 JIAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)c1 2837075 DIAKILWALKAMNR-UHFFFAOYSA-N 464.378 4.091 0 50 JIAA COC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2857290 UGJHTTFMDFHULH-QGZVFWFLSA-N 468.531 4.059 0 50 JIAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccccc1C(F)(F)F 2877574 JNGRKFXFPBRDHX-UHFFFAOYSA-N 462.877 4.161 0 50 JIAA COc1ccc(S(=O)(=O)Oc2cccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)c2)cc1 2946101 FKELUTRUCNOPOQ-KGENOOAVSA-N 469.902 4.461 0 50 JIAA O=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 6142371 IVXGHEXBDSVKDD-KBPBESRZSA-N 455.363 4.012 0 50 JIAA CC[C@]1(C2CCN(Cc3cc4ccccc4o3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12020012 DZHNWISSFKTNQT-RBISFHTESA-N 489.572 4.185 0 50 JIAA CC[C@@]1(C2CCN(C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12038101 PUKQSOCHCMSJOJ-JXCQVEGESA-N 489.616 4.343 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](COc4ccc(C)cc4)C3)CCC(=O)N2)cc1OC 12160311 FXXHPDLIVCRKPV-BTYSJIOQSA-N 494.632 4.301 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)CC1CCCC1)C2 12246686 HCTORJAAJWMPED-UHFFFAOYSA-N 476.620 4.109 0 50 JIAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 12279176 KIFNVMKCIIZCOL-UHFFFAOYSA-N 470.620 4.170 0 50 JIAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14741658 RRXPSWYXPMGZJO-UHFFFAOYSA-N 464.610 4.065 0 50 JIAA CC(C)CN1C(=O)N(C)C2(CCN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)C1=O 14745117 ORPVXXZEUQCJRZ-UHFFFAOYSA-N 471.605 4.424 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccccc1C(F)(F)F)CC2 14750083 VWQFRPZQNMWNPQ-UHFFFAOYSA-N 474.527 4.352 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)c2c(c1)ncn2Cc1ccc(F)cc1 14885930 YSKVSALZIVWCGV-UHFFFAOYSA-N 460.509 4.047 0 50 JIAA Cc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)o1 14983561 ZYJPGKFHESMDET-UHFFFAOYSA-N 481.666 4.032 0 50 JIAA Cc1cccc(N2CCN(C(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCCC4)c3=O)CC2)c1C 15005688 PFAUOOPGNBSWQM-UHFFFAOYSA-N 490.648 4.215 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC3=CCCCC3)cc2)cc1OC 16188668 MHSHLAGVSNFBJL-UHFFFAOYSA-N 458.580 4.149 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)NCc2nc3ccccc3[nH]2)C1 19595281 BWGPXALFORQHLB-QGZVFWFLSA-N 489.601 4.396 0 50 JIAA CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2[C@@H]1C(=O)O 214634730 AWLZYTGVZXISJD-JFJYTDJESA-N 478.545 4.187 0 50 JIAA COc1ccccc1[C@H](CNC(=O)c1ccc2sncc2c1)NC(=O)c1ccc2n[nH]cc2c1 2325839960 KQKWKDMZSCBOCP-NRFANRHFSA-N 471.542 4.082 0 50 JIAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C(=O)O)C(Cl)(Cl)Cl)c1 836748 CAAQAQBVYIRBEH-MRXNPFEDSA-N 460.770 4.106 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)OC)cc3)nc3ccccc3c2=O)cc1 1088889 VDKQVXXTNBTGEY-UHFFFAOYSA-N 489.553 4.302 0 50 JIAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1146945 GEKRZLNZPKCHEB-UHFFFAOYSA-N 450.866 4.063 0 50 JIAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccncc1 1164900 JKZSHWDPOQYSJW-UHFFFAOYSA-N 483.899 4.266 0 50 JIAA Cc1cc2nc3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n3c2cc1C 2915197 VRJMMTLYOGGKAZ-CHHVJCJISA-N 480.181 4.304 0 50 JIAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cccc(Cn4cccn4)c2)CC3)cc1Cl 11969563 HQINRUMCTYAHBM-OAQYLSRUSA-N 478.980 4.474 0 50 JIAA Cc1c(C(=O)NCC2(N3CCCCC3)CCCC2)cnn1-c1nccc(-c2cccs2)n1 12028175 ZACLEDSJYOWYDR-UHFFFAOYSA-N 450.612 4.228 0 50 JIAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(C(=O)Cn2nccc2C)C3)s1 12280362 MQHNJPHXDHVEPT-OAQYLSRUSA-N 494.661 4.370 0 50 JIAA O=C(NCCCN1CCOCC1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccccc1 13765407 AYYQSSQQRIAMEI-CLCOLTQESA-N 493.991 4.209 0 50 JIAA CCn1ncc(Br)c1CN(C)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)C 13961450 VWJRFRLRWDSBGB-UHFFFAOYSA-N 459.392 4.449 0 50 JIAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N1CCN(c3cc(Cl)ccc3C)CC1)C2 14536362 NDBRNJOESLPSOQ-OAQYLSRUSA-N 470.061 4.170 0 50 JIAA O=C(c1cccs1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14538439 BPSBJOYFZACVGA-UHFFFAOYSA-N 465.594 4.400 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)CSC)cnc2n1C[C@H]1CCCO1 14744593 AVWADXYNQQCACK-QFBILLFUSA-N 482.606 4.418 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCC(C)C)cnc2n1CCc1ccccc1 14746973 DMDVQQYYSLOCSK-IBGZPJMESA-N 464.566 4.109 0 50 JIAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCc1nc(-c3ccccc3)cs1)C2 14755260 BJXBNAKRQOYCRK-FQEVSTJZSA-N 463.651 4.342 0 50 JIAA COc1ccc(CN(Cc2cccnc2)C(=O)Cc2ccc(F)cc2)cc1OC[C@H]1CCOC1 14880392 IHBLPGXKSDKYCE-QHCPKHFHSA-N 464.537 4.416 0 50 JIAA CC(=O)c1cc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCCN(C)C4)c3)oc2C)cs1 14881362 LSXLLHSZELZNGM-SFHVURJKSA-N 480.590 4.124 0 50 JIAA O=C([C@H](c1ccccc1)C1CCCC1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 14996530 LJIJPLCGNNPRDL-XNMGPUDCSA-N 486.660 4.333 0 50 JIAA COCCCN1C(=O)c2cccc(N3CCN(Cc4ccc5c(c4)Cc4ccccc4-5)CC3)c2C1=O 15001144 MNEIQJOCQNSGRZ-UHFFFAOYSA-N 481.596 4.213 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)CC3)c1 15008666 IAXXHIIFXCHZGW-VWLOTQADSA-N 487.648 4.405 0 50 JIAA CCOc1ccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc1OCC 169753913 JUHOKQCKUODBSD-HXUWFJFHSA-N 464.566 4.282 0 50 JIAA COc1cc(OC)c2nc(Cl)c([C@@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)cc2c1 170612557 OOOPJKDMZFHUON-IBGZPJMESA-N 467.909 4.448 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3ccccc3)C2)c1 170618320 QEKYXXAUFFORTB-QHCPKHFHSA-N 487.578 4.127 0 50 JIAA CCOC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2(C)C)cc1 1201249435 DDALDWZNOYBYNM-IIBYNOLFSA-N 455.530 4.307 0 50 JIAA CN1C(=O)C(F)=C[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)NCc3nc4cccnc4[nH]3)CC[C@H]12 1775953638 GBEUKTWTUSPHEE-GSAUBUDNSA-N 479.600 4.127 0 50 JIAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)c(OC)c3)N3CCCCC3)no2)cc1OC 1775975587 JCQFDHSFJQYRFG-OAQYLSRUSA-N 495.576 4.333 0 50 JIAA O=C(c1cccc(COc2cccc(Br)c2)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 654261 POERTGWZFFDIJZ-LJQANCHMSA-N 475.236 4.449 0 50 JIAA COc1cc2nc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)[nH]c(=O)c2cc1OC 1099667 IBDMSQHTWPAIMT-UHFFFAOYSA-N 471.542 4.480 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1cccc(Br)c1 1154477 PYPYIQZGPCUTEC-DEOSSOPVSA-N 450.332 4.499 0 50 JIAA CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 3813024 JOMHSQGEWSNUKU-UHFFFAOYSA-N 475.680 4.024 0 50 JIAA world CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CN3CCCCC3)c(Br)ccc12 6599786 HZLDURYLMPYURC-CQSZACIVSA-N 499.427 4.025 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CSc2ccncc2)O3)n1 11981648 HGXARRZWEHRMTQ-HNNXBMFYSA-N 458.996 4.126 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N(C)Cc3ccc(C)cc3)c21 12053748 SWOBIUQIGDDDOT-UHFFFAOYSA-N 471.561 4.284 0 50 JIAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@H]1CCOC(C)(C)C1 12150820 NATZHKVRPFWGDI-IBGZPJMESA-N 453.608 4.478 0 50 JIAA C[C@@H](c1cccnc1)N(C)C(=O)c1cc(NCc2ccsc2)cc(S(=O)(=O)N2CCCC2)c1 14539073 CNMOHYLDNWXNPU-SFHVURJKSA-N 484.647 4.373 0 50 JIAA CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12 19818217 BFSYAUDLEXXAIE-UHFFFAOYSA-N 472.383 4.023 0 50 JIAA biogenic C[C@H](c1ccc2c(c1)OCCO2)N(C)Cc1nc(N2CCOCC2)c2ccc(Cl)cc2n1 20778465 BWLRAQUQOSDHOZ-MRXNPFEDSA-N 454.958 4.084 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1cc(C)nn1C 64061416 VQXBZDYCMIPRNY-UHFFFAOYSA-N 463.563 4.009 0 50 JIAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 238937476 VUBXRJZIKYFDFR-ZMSDIMECSA-N 450.815 4.447 0 50 JIAA O=C(O)CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 299757465 HUNJWSSZHWSMPK-NZQKXSOJSA-N 459.993 4.357 0 50 JIAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)c1 729179987 GRTUDXMUAMPUSH-INIZCTEOSA-N 493.560 4.493 0 50 JIAA COc1cccc(C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)c1 1772492414 HKVNYIVPNSTTRQ-GEMKGBFXSA-N 464.521 4.257 0 50 JIAA C[C@@H]1CCCC[C@H]1CC(=O)N1CCC[C@@H](C2CCN(c3nnnn3-c3ccccc3)CC2)C1 1875337939 JTFGHRDIJQVYOB-AKIFATBCSA-N 450.631 4.334 0 50 JIAA CC(=O)c1c(C)n(S(=O)(=O)c2ccccc2)c2ccc(NS(=O)(=O)c3ccccc3)cc12 879733 YDKZLTDIRITUQJ-UHFFFAOYSA-N 468.556 4.190 0 50 JIAA CC1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 986421 MFSUUCBGBINOOB-UHFFFAOYSA-N 463.408 4.215 0 50 JIAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12 1022405 AEQAXPMRTQJDQT-OHTDUKGKSA-N 453.538 4.473 0 50 JIAA Cc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl 1051874 HNEABSCDRFXRFF-INIZCTEOSA-N 467.772 4.415 0 50 JIAA COc1ccc(OC)c(NC(=O)c2cc(OC(C)=O)cc(C(=O)Nc3ccc(OC)cc3OC)c2)c1 1074576 RSIMHXZGPMLZRG-UHFFFAOYSA-N 494.500 4.151 0 50 JIAA COc1ccc(-c2c3c(nc4sc(C(=O)N5CCOCC5)c(N)c24)CC(C)(C)CC3=O)cc1 1098246 CRSQQGPKRXOXSQ-UHFFFAOYSA-N 465.575 4.182 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1 1115607 LTHKNYCNBSSMFJ-UHFFFAOYSA-N 499.592 4.451 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc(Cl)c(Cl)c1 1119322 WNQDBMYMOAJZTD-UHFFFAOYSA-N 470.147 4.300 0 50 JIAA O=S(=O)(NC1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CCCCCC2)c1 1151964 DJNCTWRDRJNNBS-UHFFFAOYSA-N 463.065 4.342 0 50 JIAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccco1 1157566 DGWTVOMRALVSGF-UHFFFAOYSA-N 453.347 4.094 0 50 JIAA CCOc1cc(Br)ccc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC)cc12 1424203 DLCCEOHUUQLXCM-UHFFFAOYSA-N 467.385 4.167 0 50 JIAA COC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc(C(N)=O)c1C 2867849 MXJHUZUWXVMULT-UHFFFAOYSA-N 489.509 4.138 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 2962325 ZGSDIFNYGFGNOU-QGZVFWFLSA-N 458.967 4.421 0 50 JIAA O=C(Nc1ccccc1I)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 8952498 UVSZXSUXSSQAPT-NSHDSACASA-N 485.119 4.045 0 50 JIAA O=C(c1ccco1)N1CCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)CC1 12190263 JDNRJRMBAIRUSU-UHFFFAOYSA-N 471.538 4.253 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc2c1CCN(Cc1ccccc1)C2 12413838 GKASWJNGBXWXPH-HXUWFJFHSA-N 474.476 4.296 0 50 JIAA Cc1c(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2cccs2)n1 14879870 XKQCDFBLYUCJIA-FQEVSTJZSA-N 458.591 4.094 0 50 JIAA COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2cccs2)ccc1OCC(F)(F)F 20602061 QONWSYRUZKQVSE-UHFFFAOYSA-N 475.514 4.135 0 50 JIAA COC(=O)c1ccc([C@@H]2Oc3ccc(OC)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 25784061 GDBIAVKCSNSCNH-DQEYMECFSA-N 484.487 4.425 0 50 JIAA COc1ccc2c(C)nc(N3CCC[C@H](C(=O)N4CCC([C@H](O)c5ccccc5)CC4)C3)nc2c1 39447333 IKMMSTZPLYZALD-BKMJKUGQSA-N 474.605 4.135 0 50 JIAA COc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC 39959767 ZGOFWUMBCCURJY-GOSISDBHSA-N 461.514 4.486 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 253408053 KIXVANLUNRFPTJ-QHCPKHFHSA-N 460.578 4.454 0 50 JIAA biogenic COC(=O)C[C@@H](c1ccccc1F)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263587869 MCVKXNSBPPMUAG-MRDQGFSESA-N 481.476 4.163 0 50 JIAA CC(=O)c1cccc(O[C@H](C)C(=O)Nc2cnc3c(c2)C[C@@H](NC(=O)OC(C)(C)C)CC3)c1 1458355484 PMTVDNAQRKWREC-APWZRJJASA-N 453.539 4.072 0 50 JIAA O=C(NCc1cnc2c(c1)OCO2)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302492 SJKLFICMMKCXPO-HSZRJFAPSA-N 477.392 4.315 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(NC(=O)N[C@H](CCO)c2ccc(F)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 1875327109 RHTOBFFWBCLBNK-GDTBNGLHSA-N 489.613 4.174 0 50 JIAA CCc1c(C(=O)N[C@H](C)[C@@H](OC)c2ccc(Br)cc2)nnn1Cc1ccc(F)cc1 1875337238 UQJCEUOGEJAUBJ-SPLOXXLWSA-N 475.362 4.296 0 50 JIAA O=C(c1ccc(CF)cc1)N1CCCCC[C@H](N=c2[nH]c(-c3cccnc3)nc3c2CCC3)C1 1875359189 XMSYDFOUQABLPT-QFIPXVFZSA-N 459.569 4.416 0 50 JIAA COc1ccc(N(C(=O)c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1139449 KCSBNGBMAMHQKG-UHFFFAOYSA-N 491.949 4.410 0 50 JIAA CCOc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1 12152337 RUGIWSAJGIRKSC-JOCHJYFZSA-N 453.612 4.175 0 50 JIAA O=C1C[C@@](CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(c2ccccc2)C(=O)N1Cc1ccncc1 12152706 PMPCQJZYTUVNLJ-YWEHKCAJSA-N 471.532 4.171 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NC2CCCCC2)c1=O 12190061 GNGXLFHBEWAYEB-JOCHJYFZSA-N 479.621 4.372 0 50 JIAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)cc1 14754471 RZSKHPQXDBLODA-UHFFFAOYSA-N 484.600 4.132 0 50 JIAA C[C@H]1CN(C(=O)c2cc3cc(C4(O)CCN(Cc5ccc(F)cc5)CC4)ccc3o2)C[C@@H](C)O1 15001678 JVFBAUZLGOVXPE-KDURUIRLSA-N 466.553 4.305 0 50 JIAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2cc3ccccc3s2)CC1 15074460 JOUYWHFMJAGGLH-GOSISDBHSA-N 451.610 4.195 0 50 JIAA Cc1ccc2occ(CN3CCc4c(cnc(C)c4CNC(=O)Cc4ccsc4)C3)c(=O)c2c1 19742782 FMRSAXAIUXXGGC-UHFFFAOYSA-N 473.598 4.284 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3csc4c3CCCC4)n2C)nc1C 20168274 ODODPSOXXLQOOE-UHFFFAOYSA-N 477.637 4.095 0 50 JIAA CC(C)c1cc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)on1 55384462 BTKHHRSABYTGSK-IBGZPJMESA-N 450.505 4.244 0 50 JIAA O=C(c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)N1CCC(c2cn[nH]c2)CC1 1875334350 KRRUPVWUSHXEFF-UHFFFAOYSA-N 462.934 4.023 0 50 JIAA N=c1[nH]cnc2cc(C(=O)Nc3cccc(NC(=O)c4ccc(Br)cc4)c3)ccc12 1875352358 CLWRGHOXOTUCIY-UHFFFAOYSA-N 462.307 4.309 0 50 JIAA Cc1cc(C(=O)N[C@H]2CN(C(=O)c3cccc(-c4cc[nH]n4)c3)CC[C@@H]2C)c2cnccc2c1 1875360969 OFCQPFOAJCGNBD-BVZFJXPGSA-N 453.546 4.214 0 50 JIAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 671351 OGESXIBBJBZFOP-UHFFFAOYSA-N 456.951 4.417 0 50 JIAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1 709971 CHGJPBDCOROFJN-UHFFFAOYSA-N 483.597 4.011 0 50 JIAA COc1ccccc1NC(=O)c1sc2ncn([C@H](C)C(=O)OCc3ccccc3)c(=O)c2c1C 955606 IXYRUAJDPWVPAD-MRXNPFEDSA-N 477.542 4.332 0 50 JIAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 4174506 ROHVRWIPJVFLKL-UHFFFAOYSA-N 477.471 4.059 0 50 JIAA C[C@@H]1CCCN(C(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)C1 12184859 FNTMVPIPVHBUJP-HXUWFJFHSA-N 464.610 4.006 0 50 JIAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12245109 ZIQINUMRVQCHEG-GDLZYMKVSA-N 484.600 4.021 0 50 JIAA CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14539031 KRXGHEFRIOFJRU-WIOPSUGQSA-N 463.597 4.174 0 50 JIAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C[C@H](C)CCC=C(C)C)CC2 14889222 SJWDXBAQYHHVQT-LJQANCHMSA-N 457.640 4.089 0 50 JIAA CCn1cc(CNc2nc(C)c(-c3ccn(C[C@H]4COc5ccccc5O4)n3)s2)c(C)n1 14952313 MIZAPHSXFQOKDB-SFHVURJKSA-N 450.568 4.292 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(Cc1coc3ccccc3c1=O)C2 14993004 QMZPTVRIFCOFGW-UHFFFAOYSA-N 457.505 4.124 0 50 JIAA O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 14994293 AFBBDFOPTLYAGH-AREMUKBSSA-N 498.602 4.479 0 50 JIAA COc1cccc(N2CCN(Cc3ccc(C(=O)N[C@@H](C)c4cccc5ccccc45)c(=O)[nH]3)CC2)c1 20167119 ADDIJEVNHITPFT-NRFANRHFSA-N 496.611 4.350 0 50 JIAA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 238937002 SSHMUHGZRLMTMG-NXNJFABFSA-N 472.541 4.012 0 50 JIAA CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239235671 WLTHKASRLBTGQR-UDZAKBPJSA-N 468.597 4.414 0 50 JIAA CCN(CC)C(=O)c1cn([C@H]2CC[C@@H](NC(=O)c3ccc(Oc4ccccc4)o3)CC2)nn1 244866417 VVVOARCLIGFTBW-HDICACEKSA-N 451.527 4.059 0 50 JIAA CC(C)c1ccoc1C(=O)N1C[C@H](F)[C@H](NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)C1 2325827943 UYVDINADLASGDS-AFAVFJNCSA-N 457.329 4.456 0 50 JIAA O=C(N[C@@H]1CCCN(C(=O)C2(c3ccc(F)cc3Cl)CC2)C1)c1cnn(CC2CCCC2)c1 2325828633 MVEJJKRVELEZRZ-HXUWFJFHSA-N 472.992 4.318 0 50 JIAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@H](c3ccccc3)c3nc[nH]n3)c2)c1 2325850327 UWJVEFBHQPGTAH-JOCHJYFZSA-N 484.516 4.145 0 50 JIAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 668124 QSHISEQJQUDMGU-HRZAVBMWSA-N 474.310 4.085 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 1056764 VHKISWAQTBZHSE-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1cccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 1173008 VLYHHXKFPJGYPE-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Br 1218328 NOGVMHGHECYNAS-QGZVFWFLSA-N 450.720 4.378 0 50 JIAA CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(I)cc3)nc2c1 1422942 UYTGAHUMMFEBQR-UHFFFAOYSA-N 453.305 4.297 0 50 JIAA CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 2841432 NCHHJMAFWYGKCW-OAHLLOKOSA-N 479.031 4.173 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1c[nH]nc1-c1cccc(F)c1)CC2 11784620 WSUGEMDBUKZHPC-FTJBHMTQSA-N 494.636 4.299 0 50 JIAA CC(=O)N[C@H](C(=O)NCc1nc(-c2cccc(NC(=O)c3ccc(C)s3)c2)oc1C)C(C)C 11880537 OWZVGWUAQGIJJE-NRFANRHFSA-N 468.579 4.049 0 50 JIAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)[C@H]3CCCO3)CC2)cc1OC 12151287 XIULUSYIIDNZGI-JOCHJYFZSA-N 453.514 4.202 0 50 JIAA COCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14538811 HCDUORYSSHAPNC-BJKOFHAPSA-N 477.580 4.208 0 50 JIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 14747905 YRTCQQPLYWPGSG-KRWDZBQOSA-N 452.555 4.251 0 50 JIAA COc1ccccc1CCC(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCC1(c2ccccc2)CCOCC1 14972146 IAIAGYRGEXXTNO-RUZDIDTESA-N 490.644 4.121 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NCc1ccccc1OC(F)(F)F)CC3 14978767 SHHMGKZJNANQTJ-QGZVFWFLSA-N 486.519 4.447 0 50 JIAA COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@H](C)O[C@H](C)C5)cc4c3)CC2)c1 14999147 JKYUROBDFRSJJX-BGYRXZFFSA-N 478.589 4.174 0 50 JIAA O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@H]34)[C@H]2C(=O)N1c1ccc(F)cc1 238923573 OWEJXHLHUPFABP-ZKZVPCBQSA-N 470.591 4.323 0 50 JIAA CCOc1ccc(CCNC(=O)C[C@H](c2ccc(OC)cc2)c2c(O)cc(C)oc2=O)cc1OCC 253471658 WXAKBZQHVNLFSP-JOCHJYFZSA-N 495.572 4.341 0 50 JIAA O=C(NCCc1nnc2n1CCCCC2)c1cc(-c2ccncc2)nc2ccc(Br)cc12 919811048 AYMYVQIQYLYTHU-UHFFFAOYSA-N 491.393 4.350 0 50 JIAA CC(=O)Nc1cccc(NC(=O)NCC2(NC(=O)CCC3CCOCC3)C3CC4CC(C3)CC2C4)c1 1875288136 OQUXTRAUCKUUBB-UHFFFAOYSA-N 496.652 4.284 0 50 JIAA COc1cccc(OCc2cc(CNC(=O)Nc3cccc(Cn4cccnc4=O)c3)ccc2F)c1 2325702166 LXZAITXIVLTRAP-UHFFFAOYSA-N 488.519 4.340 0 50 JIAA CC[C@](NC(=O)[C@H]1COc2c(Br)cccc2C1)(C(=O)O)c1ccc(Cl)cc1 2325877728 YUQBIUPUCNDPSX-ZUOKHONESA-N 452.732 4.160 0 50 JIAA CCOc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 669996 QZMVAYIKUTUDMX-UHFFFAOYSA-N 458.967 4.250 0 50 JIAA C[C@@]1(O)N(CCCCCCN2C(=O)OC3(CCCCC3)[C@]2(C)O)C(=O)OC12CCCCC2 2491527 CJNRTKUITDJABS-VXKWHMMOSA-N 452.592 4.274 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccccc2F)cc1 2838296 FHENDLJEUBINDR-UHFFFAOYSA-N 497.592 4.354 0 50 JIAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860594 YFLUHOZPQQLYNS-XMMPIXPASA-N 483.476 4.362 0 50 JIAA COc1cc(CC(=O)O)c(C(=O)Cc2cccc(OC)c2OC)cc1OCc1ccccc1 4571372 AJHISWILIKJTLN-UHFFFAOYSA-N 450.487 4.344 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCc3cccc(OC)c3)c21 11785287 GRCDCCKBZZQMIJ-UHFFFAOYSA-N 478.574 4.104 0 50 JIAA C[C@@]1(C2CCN(Cc3c(F)cccc3Cl)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11908905 DRUCGJYLGYRFGU-VWLOTQADSA-N 455.961 4.169 0 50 JIAA C[C@@H]1CN(c2ccccc2)CCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12040759 PDTIMKXQYIXIOC-YKGWIAGDSA-N 481.596 4.108 0 50 JIAA COC(=O)c1ccc(CNC2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)cc1 14883473 KKITZFPPHZYECM-UHFFFAOYSA-N 471.601 4.091 0 50 JIAA CC[C@H](C)n1cc(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14977113 XIGDEZGYABSQHV-NRFANRHFSA-N 489.620 4.293 0 50 JIAA COc1ccc(CC(=O)Nc2ccc(N3CCC(N[C@@H]4CCOC(C)(C)C4)CC3)cc2)cc1 14982915 RNHUTFILUXJSSZ-HSZRJFAPSA-N 451.611 4.392 0 50 JIAA Cc1c(C(=O)NC[C@@H]2OCCc3ccccc32)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14991165 KQYSULRZIUNYGK-NRFANRHFSA-N 488.569 4.384 0 50 JIAA COc1ccc(CN2CCOCC2)cc1OCC[C@@H]1CCCCN1C(=O)c1sccc1C 15000605 FALOWCBVXLBLAU-NRFANRHFSA-N 458.624 4.361 0 50 JIAA O=C(NCCc1nc2cc(Cl)ccc2[nH]1)c1ccc(-c2ccsc2)nc1N1CCOCC1 20998198 DXDNTFPXYNHSLR-UHFFFAOYSA-N 467.982 4.149 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H](NCc1ccc(F)c(F)c1)CC3 20999403 NGRTYDSSPPCITF-KRWDZBQOSA-N 452.530 4.021 0 50 JIAA CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 38347934 MOKYEUQDXDKNDX-DFLSAPQXSA-N 464.558 4.106 0 50 JIAA in-vitro Cc1cc(=O)c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(C2CC2)n1Cc1cccs1 64074706 DVZLONKJGLLUNP-DEOSSOPVSA-N 487.669 4.459 0 50 JIAA O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758751 LLAAOVXITUIHMG-JOCHJYFZSA-N 482.943 4.438 0 50 JIAA CN(C)c1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cccc(Br)c3)C2)cc1 170615187 NUIGTBSHHOZIES-FQEVSTJZSA-N 458.356 4.448 0 50 JIAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247706089 FCDFZRXBNBSXOS-CZYKHXBRSA-N 489.325 4.440 0 50 JIAA O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 263586522 VGMMKDDXOGBKOM-DVHCVUMVSA-N 469.541 4.154 0 50 JIAA biogenic Cc1ccc(CNC(=O)C2CCN(C(=O)NCc3ccc(N4CCCCCC4)nc3)CC2)cc1F 499664696 ZWDYHIVVHGCCBN-UHFFFAOYSA-N 481.616 4.148 0 50 JIAA C[C@@H](CC(=O)NC1CCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1 1875309312 GWZIZRWKVVHOIF-OYHNWAKOSA-N 464.940 4.343 0 50 JIAA O=C(NCc1ccc(-n2cccn2)cc1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 1009157 RSOFCQMUMSSBBA-HKUYNNGSSA-N 456.428 4.252 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)Cc3ccccc3)sc2N2CCC(C)CC2)cc1 1118782 MICMJRXTMNLYFH-UHFFFAOYSA-N 490.672 4.495 0 50 JIAA COc1ccc(OC)c(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)c1 1193682 UPDXFKDVWRQLMV-NVNXTCNLSA-N 469.662 4.306 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C)sc2c1CC[C@@H](CC)C2 2802653 JMKZSAMYJURXKI-CQSZACIVSA-N 485.631 4.417 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 2838020 SOEVJWSSWKVQJX-NRFANRHFSA-N 495.605 4.163 0 50 JIAA COc1ccc(C(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)cc1OC 11912705 CLVKIWCEJODUQS-NRFANRHFSA-N 462.546 4.357 0 50 JIAA CC[C@]1(C2CCN(C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12038105 PUKQSOCHCMSJOJ-CJEBITNOSA-N 489.616 4.343 0 50 JIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 12281550 JXKMUQLNZFIGQV-BDYUSTAISA-N 469.585 4.007 0 50 JIAA COc1cccc(CC(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)[C@@H](C)Oc3cccc(Cl)c3)C2)c1 12450999 HZTIOJPSPXCLNU-DRMXPCRNSA-N 470.997 4.198 0 50 JIAA O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccco1 14271780 NCHXXKAZLAAMIN-UHFFFAOYSA-N 454.983 4.382 0 50 JIAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cn(C)nc3C)cnc2n1Cc1ccccc1 14740477 IGULELBVVNYHCL-UHFFFAOYSA-N 498.543 4.371 0 50 JIAA COCc1c(C(=O)N(C)Cc2csc(C)n2)c(=O)cc(C)n1CCc1ccccc1Cl 14993809 GZBZRJAUSPCXMF-UHFFFAOYSA-N 459.999 4.236 0 50 JIAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccc(I)c1 16293785 GEEJBJYBSAPVSI-UHFFFAOYSA-N 478.307 4.481 0 50 JIAA CC(C)c1cc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)on1 55384468 BTKHHRSABYTGSK-LJQANCHMSA-N 450.505 4.244 0 50 JIAA Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)C2)n1 115754560 MAAZPCFGPKIZAC-XUZZJYLKSA-N 469.541 4.335 0 50 JIAA COc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccsc2)c1 170618353 WSNSDDAYWJTDNU-NRFANRHFSA-N 455.561 4.120 0 50 JIAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](c2ccccc2)C1 225499409 ACSQNEGDOOEWDO-JOCHJYFZSA-N 490.006 4.252 0 50 JIAA CC(C)(c1ccccc1)c1ccc(OC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239339240 LWSKFMJNUNMGLU-NXQGKGCJSA-N 455.554 4.361 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N2CCOCC2)C1 299787493 MKWWAHOEWSOENB-LJQANCHMSA-N 479.602 4.215 0 50 JIAA COc1ccc(S(=O)(=O)N[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c(C(F)F)c1 1875314981 CPOGXWLOADSOHM-HNNXBMFYSA-N 464.456 4.204 0 50 JIAA Cn1ncc(C(=O)NC[C@H]2CCCC3(CCN(C(=O)OC(C)(C)C)CC3)O2)c1Cc1ccccc1 2325825357 NJGOBPIXSJQEAG-OAQYLSRUSA-N 482.625 4.080 0 50 JIAA Cc1c(Br)sc(C(=O)NC[C@@H](NC(=O)[C@H]2CCOC(=O)CC2)c2ccccc2)c1C 2325875999 IBAYAXMQSUCTLD-IAGOWNOFSA-N 493.423 4.058 0 50 JIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cc2ccccc2oc1=O 1150246 PVECZOUIBQPFSW-AREMUKBSSA-N 459.885 4.454 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 1198096 RUSUMFCOLPCDLM-UHFFFAOYSA-N 484.599 4.338 0 50 JIAA CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1 1494905 WOHRHWDYFNWPNG-UHFFFAOYSA-N 468.575 4.234 0 50 JIAA investigational COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC 2948347 NDGUGDJDIHUAAK-UHFFFAOYSA-N 462.575 4.230 0 50 JIAA CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccco2)CC1 8597133 RJSGAYPMTMOXMV-ZHACJKMWSA-N 485.562 4.185 0 50 JIAA CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)n1 8915258 GTWKIPDKVRLUKN-UHFFFAOYSA-N 454.335 4.013 0 50 JIAA CO[C@H](c1ccc2c(c1)CN(C(=O)c1ccc(Cn3cnnn3)cc1)CCO2)C1CCCCC1 12510028 HWCGZSYXTFZDDI-VWLOTQADSA-N 461.566 4.024 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)CN(C)C)cnc2n1CCC(C)C 14750927 KEWWWJOVJGZEEN-INIZCTEOSA-N 455.559 4.076 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)N3CCC[C@@H](c4nc5ccccc5o4)C3)CCC(=O)N2)ccc1F 14879145 HNDNGXZTZSNBJT-WINIVTDRSA-N 479.552 4.353 0 50 JIAA CC[C@H]1CN(CCC(=O)NCc2csc(-c3ccccc3)n2)Cc2cc(OC)ccc2O1 14961935 XKLZFNYNIZFAGB-NRFANRHFSA-N 451.592 4.498 0 50 JIAA Cc1cc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)n(C)n1 15072039 IXLHZBLHMGOSCP-HSZRJFAPSA-N 451.542 4.311 0 50 JIAA O=C(Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1)c1cccc(F)c1 20149751 WWVBUVFCKBDPLA-UHFFFAOYSA-N 483.547 4.222 0 50 JIAA Cc1nn(C)cc1CNC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@H](C)C1 20996391 AWGMWWCYLZINFB-IBGZPJMESA-N 490.604 4.051 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239164848 NAIOJYNICHXIDU-HXIANDDZSA-N 464.315 4.226 0 50 JIAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 239305879 GDMXHLPZGJWNNT-YHZQYDDPSA-N 475.626 4.256 0 50 JIAA CCCc1cc(=O)oc2c3c(cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c12)OC(C)(C)CC3 252695039 UCGGBFYNJMDOGD-QAQDUYKDSA-N 485.577 4.235 0 50 JIAA biogenic CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3csc(Cc4ccccc4)n3)c2=O)CC1 299763194 XSXIYLURNIEPCH-UHFFFAOYSA-N 492.645 4.279 0 50 JIAA Cc1ccc2nc([C@@H]3CCCN3C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)[nH]c2c1 747168689 UOIKGRFPUWUYPT-QFIPXVFZSA-N 485.569 4.410 0 50 JIAA CCSc1nnc2c(n1)O[C@H](c1cccc(C)c1OC(C)=O)N(C(C)=O)c1ccccc1-2 1159615 PZBKPSPEJXZFQV-JOCHJYFZSA-N 450.520 4.328 0 50 JIAA CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 1176238 LBOZDFQBOIBTQZ-UHFFFAOYSA-N 452.576 4.130 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 2056638 JUUMWLVNGDSKAG-OITHJPDXSA-N 485.392 4.380 0 50 JIAA COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1C 2883376 AOTRMLKOLGZVJZ-UHFFFAOYSA-N 452.532 4.452 0 50 JIAA Cc1ccc(CN(C)C(=O)c2cc(NS(C)(=O)=O)cc3ncn(CCc4ccccc4)c23)cc1 11838438 KBKNZSFKBVSQSF-UHFFFAOYSA-N 476.602 4.231 0 50 JIAA COC(=O)c1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)cc1 12055062 UPHTUJGZOKEGCE-MUUNZHRXSA-N 474.649 4.470 0 50 JIAA CC(C)C[C@H](C(=O)N1CCCCC1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12382119 XGVPQOZZWLTRQO-OVPRBVAASA-N 456.586 4.306 0 50 JIAA C[C@H](O)c1cc2c(cc1NC(=O)c1cnn3c1N[C@H](c1ccco1)C[C@@H]3C(F)(F)F)OCO2 12468310 PUIFCMSZCUVAIO-MWJQBAMBSA-N 464.400 4.171 0 50 JIAA Cc1nn(C)cc1CN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 15006352 JDLGNGWYGINSFB-SFHVURJKSA-N 487.551 4.214 0 50 JIAA COc1ccc(OC)c(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)c1 15068415 ODLQBTMCNVUPIY-UHFFFAOYSA-N 479.537 4.041 0 50 JIAA C[C@@H](NC(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)c1ccco1 55153470 PQFYDVFTWOICPF-JOCHJYFZSA-N 497.599 4.315 0 50 JIAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NC[C@H]2C[C@H]4C=C[C@H]2C42CC2)C3)c1 107017330 XEZDIYUUGKOMGV-NCXUSEDFSA-N 461.587 4.167 0 50 JIAA COc1ccc(/C=C/C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)cc1 299782939 WJDJBXYRVUZJRZ-XEDBTPMOSA-N 482.581 4.058 0 50 JIAA O=C(c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1)N1CCN(C2CCCCC2)CC1 299793209 HCSYWKUPRJDHCA-UHFFFAOYSA-N 462.623 4.359 0 50 JIAA CN1CCN(S(=O)(=O)c2ccc(Oc3cc(F)ccc3Br)cc2)c2cnccc21 2325861893 BURLDFNSFNBPCR-UHFFFAOYSA-N 478.343 4.421 0 50 JIAA O=C(OCc1nc2ccc(Cl)nc2[nH]1)c1nnn(-c2cccc(C(F)(F)F)c2)c1C1CC1 2325870640 IODBISIDLGYTLW-UHFFFAOYSA-N 462.819 4.445 0 50 JIAA Cc1cccc(Cn2c(SCc3cccc4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)c1 631581 NNIAMSUPFRJMNS-UHFFFAOYSA-N 456.571 4.236 0 50 JIAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 893119 GZAUYXVLALDNKD-UHFFFAOYSA-N 454.979 4.005 0 50 JIAA Cc1ccc(OCC(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 1186723 PHKHAAJIJPMKBH-UHFFFAOYSA-N 460.724 4.145 0 50 JIAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)c1cccc(Cl)c1 1188419 FBFDLZMRYBNSLG-UHFFFAOYSA-N 458.923 4.287 0 50 JIAA O=C(OCc1ccccc1)C1=[N+]([O-])O[C@@H](C(=O)OCc2ccccc2)[C@@H]1c1c[nH]c2ccccc12 1234744 SHWDCEJAWMZCSA-ILBGXUMGSA-N 470.481 4.003 0 50 JIAA aggregator COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)(O)O 1995108 HUXIAXQSTATULQ-UHFFFAOYSA-N 452.197 4.335 0 50 JIAA biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1)Nc1ccccc1C(F)(F)F 2856070 PKLSAMHIKPLCFZ-UHFFFAOYSA-N 463.437 4.468 0 50 JIAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)Cn2cc(C=O)c3ccccc32)cc1 2882280 LAXYSGQVNPDVOS-QHCPKHFHSA-N 462.571 4.014 0 50 JIAA O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccco1 3137324 URBKLXNUNAPKRD-GFCCVEGCSA-N 471.591 4.455 0 50 JIAA CCN(CC)CCN(C)C(=O)c1cc(NC(C)=O)cc2nc(-c3cccc(OC)c3)n(CC)c12 11839759 LGPYYQRQNPSAGH-UHFFFAOYSA-N 465.598 4.104 0 50 JIAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cnn(-c2ccc(F)cc2)c1 12212388 QBSNDWRABWIIQR-MUUNZHRXSA-N 470.548 4.453 0 50 JIAA COc1cccc(CO[C@H]2CN(Cc3ccc4cccnc4c3)CC(=O)N(Cc3ccccn3)C2)c1 14543601 ICFKXXAWFDDLTC-MHZLTWQESA-N 482.584 4.068 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1CCCc1ccccc1 14995637 HUBMSCFRBHBDEZ-KNQAVFIVSA-N 453.970 4.108 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3c(F)cccc3F)C2)cc1 15069080 FYJJSCSBTKCCHE-XXBNENTESA-N 472.561 4.090 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1 16213329 COSIDRUZARPOFT-UHFFFAOYSA-N 472.982 4.307 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 28629663 WKMXYIKYILIQNF-FGGAIWKESA-N 496.679 4.242 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@@H]2OCCc3ccccc32)cc1 824692139 SYWJAQUAMWLARP-QHCPKHFHSA-N 459.498 4.343 0 50 JIAA biogenic Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C4OCCO4)C3)c12 1875391529 RUTMRRCLECIRTF-OAHLLOKOSA-N 461.440 4.442 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 653792 JTTBZHPCCUSJBM-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 983154 IIXFDVPOFGINIW-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2 1118167 MUQJXKOMDAZRPE-UHFFFAOYSA-N 484.599 4.491 0 50 JIAA COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 1123012 KYLBPKHSEAOKDI-QFIPXVFZSA-N 465.456 4.340 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 1185085 AZKQTBJUEMSIGL-QFIPXVFZSA-N 463.534 4.365 0 50 JIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4nccc4C)cc3n2)s1 2794214 BAWVDLVQCFALAU-UHFFFAOYSA-N 462.501 4.364 0 50 JIAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCc1ccc(Br)cc1 2851694 BZVISJUFVUKUEL-UHFFFAOYSA-N 475.412 4.220 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1OC 2979681 HNCSIEMZEUSOJN-UHFFFAOYSA-N 467.938 4.218 0 50 JIAA CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCCC[C@@H]2c2cccnc2)c1 11790538 PXOCWFGAJBUCMH-XMMPIXPASA-N 464.610 4.329 0 50 JIAA COc1cc(OC)cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1 11880450 AGUVOUVWJMHIPL-IBGZPJMESA-N 458.942 4.247 0 50 JIAA CN(Cc1ccccc1C(F)(F)F)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 11882024 FIAFHPGUMZPONK-AREMUKBSSA-N 495.501 4.346 0 50 JIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)[C@H]3CC(=O)c4ccccc43)CC2)n(C)n1 12035635 DMVWLZFYIDVQJC-UIOOFZCWSA-N 498.627 4.021 0 50 JIAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@H]4CC(=O)N(CC(C)C)C4)c(C)o3)c2)s1 12097792 PUOVQRSBFYQNQR-IBGZPJMESA-N 494.617 4.393 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccc(F)cc3F)CC2)N1CCc1ccccc1 14539836 NEPKLDMKIYJFFN-UHFFFAOYSA-N 490.554 4.402 0 50 JIAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccccc2)C1 14749003 OKGIDNOVGUUWFS-NRFANRHFSA-N 486.616 4.133 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c1 16399717 GAVKYLHHQWNSOJ-INIZCTEOSA-N 469.003 4.402 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239284701 BXNCWHIJVVODIN-MAKNZWJESA-N 484.552 4.453 0 50 JIAA CCN1CCC[C@@H]1CNC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 240444263 FXBOTGJZPGRWHN-KHVXQDHOSA-N 479.621 4.097 0 50 JIAA O=C(c1cc(C(F)(F)F)n[nH]1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857699810 ZBYSAERGOQJSNK-SFHVURJKSA-N 478.515 4.057 0 50 JIAA Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 912864 VHUYDWFQIGKGNZ-UHFFFAOYSA-N 486.977 4.249 0 50 JIAA O=S(=O)(c1ccc(I)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 950258 MYGDDHSRMQHMOJ-UHFFFAOYSA-N 497.185 4.109 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1145255 FXMVCRBUXQNBNM-UHFFFAOYSA-N 472.994 4.287 0 50 JIAA COC(=O)c1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc(C(=O)OC)c1 2793699 PCAKSLRCXDMTAT-UHFFFAOYSA-N 480.427 4.159 0 50 JIAA CCCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C1=O 2816234 OUSABRFGFHEAIV-WUIRLBBUSA-N 453.494 4.111 0 50 JIAA CCOC(=O)c1sc(NC(=O)Cc2ccc(OCC)c(OCC)c2)c(C(=O)OCC)c1C 8931921 APPHGNONHAFLNR-UHFFFAOYSA-N 463.552 4.389 0 50 JIAA COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)c(C(=O)O)cc1OC 9553632 KLXXRAYRPSMZGE-UHFFFAOYSA-N 474.469 4.072 0 50 JIAA COc1cccc([C@@]2(CC(=O)N3CC[C@@H](c4ccccc4F)C3)CC(=O)N(C3CCCC3)C2=O)c1 11812945 PJPXPEDEAUBUAB-WHLCRQNOSA-N 478.564 4.180 0 50 JIAA CN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12163338 PVTXNSYSQLRQHK-FKAPRUDGSA-N 494.591 4.492 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1CC1CCCC1 12726945 OTGZMQADSWZSJO-HHHXNRCGSA-N 459.590 4.450 0 50 JIAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)c1OC 14962457 SDKXOBUVQCSXRI-GOSISDBHSA-N 479.577 4.310 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCC(c3ccccc3)CC2)c1 15068281 INVFOVSVOQVLBO-UHFFFAOYSA-N 457.574 4.379 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 16319418 WXGBQLOLSJCESN-UHFFFAOYSA-N 478.614 4.025 0 50 JIAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC)c(OC)c1 20214766 BZAAXSQFYXAADB-UHFFFAOYSA-N 455.565 4.323 0 50 JIAA Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)sc2ncnc(N[C@H]3CCCc4ccccc43)c12 20599981 VSRRIUOECXTAMV-QFIPXVFZSA-N 491.661 4.426 0 50 JIAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCCCC(=O)O)cc1 22258668 OTAHSVMAVLJHLE-LTGZKZEYSA-N 458.942 4.271 0 50 JIAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2 23130026 BRVOLVLQFSKCMY-UHFFFAOYSA-N 492.519 4.353 0 50 JIAA COc1ccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)c(OC)c1 33326797 MASOGFMPOXZYIN-UHFFFAOYSA-N 462.554 4.208 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 39371999 XQUHGECKWHICLT-QHCPKHFHSA-N 492.664 4.497 0 50 JIAA Cc1cc(C)n2ncc(-c3noc(-c4cccc(NC(=O)[C@H]5Cc6ccccc6O5)c4)n3)c2n1 904376891 BUXYTXPUZKELCP-OAQYLSRUSA-N 452.474 4.005 0 50 JIAA O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)c2cc3ccccc3s2)CC1)c1ccccc1 1875315291 ODXUNWVSMDKOIL-XMMPIXPASA-N 497.620 4.227 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H](C)[C@H]2CCCc3ccccc32)c1 1875357559 LLRPWLAACRZTKY-VQIMIIECSA-N 485.071 4.157 0 50 JIAA CCn1c([C@@H]2CCCN2C(=O)c2cc(NC(=O)c3cnoc3C)ccc2O)nc2ccccc21 1875362105 RGXDVMZDICWEAL-NRFANRHFSA-N 459.506 4.288 0 50 JIAA Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC(=O)c1ccccc1OCc1nc(=O)o[nH]1 2325849946 GSCBFPOZDUCKAW-LBPRGKRZSA-N 454.483 4.004 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 884676 LXSVPCRFEUCQFU-DOTOQJQBSA-N 452.868 4.169 0 50 JIAA O=C1C[C@H](c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CN1 1058414 CWMNFCVBAYRMNT-NSHDSACASA-N 452.376 4.129 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1C 1146231 OJZFGTDHPCGUQE-UHFFFAOYSA-N 460.577 4.222 0 50 JIAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1 1814074 FVCZGNYHYLYCQD-UHFFFAOYSA-N 461.590 4.341 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2cccnc2)sc(C(=O)Nc2ccccc2C)c1C 2316473 WBIMUKHYOGDDKO-UHFFFAOYSA-N 482.587 4.316 0 50 JIAA O=C(Nc1ncn(Cc2ccccc2)n1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 2786733 BXWHFFAOZOGEFR-UHFFFAOYSA-N 481.413 4.446 0 50 JIAA CCOC(=O)c1sc(NC(=S)Nc2ccsc2C(=O)OC)c(C(=O)OCC)c1C 2851372 YEVRGCOTJGTMLH-UHFFFAOYSA-N 456.567 4.067 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 2891573 XGLSZKHOORROQU-UHFFFAOYSA-N 486.977 4.249 0 50 JIAA CC1(C)CC(=O)C(C(c2cc3c(cc2Br)OCO3)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 4889547 WYEITDQVLLKPLG-UHFFFAOYSA-N 491.378 4.410 0 50 JIAA O=C(CNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)OCc1ccccc1 8687462 YYAVCSCRAADLCP-PXLXIMEGSA-N 493.357 4.080 0 50 JIAA aggregator,biogenic COc1ccccc1NC(=O)[C@@H](CCSC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9201704 DTYMJCVMGBCBMX-MRXNPFEDSA-N 453.347 4.358 0 50 JIAA CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 9232076 XEZNCRFMCDXHAA-OAQYLSRUSA-N 471.557 4.049 0 50 JIAA O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2sc3ccccc3c2s1 9335325 GSRVXRWSMINDIW-UHFFFAOYSA-N 458.586 4.389 0 50 JIAA COc1cc([C@H]2CC(=O)NC(C)=C2C(=O)OCC2CCCCC2)c(OC)cc1Br 9560016 REMOFPJCEBYPEL-MRXNPFEDSA-N 466.372 4.467 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)[C@@H](C)c2cccs2)c2c(c1)nc(-c1ccncc1)n2C 11787396 NIGAYKKAVNSPAX-HNNXBMFYSA-N 463.563 4.115 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc3ccccc3n2)CC1)N(C)C(=O)Cn1cccn1 11909995 RPTJGLFVFRBPEI-NDEPHWFRSA-N 495.627 4.362 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 11980511 JXLJELDGXFVIHX-IBGZPJMESA-N 472.618 4.259 0 50 JIAA COc1ccc(F)c(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1 12079250 WQOVYNUBAJFLEY-UHFFFAOYSA-N 477.580 4.108 0 50 JIAA COc1ccc(OC2CCN(C(=O)CC[C@@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)CC2)cc1 12184573 IRKLKGPWDTWNBN-AREMUKBSSA-N 470.997 4.390 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(C)c(C)c2)cc1 15823184 BMMXRGGFEFKAJW-UHFFFAOYSA-N 491.657 4.152 0 50 JIAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 18244928 AJNYBWGJDCFVOJ-ROUUACIJSA-N 489.355 4.417 0 50 JIAA CCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nnc1-c1csc(C)c1 20562948 FPKBFUGAQMIANQ-UHFFFAOYSA-N 465.626 4.397 0 50 JIAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 22204932 MPIFYFQVFLNUOD-WMZHIEFXSA-N 463.534 4.272 0 50 JIAA COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](N2CCN(C3CCCC3)CC2)C4)cc1 22910028 XAUSXGZGYCJKQG-JOCHJYFZSA-N 492.689 4.127 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@H]2OCCc3ccccc32)cc1 824692138 SYWJAQUAMWLARP-HSZRJFAPSA-N 459.498 4.343 0 50 JIAA biogenic Cc1cc(C)c(C(=O)N2CC3(CCOCC3)[C@H]2c2cnn(CC(C)C)c2)c(OC2CCC2)n1 1875391972 RPIOHGYXVUBATJ-HSZRJFAPSA-N 452.599 4.476 0 50 JIAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1 2325842359 VWTSLYNAURKHMS-UHFFFAOYSA-N 453.387 4.277 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 653898 YWXJUODMZIIEFL-UHFFFAOYSA-N 454.865 4.102 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 672165 QTMCSVDWEYVTDM-UHFFFAOYSA-N 493.287 4.150 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 817051 WARAGQROEPUNLP-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 884699 NXVJAWADWCWNAB-HZPDHXFCSA-N 466.895 4.477 0 50 JIAA CC[C@@H](Sc1nnc(-c2cccc(NC(C)=O)c2)n1C)C(=O)Nc1ccc(C(C)=O)cc1 1142284 VYQDBTXJEZTFLG-HXUWFJFHSA-N 451.552 4.153 0 50 JIAA Cc1ccc(C(=O)[C@H](NC(=O)c2ccco2)Nc2cccc(I)c2)cc1 1185064 OBIXKWPOGHHJOT-IBGZPJMESA-N 460.271 4.244 0 50 JIAA CCOc1c(I)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1OC 1193485 PKIXAJMGGNJDQD-YBEGLDIGSA-N 463.271 4.351 0 50 JIAA Cc1ccc(C2=N[C@H]3C=C(NC(=O)COc4ccc(Br)cc4)C=C[C@@H]3O2)cc1C 1204089 YMNZUXYMIQSKSL-SFTDATJTSA-N 453.336 4.229 0 50 JIAA COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccccc1)C(F)(F)F 8846667 KNPBQBVYSPGTJH-INIZCTEOSA-N 451.323 4.250 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)NC(=O)N(Cc2ccco2)C1=O 11842209 DCAQRSJJIBNDCP-HSZRJFAPSA-N 461.921 4.215 0 50 JIAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C(C)C)C1 14974710 NJRJAKFYQTXBMY-GOSISDBHSA-N 450.562 4.148 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1ccc(SC)cc1 14990013 IKLJAHCVKHRREV-CLOONOSVSA-N 475.614 4.380 0 50 JIAA Cc1cn2cc(CNC(=O)CN3Cc4ccccc4O[C@@H](c4ccccc4F)C3)nc2s1 39353682 DXRZWWCUQUBFOU-JOCHJYFZSA-N 450.539 4.095 0 50 JIAA CC(C)(C)OC(=O)NCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCCN2CCCC2)cc1 877854616 CFAYNRXNFDKQHQ-XMMPIXPASA-N 480.609 4.252 0 50 JIAA Cc1cc(C)n2ncc(-c3noc(-c4cccc(NC(=O)[C@@H]5Cc6ccccc6O5)c4)n3)c2n1 904376890 BUXYTXPUZKELCP-NRFANRHFSA-N 452.474 4.005 0 50 JIAA COc1cccc(CN(C)c2nnc(-c3ccco3)n2CCc2ccc(OCC(F)(F)F)nc2)n1 2325842794 IPVAAQQPWZRFCR-UHFFFAOYSA-N 488.470 4.157 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 647761 KEXAICGGCKUBEB-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@H]2CCOC(C)(C)C2)c(CCc2ccccc2)n1Cc1ccncc1 11912951 POGWDRJROHWRSD-QHCPKHFHSA-N 459.590 4.073 0 50 JIAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc3ccccc13)CC2 14540447 OFPZGRQGAUIIGQ-UHFFFAOYSA-N 487.600 4.294 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1cccc(C(F)(F)F)c1)CC2 14755338 DPMYDFQZQXJYOP-FQEVSTJZSA-N 456.512 4.358 0 50 JIAA CCN1CCN(C(=O)c2ccc(N3CCC(NCc4cc5ccccc5s4)CC3)cc2)CC1 15003981 HAXCXPGNEZYSTR-UHFFFAOYSA-N 462.663 4.438 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NCc1cccc(OC(F)(F)F)c1)CC3 20326828 LSWRLLYNDSDYEI-QGZVFWFLSA-N 486.519 4.447 0 50 JIAA O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758840 OYCWLGCPVLEDLD-QFIPXVFZSA-N 482.943 4.438 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)C2)cc1 229602504 MNRCPEADUVQOEP-WNCULLNHSA-N 490.625 4.270 0 50 JIAA COc1cc(NC(=O)CN2CCC[C@H]2[C@H]2CCCN2Cc2ccccc2)c(OC)cc1Cl 247830125 HEAOYAYVMKWMSK-YADHBBJMSA-N 458.002 4.425 0 50 JIAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2N2CCOCC2)cc1Cl 248160000 NUMXBSRZIHGPDJ-HHLQZUTDSA-N 491.975 4.049 0 50 JIAA C[C@@H]1CC[C@@H](Cc2nc(-c3ccc(CN4CCCC4)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)OC1 1875348905 GXRVCLWPNWAHIR-YKSBVNFPSA-N 494.661 4.291 0 50 JIAA CCS(=O)(=O)c1cccc(CC(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1875362242 XNQUYFUYDZDYFR-HSZRJFAPSA-N 464.578 4.033 0 50 JIAA CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3N=c3ccn(C)[nH]3)c2)cc1 1875380838 BUSQBVBGFKGUDA-UHFFFAOYSA-N 491.573 4.037 0 50 JIAA Cc1ccc(NC(=O)[C@H]2CCc3ccccc3N2S(=O)(=O)c2c(C)nn(CC3CC3)c2C)cc1 2325830035 YRWDHSYQIMDLTI-XMMPIXPASA-N 478.618 4.367 0 50 JIAA COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 958978 KUZCTWPLUAGHOY-RUZDIDTESA-N 482.544 4.497 0 50 JIAA Cc1cc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)ccc1Br 1116521 LPJHHOMSUVEJHO-UHFFFAOYSA-N 465.291 4.181 0 50 JIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(NC(C)=O)c2)C(Cl)(Cl)Cl)cc1 1232184 LTWBRJXGZAWIMX-KRWDZBQOSA-N 489.812 4.066 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccccc1 2732963 WNEDYCFARSSFRV-LVXARBLLSA-N 476.621 4.109 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccn2-c2nnc(N3CCCCC3)s2)CC1 8602687 IAEPGVQRZUYKEV-UHFFFAOYSA-N 471.030 4.243 0 50 JIAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)C1 11787640 LMMCRVUZYNDMPN-BTYSJIOQSA-N 474.601 4.224 0 50 JIAA COc1ccc(C(=O)CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCC2=CCCCC2)cc1 11838683 VONIBPFPSXIUHX-QHCPKHFHSA-N 452.595 4.294 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CCC(=O)N2)c(F)c1 12136053 INEKPUBHCULPAA-SANMLTNESA-N 488.003 4.116 0 50 JIAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 12381058 XVUHOGNZFLRHAE-SGEFVQMOSA-N 492.912 4.094 0 50 JIAA COc1ccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCc2ccccc2)cc1 12454584 TVODJAWZYBRBLZ-LJQANCHMSA-N 466.607 4.390 0 50 JIAA COc1ccccc1C(=O)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14536142 OTBAACZKUNSMAA-UHFFFAOYSA-N 489.591 4.347 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccoc3)cnc21 14746395 KBQWYTLHCYHYOL-UHFFFAOYSA-N 476.533 4.246 0 50 JIAA C[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c2C(N)=O)C1 20568954 CSDHHORZEVUFLW-AWEZNQCLSA-N 495.476 4.035 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101889859 NQCXSVMYRLXMGK-QYQUALKTSA-N 488.584 4.080 0 50 JIAA O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1 245255174 FXSIPIBKXVOZHF-JSVZATNISA-N 476.558 4.272 0 50 JIAA COc1cc2c(cc1OC)CN(C(=O)C[C@H](c1cccc3ccccc13)n1cccc1)[C@H](C(N)=O)C2 263585845 NEQDRRWRDDBTKO-RPBOFIJWSA-N 483.568 4.077 0 50 JIAA biogenic CN(Cc1cccc(C(N)=O)c1)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 918063315 QZFZJOOGKBIJDJ-UHFFFAOYSA-N 453.546 4.039 0 50 JIAA COc1cc(CN[C@@H]2Cc3ccccc3NC2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 2325872775 MNZWJDSRILHASJ-OAQYLSRUSA-N 499.489 4.385 0 50 JIAA CCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2cccc3ccccc23)CCCCC1 869177 QPKRYNJYPFWAGG-UHFFFAOYSA-N 450.543 4.103 0 50 JIAA CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1ccc(O)c(OCC)c1 1066716 RZMKWLPEQOANJI-UHFFFAOYSA-N 455.482 4.428 0 50 JIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 1152133 UUTTZBZYVKAZTB-OAHLLOKOSA-N 450.750 4.247 0 50 JIAA O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 2586495 UDVRBOXGDHJKRB-UHFFFAOYSA-N 474.633 4.257 0 50 JIAA CCCC[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2817928 SGHCGSHLIOCPCC-SFHVURJKSA-N 458.308 4.030 0 50 JIAA O=C(COc1ccccc1Cl)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 2843606 XYSVNXJHCVIIRO-UHFFFAOYSA-N 477.995 4.266 0 50 JIAA COc1cccc(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccccc2)c1 2852790 XSBZFEQMIUYEHS-UHFFFAOYSA-N 493.354 4.431 0 50 JIAA COc1ccc(CCn2c(C)cc(=O)c(C(=O)N[C@H](C)c3ccco3)c2C2CC2)cc1OC 11910084 HAYJWABRRFBECX-QGZVFWFLSA-N 450.535 4.378 0 50 JIAA O=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC(N2CCC[C@H](CO)C2)CC1 12054308 MQWAABLTBTVDSX-NRFANRHFSA-N 459.590 4.164 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(C/C(C)=C/c1ccccc1)CC2 12203850 CMRPHONCGQJQEM-HMMYKYKNSA-N 477.630 4.152 0 50 JIAA CN(Cc1cccc(OCCNC(=O)[C@@H]2CCCCCN2C)c1)Cc1cccc2cccnc12 12283556 PXXLZIHZSLQOSN-SANMLTNESA-N 460.622 4.236 0 50 JIAA O=C(NCC1(c2ccccc2)CCCC1)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 12456445 CEYXOIHXLNRNCM-UHFFFAOYSA-N 469.585 4.031 0 50 JIAA Cc1c(CNC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cnn1C 12468360 FYPSNNHDWCJWJD-IAGOWNOFSA-N 497.319 4.278 0 50 JIAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(C1Cc3ccccc3C1)CC2 14531537 RKJGHZIJYPKJJH-UHFFFAOYSA-N 483.612 4.252 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N(C)[C@@H](C)c3nc(C)cs3)c21 15004340 KVZUCRQFXZLDKR-INIZCTEOSA-N 492.605 4.301 0 50 JIAA O=C1N[C@](NCc2ccccc2Cl)(C(F)(F)F)C(=O)N1c1ccc(OC(F)(F)F)cc1 19848508 QEZJTTMCBWOHDM-INIZCTEOSA-N 467.753 4.343 0 50 JIAA CCCc1ccc(S(=O)(=O)N2C[C@@H](C)N(S(=O)(=O)c3ccc(CCC)cc3)C[C@@H]2C)cc1 20562551 IJUCHNGOZJCDNB-BGYRXZFFSA-N 478.680 4.064 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101132098 ZOFVMAZYNVBZSV-ZWOKBUDYSA-N 462.999 4.157 0 50 JIAA O=S(=O)(Nc1cnn(Cc2ncc(C(F)(F)F)cc2Cl)c1)c1ccccc1Cl 263639951 PPDVBYLFAFTLCT-UHFFFAOYSA-N 451.257 4.453 0 50 JIAA CCS(=O)(=O)Nc1cccc(C(=O)N[C@@H]2CCCN(c3ccc(Cl)c(Cl)c3)C2)c1 1875310581 VBDPOLMPDIFQTM-MRXNPFEDSA-N 456.395 4.154 0 50 JIAA CC[C@@H](NC(=O)OC(C)(C)C)c1noc(-c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)n1 1875352365 CRZTURPLNPFYRB-QGZVFWFLSA-N 463.494 4.117 0 50 JIAA CN(C)c1noc(C2CCN(C(=O)c3ccc4c(ccn4CCCNC(=O)OC(C)(C)C)c3)CC2)n1 1875357808 XSZDFAAXYBHOED-UHFFFAOYSA-N 496.612 4.025 0 50 JIAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2nc(Cc3ccno3)no2)c1 2325849925 GAUXADQZZUKJLV-UHFFFAOYSA-N 450.398 4.135 0 50 JIAA CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc2ccccc2c1 1116984 JKWGCSTYJLEODA-UHFFFAOYSA-N 494.354 4.094 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Cl)cc2Cl)cc1 1164176 NKMKONQWIINOLS-UHFFFAOYSA-N 478.401 4.204 0 50 JIAA COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccccc2)cc1Cl 2985380 WAFHNOZSLSYWDU-UHFFFAOYSA-N 453.004 4.341 0 50 JIAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCC(C(N)=O)CC2)C1 8387242 FCFYREQYWSULKU-OAHLLOKOSA-N 457.596 4.082 0 50 JIAA CC[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 8593791 MGFIWEUPFYDCGN-NRFANRHFSA-N 463.969 4.162 0 50 JIAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C2CCN(Cc3ccccn3)CC2)C1 11820913 ISZSBZITNVMXOD-MHZLTWQESA-N 451.611 4.160 0 50 JIAA CCC[C@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12150496 KWYJANOWDKSMFL-WIOPSUGQSA-N 494.602 4.492 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccccc1 12382019 GUQNTRHTNFWUHX-UHFFFAOYSA-N 453.004 4.341 0 50 JIAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 12382619 KNAMOYHTVYRDNB-UHFFFAOYSA-N 465.575 4.043 0 50 JIAA CC(C)OCCCN[C@H]1CCc2c(sc3ncn(CCc4c[nH]c5ccccc45)c(=O)c23)C1 15007708 PPHLGFZEPNOKTF-IBGZPJMESA-N 464.635 4.444 0 50 JIAA CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 15723422 CNQLAFCXVLHKRT-UHFFFAOYSA-N 450.988 4.383 0 50 JIAA COc1ccc(-c2noc([C@@H](NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)C(C)C)n2)cc1 227156480 MUXGVTXBIJYWMI-QFIPXVFZSA-N 476.489 4.299 0 50 JIAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1Cc2ccccc2C[C@H]1c1ccccc1 1875305481 SOEGDHRIVAJUFA-PKTZIBPZSA-N 495.670 4.108 0 50 JIAA COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3 634705 GQPLDBPXJFSRBE-UHFFFAOYSA-N 465.394 4.354 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 652335 VGIOPJQBFYWQLX-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c1 847747 YXEDRYYKDORTDP-UHFFFAOYSA-N 451.548 4.222 0 50 JIAA COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 1197756 MCQYNLZGXCNSQT-UHFFFAOYSA-N 462.531 4.308 0 50 JIAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@H](C(C)C)OC3 1247465 FQZKIBYIBOJLNI-GOSISDBHSA-N 472.632 4.453 0 50 JIAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1441263 XIBZXEOFIUMDCJ-FTJBHMTQSA-N 475.541 4.372 0 50 JIAA O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 3877261 ILIPUQQRJQHCIC-UHFFFAOYSA-N 454.865 4.147 0 50 JIAA O=C(NCc1ccccn1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 6125596 JHURNWBTZIBKRM-UHFFFAOYSA-N 457.555 4.407 0 50 JIAA CC(C)Cn1c(CNC(=O)c2cccc(N3CCCC3=O)c2)nnc1SCc1ccccc1F 12213576 BZTKFLIPALNJLX-UHFFFAOYSA-N 481.597 4.422 0 50 JIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3c(C)nn(C)c3Cl)CC2)n(C)n1 12244086 LRMGKJYUESHAKE-QHCPKHFHSA-N 483.060 4.019 0 50 JIAA CCOc1ccccc1CNc1cc(C(=O)N(C)[C@@H](C)c2ccccn2)cc(S(=O)(=O)N(C)C)c1 14754206 UVGIOPBSLHPPKY-IBGZPJMESA-N 496.633 4.176 0 50 JIAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)[C@H](C)Oc3cccc(Cl)c3)O2)CC1 14994031 KLLXPUWAWIYIQW-WMZHIEFXSA-N 473.013 4.446 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N(C)C[C@H]3Cc4ccccc4O3)cc(NC(C)=O)c2n1C 19851328 VYHYBMQQWWMXAA-HXUWFJFHSA-N 484.556 4.283 0 50 JIAA CCn1ncc(Cl)c1CN(C)C(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21 20614274 PHWDNKPWIPKFML-UHFFFAOYSA-N 454.884 4.164 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)NCCc2cnn(-c3ccccc3)c2)Cc2ccccc2O1 39510345 PJOSWLNJDLUXEB-MUUNZHRXSA-N 482.584 4.176 0 50 JIAA CC(C)[C@@H](NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)c1nc2ccccc2[nH]1 206246451 SXSNGSDVRZLMBS-ZUOKHONESA-N 495.381 4.068 0 50 JIAA C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC1 1875255268 BZPSWQNSNWBGTQ-IBGZPJMESA-N 498.612 4.352 0 50 JIAA Cc1nnnn1-c1cc(NC(=O)N[C@@H](c2ccc3c(c2)OCCO3)c2ccccc2Cl)ccc1F 1875325888 WRGRPUOESKAGMF-QHCPKHFHSA-N 494.914 4.446 0 50 JIAA CCc1nnc(N(C)Cc2ccc(OC(F)F)c(OC)c2)n1Cc1ccc(-n2ccnc2)c(F)c1 1875333311 NWMLSGPELYYRKC-UHFFFAOYSA-N 486.498 4.460 0 50 JIAA COc1ccc(Cl)c(NC(=S)N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 2325852906 XUTZAFDGRQVPTC-UHFFFAOYSA-N 468.804 4.266 0 50 JIAA CCc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1059987 MWZFEVYCEJGCBM-UHFFFAOYSA-N 466.559 4.178 0 50 JIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c1 1803310 ODNKZRFKCAOQIS-LBPRGKRZSA-N 485.587 4.120 0 50 JIAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cccc(N4CCCC4=O)c2)CC3)cc1 14983882 DBZUHKHMNAMXQN-JOCHJYFZSA-N 463.603 4.416 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3ccsc3)CC2)N(C)C(=O)c2cccnc2)c1 14988400 OYKNLYWIZQPPAI-RUZDIDTESA-N 477.630 4.316 0 50 JIAA CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC 27645406 FIXJQRIEAIDXEN-BAHQTFTQSA-N 453.645 4.400 0 50 JIAA in-vitro COc1ccccc1[C@@H]1CN(CC(=O)NCC2(c3ccccc3)CCOCC2)Cc2ccccc2O1 39490052 KSWLLIYHGHUUHD-NDEPHWFRSA-N 486.612 4.496 0 50 JIAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 101727191 WJIBTSVQFRQWPY-YPAWHYETSA-N 450.441 4.335 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 137719039 LMTGYTVVQHRCGZ-BHDDXSALSA-N 495.329 4.214 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 227082324 MJBFFHCYSNXBKC-KXXRBXEXSA-N 476.747 4.078 0 50 JIAA CN(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471005 JZDQPFMNHKCXQS-AQWTWLKTSA-N 485.584 4.070 0 50 JIAA CCOc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 658308 WTHJDBSARASEMR-UHFFFAOYSA-N 450.866 4.162 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 658945 HRANEFFOEXETSG-UHFFFAOYSA-N 472.950 4.345 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(Cl)cc2)cc1OC 1057713 PQDKUSMBALHVEJ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 1147489 AXZSJHMUJXRINY-UHFFFAOYSA-N 466.559 4.232 0 50 JIAA Cc1nn(Cc2cccc(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C(N)=O)c2)c(C)c1Cl 2747107 ZRDSCLRTXPJQER-UHFFFAOYSA-N 488.997 4.488 0 50 JIAA Cc1ccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2872384 NIIZFQJJAYNODI-UHFFFAOYSA-N 472.607 4.379 0 50 JIAA COc1ccccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2979389 GUJRPELFYRFFBM-UHFFFAOYSA-N 491.034 4.452 0 50 JIAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)CC2)cc1 4122869 YKNDVFPWZCPYNY-UHFFFAOYSA-N 472.614 4.013 0 50 JIAA aggregator Fc1ccc(N2CCN(Cc3ccc4c(c3)CN(Cc3ccc5c(c3)OCO5)CCO4)CC2)cc1 11786271 FUZKLIBDTOAGFE-UHFFFAOYSA-N 475.564 4.271 0 50 JIAA Cc1ccccc1Cc1c(C(=O)NCCc2ccc(O)cc2)c(=O)cc(C)n1Cc1ccccn1 11787240 CHBRUHSNQHJJPZ-UHFFFAOYSA-N 467.569 4.177 0 50 JIAA COc1ccc(OC)c(C(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1 11814619 FKGOFXNIPPWQQM-MRXNPFEDSA-N 471.966 4.270 0 50 JIAA COc1cccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@H]2CCCO2)c1OC 11840614 HHTKNEPRSXMIDB-OAQYLSRUSA-N 463.578 4.448 0 50 JIAA CC1(C)C[C@@H](NC2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)CC2)CCO1 12150326 ZWFRWSCNFIQITL-NRFANRHFSA-N 451.567 4.184 0 50 JIAA Cc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)o1 14537790 QXVIELGLJNVOFZ-UHFFFAOYSA-N 472.589 4.415 0 50 JIAA COCc1c(C(=O)NCCc2ccccc2F)cnn1-c1nccc(-c2cc(C)sc2C)n1 14950602 FLCWMEGFFCMODX-UHFFFAOYSA-N 465.554 4.266 0 50 JIAA O=C1C[C@@H](c2ccccc2)CN1CC(=O)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 14993299 QIUUEZLNBVFMGU-UBLOZGCESA-N 457.618 4.029 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O 15072251 YMSLUXKPYOYUMC-XMMPIXPASA-N 486.616 4.129 0 50 JIAA CCCCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)OCC)C(Cl)(Cl)Cl)cc1 15746591 FYECSWWWZGWJLW-CQSZACIVSA-N 470.806 4.372 0 50 JIAA C[C@H]1CN(c2ccccc2)CCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 39393942 PDTIMKXQYIXIOC-CHJDUVSTSA-N 481.596 4.108 0 50 JIAA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Cl)cc1Cl 101876801 FMZMRFZFZRWONF-PRHGIARDSA-N 476.356 4.085 0 50 JIAA CCc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(OC)cc3)C4)CC2)c1 169758768 CCISOXCSNMWXNB-VWLOTQADSA-N 488.588 4.217 0 50 JIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239235929 WZQVHIKDPLXDME-JRWHFFEGSA-N 462.549 4.443 0 50 JIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3[C@@H]2C1=O 245254591 APKKJKFFSDBRPG-CMOCDZPBSA-N 479.374 4.317 0 50 JIAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@H]3[C@@H]2C1=O 245254787 BZLWMYVSAZFXPX-DXYMDAKLSA-N 452.913 4.346 0 50 JIAA COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@@H]1CCCc3c1[nH]c1ccc(Cl)cc31)C=C2 253411810 PDFUSVHWCGDLAM-OAQYLSRUSA-N 479.964 4.388 0 50 JIAA biogenic O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCCc3ccc(F)cc3)CC2)cc1 299758299 QXXLAZPARJZPBS-UHFFFAOYSA-N 475.564 4.286 0 50 JIAA COc1ccc(OC)c(-c2ccc(C(=O)O)c(N3CCN([C@@H]4CCc5ccccc5C4)CC3)n2)c1 299800463 WRSIRKMKEXTVFY-OAQYLSRUSA-N 473.573 4.144 0 50 JIAA COc1ccc(-c2noc([C@@H](NC(=O)COc3ccc(Br)cc3)C(C)C)n2)cc1 334163335 YYQLJIJJEDUOCC-IBGZPJMESA-N 460.328 4.400 0 50 JIAA O=C(CCCc1nc(O)c2ccccc2n1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 485696451 REKGVZNYLBIYHW-UHFFFAOYSA-N 452.470 4.097 0 50 JIAA CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1 1776111879 VSRWTMMOAYCONV-GOSISDBHSA-N 487.647 4.296 0 50 JIAA COc1ccc(CN(C)c2nnc(C)n2Cc2ccc(-n3ccnc3)c(F)c2)cc1OC(F)F 1875333445 VLAZJHZJMYLCGY-UHFFFAOYSA-N 472.471 4.206 0 50 JIAA O=C(N[C@H]1CCN(c2ccccc2Br)C1)[C@H]1CCCN(c2ncnc3sccc23)C1 1875339307 ZREUXCKJBWLISQ-HOTGVXAUSA-N 486.439 4.065 0 50 JIAA COc1ccccc1[C@H](CNC(=O)c1ccc(N2CCCC2)cc1)NC(=O)c1ccc(F)c(O)c1 2325875937 GMGJJUFZMBYHHR-QHCPKHFHSA-N 477.536 4.041 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cc(C)cc(C)c2)cc1OC 656092 KIHWVBIPMPJOPB-UHFFFAOYSA-N 494.613 4.101 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2314981 YHRHWFJFEGCXJM-JKALPCAWSA-N 473.381 4.105 0 50 JIAA O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1 8670596 ZRFQJYCHSMIZDK-UHFFFAOYSA-N 499.954 4.436 0 50 JIAA aggregator O=C1C[C@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 9046256 ZGKYPAUKBWJUSO-VWLOTQADSA-N 458.533 4.106 0 50 JIAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 12035483 UYNSSOVGRSIYEK-LJQANCHMSA-N 459.619 4.361 0 50 JIAA Cc1cc(C)n2nc(C(=O)N3CCC(Oc4cccc(CN(C)Cc5ccoc5)c4)CC3)cc2n1 12100350 LFWLEYGZICJYKZ-UHFFFAOYSA-N 473.577 4.255 0 50 JIAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCC[C@H]2c2cccnc2)c1=O 14999843 DLBZFVWEPSOQQZ-QHCPKHFHSA-N 452.599 4.043 0 50 JIAA COc1ccc(/C=C(/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1 16225686 AOXLHPJFSKAUID-KOEQRZSOSA-N 456.542 4.309 0 50 JIAA Cc1cc(=O)oc2cc(NC(=S)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc12 50114241 VGVVJQUXQPSQTE-UHFFFAOYSA-N 499.658 4.102 0 50 JIAA CCCN1C/C(=C\c2cccc(OC)c2OC)C2=NN(C(C)=O)[C@@H](c3cccc(OC)c3OC)[C@H]2C1 55028186 JXVSSKQLKDTEED-NLUBEEHJSA-N 493.604 4.406 0 50 JIAA CCOC(=O)C1=NO[C@@]2(C(C)=O)[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257355485 AXLCQADHHYRVGY-BGJGGGRTSA-N 471.594 4.384 0 50 JIAA CN1CCO[C@@H]([C@H](NC(=O)Nc2ccc(Oc3ccccc3C(N)=O)cc2)c2ccc(Cl)cc2)C1 1875325170 JBZIQYFKFDRPOB-DNQXCXABSA-N 494.979 4.425 0 50 JIAA CNC(=O)Cc1ccc(-c2noc(-c3cc(C4CC4)nc4c3cnn4Cc3ccc(C)o3)n2)cc1 2325762729 NOQAIIWUDLAWEC-UHFFFAOYSA-N 468.517 4.264 0 50 JIAA O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(Cl)cc1 715275 MPOGRKPPCWOLEN-UHFFFAOYSA-N 471.962 4.320 0 50 JIAA Clc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C2CCCCC2)c1 4197083 OFFNWZLBVFKPIV-UHFFFAOYSA-N 459.978 4.038 0 50 JIAA CCCCN(C)C(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN(C)Cc1nonc1C 11786962 CHTNEMPEQGUDFD-UHFFFAOYSA-N 480.565 4.043 0 50 JIAA CCc1nccn1CCC(=O)NCc1nc(-c2ccc(NC(=O)c3ccc(COC)o3)cc2)oc1C 11789533 PCVCTUIKRYLLEF-UHFFFAOYSA-N 491.548 4.107 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N[C@H](C)c3cnn(-c4ccccc4)c3)CCC(=O)N2)cc1 11840172 QPKKENPNIVFMKJ-BCHFMIIMSA-N 462.619 4.443 0 50 JIAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c(C)c1 12005442 STUZALTWQMCGLG-XMMPIXPASA-N 462.590 4.442 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 12380227 DVNFSTJDHQGNBB-XDHOZWIPSA-N 450.516 4.378 0 50 JIAA CCn1nc(C)c(CN2CCC3(CC2)C(=O)N(Cc2cccc(OC)c2)C(=O)N3CCC(C)C)c1C 14536110 RIBXZQJUEZHTHV-UHFFFAOYSA-N 495.668 4.374 0 50 JIAA COc1ccc(C(=O)NC[C@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)c(OC)c1 14976703 IEZSACNJGQYNAO-HSZRJFAPSA-N 452.595 4.080 0 50 JIAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NC[C@@H](c3cccnc3)N3CCOCC3)CC2)c1 19299903 YPNMUBDFIPYYMH-NDEPHWFRSA-N 491.680 4.232 0 50 JIAA Cc1cc(C(F)(F)F)nn1C[C@@H](C)CNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20617053 OYDYYBGVGGZBRV-QMMMGPOBSA-N 453.412 4.243 0 50 JIAA COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 23129094 MTSXHBVVRJOOHV-NRFANRHFSA-N 486.016 4.100 0 50 JIAA O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2c(F)cccc2C(=O)N1CCc1ccccn1 95552825 GRXUKFHZQDPFAI-OAQYLSRUSA-N 473.426 4.175 0 50 JIAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)C)cc3)N3CCOCC3)no2)cc1OC 1775975404 IFVNEOKTOZYFEX-QHCPKHFHSA-N 479.577 4.286 0 50 JIAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)N[C@H]1CCc2ccccc2NC1=O 2049513328 ACZMBLVOQDLQJN-NRFANRHFSA-N 454.482 4.441 0 50 JIAA Cc1ccc(OCc2cc(C(=O)N3CCCCNC(=O)C[C@H]4CCCCN4CCC3)oc2C)cc1 2100533296 JECLDJBDFZOOAN-XMMPIXPASA-N 481.637 4.462 0 50 JIAA CC(C)[C@H](CC1CCCCC1)C(=O)NS(=O)(=O)c1cc(Br)cc2c1OCC2 2325853291 KXUMERYQHVTIDB-KRWDZBQOSA-N 458.418 4.432 0 50 JIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1C 622487 AIGYUEMACHJVEF-UHFFFAOYSA-N 450.314 4.107 0 50 JIAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1C 1051363 OGRCUEJSZHOQNE-FQEVSTJZSA-N 479.602 4.027 0 50 JIAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 1057253 NJGWQVNUCGCGNJ-UHFFFAOYSA-N 468.575 4.232 0 50 JIAA CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccc(OC)c3)c2)c1 1059851 ZGXFJQKHQZGOJP-UHFFFAOYSA-N 482.558 4.197 0 50 JIAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)c(COc2ccc(Br)cc2)c1 1111594 HYXOIMLSDYDOTL-HXUWFJFHSA-N 491.407 4.393 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769622 DNALHVMATHPIEH-UHFFFAOYSA-N 497.527 4.371 0 50 JIAA O=C(CC1=CCCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12244191 AIFLJVHWQSKRIE-MHZLTWQESA-N 492.645 4.262 0 50 JIAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H](C)c2ccc3cc(OC)ccc3c2)c1=O 12281580 YPOZTIJTMVGGMC-IBGZPJMESA-N 483.568 4.299 0 50 JIAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3ccco3)CC2)c1 12513043 BJXQFCFOXWNFAZ-UHFFFAOYSA-N 467.639 4.436 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14538345 HHMCTMGKBSLAHU-OAQYLSRUSA-N 467.610 4.417 0 50 JIAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(CCCn5nc(C)cc5C)c(=O)c34)C2)c1 20781691 BYUFRRVQLYQHNA-FQEVSTJZSA-N 477.634 4.017 0 50 JIAA COc1ccc(OC)c(NC(=O)NCCCCCCNC(=O)Nc2cc(OC)ccc2OC)c1 25691886 BCAMSXCCWCETDB-UHFFFAOYSA-N 474.558 4.225 0 50 JIAA OCCOCCOCCOCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 116614724 SCTIZOCQZVDVRN-UHFFFAOYSA-N 480.601 4.054 0 50 JIAA NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)CC1 229365434 SFWDNUFWROHKSG-WSPXGNHISA-N 492.570 4.285 0 50 JIAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247746697 QHTKIEIVQINSJF-CZYKHXBRSA-N 489.325 4.440 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCN(Cc3ccccn3)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 299761567 KUOFYARQTBASJW-PMERELPUSA-N 482.628 4.065 0 50 JIAA C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 1875252100 YQQFMMGTYBYGGL-INIZCTEOSA-N 450.498 4.119 0 50 JIAA O=C(c1ccc2ccoc2c1)N1CC[C@H]([C@@H]2CCCN(C(=O)C(F)(F)c3cccnc3)C2)C1 1875360388 HDMMETRQRPRLLO-UXHICEINSA-N 453.489 4.321 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc(OC)c1OC 881701 AMPOTSCYSKPEEX-UHFFFAOYSA-N 478.530 4.351 0 50 JIAA CCOC(=O)c1cccc(COC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3)cc2)c1 2849794 LXKHIWBECJCORS-UHFFFAOYSA-N 452.528 4.335 0 50 JIAA COC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 2858585 AHPKNDZWPUTLLW-GOSISDBHSA-N 466.559 4.084 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC2(CC1)C[C@@H]2C(=O)Nc1ccc2c(c1)OCO2 11995460 PELOOHPJDAVFGW-HSZRJFAPSA-N 486.572 4.028 0 50 JIAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)Cc2nc(-c3ccccc3)cs2)c1=O 12099732 PMEHEYNFZQQEGO-UHFFFAOYSA-N 486.597 4.042 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCCC[C@@H]3CCN(C)C)c2C2CC2)n1 14956597 PDSQLZWOFKUEGB-HXUWFJFHSA-N 474.609 4.162 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CCCc3cccs3)CC2)[C@H]1OCCOC 14964558 LKIUXEWTEYHQQA-FTJBHMTQSA-N 484.662 4.244 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCCc1cccc(Cl)c1)CC3 14996167 CMYAUFTWUVJDEN-SFHVURJKSA-N 450.995 4.244 0 50 JIAA COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(CCc3cccs3)C2=S)cc1 15320196 RVOKAOHRJYWLAI-NRFANRHFSA-N 465.600 4.330 0 50 JIAA C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 34226709 INIPQDKLXQHEAJ-NCQSLMINSA-N 458.595 4.135 0 50 JIAA biogenic,in-vitro COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 169758349 AJKDFAXRTDKJLY-KRWDZBQOSA-N 454.284 4.038 0 50 JIAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(OC)c(OC)cc1OC 241930318 UHQDCYUMHQTXSJ-VWLOTQADSA-N 498.963 4.470 0 50 JIAA CC(C)Oc1ccc2c(c1)[C@H](NC(=O)c1nc(=NCc3ccco3)[nH]cc1Br)CCC2 1875351189 NSXCGVBVUMUIHX-HXUWFJFHSA-N 485.382 4.461 0 50 JIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)OCc4nnc(-c5ccc(Br)o5)o4)c3)cc21 1875352810 QCLMQUFJJUTGHE-UHFFFAOYSA-N 496.277 4.103 0 50 JIAA CNC(=O)c1cc(Oc2cccc(NCc3cc4c(c(-c5cnn(C)c5C)c3)OCO4)c2)ccn1 2325756259 LUVPZSKKEMCBKY-UHFFFAOYSA-N 471.517 4.283 0 50 JIAA Cc1sc(C(N)=O)cc1S(=O)(=O)N[C@H](c1cccc(F)c1)c1cccc(Br)c1 2325877669 WZCYXRWJZWUMAM-SFHVURJKSA-N 483.384 4.125 0 50 JIAA CSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2 683373 FDZSMADTOHEHOR-LJQANCHMSA-N 487.335 4.196 0 50 JIAA COc1cc2nc(SCC(=O)Nc3ccc(C)cc3)n(-c3ccccc3)c(=O)c2cc1OC 2841582 CBEKTNPROJIMFF-UHFFFAOYSA-N 461.543 4.442 0 50 JIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(OC)c3)[C@H](c3ccccc3)C2)cc1 9382167 NGJKNFJQVBYTQY-DEOSSOPVSA-N 463.559 4.448 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)[C@H](OC)c3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11982788 OSQKQCFAOARWJV-GJZUVCINSA-N 483.634 4.008 0 50 JIAA COCc1c(C(=O)NCCc2nc3ccccc3[nH]2)c(=O)cc(C)n1Cc1cccc2ccccc12 12242317 UYIIHDOADIUMLU-UHFFFAOYSA-N 480.568 4.353 0 50 JIAA Cc1ccccc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCc1c[nH]c3ccccc13)C2 14961506 JHFXOYWRPCSJID-KRWDZBQOSA-N 472.570 4.289 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N3CCC(N4CCCCC4)CC3)c2C)nc1-c1ccc(F)cc1 14990389 MLUUYIUQDDFQSK-UHFFFAOYSA-N 462.573 4.176 0 50 JIAA Cc1c(Cl)ccc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc(-c3ccccn3)nc12 20295466 OOKVNVGSGVCMNZ-UHFFFAOYSA-N 460.921 4.450 0 50 JIAA O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2 20730031 XZYAZKFQCIFSJF-UHFFFAOYSA-N 491.588 4.199 0 50 JIAA O=C(Cc1ccccc1Br)N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169760394 DWKGZKIIAQWXDM-QGZVFWFLSA-N 459.775 4.430 0 50 JIAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 225500240 KJFGKTCUZBLYNB-DEOSSOPVSA-N 465.956 4.295 0 50 JIAA Cc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 225517424 UWXJUDZZTMWAHJ-HSZRJFAPSA-N 487.578 4.046 0 50 JIAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cncnc5)cc(Cl)c4O3)cc2)n1 299782508 VTVIUFDPTWNXJB-QFIPXVFZSA-N 459.937 4.333 0 50 JIAA Nc1nc(COC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)nc(Nc2ccc(F)cc2)n1 762230069 MOEDPUMYABNZTH-NRFANRHFSA-N 485.475 4.148 0 50 JIAA C[C@H](c1nc(-c2ccccc2)no1)N1CCN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC1 1875255269 BZPSWQNSNWBGTQ-LJQANCHMSA-N 498.612 4.352 0 50 JIAA COc1ccc(C(=O)Oc2cc(C)cc(OC(=O)c3ccc(OC)c(OC)c3)c2)cc1OC 624218 CKHNYRUVCBSZTP-UHFFFAOYSA-N 452.459 4.468 0 50 JIAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1cccs1 707213 OPWAPIDSDWJMST-LJJBLSSYSA-N 490.606 4.022 0 50 JIAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(Br)cc1 1057442 NSLDUZJSBICACF-UHFFFAOYSA-N 481.412 4.386 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)cc(C)c2)cc1 1203066 MWRFZNMEUXQHGO-UHFFFAOYSA-N 452.576 4.184 0 50 JIAA Cc1cc(I)ccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 2881668 MFYSMSDPXGUVSV-GFCCVEGCSA-N 492.766 4.046 0 50 JIAA O=C(Nc1ccc2nccnc2c1)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1Cc2ccccc2C1 12079638 OIHBZMNLAFIWLR-RDGATRHJSA-N 467.598 4.366 0 50 JIAA CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 12135798 JQFYOCSHWCGZHP-HSZRJFAPSA-N 478.589 4.224 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4ccc(F)cc4)C3)CCC(=O)N2)cc1OC 12150716 PHBOIDCNHWWBMJ-LYZGTLIUSA-N 498.595 4.132 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccccc3Cl)cnc21 14531120 DEDKABMIRZCVGA-HNNXBMFYSA-N 456.930 4.083 0 50 JIAA CC(C)Cn1nc(C(=O)N(C)C)c2c1CC[C@@H](N1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2 14747567 DFDMUHDEDSQYKD-HXUWFJFHSA-N 492.586 4.101 0 50 JIAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 14994081 QVYDRBBDUPLDCV-OAQYLSRUSA-N 470.516 4.103 0 50 JIAA CC(C)Cn1cc(C(=O)NCc2nc3ccccc3s2)c(=O)c(C(=O)N2CCCCCC2)c1 20271169 GUNBTSJHGLLAKK-UHFFFAOYSA-N 466.607 4.060 0 50 JIAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2 20914638 PASQWJBVSAROBS-FQEVSTJZSA-N 461.488 4.075 0 50 JIAA COc1ccccc1OCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1 20994567 PHUIXMWLPNXGLG-SANMLTNESA-N 490.648 4.098 0 50 JIAA CC(C)[C@@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2n1C(C)C 334162227 QGHSJCWSZQBIHJ-HXUWFJFHSA-N 482.386 4.483 0 50 JIAA Cc1cc(CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)ccc1-c1ccccc1 1875340863 VWRPFOUAUMVMFC-QHCPKHFHSA-N 464.587 4.049 0 50 JIAA CC(C)c1ccc(-c2n[nH]c(=NC(=O)N(C)Cc3cccc(N4C[C@@H](C)CS4(=O)=O)c3)s2)cc1 1875354163 BSUFBYKQNMEMQZ-QGZVFWFLSA-N 499.662 4.200 0 50 JIAA CN1CCC(N(C)S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)CC1 1875391252 ZQFZYZRXDLNAHJ-UHFFFAOYSA-N 479.528 4.107 0 50 JIAA O=C(NCCCN1c2ccccc2Sc2ccccc21)c1cccc(-n2nc(O)ccc2=O)c1 2325727912 NMOUCSXTPAHICE-UHFFFAOYSA-N 470.554 4.361 0 50 JIAA Cc1ccc(Oc2ccc(C(=O)N3CCC[C@@](O)(c4cn(CC5CC(F)(F)C5)nn4)CC3)nc2)cc1 2325852495 IAMPPJAHBOTXHX-VWLOTQADSA-N 497.546 4.333 0 50 JIAA C[C@@H]1COCCN1c1ccc(NC(=O)NCCc2ccc(CN3CCCC3=O)cc2)cc1Cl 2325879456 WEDJNUCZEREVEW-GOSISDBHSA-N 471.001 4.052 0 50 JIAA O=C(C[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccccc1 1068028 XBXXXPVKAZAFPV-FQEVSTJZSA-N 477.904 4.435 0 50 JIAA COc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 1131978 HXEUXFXCXGCSHB-KRWDZBQOSA-N 470.547 4.289 0 50 JIAA Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 1132216 VUQBEJPSMGRVMH-UHFFFAOYSA-N 481.965 4.228 0 50 JIAA COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1 1170201 HIJHPOQSVPWBCV-DEDYPNTBSA-N 489.480 4.285 0 50 JIAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1c(Cl)c(C)nn1C 2779881 PXWOYKGUEJZEQZ-UHFFFAOYSA-N 462.984 4.332 0 50 JIAA COCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2C1=O 2825769 VQEYFDPUJGCGME-UHFFFAOYSA-N 457.482 4.026 0 50 JIAA Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2841152 KDKWXBVFEVDMQZ-AWEZNQCLSA-N 473.396 4.352 0 50 JIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCN2CCC[C@@H]2C1 4124197 KYJVEVYPMJPTRN-OAHLLOKOSA-N 494.315 4.098 0 50 JIAA CCCC(=O)N[C@@H](Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(Cl)(Cl)Cl 6471586 PTHCJONXKAGTBR-INIZCTEOSA-N 473.806 4.434 0 50 JIAA Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c(C)c1 9329296 FWSPQAFPUCZDKO-QHCPKHFHSA-N 485.584 4.299 0 50 JIAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 11789722 PTAVHJLKMZMXQO-LJQANCHMSA-N 495.583 4.012 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)CC(=O)N(C2CCCC2)C1=O 11881783 VVSBITJHLAVKKB-IAPPQJPRSA-N 494.657 4.358 0 50 JIAA COc1ccc(OC)c(CC(=O)N2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)c1 11910121 VZMGWMKYTUTSIW-IBGZPJMESA-N 478.618 4.438 0 50 JIAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c1=O 14990964 WKVQULRBRLQFFD-HXUWFJFHSA-N 465.472 4.120 0 50 JIAA O=S1(=O)CC[C@@H](CNCc2cc3cc4c(cc3nc2OCc2ccccc2Cl)CCC4)C1 15008629 IGBSUSLFAVDGCE-KRWDZBQOSA-N 471.022 4.480 0 50 JIAA O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1 15768277 QRALWESROIHAHN-CIPTZOQDSA-N 493.357 4.032 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 17950703 RFOHBWLXJKQNSB-AFFVTSBVSA-N 489.934 4.019 0 50 JIAA Cc1oc(-c2ccc(Cl)cc2)nc1Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O 263617227 MTZHKNZORWSUDX-UHFFFAOYSA-N 464.884 4.460 0 50 JIAA CC(C)CC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)C1 299772288 VLGZRCJKBFXATP-PPHZAIPVSA-N 470.585 4.009 0 50 JIAA O=C(CCc1nc(-c2ccsc2)no1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1 479072647 VJWZRBPTRJNJFD-UHFFFAOYSA-N 454.533 4.170 0 50 JIAA CC(C)(C)OC(=O)NC(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 498051019 CEJFKLOBDFKOGG-FQEVSTJZSA-N 454.523 4.282 0 50 JIAA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(Cl)cc2c(C)cc(=O)oc12 1848443304 FGTDILILHCIAHO-QGZVFWFLSA-N 479.916 4.417 0 50 JIAA CCc1cccc2c(C3CCN([C@H](C)C(=O)NCCc4ccc5c(c4)OCCO5)CC3)c[nH]c12 1875303753 LVNHJFUWLSXALN-LJQANCHMSA-N 461.606 4.428 0 50 JIAA CCOc1cc(CN[C@H]2CCCN(c3ccccc3)C2)cc(Br)c1OCC(=O)N(C)C 1875316630 CZLYSOPKCQZVRM-IBGZPJMESA-N 490.442 4.073 0 50 JIAA CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCN(C[C@@H](C)O)[C@H](CC)C2)cc1 1875325363 MKVHHLAOVSMZRE-FLXJNCTGSA-N 486.660 4.478 0 50 JIAA CN(C(=O)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)c1ccc(F)cc1 1875389168 FCNPZOGJHKVYEL-INIZCTEOSA-N 460.435 4.121 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1 2356162062 VWWBXXMBWJNEFC-HSZRJFAPSA-N 460.578 4.113 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1CCC2 944145 XELBPADOCCSZMD-UHFFFAOYSA-N 484.368 4.454 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(Cc3cccc(C)c3)s2)c1 1162641 HZRTVGKKIQCQNO-UHFFFAOYSA-N 479.027 4.374 0 50 JIAA O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 2720634 OGYKHVNLTNLWAT-UHFFFAOYSA-N 470.510 4.327 0 50 JIAA aggregator O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)C2)c1ccco1 11814067 BTXSADNDYKDLGT-SFHVURJKSA-N 463.559 4.215 0 50 JIAA COc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3nc(SCc4ccccn4)ncc3C)C2)c1 11910120 VZMGWMKYTUTSIW-LJQANCHMSA-N 478.618 4.438 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCCC[C@H]2c2cccnc2)c1 11910876 XKLQWURRSWRJBL-DEOSSOPVSA-N 458.562 4.122 0 50 JIAA CO[C@H](c1ccc2c(c1)CN(C(=O)Cn1nc(C)c3ccccc3c1=O)CCO2)C1CCCCC1 12047458 NVIUODVFLFNWLP-MHZLTWQESA-N 475.589 4.394 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@@H](C)Cc3cccnc3)CC2)cc1 12149848 OOBHRYMZERDEKG-QHCPKHFHSA-N 486.660 4.181 0 50 JIAA Cc1cccc(CN2CCN(C(=O)c3cn(C4CCCC4)cc(C(=O)NCCC(C)C)c3=O)CC2)c1 14955902 POZNJDOYQBXIJA-UHFFFAOYSA-N 492.664 4.006 0 50 JIAA Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 72139204 MKGCERFCWQEVIU-UHFFFAOYSA-N 468.911 4.412 0 50 JIAA O=C(Cc1ccccc1)NCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 91296986 UBFAZPXACZPNQB-XMMPIXPASA-N 490.581 4.028 0 50 JIAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169774483 PUVJMGNVDMYWGQ-MHECFPHRSA-N 476.552 4.023 0 50 JIAA CC[C@H](C)NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1Cc1cccc(OC)c1 225541104 VDECMIIXZYMVNV-KRWDZBQOSA-N 476.602 4.455 0 50 JIAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 257347716 RFZCMKPXTUDQSE-YHYDZGBJSA-N 480.642 4.328 0 50 JIAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 263639708 FGTOVIAQDGOZHK-UHFFFAOYSA-N 476.286 4.467 0 50 JIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cccc(OCC(N)=O)c3)C2=C1O 888089125 JRIAIWJXCIYFEC-VWLOTQADSA-N 486.572 4.401 0 50 JIAA O=S(=O)(Nc1ccccc1CN=c1cc(C(F)(F)F)[nH]c(-c2ccncc2)n1)c1ccccc1 1875327351 WICGJPNCNNGFAS-UHFFFAOYSA-N 485.491 4.392 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1cc(C)cc(C)c1 1064612 JSQPAVNNQOIBPR-UHFFFAOYSA-N 482.558 4.183 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccc(F)cc2)cc1 1111087 LSLRMZKVWVPHIQ-UHFFFAOYSA-N 488.537 4.076 0 50 JIAA COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC 1126557 OUEFYUOANHZFNI-LJQANCHMSA-N 460.328 4.041 0 50 JIAA Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ccn(Cc2c(Cl)cccc2Cl)n1 2804649 YHVRJQVIRFVHKH-UHFFFAOYSA-N 450.298 4.247 0 50 JIAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 12127954 JEKGODXTYTXQRU-UHFFFAOYSA-N 478.062 4.155 0 50 JIAA COc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1F 12218074 XSKIORDHYDNEGI-DEOSSOPVSA-N 492.595 4.112 0 50 JIAA CC(C)C[C@@]1(C2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2cccs2)C1=O 12281348 GRYSYPZSUCVWNZ-SANMLTNESA-N 483.634 4.268 0 50 JIAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2-c1ccccc1 12417759 NZHVOKJCHCCVAJ-UHFFFAOYSA-N 495.457 4.279 0 50 JIAA O=C1N[C@H](c2c(F)cccc2Cl)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 13564464 JDMIFKVQXNVENT-CKEIUWERSA-N 451.203 4.236 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)c(OC)c1 14998014 DRNFGFFCNHNADX-UHFFFAOYSA-N 479.537 4.041 0 50 JIAA CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 18136600 HZBMOFYJAQOABL-DEOSSOPVSA-N 453.558 4.239 0 50 JIAA O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 20350842 JPRIWFNSYONHSD-XMMPIXPASA-N 450.966 4.133 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1=O 20999183 LSTRGGWFOACRHH-UHFFFAOYSA-N 492.664 4.150 0 50 JIAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1 110496321 AXMSAWKRPLZNDI-SWYICZROSA-N 470.591 4.197 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 137649238 MDYJMTVBUCUDLE-ISJGIBHGSA-N 458.514 4.372 0 50 JIAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccco4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)sc(C)c1C 229968922 QAFGMPZFOYDIMG-IPMKNSEASA-N 486.933 4.449 0 50 JIAA COc1ccc(OC)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2)[C@@H]3O)c1 299767043 BFUOCVYDCLLWFN-SXOMAYOGSA-N 472.585 4.083 0 50 JIAA COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1 1875309273 DAUHXMHLKYMDNE-CPJSRVTESA-N 470.569 4.174 0 50 JIAA Cc1cc(C)n(CCc2nc(-c3cccc(NC(C)(C)C)n3)nn2C[C@H]2COc3ccccc3O2)n1 1875349038 KUIXZTXZUFPPJN-FQEVSTJZSA-N 487.608 4.447 0 50 JIAA Cc1cccc(-c2cccc(C(=O)N3CCC(O)(c4cn(Cc5nc6ccccc6[nH]5)nn4)CC3)c2)c1 2325852657 NWIIDZMTPJJAAS-UHFFFAOYSA-N 492.583 4.302 0 50 JIAA Cc1cn(-c2cccc(NC(=O)c3cccc(S(=O)(=O)N[C@@H](C)c4ccccc4)c3)c2)c(O)n1 2325862205 MXYFGFZATKTQDI-SFHVURJKSA-N 476.558 4.178 0 50 JIAA CCOc1ccc(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(Br)cc12 1067946 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O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCCC1)c1ccccc1 15837252 FNBJEISBQKJBQJ-RUZDIDTESA-N 455.558 4.293 0 50 JIAA CCn1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C(=O)NCCOC)n1 20215270 CKZJUATXRKYVHZ-UHFFFAOYSA-N 457.534 4.055 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Cl)cc4Cl)CC3)C2=O)cc1 22785496 MYHYPMYNKTZYJF-QFIPXVFZSA-N 476.404 4.232 0 50 JIAA O=C(c1ccncc1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55326650 ZQKCFHSVVIEAQA-XMMPIXPASA-N 488.607 4.474 0 50 JIAA COc1ccc([C@@H]2CCCN2C(=O)Nc2cccc(S(=O)(=O)C3CCOCC3)c2)cc1F 1875328025 VBQOAXMCVZURMG-NRFANRHFSA-N 462.543 4.156 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 1152257 LTYMBGQQACPAJN-UHFFFAOYSA-N 497.392 4.059 0 50 JIAA COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 2853945 OBGQQPRAPHOQAP-UHFFFAOYSA-N 453.351 4.440 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2979211 VMAOXLAEMZWEOE-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CSc3nc4ccccc4o3)[C@@H]2C(C)C)cc1 9427201 NBDCKYLYCPCAON-HTAPYJJXSA-N 473.620 4.132 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2csc(C)n2)c2c(c1)ncn2Cc1ccc(F)cc1 12098758 XJEWKDUFVKIZJK-AWEZNQCLSA-N 481.553 4.065 0 50 JIAA CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)NCC2(c3ccccc3)CCOCC2)c1 12135201 MEXGBAKPMBAHIB-UHFFFAOYSA-N 493.648 4.218 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCCc2c[nH]c3ccccc23)cc2ncn(CCc3ccccc3)c12 12244148 YHPXHAVNLUYIBT-UHFFFAOYSA-N 495.583 4.318 0 50 JIAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C)cc1Cl 13949328 SGLVDFSKNUIXBB-GJZGRUSLSA-N 471.044 4.424 0 50 JIAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14543375 ALEZBMWKDGOTFL-UHFFFAOYSA-N 487.600 4.435 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCc4ccsc4)C3)c2C1=O 15001393 LNRRPDFPBIZVPF-DOTOQJQBSA-N 480.615 4.095 0 50 JIAA COc1ccc2c(C)nc(N3CCC[C@H](C(=O)N4CCC([C@@H](O)c5ccccc5)CC4)C3)nc2c1 15003215 IKMMSTZPLYZALD-NVQXNPDNSA-N 474.605 4.135 0 50 JIAA O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(Cc2ccccc2)CC1 20465209 ATJLMUPTUZFLBK-UHFFFAOYSA-N 471.630 4.241 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl 22130683 MSGGVRPZQKAQAA-UHFFFAOYSA-N 471.387 4.481 0 50 JIAA O=C(c1ccc2[nH]cnc2c1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753060 VKVHBRXGTHWWLU-UHFFFAOYSA-N 465.355 4.068 0 50 JIAA COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)[nH]n2)cc1OC 230279102 FFHQGVJBUURWIH-ZYOGIXFISA-N 462.594 4.129 0 50 JIAA CC[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239184804 QZMZBGTZXZXKEZ-OUTQORHZSA-N 455.510 4.062 0 50 JIAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)OCCO3 477572483 WEXPVIPJQRWFRU-BEFAXECRSA-N 450.510 4.438 0 50 JIAA COc1ccc2cc1OCCCCN(Cc1ccncc1Cl)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704322422 HWRRLEPCHUJMIA-YFNKSVMNSA-N 499.055 4.060 0 50 JIAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)Cc2csc([C@@H]3CCS(=O)(=O)C3)n2)c1C 1875289132 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JIAA CO[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)c1ccccc1 14998317 WBLGAWZAQBHPJR-KAYWLYCHSA-N 471.601 4.391 0 50 JIAA COc1ccc2cc(CN(C(=O)[C@@H]3CCCO3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 19113419 JIUPWLXQTXWGKM-QHCPKHFHSA-N 466.607 4.315 0 50 JIAA Cc1cccnc1CN1CCN(C(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)CC1 19595611 GBMMSNPSAPOADU-WJOKGBTCSA-N 496.655 4.373 0 50 JIAA CC[C@@H](NC(=O)c1sc2ncnc(NCCCN3CCOCC3)c2c1C)c1cccs1 19836570 IXETZBOWGXWDNQ-MRXNPFEDSA-N 459.641 4.077 0 50 JIAA Cc1cccc(CN2CCN(C(=O)c3ccn(COc4cc(C)c(Cl)c(C)c4)n3)CC2)c1 20028685 WFPYWFHSWRPRLA-UHFFFAOYSA-N 452.986 4.456 0 50 JIAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 239415195 TZGISSIFXJMUTL-PWCQDKJGSA-N 493.357 4.233 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 245255238 GHNGAUZSLLTQRK-RTAAPDIRSA-N 497.982 4.366 0 50 JIAA CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccccc1Cl 248219775 HMQDXAOLKZRNAW-XSDIEEQYSA-N 452.913 4.346 0 50 JIAA O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccccc1SC(F)F 2325776416 KJKDXFBIZCJXKJ-UHFFFAOYSA-N 474.518 4.422 0 50 JIAA COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1COc1ccc(Br)cc1 655203 IBCRXVPPTQLGSM-UHFFFAOYSA-N 499.361 4.228 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2ccc(C(=O)OC)cc2)cc1 717898 QIEVINFXHRKUEC-RPWUZVMVSA-N 459.498 4.494 0 50 JIAA CCOc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 821547 ZQAFIOIRJHPYHW-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1 1138192 PFCNHZFSUQSEHE-FQEVSTJZSA-N 466.607 4.053 0 50 JIAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1OC 2101864 VMRKRZWZLBHOIO-JLPGSUDCSA-N 469.541 4.315 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2CC)sc2c1CCCC2 2695046 QEWLMSDPAIAVEA-UHFFFAOYSA-N 471.608 4.208 0 50 JIAA Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2841134 BGJHYLPQSSUWCL-UHFFFAOYSA-N 499.021 4.253 0 50 JIAA COc1ccc(CCNC(=O)C2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)cc1OC 8599823 SDNLUUKTDQQGNQ-UHFFFAOYSA-N 488.510 4.241 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 11817833 DFLGRPNSNWIEPR-UHFFFAOYSA-N 457.514 4.028 0 50 JIAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@H]2CC(=O)c3ccccc32)CC1 12051334 CNJKCQVMBIRQOJ-LADGPHEKSA-N 468.544 4.353 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)CCC(=O)N2)cc1OC 12150717 PHBOIDCNHWWBMJ-KMRXNPHXSA-N 498.595 4.132 0 50 JIAA COC(=O)c1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 12157963 WYLUGKMYUFIQPW-SANMLTNESA-N 485.584 4.104 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC(Cc3ccccc3)CC2)CC(=O)N(Cc2cccnc2)C1=O 12159919 LCRIHYXDHBXPHE-HKBQPEDESA-N 495.623 4.458 0 50 JIAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 14747904 YRTCQQPLYWPGSG-QGZVFWFLSA-N 452.555 4.251 0 50 JIAA COc1ccc(CN[C@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cc1 14882518 LMPJZJIJEZRELA-FQEVSTJZSA-N 457.599 4.454 0 50 JIAA Cc1cccc(C[C@H](C)NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)n1 15066698 ABIFTWRMXDKATF-SFHVURJKSA-N 464.573 4.370 0 50 JIAA Sc1nnc(-c2cccc(COc3cccc(Br)c3)c2)n1CCCN1CCOCC1 20028591 SEFHFKHRZXNWES-UHFFFAOYSA-N 489.439 4.298 0 50 JIAA CC(C)CN1C[C@H](NCc2cccc3ccccc23)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 23158356 QRRZARRDFYWZCU-RSXGOPAZSA-N 473.617 4.116 0 50 JIAA CC1(C)CCc2c(cc(OCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3c4c(c(=O)oc23)CCC4)O1 253399543 DAMYQNBXWVLRHT-PGRDOPGGSA-N 494.632 4.145 0 50 JIAA biogenic COc1ccc(-c2nn3ccn(Cc4nc(-c5cccc(Cl)c5)oc4C)c(=O)c3c2CO)cc1 263617742 PKFTZITZPFOSIL-UHFFFAOYSA-N 476.920 4.329 0 50 JIAA Cc1ccc(C(=O)NC2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)s1 302967575 AQIJUSFLNVFFTQ-UHFFFAOYSA-N 475.618 4.223 0 50 JIAA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)c2C(N)=O)C1 951155 SCLAANPFADBISS-CYBMUJFWSA-N 459.527 4.025 0 50 JIAA CCOC(=O)c1cc(CC)sc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 959477 AEOMWXPECRBANG-NRFANRHFSA-N 476.554 4.333 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 1747618 CMOJBMIEJSITRV-UHFFFAOYSA-N 452.301 4.294 0 50 JIAA Cc1ccc(S(=O)(=O)NC2=NC3=NC(c4ccc(Cl)cc4)=C[C@H](c4ccccc4)N3N2)cc1 1748368 REXZAPNPZUTPGJ-JOCHJYFZSA-N 477.977 4.255 0 50 JIAA Cn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 9304289 DIQRTYUPGNOYBG-UHFFFAOYSA-N 463.538 4.410 0 50 JIAA O=C(C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CCC(c2ccncc2)CC1 11788673 QSAPJIZXDCOUCV-MHZLTWQESA-N 480.008 4.471 0 50 JIAA CCOC(=O)[C@H]1CCCCN1Cc1nc(N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2n1 11980272 PUOAQNSZSVKYTP-JOCHJYFZSA-N 478.593 4.201 0 50 JIAA CC[C@@H](C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c(=O)c(C(=O)N2CCCCCC2)c1 12099390 VEBOIQDOTBWQGT-LJQANCHMSA-N 462.594 4.289 0 50 JIAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([C@@H](O)c2cccnc2)CC1 12152899 GSOUIKKBECIEAF-XTEPFMGCSA-N 475.564 4.129 0 50 JIAA Cc1nc(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)[nH]c1Cc1ccc(O)cc1 12372035 VWCFEELCYITNCW-UHFFFAOYSA-N 480.678 4.220 0 50 JIAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 16042314 GUESBUKSRGKTOU-SHQCIBLASA-N 469.516 4.201 0 50 JIAA biogenic COC(=O)c1cc(C)sc1NC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21 20602537 QHJOGNWFTJTIIW-UHFFFAOYSA-N 452.458 4.431 0 50 JIAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)N1CCCCC1 101799089 ZJWOQDNWWXZPPJ-WUMKDDEVSA-N 468.347 4.353 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(C)cc5F)CC4)c3CO2)cc1 169758791 DROQGDWFAZSYMM-DEOSSOPVSA-N 492.551 4.102 0 50 JIAA O=C(Nc1nc(-c2ccccc2)cs1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 238937421 VFXKGEHDZFDRIU-PXVQWCDCSA-N 469.566 4.167 0 50 JIAA O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 727958568 XBYSAAKDHUAZAH-UHFFFAOYSA-N 463.342 4.293 0 50 JIAA CCCCNC(=O)Cc1noc(-c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)n1 904255755 DQFSBXRAHGOGEH-UHFFFAOYSA-N 470.455 4.462 0 50 JIAA Cc1cc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)c2c(C)noc2n1 1857703173 XCJUQYUCKNDKPB-QFIPXVFZSA-N 490.604 4.468 0 50 JIAA O=C1C[C@H](c2nc(CCn3ccnc3)nn2-c2ccc(Cl)c(Cl)c2)CN1Cc1ccco1 1875348918 HEJPMQBXEFGORI-HNNXBMFYSA-N 471.348 4.122 0 50 JIAA Cc1cnc(C(=O)O)c(-c2cn([C@H]3C[C@H](C(=O)N(C)[C@H](C)c4cccc(Cl)c4)C3)nn2)c1 1875355759 PMGICGCPTURWMW-QGPMSJSTSA-N 453.930 4.171 0 50 JIAA CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 595145 ULXXDDBFHOBEHA-QDLOVBKTSA-N 485.947 4.390 0 50 JIAA in-vitro Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCOCC2)cc1Cl 1137091 SZRLNRBMMZNPHJ-WOJBJXKFSA-N 497.979 4.343 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OCC)c2ccccc2)cc1 1145959 UTXZBZTVFZVSOH-UHFFFAOYSA-N 454.548 4.318 0 50 JIAA Cc1nn(CCc2nnc(-c3cc4nc(C5CC5)cc(C(F)(F)F)n4n3)o2)c(C)c1Cl 2786336 CEMVAXRAUISPHK-UHFFFAOYSA-N 451.840 4.385 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cccc(Cl)c2)cc1 2838057 AZYLZKATIBSAML-QGZVFWFLSA-N 458.967 4.421 0 50 JIAA Cc1c(NC(=O)OCCNC(=O)COc2cc(Cl)ccc2Cl)sc(=S)n1C 2998133 SFXVIHQZIXPMGI-UHFFFAOYSA-N 450.369 4.175 0 50 JIAA C[C@@H](NC(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)c1ccco1 11783460 ISYXAHTYGBFOLH-LJQANCHMSA-N 476.577 4.218 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 12053009 HYGCSTRCKSZUAE-SFTDATJTSA-N 481.662 4.041 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)CC(=O)N(Cc2ccccc2)C1=O 12157221 WFCAADXCIXJWBA-SSEXGKCCSA-N 498.627 4.233 0 50 JIAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CC(C)C 14747858 OXXGULFDMRNORH-KRWDZBQOSA-N 466.582 4.231 0 50 JIAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c1=O 14990962 WKVQULRBRLQFFD-FQEVSTJZSA-N 465.472 4.120 0 50 JIAA O=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2 39254179 NLFNCLLSMDXHOE-UHFFFAOYSA-N 467.916 4.110 0 50 JIAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC(F)F)cc4)[C@H]3C2=O)cc1 245026717 NIFZWSXERABNCS-YPAWHYETSA-N 466.440 4.348 0 50 JIAA CC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)C(=O)c1ccccc1 245227535 IRDFYHRHEDFVMV-AKGHTDQDSA-N 455.510 4.062 0 50 JIAA COc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 1108474 KPJVNTXVELZYIE-GFCCVEGCSA-N 494.404 4.352 0 50 JIAA CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1 2422167 PDXOTKHVSIIFNR-UHFFFAOYSA-N 460.519 4.394 0 50 JIAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cn(CC)nc4C)c3n2)s1 2808561 SLFTVLHRHRHRNK-UHFFFAOYSA-N 462.501 4.494 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 2980974 WUVWRHRQELVLKJ-UHFFFAOYSA-N 471.284 4.426 0 50 JIAA O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8741784 DAEGRKBSSXRRQD-JQVVWYNYSA-N 476.476 4.431 0 50 JIAA CCN1CCN(C(=O)c2ccc(N3CCC(NCc4cccc(OC(F)(F)F)c4)CC3)cc2)CC1 11881883 ZMKJBECUSUNYGB-UHFFFAOYSA-N 490.570 4.122 0 50 JIAA COc1cc(CNC(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)cc(OC)c1OC 12079273 PMTQTMCORBMLIE-UHFFFAOYSA-N 493.589 4.272 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1=O 12162542 SDWYUDDEIXAWJX-UHFFFAOYSA-N 451.489 4.106 0 50 JIAA CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14186000 XLMNGNZMZOKAOC-UHFFFAOYSA-N 488.993 4.259 0 50 JIAA CCc1ccc(CN2CCC([C@]3(Cc4ccccc4)NC(=O)N(Cc4cccnc4)C3=O)CC2)o1 14980380 LYKFSWYQYTVZPG-NDEPHWFRSA-N 472.589 4.183 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCc3cccs3)CC2)cc1 14980420 BOEHPODEIJSPCQ-UHFFFAOYSA-N 463.647 4.417 0 50 JIAA C[C@H](CNC(=O)c1cncs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14991237 NLLAEDOLVIAEBF-GOSISDBHSA-N 471.026 4.316 0 50 JIAA O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14994296 AFBBDFOPTLYAGH-SANMLTNESA-N 498.602 4.479 0 50 JIAA Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(CCc2ccccn2)(CCc2ccccn2)C1=O 16448286 NMRGCLUHYIGTKS-UHFFFAOYSA-N 462.937 4.273 0 50 JIAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccon1)C3 20599769 VFXNNDCWWPTYCF-KRWDZBQOSA-N 472.570 4.303 0 50 JIAA O=C(OC[C@H]1OC=C[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 25782190 OZFFEFRJEYIEGH-WXFUMESZSA-N 458.466 4.207 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)c2C1=O 39530979 YLHIWUBGHVEPKO-MJGOQNOKSA-N 474.586 4.033 0 50 JIAA CCOc1ccccc1CN1C[C@H](NC(=O)c2ccccc2-c2ccccc2)C[C@H]1C(=O)OC 55042660 TVLFPGPDKUUKLX-RDGATRHJSA-N 458.558 4.298 0 50 JIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCCC3)ncn2)CC1 72436880 VSLVJMBKQUHNCQ-UHFFFAOYSA-N 454.884 4.103 0 50 JIAA CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(OCC(=O)N3CCN(c4ncccn4)CC3)cc21 226075032 BROKWSBMJMFIRB-UHFFFAOYSA-N 497.599 4.047 0 50 JIAA COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)cc1OC 299759434 RITQUYPUSLMVRD-IBGZPJMESA-N 461.587 4.171 0 50 JIAA C[C@@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334162200 PJKUHYRTAURVEQ-ZSLTYQATSA-N 461.687 4.252 0 50 JIAA C[C@H]1CN(C(=O)c2ccc(NC(=O)[C@H]3CCCCN3C(=O)OCc3ccccc3)cc2)C[C@@H](C)O1 917861142 LOBWRUZPKMGULA-JXALWOEJSA-N 479.577 4.066 0 50 JIAA CC(C)(C)OC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C1 958741682 DCFHNPVQWONTBO-JOCHJYFZSA-N 466.534 4.332 0 50 JIAA C[C@H](NC(=O)COC(=O)c1cc(-c2ccccc2F)[nH]n1)c1ccc(OC(F)(F)F)cc1 2325853150 FPCPRMFMLPNUGH-LBPRGKRZSA-N 451.376 4.149 0 50 JIAA COc1ccc(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3ccc(OC)cc3OC)CC(C)(C)C2)c(OC)c1 669688 WWKKNFDBVODOPM-WRHNGFHOSA-N 498.620 4.466 0 50 JIAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 1110537 VLPYXGVHUHACRB-AREMUKBSSA-N 463.917 4.161 0 50 JIAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3C(=O)O)ccc2N2CCOCC2)cc1 1135194 UYYYMSSRJPPETB-UHFFFAOYSA-N 459.502 4.034 0 50 JIAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 1163325 JJYXPDAJVZYEHG-UHFFFAOYSA-N 454.951 4.450 0 50 JIAA O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCN2CCC[C@@H]2C1 2770565 KTLADZQNZMRSFJ-LLVKDONJSA-N 455.893 4.050 0 50 JIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1Br 2879698 LHDPSHACMYQDCM-UHFFFAOYSA-N 454.324 4.257 0 50 JIAA O=C(Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1cccc(Cl)c1 8607289 FNCKYHHEWPVHLB-UHFFFAOYSA-N 480.933 4.291 0 50 JIAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1nc(-c3ccccc3)cs1)C2 14750903 YPWRHSNDBKNSJU-FQEVSTJZSA-N 463.651 4.249 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(CC2CCCC2)n1Cc1cccnc1 15067683 NKABUXKMMMMJCT-UHFFFAOYSA-N 484.644 4.291 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)ccc1N1CCOCC1 16425961 QXVMIJYSVDNBFI-WOJBJXKFSA-N 497.979 4.343 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@@H](C)c3csc(C)n3)c21 19110729 ALTWQMIMYHRJCM-AWEZNQCLSA-N 483.619 4.421 0 50 JIAA C[C@@H](Oc1ccccc1F)c1nn(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=S)o1 252444536 YNTLNWJWGCPENS-AEFFLSMTSA-N 477.583 4.131 0 50 JIAA COc1ccc([C@@H](CC(=O)NC2C3CC4CC(C3)CC2C4)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585777 MIJPIMLWIZLARS-NKSBEICOSA-N 497.588 4.143 0 50 JIAA biogenic COc1cccc(Cn2c(=O)c(CNC[C@H]3COc4ccccc4O3)cc3ccc(F)cc32)c1 299789440 XCXFCKBVNQVTIZ-QHCPKHFHSA-N 460.505 4.127 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)N[C@H]3CN4CCC3CC4)ccc2c1 1857526530 KUFOCSHIHXVXBZ-QHCPKHFHSA-N 472.541 4.276 0 50 JIAA COc1ccc(C[C@@H](C(=O)O)n2c(C)cc3oc(-c4ccc(OC)cc4)c(CC(=O)O)c3c2=O)cc1 1857526546 LMUVWKUMUBLUDK-NRFANRHFSA-N 491.496 4.083 0 50 JIAA Cc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)Nc3cccc(C(=O)Nc4ccc(Cl)cn4)c3)n2)c1 2325850340 VGJSPNBSTLLULG-CQSZACIVSA-N 476.928 4.359 0 50 JIAA Cc1c(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 824916 VFYABYSXEZVRGA-KRWDZBQOSA-N 459.786 4.084 0 50 JIAA O=C(NC[C@H]1CCCO1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845244 KTRFZHLMRNNVLV-CYBMUJFWSA-N 469.261 4.086 0 50 JIAA Cc1c(NC(=O)CCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 1018035 LCGBLWYVPIJXKW-RGEXLXHISA-N 496.976 4.203 0 50 JIAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 1071844 PNQNOCKVISNQQN-UHFFFAOYSA-N 460.939 4.400 0 50 JIAA CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 1128317 QZDHJSTUHUIKJA-UHFFFAOYSA-N 482.368 4.405 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1Cl 1145827 PFROKADHRXJOTP-UHFFFAOYSA-N 460.724 4.388 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc(C(C)=O)c1C 2877209 FVXHAZFQJMDJAP-UHFFFAOYSA-N 461.487 4.284 0 50 JIAA COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 8607813 WLZKGWMZUZLXPZ-UHFFFAOYSA-N 489.553 4.253 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cccc(C)n3)CC2)N(C)C(=O)CCSC)c1 12158616 QNONARUHSRPNDS-DEOSSOPVSA-N 469.651 4.074 0 50 JIAA O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 12374607 OAGKDUWFORRGIM-UHFFFAOYSA-N 493.385 4.482 0 50 JIAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2O)n1C 13124685 JQOAAESCIOFUED-UHFFFAOYSA-N 482.997 4.434 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2csc(C)n2)cc2nc(-c3ccccc3)n(C)c12 14974909 ARWBWLJXSBJRQO-CQSZACIVSA-N 463.563 4.081 0 50 JIAA O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CCN(C2CCCC2)CC1 14982961 HXSTYZJNUKKJQG-UHFFFAOYSA-N 460.557 4.046 0 50 JIAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)[C@H]2CCCO2)C2CC2)OCO4)c1 15000700 DMGMVSGWWKXHSY-HSZRJFAPSA-N 476.529 4.318 0 50 JIAA Cn1nc(C(=O)Nc2ccc(-c3ccno3)cc2)cc1C(=O)Nc1ccc(-c2ccno2)cc1 20616825 UTKXTQMTWYCNAF-UHFFFAOYSA-N 454.446 4.235 0 50 JIAA CCN(CCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1)Cc1ccccc1 45337845 PDSVVVWFVVRKBV-UHFFFAOYSA-N 457.622 4.307 0 50 JIAA CCc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758955 IUYYJNCBWIOJKJ-XMMPIXPASA-N 458.562 4.208 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229895595 ZESFOJLOHYIQFI-BJESRGMDSA-N 473.891 4.241 0 50 JIAA Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 239121145 JJNCOCPXCPNJIZ-VFNZAUBDSA-N 493.401 4.423 0 50 JIAA O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239338842 LHRMFJZPFVEABP-NQNIXMJNSA-N 492.369 4.019 0 50 JIAA COC(=O)C[C@@H](c1ccccc1F)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263587870 MCVKXNSBPPMUAG-QLXKLKPCSA-N 481.476 4.163 0 50 JIAA COc1ccccc1CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1172181 CYPOEXNWYUOFSV-UHFFFAOYSA-N 478.492 4.226 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 1173368 VTAZSSFFVLDDPS-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(I)cc4)cc3C2=O)cc1 1207840 WPENJKJWMKNRGO-UHFFFAOYSA-N 498.276 4.353 0 50 JIAA CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 2876291 HSKMDFHKXGSFHD-UHFFFAOYSA-N 470.547 4.180 0 50 JIAA CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)c1ccc(Cl)cc1 2986549 XOIHEPJEZCFSKJ-SFHVURJKSA-N 452.732 4.283 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11972876 PHPCLSUEACYHSA-JIPXPUAJSA-N 488.632 4.154 0 50 JIAA O=C([C@@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2)N1CCc2ccccc2C1 12128520 OCGSWUBXBULUIC-VWLOTQADSA-N 454.574 4.456 0 50 JIAA CC(=O)c1cc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3ccccc3)C2)cs1 12148793 UWSGFIKCCQEVLP-CMDGGOBGSA-N 459.571 4.182 0 50 JIAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NC[C@H]3CCS(=O)(=O)C3)CC2)cc1 12243319 YDAPJQGPVKUSND-HSZRJFAPSA-N 483.678 4.031 0 50 JIAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N23)cc1 16042727 VWNCNWHDAWVMDF-YWEHKCAJSA-N 481.552 4.070 0 50 JIAA biogenic CCn1cc(Br)c(CN(C)C(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)n1 20602523 BAULWKHHWBTVKF-UHFFFAOYSA-N 499.335 4.273 0 50 JIAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)[C@@H]1C[C@@H]3C=C[C@H]1C3)CC2 101924346 LDNRZOLVQSMGEI-LAUFXHNUSA-N 486.612 4.024 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(O)cc4)c4sc(=O)[nH]c4S[C@H]23)cc1 248116429 PPUFKTPRGYIQNU-CJAFCWQJSA-N 490.606 4.128 0 50 JIAA O=C(c1cc2ncccn2n1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 299766890 GQZAFCNSIABPMU-HSZRJFAPSA-N 474.536 4.311 0 50 JIAA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(OCC(F)(F)F)cn2)[C@@H](c2ccccc2)C1 1197648405 RKFUIJMWWGSMDP-LJQANCHMSA-N 465.472 4.457 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(N2CCOCC2)cc1 1775977317 YAGMXHWALNVWAY-UHFFFAOYSA-N 456.951 4.262 0 50 JIAA COc1ccc([C@H](CC(=O)NC[C@@H](O)c2cccc(O)c2)c2ccc3cccnc3c2O)cc1 1848443161 XRUZDZAYEILNCL-BJKOFHAPSA-N 458.514 4.026 0 50 JIAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cccc4cc[nH]c34)C[C@@H]21 1875239892 QVDOOQRDYHXXBC-FCHUYYIVSA-N 497.551 4.345 0 50 JIAA COc1cc(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc2cccnc12 1875288193 QUYNESVDAQRTKM-KRWDZBQOSA-N 480.532 4.357 0 50 JIAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1113163 OGKJDRWSANKLOF-UHFFFAOYSA-N 491.462 4.436 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 1168147 YIWZHXHTWBMSRQ-UHFFFAOYSA-N 479.440 4.085 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1219333 NNZHYSLUISUXCV-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)cc(C)c3)n2CC)cc1 2874485 RVOAXPSPMWNTHU-UHFFFAOYSA-N 468.579 4.401 0 50 JIAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC([C@H](O)c2cccs2)CC1 11814606 XVUCHDWVNKHGAM-AHKZPQOWSA-N 498.620 4.189 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)c2ccco2)c1 12167444 VELPVSSYINRIKG-QFIPXVFZSA-N 467.591 4.289 0 50 JIAA COc1ccccc1CN1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 12213173 PUIRBMJLAHUAQA-SSEXGKCCSA-N 498.627 4.078 0 50 JIAA O=C(c1[nH]nc2c1CCCC2)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@H]1CCCO1 12246250 NIMPPVXEJMESDF-HSZRJFAPSA-N 460.578 4.126 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)c2c(c1)nc(-c1ccncc1)n2C 12247872 CJZOORHDASKTSA-UGKGYDQZSA-N 487.604 4.333 0 50 JIAA Cc1c(CNC(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cnn1C 12468356 FYPSNNHDWCJWJD-IRXDYDNUSA-N 497.319 4.278 0 50 JIAA Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12513055 RVXKVRHCERGIEJ-OAQYLSRUSA-N 476.620 4.344 0 50 JIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14752584 YQBYRPFUZUFZFE-UWJYYQICSA-N 464.566 4.394 0 50 JIAA CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 14883083 KXYNEJQJNDVOLQ-UHFFFAOYSA-N 482.584 4.143 0 50 JIAA COc1ccccc1CCC(=O)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 14995672 IUBVORHKYGBBID-UHFFFAOYSA-N 477.565 4.351 0 50 JIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@@H](CO)C1)C(=O)c1csc(C)n1 20149060 DTKQBZKDQPZBMW-QGZVFWFLSA-N 489.041 4.151 0 50 JIAA CCc1c(C)sc(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)c1C(=O)OC 20602207 WGBKSLVVUIFAIV-UHFFFAOYSA-N 454.474 4.425 0 50 JIAA CC[C@H](C(=O)Nc1c(C)nn(Cc2c(C)nn(C)c2C)c1C)n1nc(C(F)(F)F)c2c1CCC2 20607568 HDUVSMGAHKLXLU-GOSISDBHSA-N 477.535 4.192 0 50 JIAA CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12 230156953 ALIZKMVZRMLMCZ-OZXSUGGESA-N 472.980 4.099 0 50 JIAA biogenic Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CSc3nc4ccccc4o3)[C@H]2C(C)C)cc1 239164864 NBDCKYLYCPCAON-JTSKRJEESA-N 473.620 4.132 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 884682 LXSVPCRFEUCQFU-WBVHZDCISA-N 452.868 4.169 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1203325 ZSDLDJMVVKGZGN-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA CCOC(=O)c1ccc(Cc2cnc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)s2)cc1 2709891 HXLLMRWGHRGCSJ-XMMPIXPASA-N 450.516 4.021 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1Cl 2874740 QDSGZULSUDEHEQ-ZDUSSCGKSA-N 476.904 4.407 0 50 JIAA COc1cccc([C@]2(CC(=O)N3CC[C@H](c4ccccc4F)C3)CC(=O)N(C3CCCC3)C2=O)c1 11812951 PJPXPEDEAUBUAB-VKGTZQKMSA-N 478.564 4.180 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)NC(=O)N(Cc2ccco2)C1=O 11842208 DCAQRSJJIBNDCP-QHCPKHFHSA-N 461.921 4.215 0 50 JIAA O=C1N[C@](c2ccccn2)(C2CCN(CCc3ccccc3)CC2)C(=O)N1CCc1cccs1 11910375 HMTUOWSYNAZFFN-MHZLTWQESA-N 474.630 4.088 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cnn1C 13124032 SWDKUWSIIFLYAM-LSDHHAIUSA-N 452.868 4.169 0 50 JIAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1CC(C)C 14747859 OXXGULFDMRNORH-QGZVFWFLSA-N 466.582 4.231 0 50 JIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC[C@H]1CCC2(CCN(C(=O)CC(C)C)CC2)O1 14883894 ZWFFGUPJWAEPBQ-AZUAARDMSA-N 451.007 4.118 0 50 JIAA CCOc1ccc2nc(N3CCC[C@H](N4CCC(N5CCSCC5)CC4)CC3)nc(C)c2c1 14989553 XXNFUYQEKBPMLO-NRFANRHFSA-N 469.699 4.209 0 50 JIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1csc(-c3cccs3)n1)CC2 15003786 BWHZEVGVFCKQBJ-SFHVURJKSA-N 466.632 4.258 0 50 JIAA O=C(NC1CC1)c1cn(CC2CCCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1=O 15071708 GMGVAXOXIMYOAT-SANMLTNESA-N 484.600 4.235 0 50 JIAA CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1NC(C)=O 16651485 GHZMVDOJZDTYMK-UHFFFAOYSA-N 458.440 4.089 0 50 JIAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 100919095 LQKPKCJDIDINPN-LATRNWQMSA-N 454.320 4.246 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 101874165 OGAOLOLMINWSED-XPWALMASSA-N 460.461 4.054 0 50 JIAA CCOc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3NS(C)(=O)=O)C2)cc1 252491198 LIYADZMWSTTZLS-OAQYLSRUSA-N 453.520 4.041 0 50 JIAA Cc1c([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cnn1-c1ccccc1 328598942 PHMVXLVYYPKERI-OAQYLSRUSA-N 481.350 4.486 0 50 JIAA COc1cc(-c2noc(CCCC(=O)N3CCCC[C@H]3c3cccnc3)n2)cc(OC)c1OC 888087983 OVHAVYBXDMKLDL-IBGZPJMESA-N 466.538 4.234 0 50 JIAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3nncn3[C@H]2c2ccccc2)C[C@@H]1C 888090018 WNVFVBINJFZSFE-ZGECNXRTSA-N 492.919 4.490 0 50 JIAA C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)N1CCc2ccccc2C1 917287014 ZSDMFFGPVXVMQZ-BVZFJXPGSA-N 455.510 4.271 0 50 JIAA CCc1cc(C(=O)N[C@H](c2ccccc2)[C@H](C)NC(=O)C[C@@H]2Oc3ccccc3NC2=O)sc1C 2325877026 HQVGVSKUNCRWKZ-PMHROOCVSA-N 491.613 4.385 0 50 JIAA O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 638303 XWBHPFVVVCGTOW-UHFFFAOYSA-N 472.969 4.255 0 50 JIAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)cc1 987046 OTFUSRSULHNHII-UHFFFAOYSA-N 453.402 4.441 0 50 JIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 1150258 LXZSLKZKFTWIEZ-UHFFFAOYSA-N 465.413 4.483 0 50 JIAA COc1cc(OC)cc(C(=O)Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 2800473 DPYAYYCEUQZLNP-UHFFFAOYSA-N 461.923 4.451 0 50 JIAA biogenic,in-vitro COc1ccc(CCNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3004291 GVEPGROOKYRCJS-UHFFFAOYSA-N 487.021 4.207 0 50 JIAA CC1(C(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)CCCCC1 12191655 BPQQWHNOBYBKES-MHZLTWQESA-N 494.661 4.342 0 50 JIAA Cc1csc(SCC(=O)N2CCC[C@@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)n1 12330700 RVXATNGXALXCAH-IAGOWNOFSA-N 464.682 4.319 0 50 JIAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)N2CCCCCC2)C(C)C)cc1 12381960 ULQNLUPKKNRALY-QHCPKHFHSA-N 451.567 4.105 0 50 JIAA CC1=C(CCN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)C(C)(C)CCC1 15006775 HFUXHPUCSRHZMV-UHFFFAOYSA-N 467.633 4.093 0 50 JIAA COC(=O)CC[C@@H]1CN(Cc2cccnc2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 207050109 JTKGZENPCGLGFO-QPPBQGQZSA-N 490.570 4.066 0 50 JIAA Cc1ccc(-n2cccn2)cc1NC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875287947 HGBCQINSFUWAOI-GOSISDBHSA-N 479.548 4.294 0 50 JIAA Cc1nc([C@H]2CCCN([C@H](C)C(=O)Nc3nc4ccc(F)cc4s3)C2)oc1C(=O)NC1CCC1 2325757661 GDWISMSIOJGXLY-CABCVRRESA-N 485.585 4.221 0 50 JIAA COc1ccc([C@@H]2[C@@H](C(=O)NCCc3cc(O)cc(F)c3)CCC(=O)N2c2ccc(OC)cc2)cc1 2325873801 UDKWLTLTMCQTHY-AHKZPQOWSA-N 492.547 4.392 0 50 JIAA CCOC(=O)c1sc(N[C@@H](NC(=O)CC)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 822181 VWLPQCOYCMZUFV-OAHLLOKOSA-N 459.779 4.044 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(-c4ccccc4)nn3[C@H]2c2cccnc2)cc1 944382 NMGWQIIWLZQWDD-QHCPKHFHSA-N 480.528 4.444 0 50 JIAA CCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C)cc1 1172371 RQBCHBOILBNJKN-UHFFFAOYSA-N 464.587 4.174 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2495149 VFLGDFBZSNCDKQ-JCAJYURWSA-N 487.408 4.414 0 50 JIAA O=C(c1ccco1)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2Cl)CC1 2881324 UXTMPHRKJXMGDQ-UHFFFAOYSA-N 451.137 4.204 0 50 JIAA CCOc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(CN2CCCCC2)c2ccccc23)cc1 4174803 QAEVUZWRBKXDEM-BVZFJXPGSA-N 451.592 4.197 0 50 JIAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccccc2OC)C(Cl)(Cl)Cl)cc1 8687471 RRSRBHCVBHVKSV-GOSISDBHSA-N 490.840 4.436 0 50 JIAA CC(C)CCn1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCCC[C@H]2c2cccnc2)c1 11783540 UGLJSNAXRUZLLL-QFIPXVFZSA-N 452.599 4.185 0 50 JIAA CC[C@]1(C2CCN(Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11976539 SDHFLNXNDCPISI-QDPGVEIFSA-N 477.605 4.056 0 50 JIAA Cn1c(C2CCC2)nc2cc(C(=O)NCc3cccc(-n4cccn4)c3)cc(NC(=O)[C@H]3CCCO3)c21 12156789 KRGTXHZQGREGAJ-XMMPIXPASA-N 498.587 4.074 0 50 JIAA COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2c(C)nn(-c4ccccc4)c2C)C3)nc1 12456163 QLKYRCWWQAQIEO-HSZRJFAPSA-N 496.567 4.000 0 50 JIAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1ccc(OCCO)cc1)CC2 14882336 DDNWYVLYMLKAKA-AREMUKBSSA-N 462.634 4.288 0 50 JIAA CCOc1ccc(Nc2nn(CN3CCOCC3)c(=S)n2-c2ccc(OCC)cc2)cc1 19338507 CARHDOZFXXDCFI-UHFFFAOYSA-N 455.584 4.234 0 50 JIAA COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 239235452 VZZQGYIEVFTSFW-MAFNXUKGSA-N 484.593 4.028 0 50 JIAA biogenic,in-vitro CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3[C@@H]2C1=O 248260314 VXQBLUYFLVLSSJ-SDTQGNRXSA-N 479.374 4.316 0 50 JIAA CC(C)(C)OC(=O)N[C@H]1[C@H]2C[C@H](CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)[C@H]1C(=O)O 1857784191 NFVBEQHTWUIUAX-ZOQAYDIASA-N 492.572 4.481 0 50 JIAA CN(C)CCC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 1875257117 MQJRTGQHJXACMD-DEOSSOPVSA-N 493.007 4.210 0 50 JIAA CCCc1ccc(S(=O)(=O)NC(=O)CCc2c(C)nc(SCc3ccccc3)nc2O)cc1 2325732288 RFNXPTMHEPHYNT-UHFFFAOYSA-N 485.631 4.173 0 50 JIAA O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)c1ncnc2c1c(Br)cn2C1CC1 2325877542 TVBPJDVYLWRDJO-OAHLLOKOSA-N 485.363 4.169 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)NC[C@@H]1CCCO1 630241 ULOFFUPWELRQFL-KRWDZBQOSA-N 469.632 4.103 0 50 JIAA COc1ccccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 652991 XERVXEXCCUIRHV-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)c1 991864 FDCHZGKZMIHHQQ-UHFFFAOYSA-N 494.297 4.298 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(C)cc2)cc1OC 1117567 FEDTXRKAOZFYQD-UHFFFAOYSA-N 476.501 4.124 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2)cc1OC 1200721 BEYLLYUXYCYSCL-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)cc1 9233644 KDFGGEYPFWUHEZ-LJQANCHMSA-N 477.948 4.027 0 50 JIAA Cc1ccc(CN2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1 11782640 OCOLFFJFIGBKJD-SSEXGKCCSA-N 482.628 4.378 0 50 JIAA CCn1cc(CN2CCC([C@@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)c(C)n1 11787971 LPYWFDGIJRNAST-RUZDIDTESA-N 471.671 4.064 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1=O 11790305 DBJBHPIBILWZLT-UHFFFAOYSA-N 478.637 4.154 0 50 JIAA CN(C)C(=O)c1cc(CNCc2cccc(C(F)(F)F)c2)cc(NC(=O)c2ccccn2)c1 12030287 RNAKRDBUOHGELM-UHFFFAOYSA-N 456.468 4.344 0 50 JIAA COc1ccc(/C=C/CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1 12190058 WDIOCEMXTKVHHR-JMRJMOQGSA-N 490.600 4.347 0 50 JIAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)CCC(=O)N(C)C)c(N(C)C)nc2c1 12190338 YNLOAMRDXWGVJA-UHFFFAOYSA-N 464.585 4.188 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NC1Cc2ccccc2C1)CC3 12245403 NRRBZYPSTBSINX-NRFANRHFSA-N 456.615 4.100 0 50 JIAA C[C@@]1(C2CCN(C(=O)C3(N4CCCCC4)CCCCC3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 14883260 XFAFQRYTTBEDQA-MHZLTWQESA-N 498.643 4.064 0 50 JIAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(C/C=C/c4ccco4)CC3)ccc2o1 14984640 LAPZIUVDLFDHMP-GORDUTHDSA-N 457.530 4.348 0 50 JIAA Cc1cc(I)ccc1NC(=O)[C@@H](C)[C@@H]1Sc2ccccc2NC1=O 16425225 NAYJBUDCYRVLIF-ZBEGNZNMSA-N 452.317 4.287 0 50 JIAA CCCC[C@H](CC)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](CC)CCCC)CC1 19832140 CCXXXAZPHJPDFJ-ZEQRLZLVSA-N 452.728 4.049 0 50 JIAA CC[C@]1(C2CCN(Cc3c[nH]c4ccccc34)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 20203996 LSMBIELYHQQWHG-HHHXNRCGSA-N 474.561 4.009 0 50 JIAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)oc1NCCCN1CCOCC1 20418581 YJXSAHQNXDDHEZ-UHFFFAOYSA-N 479.961 4.101 0 50 JIAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 229700664 KJVFMRINPFJAGF-RVQVOEDGSA-N 488.584 4.363 0 50 JIAA COc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 239439313 ZTDVDZJDXPJTNP-BVPHUKPHSA-N 462.933 4.006 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCn3ccnc3)ccc2c1 1857526806 ZFKUIASEUGSQCC-UHFFFAOYSA-N 457.486 4.079 0 50 JIAA O=C(NC[C@@H]1CCCN(C(=O)NC[C@@H]2CCN(c3ccccc3F)C2)C1)Nc1cccc(F)c1 1875342371 OLFLGUFJQHRONJ-OALUTQOASA-N 471.552 4.034 0 50 JIAA CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 2325717258 GQPZPBSNWMNVRC-UHFFFAOYSA-N 470.938 4.318 0 50 JIAA CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2Cc3cccnc3N3C[C@H](O)C[C@@H]3C2)cc1 2325757670 IAFFPRGCINSZMS-JWQCQUIFSA-N 493.611 4.401 0 50 JIAA COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1CCCC2 729997 DRKVHWNHYXKRJW-UHFFFAOYSA-N 484.368 4.454 0 50 JIAA CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)c1 1171540 RJNNQYOTPAIULF-UHFFFAOYSA-N 461.547 4.263 0 50 JIAA COc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2177190 RQWFSGIMLBAZMZ-UHFFFAOYSA-N 470.616 4.107 0 50 JIAA COC(=O)c1ccccc1N[C@H](NC(=O)COc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2688273 PLADGCUEWYQXIO-QGZVFWFLSA-N 466.148 4.430 0 50 JIAA COc1ccc(CCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 2818326 LTWFOPHRJAXVQJ-LJQANCHMSA-N 498.601 4.010 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2I)sc(C)c1C 2836380 XIUKZNXNGOBORW-UHFFFAOYSA-N 488.372 4.273 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1 2887338 GXZHADAZIXIYGO-UHFFFAOYSA-N 471.406 4.028 0 50 JIAA O=C(COC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 8829743 WNMMLAMFMQZXIU-XOQVKLMPSA-N 474.395 4.382 0 50 JIAA CC(=O)N1CCN(c2nc3cc(C)ccc3cc2CN(C(=O)c2ccc(F)cc2)C2CC2)CC1 12127808 JLNFKDCFQDZYMT-UHFFFAOYSA-N 460.553 4.156 0 50 JIAA CC[C@H]1CN(CCC(=O)N(C)Cc2ccc(OC)c3ncccc23)Cc2cc(OC)ccc2O1 12218152 VCZGMJPHZWOYTC-NRFANRHFSA-N 463.578 4.274 0 50 JIAA COc1ccc(CC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)cc1OC 14979328 IVSHTOTZMAAFLF-SFHVURJKSA-N 469.534 4.436 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N3CCC[C@H]3CO)c2-c2cccs2)nc1-c1ccc(F)cc1 15006670 NLKXHEPHDQKKSO-SFHVURJKSA-N 463.538 4.102 0 50 JIAA COc1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)c(NC(C)=O)c3)ccc2=O)cc1Cl 16624683 AYZAUNYEDNACNX-CQSZACIVSA-N 454.914 4.039 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCN(Cc3cccc(F)c3)CC2)(Cc2cccc3ccccc23)N1 23129060 UHMIKDKGTCZOST-LJAQVGFWSA-N 473.592 4.295 0 50 JIAA CC(C)N1CCN(C(=O)c2cnn(-c3nccc(-c4cc5ccccc5o4)n3)c2C2CC2)CC1 55042422 DZIXVDAGZALELN-UHFFFAOYSA-N 456.550 4.119 0 50 JIAA O=C(c1cccnc1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55309181 JCRNNQNVVWSDAN-XMMPIXPASA-N 488.607 4.474 0 50 JIAA C[C@@](Cc1nc2ccccc2s1)(C(=O)N1CCN(C(=O)c2ccccc2O)CC1)c1ccccc1 1875315169 KHHSHGAPFRLLGX-NDEPHWFRSA-N 485.609 4.487 0 50 JIAA Cc1cc(C2CCN(C(=O)C(=O)N3CCC[C@H]3c3ccc(Br)c(C)c3)CC2)on1 2325819105 RWBLGGSNLNWZHY-IBGZPJMESA-N 460.372 4.124 0 50 JIAA CCS(=O)(=O)c1ccc(N2CCC(Nc3nccc(N(C)c4ccccc4)n3)CC2)cc1 2325825320 MGMFHFQMKQEIBF-UHFFFAOYSA-N 451.596 4.119 0 50 JIAA O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1 2325864664 VNPUKNPQZMTHGN-XMMPIXPASA-N 491.551 4.144 0 50 JIAA O=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1ccn(COc2ccc(Cl)cc2)n1 2786656 AQXFGBKEXXTYPX-UHFFFAOYSA-N 461.284 4.258 0 50 JIAA CCc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(C)(=O)=O 2992055 XKRPKEWNNTVMMU-UHFFFAOYSA-N 475.463 4.371 0 50 JIAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 11785378 MDAJQWFOWPBQNH-UHFFFAOYSA-N 450.546 4.363 0 50 JIAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)CCc4ccccn4)c3C3CC3)ncc1CC2 12213802 IQDQXQMHFJWDAZ-UHFFFAOYSA-N 480.572 4.024 0 50 JIAA CC(C)CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)Cc2nnc(-c3ccccc3)o2)c1=O 12281875 YTRDYNFVHPDMKS-UHFFFAOYSA-N 491.592 4.062 0 50 JIAA C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1c[nH]c2ccccc12 13389101 QDCNTRWYGPIPIJ-JPYJTQIMSA-N 451.567 4.325 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1c(F)cccc1F)CC3 15071017 ZKJVZNFITWPKQU-KRWDZBQOSA-N 466.557 4.411 0 50 JIAA Cc1c(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C 20449153 SBEJNQQUZXTLFA-UHFFFAOYSA-N 450.602 4.010 0 50 JIAA COC(=O)CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Cl)c1OC 32675358 BQOMTRDEAMXXFV-SXGWCWSVSA-N 495.782 4.259 0 50 JIAA COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137537480 XDQFJJPVPZJBNG-JIMJEQGWSA-N 488.540 4.380 0 50 JIAA c1ccc([Sn](c2ccccc2)(c2ccccc2)c2cccc3ccccc23)cc1 169817799 WTEMJPCUZBDMHF-UHFFFAOYSA-N 477.195 4.217 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 226917572 AUPQKCUGFNPISI-YTFSRNRJSA-N 464.905 4.414 0 50 JIAA CC(=O)NC[C@@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875318866 XMDMFFVDVDVODF-HNNXBMFYSA-N 460.456 4.205 0 50 JIAA COc1ccc2c(c1)N(C(=O)c1ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c1)CC(=O)N2 1875342287 JDAXLAMEDLRJDH-UHFFFAOYSA-N 485.949 4.057 0 50 JIAA O=C(c1ccc(COc2ccccc2Br)cc1)N1N=C(C(F)F)C[C@]1(O)C(F)F 653302 RSYFFHKBTGHFID-IBGZPJMESA-N 475.236 4.449 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 827594 RHBVJMRJHQJFFI-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA NC(=O)CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 865029 WUZLPSOXZLVKDA-UHFFFAOYSA-N 459.615 4.488 0 50 JIAA biogenic Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 887978 HUTIKBSOHKQPOK-UHFFFAOYSA-N 474.332 4.488 0 50 JIAA COc1ccc(C(=O)Nc2ccccc2COC(=O)c2ccc(OC)c(OC)c2)cc1OC 1077657 CFZVNMQMBKZZLO-UHFFFAOYSA-N 451.475 4.330 0 50 JIAA biogenic COc1ccc(O[C@H]2C(=O)N(Cc3ccc(F)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 2849621 OYFLOFYTGNQJKM-UKILVPOCSA-N 467.493 4.391 0 50 JIAA CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c1 2850719 NUDTZWIYQRSCSB-UHFFFAOYSA-N 463.309 4.298 0 50 JIAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 12218319 NZJINUZWENPSKQ-XMMPIXPASA-N 494.588 4.017 0 50 JIAA CC1(C)C[C@@](CCNC(=O)Cn2cc(NC(=O)c3ccccc3F)cn2)(c2ccccc2)CCO1 12245772 TYQVDGDVUHRZGL-MHZLTWQESA-N 478.568 4.308 0 50 JIAA CCCCN(Cc1ccccc1)C(=O)c1sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c2c1C 12283524 ZWBZOOZMCFMCEE-IBGZPJMESA-N 486.663 4.289 0 50 JIAA COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1OC 12371327 BOWLXOQFQWMGJO-QFIPXVFZSA-N 489.597 4.231 0 50 JIAA O=C(CCc1ccccc1Cl)N1CC(=O)N(Cc2cccnc2)C[C@@H](OCc2ccccc2)C1 14533674 AZFRSNHIGJAFKG-XMMPIXPASA-N 477.992 4.124 0 50 JIAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3nccs3)CC2)N1CCc1ccccc1 14536244 BNVUYBNCLYWDPX-UHFFFAOYSA-N 460.603 4.185 0 50 JIAA COc1ccc(/C=C/C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3cscn3)c2)cc1OC 14885591 ZZUFCRVYVRVGNM-SINXNMPMSA-N 481.618 4.389 0 50 JIAA O=C(Nc1cnn(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1)c1ccccc1F 14959321 FDBSUPQNDGBPJW-UHFFFAOYSA-N 497.574 4.208 0 50 JIAA C[C@H](CNC(=O)c1cn(C)c2ccccc2c1=O)Oc1cccc(CN(C)Cc2ccsc2)c1 19635300 WBROLQZTGGUCMF-LJQANCHMSA-N 475.614 4.429 0 50 JIAA Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 21981222 BQQYXPHRXIZMDM-UHFFFAOYSA-N 479.588 4.248 0 50 JIAA endogenous,world CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239433665 YHELEMSCMGDNEA-QXMOZHRRSA-N 484.552 4.309 0 50 JIAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 245240301 QPELFQUWYHBPOB-HBMCJLEFSA-N 493.313 4.198 0 50 JIAA O=C(CN1C(=O)N(Cc2cccc(F)c2)Cc2ccccc21)NCc1nnc(-c2ccccc2)o1 299780471 NNSAUKYNMCTLPN-UHFFFAOYSA-N 471.492 4.134 0 50 JIAA O=c1nc2c(-c3nc(-c4cccc(Cn5cnc6ccccc65)c4)no3)c[nH]n2c2ccccc12 904491672 OTYVJKSKCJHYHP-UHFFFAOYSA-N 459.469 4.291 0 50 JIAA O=C(O)c1cccc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c1 1857705436 HRPONQNOUIXUNF-QHCPKHFHSA-N 486.634 4.035 0 50 JIAA Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cn(-c4ccc(Cl)c(Cl)c4)cn3)CC2)cc1 1875310938 HFLXXQRCWXBPLP-UHFFFAOYSA-N 493.416 4.071 0 50 JIAA O=C(Nc1ccc(Br)c(C2CC2)n1)C(=O)N1CCC[C@@H]1c1cc(F)ccc1F 2325818568 KPBQFQMPWCFWIJ-MRXNPFEDSA-N 450.283 4.302 0 50 JIAA O=C(NC[C@H](CO)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862313 POVRCBDNMMWAPY-RUZDIDTESA-N 463.541 4.048 0 50 JIAA O=C(N[C@H](CO)c1c(F)cccc1F)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862529 XIFPKDQHDNOBDO-RUZDIDTESA-N 485.494 4.283 0 50 JIAA O=C(N[C@H](Cc1csc(Br)c1)C(=O)O)c1[nH]c2ccccc2c1Br 2325875950 GUIDJMKNYRJRJS-LLVKDONJSA-N 472.158 4.180 0 50 JIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 884701 NXVJAWADWCWNAB-JKSUJKDBSA-N 466.895 4.477 0 50 JIAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 935605 ROLKBPUHTXVLPA-GOSISDBHSA-N 474.542 4.350 0 50 JIAA COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1171421 OZWZBKFQWYGXME-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)c(Cl)cc1Cl 1422355 YNSCFAXTTVNEKQ-ZDUSSCGKSA-N 463.770 4.356 0 50 JIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)s1 2995556 GGEYVTHCLLGSMQ-UHFFFAOYSA-N 491.645 4.242 0 50 JIAA COc1cccc(OC)c1C(=O)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 11968817 KVNMFIIBJJXXNW-UHFFFAOYSA-N 479.537 4.041 0 50 JIAA Cc1ccc(C)c(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1 12162573 MYRWDQRRBLBMGP-HHHXNRCGSA-N 488.613 4.260 0 50 JIAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 14185878 RLJKVZKDJCSHIE-UHFFFAOYSA-N 484.643 4.280 0 50 JIAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)CCn3cccn3)cnc2n1CC(C)C 14534084 CZCGZEBEFZVSOE-QGZVFWFLSA-N 478.553 4.411 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccoc3C)CC2)N(C)C(=O)c2cccnc2)c1 14883250 NQHHJWRFCAZUMP-VWLOTQADSA-N 461.562 4.227 0 50 JIAA CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](N(C)Cc1cc2ccccc2s1)C3 14981540 NMBLWFDCIPBMNA-KRWDZBQOSA-N 452.649 4.224 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N(C)[C@@H](C)c2ccc3c(c2)OCCO3)CC(=O)N(C2CCCC2)C1=O 14996007 APQWHEJXGDMIHI-WRONEBCDSA-N 490.600 4.315 0 50 JIAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)c1cnccn1)CC2 15005886 JEQJDDOKPSUMLI-DEOSSOPVSA-N 454.574 4.057 0 50 JIAA O=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(Nc3ccc(C(=O)O)cc3)n2)cc1 39216639 NGJJZCPADSICRI-UHFFFAOYSA-N 486.444 4.197 0 50 JIAA CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 239302878 FTEYRZGVXGCUMR-BZQUYTCOSA-N 457.571 4.201 0 50 JIAA O=C(N[C@H](c1ccc(F)cc1)c1cccs1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 242389269 ZVPTZWRKEIAYRO-QZNHQXDQSA-N 475.545 4.367 0 50 JIAA CCOc1ccc([C@]2(C)NC(=O)N(CN3CCC[C@H]3c3nc4ccccc4s3)C2=O)cc1 252444113 SZVAYMQOYPGVFA-CYFREDJKSA-N 450.564 4.257 0 50 JIAA C[C@H](NS(=O)(=O)c1cccc(C(=O)NC[C@@H](O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1 730836748 GPJQZAJGMOZOIQ-KSFYIVLOSA-N 492.519 4.208 0 50 JIAA O=C(CSc1ccc(Cl)cc1)N1C[C@@H]2CN(Cc3ccc(Cl)s3)C[C@]2(CO)C1 1772810784 LRWOPXAMGOURDW-VBKZILBWSA-N 457.448 4.100 0 50 JIAA CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@H](CO)C[C@@H](OCCOC)C1 1857531015 VMSIITKZYRLVSB-HUUCEWRRSA-N 471.381 4.087 0 50 JIAA Cc1cc(Br)cc(C)c1CN1CCOC[C@@]2(COCCN2Cc2ccccc2)C1 1875344866 PQZBMLLUBOUHRI-XMMPIXPASA-N 459.428 4.169 0 50 JIAA CN(CCCc1cc(-c2cccc(F)c2)n(C)n1)S(=O)(=O)c1cc2nc(Cl)ncc2s1 1875387796 XUPDJWXYCQJHTK-UHFFFAOYSA-N 479.990 4.138 0 50 JIAA O[C@@H](c1nnc(N2CCC[C@@H]3O[C@H](c4ccccc4)C[C@@H]32)n1C[C@H]1CCCO1)C1CCCC1 2325840202 SYDXIFUOUWMCDD-LYCSZFELSA-N 452.599 4.180 0 50 JIAA C[C@](CC(=O)O)(NC(=O)[C@@H](O)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 2325853431 PJTRVXXNYPLJJV-FUHWJXTLSA-N 460.246 4.008 0 50 JIAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccccc1Cl 866168 GXKBNOCNGYLHPZ-UHFFFAOYSA-N 486.800 4.223 0 50 JIAA O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)NCc1ccccc1 952361 BPBRQFCRTADKLR-UHFFFAOYSA-N 454.349 4.204 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4)cs3)cc2)n1 2860952 FXRLJLSVPJQDEV-UHFFFAOYSA-N 453.549 4.467 0 50 JIAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C 2881817 ASWZNQLLAZKENR-LJQANCHMSA-N 471.623 4.159 0 50 JIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)cc1 3051733 YMBVYCPMSSVKMZ-MRXNPFEDSA-N 462.786 4.117 0 50 JIAA CCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5706847 YUEGQHAZMUWZEV-DHIUTWEWSA-N 452.551 4.206 0 50 JIAA CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 8915515 BFDYZIMIEORNSJ-JOCHJYFZSA-N 450.516 4.006 0 50 JIAA Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)N2CCN(c3ccccc3)CC2)c1=O 11907668 BRIKHHFFYFHXOP-UHFFFAOYSA-N 450.542 4.077 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCC(Oc3ccccc3F)CC2)c2c(c1)nc(C1CCC1)n2C 12150918 JOWYCUSEWDOLIQ-UHFFFAOYSA-N 494.567 4.248 0 50 JIAA O=C(c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1)N1CCSCC1 15002685 FUKBWTNZFYIVCX-UHFFFAOYSA-N 472.557 4.384 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 15768850 NJARWNUOHKVRBI-UHFFFAOYSA-N 466.559 4.314 0 50 JIAA COC(=O)c1c(NC(=S)N2CCN(c3ccccn3)CC2)sc(C)c1-c1ccccc1 16346002 QWFVHGYLGBZBLV-UHFFFAOYSA-N 452.605 4.424 0 50 JIAA Cc1cc(=O)c(C(=O)NCCCN2CCOCC2)c2n1-c1ccccc1S[C@@H](c1cccs1)C2 19758940 ADNILXMZOLEPAK-XMMPIXPASA-N 495.670 4.049 0 50 JIAA CCCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O 26503205 IWSXPGFYNRSZLG-QGOAFFKASA-N 456.365 4.307 0 50 JIAA Cc1oc(-c2ccccc2NS(C)(=O)=O)nc1CN(C)C[C@H](C)Cc1ccc2c(c1)OCO2 55166302 MJBGCCGEJKFGRQ-MRXNPFEDSA-N 471.579 4.061 0 50 JIAA C[C@@H](NS(=O)(=O)c1cccc(C(=O)NC[C@@H](O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1 730836749 GPJQZAJGMOZOIQ-OPAMFIHVSA-N 492.519 4.208 0 50 JIAA CC(=O)Nc1cccc2c1ccn2CC(=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775968583 VAJFOYIMCGUQDZ-HSZRJFAPSA-N 480.568 4.156 0 50 JIAA CCCN(C[C@H]1COc2ccccc2O1)C(=O)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 1875335204 WJIWYPSPMPYYIK-MBSDFSHPSA-N 479.404 4.445 0 50 JIAA C[C@H](Sc1nc(CC(=O)Nc2csnc2-c2cccc(C(F)(F)F)c2)cs1)C(N)=O 2325852356 BJALBHZQRMFCSQ-VIFPVBQESA-N 472.539 4.433 0 50 JIAA CC[C@]1(c2ccc(NC(=O)Cc3ccc(CNc4nccs4)s3)cc2)CCC(=O)NC1=O 2325899126 PTHXKIJNRURUQX-HSZRJFAPSA-N 468.604 4.082 0 50 JIAA COc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1171436 JOBWMJXYDDTULL-UHFFFAOYSA-N 452.576 4.132 0 50 JIAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2ccc3c(c2)OCO3)cc1OC 2846586 FWPZGTYLQBSQJB-CLJLJLNGSA-N 461.514 4.315 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccco3)ccc2OC(=O)c2ccco2)cc1 3002755 FGLCHWPGLWWHSO-UHFFFAOYSA-N 495.465 4.102 0 50 JIAA CCOc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1 8594790 GUDWBWAYBVOVFH-JOCHJYFZSA-N 484.604 4.364 0 50 JIAA O=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC(N2CCC[C@@H](CO)C2)CC1 12054306 MQWAABLTBTVDSX-OAQYLSRUSA-N 459.590 4.164 0 50 JIAA CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 12163816 WDIPETWCESFHLR-UHFFFAOYSA-N 473.617 4.077 0 50 JIAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](C)c2ccc3cc(OC)ccc3c2)c1=O 12454676 VSNUFSLJWLKZQD-QGZVFWFLSA-N 461.562 4.366 0 50 JIAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCc1ccccc1 14744145 WHKIPNVHKBXWLL-KZVITGMHSA-N 476.577 4.419 0 50 JIAA Cc1ccsc1CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14745600 MVJQDNMFEYEDII-UHFFFAOYSA-N 474.630 4.493 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NCc1ccc(-n2cccn2)cc1)CC3 14986040 OAANBDKFZBHRKL-NRFANRHFSA-N 467.598 4.339 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1I 16226929 ITNHWNFHMVGYIC-UHFFFAOYSA-N 458.104 4.407 0 50 JIAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4cn5ccccc5n4)c3)CC2)c1C 55099378 NHYRUGPHNWQCCW-UHFFFAOYSA-N 497.643 4.472 0 50 JIAA O=C(c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2)N1CCN(c2ccc(Cl)cc2)CC1 169759591 FQUFEAOCLPSFGP-QFIPXVFZSA-N 457.361 4.424 0 50 JIAA CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(=O)O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 252670612 LDERFYDXQKXIAB-MQMHXKEQSA-N 465.472 4.460 0 50 JIAA CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C(=O)NC[C@@H](c2ccccc2)N2CCc3sccc3C2)C1 1875350027 YGURVLJZAOQQLX-GGAORHGYSA-N 492.649 4.118 0 50 JIAA CN1CCN(Cc2nc3ccc(NC(=O)c4c(-n5cccc5)sc5c4CCSC5)cc3[nH]2)CC1 2325722333 IOHNCXGJZVMZPI-UHFFFAOYSA-N 492.674 4.204 0 50 JIAA CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(I)cc2)C1=O 947629 NFFWPICYJURWCM-UHFFFAOYSA-N 468.678 4.126 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3C)cc2)nc(C)n1 1772542 MSVMYZRMDXSKAW-UHFFFAOYSA-N 454.552 4.000 0 50 JIAA COc1cc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2Cl)c(OC)cc1Cl 2855718 PIZDNIDMERGVEK-UHFFFAOYSA-N 474.757 4.371 0 50 JIAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 3130892 ROMQEHDRJKGQKW-QGZVFWFLSA-N 474.797 4.194 0 50 JIAA CC(C)CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 11783900 SVPFTHHLUJGOMF-UHFFFAOYSA-N 492.664 4.134 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCN(c3ccccc3)C[C@H]2C)CC(=O)N(Cc2ccccc2)C1=O 11839042 AEHXFXSCNBIOEJ-XJFCNFDWSA-N 495.623 4.319 0 50 JIAA COc1cc(Cl)c(CN2CCC3(CC[C@@H](CNC(=O)c4ccccc4)O3)CC2)cc1OC 12024463 HIPULFKDYQHMHQ-FQEVSTJZSA-N 458.986 4.301 0 50 JIAA CCc1nc2cc(C(=O)N[C@@H]3CCOC(C)(C)C3)cc(NC(=O)c3ccccc3OC)c2n1C 12079359 BVOUFDISMTYSSC-QGZVFWFLSA-N 464.566 4.084 0 50 JIAA O=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1cccc(N2CCNC2=O)c1 12279477 IBCPELSQZLHRND-UHFFFAOYSA-N 480.572 4.134 0 50 JIAA Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 12466038 JSYHRMXAPHMNKJ-WMZOPIPTSA-N 486.454 4.187 0 50 JIAA CCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 13829401 BFDGUJKFQRJHJM-QFIPXVFZSA-N 493.560 4.031 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc(OC)cc3OC)cnc21 14740830 FTKMTTVJRAWBCC-UHFFFAOYSA-N 498.580 4.083 0 50 JIAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(CC[C@H](C)c2ccc(C)o2)CC3)cc1 14744150 CXOLIGUOPIEYCE-IBGZPJMESA-N 453.583 4.062 0 50 JIAA CN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14749156 UNQYPUUVUAZXNV-UHFFFAOYSA-N 464.953 4.424 0 50 JIAA Cc1nc(N2CCC(C(=O)NCCc3nc(-c4ccccn4)no3)CC2)nc2ccc(C(C)C)cc12 14959848 AQAMVDVHIKBQEF-UHFFFAOYSA-N 485.592 4.082 0 50 JIAA COc1cc(CN(C(=O)c2cccs2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 14997624 HVWHLKJQDOPQHE-IBGZPJMESA-N 499.658 4.454 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(Cl)c3)C2)cc1 15006867 YXJWZOXWXHSILI-RPWUZVMVSA-N 474.070 4.248 0 50 JIAA O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239338841 LHRMFJZPFVEABP-HXWZHSPTSA-N 492.369 4.019 0 50 JIAA O=C(Nc1ncc(Cc2cccc(Br)c2)s1)N[C@H]1Cc2ccccc2NC1=O 1215456873 GZKUDMKQSYMNCS-KRWDZBQOSA-N 457.353 4.181 0 50 JIAA Cc1cc(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)c2c(C3CC3)noc2n1 1875254893 SHIXLEJGIITGDA-KUHUBIRLSA-N 472.948 4.393 0 50 JIAA CSc1ccc(-n2nc(CCC(C)(C)C)nc2Cn2cc(Br)c(O)nc2=O)cc1 1875348160 YZCOAGQMAFJNBX-UHFFFAOYSA-N 478.416 4.041 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc2c(c1)OCO2 1076773 OKOJKYXLCSQYBU-VWLOTQADSA-N 494.341 4.228 0 50 JIAA CCOC(=O)C1=C(CNc2ccc(Cl)cc2Cl)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1423133 TXGHXRXFGPWPBR-LJQANCHMSA-N 464.305 4.005 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 3103686 MXFYDLFFAMIPPC-NUCSPZLJSA-N 485.824 4.457 0 50 JIAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)c(OC)c1 8680882 KDVYEWZSMOOOMR-UHFFFAOYSA-N 496.633 4.021 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)c1=O 11912411 KARUFMBXXXPVAN-NRFANRHFSA-N 478.515 4.312 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccc4[nH]ccc4c3)nc3ccccc23)CC1 11913671 REHHCMMGFBAFES-UHFFFAOYSA-N 492.583 4.376 0 50 JIAA Cc1ccc(C(=O)N2CCC[C@@H](COc3cccc(CN(C)Cc4cnn(C)c4)c3)C2)s1 12154840 JPHAADTZPXTDRQ-OAQYLSRUSA-N 452.624 4.353 0 50 JIAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 12467325 IZTOTAQCKOFSRQ-FARCUNLSSA-N 469.744 4.336 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccncc3)cnc21 14752014 MVDJRSGPJFTVPW-UHFFFAOYSA-N 487.560 4.048 0 50 JIAA Cc1nc(CC(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)cs1 14752916 LGLWDCJUDCOMSG-UHFFFAOYSA-N 494.636 4.033 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NC[C@]3(c4ccccc4)CC3(C)C)CCC(=O)N2)c(F)c1 14884144 PECPQJATQLIDJV-SVBPBHIXSA-N 452.570 4.290 0 50 JIAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1)N1CCC[C@@H](c2ccccc2)CC1 15008000 OCMMYOGVLBLEST-YADHBBJMSA-N 471.601 4.458 0 50 JIAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OC(=O)c1ccccc1 16225516 PSGZDNXMPQISAO-GDNBJRDFSA-N 494.310 4.048 0 50 JIAA COc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1Cl 169755735 SAQNZOTVGFWSAC-KRWDZBQOSA-N 457.914 4.322 0 50 JIAA Cc1cc(OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 252695366 YVHAYTCMQXTSLA-MEMLXQNLSA-N 477.557 4.387 0 50 JIAA biogenic COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414200 RIUFCGCUOIQURT-NRFANRHFSA-N 488.540 4.053 0 50 JIAA O=C(c1cccc(Br)c1I)N1CCC(Nc2cccnc2)CC1 1875327607 BNLCTDVFPMPFNU-UHFFFAOYSA-N 486.151 4.165 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)(C)c3sccc3Cl)CC2)c(C)c1 1875354758 NZOQZFLXSJDZFB-UHFFFAOYSA-N 455.045 4.137 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 880279 AJJHBJJJODMRRN-UHFFFAOYSA-N 470.978 4.129 0 50 JIAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1ccccc1)Cc1ccccc1 1072674 ZTFIHBRNTWYFOE-HSZRJFAPSA-N 466.578 4.455 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1 1113080 DTVCGBAZBYVUER-UHFFFAOYSA-N 469.311 4.262 0 50 JIAA C[C@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccccc1)S(C)(=O)=O 2988927 TVQMCLOZJWFLBU-CQSZACIVSA-N 461.436 4.198 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8934363 YHRHWFJFEGCXJM-VOMPUTFMSA-N 473.381 4.105 0 50 JIAA O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 9720834 CWVICQQHBOCHPL-UHFFFAOYSA-N 465.259 4.200 0 50 JIAA COc1cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(SC)cc2)cc(OC)c1OC 12052539 MRCXBOWETFPKGQ-IBGZPJMESA-N 470.591 4.315 0 50 JIAA Cc1ccc2nc(C)cc(C(=O)NC[C@@H]3CCC4(CCN(C(=O)Cc5ccccc5)CC4)O3)c2c1 12158670 FJRRYDSLZIHDJL-QHCPKHFHSA-N 471.601 4.364 0 50 JIAA COc1cc(-c2cccnc2)cc2c1OCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2 12167361 QHYDRJSHYFCCDO-UHFFFAOYSA-N 464.465 4.359 0 50 JIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Br)cc1 13564523 XYXFTTCWUASWPB-ZHSNQQFMSA-N 483.399 4.172 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1 13960549 WNEDYCFARSSFRV-HFZDXXHNSA-N 476.621 4.109 0 50 JIAA CCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 14971326 BGAAOCZMQQHTMB-UHFFFAOYSA-N 453.970 4.285 0 50 JIAA CC[C@@H](C)n1cc(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14977109 XIGDEZGYABSQHV-OAQYLSRUSA-N 489.620 4.293 0 50 JIAA COCc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)cc(C)n1CCCc1ccccc1 14983614 INMUJXLWAMNBNA-UHFFFAOYSA-N 477.580 4.037 0 50 JIAA CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3Cl)CC2)c1 14991456 BFMHNTKCIMVULE-UHFFFAOYSA-N 499.055 4.355 0 50 JIAA O=C(c1cnc2scc(-c3ccccc3)n2c1=O)N1CCN(c2cccc(Cl)c2)CC1 16649365 JYHSLJRIPZKWLQ-UHFFFAOYSA-N 450.951 4.039 0 50 JIAA Cc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccc(F)cc2)c1=O 17299758 XYOGPZJRKLGLHI-UHFFFAOYSA-N 461.518 4.368 0 50 JIAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)c2ccc(OC(C)C)cc2)C1 20119067 FTPDBRRYIGTDGH-QFIPXVFZSA-N 484.666 4.016 0 50 JIAA COc1cc(Cl)c(CN2CCOc3ccc(CN4CCCC[C@@H]4CO)cc3C2)cc1OC 55042674 RYNRQPNECUOBDH-OAQYLSRUSA-N 461.002 4.099 0 50 JIAA O=C(Cc1ccc(Br)cc1)N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169753636 BLCBASDHAJNKOB-IBGZPJMESA-N 457.347 4.306 0 50 JIAA C[C@@]12N=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n3[C@@H](c3ccccc3O1)[C@H]2C(=O)c1ccccc1 390834840 GTANZZPIHHYXCQ-IGOFBUGVSA-N 486.980 4.222 0 50 JIAA C[C@H](Cc1nnc(SCC(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)o1)c1ccccc1 1875253306 ZJOZYENKZBOECF-HXUWFJFHSA-N 492.645 4.248 0 50 JIAA C[C@H](NC(=O)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)c1ccccc1 1875389216 GNBRRGSMCDQHPT-YJBOKZPZSA-N 456.472 4.197 0 50 JIAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1 1066034 UZHPPJZXLZJXSP-UHFFFAOYSA-N 497.314 4.089 0 50 JIAA COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc(Br)c1O 1166523 ASIKGFSYCAMQTJ-MFOYZWKCSA-N 462.321 4.391 0 50 JIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)cc1 2856248 WUFFOOBVUOJKRH-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA COc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@H]4C3=O)ccc2Cl)c(OC)c1 3014925 PUWSVHMSYAISAB-NOKWSWOQSA-N 454.910 4.145 0 50 JIAA O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 8442955 ZOGJMFMPMDVGNM-SFHVURJKSA-N 472.294 4.466 0 50 JIAA CCOC(=O)COc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 9731250 LDKCTMITVHIZKN-QHCPKHFHSA-N 480.546 4.037 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N[C@H](C)c2cccc3ccccc23)(c2ccccc2)C1=O 12184779 AGCSFQTXWIASBV-NGOKVRLYSA-N 458.558 4.141 0 50 JIAA COCc1c(C(=O)NCCc2ccc(OC)cc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12333774 BVYNWGJZVVQBIL-UHFFFAOYSA-N 477.590 4.135 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c1 19745486 QUBJCJSSOGOUOU-UHFFFAOYSA-N 483.591 4.310 0 50 JIAA Cc1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C 20036844 RCSGRUNNQATZRJ-UHFFFAOYSA-N 452.558 4.295 0 50 JIAA COc1cc(OC)cc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615284 RKMBUPHURGYGAD-HXUWFJFHSA-N 497.935 4.457 0 50 JIAA CN(Cc1n[nH]c2c1CCCC2)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 299787529 OSCQDAJQVTYOJX-AREMUKBSSA-N 462.569 4.412 0 50 JIAA O=S(=O)(Nc1ncns1)c1ccc(OCc2ccc(OC(F)(F)F)c(Cl)c2)cc1 1501054823 XOYPCMZEMYSCQC-UHFFFAOYSA-N 465.862 4.470 0 50 JIAA COc1ccc(CN(C(=O)[C@H]2C[C@H]2C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)c(OC)c1 1775965236 PPEOQTNQOPOWFM-YADHBBJMSA-N 492.503 4.380 0 50 JIAA O=C(c1c(F)ccc(S(=O)(=O)C2CCCC2)c1F)N1CCc2c(ncn2-c2ccc(F)cc2)C1 1875271215 DYEOQEKSGLIANY-UHFFFAOYSA-N 489.519 4.204 0 50 JIAA COc1cc(NC(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc2cccnc12 1875288194 QUYNESVDAQRTKM-QGZVFWFLSA-N 480.532 4.357 0 50 JIAA Cc1csc(CCCC(=O)N[C@@H](Cc2cc(Br)cc(Br)c2)C(=O)O)n1 2325876314 QRLCBJKNQXTETQ-AWEZNQCLSA-N 490.217 4.111 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 674121 XUARHMYUNWZXHS-WCQYABFASA-N 458.897 4.230 0 50 JIAA Cc1cccc(C)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 798461 ABLVRTHTYYGIAE-UHFFFAOYSA-N 470.522 4.048 0 50 JIAA Cc1cc(C)n(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)c(=O)c1 2786253 XALHRQVLXPDBBX-UHFFFAOYSA-N 495.383 4.352 0 50 JIAA CCn1c(SCC(=O)NCC(C)C)nnc1-c1cc(Br)c(Br)s1 2790982 CDXXBNNZYSSYAR-UHFFFAOYSA-N 482.267 4.416 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc2ccccc12 2817061 QHGSTUSTEKSIIN-UHFFFAOYSA-N 481.014 4.448 0 50 JIAA CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 2999206 PPLNTUPTAUJPET-UHFFFAOYSA-N 451.386 4.051 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC[C@H]1Cc2cc(F)cc(-c3cccnc3)c2O1 12124775 FXKDKHPWLPWTIK-HSZRJFAPSA-N 456.521 4.353 0 50 JIAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4ccc(C)s4)C3)cc2)CC1 14969103 SMAUAOUEWBEVJI-JOCHJYFZSA-N 485.650 4.262 0 50 JIAA O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC(NCCc3ccc4ccccc4c3)CC2)cc1 15006917 FRUXJXGJARZMJN-NDEPHWFRSA-N 484.644 4.039 0 50 JIAA O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CCN(c3ccccc3F)CC2)cc1 20293608 JGLNMNIETZWAOL-JOCHJYFZSA-N 468.956 4.272 0 50 JIAA CC(C)CN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)NC2CCCC2)C1 200581544 NXJNSHHOJBNHML-WIOPSUGQSA-N 458.666 4.133 0 50 JIAA CN1C(=O)C(F)=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(=O)NCc5nc6cccnc6[nH]5)CC[C@@H]4[C@@H]3CC[C@@H]12 1775953639 GBEUKTWTUSPHEE-IUTWCUIXSA-N 479.600 4.127 0 50 JIAA O=C(Nc1cnn(-c2ccc(Cl)cc2)c1)N1CCN(CCOc2ccc3c(c2)CCC3)CC1 1875359274 ZWAPIFJQWOEGTQ-UHFFFAOYSA-N 465.985 4.243 0 50 JIAA COc1ccccc1N1CCC[C@H](NC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)C1=O 2325826590 GISWUWIBDXUYER-DLBZAZTESA-N 453.436 4.323 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCC2 939156 IPFMZYKKUDPAGO-QGZVFWFLSA-N 454.548 4.063 0 50 JIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCc1ccccc1 2959129 QBBKLDMVBPIYPS-UHFFFAOYSA-N 473.392 4.003 0 50 JIAA CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccco3)C(=O)c3ccc(Cl)cc3)C2=O)cc1 2964640 QUJGZCGDOHPKAB-OAQYLSRUSA-N 452.894 4.306 0 50 JIAA COC(=O)c1cc(CNC(=O)c2sccc2C)cc(NS(=O)(=O)c2ccccc2Cl)c1 11912308 GAPDFMFCYCKZAX-UHFFFAOYSA-N 478.979 4.227 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccccc3C(F)(F)F)CCC(=O)N2)c(F)c1 11963545 DEYYFJUBPWFXPS-QHCPKHFHSA-N 466.475 4.483 0 50 JIAA Cc1csc(CNC(=O)[C@H]2CC(=O)c3sc(NC(=O)CCC4CCCCC4)nc3C2)n1 12035252 IPPPGYPUHREUFU-OAHLLOKOSA-N 460.625 4.269 0 50 JIAA COc1ccc(CN(C)C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCCC3)C2=O)cc1OC 12054825 LSFLHGQBFGLWEH-NDEPHWFRSA-N 496.579 4.221 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCc3cn4c(C)cccc4n3)c21 12151359 XTTLICYUVQUDEE-UHFFFAOYSA-N 488.592 4.088 0 50 JIAA O=C(NCCCc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12152181 RNDZPFBUPTUNBU-UHFFFAOYSA-N 464.573 4.453 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190235 YIFQSPOBXMGWIC-SSOJOUAXSA-N 465.550 4.089 0 50 JIAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cc(F)ccc4F)CC3)C2=O)cc1 14531798 GYZPOFBPQYTGPU-UHFFFAOYSA-N 471.548 4.428 0 50 JIAA COc1cccc(CCN[C@H]2CCc3c(sc4ncn(CCCc5ccncc5)c(=O)c34)C2)c1 14977106 DDGHEKRZIHXIOI-NRFANRHFSA-N 474.630 4.184 0 50 JIAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@H](c1cccnc1)N1CCCCC1 14986645 JVHRSHIVHBDAHO-FYYLOGMGSA-N 485.028 4.162 0 50 JIAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 101064967 VIJKHAXQSPYMBB-VOBQZIQPSA-N 484.346 4.414 0 50 JIAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(O)ccc4Br)[C@H]3C2=O)cc1 245257381 ZCRBJNOIEKTOBR-YPAWHYETSA-N 495.329 4.214 0 50 JIAA Cn1ccnc1[C@](O)(CCNC(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1)C(F)(F)F 920270731 LIEQJGHLYOVGSE-OAQYLSRUSA-N 493.873 4.089 0 50 JIAA CC(C)(C)Cc1noc2nc(C3CC3)cc(C(=O)N[C@@H](COCc3ccccc3)C(=O)O)c12 2325821009 QSVBYSRSPOEBJT-FQEVSTJZSA-N 451.523 4.089 0 50 JIAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)C1=CS(=O)(=O)CCC1 2325825463 QTRFJQDIWVFIJZ-HXUWFJFHSA-N 452.359 4.226 0 50 JIAA Cc1ccc(C2=N[C@@H]3C=C(NC(=O)COc4ccc(Br)cc4)C=C[C@H]3O2)cc1C 1204090 YMNZUXYMIQSKSL-NHCUHLMSSA-N 453.336 4.229 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)Cc2ccccc2)cc1C 2876813 BMTMQURSEHEJTB-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CC(=O)O)C1 4202268 XHEXEZVLDQGZFP-QGZVFWFLSA-N 466.534 4.332 0 50 JIAA in-vitro O=C(O)c1c(Br)c(Br)c(C(=O)O)c(Br)c1Br 4428460 PNXPXUDJXYVOFM-UHFFFAOYSA-N 481.716 4.133 0 50 JIAA CN(Cc1cccs1)C(=O)c1cc(NC(=O)[C@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11790845 CPFPAKVNDXJMRT-HXUWFJFHSA-N 452.580 4.292 0 50 JIAA CC[C@H]1c2cccn2CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 11839920 XKPQDIIXGIGPKC-CUNXSJBXSA-N 465.569 4.340 0 50 JIAA O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 12330015 PVPPKVMECSRGCD-DEOSSOPVSA-N 497.643 4.033 0 50 JIAA Cn1ncc(C(=O)Nc2ccccc2Br)c1C(=O)Nc1ccccc1Br 20616283 YHSUTWUXRLKHKF-UHFFFAOYSA-N 478.144 4.450 0 50 JIAA O=C1O[C@@H]2C=CC(Br)=CC2=C[C@H]1C(=O)N1CCS[C@@H]1c1ccccc1Cl 103216801 QDYYWRVDOIYOQW-YXJHDRRASA-N 452.757 4.231 0 50 JIAA Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)n1 216292412 ONLGQNURMPRXNY-QYOFDKIESA-N 460.959 4.341 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239284703 BXNCWHIJVVODIN-VVQSFYORSA-N 484.552 4.453 0 50 JIAA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 245229110 NMRMDEFPEGIYCU-XPWALMASSA-N 474.538 4.246 0 50 JIAA COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 245311643 PLTMZYFNWVYZGZ-YUMYIRISSA-N 473.508 4.028 0 50 JIAA COc1ccc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2cc3c(cc2O)OCO3)cc1 824654063 FZFVOOIUCXPABW-FQEVSTJZSA-N 479.529 4.028 0 50 JIAA biogenic C[C@H](NC(=O)[C@@](C)(O)CNCC1CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1875325927 GDTXDZLJRJRCBC-QYBDOPJKSA-N 455.574 4.176 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)cc1 716624 NOKGGHWKPMKNGM-UTNLWQBASA-N 465.505 4.003 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)s2)cc1 1120776 IIJZUOQZBUFPQS-UHFFFAOYSA-N 476.645 4.416 0 50 JIAA CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 2745487 NIFSVPZZEWMGAB-DEOSSOPVSA-N 477.517 4.023 0 50 JIAA Cc1nn(C)c(C)c1CN(C)C(=O)[C@@H](C)n1nc(C(F)(F)F)c(Br)c1C1CC1 2775140 MULRHDCSCQWTHB-LLVKDONJSA-N 462.314 4.112 0 50 JIAA O[C@H](CNC[C@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8677256 LAQAENADPYABIU-HZPDHXFCSA-N 482.216 4.449 0 50 JIAA aggregator CC1(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)CCCCC1 12247603 YSFWUCIANXDUHW-SANMLTNESA-N 480.634 4.299 0 50 JIAA O=C(NCCc1ccccc1)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 15002159 RVHBXYFNVNJAEX-UHFFFAOYSA-N 486.616 4.107 0 50 JIAA CCCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1 15636295 IQEVABMKEFLFJY-KKJHWOJFSA-N 463.494 4.188 0 50 JIAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cnn(C)c2C)CC1 23340519 XJLPMYLFLUVZJQ-NDEPHWFRSA-N 461.654 4.095 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)cc1 101905971 JUXVXGKFMYXHOU-YQQAZPJKSA-N 492.500 4.260 0 50 JIAA Cn1c(COc2ccc(Cl)cc2)nnc1N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1 1875333703 INDWQXYZMZDJSH-IBGZPJMESA-N 469.973 4.190 0 50 JIAA O=C(N[C@H](CO)c1cccc(F)c1)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1 2325861957 DNXQQQZJWNDQFH-AREMUKBSSA-N 467.504 4.144 0 50 JIAA Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)Cc1nc(-c2ccsc2)oc1C)C(=O)O 2325876812 BSNXCWIQSOUIHB-NRFANRHFSA-N 468.510 4.138 0 50 JIAA C[C@H](c1ccccc1)N1C(=O)C(=Cc2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1103704 LIDBKHGKUNZCOW-SJLPKXTDSA-N 492.626 4.248 0 50 JIAA O=C(Nc1ccc(I)cc1C(=O)N1CCOCC1)c1cccc2ccccc12 2841857 DNWBCPJSMSLVGY-UHFFFAOYSA-N 486.309 4.169 0 50 JIAA O=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 8589040 QUVUIPJRLMBMEL-UHFFFAOYSA-N 456.933 4.323 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@@H](C)c3nc(C)cs3)c21 11782902 HSRJZWMQVOWSHR-HNNXBMFYSA-N 483.619 4.421 0 50 JIAA CC1(C)C[C@H](NC2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)CC2)CCO1 12150327 ZWFRWSCNFIQITL-OAQYLSRUSA-N 451.567 4.184 0 50 JIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)CC2 14888554 WYXAGZGOUVIXLF-QFIPXVFZSA-N 451.998 4.144 0 50 JIAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O 14978122 FTLPOIFHULTKDU-QHCPKHFHSA-N 457.574 4.056 0 50 JIAA COc1ccc(OCCOc2ccc(Br)cc2/C=C2\SC(=O)NC2=O)cc1 15800563 YYLOSAJVDKTXQK-BOPFTXTBSA-N 450.310 4.239 0 50 JIAA CCOc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 16447892 JLLUVUCNTRQVHA-GOSISDBHSA-N 477.380 4.242 0 50 JIAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)[C@H]2Cc4ccccc4O2)C3)cc1OC 19841788 ZTNPHIZGCMXTIQ-RUZDIDTESA-N 461.514 4.104 0 50 JIAA CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)n(C)c2cc(Br)c(O)cc12 55501699 LTEMTZDHGAVKOB-UHFFFAOYSA-N 472.383 4.145 0 50 JIAA COc1ccc2c(C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)cc(=O)oc2c1 824528279 ROQBUDSNLAOYOC-UHFFFAOYSA-N 486.318 4.287 0 50 JIAA biogenic Cc1cc(-c2cn(Cc3ccoc3C(=O)O)nn2)cnc1C(=O)N1CCC[C@@H]1CC1CCCC1 1875355130 AZKGCGJYYLUYFS-HXUWFJFHSA-N 463.538 4.173 0 50 JIAA O=c1c2ccccc2nc(SCc2nc(O)c3cc(Br)ccc3n2)n1-c1cccnc1 1875362547 JOKHEJZLOQZBDS-UHFFFAOYSA-N 492.358 4.484 0 50 JIAA Cc1nc2cc(C(=O)OCc3nn(C)c(Cl)c3I)ccc2n1C1CC1 2325824546 GCPPYVHXDSSMQO-UHFFFAOYSA-N 470.698 4.028 0 50 JIAA O=S(=O)(Nc1ccccc1NS(=O)(=O)c1sccc1C1CC1)c1ccc(F)cc1 2325866113 ABFMSCWNICVJCR-UHFFFAOYSA-N 452.554 4.366 0 50 JIAA COc1cc(CNc2ccc(OCc3cccnc3)cc2C)ccc1OCCN1CCOCC1 2325878330 LJGPLEQJLOSICX-UHFFFAOYSA-N 463.578 4.301 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 824171 MMPPBZJZGPWXDF-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836791 JQOPOTAAZBPDEY-CQSZACIVSA-N 453.178 4.458 0 50 JIAA COc1cc(Cl)c([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC 2482038 LSXKPNCJVZJHNH-HXUWFJFHSA-N 458.927 4.375 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2cccs2)CC1 12451542 REABLYNIAHGYHR-LTDXDOBXSA-N 462.619 4.117 0 50 JIAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14754655 YIOOVLWSYXUXQJ-UHFFFAOYSA-N 489.641 4.314 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN([C@@H]2CCc3ccccc3C2)CC1 14964569 VYUFWHRSHMERCR-IAPPQJPRSA-N 456.634 4.373 0 50 JIAA COC(=O)[C@H](CCSC)NCc1cc2cc3c(cc2nc1OCc1cccnc1)CCC3 14998271 BNABLVJTIAMHAP-QFIPXVFZSA-N 451.592 4.082 0 50 JIAA CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCCCC3)c2C(=O)Nc2cccc(C)c2)C1 16247872 YWSKEZZCBMFTTE-UHFFFAOYSA-N 484.622 4.248 0 50 JIAA COc1ccccc1-c1noc(C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)n1 16475508 HQYVROYWHUHHQA-UHFFFAOYSA-N 484.397 4.138 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccs1 238882261 CXWXJQNYQRSNIU-ZLAVIKKFSA-N 484.599 4.315 0 50 JIAA Cc1c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)cccc1-c1nnc2n1CCCCC2 917676744 JWEXDJCGDXEVEP-NRFANRHFSA-N 469.589 4.460 0 50 JIAA CC[C@@H](NC(=O)N1CCN(CCCc2nc(Cc3ccccc3)no2)CC1)c1cccs1 1875254141 YGGCNSKNPRAXPL-HXUWFJFHSA-N 453.612 4.133 0 50 JIAA O=C1C[C@H](C(=O)N2CCC[C@@H]2c2nnc3ccccn23)CN1c1ccc2c(c1)Cc1ccccc1-2 1875254338 FPUOZINWFLSKGN-GBXCKJPGSA-N 463.541 4.017 0 50 JIAA COc1ccc2c(c1)[C@@H](NC(=O)c1cccc(N=c3cncc[nH]3)c1)CCN2C(=O)OC(C)(C)C 1875351524 ZJLWCHGTBMJTIR-NRFANRHFSA-N 475.549 4.267 0 50 JIAA CS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)cc1 2325725399 CFMNJUMSOHOHAU-UHFFFAOYSA-N 454.676 4.360 0 50 JIAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 642093 MZCGVOXFYRNAMJ-UHFFFAOYSA-N 450.560 4.336 0 50 JIAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(Cl)cc2)cc1 857024 AIJNCVPZDVPOGM-UHFFFAOYSA-N 456.995 4.198 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(C)cc1 980254 WKIWMFYZKIYUBG-UHFFFAOYSA-N 496.585 4.323 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1C 1057342 YEWWAHMHJSYCQN-UHFFFAOYSA-N 456.486 4.062 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(C(C)C)cc2)cc1 1172400 HLDFODRWQHTXGI-UHFFFAOYSA-N 465.575 4.051 0 50 JIAA Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 2866991 NHLDPANJMWQWFS-UHFFFAOYSA-N 483.903 4.399 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)c(Cl)c3n2)cc1 4068301 HZWGWQPOXHAEOH-UHFFFAOYSA-N 478.862 4.094 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1ccc3ccccc3c1)C2 11972237 OQVIOTBNPDSIBU-UHFFFAOYSA-N 479.536 4.400 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)COc3ccccc3)C2)n1 14974787 ANHZXJYQCOBGPF-LJQANCHMSA-N 495.576 4.333 0 50 JIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2ccc(OC)c(OC)c2)CC1 14982380 YOWUNLYSRNGHKV-UHFFFAOYSA-N 492.620 4.171 0 50 JIAA O=C(NCc1ccsc1)c1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O 14996354 DRWABNZBDGMLDH-NLJOTIRTSA-N 477.630 4.019 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5C)CC4)c3C2=O)cc1 15006029 DXZUGDBCECHHGJ-UHFFFAOYSA-N 455.558 4.122 0 50 JIAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1ccccc1Br 136171553 LCLSABAEKAAFLP-PCCBWWKXSA-N 465.303 4.206 0 50 JIAA COc1cc(-c2nc(-c3c[nH]c4cccc(C(=O)O)c34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526479 IZGBHOUTSIYYKS-UHFFFAOYSA-N 473.441 4.272 0 50 JIAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@H](c3ccc(F)c(Cl)c3)C3CC3)c2)CC1 1875326530 KHOIKCIXHCHOKS-QFIPXVFZSA-N 495.020 4.078 0 50 JIAA C[C@@H](c1cnn(C)c1)N(C)c1nnc(CC(C)(C)C)n1CCc1ccc(OCC(F)(F)F)nc1 2325843041 RGAUZCROHOXRFF-INIZCTEOSA-N 479.551 4.376 0 50 JIAA Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1 1077489 HDJKLGFWMXZGDX-UHFFFAOYSA-N 461.391 4.427 0 50 JIAA Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)c(C)c2cc1C 1111792 LJOBMOVTILAWGB-IRXDYDNUSA-N 456.564 4.408 0 50 JIAA Cc1cccc(CN(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1154021 QNXBLTCXOYMFBL-UHFFFAOYSA-N 456.995 4.498 0 50 JIAA O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccccc1I 1178399 OWAVZRYGJYZEEL-UHFFFAOYSA-N 468.250 4.344 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 2813678 CMDIILWKWLGKRD-UHFFFAOYSA-N 472.950 4.254 0 50 JIAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCC(C(N)=O)CC2)C1 8387244 FCFYREQYWSULKU-HNNXBMFYSA-N 457.596 4.082 0 50 JIAA O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 8685282 FAOJSLLJJGUASI-UHFFFAOYSA-N 492.988 4.097 0 50 JIAA O=C(NC[C@@H]1CCC2(CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)O1)c1ccco1 11782472 UIJJQNBLFPFWNA-FQEVSTJZSA-N 454.958 4.267 0 50 JIAA C[C@@H](NC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)c1ccco1 11838476 ZMXNIXBDZHSTDC-HXUWFJFHSA-N 490.604 4.413 0 50 JIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3coc4ccccc4c3=O)CC2)n(C)n1 11841199 VNZUJBSKZYXONY-SANMLTNESA-N 498.627 4.430 0 50 JIAA COCc1c(C(=O)NCc2ccc(OC)c(OC)c2)c(=O)cc(C)n1Cc1cccc2ccccc12 11869313 IBONFRYVMVHAJE-UHFFFAOYSA-N 486.568 4.452 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@H]2c2ccccn2)(c2ccccc2)C(=O)N1Cc1cccs1 11913614 FPTDTQPCNRKGFL-WNCULLNHSA-N 473.598 4.484 0 50 JIAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cccc(Cn4cccn4)c2)CC3)cc1Cl 11969552 HQINRUMCTYAHBM-NRFANRHFSA-N 478.980 4.474 0 50 JIAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)c1ccc2c(c1)OCCO2 12218880 SEKZZMXSMNIEKE-UHFFFAOYSA-N 498.539 4.318 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NC4CCCCC4)C3)c2C1=O 12243213 JBGAOVQKNLOBEM-DLBZAZTESA-N 466.607 4.166 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 12247233 HJJPZWMGUPZVKZ-NDEPHWFRSA-N 486.547 4.029 0 50 JIAA COc1ccccc1CNc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc2c(C)cccc12 12333173 RZNZFUDGXYKDQS-UHFFFAOYSA-N 471.561 4.110 0 50 JIAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](NCc1nc3ccccc3s1)CC2 14749240 XYEAAABRVYTRED-SFHVURJKSA-N 451.640 4.422 0 50 JIAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 18244908 QKRIWOPFVMXZHB-ROUUACIJSA-N 487.339 4.193 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)cc2F)CN1Cc1ccc(Cl)cc1 32537310 QIWTZWKVGBVEJJ-UPVQGACJSA-N 470.951 4.062 0 50 JIAA COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)cc(OC)c3)cc2)cc1 170626719 NEDFOPLKUXBGMD-UHFFFAOYSA-N 488.587 4.244 0 50 JIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccccc1Cl 245254791 BZLWMYVSAZFXPX-SVDYXZQUSA-N 452.913 4.346 0 50 JIAA O=C(C[C@@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O)Nc1cccc(Cl)c1 1848442452 QWUIJQALSHUASE-CYBMUJFWSA-N 462.362 4.474 0 50 JIAA O=C1C[C@H](Cc2ccc(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)cc2)C(=O)N1 1875328157 BOELHBXRPWBULO-KRWDZBQOSA-N 482.462 4.226 0 50 JIAA CCc1c(-c2ccc(Br)cc2)n[nH]c1NS(=O)(=O)c1ccc(OC)cc1F 1875336216 WPCRHJNWDSFBPG-UHFFFAOYSA-N 454.321 4.350 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)N2CN(c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 636378 QAHLTRMQEBOXQH-UHFFFAOYSA-N 459.531 4.201 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccccc2)c(C)c1 707411 WQMDDCNAYUWQRZ-DEOSSOPVSA-N 470.616 4.006 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCCC2 919728 USYUAOFZCZJSKC-XHDPSFHLSA-N 479.484 4.428 0 50 JIAA O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)N1CCOCC1 955565 KOKXHIROCDSGEF-UHFFFAOYSA-N 450.383 4.072 0 50 JIAA CCOC(=O)C1=C(CSc2nc3cc(C)ccc3[nH]2)NC(=O)N[C@H]1c1cc(C)ccc1C 1068914 OZNXNKPVOUMPIW-NRFANRHFSA-N 450.564 4.452 0 50 JIAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Br 1109645 AUULJSLTDXWZLI-UHFFFAOYSA-N 484.350 4.265 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(C)ccc2C)cc1 1173189 QMJRHEKPYUKDMR-UHFFFAOYSA-N 452.532 4.175 0 50 JIAA CCc1ccc(N2CCN(C(=O)c3cc4cc(Br)cc(OC)c4oc3=O)CC2)cc1 1421231 IJQHSODHCJERCB-UHFFFAOYSA-N 471.351 4.089 0 50 JIAA COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 8597349 FKBUBRDJGJOOSM-UHFFFAOYSA-N 454.331 4.499 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@@H](C)Oc1ccccc1 11788699 RQSQKAWBXUSFEO-GOSISDBHSA-N 456.502 4.381 0 50 JIAA O=C(Cc1cccs1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 11841837 JRPVABMGFABXJM-UHFFFAOYSA-N 463.603 4.150 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(Cc1cccn1-c1cccnc1)CC2 12099261 NFZWTDDIQJZGHG-MHZLTWQESA-N 484.644 4.339 0 50 JIAA CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN(C)[C@@H](C)c1cc(-c2ccccc2)[nH]n1 12150376 NDFWDIIONWMNES-SFHVURJKSA-N 487.560 4.403 0 50 JIAA COc1ccc([C@@H](C)N(C)Cc2nc(N3CCCN(C(C)=O)CC3)c3cccc(C)c3n2)cc1 12244816 AMOYLEUUQMOLFU-HXUWFJFHSA-N 461.610 4.198 0 50 JIAA COc1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c2ccccc12 12281612 RMYYVMFROHMOQO-RUZDIDTESA-N 473.577 4.218 0 50 JIAA Cn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)C[C@@H]2c1ccc(OCc2ccccc2)cc1 12427741 VHZKFAVOKKYWQC-HXUWFJFHSA-N 450.498 4.239 0 50 JIAA CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 138824997 NJNHMQHWMOVCTF-HNBVOPMISA-N 457.548 4.415 0 50 JIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4C[C@H]4CCCO4)c3N2)cc1 245241302 ZXVCMIYSNOQORB-HYVNUMGLSA-N 480.516 4.278 0 50 JIAA C[C@H]1c2cc3c(cc2CCN1[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)OCCCO3 245325627 GRPZIRYHAHMQKL-LIRRHRJNSA-N 460.452 4.118 0 50 JIAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)c1 483863493 HHJNIENDJDSTCW-QGZVFWFLSA-N 475.570 4.354 0 50 JIAA O=C(NC1(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CC2)CCCC1)c1ccc2n[nH]cc2c1 2325707471 TZEJLEBXNVEYJU-UHFFFAOYSA-N 470.495 4.472 0 50 JIAA COc1ccc(-c2cc(NC(=O)c3ccc(=O)n(-c4cnn(C)c4)c3)ccc2OC(F)F)cc1 2325770811 AGZOJISBLCCIPP-UHFFFAOYSA-N 466.444 4.100 0 50 JIAA CC[C@H](C(=O)NCCNC(=S)N[C@H]1CCc2ccccc21)c1ccc(Br)cc1 2325861862 AQABCNMGPOFNHA-ICSRJNTNSA-N 460.441 4.211 0 50 JIAA CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 665864 QACXUSZAFGNSJD-UHFFFAOYSA-N 451.548 4.172 0 50 JIAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCOCC1 1065388 FVBLPTBROHGKMT-UHFFFAOYSA-N 484.803 4.075 0 50 JIAA O=S(=O)(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccc(I)cc1 1180867 VPDGQZKXNYNFHA-UHFFFAOYSA-N 475.311 4.407 0 50 JIAA CC(C)(C)c1cc(CCC(=O)NCCN2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O 1193709 OXYLNGUMLLFLGC-UHFFFAOYSA-N 450.579 4.332 0 50 JIAA COCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2755342 BVCBDDCXBSAZHB-VXGBXAGGSA-N 481.700 4.336 0 50 JIAA COc1ccc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2874280 YHQGUVUHYGCXBQ-IBGZPJMESA-N 473.352 4.476 0 50 JIAA COc1ccc(CCNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 3005537 LTNPJRGLCGFOQQ-UHFFFAOYSA-N 490.984 4.038 0 50 JIAA Cc1cc(C)cc(C[C@H](C(=O)Nc2ccc(I)cc2)[C@@H](C)C(=O)O)c1 8425709 AXJMJFPGKOCYGM-KDOFPFPSSA-N 451.304 4.426 0 50 JIAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1 9762804 DKYZNJLZXVMXNP-UHFFFAOYSA-N 451.548 4.268 0 50 JIAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)C1 11786611 IZWJTQAQQAVBDY-GOSISDBHSA-N 479.606 4.300 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1csc(C(C)=O)c1)CC2 12098041 DLRARTPBGUDRBC-RPWUZVMVSA-N 489.597 4.019 0 50 JIAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 12381057 XVUHOGNZFLRHAE-NNLQFVHNSA-N 492.912 4.094 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2cccc(C(=O)O)c2)cc1 15768219 DTWPZEXMIUUJEI-FYJGNVAPSA-N 450.878 4.456 0 50 JIAA NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2F)cc1 19922718 WXHAMWYRTOAPAH-UHFFFAOYSA-N 493.398 4.147 0 50 JIAA Cc1ccc(OCC(=O)NC[C@H]2CCC[C@@H](CNC(=O)COc3ccc(C)c(C)c3)C2)cc1C 20394861 QEAGUPZNRKDYBT-PSWAGMNNSA-N 466.622 4.417 0 50 JIAA O=C1[C@@H]2ON(c3ccc(Br)cc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1C1CCCCC1 101910881 JNFUVUMHVIBJRM-HSALFYBXSA-N 456.340 4.023 0 50 JIAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 245256630 SAZJSMWBOZPESK-IYARVYRRSA-N 451.007 4.481 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cccc(Cl)c2)cc1 2838056 AZYLZKATIBSAML-KRWDZBQOSA-N 458.967 4.421 0 50 JIAA Cc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1 8607158 CGGVDUHETWFBQQ-UHFFFAOYSA-N 462.531 4.192 0 50 JIAA COc1ccc(CC(=O)n2nc(NCc3ccccc3)nc2NCc2ccccc2)cc1OC 9933345 VRJKOAKAFDWOPY-UHFFFAOYSA-N 457.534 4.402 0 50 JIAA Cc1ccc(F)cc1CNC(=O)c1cc(NC(=O)[C@@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11969556 IZNHFJYDMARHTL-QFIPXVFZSA-N 464.541 4.336 0 50 JIAA CCOC(=O)c1cnn(-c2ccccn2)c1CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 12191434 KYQBZNSRFGMBGM-QHWMMSMNSA-N 460.578 4.096 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@@H](C)C5)C4)c3C2=O)c1 12243696 ZSBKVMKMDDIVHE-IRLDBZIGSA-N 489.616 4.009 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cc4ccccc4o3)cnc21 14535739 RPTZSGORDQMTED-MRXNPFEDSA-N 462.506 4.176 0 50 JIAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NC(C)C)cc12 14744158 SEEZNNDCDHIIHL-UHFFFAOYSA-N 477.565 4.342 0 50 JIAA O=C(NC1CCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14754052 JTTKXFZUMYJCSF-XZOQPEGZSA-N 461.606 4.017 0 50 JIAA CC[C@@]1(C2CCN(Cc3ccccc3Cl)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 14878635 KQRYBYJCOCSMEP-VWLOTQADSA-N 469.969 4.182 0 50 JIAA COCc1c(C(=O)N(C)Cc2cccc(OC)c2)cnn1-c1nccc(-c2cc(C)sc2C)n1 14988784 HXFWNKLDLKXHID-UHFFFAOYSA-N 477.590 4.435 0 50 JIAA CC1(C)C[C@](CCNC(=O)CC[C@@]2(Cc3ccco3)CCC(=O)N2)(c2ccccc2)CCO1 14991668 RYSLLPDDQXLPGX-SXOMAYOGSA-N 452.595 4.284 0 50 JIAA CC(C)c1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccco2)n1 15001085 TYFMUWPMMVQHKZ-QHCPKHFHSA-N 496.615 4.361 0 50 JIAA COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 15343796 LKLVZNCBRZURIS-UHFFFAOYSA-N 479.602 4.075 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1 18143312 QFYNHSIJRAZEIP-RUZDIDTESA-N 456.542 4.492 0 50 JIAA COc1cccc(CN(C)[C@@H]2CCc3c(sc4ncn(CCCOC(C)C)c(=O)c34)C2)c1 20539015 WUCFLLJNGRQMDX-LJQANCHMSA-N 455.624 4.271 0 50 JIAA O=C(O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCc1ccccc1 25782131 GNBVOVLCIBZKIQ-IBGZPJMESA-N 474.513 4.295 0 50 JIAA biogenic COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(F)c5)CC4)c3CO2)cc1 169758794 BFGWFCNWFNFQLG-XMMPIXPASA-N 492.551 4.102 0 50 JIAA CC(C)N1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)C1=O 253393258 KIOVFKOJEDQGOG-UFGOPQKESA-N 496.614 4.132 0 50 JIAA COC(=O)N1CCC[C@H](NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)C1 726553899 IBRIDAZLDKZYIP-INIZCTEOSA-N 469.339 4.020 0 50 JIAA Cc1cnn(-c2ccc([C@@H](C)NC(=O)NCc3cccc(OCC(F)(F)F)n3)cc2F)c1 1875333388 QXJUYAQAZJTYLM-CQSZACIVSA-N 451.424 4.216 0 50 JIAA CC[C@@H](C)n1cnc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)N2[C@@H](C)CCC[C@H]2C)c1 2325823996 KVRZTHSHQXVALL-ZACQAIPSSA-N 478.615 4.075 0 50 JIAA COc1cc(C=O)cc(I)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 668919 LEGNAUXYZXVGOD-UHFFFAOYSA-N 479.192 4.149 0 50 JIAA Cn1cnnc1S[C@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 921813 REKTYARKPPJXLR-PMACEKPBSA-N 456.980 4.488 0 50 JIAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccc(F)c2)cc1 1080819 OESVLGBKBJUCDV-LOSJGSFVSA-N 451.494 4.425 0 50 JIAA COc1cc(C(=O)N[C@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc(OC)c1OC 1187767 WKEJVIMYICDTEO-QGZVFWFLSA-N 492.812 4.125 0 50 JIAA C[C@@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1 1454969 YLVSCBZHYVVCFQ-NNJMVLNLSA-N 452.938 4.113 0 50 JIAA CCOc1cc(/C=C2/N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)ccc1OC(=O)c1ccco1 2076366 DYINNYDNWNVNJU-GZTJUZNOSA-N 493.468 4.268 0 50 JIAA O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2 2197361 FKWUWXLJRVIEGP-UHFFFAOYSA-N 468.560 4.074 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C)sc2c1CCCC2 2848507 VMHDEKRPLHRTBO-UHFFFAOYSA-N 456.593 4.330 0 50 JIAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 2861789 XGJKLUGGXLEMGL-UHFFFAOYSA-N 450.764 4.413 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc(Oc2ccccc2)cc1 2991333 QKRCXNVHYQPJHE-UHFFFAOYSA-N 456.589 4.153 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)(c2ccccc2C)C1=O 11788400 UUYMFAHFTYBFRL-ZBAJWAEMSA-N 476.617 4.261 0 50 JIAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)Cc2csc(C)n2)C3)cc1 11813649 QOOYURLLRVTKAZ-IBGZPJMESA-N 456.951 4.221 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccc(F)cc2)C4)c1 12123721 VWUJBQLAKDNDBG-HXUWFJFHSA-N 463.578 4.344 0 50 JIAA O=C(c1ccc(N2CCC(NCc3ccc(OC(F)(F)F)cc3)CC2)cc1)N1CCC[C@H](CO)C1 12152675 HWHINRSGBIDJJR-FQEVSTJZSA-N 491.554 4.188 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12164017 MKMLVUVRZZOBSC-WXVAWEFUSA-N 469.626 4.106 0 50 JIAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1coc3ccc(C)cc3c1=O)CC2 14752799 IZIWESQIEQQXSI-UHFFFAOYSA-N 457.530 4.081 0 50 JIAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](NCc1nc(-c3ccccc3)cs1)CC2 14755401 QEAMGPMMHNDUDN-GOSISDBHSA-N 461.591 4.056 0 50 JIAA O=C(c1cc(-c2cccc3c2Oc2ccccc2S3)cc(-n2cnnn2)c1)N1CCOCC1 15002312 HOLOYRYAMAXELU-UHFFFAOYSA-N 457.515 4.059 0 50 JIAA CCCN(CC1CC1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2nccs2)C3=O)C1 15002982 HYLIURNHXIQCGG-PKOBYXMFSA-N 480.634 4.365 0 50 JIAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 16225195 JDOMLBSQIZDVQR-UHFFFAOYSA-N 472.950 4.330 0 50 JIAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 18244906 QKRIWOPFVMXZHB-HDICACEKSA-N 487.339 4.193 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccsc3)c2=O)=N1 32115798 SSTIKFREZBPLRI-WVWKGNOCSA-N 475.570 4.075 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc3nccnc3c1)C2 299755796 DTZFURYBHKMEKO-UHFFFAOYSA-N 483.597 4.184 0 50 JIAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCC[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 334160456 FCOBQXLHJFKZHK-NZQKXSOJSA-N 479.939 4.258 0 50 JIAA COC(=O)Nc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 917170592 OMLOWCBJHRFNNE-UHFFFAOYSA-N 492.532 4.112 0 50 JIAA Cc1c(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)[nH]c2c1C(=O)CCC2 1857698964 CKQLHJXOOIDNRA-QFIPXVFZSA-N 491.632 4.471 0 50 JIAA O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cc(O)ccc1C(F)(F)F 1875342378 ONXAXVHBGZSRHW-UHFFFAOYSA-N 494.447 4.235 0 50 JIAA C[C@@H](NC(=O)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)c1ccccc1 1875389213 GNBRRGSMCDQHPT-CRAIPNDOSA-N 456.472 4.197 0 50 JIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1 676958 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DAUHXMHLKYMDNE-NBGIEHNGSA-N 470.569 4.174 0 50 JIAA Cc1cc(O)nc(N2CCC(N=c3cc(-c4cc(Br)ccc4F)nc(Cl)[nH]3)CC2)n1 2325824504 DUMDWTABOLJSLE-UHFFFAOYSA-N 493.768 4.005 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)NC[C@H]1CCCO1 630239 ULOFFUPWELRQFL-QGZVFWFLSA-N 469.632 4.103 0 50 JIAA COc1ccc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1COc1ccc(Cl)cc1 653314 YLKJHCDPPBSFFC-HXUWFJFHSA-N 460.811 4.348 0 50 JIAA Cn1cc(I)c(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)n1 2798269 LLKBIFBLTDEESM-JTQLQIEISA-N 492.390 4.495 0 50 JIAA COc1cc2c(cc1OC)CN(C(=O)c1sc3ncnc(NCCc4ccccn4)c3c1C)CC2 11790681 MGIUDEGMVRBZRW-UHFFFAOYSA-N 489.601 4.265 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CSc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 12042733 UAUBGGOERNBOHW-SANMLTNESA-N 490.673 4.292 0 50 JIAA CC(C)C[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O 12382136 NJHSLLSWBNFJNQ-GQEMFKIVSA-N 493.785 4.489 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1cc(C(C)C)on1)CC2 14879762 ZLNLBCYYEOMGKB-RPBOFIJWSA-N 488.588 4.257 0 50 JIAA CCCCc1nc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c[nH]1 15070593 XDPWLVFOILPYTO-DEOSSOPVSA-N 451.659 4.089 0 50 JIAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)o1 19800291 GTJIFPKPFXZTAY-GFCCVEGCSA-N 471.591 4.455 0 50 JIAA O=C(O)COCCN1CCN(CCCCOc2ccc(/C=C/c3ccc4ccccc4n3)cc2)CC1 43761425 QDZRSRZFCDIYRK-YRNVUSSQSA-N 489.616 4.283 0 50 JIAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[C@@H](c5ccccc5)C[C@H]43)C2=O)cc1 248142913 QTUZRAUXMNMSGL-ONPZBIKISA-N 481.552 4.273 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1 1565508415 CNJOKFCVGADATG-UZGGCZOTSA-N 473.617 4.224 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H]3C[C@H](C(F)(F)F)Oc4ccccc43)CCSCC2)o1 1776111931 YARGNXYNEKCZHK-CRAIPNDOSA-N 483.508 4.380 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)c2ccc(N(C)C)cc2)cc1 992829 BYCBWEFIHPSSAQ-RUZDIDTESA-N 450.560 4.499 0 50 JIAA Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 1158196 XSFQDTANACCONT-UHFFFAOYSA-N 451.386 4.105 0 50 JIAA Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 2176056 QVXCAECUQMNRIY-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA COc1ccc(CCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 2818325 LTWFOPHRJAXVQJ-IBGZPJMESA-N 498.601 4.010 0 50 JIAA COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1 8605380 XCYGWMYZAUTJIT-UHFFFAOYSA-N 474.579 4.160 0 50 JIAA O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)Cc1ccccc1 9731442 UNJNXVHIFRJYPO-UHFFFAOYSA-N 466.578 4.455 0 50 JIAA O=C(NCc1cc(-c2ccccc2)on1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 11967363 VFXUFYOZXGBLAD-UHFFFAOYSA-N 474.561 4.175 0 50 JIAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc3nsnc3c1)CC2 14540083 LACKWGZOWBRDNT-UHFFFAOYSA-N 489.645 4.114 0 50 JIAA CCc1ccc(CN2CCC([C@@]3(Cc4ccccc4)NC(=O)N(Cc4cccnc4)C3=O)CC2)o1 14980377 LYKFSWYQYTVZPG-MUUNZHRXSA-N 472.589 4.183 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(OCC)c(OC)cc1Br 15857105 IOLBULKGAWKCNC-HXUWFJFHSA-N 475.339 4.185 0 50 JIAA Cc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1C 20467786 LURZHJJZHSLWAL-UHFFFAOYSA-N 452.555 4.227 0 50 JIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3OC)C2)c1 170615286 PLMBLYSMPOIAAG-HSZRJFAPSA-N 452.532 4.252 0 50 JIAA COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nn32)cc1 239296809 DKHWYTWYSWXJAQ-SJBKTWHCSA-N 487.947 4.452 0 50 JIAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6Cl)[C@@H]45)[C@H]3C2=O)cc1 252430807 LCRTZITZJGNXKP-VIHNZTOISA-N 485.323 4.093 0 50 JIAA Cc1ccc(NC(=O)N2CCN(CC(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)CC2)cc1 1351176457 VEBNQKIXBFFGRO-MHZLTWQESA-N 468.601 4.319 0 50 JIAA O=C(NCc1cnc2c(c1)OCO2)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302493 SJKLFICMMKCXPO-QHCPKHFHSA-N 477.392 4.315 0 50 JIAA Cc1cc(C)n(CCc2nc(-c3cccc(NC(C)(C)C)n3)nn2C[C@@H]2COc3ccccc3O2)n1 1875349039 KUIXZTXZUFPPJN-HXUWFJFHSA-N 487.608 4.447 0 50 JIAA O=C([C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@@H]1c1cc(F)cc(F)c1F 2325877131 JYZXZJYQMSBMTD-SELNLUPBSA-N 464.484 4.497 0 50 JIAA CCOc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 645996 NNGQYOBAYLAZKN-UHFFFAOYSA-N 450.988 4.193 0 50 JIAA O=S(=O)(CN(CS(=O)(=O)c1ccccc1)c1ccc(Br)cc1F)c1ccccc1 898034 XMFZMPOOOGFCRZ-UHFFFAOYSA-N 498.395 4.257 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 921530 IBPMTRCBQBQCMH-UHFFFAOYSA-N 450.944 4.031 0 50 JIAA COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(C)ccc1C 1141204 RMDKTDSXMKTOTF-UHFFFAOYSA-N 465.546 4.076 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1 1174475 CZFWPQMVBXZWJD-UHFFFAOYSA-N 461.547 4.263 0 50 JIAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCN2CCC[C@H]2C1 2776759 JUYIAEJUDCFWSB-HNNXBMFYSA-N 483.416 4.110 0 50 JIAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(OCC(N)=O)cc1)N(Cc1ccccc1)C3=O 2859413 GITCLUICVVJSPQ-RUZDIDTESA-N 468.509 4.019 0 50 JIAA COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(C)cc(Br)cc32)ccc1O 8431350 RSVKRCYNKVEOOV-UHFFFAOYSA-N 470.319 4.472 0 50 JIAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9892548 URJBJRYUEOKMEE-HSZRJFAPSA-N 464.587 4.305 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCCc3ccccc3Cl)c21 11789549 AYEOGLHIANEGAM-UHFFFAOYSA-N 491.979 4.329 0 50 JIAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](N(C)Cc1nc(-c3ccccc3)cs1)CC2 14538173 NZJAEPSZEVJTJS-LJQANCHMSA-N 475.618 4.398 0 50 JIAA O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O)c1ccc(F)cc1 19939350 PYQVRSUKCOVDSL-QHCPKHFHSA-N 455.411 4.303 0 50 JIAA O=C(N[C@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 28631265 AZBCBZPTQNYCPF-AREMUKBSSA-N 467.525 4.466 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5cccc(Cl)c5)CC4)c3CO2)cc1 169758787 MUKSGNBTOWAWAQ-QHCPKHFHSA-N 494.979 4.308 0 50 JIAA COc1ccc([C@@H](CC(=O)NC2CCCCCC2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585705 LNONEEJYOZISHV-GOSISDBHSA-N 459.539 4.041 0 50 JIAA biogenic O=C(O)c1ccc(-c2csc3ccccc23)nc1N1CCC(N2CCC[C@@H](CO)C2)CC1 299801673 ZUTQLCZNDNROOM-QGZVFWFLSA-N 451.592 4.335 0 50 JIAA COc1ccc2cc1OCCCN(C(=O)c1ccccc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857702956 JUWOQLBDUUCKFA-UHFFFAOYSA-N 497.595 4.351 0 50 JIAA Cn1nc([C@@H]2CCCOC2)cc1NC(=O)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(F)c1 1875353055 VKQSLLAEOQNEKX-CQSZACIVSA-N 479.537 4.307 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1)c1ccccc1 1148281 HEKMADDSJWHNOH-KRWDZBQOSA-N 458.967 4.075 0 50 JIAA CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 1162584 LPGLMACEDXSTDS-UHFFFAOYSA-N 485.709 4.381 0 50 JIAA Nn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1Cl 2840704 URGNLKGNJLMWPJ-UHFFFAOYSA-N 451.364 4.306 0 50 JIAA COc1ccccc1C(=O)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl 2970628 YHZDBOMPUHVNNV-UHFFFAOYSA-N 470.934 4.161 0 50 JIAA O=C(/C=C/c1ccccc1)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 8833995 LYTBZGAJDUHEJQ-QQDPUAARSA-N 457.526 4.452 0 50 JIAA biogenic Cc1nc(C)c(C(=O)N2CCc3c(cnc(C)c3CNC(=O)CSc3ccccc3)C2)s1 11790927 MFWXTAMRDAIZQH-UHFFFAOYSA-N 466.632 4.070 0 50 JIAA CC[C@@]1(C2CCN(Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11976544 SDHFLNXNDCPISI-FIPFOOKPSA-N 477.605 4.056 0 50 JIAA CCn1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3OC)c(C)n1 12036624 WBCULQTYNTUSMF-IZLXSDGUSA-N 472.633 4.174 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2C)n1 12130253 JZXWXAZUFMJTQI-UHFFFAOYSA-N 482.588 4.041 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCCc3cscn3)c21 12246259 JZJCHYFCUTUOIM-UHFFFAOYSA-N 451.527 4.250 0 50 JIAA C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1Br 12380895 DSZWGWWOTHOVRN-SECBINFHSA-N 452.157 4.061 0 50 JIAA Cc1nc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)cs1 12455316 QZTYXLOFQOWROB-HNNXBMFYSA-N 483.541 4.252 0 50 JIAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc2N2CCOCC2)cc1Cl 13154024 JDSOQZNCJKWKBV-BGYRXZFFSA-N 479.964 4.193 0 50 JIAA O=C(NCc1ccc(F)cc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(O)cc2)C1 14747283 ZKAKMKPSKZZIHQ-LEWJYISDSA-N 479.527 4.064 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)NCC2(c3ccccc3)CCCCC2)(c2ccccc2)C1=O 14888150 AYNNBXQWKNJRRZ-GDLZYMKVSA-N 476.617 4.128 0 50 JIAA C[C@@H](NC(=O)c1ccc(N2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1)c1ccccc1 14990302 FMHZGQROUXLATO-HSZRJFAPSA-N 469.633 4.364 0 50 JIAA COc1ccc(-n2c(CNC(=O)c3csc(C)n3)nnc2SCc2ccccc2)cc1 14991356 SWXAFKBKENJTKK-UHFFFAOYSA-N 451.577 4.263 0 50 JIAA Cc1cc(C)c(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)c1 18178777 GWBWNGYPJFGCMG-TXFWVUOCSA-N 450.538 4.443 0 50 JIAA O=C(c1ccccc1)N1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1 20081883 WEEORUMVUCILNS-NSOVKSMOSA-N 497.620 4.372 0 50 JIAA aggregator CN1CCCCC[C@@H]1C(=O)NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1 55243494 HZRWAXGZZGQGOP-HHHXNRCGSA-N 499.099 4.422 0 50 JIAA C[C@H](Cc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2)N1C(=O)c2ccccc2C1=O 71769687 JOZRIRABQQWDPO-MRXNPFEDSA-N 481.943 4.499 0 50 JIAA O=C(OCc1ccccc1)N1CCC2(CC1)CCN2C[C@@H](O)COc1cccc(C(F)(F)F)c1 1875320222 LPUVCZUUQOQJJE-OAQYLSRUSA-N 478.511 4.322 0 50 JIAA CN(C)[C@@](C)(C(=O)NC[C@H]1CCCN1C(=O)c1ccc(-c2ccccn2)s1)c1ccccc1 2325829053 ZFZNMGPWUAPRTR-FQRUVTKNSA-N 462.619 4.008 0 50 JIAA C[C@H](Sc1nc(CC(=O)N(Cc2cccnc2)c2ccc(Br)cc2)cs1)C(N)=O 2325876482 WTVQNIGHLZPSMN-ZDUSSCGKSA-N 491.436 4.042 0 50 JIAA CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C(=O)OCC)c1C 869790 FLSGDGACVWPLGE-UHFFFAOYSA-N 487.500 4.143 0 50 JIAA CC(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)cc1 888083 ZALLIZWARUGVHE-UHFFFAOYSA-N 494.388 4.285 0 50 JIAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl 1075379 TVRWBBFQXOEIJZ-UHFFFAOYSA-N 458.923 4.473 0 50 JIAA O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1nc2ccccc2s1 1130882 NOTDDQNDWCETBF-UHFFFAOYSA-N 466.522 4.224 0 50 JIAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 1183342 NFVJZRHPWGLMNE-UHFFFAOYSA-N 455.967 4.465 0 50 JIAA CCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OCC)C1c1ccc(F)c(Br)c1 2880832 YTJJIXQYGPTQRH-HNNXBMFYSA-N 482.346 4.060 0 50 JIAA COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 8589952 WENNWOWWDKBVAO-QHCPKHFHSA-N 468.517 4.285 0 50 JIAA COC(=O)c1cccc(C(=O)N2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)c1 11880306 FPYLLGMFSWFPRA-FQEVSTJZSA-N 462.575 4.279 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCC4CCCCC4)C3)c2C1=O 12217170 VCVOOPBKPPLEHC-IEBWSBKVSA-N 480.634 4.413 0 50 JIAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 12244147 QLXFTADHJWHHDP-SANMLTNESA-N 460.622 4.333 0 50 JIAA CC[C@@H]1CN(CCC(=O)NCc2csc(Cc3ccccc3)n2)Cc2cc(OC)ccc2O1 12328648 SBLGBVZTDISGFH-JOCHJYFZSA-N 465.619 4.422 0 50 JIAA CN(C)CCNC(=O)c1ccc(OC2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1 12612540 JZEOIARSROSMCL-UHFFFAOYSA-N 450.410 4.328 0 50 JIAA Cc1cc(CNC(=O)c2cc(NC[C@@H]3CC=CCC3)cc(S(=O)(=O)Nc3ccccc3)c2)[nH]n1 14532160 IAHFYYBBRGITKE-LJQANCHMSA-N 479.606 4.217 0 50 JIAA COc1cccc(CO[C@H]2CN(Cc3cc4ccccc4o3)CC(=O)N(Cc3ccccn3)C2)c1 14541968 KTYKTJNZSMMIRV-SANMLTNESA-N 471.557 4.266 0 50 JIAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cc(Cl)ccc4C)CC3)c2c1 20213114 YOYIEZMNLIHCEB-UHFFFAOYSA-N 453.970 4.074 0 50 JIAA COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)cc1 225424532 CJSFTDVMBWLYJX-UTWBDPIXSA-N 460.622 4.358 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 239439251 ZQIWBQZATGLITM-YDZCXWJASA-N 490.600 4.050 0 50 JIAA Cc1c(C)[n+]([O-])c([C@H](c2ccc(Cl)cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588674 WYJHMWAVAVDFFI-HXUWFJFHSA-N 468.937 4.024 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3n2)CN1CC(c1ccccc1)c1ccccc1 299769256 VSBHMXIZAARDCF-YWEHKCAJSA-N 479.580 4.413 0 50 JIAA O=C(CCCc1nc(O)c2ccccc2n1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971729 LOKMASWOTUUGBW-JOCHJYFZSA-N 480.568 4.214 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3csc(-c4ccccc4)n3)CCSCC2)o1 1776111735 NOASGFZDFBDKHV-UHFFFAOYSA-N 456.589 4.249 0 50 JIAA COc1cc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc(OC)c1O 1857706389 IGNUKHXSXNKDAR-JOCHJYFZSA-N 496.604 4.038 0 50 JIAA Ic1ccc(-c2nc(CSc3n[nH]c(-c4ccccn4)n3)co2)cc1 2325775723 HTXIKUOXHRSGKG-UHFFFAOYSA-N 461.288 4.419 0 50 JIAA COC(=O)[C@H](NC(=O)c1[nH]c2ccc(Br)cc2c1Cl)c1cccc(OC)c1 2325826515 DHZNUPXSYZDBLW-MRXNPFEDSA-N 451.704 4.237 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)n1 631648 XXFILKYDGXQKLZ-UHFFFAOYSA-N 481.361 4.219 0 50 JIAA CCOC(=O)C1=C(CSc2nc(C)cc(C(F)F)n2)N(CC)C(=O)N[C@H]1c1ccccc1 2733023 LCZCWRVCJSMJPP-SFHVURJKSA-N 462.522 4.418 0 50 JIAA CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 2888671 DMBUUIWPYMIXEP-NRFANRHFSA-N 485.585 4.304 0 50 JIAA CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 8682772 OUXHDAOUCWZEAC-UHFFFAOYSA-N 480.590 4.273 0 50 JIAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1F 9109735 DNEACAGYDSGIQD-UHFFFAOYSA-N 466.469 4.098 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)NC(=O)N1 9472439 QTIFYGQOEGZFJN-LMKMVOKYSA-N 472.545 4.442 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)c1cc3ccccc3n1C)CC2 11788744 UJCPEMQTJPHRTE-SXOMAYOGSA-N 494.595 4.247 0 50 JIAA O=C1N[C@](Cc2ccccc2Cl)(C2CCN(Cc3ccccc3)CC2)C(=O)N1CC1CC1 11814630 KIPKFNHZWSEBIG-AREMUKBSSA-N 451.998 4.495 0 50 JIAA COc1ccccc1/C=C/CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)COc1ccccc1)[C@@H]2O 12035530 QGPPYLIRTJCZKX-UFQXSRMISA-N 498.623 4.353 0 50 JIAA COCCCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 12036715 OJQPXIAWBOAFTI-UHFFFAOYSA-N 451.527 4.272 0 50 JIAA COc1ccc(F)c(C[C@]2(CCC(=O)NCc3nc(-c4ccccc4)cs3)CCC(=O)N2)c1 12161767 AOPYNJQYRIZADP-VWLOTQADSA-N 467.566 4.246 0 50 JIAA Cc1ccc(CNc2cc(C(=O)N3CCc4ccccc4C3)cc(S(=O)(=O)N(C)C)c2)cc1 14536717 WQKHSSHDVLYXLY-UHFFFAOYSA-N 463.603 4.056 0 50 JIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCCCc1ccncc1)C3 14997592 WRANBGJRUSAMFE-NRFANRHFSA-N 474.630 4.184 0 50 JIAA Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 16424921 URGRGDYUHCCOEA-UHFFFAOYSA-N 492.641 4.334 0 50 JIAA CCOc1cc(C(=O)N[C@@H]2CCN(c3cc(-c4cccs4)n[nH]3)C2)cc(OCC)c1OCC 169754181 BWIKXCOFFGCLFG-QGZVFWFLSA-N 470.595 4.343 0 50 JIAA Cc1ccc(C)c(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)c1 169779591 YPHBWZQNPNAAEP-DEOSSOPVSA-N 450.970 4.387 0 50 JIAA Cc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 248052304 AVRXFIJLJHDTAG-BCCVMWATSA-N 456.542 4.312 0 50 JIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccc(Br)s2)[nH]n1 409414917 ZAUQNIKOTBFTRQ-MAUKXSAKSA-N 481.460 4.254 0 50 JIAA biogenic O=C1CCc2cc(OCCNC(=O)Nc3ccccc3CN3CCc4ccccc43)ccc2N1 1875253992 UHFFATDTZLXCFZ-UHFFFAOYSA-N 456.546 4.335 0 50 JIAA O=C(NCCCCN1CCC[C@@H]1CO)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 1875325622 QTIFMUPCLTXZFM-XMMPIXPASA-N 483.616 4.113 0 50 JIAA COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1172274 XAXCIFBOPRYPNF-UHFFFAOYSA-N 450.988 4.111 0 50 JIAA COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4I)cc3C2=O)cc1 1211142 ZIONMCVEHYYJHE-UHFFFAOYSA-N 498.276 4.353 0 50 JIAA Cc1cc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)nn1C 2784486 OQTRHCQRAIOVSR-UHFFFAOYSA-N 454.865 4.102 0 50 JIAA CCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@H]3C2=O)cc1 2911178 SABCYQXMRZXWBL-PAHSPFOQSA-N 453.538 4.409 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(NS(=O)(=O)c4ccc(C)cc4)[nH]n3)cc2)cc1 3991770 PGWDLCAZQXIQIS-UHFFFAOYSA-N 482.587 4.295 0 50 JIAA CCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 6244054 VNEPMTSFMMQJQC-UHFFFAOYSA-N 451.548 4.270 0 50 JIAA CC(=O)c1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)s1 14755857 FTOLGTPIJJZSBT-QHCPKHFHSA-N 494.588 4.202 0 50 JIAA C[C@H](CNC(=O)c1ccncc1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14978246 USOZRTSFBJMWSS-HXUWFJFHSA-N 464.997 4.255 0 50 JIAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccccc1-c1ccco1)CC2 14978645 NOVZUJCCCVECNZ-OAQYLSRUSA-N 469.589 4.406 0 50 JIAA COC(=O)CC[C@H]1CN(CCCc2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 14978835 ICLKTHYFVDZOSH-IZZNHLLZSA-N 479.665 4.094 0 50 JIAA CCOc1ccccc1N1CCN(C(=O)c2c(CC)n(Cc3ccc(C)o3)c(C)cc2=O)CC1 15009191 DQCOWLBGALAOGO-UHFFFAOYSA-N 463.578 4.030 0 50 JIAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 16310515 QTKTXJKXZPMBGH-UHFFFAOYSA-N 458.923 4.488 0 50 JIAA Cc1cc(C)c(S(=O)(=O)O)c(C)c1-n1c(=O)cc2c3c(c(O)ccc31)C(=O)c1ccccc1-2 16675564 ARJUTIJPSVYJAO-UHFFFAOYSA-N 461.495 4.080 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 20027017 IDQGIAKHENYTHX-UHFFFAOYSA-N 475.614 4.282 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)(c2ccccc2C)C1=O 207944265 UUYMFAHFTYBFRL-OBZNHSRCSA-N 476.617 4.261 0 50 JIAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCC(c4ccccc4)CC3)c2n1C 299769657 OVSQVWNQTRQHPV-UHFFFAOYSA-N 497.665 4.010 0 50 JIAA C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(=O)N1CCC[C@H](C(N)=O)C1 828073550 MZVVCMOWYLGLFE-AUYOJSEZSA-N 497.595 4.381 0 50 JIAA C[C@H]1CN(C(=O)c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)OCc3ccccc3)cc2)C[C@@H](C)O1 917861144 LOBWRUZPKMGULA-ROKPMTFOSA-N 479.577 4.066 0 50 JIAA CO[C@@H]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(-c3cc(C(F)(F)F)on3)cs1)C2 1704297511 AJDVUSINNUTVHJ-PBHICJAKSA-N 450.504 4.392 0 50 JIAA COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2C(C)C)Cc2ccccc21 2325819001 MBSQBTSJNZTNDN-GOSISDBHSA-N 452.370 4.034 0 50 JIAA CCOC(=O)c1ccc(Cc2cnc(NC(=O)[C@]3(C)Cc4ccccc4C(=O)O3)s2)cc1 2709893 HXLLMRWGHRGCSJ-DEOSSOPVSA-N 450.516 4.021 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 9065535 VEXGXRZCZAWABV-NHCYSSNCSA-N 479.322 4.276 0 50 JIAA COCCN(C)C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 11784172 IFPMQXIOFRLALH-UHFFFAOYSA-N 451.527 4.224 0 50 JIAA COc1ccccc1-n1cc(CNC(=O)CC[C@@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)cn1 12042006 AUXPTADMGBFXPD-LJAQVGFWSA-N 482.584 4.322 0 50 JIAA O=C(NCCc1ccccn1)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 12243095 SIDZFTHQMOXNLT-UHFFFAOYSA-N 450.502 4.320 0 50 JIAA CCOC(=O)C1CCN(Cc2ccc3c(NC(=O)C4CCCCC4)c(C(=O)OC)sc3n2)CC1 12243837 KZLBMOZHPWCXFM-UHFFFAOYSA-N 487.622 4.377 0 50 JIAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@H](C)CCn3cccn3)cnc2n1C 14531625 TYNQVNCYJJMSDX-GOSISDBHSA-N 474.565 4.018 0 50 JIAA Cc1nnsc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 15003316 DHKQXSDKQIWDOV-FQEVSTJZSA-N 454.621 4.144 0 50 JIAA O=C(NCCCOc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 15004111 PJUBWJUWUBHNPH-UHFFFAOYSA-N 480.572 4.289 0 50 JIAA O=c1/c(=C/c2c(Cl)cccc2Cl)sc2nc(-c3ccc(Br)cc3)nn12 16732339 UHFJADBMTLCXQZ-ZSOIEALJSA-N 453.148 4.435 0 50 JIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(F)c(F)c(F)c1)C3 19743959 NNPZZMAQBBZBBR-HNNXBMFYSA-N 465.541 4.338 0 50 JIAA COCCOCO[C@@H]1[C@H](OCc2ccc(OC)cc2)[C@H]2CCC(=O)[C@@](O)(CCC1(C)C)C2(C)C 43763069 OPIKHLOFUMLMNQ-GZJGYMOFSA-N 478.626 4.143 0 50 JIAA CCOc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758743 CLRXXXSFSBGVTN-XMMPIXPASA-N 474.561 4.044 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccc(O)cc4)c4sc(=O)[nH]c4S[C@H]23)cc1 248116438 PPUFKTPRGYIQNU-VKPOMUGMSA-N 490.606 4.128 0 50 JIAA COC(=O)C[C@@H]1c2cc3cc(OC)ccc3nc2Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 253396838 BGYYGQCEXZAVMP-OAQYLSRUSA-N 486.524 4.463 0 50 JIAA biogenic CC1(C)Oc2ccc(NC(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc2O1 1875287912 GAHJQMDMPCHDQS-OAHLLOKOSA-N 471.521 4.307 0 50 JIAA COc1cccc(-c2cnc([C@@H]3CCCN3Cc3nc(Nc4ccc(C)cc4)[nH]c(=N)n3)[nH]2)c1 1875317587 DSGQVGIYLQTOHC-NRFANRHFSA-N 456.554 4.072 0 50 JIAA O=C(c1ccoc1)N1C[C@@]23CCC[C@@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875361522 UDJXVSLFONWBLL-SVBPBHIXSA-N 451.530 4.418 0 50 JIAA CC(C)[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C(C)(C)CO 2325862452 UTBTWEATXUPLHY-VWLOTQADSA-N 457.578 4.315 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2ccc(C(=O)OC)cc2)cc1 717897 QIEVINFXHRKUEC-DNQXCXABSA-N 459.498 4.494 0 50 JIAA CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 1000656 VXYNRCJPKVMFRI-UHFFFAOYSA-N 487.750 4.420 0 50 JIAA COC(=O)[C@@](NC(=O)c1cccc(C)c1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2190728 CXTTZTWBZVKEQC-KRWDZBQOSA-N 450.335 4.167 0 50 JIAA Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 8610806 WWGNYOYLJRKRNX-NRFANRHFSA-N 453.546 4.462 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)[C@H]1OCc1ccncc1 11791265 FRCJDFKAOKDVJA-FTJBHMTQSA-N 491.538 4.310 0 50 JIAA CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12563542 KEFMKFLPGWKQFL-KTWGYSIQSA-N 493.559 4.329 0 50 JIAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)c1cc(C)nn1C 14977775 IFSHKCANKYHNEF-UHFFFAOYSA-N 453.562 4.085 0 50 JIAA COc1ccc(CC[C@H](C)N2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 15007374 AKSJYJSEAUHZJX-UZTOHYMASA-N 467.585 4.378 0 50 JIAA CCCc1ccc(S(=O)(=O)N2C[C@@H](C)N(S(=O)(=O)c3ccc(CCC)cc3)C[C@H]2C)cc1 239310408 IJUCHNGOZJCDNB-WOJBJXKFSA-N 478.680 4.064 0 50 JIAA CSCC[C@H](C(=O)Nc1nc(-c2cc(F)ccc2F)cs1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247554640 WZLCMOSKHVKILI-HBUWYVDXSA-N 479.574 4.324 0 50 JIAA CCCn1c(CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)nc2cc(S(=O)(=O)N3CCCC3)ccc21 247983359 HSLBEOPJJCWBIC-LFDQFFAPSA-N 498.693 4.104 0 50 JIAA C[C@@]1(O)CCOC2(CCN(C(=O)Cn3c(SC4CCCCC4)nc4ccccc43)CC2)C1 1704305506 RIEGDIFKFAKBLQ-XMMPIXPASA-N 457.640 4.384 0 50 JIAA CC[C@H](CO)NC(=O)Cc1ccc(NC(=O)c2csc(Cc3cccc(C(F)(F)F)c3)n2)cc1 1875279481 NGRXLSNAJZQMLL-GOSISDBHSA-N 491.535 4.435 0 50 JIAA O=C(NC[C@@H]1CCN(C(=O)[C@@H](O)Cc2ccccc2)CCC1(F)F)c1cccc(Cl)c1Cl 1875347034 PEDXFWNPBSQFHL-LPHOPBHVSA-N 485.358 4.201 0 50 JIAA COc1c(Cl)cccc1C(=O)N1CC[C@@H](CN(C)C(=O)c2cc(Cl)ncc2Cl)C1 1875383364 QWOLYWNYZBHHKV-LBPRGKRZSA-N 456.757 4.285 0 50 JIAA CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 1092939 QRNZHCDBTOWXDC-OVSCLSOGSA-N 479.532 4.428 0 50 JIAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 1129866 HNNQPLHKDJZRMS-YRIIZNAFSA-N 488.949 4.264 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1 4057258 MCALIAMJFSHRDW-UHFFFAOYSA-N 493.564 4.243 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)C[C@@H](NCc1cc(C2CC2)[nH]n1)CC3 15067990 UBTWCJRDDXYSHN-KRWDZBQOSA-N 466.010 4.407 0 50 JIAA CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc2ccccc2c1 16448229 GEYFSJUBQDWVMS-UHFFFAOYSA-N 486.037 4.161 0 50 JIAA O=C(c1cc(Cl)ccc1F)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19837820 XARNXAHJPIJYLI-JOCHJYFZSA-N 487.978 4.205 0 50 JIAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)c2cccc3c(C)c(C)[nH]c23)C1 20998350 DQVZJHWWONCGRS-NRFANRHFSA-N 493.677 4.327 0 50 JIAA CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)O 22203710 JYKMRSSYFCPHHS-QGZVFWFLSA-N 467.309 4.348 0 50 JIAA O=C(CC[C@@H]1CN(Cc2ccccc2Cl)CC[C@@H]1N1CCOCC1)N1CCc2ccccc2C1 206371388 FMULAFSFCCIKHF-VPUSJEBWSA-N 482.068 4.228 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 238924296 RTCSXXQUPAKSCE-WXFUMESZSA-N 456.498 4.223 0 50 JIAA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 238937005 SSHMUHGZRLMTMG-PAHOUZJPSA-N 472.541 4.012 0 50 JIAA CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3)C(=O)[C@@H]2C1 239203251 SAOYEBSVQYIHDU-VEXUSMLFSA-N 472.541 4.108 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(O)cc2)cc1OC 263584989 CUDWQYMMQSMPBS-MRXNPFEDSA-N 460.438 4.329 0 50 JIAA biogenic O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)COc3ccccc3Cl)C[C@H]2N1 1875241167 PUQDQOBBJVRQDG-RBBKRZOGSA-N 492.959 4.274 0 50 JIAA O=C(O)[C@H]1c2ccccc2CCN1C(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1O 2325877362 PREVGXATGVHPNX-QGZVFWFLSA-N 466.708 4.362 0 50 JIAA COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 667655 PQZFIGDFMRMOJY-UHFFFAOYSA-N 452.576 4.096 0 50 JIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 789412 SVPJXZKXSASRQI-UHFFFAOYSA-N 469.994 4.365 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2CC)cc1 1148820 RAENWVGLRSBWEM-UHFFFAOYSA-N 474.970 4.438 0 50 JIAA O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 1153852 SMSXPNCZBSGUME-UHFFFAOYSA-N 483.446 4.388 0 50 JIAA Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)cc1C 2840959 IQWKPIFYMBKTDY-UHFFFAOYSA-N 466.792 4.422 0 50 JIAA CCN(CC)C(=O)CN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(C)cc2)c2ccccc21 3623965 NJRVHMAOIQIWPE-MUUNZHRXSA-N 468.557 4.135 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CC2CCCC2)CC1)N(C)C(=O)Cn1cccn1 11977216 KCKULGGGLZCIBO-VWLOTQADSA-N 450.627 4.080 0 50 JIAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)[C@H](C)Oc1cccc(Cl)c1)C2 12160345 GVXREBBOUDOXJX-KRWDZBQOSA-N 484.021 4.316 0 50 JIAA CCCCCCOc1ccc(N2C(=O)C[C@@H](NCCc3ccc(OC)c(OC)c3)C2=O)cc1 13590130 FWVLCBLCDAZHNF-JOCHJYFZSA-N 454.567 4.127 0 50 JIAA Cc1noc(C)c1Cc1ccc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)o1 13641054 ZKBLPQMZDJGSAT-UHFFFAOYSA-N 458.356 4.196 0 50 JIAA Cc1csc(CN(C)C(=O)c2c(CCc3ccccc3)n(Cc3ccccn3)c(C)cc2=O)n1 14971810 SZYPVUSYYJUIQN-UHFFFAOYSA-N 472.614 4.422 0 50 JIAA CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17045678 ICWBPLBETGRFDW-ZZXHUEHTSA-N 490.552 4.230 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 20045833 LUZQDBJLHMUAOZ-DEOSSOPVSA-N 483.012 4.066 0 50 JIAA CCn1cc(Cn2nc(C)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2C)c(C)n1 20616968 YGCLRGBAYPRMJV-UHFFFAOYSA-N 465.505 4.292 0 50 JIAA CCOC(=O)C[C@H]1CN(Cc2ccccc2)C[C@@H](CC(=O)OCC)N1[C@@H](C)c1ccccc1 213362828 ASQZRWZUGVODSG-GVXSCFBNSA-N 452.595 4.209 0 50 JIAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 238923599 PBDFMENYTNJGDQ-JJRVBVJISA-N 450.815 4.447 0 50 JIAA C[C@H]1CN(c2ccc(NC(=O)C(=O)N3CCC[C@@H](c4cc5ccccc5[nH]4)C3)cc2F)C[C@@H](C)O1 918291383 ZXQBTOYLWVDJFB-WSTZPKSXSA-N 478.568 4.265 0 50 JIAA C/C=C(\C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1857787737 STFFIQHUWFISBB-KPYFYJFKSA-N 470.606 4.131 0 50 JIAA CN1CCO[C@H]([C@H](NC(=O)Nc2ccc(Oc3ccccc3C(N)=O)cc2)c2ccc(Cl)cc2)C1 1875325169 JBZIQYFKFDRPOB-BJKOFHAPSA-N 494.979 4.425 0 50 JIAA C[C@]1(C(=O)NCC2(Cn3cc(-c4cccc(-c5ccccc5)c4)nn3)CC2)Oc2ccccc2NC1=O 1875360725 HWBFWJGWBOAOPO-MUUNZHRXSA-N 493.567 4.298 0 50 JIAA O=C(/C=C/c1cnccn1)Nc1ccccc1COCc1ccccc1NC(=O)/C=C/c1cnccn1 2325719618 WZMYWJHPFRLJLX-WGDLNXRISA-N 492.539 4.287 0 50 JIAA COc1ccc(CN2CC[C@@H](Nc3nccc(-c4ccc(Br)cc4)n3)C2=O)cc1 2325776428 MCKSRNCTHDDUQV-HXUWFJFHSA-N 453.340 4.128 0 50 JIAA Cc1c(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)c(=O)n(-c2ccccc2)n1C 708779 NQMPMCXUNKMJHW-UHFFFAOYSA-N 487.589 4.089 0 50 JIAA O=C(NC[C@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827085 MHDMOYDLWNOVAF-SECBINFHSA-N 475.290 4.148 0 50 JIAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(CNC(=O)c4ccccc4F)n3C)n2)cc1 2856134 ZDZSRGJDGYYBPZ-UHFFFAOYSA-N 496.593 4.047 0 50 JIAA COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1Cl 2988588 NPTMAPJUWNRJAE-UHFFFAOYSA-N 495.022 4.187 0 50 JIAA O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1cccc(Br)c1 8673791 UMQQPRTVBOBWAB-UHFFFAOYSA-N 492.420 4.262 0 50 JIAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCN(C2CCCCC2)CC1 11998440 KRGDVAJRDZFQGJ-UHFFFAOYSA-N 482.632 4.396 0 50 JIAA Cc1[nH]c2c(C(=O)NC[C@@H](C)Oc3cccc(CN(C)Cc4cnn(C)c4)c3)cccc2c1C 12453445 CPLZKLPTKOSCSE-GOSISDBHSA-N 459.594 4.348 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCN(c3ccccc3O)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 14888545 MGPWZVQHUSPXRH-SSEXGKCCSA-N 483.612 4.380 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N(C)C[C@H](O)c3ccccc3)c2C2CC2)nc1-c1cccs1 14963322 IJABQJLBAVOGFU-FQEVSTJZSA-N 459.575 4.382 0 50 JIAA C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 16286638 VVNBQPDADNTIKJ-WRELSGSFSA-N 451.032 4.214 0 50 JIAA COc1ccc(-c2nc(CN3CCN(Cc4cc(=O)oc5cc(C)ccc45)CC3)c(C)o2)cc1 20407879 QYOYJPYRTKSSPY-UHFFFAOYSA-N 459.546 4.391 0 50 JIAA O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c(F)cccc3Cl)C2=O)cc1 226934418 MXXPUJAGPGEIGE-PCCBWWKXSA-N 466.852 4.228 0 50 JIAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Cl 239165282 NVADWSBNDSMZMX-XYDMOHMCSA-N 460.961 4.251 0 50 JIAA CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239235680 WMLQANMTBYRRIU-RXOWOHSCSA-N 470.525 4.062 0 50 JIAA C[C@@H]1[C@@H](N2C(=O)[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)CCC[C@H]1C 245245147 AFJQEJOCFVFBRV-VHFNBUCGSA-N 465.394 4.275 0 50 JIAA CC[C@H](C)[C@@H](NC(=O)[C@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 252463639 LRBDFTCHXNSVFG-FMKFIRIRSA-N 465.546 4.383 0 50 JIAA COc1ccccc1Nc1nc(O)c2c(n1)NC(=O)[C@@H](CC(=O)Nc1ccc(C)c(Cl)c1)C2 1848443123 WEIIZRAFWBRJGM-CYBMUJFWSA-N 467.913 4.036 0 50 JIAA Cc1cc(-c2nc([C@@H](C)CNC(=O)c3cccnc3OCC(F)(F)F)no2)c2ccccc2n1 1875350153 CPFKUBLNCSXNGB-ZDUSSCGKSA-N 471.439 4.463 0 50 JIAA O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 3927822 PQXKDMSYBGKCJA-CVTJIBDQSA-N 492.689 4.256 0 50 JIAA fda Cc1cccc(Nc2ccc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nn2)n1 11697284 OKXKSKPXHUQPSX-UHFFFAOYSA-N 486.601 4.102 0 50 JIAA Cc1nonc1CN(C)Cc1cccc(O[C@@H](C)CNC(=O)c2ccc(C(F)(F)F)cc2)c1 11782314 LXIDZTSTFOHGGP-HNNXBMFYSA-N 462.472 4.226 0 50 JIAA COc1ccc2c(c1)[C@H](CC(=O)N1CCC(c3[nH]ncc3CCc3ccccc3)CC1)C(=O)N2 11912244 LJDDUDJRAZZBAQ-QHCPKHFHSA-N 458.562 4.036 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cn(C4CCCC4)cc(C(=O)N(C)CC(C)C)c3=O)CC2)c(C)c1 12034799 SEKYYXSVVQQWBW-UHFFFAOYSA-N 492.664 4.271 0 50 JIAA CC(C)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 12124496 KNTJGZTWSBFJJR-QGZVFWFLSA-N 453.537 4.229 0 50 JIAA O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 20294274 DJFYBISBHODJNA-RUZDIDTESA-N 464.993 4.129 0 50 JIAA Cc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239038753 DWAPOSLMLQJZDQ-ZBWQPJPKSA-N 481.390 4.338 0 50 JIAA CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]2C1=O 252427651 AYOHHULIYDNMGQ-TZMCWYRMSA-N 493.656 4.200 0 50 JIAA O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1cccnc1N1CC[C@H](C2OCCO2)C1 1875361172 SPKXPSOGCXJNDV-QFIPXVFZSA-N 498.583 4.126 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 653051 RSIHPKURNQZSLN-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1sc2ccccc2c1Cl 692110 ZQGDYHQRCNDDFB-CQSZACIVSA-N 450.969 4.264 0 50 JIAA Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2C)n1 882992 XLFJVLMBJPFQCJ-UHFFFAOYSA-N 468.530 4.264 0 50 JIAA O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(Cl)ccc2Cl)CC1 950259 KFSUTZIANVOHTB-UHFFFAOYSA-N 450.185 4.267 0 50 JIAA CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)nc(-c1ccco1)n2CCCC(=O)O 973407 HQGRWKUGGDWYIQ-UHFFFAOYSA-N 461.584 4.464 0 50 JIAA Cn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1Cl 1129686 KQXSLIIQOQIWQQ-UHFFFAOYSA-N 484.750 4.471 0 50 JIAA CN(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2873222 SKCFNLWQBUCKKD-UHFFFAOYSA-N 487.984 4.267 0 50 JIAA COC(=O)c1cc(S(=O)(=O)C[C@@H](c2ccccc2)N2CCCC2)c(Cl)cc1N1CCCC1 4398109 VMOHORQUJPWAQD-QFIPXVFZSA-N 477.026 4.338 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 12053512 JNMSXUQYWFGYGD-RLWLMLJZSA-N 492.576 4.018 0 50 JIAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)Cc4cccnc4)c(C)o3)c2)cc1 12512665 CXIFMALYPGBYHL-UHFFFAOYSA-N 470.529 4.230 0 50 JIAA COc1cc2cc(CN3CCN(c4ccccn4)CC3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 15000218 GZTYWANILPHWGM-UHFFFAOYSA-N 484.600 4.093 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 16192677 YVNFRWMOMFFHCB-UHFFFAOYSA-N 466.987 4.319 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)CC1 16266694 JNQLVPYETPLZDY-UHFFFAOYSA-N 490.069 4.321 0 50 JIAA COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16475066 SCTWLRJFNYPCGU-CQSZACIVSA-N 457.379 4.350 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)c3ccc(C)cc3)cc12 19883529 AWAWEGVXDRYKOH-OAQYLSRUSA-N 463.578 4.448 0 50 JIAA COCCN(Cc1cc2ccc(SC)cc2nc1N1CCOCC1)C(=O)c1cccs1 20167434 LKWNQOUACAOUNJ-UHFFFAOYSA-N 457.621 4.144 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)c2C1=O 39530977 YLHIWUBGHVEPKO-HKUYNNGSSA-N 474.586 4.033 0 50 JIAA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1)c1ccc(Cl)cc1Cl 100892647 FMZMRFZFZRWONF-HYDLQFQISA-N 476.356 4.085 0 50 JIAA CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)C1 248334746 LXFPODKHXRYDPX-RXVVDRJESA-N 477.586 4.179 0 50 JIAA O=C(N[C@@H](Cc1cc(O)nc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 382571134 NJRDLYQUUPJEGP-DEOSSOPVSA-N 454.482 4.475 0 50 JIAA COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414560 XDMCQFIPNXMKSN-FQEVSTJZSA-N 474.513 4.010 0 50 JIAA Cn1c(=O)sc2cc(S(=O)(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)ccc21 2325820365 QVNIKOHAMICJAZ-UHFFFAOYSA-N 457.404 4.351 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 674354 CSYYYFUUIPVJFF-UHFFFAOYSA-N 487.375 4.218 0 50 JIAA CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 1145195 MSLZCDDJLQSFCS-HXUWFJFHSA-N 466.611 4.168 0 50 JIAA O=S(=O)(c1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1 1165082 JLVVSMOEYSIJTQ-UHFFFAOYSA-N 499.054 4.482 0 50 JIAA aggregator CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(I)cc1 2856923 PGCAFBWIDYGYBM-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)CC3)c2)C1(C)C 9614307 UWUZCMSRRRJNRI-BJKOFHAPSA-N 495.645 4.010 0 50 JIAA C[C@H](CNS(=O)(=O)c1ccc(F)c(F)c1)Oc1cccc(CN(C)Cc2ccsc2)c1 12035311 JYMHLTGTXCQXHQ-MRXNPFEDSA-N 466.575 4.404 0 50 JIAA COc1ccc2cc([C@@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NCC(C)C)c3=O)ccc2c1 12036558 YVANQYLUJUZKKI-GOSISDBHSA-N 463.578 4.468 0 50 JIAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCC(c2ccccc2)CC1 12213692 BLSVBXZPHDJOSW-SSEXGKCCSA-N 481.596 4.117 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NC4CCCCC4)C3)c2C1=O 12243214 JBGAOVQKNLOBEM-IAGOWNOFSA-N 466.607 4.166 0 50 JIAA COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)c1cc(C)nn1C 12456223 KGEIGFGSUAWSCD-UHFFFAOYSA-N 478.574 4.413 0 50 JIAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1ccc(OC)cc1 14535422 FOTVLGSMXILFJL-QGZVFWFLSA-N 482.581 4.117 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3cccc(F)c3F)cc12 14742262 HWDOULLLVIXVMO-UHFFFAOYSA-N 474.508 4.344 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CCC(C)C 14755188 VVQYXQVFFBIERC-HNNXBMFYSA-N 456.543 4.286 0 50 JIAA C[C@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1ccco1 19836739 PHUBXLCREARTDW-IBGZPJMESA-N 451.542 4.089 0 50 JIAA COC(=O)C[C@H]1c2cc3cc(OC)ccc3nc2Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 253396834 BGYYGQCEXZAVMP-NRFANRHFSA-N 486.524 4.463 0 50 JIAA biogenic COc1cc([C@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253470798 FFMSALDQVZNRBC-HNNXBMFYSA-N 487.892 4.214 0 50 JIAA N=C1Nc2nc3cc4c(cc3n2[C@H](c2csc(COc3ccc(Cl)cc3)n2)N1)OCCCO4 498126166 SBXPFTDCGQVBPK-HXUWFJFHSA-N 482.953 4.383 0 50 JIAA O=C(N[C@H](CN1CCCCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 1875344533 HIEALGUPIDBUEA-AREMUKBSSA-N 489.641 4.395 0 50 JIAA O=C(c1cnc(Nc2ccc(Cl)cc2)c(Cl)c1)N1CCn2c(nnc2-c2cccnc2)C1 1875351565 AOTXCIAFZRYAJN-UHFFFAOYSA-N 466.332 4.442 0 50 JIAA CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 1875357485 JGNBKGTTXPBBJL-UHFFFAOYSA-N 454.497 4.007 0 50 JIAA O=C(Nc1ccc(Br)cc1-c1nn[nH]n1)c1ccn(-c2cccc(C(F)(F)F)c2)n1 2325871684 VBFWHDOHNWAESQ-UHFFFAOYSA-N 478.232 4.086 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cc2ccccc2oc1=O 1110549 LFVUFCCIHWDHOZ-SANMLTNESA-N 459.885 4.454 0 50 JIAA CC(=O)c1cc(F)c(N2CCN(C(=O)c3cc(F)c(F)cc3Br)CC2)cc1C 1205185 JGEQXMNYOZZVKT-UHFFFAOYSA-N 455.274 4.340 0 50 JIAA COc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)c1 14991280 KGOCNFBTLBJXBZ-MHZLTWQESA-N 460.622 4.333 0 50 JIAA COC(=O)c1sc2nc(CN3CCC(CO)CC3)ccc2c1NC(=O)c1cccc(C)c1C 15067735 BKULYDMZZOYHFX-UHFFFAOYSA-N 467.591 4.156 0 50 JIAA O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2 20681059 XGKRWIQVEXUPCX-UHFFFAOYSA-N 487.625 4.450 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 248339442 SWIKMMFFIIJRSK-LYXWCMDISA-N 470.356 4.041 0 50 JIAA Cc1ccccc1S(=O)(=O)NCCC(=O)Nc1cc(Cl)ccc1C(=O)c1ccccc1 253426539 HJLCUBDCXYJFPN-UHFFFAOYSA-N 456.951 4.187 0 50 JIAA Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3noc(-c4ccccc4O)n3)nnc12 436774807 NRXJBTQYMSKWFP-UHFFFAOYSA-N 482.525 4.390 0 50 JIAA CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@H](CO)C[C@@H](OCCOC)C1 1857531016 VMSIITKZYRLVSB-LSDHHAIUSA-N 471.381 4.087 0 50 JIAA O=C(Nc1nnc(CS(=O)(=O)c2ccc(Br)cc2)s1)[C@@H]1C[C@H]1c1ccccc1 1857799688 UAQYBXVYMRISGJ-JKSUJKDBSA-N 478.393 4.017 0 50 JIAA COCCn1ccc2ccc(NC(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc21 1875287893 FHODXKRGCABKRW-LJQANCHMSA-N 496.575 4.401 0 50 JIAA C[C@@H](NC(=O)[C@@](C)(O)CNCC1CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1875325925 GDTXDZLJRJRCBC-DWXRJYCRSA-N 455.574 4.176 0 50 JIAA O=C(NC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)c1cc2c(cn1)OCCC2 1875379194 OCALWVBJEOOYNJ-GQCTYLIASA-N 460.361 4.148 0 50 JIAA Cn1cc(C(=O)N[C@@H]2CC[C@@H]3CN(C(=O)c4cnc(Cl)c(Cl)c4)C[C@H]32)c2ccccc21 1875383500 WTZQXPCVRVZWDX-VVFCZOMOSA-N 457.361 4.161 0 50 JIAA COc1ccc(NC(=O)C(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)c(OC)c1 1108398 GAYVNEUXGZYQQM-UHFFFAOYSA-N 464.518 4.157 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 1126822 AYRRSDDJANLHRW-QFIPXVFZSA-N 481.622 4.380 0 50 JIAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N32)cc1 2151732 VWNCNWHDAWVMDF-CUBQBAPOSA-N 481.552 4.070 0 50 JIAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 2351069 LWSKXYXFEXYDEA-JKALPCAWSA-N 473.381 4.105 0 50 JIAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccc(Cl)cc3)N4)nc21 2802798 PGTQSKDGQHXRPT-HIFRSBDPSA-N 473.850 4.188 0 50 JIAA Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)O2)n(C)n1 12055479 KTHZYXLDLJILNA-AREMUKBSSA-N 488.632 4.251 0 50 JIAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 15879999 JFTNUTDSDSXUGC-UHFFFAOYSA-N 453.926 4.391 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3n2)cc1 19774229 DJOHQPBRWFXKID-UHFFFAOYSA-N 495.505 4.382 0 50 JIAA O=C(Cc1ccccc1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20601189 OVRPKOBAUUQYAV-LJAQVGFWSA-N 498.671 4.260 0 50 JIAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@@H]3[C@@H]2C1=O 245254785 BZLWMYVSAZFXPX-DNVUXIOHSA-N 452.913 4.346 0 50 JIAA Cc1ccc(NC(=O)NCC2(c3ccc(C(F)(F)F)cc3)CC2)cc1S(=O)(=O)N(C)C 1197513634 MPJHIHNJJWTUSG-UHFFFAOYSA-N 455.502 4.117 0 50 JIAA O=S(=O)(Cc1ccccc1CN1C[C@H]2CNC[C@@]2(CCc2ccccc2)C1)c1ccccc1 1772808504 RYWBMNDZAHHMIE-IAPPQJPRSA-N 460.643 4.315 0 50 JIAA CNC(=O)c1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1 1875307476 ZTXCDCDMKSHYGP-OAQYLSRUSA-N 473.392 4.219 0 50 JIAA C[S@@](=O)C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861568 UDRCEHWUKLOLGM-HGGZLQRRSA-N 495.608 4.391 0 50 JIAA COc1ccccc1CNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1118189 NTKAVOFOQWXCAR-UHFFFAOYSA-N 472.994 4.164 0 50 JIAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 1133008 XSJRIFMCDQZSPC-UHFFFAOYSA-N 464.616 4.146 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)n1 1773690 YGKIOSUHMSHUIT-UHFFFAOYSA-N 474.970 4.345 0 50 JIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ncn(Cc3ccccc3C)n2)c(Cl)cc1Cl 2793798 HRYLLMRUWCEFLU-UHFFFAOYSA-N 496.420 4.224 0 50 JIAA COc1cccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c1OCc1cccc(C(=O)O)c1 3672805 FIKLBAIUIBQTMZ-FYJGNVAPSA-N 476.460 4.204 0 50 JIAA c1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C5CCCCC5)CC4)s3)CC2)cc1 8597325 ZBSJUTJVNDVAFJ-UHFFFAOYSA-N 491.709 4.106 0 50 JIAA CSc1ccc(CCNC(=O)c2cc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1 8611940 MYNXVZWJUPAYAN-UHFFFAOYSA-N 471.648 4.047 0 50 JIAA aggregator Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)O3)n1 11978951 CHLJNCZGOPOFTL-DEOSSOPVSA-N 485.563 4.495 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(C4C5CC6CC(C5)CC4C6)CC3)c2C1=O 12152537 BKZPBQPKDIOTNE-PIPNEPMNSA-N 476.646 4.447 0 50 JIAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 12857713 BOYNDPIZQLJYHG-UHFFFAOYSA-N 482.650 4.297 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc(C)cc3)cnc21 14744440 XTFDDBBTCWELPI-UHFFFAOYSA-N 452.555 4.374 0 50 JIAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3cccnc3)CC2)N1CCc1ccccc1 14747296 ZILKENQOCFVNHK-UHFFFAOYSA-N 454.574 4.123 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NC[C@@]3(c4ccccc4)CC3(C)C)CCC(=O)N2)c(F)c1 14884134 PECPQJATQLIDJV-KAYWLYCHSA-N 452.570 4.290 0 50 JIAA Cn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1ccc2c(c1)OCO2 20427876 YNSRRTVNZREXRE-UHFFFAOYSA-N 452.517 4.355 0 50 JIAA O=C(OCCc1cn(-c2ccc(C(F)(F)F)cn2)nn1)c1csc(CCc2ccccc2)n1 1875252126 XXZGENXROKVZMO-UHFFFAOYSA-N 473.480 4.322 0 50 JIAA CC[C@H](C)n1cnc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)N2[C@H](C)CCC[C@H]2C)c1 2325823993 KVRZTHSHQXVALL-GVDBMIGSSA-N 478.615 4.075 0 50 JIAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1 637407 IKKVXDHCPNLOLK-UHFFFAOYSA-N 483.899 4.266 0 50 JIAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc(C)c1C 997571 ZZVXDWQJNCCJBG-UHFFFAOYSA-N 468.295 4.467 0 50 JIAA CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 1158921 FUMWWNVIOCLNLZ-QFIPXVFZSA-N 468.535 4.121 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)cc1Cl 2869143 UCSORIQELMFKIH-CYBMUJFWSA-N 487.803 4.151 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccccc2)cc1 8589877 ULZZXVHAPLTHDX-UHFFFAOYSA-N 484.643 4.330 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc(C(=O)OC)c1C 9428055 IREBUYHEIKTPTF-UHFFFAOYSA-N 479.551 4.468 0 50 JIAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cccc(C)c1C)CC2 11813550 PHELPTBTRUQPKC-FTJBHMTQSA-N 478.633 4.336 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)cc2OC)CCO3)C1 11871598 KUQAZDQPWWWSGM-DEOSSOPVSA-N 495.664 4.179 0 50 JIAA COCc1c(C(=O)N2CCN(c3ccccc3C)CC2)c(=O)cc(C)n1CCc1ccccc1Cl 11912480 CYNHAWJDPQSYTG-UHFFFAOYSA-N 494.035 4.470 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC(Cc4ccccc4)CC3)CCC(=O)N2)c(F)c1 12054705 MYTBYELCCHIGES-HHHXNRCGSA-N 452.570 4.287 0 50 JIAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(Cc2cc(OC)c(OC)cc2Cl)CC3)c1 12100167 WNVDRHJJDLCJPP-OAQYLSRUSA-N 473.013 4.327 0 50 JIAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cc2ccc4ccccc4c2)C3)c1 14531558 HALHRKZBJKMFIY-UHFFFAOYSA-N 494.595 4.113 0 50 JIAA OCCOc1cccc(CN2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c1 14986140 RHJCBNLHAWCVRC-UHFFFAOYSA-N 492.591 4.079 0 50 JIAA Cc1noc(C)c1CC(=O)NC[C@@H](C)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55225013 NYKUAIPCNXOFLO-LJQANCHMSA-N 497.039 4.393 0 50 JIAA Cc1cc(C(=O)N2C[C@@H](CNC(=O)c3cccc(OC(F)F)c3)C[C@H]2C)c2ccccc2n1 1875325723 AJBXABHIBBJVEV-IAGOWNOFSA-N 453.489 4.425 0 50 JIAA COc1ccc2onc(Cc3nc(-c4cc5cc(Br)ccc5[nH]c4=O)no3)c2c1 2325862803 JFNOMPYUGAZUGC-UHFFFAOYSA-N 453.252 4.081 0 50 JIAA O=C(CCCc1cccc(Cl)c1)N[C@H](Cc1ccc(I)cc1)C(=O)O 2325876837 CDJQYAIVCMYLGZ-QGZVFWFLSA-N 471.722 4.079 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1[C@H](C(=O)OC)CC2 729944 QVUISMWAIHUOLL-SNVBAGLBSA-N 458.319 4.062 0 50 JIAA O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 953344 MMAHGJAHXLBVRQ-OAQYLSRUSA-N 450.560 4.305 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c(OC)c1 1115702 QGTANBHHBZLKNS-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1134477 HYBJJBRHKZPWRF-UHFFFAOYSA-N 458.967 4.187 0 50 JIAA CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12 1208752 HMAFQTVHMLMYPC-UHFFFAOYSA-N 464.499 4.349 0 50 JIAA CCc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 3049047 INOGHOBINWESAN-AREMUKBSSA-N 458.558 4.322 0 50 JIAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 12158894 OJBGCYOAJINTHQ-QFIPXVFZSA-N 476.606 4.180 0 50 JIAA CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 12629173 VOSLXWDHSZRDPP-DSKINZAPSA-N 457.644 4.212 0 50 JIAA Cc1noc(C)c1CO[C@H]1CN(Cc2cccn2-c2ccc(Cl)cn2)CC(=O)N(CC(C)C)C1 14748782 XLHZNAZTALUQDK-QFIPXVFZSA-N 486.016 4.016 0 50 JIAA Cc1nc(C(=O)N2CCC[C@@H](COc3ccc(CN(C)CCc4ccccn4)cc3)C2)cs1 14881081 DZGUQXVJBXYTHJ-JOCHJYFZSA-N 464.635 4.452 0 50 JIAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(SC)cc2)CC3)o1 14969648 RCYGVPXXCISDLO-JOCHJYFZSA-N 497.665 4.315 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@@H](NCc1ccccc1OC(F)(F)F)CC3 14978770 SHHMGKZJNANQTJ-KRWDZBQOSA-N 486.519 4.447 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)c(OC)c1OC 14984764 QDRIZABQSSGWGH-UHFFFAOYSA-N 488.585 4.321 0 50 JIAA CN(Cc1cccc(OCCNC(=O)[C@@H]2Cc3ccccc3O2)c1)Cc1cccc2cccnc12 14988706 JRMSQAXAVWWWOB-MHZLTWQESA-N 467.569 4.366 0 50 JIAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)c1 15767549 PQJNTWNAGLBOGR-RGVLZGJSSA-N 478.888 4.265 0 50 JIAA CCOc1cc(-c2noc(CCC(=O)NCc3ccccc3)n2)cc(Br)c1OC 16475406 YOJBUYASEVKKJX-UHFFFAOYSA-N 460.328 4.155 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@H](N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 19790681 ZPMMMGRZQPOWTP-NRFANRHFSA-N 476.495 4.110 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 137823332 QBDDFGGAIVCOHJ-YTFSRNRJSA-N 464.905 4.408 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 245255234 GHNGAUZSLLTQRK-APSVEGKFSA-N 497.982 4.366 0 50 JIAA CC(C)(C)OC(=O)N[C@H](c1noc(-c2cc(Br)cc3nc(O)[nH]c23)n1)C1CC1 1875270712 YTUHKDMHIQNFLV-LBPRGKRZSA-N 450.293 4.057 0 50 JIAA C[C@H]1CN(c2ccc(Cl)c(F)c2)CCN1C(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 1875343131 DCTAJCDHYZZLMQ-AWEZNQCLSA-N 495.001 4.087 0 50 JIAA CC(=O)N1CCC[C@H]1c1nc(-c2ccnc(-n3cncn3)c2)nn1[C@H](C)c1ccc(C(C)C)cc1 1875347365 MHUKABKBWWLMEF-JPYJTQIMSA-N 470.581 4.337 0 50 JIAA CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 1145198 MSLZCDDJLQSFCS-FQEVSTJZSA-N 466.611 4.168 0 50 JIAA COC(=O)c1ccc([C@H]2Oc3ccc(OC)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2542248 GDBIAVKCSNSCNH-JWQCQUIFSA-N 484.487 4.425 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 6552770 ZPMMMGRZQPOWTP-OAQYLSRUSA-N 476.495 4.110 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N[C@@H](C)c3cn(C)nc3C)cc(NC(C)=O)c21 11790128 AYRPDTXBNUAFPP-AWEZNQCLSA-N 462.529 4.354 0 50 JIAA Cc1cc(=O)c(C(=O)NCC2C3CC4CC(C3)CC2C4)c(C)n1C[C@H]1COc2ccccc2O1 12149383 FLZDXRHFVGKRBF-FFPPQBBVSA-N 462.590 4.107 0 50 JIAA COc1ccc([C@H](C)N(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)cc1 12245217 YTIUWHFYBVXJEG-VKGTZQKMSA-N 489.547 4.036 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(F)c2)sc2c1CCN(C(=O)CC1CCCCC1)C2 12278801 CHURJKCMPMLWOY-UHFFFAOYSA-N 494.610 4.330 0 50 JIAA O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 13326652 LITOAFLJHZNYMN-UONOGXRCSA-N 469.390 4.384 0 50 JIAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 15072196 OPDDMDKBJFHDMA-VMPITWQZSA-N 471.579 4.423 0 50 JIAA CC1CCN([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c2cccs2)CC1 15859986 MNXMWSCWDVWZBN-IBGZPJMESA-N 453.564 4.377 0 50 JIAA COCCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2cccs2)C3)CC1 20599239 HWPRIEMBGOPSEB-XMMPIXPASA-N 495.670 4.001 0 50 JIAA O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 22112644 ZBPUWGDUVAAWJY-HSZRJFAPSA-N 497.440 4.312 0 50 JIAA in-vitro CCOc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)cc1 169758411 ZMMGFJFGVASWGK-SFHVURJKSA-N 468.311 4.428 0 50 JIAA CC(=O)Nc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1 169780716 RNZHOJPIKMLGOA-UHFFFAOYSA-N 482.382 4.150 0 50 JIAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 239284841 CDPOFXVLELFQGF-SZMVWBNQSA-N 498.347 4.226 0 50 JIAA CC(=O)Nc1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c(C(F)(F)F)c1 855002276 RVKCUHSAKNICDY-CMDGGOBGSA-N 463.437 4.469 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 662042 MXPUHHGHJJWOSK-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 683408 UGJLLISDGFKUQH-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA Cc1c(N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 832943 HNKCRSOXDGVYPZ-LJQANCHMSA-N 453.757 4.023 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1149987 MAGGYPZWFASBHD-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CN(Cc1cccs1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 11782690 HXTPKDRSKMAJRY-FQEVSTJZSA-N 485.650 4.204 0 50 JIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 12039319 XVVVTVRQBZEJNQ-XMMPIXPASA-N 471.557 4.046 0 50 JIAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(-c4ccccc4)cc2)CC3)cc1 12041099 FGVUZPCNVWHZPI-UHFFFAOYSA-N 465.601 4.284 0 50 JIAA Cc1ccccc1N1CCN(C(=O)c2c(CCc3ccccc3)n(C[C@H]3CCCO3)c(C)cc2=O)CC1 15072336 GGVXVXQBCTZYIA-AREMUKBSSA-N 499.655 4.392 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cccc(Br)c2)cc1 101668470 WKEDETYMEKEZQR-XGHQBKJUSA-N 477.424 4.258 0 50 JIAA CC(C)(C)OC(=O)N1CC[C@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685943440 CCDFDFQWAURBIC-KRWDZBQOSA-N 466.534 4.332 0 50 JIAA Cc1nn(-c2ccccc2)c2ncc(C(=O)N[C@@H]3CC4(CCN(C)CC4)Oc4ccccc43)cc12 915067899 YJIJOVOJQFRDLW-XMMPIXPASA-N 467.573 4.447 0 50 JIAA Cc1ccccc1C(=O)NC1CCN(C(=O)CN2Cc3ccccc3[C@@H](c3ccccc3)C2)CC1 1348373461 WWDKYONNJCNKDO-MUUNZHRXSA-N 467.613 4.364 0 50 JIAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1ccc2c(c1)C(=O)CCC2 1875288393 ZVDBIUQNJPBGCC-KRWDZBQOSA-N 467.533 4.319 0 50 JIAA Cc1cccc2cc(C(=O)N3CCC4(CC(NC(=O)c5ccc(C(F)(F)F)cc5)C4)C3)nn12 1875325797 DQBYLIPMJCZKMW-UHFFFAOYSA-N 456.468 4.086 0 50 JIAA O=C(Nc1ccccc1C(=O)N1CCC[C@@H](c2cc(O)n[nH]2)C1)c1cccc(Br)c1 2325823699 AXZYVWYBGIDRNO-OAHLLOKOSA-N 469.339 4.150 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 638559 QUFRRDIFAZSLEP-UHFFFAOYSA-N 464.921 4.490 0 50 JIAA CCOc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 1151013 HIWRWNWVLWJFOK-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1 2729321 LQAXJQJUUWWZGX-LJQANCHMSA-N 473.982 4.241 0 50 JIAA NC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCC2 2776694 HJJBIMCHKVEEEZ-UHFFFAOYSA-N 468.482 4.135 0 50 JIAA COc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(=O)(=O)c2ccccc2)cc1 2815547 SFQHGNREOXHQKX-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA Cc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 2872307 QDIWKBKAFMJKNK-UHFFFAOYSA-N 458.923 4.211 0 50 JIAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 2881392 QJGKCSQWRCMFGJ-AWEZNQCLSA-N 496.593 4.300 0 50 JIAA CCc1ccccc1N(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 2983961 KXVKGQGKFOPFMB-UHFFFAOYSA-N 466.603 4.120 0 50 JIAA COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)cc1 9066546 VZSIGJOEZUVVLH-UHFFFAOYSA-N 490.585 4.378 0 50 JIAA COc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2cccs2)c1 9673746 RNOPAKSFXJTDIU-HXUWFJFHSA-N 455.561 4.120 0 50 JIAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@@H]4CC(=O)N(CC(C)C)C4)c(C)o3)c2)s1 12097797 PUOVQRSBFYQNQR-LJQANCHMSA-N 494.617 4.393 0 50 JIAA Cc1cc(C(=O)N2CC[C@H](C(F)(F)F)n3nccc32)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641547 VKEWMBUARIMBOL-MRXNPFEDSA-N 471.395 4.277 0 50 JIAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CC(C)C)C1 14751882 LTOKLXVULLDCDP-SQJMNOBHSA-N 450.623 4.473 0 50 JIAA O=C(c1cnn2cccnc12)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14971126 NIQOLEATVNDTTK-QHCPKHFHSA-N 474.536 4.311 0 50 JIAA CC(C)Cn1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14988688 GOUHUBQDXUOZRL-UHFFFAOYSA-N 493.526 4.349 0 50 JIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 14999392 PRWAZUCWWWXGCZ-HHHXNRCGSA-N 479.584 4.261 0 50 JIAA CC(C)C[C@@]1(C2CCN(Cc3cccc4nccnc34)CC2)NC(=O)N(CCc2cccs2)C1=O 20600669 UVQKROLKLBGFKL-MHZLTWQESA-N 491.661 4.483 0 50 JIAA CC[C@H](OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 239339212 LVVBGBNWVMAVBE-LQYAQLHQSA-N 455.510 4.062 0 50 JIAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C1=O 239439209 ZOWFYCUQIGXTKQ-XBRIKIQZSA-N 451.350 4.159 0 50 JIAA c1ccc(COCc2nnc(N3CCN(Cc4ccccc4)CC3)n2CCOc2ccccc2)cc1 408524850 FKEQOIBGFVVVKN-UHFFFAOYSA-N 483.616 4.396 0 50 JIAA COc1cc2c(cc1OC)CN([C@H]1CCN(Cc3cccc(Cl)c3)C[C@H]1CCC(=O)O)CC2 1565525825 XDHLJWVWPOHIIP-OFNKIYASSA-N 473.013 4.471 0 50 JIAA COc1ccc(-c2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cs2)cc1OC 1775965339 YKZZTKOATRCCIC-HOTGVXAUSA-N 474.604 4.292 0 50 JIAA CC(C)n1nc(CC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc2c1=O 1775972099 VPPBHKYBBRGXNT-HSZRJFAPSA-N 494.595 4.076 0 50 JIAA Cc1cc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCO[C@@H](C)C2)c2c(C3CC3)noc2n1 1875254892 SHIXLEJGIITGDA-IFXJQAMLSA-N 472.948 4.393 0 50 JIAA COCCn1ccc2ccc(NC(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc21 1875287892 FHODXKRGCABKRW-IBGZPJMESA-N 496.575 4.401 0 50 JIAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)cc1OCC 1875334373 LGFFAXVMDMNOBI-UHFFFAOYSA-N 462.550 4.052 0 50 JIAA COc1ccc(-c2cc(=NC(=O)c3cc(NC(=O)NCc4ccccc4)ccc3O)[nH][nH]2)cc1C 2325875549 WDYLJQZDUUMKSI-UHFFFAOYSA-N 471.517 4.095 0 50 JIAA Cc1ccc(-c2csc3nc(SCC(=O)NC[C@H]4CCCO4)n(-c4ccccc4)c(=O)c23)o1 1098156 PIYUUUGIXWLZHM-QGZVFWFLSA-N 481.599 4.403 0 50 JIAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(O)c(OCC)c1 1123431 UFHRQPULKAUVQH-UHFFFAOYSA-N 481.545 4.293 0 50 JIAA COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(I)c1O 1182586 OXRRWWLXUNAUHE-DHDCSXOGSA-N 467.284 4.242 0 50 JIAA O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(Cn2cc(Br)cn2)cc1 2794802 KOYBTRNJLRWWEK-UHFFFAOYSA-N 454.303 4.330 0 50 JIAA COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cccc(OC)c5O)c(=O)n42)c2ccccc2CC3)cc1 8445227 QQLHVDUBXWWWQD-OCEWKHMESA-N 496.588 4.042 0 50 JIAA O=C(NCCCn1ccnc1)/C(=C/c1ccc(-c2ccc(F)cc2)o1)NC(=O)c1ccccc1 9086181 VIVXTNDJGGMPSM-QJOMJCCJSA-N 458.493 4.260 0 50 JIAA CN(CC[C@@H]1CCCCO1)C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(-c1ccncc1)n2C 12161129 FUFNDMOLKXHHKD-NRFANRHFSA-N 475.593 4.405 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NC[C@H](C)c3ccccc3)cnc21 14531388 PTRSJMQTFRMUEI-FUHWJXTLSA-N 450.539 4.033 0 50 JIAA C[C@@H](NC(=O)c1ccc(CN(CCO)Cc2ccccc2)[nH]c1=O)c1cccc2ccccc12 14957941 TXJRFGPLNHXWBO-HXUWFJFHSA-N 455.558 4.014 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc4nccnc4c3)CC2)N(C)C(=O)c2ccco2)c1 14993566 PPGGWVCEWJTCNC-AREMUKBSSA-N 498.583 4.467 0 50 JIAA O=C(Cc1ccc(N2CCC(NCCCc3ccncc3)CC2)cc1)NCCc1cccc(F)c1 14995260 DFGSBSUGYWZBOQ-UHFFFAOYSA-N 474.624 4.313 0 50 JIAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1 16475365 AVODCBLSOYIPBY-UHFFFAOYSA-N 455.001 4.254 0 50 JIAA C[C@@H]1[C@@H](N2C(=O)[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)CCC[C@H]1C 245245148 AFJQEJOCFVFBRV-YSYLPMMESA-N 465.394 4.275 0 50 JIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]1(C)C=C[C@H]3[C@]34C=C[C@@]13c1ccccc1CC4)C2 248331381 GYADQJKRVWCFCY-YFJNBRQUSA-N 455.602 4.479 0 50 JIAA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257348265 CZWCJGAMABAMRM-OKWPJSDUSA-N 478.626 4.187 0 50 JIAA COc1ccc(C[C@@H](NCc2nc(N)nc(=Nc3ccccc3C)[nH]2)c2ccc(OC)cc2)cc1 499056055 ZNELFXLCMMKEAT-XMMPIXPASA-N 470.577 4.019 0 50 JIAA O=C(Nc1ccc(-n2cccn2)nc1)c1cnn(-c2ncccc2Cl)c1C(F)(F)Cl 730963291 LKUQKXJTJQWFPX-UHFFFAOYSA-N 450.236 4.042 0 50 JIAA CCC(=O)c1ccc(OC[C@H](O)CN2C(=O)[C@H](c3ccccc3)N(Cc3ccccc3)C2=O)cc1 1875258208 WLUSJPIDCWFMDK-BVAGGSTKSA-N 472.541 4.225 0 50 JIAA C[C@@H]1CCCC[C@H]1CC(=O)N1CCC[C@H](C2CCN(c3nnnn3-c3ccccc3)CC2)C1 1875337941 JTFGHRDIJQVYOB-PUHATCMVSA-N 450.631 4.334 0 50 JIAA O=c1c2ccccc2ncn1C1CCN(c2nc(-c3ccc(Br)cc3)no2)CC1 1875359051 SBCRONPCLGBVGJ-UHFFFAOYSA-N 452.312 4.051 0 50 JIAA COc1cccc([C@@H](CNC(=O)[C@@H](O)c2ccsc2)NC(=O)c2cc3c(C)ccc(F)c3[nH]2)c1 2325877196 MGKIXASTCIJMMT-GGAORHGYSA-N 481.549 4.006 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(Cl)cc2)cc1 637519 XVLFDRUSAIFJHE-UHFFFAOYSA-N 486.977 4.249 0 50 JIAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(Br)cc1 1226860 ZAZJXYQDJXOWPC-OAHLLOKOSA-N 498.196 4.215 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(F)c2)cc1 2260324 FRUJBGBVCWFTSS-UHFFFAOYSA-N 451.483 4.272 0 50 JIAA CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1Cl 2838568 ZPMYESXKZPIIMT-UHFFFAOYSA-N 476.027 4.388 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C(=O)OCC)c1C 4197173 DRGRSJDCUUMCCQ-UHFFFAOYSA-N 492.579 4.012 0 50 JIAA COc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCCC(C)C 8606607 KWYWJDLKQKCSAO-SANMLTNESA-N 479.577 4.452 0 50 JIAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3ccccn3)CC2)c1 11909048 KDQUCMJIFRLEDT-UHFFFAOYSA-N 478.666 4.238 0 50 JIAA Cn1ccnc1[C@H]1CCCCN1C(=O)c1ccc(-n2cc(NC(=O)Cc3cccc(F)c3)cn2)cc1 11910191 DTDYXFUYTMPVNC-XMMPIXPASA-N 486.551 4.294 0 50 JIAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(C(=O)c1c(F)ccc(F)c1F)CC2 12029241 OUCSHXYJGUIEHX-QGZVFWFLSA-N 455.480 4.186 0 50 JIAA COc1cccc(C[C@@]2(C3CCN(Cc4c(OC)ccc5ccccc45)CC3)NC(=O)N(C)C2=O)c1 12052258 MYPHJAGCJKCSPM-LJAQVGFWSA-N 487.600 4.232 0 50 JIAA O=C(NCc1ccc(F)c(F)c1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12217412 IVYHROPJTVKSBO-UHFFFAOYSA-N 475.455 4.144 0 50 JIAA Cc1c(C(=O)NCc2cccc(OC(F)(F)F)c2)sc2ncnc(N[C@@H]3CCOC3)c12 12452297 JNYLIBFZQMDQQN-CYBMUJFWSA-N 452.458 4.029 0 50 JIAA COc1ccccc1CCN[C@@H]1CCc2c(sc3ncn(Cc4cccc(F)c4)c(=O)c23)C1 14990577 DBJPECHZLJDJKG-HXUWFJFHSA-N 463.578 4.344 0 50 JIAA CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1sccc1C(=O)OC 20214276 HAHKACCHVYWKMU-UHFFFAOYSA-N 460.581 4.073 0 50 JIAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cc(C)ccc2C)CC3)o1 23130164 VIYNYIAOUSJCRR-HSZRJFAPSA-N 479.625 4.210 0 50 JIAA CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccc(C)cc3c2=O)CC1 96027686 OJIWBTVNVIJMCC-UHFFFAOYSA-N 466.651 4.103 0 50 JIAA COc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 238937272 UVOFNFYZAGDDSB-ZHALLVOQSA-N 479.529 4.243 0 50 JIAA biogenic COc1ccc(CCNC(=O)CN2C(=O)c3cc4ccccc4cc3Oc3ncccc32)cc1OC 253402828 GREOPRSOFHWVND-UHFFFAOYSA-N 483.524 4.363 0 50 JIAA C[C@]1(c2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)cc2)NC(=O)NC1=O 918586616 YRZAKYBFMJDJMF-AREMUKBSSA-N 454.461 4.348 0 50 JIAA COc1ccc(-c2nnc(SCC3=CC(C)(C)N4C(=O)C(=O)c5cc(OC)cc3c54)o2)cc1 1740816472 HKTSYTLHMSGPAS-UHFFFAOYSA-N 463.515 4.251 0 50 JIAA O=C(O)COc1ccccc1CN1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857702406 AEGLOIWWMFRENJ-DEOSSOPVSA-N 480.605 4.139 0 50 JIAA Cc1ccn(-c2cccc(C(=O)N3CCC(Cc4noc(-c5cc(C6CC6)on5)n4)CC3)c2)n1 1875350312 IFJKZWPYCFKQPO-UHFFFAOYSA-N 458.522 4.191 0 50 JIAA CC(C)(C)OC(=O)N1Cc2ccccc2[C@H](CNCC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 1875351852 LICFQOJUSMYWNY-OAQYLSRUSA-N 499.055 4.113 0 50 JIAA C[C@@H](OC(=O)CSCc1nc(O)c2c3c(sc2n1)CCC3)c1nc2ccccc2n1C 2325824289 XLSXZCNLPGEPFZ-GFCCVEGCSA-N 454.577 4.310 0 50 JIAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3n2)c1 1060136 KGNXZMFSQGEYMU-UHFFFAOYSA-N 470.407 4.082 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 1130382 GNXGNJKTNBOVGQ-AWEZNQCLSA-N 473.986 4.182 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(C)cc2)cc1OC 1204401 DNWWZCLGRMNBKS-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)c1 3053078 SKWWGEOPEMGBCW-HNNXBMFYSA-N 450.750 4.247 0 50 JIAA Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)c2)on1 9268725 SAWMOFBFQZCITM-UHFFFAOYSA-N 457.571 4.288 0 50 JIAA COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 11783907 WFASGJSBRKLYIZ-BSBODGDASA-N 490.600 4.347 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H]2CCc3ccccc32)c2c(c1)ncn2CCc1ccccc1 11784930 PMFAHQNVICZFLP-DEOSSOPVSA-N 468.557 4.281 0 50 JIAA Cn1nc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c2ccccc2c1=O 11934440 RDUQKYXGASMJLH-JOCHJYFZSA-N 451.526 4.336 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N3CC[C@H](N(C)C)C3)c2-c2cccs2)nc1-c1ccc(F)cc1 11975325 GSUVUOOWIVUPRR-IBGZPJMESA-N 476.581 4.281 0 50 JIAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N[C@H]2CCCc3ccccc32)c1 12218080 ICHNWLSRAAAXCW-VWLOTQADSA-N 479.621 4.145 0 50 JIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2[nH]nc3c2CCCC3)cc1OCc1ccco1 12241019 FWPWEDRWKSHWHX-LJQANCHMSA-N 465.550 4.291 0 50 JIAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCC(C)(C)CO)C3 12512539 MVGYKGSZSUWTSW-GOSISDBHSA-N 477.630 4.134 0 50 JIAA COc1ccc(CN2CCc3c(c(C(=O)NCCCc4ccccc4)nn3Cc3ccncc3)C2)cc1 14542143 ZKGRVMBCMCFNKY-UHFFFAOYSA-N 495.627 4.256 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cccc(Cl)c1)CC2 14740562 KHUMOIXGRACIRE-UHFFFAOYSA-N 486.012 4.184 0 50 JIAA CN1CCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)[C@@H](c2ccccc2)C1 14999928 RKFBOSOUJVKQGQ-YWEHKCAJSA-N 494.035 4.185 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)o2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 15768517 YVKACFNIVYNWIB-SFQUDFHCSA-N 485.290 4.159 0 50 JIAA O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1)c1cccs1 100180349 VCCNVWVUQYPUNP-OAQYLSRUSA-N 479.989 4.087 0 50 JIAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)F)cc2)C(=O)N1Cc1ccccc1 136026716 WJIBTSVQFRQWPY-FDFHNCONSA-N 450.441 4.335 0 50 JIAA Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4C[C@H](C)O[C@@H](C)C4)ccc3c2=O)c1 170626125 HWWPDKXFKAZFQL-SLFFLAALSA-N 453.535 4.051 0 50 JIAA O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCCN(Cc2ccccc2)CC1 247873325 RXOPDLMFOUGHAT-UHFFFAOYSA-N 461.566 4.483 0 50 JIAA COC(=O)c1cn(C[C@@H](c2ccc(OC)cc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588598 WBRXAQZCRPJIPL-IBGZPJMESA-N 456.502 4.093 0 50 JIAA C[C@H](C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1)N1CCN(c2ccc(F)cc2)CC1 1875335505 PSSGKBAGWYINBQ-LJQANCHMSA-N 457.553 4.196 0 50 JIAA CN1CCN(C)[C@H](CNC(=O)c2cc(/C=C/c3cccs3)nc3ccc(Br)cc23)C1 2325855506 DBQURQMAEQGFNF-IPLHWJFFSA-N 485.451 4.205 0 50 JIAA Cc1c(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2F)cnn1-c1ccccn1 2325862472 VKQKHWKFILKNKN-QFIPXVFZSA-N 456.930 4.436 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC 675723 BGYAOMCCISKVPS-UHFFFAOYSA-N 459.749 4.255 0 50 JIAA Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 1069789 CYGSDSNESZKRDL-UHFFFAOYSA-N 473.602 4.469 0 50 JIAA O=C(NCCc1ccccc1)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCCC2 1099085 JCCREZATSIVUDT-OAQYLSRUSA-N 462.571 4.378 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1Cl 1120475 PYTDXMFKYLYSHQ-VIFPVBQESA-N 452.157 4.061 0 50 JIAA O=C1c2ccccc2S(=O)(=O)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 1909575 WKGIOKRDMIIZNM-OAHLLOKOSA-N 475.353 4.307 0 50 JIAA Cc1cc(=O)oc2cc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)n3C)ccc12 2791934 MXJGJZKOMDHQLR-UHFFFAOYSA-N 485.363 4.390 0 50 JIAA Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2841153 KDKWXBVFEVDMQZ-CQSZACIVSA-N 473.396 4.352 0 50 JIAA COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2978585 VKYUAERLCJXZCE-UHFFFAOYSA-N 450.988 4.255 0 50 JIAA COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(F)cc(F)cc3Br)n2)cc1 6645358 GATUJGSGQJPDQY-UHFFFAOYSA-N 455.284 4.252 0 50 JIAA COC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(Cc2ccccc2)c1C 8916564 OFBJDWCMZNJBRG-UHFFFAOYSA-N 458.561 4.193 0 50 JIAA O=C(C1=NN(c2ccccc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12)c1ccccc1 9556419 BYRVROBEZIBBDY-PZJWPPBQSA-N 474.314 4.066 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CC(=O)N(Cc2cccnc2)C1=O 11966358 KXBLCYUSFFHBQG-DTNFUDIFSA-N 471.601 4.014 0 50 JIAA C1=CC[C@H](CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)CC1 12042819 SZBIKRUZJRBUEW-QHCPKHFHSA-N 481.710 4.286 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1 15002210 ZDSHHXGANDBSKV-XMMPIXPASA-N 464.635 4.036 0 50 JIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 16226055 XYYOFRUWHBYYSX-IYBDPMFKSA-N 453.366 4.077 0 50 JIAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCOCC3)[C@H](c3ccccc3)C2)cc1C 35801701 WVNGYVAJWPXAQF-QFIPXVFZSA-N 453.633 4.331 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2O)CN1Cc1ccccc1C(F)(F)F 39355178 RAMJOHAHYJBKNH-UTKZUKDTSA-N 472.463 4.110 0 50 JIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O 217780849 ZFNCQRPYJQKJEY-CQSZACIVSA-N 474.421 4.050 0 50 JIAA biogenic CC(C)C[C@H](C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 240555792 GXGXBLUBIPOBBX-ZONZVBGPSA-N 487.644 4.397 0 50 JIAA Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2C)cc1 253427469 MQRQQFFTAZUNGG-QHCPKHFHSA-N 483.615 4.215 0 50 JIAA Cn1ccc(CC(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c1 299769978 YOORGEGSOIUSDQ-UHFFFAOYSA-N 473.617 4.170 0 50 JIAA CC(C)[C@H](NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)c1nc(-c2nc[nH]n2)no1 334163251 XXLRFQYJONRZOC-SFHVURJKSA-N 452.902 4.214 0 50 JIAA CCOc1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)ccc1OCC(=O)N1CCCCC1 1325864768 XJRQYYNWJINANL-UHFFFAOYSA-N 497.548 4.219 0 50 JIAA COc1ccccc1N=c1[nH]c(CNC2(c3ccc(Cl)cc3F)CCCCC2)nc(=N)[nH]1 1875334962 MTKJCXXVWDHZOH-UHFFFAOYSA-N 456.953 4.200 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)c(C)c1 675595 KGEMFWCXMGPHFZ-UHFFFAOYSA-N 457.552 4.370 0 50 JIAA CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O 721174 MHYOLZRPLFWQHQ-UHFFFAOYSA-N 456.514 4.033 0 50 JIAA COc1ccc(Br)cc1CN1CCC(N2CCN(c3ccccc3OC)CC2)CC1 1167502 GJQGMSXSQBBHFD-UHFFFAOYSA-N 474.443 4.253 0 50 JIAA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S 1185341 BIMBMDYDLFFWAE-LJQANCHMSA-N 474.424 4.228 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 2089104 UALKMVLXYZWUQB-UHFFFAOYSA-N 464.653 4.237 0 50 JIAA CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 2841206 MYDPTNAITKYTJK-UHFFFAOYSA-N 467.595 4.091 0 50 JIAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 2870034 TVVJJSZVILSYEW-UHFFFAOYSA-N 479.385 4.384 0 50 JIAA COc1ccc(NC(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(C)c(C)c4)=C3C)CC2)c(OC)c1 8603250 ASYKUPJMXFYIDT-UHFFFAOYSA-N 497.617 4.144 0 50 JIAA Cn1c(=O)c2c(nc3n(CC45CC6CC(CC(C6)C4)C5)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 8846458 YDEZOQYTQOVSMA-UHFFFAOYSA-N 477.996 4.223 0 50 JIAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)CC3)c2)C1(C)C 9614309 UWUZCMSRRRJNRI-ZEQRLZLVSA-N 495.645 4.010 0 50 JIAA CCOc1ccc2nc(N3CCCN(Cc4ccc(OC)c(OC)c4OC)CC3)nc(C)c2c1 11787804 TXPQLUCCILZDRN-UHFFFAOYSA-N 466.582 4.075 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccoc2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 11813112 BGEOBGHDTOTMQK-UHFFFAOYSA-N 452.894 4.320 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11972853 PHPCLSUEACYHSA-IDISGSTGSA-N 488.632 4.154 0 50 JIAA COc1ccccc1[C@@]1(CC(=O)N(C)[C@H](C)c2cccs2)CC(=O)N(C2CCCC2)C1=O 12155004 XBNUFMDMRBWQIT-CRICUBBOSA-N 454.592 4.306 0 50 JIAA C=Cc1ccc(C(=O)N2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CCOC)C3=O)CC2)cc1 12156277 TYRDFDKUNIMDMA-MHZLTWQESA-N 496.007 4.015 0 50 JIAA CCCN(C[C@@H]1CCCO1)C(=O)c1cc(NS(=O)(=O)CC)cc2nc(-c3ccccc3)n(C)c12 12243346 OJFKFKQUUBUTIR-FQEVSTJZSA-N 484.622 4.033 0 50 JIAA COc1cc(CN(C(=O)c2ccc(C)s2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 12243462 QCOIOAAXVBQACF-QFIPXVFZSA-N 493.629 4.393 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc3ncccc3c2)CC1)N(C)C(=O)Cn1cccn1 12246933 YVXRROZIBXDVSE-MUUNZHRXSA-N 495.627 4.362 0 50 JIAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCC(C)(C)CO)C3 12512533 MVGYKGSZSUWTSW-SFHVURJKSA-N 477.630 4.134 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1CCC(C)C 14540313 JPITXEBYFGXEJI-UHFFFAOYSA-N 468.554 4.457 0 50 JIAA CNS(=O)(=O)c1cc(NCc2ccc(OC)c(C)c2)cc(C(=O)Nc2cccc(SC)c2)c1 14543049 KEXBCSDYISUQNS-UHFFFAOYSA-N 485.631 4.498 0 50 JIAA COCc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2ccccc2F)n1 14969223 MLQXUFRCIDTMKB-FQEVSTJZSA-N 486.429 4.043 0 50 JIAA CO[C@@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)CSc2ccccc2)C1)c1ccccc1 15069154 XSUHJQOEEJYSAE-AREMUKBSSA-N 475.614 4.071 0 50 JIAA O=C(c1ccccc1)N1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1 20081894 WEEORUMVUCILNS-VSGBNLITSA-N 497.620 4.372 0 50 JIAA aggregator O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H](NCc1ccc(F)cc1F)CC3 20997824 AOINDBCKEYDOHZ-SFHVURJKSA-N 452.530 4.021 0 50 JIAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 245329237 YPJRDMQHTFIOQP-DWKCODDLSA-N 490.774 4.386 0 50 JIAA OC(CCN(CC[C@@H]1CN2CCC1CC2)[C@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 248024611 KQESRIXJIRNIGA-OFSOJUDTSA-N 473.705 4.441 0 50 JIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 409413191 FNVURJASYAXYIZ-LADGPHEKSA-N 451.615 4.190 0 50 JIAA biogenic Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)CCCCC2)o1 1857526917 NRQJXPFGBXIVAK-SFHVURJKSA-N 452.555 4.192 0 50 JIAA COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)c(Cl)c2Cl)Cc2ccccc21 2325818995 LTDDBAPWFHZRAY-GFCCVEGCSA-N 479.179 4.217 0 50 JIAA O=C(c1ccc(COc2ccccc2Br)o1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 655498 UYAGNELDKQZYBO-QGZVFWFLSA-N 465.197 4.042 0 50 JIAA CC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1076714 GSLAHJGYYGNFGB-PAIGMYNKSA-N 479.532 4.385 0 50 JIAA COc1cc(NC(=S)NC(=O)c2ccccc2Br)ccc1NC(=O)c1ccco1 1093001 HOLXHMDTONTJIX-UHFFFAOYSA-N 474.336 4.430 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(COc2ccc3c(c2)CCC3)o1 2463940 MMQPKNYTQDZNTF-UHFFFAOYSA-N 466.559 4.384 0 50 JIAA CCCc1cc2c(=O)n(NC(=O)[C@@H](C)n3nc(C(F)(F)F)c(Cl)c3C)c(C)nc2s1 2780331 OGFKZHMHBUIDTQ-SECBINFHSA-N 461.897 4.227 0 50 JIAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1ccc2c(c1)OCO2 11997089 HECQIXWVKSFLCA-UHFFFAOYSA-N 469.497 4.490 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12037508 YZQYWTHTIQGLAV-WXVAWEFUSA-N 473.598 4.402 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190233 YIFQSPOBXMGWIC-GKVSMKOHSA-N 465.550 4.089 0 50 JIAA CCOC(=O)N1CCC(N2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)CC1 12387566 KSXFTKWYPRYRGB-QGZVFWFLSA-N 451.995 4.400 0 50 JIAA COc1ccc(CN2C[C@@H](C(=O)NC3CCCCC3)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC 14733754 NTYBWKAQENLQBG-LEWJYISDSA-N 497.611 4.369 0 50 JIAA COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2ccc(CC(C)C)cc2)cc1OC 20602462 WZCKFCVHHVIHRO-UHFFFAOYSA-N 471.623 4.069 0 50 JIAA CC(C)Oc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 20784627 UGJVOZVTYCGGEA-HSZRJFAPSA-N 450.627 4.210 0 50 JIAA CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 138824823 NJNHMQHWMOVCTF-IZBJGVDFSA-N 457.548 4.415 0 50 JIAA CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 204961911 FJPQEOQGIZSLES-UHFFFAOYSA-N 494.539 4.031 0 50 JIAA in-vitro O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12 239235501 WBXVAXJMDKXTKO-IWNAYQHTSA-N 470.500 4.463 0 50 JIAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cn1ccc(=O)c3ccccc31)CC2 303083504 WRFXIHOQRWJLRH-MUUNZHRXSA-N 454.526 4.193 0 50 JIAA COc1ccc(N(C(=O)Cc2ccccc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 628545 GBLIOAPFVWGAOP-UHFFFAOYSA-N 486.549 4.403 0 50 JIAA CC1CCN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1 644070 JSPKOSBKBNCGDT-UHFFFAOYSA-N 488.675 4.099 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1138304 LIFVRDTVUFWOEX-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COc1cccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)c1 1149066 JCIUMGXNPMNEOY-UHFFFAOYSA-N 452.532 4.040 0 50 JIAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2c(OC)ccc3ccccc23)c(OC)c1 1152496 WKGITWFTRXIHGC-QHCPKHFHSA-N 463.559 4.297 0 50 JIAA COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1I 2866463 VOWNSBIUCJMJHJ-UHFFFAOYSA-N 458.104 4.407 0 50 JIAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 2905358 AGACQMKDYIUYOH-DXRVJIQQSA-N 486.808 4.286 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 8603470 AQMQJAXSFARIEB-QFIPXVFZSA-N 487.512 4.099 0 50 JIAA COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9590913 NDYXAJZYGMHQDN-UHFFFAOYSA-N 458.458 4.203 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c2c(c1)nc(-c1ccncc1)n2C 11909301 NAZYDFFADDOUAI-HNNXBMFYSA-N 477.952 4.365 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN([C@@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 11980581 JLGGGOQUZRBEHB-GBXCKJPGSA-N 480.653 4.328 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(CCc3ccccc3)CC2)N1CCc1ccccc1 14539935 JBDMIWKUYSHRNV-UHFFFAOYSA-N 468.601 4.166 0 50 JIAA Cc1cccc2c(NCc3ccccc3F)nc(CNS(=O)(=O)c3ccc(F)cc3)nc12 14966428 OOWXPMXEIHHRBQ-UHFFFAOYSA-N 454.502 4.307 0 50 JIAA COc1ccc(Br)cc1/C=c1/sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 16730542 SRVHKPFNFXIUHX-VIZOYTHASA-N 483.174 4.444 0 50 JIAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(C)cc4Cl)CC3)c2c1 20213157 XMOARKHDPGDBGJ-UHFFFAOYSA-N 453.970 4.074 0 50 JIAA CCCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCN(Cc4cccc(OC)c4)CC3)ccc12 23361269 IRKXZBRSTGPZSX-UHFFFAOYSA-N 496.633 4.148 0 50 JIAA COc1cccc(CN2CCN([C@@H]3CCC(=O)N(Cc4cccc(C(F)(F)F)c4)CC3)CC2)c1 23362974 FMQXUXVMXNMTMV-HSZRJFAPSA-N 475.555 4.413 0 50 JIAA C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccc(F)cc1 169765339 OKJCKBMARVPAAI-KOSHJBKYSA-N 476.552 4.023 0 50 JIAA NC(=O)c1cc(-c2oc3c(c2-c2c(O)oc4ccccc4c2=O)c(=O)oc2ccccc23)ccc1O 888090217 KWVKIBJSMVLTLX-UHFFFAOYSA-N 481.416 4.490 0 50 JIAA O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCCCCC3)ccc1-2)N1CCCCCC1 823246 LNROJQMZZCSTJF-UHFFFAOYSA-N 488.675 4.387 0 50 JIAA O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 1067628 DSMWMZARAKYGNV-DYVFJYSZSA-N 450.442 4.264 0 50 JIAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCc1ccco1 1190592 MTZMEICNLOEVPB-CPNJWEJPSA-N 455.308 4.138 0 50 JIAA COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc(Br)c1O 2843562 MKGMDGNYLLLTEC-INIZCTEOSA-N 485.315 4.476 0 50 JIAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1 2875318 XTTQSXYATLSOHS-UHFFFAOYSA-N 478.617 4.409 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 2890029 XLYBJIRVTWRXIS-INIZCTEOSA-N 471.406 4.028 0 50 JIAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(Br)cc2)cs1 9088009 ICOGZQXHQUBPGU-UHFFFAOYSA-N 456.321 4.197 0 50 JIAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 9130320 ULZZVCGHDNJSKX-IUODEOHRSA-N 479.484 4.428 0 50 JIAA COc1ccc(CN(Cc2cccnc2)C(=O)Cc2ccsc2)cc1OC[C@H]1CCOC1 11791085 RYIRBRUDMVNODT-QFIPXVFZSA-N 452.576 4.339 0 50 JIAA COCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1(c2ccccc2)CCCC1)C3 11911077 CGXJLDIGDXBYOF-HXUWFJFHSA-N 451.636 4.453 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cc3ccccc3o2)cc(C(=O)Nc2ccc(OC)cc2)c1 14755395 CWXHQFZVBQOBCJ-UHFFFAOYSA-N 465.531 4.214 0 50 JIAA CCOc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1 14886752 KLELLXDVYUSNGO-XMMPIXPASA-N 478.589 4.224 0 50 JIAA COc1ccc(CCN[C@H]2CCc3c(sc4ncn(CCc5ccccc5OC)c(=O)c34)C2)cc1 15001248 NQJRCVJKHDLVAG-NRFANRHFSA-N 489.641 4.408 0 50 JIAA Cc1ccc(OCc2c(C(=O)N[C@@H]3CCOC(C)(C)C3)c(=O)cc(C)n2Cc2ccccn2)cc1 19145391 QZQMYWVESVXPTJ-OAQYLSRUSA-N 475.589 4.175 0 50 JIAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ccc(O)cc2)CC1 20220742 VIHWJWRTVWVJHC-UHFFFAOYSA-N 467.616 4.350 0 50 JIAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1 35546331 APSAOWGWFVQKGG-QFIPXVFZSA-N 489.391 4.102 0 50 JIAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3cccs3)C4=O)CC2)c1 55357747 CRYOLWOCJZMAQM-SFHVURJKSA-N 461.587 4.436 0 50 JIAA O=C1N[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 100736376 JDMIFKVQXNVENT-JJRVBVJISA-N 451.203 4.236 0 50 JIAA C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21 101272683 NCHVITJWMLTAOS-DAESXHAQSA-N 471.340 4.431 0 50 JIAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)C1=O 824307304 FZFXRJGUUBENDO-LJAQVGFWSA-N 480.568 4.494 0 50 JIAA O=C(NC[C@@H]1CCCN(C(=O)NCC[C@@H]2CCOc3ccccc32)C1)Nc1cccc(F)c1 1875342628 ZZOOSKHNNALZLI-RBUKOAKNSA-N 454.546 4.325 0 50 JIAA Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCCNC(=O)C[C@@H](c2ccccc2)NCCC1 2356162143 ZOINLCDKOOAJQY-VWLOTQADSA-N 474.605 4.042 0 50 JIAA CCc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 835400 VDGNXEKZKMPTJO-UHFFFAOYSA-N 468.575 4.409 0 50 JIAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccc(Cl)cc3)N4)nc21 2802797 PGTQSKDGQHXRPT-ZFWWWQNUSA-N 473.850 4.188 0 50 JIAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2861946 NNWKBDIZIHRYBF-QHCPKHFHSA-N 487.439 4.193 0 50 JIAA O=C1C[C@H](C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c2ccccc21 11996194 IAIQWDMGZMDMTJ-MHZLTWQESA-N 497.595 4.216 0 50 JIAA CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)Cc1ccc(OC)c(OC)c1)CCO2 11997735 ZSDQMBKNQLLIAB-UHFFFAOYSA-N 475.589 4.085 0 50 JIAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCC[C@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 12050831 OQHNOLGXFJWHQG-PGRDOPGGSA-N 474.536 4.432 0 50 JIAA COc1cccc(C[C@]2(C3CCN(Cc4ccc(-c5ccco5)cc4)CC3)NC(=O)N(C)C2=O)c1 12184351 ZVKBDGGNIRDGMM-MUUNZHRXSA-N 473.573 4.330 0 50 JIAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCN(C2Cc3ccccc3C2)CC1 12217865 PEWNWPPEOSPTFQ-NDEPHWFRSA-N 487.669 4.386 0 50 JIAA COc1ccc([C@@H](C)N(C)C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)cc1 12245092 XEZHQCUPFYVVQM-CPJLOUKISA-N 488.506 4.483 0 50 JIAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)C(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 12246077 YQPUGMWPYBGNKN-IBGZPJMESA-N 495.583 4.337 0 50 JIAA COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)N3CCCC3)C2)cc1OC 14542765 CVOQXNXPRVQNNA-WIOPSUGQSA-N 478.633 4.332 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccc(Cl)s2)C3)n1 14974735 BANZMLONGLTOHG-UHFFFAOYSA-N 466.968 4.064 0 50 JIAA CC(C)(C)N[C@@H](NC(=O)N[C@H](NC(C)(C)C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 19300956 FGSMZXCNVZAVLO-HTQZYQBOSA-N 465.080 4.454 0 50 JIAA CCOC(=O)C1CCN(c2nc(-c3ccc(SC)cc3)ccc2C(=O)N2CCSCC2)CC1 19742451 RURNXPHUFGVXFR-UHFFFAOYSA-N 485.675 4.439 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cc(F)ccc2F)CN1Cc1ccc(Cl)cc1 19837622 CQQVNBBNBNYMHY-UPVQGACJSA-N 470.951 4.062 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc2c1CCN(Cc1ccccc1)C2 19848248 GKASWJNGBXWXPH-FQEVSTJZSA-N 474.476 4.296 0 50 JIAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 20214245 XMOJLMCNEFVHOY-UHFFFAOYSA-N 486.619 4.335 0 50 JIAA CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCOS(=O)(=O)O)[C@@H]2[C@@H]1O 68247544 XGIYOABXZNJOHV-APIYUPOTSA-N 472.688 4.459 0 50 JIAA COc1ccc(CN2C=C(C(=O)OCc3ccc(C(C)(C)C)cc3)C(C)=NS2(=O)=O)cc1 169755167 LPCKONSKHGFVNL-UHFFFAOYSA-N 456.564 4.141 0 50 JIAA COc1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Br)cc2)OC3)cc1OC 169759797 WLGZPMCKXBUZJI-HXUWFJFHSA-N 458.312 4.187 0 50 JIAA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2ccc(Cl)cc2)C1(C)C 245238476 QIRZFAXCHZGXTJ-NYUBLWNDSA-N 488.034 4.255 0 50 JIAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)[C@@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 1318187007 IOSCCQKEKZRUDB-WZONZLPQSA-N 485.506 4.028 0 50 JIAA Cc1c(Br)cccc1C[C@H](CO)CNC(=O)Cc1ccc(F)cc1Br 1875309245 AIFZBAJJIBBXOK-ZDUSSCGKSA-N 473.180 4.169 0 50 JIAA C[C@@H](C(=O)NC[C@@H]1CCC[C@H](Cn2cc(C(C)(C)C(=O)O)nn2)C1)c1ccc(C(F)(F)F)cc1 1875356350 UNTQAYDQSKHKSB-ZACQAIPSSA-N 480.531 4.385 0 50 JIAA O=C(COc1ccc2ccccc2c1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 671162 YICYWDDZNCPYJC-UHFFFAOYSA-N 489.391 4.404 0 50 JIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1OC 836935 JHKWFGMVJSBDIG-KRWDZBQOSA-N 476.813 4.425 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 4109559 BXDFLPQSKOROTP-UHFFFAOYSA-N 484.350 4.022 0 50 JIAA CCOC(=O)C[C@H]1CCCCN1C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11999880 MWOMXASUZDGXBP-KCWPFWIISA-N 450.579 4.146 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 14186021 JZVAGNYHKKGWGI-UHFFFAOYSA-N 466.603 4.251 0 50 JIAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)CCc1c[nH]c3ccccc13)CC2 14531999 LTXRMNPDGNBOLH-UHFFFAOYSA-N 462.472 4.011 0 50 JIAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3csc(C)n3)CC2)c1 15006013 XDTAJUSFANIOMH-QHCPKHFHSA-N 471.623 4.053 0 50 JIAA CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691808 XPYWFFWHGHZAHT-GOTSBHOMSA-N 452.551 4.062 0 50 JIAA COc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc(OC)c1OC 55437985 XBOAHZJPXZZSNF-UHFFFAOYSA-N 461.562 4.287 0 50 JIAA O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O 100360904 RRHGSCFLDXVUNI-UHFFFAOYSA-N 456.406 4.220 0 50 JIAA biogenic CCCCOc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239309728 HUMWHQLCZUNJEO-FAFIDUEOSA-N 485.580 4.435 0 50 JIAA O=C(Nc1ccccc1-n1ncc2c(O)ncnc21)c1cc(-c2cccnc2)n(-c2ccccc2)n1 1875256690 UICQHEHARLADGP-UHFFFAOYSA-N 474.484 4.021 0 50 JIAA O=C(Nc1ccc(F)cc1)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1 1875334944 LRGZQHARSMWCIS-UHFFFAOYSA-N 460.435 4.487 0 50 JIAA COC(=O)[C@@H](NC(=O)[C@@H]1CCc2cc(Br)ccc21)c1ccc(OCC(F)F)cc1 2325823902 IGBHETHZDGESDX-MJGOQNOKSA-N 468.294 4.153 0 50 JIAA C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3c(c2)SCC(=O)N3)CC1 2325853510 RPIQLQTXQUWFEK-CQSZACIVSA-N 460.397 4.012 0 50 JIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 676928 JZBINCICJVLYPU-UHFFFAOYSA-N 470.547 4.180 0 50 JIAA Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)c1 947624 ZOWBUFFSGZRGDG-UHFFFAOYSA-N 452.679 4.344 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2cc(Cl)ccc2Cl)cc1 1051280 RUKVLYFZTHBHGV-UHFFFAOYSA-N 453.347 4.407 0 50 JIAA O=C(NCCOc1ccc(Cl)cc1)c1ccccc1OCC(=O)N1CCc2ccccc21 2862910 PLCADMQKJARJAE-UHFFFAOYSA-N 450.922 4.117 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)n1 2969306 QPZJPOCELFDOJQ-UHFFFAOYSA-N 485.616 4.235 0 50 JIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)c1C 3182390 DUIGDUXIRKNVJK-UHFFFAOYSA-N 450.314 4.107 0 50 JIAA CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)COc1ccc(Cl)cc1)CC2 11840082 CCPQNCRAHMWWAZ-RPWUZVMVSA-N 470.997 4.121 0 50 JIAA Cc1nn(C)c(Cl)c1CN1CCC([C@]2(CC(C)C)NC(=O)N(CCc3cccs3)C2=O)CC1 11983129 NQOZGICATBNYQV-DEOSSOPVSA-N 492.089 4.235 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc(OCCO)c1)CC2 12001352 ROPNCKYQCIERFP-FTJBHMTQSA-N 492.641 4.153 0 50 JIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2cn4ccsc4n2)C3)s1 12079762 NTXIEAQEMDBLNQ-MRXNPFEDSA-N 455.536 4.128 0 50 JIAA CC[C@@]1(C2CCN(Cc3ccc(Cl)cc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12122621 RMIVZGRSFFHBAO-QHCPKHFHSA-N 461.031 4.260 0 50 JIAA Cc1cc(CNC(=O)c2cc(NC/C=C/c3ccco3)cc(S(=O)(=O)Nc3ccccc3)c2)[nH]n1 14537855 VOZDFYVZZNVHSQ-WEVVVXLNSA-N 491.573 4.167 0 50 JIAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14744520 QKFRIXIULPYAMF-UHFFFAOYSA-N 459.594 4.408 0 50 JIAA CC(=O)NCCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccccc1Cl)C2 14973406 YPCGIHAZNFGAGZ-HSZRJFAPSA-N 482.005 4.055 0 50 JIAA CC(C)Cn1cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1 14979990 CFXHKNWBGBQCOE-HXUWFJFHSA-N 467.488 4.147 0 50 JIAA CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N1C(=O)OC(C)(C)C 43763524 WRSQHQPXHPGOBV-RBUKOAKNSA-N 489.569 4.128 0 50 JIAA CCCCn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21 100479190 MDVJQWSJKDJRBM-UHFFFAOYSA-N 462.287 4.364 0 50 JIAA Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618162 RCWIAYWURHSBPT-QHCPKHFHSA-N 487.578 4.046 0 50 JIAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N(c4ccc(Cl)cc4)O[C@H]3C2=O)c1 229968686 SAUBBCXGPBQBGT-RBZQAINGSA-N 494.931 4.417 0 50 JIAA Cc1ccc2nc([C@@H]3CCCN(C(=O)c4ccc(NC5=NS(=O)(=O)c6ccccc65)cc4)C3)[nH]c2c1 727488090 HZLHXUBLYUJNRS-LJQANCHMSA-N 499.596 4.452 0 50 JIAA COc1ccc(-c2nc(-c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cs2)cc1OC 1775965340 YKZZTKOATRCCIC-HZPDHXFCSA-N 474.604 4.292 0 50 JIAA O=C(CN1C(=O)Cn2c(cc3ccccc32)C1=O)N[C@@H](c1ccccc1)c1cccc(Cl)c1F 1875362718 PTWBQGMYPSFOQW-VWLOTQADSA-N 475.907 4.322 0 50 JIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)c(C)c1 3105145 BCSIQGLYKKOITJ-UHFFFAOYSA-N 472.950 4.416 0 50 JIAA CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5461502 FDLTZZCJHNWUFH-IZZNHLLZSA-N 488.584 4.408 0 50 JIAA COc1ccc(-c2noc(CNC(=O)COc3ccc(C(C)C)cc3Br)n2)cc1 9194206 VZKAQZDSOAWPRH-UHFFFAOYSA-N 460.328 4.326 0 50 JIAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1Cl)Nc1ccc(C(=O)O)cc1 9240704 LDGICYASGFRTIV-UHFFFAOYSA-N 465.922 4.412 0 50 JIAA CC(C)CN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccccc3F)CC2)C1=O 11880951 BNJRBSGYGFTOCI-AREMUKBSSA-N 455.549 4.366 0 50 JIAA CC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)cc2ncn(CCc3ccccn3)c12 12242703 DEZXRKPZVTYSQY-QHCPKHFHSA-N 475.593 4.054 0 50 JIAA C[C@@H](CNC(=O)c1ccccn1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14996549 FJYMSLHHOUUHFA-FQEVSTJZSA-N 464.997 4.255 0 50 JIAA COC(=O)[C@@H](CCSC)NCc1cc2cc3c(cc2nc1OCc1cccnc1)CCC3 14998268 BNABLVJTIAMHAP-JOCHJYFZSA-N 451.592 4.082 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 137953861 IDSGBPNADCNRLW-YZUZCNPQSA-N 494.931 4.417 0 50 JIAA CNC(=O)CC[C@@H]1CN(Cc2ccccc2Cl)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206297949 HWNUFLHTSQQLDP-QPPBQGQZSA-N 473.036 4.018 0 50 JIAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 240886243 IOCVWRUGWPKBAJ-KZNAEPCWSA-N 453.612 4.487 0 50 JIAA O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 245255173 FXSIPIBKXVOZHF-GIINYHILSA-N 476.558 4.272 0 50 JIAA COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)c1ccc(C[C@@H]2CC(=O)NC2=O)cc1 1875309272 DAUHXMHLKYMDNE-CJFMBICVSA-N 470.569 4.174 0 50 JIAA COc1cc(CN[C@H]2Cc3ccccc3NC2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 2325872774 MNZWJDSRILHASJ-NRFANRHFSA-N 499.489 4.385 0 50 JIAA CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c2c1C 936971 FHCZQXZRNCIEAX-UHFFFAOYSA-N 463.515 4.374 0 50 JIAA Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN)cc3)nc21 3815499 MAXZESONWXTISA-UHFFFAOYSA-N 456.333 4.383 0 50 JIAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1cccc(OCCO)c1)CC2 11838379 YFYZLCDFJVEPOK-AREMUKBSSA-N 462.634 4.288 0 50 JIAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c1=O 12204402 FQWIJOSUFHDYKL-HXUWFJFHSA-N 478.515 4.310 0 50 JIAA C[C@@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1ccco1 19836737 PHUBXLCREARTDW-LJQANCHMSA-N 451.542 4.089 0 50 JIAA Nc1c(-c2ccccc2)cnc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn12 20218494 UHRPTWYJFTWOQX-UHFFFAOYSA-N 461.573 4.285 0 50 JIAA CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=O)c3ccc(Cl)cc3)C2=O)cc1 100083841 QUJGZCGDOHPKAB-NRFANRHFSA-N 452.894 4.306 0 50 JIAA CCOc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc1OCC 169753914 JUHOKQCKUODBSD-FQEVSTJZSA-N 464.566 4.282 0 50 JIAA COc1cccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCc3c(C)noc3C)cc2)c1 195529507 PXINJIOJJFVRTO-ARMFNRFLSA-N 478.545 4.389 0 50 JIAA C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)N1CCOCC1 229997896 ICOHPFWDUVZEQJ-GDKKVTFASA-N 475.928 4.244 0 50 JIAA CCOC(=O)C1=NO[C@@]2(C(C)=O)[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257355487 AXLCQADHHYRVGY-TWTYWHGFSA-N 471.594 4.384 0 50 JIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cccc(OCC(N)=O)c3)C2=C1O 888089124 JRIAIWJXCIYFEC-RUZDIDTESA-N 486.572 4.401 0 50 JIAA O=C(N=c1cc2c(Br)cccn2[nH]1)NCc1ccc(-n2cnc3ccccc32)cc1 1875351314 ROFJUHPVICMBAS-UHFFFAOYSA-N 461.323 4.179 0 50 JIAA O=C(C1CC=CC1)N1C[C@]23CCCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2c1CCC2)C3 1875360198 AZDDLDGMFZWILC-VSGBNLITSA-N 455.606 4.203 0 50 JIAA COc1ccc([C@@H]2CN(C(=O)Nc3cnc(Br)c(Br)c3)CCO2)cc1 2325827573 KIWHZZMVLUENPH-HNNXBMFYSA-N 471.149 4.221 0 50 JIAA CCCc1c(C)c2ccc(OC(=O)[C@@H](CCC)NS(=O)(=O)c3ccc(C)cc3)cc2oc1=O 627627 NRUPTTMVFRIDQH-JOCHJYFZSA-N 471.575 4.415 0 50 JIAA COc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc(OC)c1 1193404 KMDLBSLBLICLHQ-APSNUPSMSA-N 469.662 4.306 0 50 JIAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 2801662 CAICEVJMRSMKEB-UHFFFAOYSA-N 460.943 4.262 0 50 JIAA COC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)CC1 11782800 QCYZVJDUUOLQBX-UHFFFAOYSA-N 474.561 4.429 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccncc3)c3ccccc3C)CCC(=O)N2)cc1OC 11790434 LQMKBIGAORPVPY-VMPREFPWSA-N 487.600 4.285 0 50 JIAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1nc(-c3ccccc3)cs1)C2 12149449 VTTSYVDJIILADZ-ZFWWWQNUSA-N 468.604 4.313 0 50 JIAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCc2csc(Cc3ccccc3)n2)c1=O 12218027 YXLHATMRQGXXPU-UHFFFAOYSA-N 492.645 4.108 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NC[C@H](C)Oc3cccnc3)c21 12246564 YADSABIWNNYZPX-INIZCTEOSA-N 475.524 4.413 0 50 JIAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cnn(C)c2C)CC1 23340522 XJLPMYLFLUVZJQ-MUUNZHRXSA-N 461.654 4.095 0 50 JIAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CC[C@H](c5ccccc5)C[C@H]43)C2=O)cc1 230156726 YNACSKIDWWWLQS-OGWZEYOOSA-N 499.542 4.412 0 50 JIAA CCCC[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 239175748 QOZUQGFFIPGLBX-ZCDWBDFESA-N 483.990 4.077 0 50 JIAA CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 248188824 JEXSZTVPKBXZFV-LILGSFCHSA-N 497.570 4.392 0 50 JIAA Cc1nn(C)c2nc(C(C)C)cc(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c12 1775942467 POWRCKFKOOEDMI-KESTWPANSA-N 459.594 4.345 0 50 JIAA Cc1c(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)[nH]c2c1C(=O)CCC2 1857698963 CKQLHJXOOIDNRA-JOCHJYFZSA-N 491.632 4.471 0 50 JIAA CNS(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C)cc3OC)c(F)c2)ccc1F 1875330899 HWXLVJZRZOPKRM-UHFFFAOYSA-N 462.474 4.235 0 50 JIAA CCN1CCN(c2ccc(NC(=O)c3cnc4c(c3)c(C)nn4-c3nc4ccccc4[nH]3)c(C)c2)CC1 2325730132 WYQFEDVMCSMYPB-UHFFFAOYSA-N 494.603 4.308 0 50 JIAA C[C@H]1CCCc2nc(S(=O)(=O)Nc3cccnc3Nc3ccc(Br)cc3)cn21 2325825027 ABXFRUXXGJGMSS-ZDUSSCGKSA-N 462.373 4.482 0 50 JIAA CC(C)(C)OC(=O)[C@H]1CCC[C@@H]1NS(=O)(=O)Cc1cc(Cl)ccc1Br 2325876200 MQFUXHBLILUWNK-ZFWWWQNUSA-N 452.798 4.032 0 50 JIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2I)cc1 821205 KSTQWHBLQPNCQU-AWEZNQCLSA-N 484.359 4.107 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(I)cc1 1118026 DKESMUQJQIFZQD-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA COc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1120363 JMJLZDYLJXHIGQ-UHFFFAOYSA-N 471.608 4.392 0 50 JIAA Cc1nnc(SCC(=O)Nc2nnc(SCc3cccc(Br)c3)s2)s1 2853344 VXJVOANXCFGDLH-UHFFFAOYSA-N 474.456 4.484 0 50 JIAA aggregator CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 2952116 GKJFFUHXHNHRJG-HNNXBMFYSA-N 454.807 4.008 0 50 JIAA O=C(O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 4916688 KKJBNMLZBHFYAE-UHFFFAOYSA-N 496.038 4.021 0 50 JIAA in-vitro,metabolite COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)cc1 8837935 GEGQKPUELFEZCV-UHFFFAOYSA-N 451.552 4.363 0 50 JIAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)ccc1OCC(=O)O 9601824 CNKAFFIFUZSNFQ-HXUWFJFHSA-N 454.508 4.016 0 50 JIAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)ccc1OC 12156265 CTXBKOXNZHUEJV-DEOSSOPVSA-N 463.622 4.045 0 50 JIAA Cc1csc([C@H](C)N(C)C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)n1 12166351 PZNNIUGLAXEYHA-HFJWLAOPSA-N 461.587 4.355 0 50 JIAA COC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NC(=O)c2ccccc2Cl)c1 14956513 BHUUEWZEKYTDDM-INIZCTEOSA-N 458.942 4.200 0 50 JIAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4sccc4C)C3)cc2)CC1 19938899 GKBGXKOBPKGLNF-QFIPXVFZSA-N 485.650 4.262 0 50 JIAA CCn1c(SCC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20602332 BJMOYXGMSRESBW-CLCXKQKWSA-N 487.935 4.174 0 50 JIAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 230001936 MKVKUCLVLAUIQG-BHDDXSALSA-N 480.879 4.317 0 50 JIAA O=C(NCCc1nnc2ccccn12)c1cc(-c2ccncc2)nc2ccc(Br)cc12 919808240 VXZKAGSEYLSJDQ-UHFFFAOYSA-N 473.334 4.075 0 50 JIAA Cn1ncc(C(=O)NC[C@]23CCC[C@H]2N(C(=O)OC(C)(C)C)CCC3)c1Cc1ccccc1 2325825347 NFKXIIWFDSBUCQ-ATIYNZHBSA-N 452.599 4.311 0 50 JIAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCc4ccccc4C3)nc2s1 2876363 NGHOKNGCQQHYGT-UHFFFAOYSA-N 451.573 4.085 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccs1 8425304 GCTRAHAPNUTIQW-QJKHOBJASA-N 479.410 4.167 0 50 JIAA O=C(CCc1nc2cc(F)ccc2[nH]1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 12218613 LNMMTFZSPZTCGP-RUZDIDTESA-N 458.537 4.387 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1OC 12413603 LKIMSMXFJJKHPY-UHFFFAOYSA-N 489.594 4.469 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCC3)cnc21 14743221 FTEWWVIKFCERHH-UHFFFAOYSA-N 464.566 4.395 0 50 JIAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 16700114 GANOSYNRHWABCE-GFCAVMEOSA-N 482.627 4.039 0 50 JIAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ccccc2O)CC1 20220750 NAGTZTAEBFSDKB-UHFFFAOYSA-N 453.589 4.426 0 50 JIAA COc1ccccc1[C@@H]1CN(CC(=O)NCCc2cnn(-c3ccccc3)c2)Cc2ccccc2O1 39510343 PJOSWLNJDLUXEB-NDEPHWFRSA-N 482.584 4.176 0 50 JIAA CCCC[C@H](CC(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239254609 YMBRBFFTAJKUOY-MMAQUTHASA-N 463.574 4.111 0 50 JIAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12 248046894 VSTDPMJSUXRNFT-WIOPSUGQSA-N 493.398 4.444 0 50 JIAA COc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)/C=C/c2ccccc2)CC1 253369949 KJSWRXSAKVWKSA-ZKWFEMHUSA-N 473.617 4.217 0 50 JIAA COc1ccc(CCNC(=O)N2CCc3[nH]c4ccc(OC(F)(F)F)cc4c3C2)cc1OC 409414804 XCWJSYOQHXFFFH-UHFFFAOYSA-N 463.456 4.394 0 50 JIAA biogenic O=C(c1csc(-c2ncccn2)n1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857699664 XYAZFMQFBIRVHC-OAQYLSRUSA-N 477.634 4.312 0 50 JIAA COc1ccccc1[C@H](NC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12)c1ccccc1 1875256676 ODRRMNXDTCUNDQ-AVPJRLCVSA-N 458.583 4.492 0 50 JIAA CCN(CC)CCn1cc([C@H]2CCCCN2C(=O)c2ccc(Oc3cccc(F)c3)cn2)nn1 2325824916 VJMLFPBDIMIRDL-XMMPIXPASA-N 466.561 4.314 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2997283 NSVNHXLEBVZZHE-FNGUVFISSA-N 485.030 4.174 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(C=O)CC2)c2n1-c1ccccc1S[C@H](c1ccccc1Cl)C2 11814480 JTJHXVMSEAHDJY-DEOSSOPVSA-N 494.016 4.103 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC(c3nc4cc(F)ccc4[nH]3)CC2)(Cc2cccs2)N1 12242569 VVNWXIGEGOLSAN-DEOSSOPVSA-N 454.571 4.141 0 50 JIAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H](NCc1ccc(OC(F)(F)F)cc1)CC2 14755730 DBGBHJQWCZXDDC-LJQANCHMSA-N 472.511 4.179 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)COc1ccccc1Cl)C2 14881745 DKGSSRYDCLFHSU-UHFFFAOYSA-N 467.928 4.076 0 50 JIAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Br)cc2)c1 15768344 WQMBBNRCMMNXPJ-CPNJWEJPSA-N 469.291 4.238 0 50 JIAA COc1ccccc1NC(=O)Nc1nnc(-c2ccccc2I)s1 17045603 IWIOEDIRGZUSLK-UHFFFAOYSA-N 452.277 4.462 0 50 JIAA O=C(O)c1ccc(Oc2nc(Oc3ccc(C(=O)O)cc3)nc(Oc3ccc(C(=O)O)cc3)n2)cc1 59229495 PVNSFMMAPGZJAU-UHFFFAOYSA-N 489.396 4.343 0 50 JIAA CCOC(=O)C1=C(CN2CCC[C@@H](C(F)(F)F)C2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 252444072 ZUAYHBPOZGQAPA-UZLBHIALSA-N 451.489 4.007 0 50 JIAA O=C(Nc1ccc(I)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 949247 JLCIULMFBRIDJK-UHFFFAOYSA-N 484.359 4.108 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Br 1049359 CVOIZTBAYFCKSH-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA COc1ccc(O[C@@H]2C(=O)N(Cc3ccc(F)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 2849620 OYFLOFYTGNQJKM-ZCYQVOJMSA-N 467.493 4.391 0 50 JIAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1 2860988 ODDWGKPDHUNQNE-UHFFFAOYSA-N 458.396 4.321 0 50 JIAA CCCCc1ccc(-n2c(-c3ccccc3)c(CC)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9308604 JAOWLEZGLOEQGZ-UHFFFAOYSA-N 455.562 4.248 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1 9804818 QVHAMGABMGZEHK-UHFFFAOYSA-N 480.586 4.314 0 50 JIAA CCc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1 9892199 UXFQTDYHXGFRCZ-RUZDIDTESA-N 459.565 4.078 0 50 JIAA CCCc1c(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 11789346 VYEDXHAKMKHTOU-KRWDZBQOSA-N 472.545 4.254 0 50 JIAA CC(=O)c1ccc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)s1 12053772 VUBLQNJKZRSUQZ-QHCPKHFHSA-N 492.645 4.078 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)CC(=O)N(Cc2cccnc2)C1=O 12099491 NWOMDXKVUVBQON-RNWIMVQKSA-N 485.559 4.132 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cccc3cnccc13)CC2 12281914 XORTXLQPNVBVTB-FTJBHMTQSA-N 461.631 4.318 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)cc1 13750079 COVIULGLOZCWLQ-UHFFFAOYSA-N 474.542 4.267 0 50 JIAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2 14542183 HWXCTWPAFRVBNF-HXUWFJFHSA-N 459.594 4.203 0 50 JIAA CNS(=O)(=O)c1cc(NCc2ccc(F)cc2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14740456 WVKTULMDTJCSGA-UHFFFAOYSA-N 453.539 4.087 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)N3CCC[C@H](c4nc5ccccc5o4)C3)CCC(=O)N2)ccc1F 14879147 HNDNGXZTZSNBJT-PPHZAIPVSA-N 479.552 4.353 0 50 JIAA O=C(c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1)N1CCSCC1 14958556 ZFWDIMIKLBCJFE-UHFFFAOYSA-N 454.567 4.245 0 50 JIAA COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(CCc3cccs3)C2=S)cc1 15320193 RVOKAOHRJYWLAI-OAQYLSRUSA-N 465.600 4.330 0 50 JIAA Cc1ccc(Cl)cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 15822022 QPJUWSNEPONQJE-UHFFFAOYSA-N 484.021 4.193 0 50 JIAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1cc(C)c(C)cc1C)CC2 23340394 IFRFUIAJHHQTEA-UHFFFAOYSA-N 489.616 4.025 0 50 JIAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(Br)cc1 100919099 LQKPKCJDIDINPN-PBFVBANWSA-N 454.320 4.246 0 50 JIAA CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169294775 NJNHMQHWMOVCTF-JYBIWHBTSA-N 457.548 4.415 0 50 JIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239038391 DBWUIZGNBARRLJ-PBOUVOLGSA-N 481.596 4.223 0 50 JIAA COC(=O)c1cc(NC(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)OC(C)(C)C)ccc1Cl 1875309154 UVUXJBKZRBAFDJ-CTNGQTDRSA-N 487.984 4.090 0 50 JIAA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)N[C@@H]2CCN(c3ccccn3)C2)c1 2325874473 NRLWPYMYCCXTMM-OAQYLSRUSA-N 479.378 4.034 0 50 JIAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1c(F)cccc1Cl)n2Cc1ccccc1Cl 637565 WLFJEOXQWYAZQK-UHFFFAOYSA-N 465.337 4.210 0 50 JIAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNS(=O)(=O)c1ccc(Cl)cc1 801799 VWNNVASBQAJEIG-UHFFFAOYSA-N 453.951 4.041 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2cc(C)cc(C)c2)cc1OC 821164 JROYQCUFLDZMKP-UHFFFAOYSA-N 482.602 4.175 0 50 JIAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1124867 XNIUVXVJNMKNQH-UHFFFAOYSA-N 451.957 4.393 0 50 JIAA COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1C 2850964 ZBUTXCDAPISEQE-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA COc1ccc(Cc2n[nH]c(SCC(=O)Nc3ccc(Br)cc3F)n2)cc1 9261696 LPSPFQWUZSMRGT-UHFFFAOYSA-N 451.321 4.037 0 50 JIAA C[C@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)C1 11782565 RGWNCGLFZNZZED-ICSRJNTNSA-N 463.553 4.097 0 50 JIAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 11784577 VHLWJSRIYVZPKR-JOCHJYFZSA-N 480.609 4.335 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@@H](C)Oc1ccccc1)C2 11786289 VAHIAHDHXAKAQA-LJQANCHMSA-N 475.614 4.394 0 50 JIAA Cn1c(-c2ccncc2)nc2cc(C(=O)N(CCO)Cc3ccccc3)cc(NC(=O)C3CCC3)c21 11790633 UMXSFGVGGRQNFD-UHFFFAOYSA-N 483.572 4.009 0 50 JIAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1)N1CCCC1 11909777 XZVBXSSWPDFKOI-UHFFFAOYSA-N 485.506 4.340 0 50 JIAA O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 11996003 FCTIDTYPKURSCO-SQJMNOBHSA-N 482.632 4.300 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCc2ccc(C)o2)c1=O 12168045 GLDJEZNPCJNXJG-NRFANRHFSA-N 491.588 4.141 0 50 JIAA FC(F)(F)COc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(N2CCCCC2)n1 12363333 JHFRZKXMNYMTOC-UHFFFAOYSA-N 455.525 4.200 0 50 JIAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)ccc1OC 14985844 CAKGPPCHDQIICA-NRFANRHFSA-N 483.638 4.184 0 50 JIAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1 15006663 PKLZEAIZJNQSOS-RUZDIDTESA-N 497.586 4.424 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1cc(F)cc(F)c1)CC3 20137276 GKMBIDHCIQAHMS-FQEVSTJZSA-N 466.557 4.411 0 50 JIAA COCc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1CC1CCCCC1 64074236 WPQRUECXYXHMAT-SANMLTNESA-N 491.676 4.199 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCCCN(C)C)cc1F 1775974099 LBVWBPDTVCVMJT-NHCUHLMSSA-N 450.558 4.249 0 50 JIAA Cc1nccn1-c1cc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c2ccccc2n1 1875255899 CUIDYMPPPKVNIE-XMMPIXPASA-N 467.573 4.447 0 50 JIAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N(Cc1cccnc1)C1CC1 2325879354 RKKZOXCCLQVPRK-UHFFFAOYSA-N 450.383 4.321 0 50 JIAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(OC)c(OC)cc1OC 684487 VUMWMALBANUFEK-QFIPXVFZSA-N 468.535 4.121 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3n2)cc1OC 845003 URDIIYRDHUUWFS-UHFFFAOYSA-N 462.453 4.424 0 50 JIAA O=S(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)c2cc(O)ccc2c1 1226983 AZWLEOHSTMDFSZ-UHFFFAOYSA-N 454.529 4.147 0 50 JIAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2853117 ZAOGNOPGYYWHIB-UHFFFAOYSA-N 456.951 4.280 0 50 JIAA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2867136 CMRZKMUNIHVHMN-ZDUSSCGKSA-N 493.511 4.064 0 50 JIAA COC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc3c2=O)cc1 3185651 OZSGDYYCRYMOHT-CQSZACIVSA-N 497.500 4.499 0 50 JIAA CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1O 4133601 MZZBBSFHRBZEOS-QGZVFWFLSA-N 453.333 4.009 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2ccc(C)s2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 12162603 XQFGYRWQYZFYIV-JTHBVZDNSA-N 471.667 4.031 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12162866 DZTVBVKTQUJYOB-XRHLQHRESA-N 490.581 4.283 0 50 JIAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=S)NC1CCCCC1 13323852 GGFDTUXCAWKWOA-UHFFFAOYSA-N 462.666 4.124 0 50 JIAA COc1cc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(C(C)=O)cc1OC 13882198 BYKIEIKDTZQLHU-CBKSTNSXSA-N 458.946 4.086 0 50 JIAA COc1ccccc1CNC(=O)c1ccc(-c2ccc(SC)cc2)nc1N1CCC(O)CC1 19220595 CSSLQKBIAATUME-UHFFFAOYSA-N 463.603 4.370 0 50 JIAA COC(=O)CN[C@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccc(OC)c(OC)c1OC 170618426 PXRNIOVMGNNDFU-HSZRJFAPSA-N 498.963 4.470 0 50 JIAA CSCC[C@H](NC(=O)[C@@H](C)c1ccc(C[C@H]2CCCC2=O)cc1)c1nnc2ccccn12 223242022 MPYBXZNJEAIJIR-WMQCIHAUSA-N 450.608 4.355 0 50 JIAA CC(=O)O[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@H](C(C)=O)[C@]13C)[C@H](OC(C)=O)C[C@@H]1C[C@H](OC(C)=O)CC[C@@]12C 257348426 FMUPNCPXKLFJKC-YYHJYVIISA-N 476.610 4.249 0 50 JIAA COc1ccc(CN(C)c2nnc(C)n2Cc2ccc(-n3cccn3)cc2)cc1OC(F)F 1875333170 GGVPEXPSCVFWDF-UHFFFAOYSA-N 454.481 4.067 0 50 JIAA O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccccc1C(F)(F)F 2325711819 JJUTWYVGQYSCDD-UHFFFAOYSA-N 460.441 4.126 0 50 JIAA CC[C@H](Sc1nc(CC(=O)Nc2nnc([C@H](CC)c3ccccc3)s2)cs1)C(N)=O 2325852389 CRWFWFXPPPAJIR-CABCVRRESA-N 461.638 4.074 0 50 JIAA COc1ccc([C@@H](NC(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)C(=O)O)cc1F 2325853139 DYSYLGRKMGDYOP-OAQYLSRUSA-N 480.323 4.428 0 50 JIAA COc1ccc([C@H]2[C@H](C(=O)NCCc3cc(O)cc(F)c3)CCC(=O)N2c2ccc(OC)cc2)cc1 2325873803 UDKWLTLTMCQTHY-VPUSJEBWSA-N 492.547 4.392 0 50 JIAA Cc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CCC4)cc1 1050786 FTFCCOBJPMZHSO-UHFFFAOYSA-N 465.962 4.303 0 50 JIAA O=C(Nc1cc(O)n(-c2c(Cl)cc(Cl)cc2Cl)n1)c1cccc(N2C(=O)CCC2=O)c1 1060256 PTXKXFLNTQIYFL-UHFFFAOYSA-N 479.707 4.444 0 50 JIAA CC(C)COc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1 9347646 MQRHHJGJAOHGQU-YZSQISJMSA-N 486.568 4.352 0 50 JIAA CC[C@@]1(C2CCN(Cc3ccc(C)cc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O 11911147 VFCSFGVMDDIOOG-VWLOTQADSA-N 454.640 4.224 0 50 JIAA CC(=O)c1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cc1 12051682 BDHXNSGVUVPUKT-MDZDMXLPSA-N 459.571 4.182 0 50 JIAA Cc1ccc(C)c(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)c1 12243150 GGJXQUHCARVNCY-LJQANCHMSA-N 460.603 4.439 0 50 JIAA COc1ccc(CNC(=O)c2cc(NCc3ccccc3F)cc(S(=O)(=O)N3CCCC3)c2)cc1 14744554 JVMSNLMULCIOFJ-UHFFFAOYSA-N 497.592 4.161 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCN(c4ccccc4)CC3)c21 14986362 UTLBCSPXVNTQJW-UHFFFAOYSA-N 489.620 4.164 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3scc4c3CCCC4)CC2)NC(=O)N(CCc2ccccn2)C1=O 15001615 CKMPBBCSNZTULZ-MHZLTWQESA-N 494.661 4.208 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)sc2c1CCN(C(=O)CC1CCCC1)C2 15066944 NZSXBLMPUCUHII-UHFFFAOYSA-N 497.038 4.454 0 50 JIAA COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15082154 LFSNYLPUFUNARO-UHFFFAOYSA-N 457.379 4.350 0 50 JIAA COc1ccc(C2=NO[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1 20248255 KQYHCEFNNWMFCR-SANMLTNESA-N 455.558 4.122 0 50 JIAA CCc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 55358698 IIDLVRPKMHYBGB-SANMLTNESA-N 499.655 4.091 0 50 JIAA COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2 55568752 RHPZRHKPADODLS-QHCPKHFHSA-N 480.996 4.058 0 50 JIAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101227962 RIJARNUZIJTVTO-TWOQFEAHSA-N 452.498 4.206 0 50 JIAA CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(Br)ccc21 104309113 PYLZZUKEROSVGY-LSDHQDQOSA-N 494.436 4.011 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 226403770 WPGQABCIAJNACH-ARMQZXDMSA-N 474.557 4.188 0 50 JIAA COc1cccc([C@@H]2[C@H](Oc3ccc(C(F)(F)F)cc3)C(=O)N2C[C@H]2CCCO2)c1OC 248140609 RIZFCXMDVGFJGB-BSIFCXSSSA-N 451.441 4.233 0 50 JIAA COc1ccc(NC(C)=O)cc1NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C 263585785 MKYFUWLRSIYFKD-NRFANRHFSA-N 480.565 4.220 0 50 JIAA biogenic O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 1318155526 SCJPSXGUZDIVGI-WMZHIEFXSA-N 465.981 4.167 0 50 JIAA O=C(N[C@H]1CCCN(c2ncccn2)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875328813 NMCOZUNELAADTB-GKXKVECMSA-N 483.616 4.188 0 50 JIAA COC(=O)[C@@H]1c2cc(Br)ccc2CCN1C(=O)CCc1cccc(F)c1Cl 1875347492 VWOQSVOJSDWXRL-IBGZPJMESA-N 454.723 4.473 0 50 JIAA CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OC 702619 KXXCIHLICUUURY-HSZRJFAPSA-N 466.559 4.488 0 50 JIAA CCOc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 786496 YBCPIYSURNLQMJ-UHFFFAOYSA-N 450.866 4.162 0 50 JIAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 1075025 JVVCJKXFDUUFPC-UHFFFAOYSA-N 461.385 4.391 0 50 JIAA Cc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O)CC3 11840855 QWNKQYWEHDRNGN-SSEXGKCCSA-N 492.579 4.043 0 50 JIAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc(F)cc2Cl)C1 12512725 VACLAWLBLWHZQJ-XXBNENTESA-N 458.961 4.330 0 50 JIAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)C1(c2ccccc2)CC1 55324979 NAZUFSHSMZJLHV-UHFFFAOYSA-N 467.616 4.302 0 50 JIAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 245311911 QPQFCBGRFQUYRQ-UARRHKHWSA-N 484.533 4.072 0 50 JIAA COC(=O)C[C@H]1c2cc3ccc(OC)cc3nc2Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 253412277 QLOXEQDAUZIGMJ-NRFANRHFSA-N 486.524 4.463 0 50 JIAA biogenic CC(C)[C@@H](NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)c1nc(-c2nc[nH]n2)no1 334163250 XXLRFQYJONRZOC-GOSISDBHSA-N 452.902 4.214 0 50 JIAA O=C(CCCc1nc(O)c2ccccc2n1)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775971364 IZCKAHSZRWNQOP-UHFFFAOYSA-N 458.562 4.133 0 50 JIAA Cc1cnc(-c2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2[C@H](C)COc2ccccc2)cn1 1875347650 AVWIMSFTBSKTGU-HXUWFJFHSA-N 470.577 4.312 0 50 JIAA CC(C)C[C@](C)(CNC(=O)C1SCCS1)NC(=O)c1cc2cc(Cl)ccc2n1C 2325876030 ITBKYKQKBGNRCT-OAQYLSRUSA-N 454.061 4.289 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845245 KTRFZHLMRNNVLV-ZDUSSCGKSA-N 469.261 4.086 0 50 JIAA COc1cc(OC)c([C@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1OC 855120 VSUXNZDZSGUISX-XMMPIXPASA-N 471.600 4.401 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1150107 FQNIXJPXEOZGLS-UHFFFAOYSA-N 450.866 4.081 0 50 JIAA Cc1nn(CCCNC(=O)[C@@H](C)n2nc(C(F)F)c(Br)c2C)c(C)c1Cl 2782001 ZQQCIBMBQXYCIH-LLVKDONJSA-N 452.731 4.126 0 50 JIAA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C)o2)nc1C 2843101 JJHXXDOCOSNPFY-QGZVFWFLSA-N 450.472 4.386 0 50 JIAA CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2C)c1 2859234 UHEUIMSGBZXCMM-UHFFFAOYSA-N 466.519 4.144 0 50 JIAA O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2998795 CTACRJWFPGSTRT-UHFFFAOYSA-N 475.767 4.281 0 50 JIAA CC1(C)CC(=O)c2cc(-c3ccccc3)n(CC(=O)OCN3C(=O)c4ccccc4C3=O)c2C1 9860961 HHNZIAWLODDAFT-UHFFFAOYSA-N 456.498 4.107 0 50 JIAA CCOc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)ccc1O 12019955 ZRIRHTQLZWICNP-UHFFFAOYSA-N 450.539 4.085 0 50 JIAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)NCc3ccccc3Cl)c2n1Cc1ccccc1 12097246 RXNWGUVQQMCRLV-UHFFFAOYSA-N 482.993 4.348 0 50 JIAA CCOc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCc1cccnc1 12246062 YUVACKJSWWMFDZ-QPPBQGQZSA-N 487.629 4.408 0 50 JIAA CC(C)c1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 12382974 YZMAFWBSZGYWAY-UHFFFAOYSA-N 455.045 4.279 0 50 JIAA CN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 12653712 UITYOFIALJLCPB-UHFFFAOYSA-N 455.407 4.095 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1c(F)cccc1Cl)CC2 14532099 SWBMDLLBHJECRY-UHFFFAOYSA-N 473.976 4.315 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)CCC(=O)N2)cc1 14968266 LGUIYDXKXKBWFF-SANMLTNESA-N 486.081 4.378 0 50 JIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(C)cc2Cl)CC1 16400978 CTWJMKNYTCOUSN-UHFFFAOYSA-N 479.433 4.487 0 50 JIAA O=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)c1ccc(Cl)cc1Cl 19720642 PUZCILKSDMXPDA-UHFFFAOYSA-N 475.203 4.488 0 50 JIAA COc1ccc(/C=C/C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc1OC 20109605 BYRSLGUTJDKXRM-WYMLVPIESA-N 476.621 4.230 0 50 JIAA Cn1cc(C(=O)NCc2cc3c(s2)CCCC3)c(C(=O)NCc2cc3c(s2)CCCC3)n1 20617362 MWOPASGXLRIREU-UHFFFAOYSA-N 468.648 4.161 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCN(Cc3ccsc3)CC2)(Cc2cccc3ccccc23)N1 23144865 NFZZOXPTYBGXKD-MHZLTWQESA-N 461.631 4.217 0 50 JIAA CN(Cc1n[nH]c2c1CCCC2)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 299787531 OSCQDAJQVTYOJX-SANMLTNESA-N 462.569 4.412 0 50 JIAA CC(C)n1ncc2c(C(=O)OCC(=O)NCCN3CCc4ccccc43)cc(-c3cccs3)nc21 918928352 ARBOODYLVFWHAK-UHFFFAOYSA-N 489.601 4.076 0 50 JIAA CC(C)(C)Cc1cc(NC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)n(-c2ccccc2)n1 1875252925 ROVUBPAZYSRMOZ-UHFFFAOYSA-N 459.550 4.165 0 50 JIAA COc1cccc(Oc2ccc(-c3nc([C@H]4CC4(C)C)nn3-c3ccc(S(N)(=O)=O)cc3)nc2)c1 1875349085 MCTXWXSZLOQKKR-OAQYLSRUSA-N 491.573 4.291 0 50 JIAA Cc1cccc(-n2cnc3cc(C(=O)N4C[C@H](O)C[C@H]4c4n[nH]c(-c5ccccc5)n4)ccc32)c1 1875351772 HZOZEAGMEXOQAX-QPPBQGQZSA-N 464.529 4.067 0 50 JIAA CC(=O)N1CCc2cc(-c3cn(C[C@@H](O)CO[C@H](c4ccccc4)c4ccc(C)cc4)nn3)ccc21 1875352579 MDDDNOYJEVVWEN-GGXMVOPNSA-N 482.584 4.330 0 50 JIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(Cl)ccc3Cl)cc2)c1C 689106 UULUWFGUTKRONV-UHFFFAOYSA-N 470.334 4.417 0 50 JIAA O=S(=O)(c1ccc(I)cc1)N1CCN(c2cc(Cl)ccc2Cl)CC1 936478 ZXXJEMDYZCWJBB-UHFFFAOYSA-N 497.185 4.109 0 50 JIAA CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 983576 RQFPGWUVHLNTRA-GFCCVEGCSA-N 464.893 4.453 0 50 JIAA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1C(F)(F)F 1077302 RQLJORKQKXGKOG-UHFFFAOYSA-N 475.463 4.470 0 50 JIAA COC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl 1091368 WYNGUAATYHVXBK-WUIRLBBUSA-N 485.923 4.266 0 50 JIAA CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCn2nc(C)cc2C)cc1 2740943 ASHNUKSQCOXXRB-UHFFFAOYSA-N 491.617 4.430 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccc(I)cc2c1=O 2848398 QNHXPAGAQGMHLR-UHFFFAOYSA-N 479.343 4.060 0 50 JIAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)Cc1csc(C)n1)C2 11995991 AJOGSJCOAJFNBW-UHFFFAOYSA-N 454.548 4.108 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)N3CCC(Oc4cccc(F)c4)CC3)CCC(=O)N2)ccc1F 12097136 FSBOILKEMSTPJZ-SANMLTNESA-N 472.532 4.015 0 50 JIAA CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCCN(C)C4)c3)oc2C)cs1 12245234 XULXHPWACZFWBL-INIZCTEOSA-N 485.635 4.039 0 50 JIAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cccc(-c5ccco5)c4)CC3)C2=O)cc1 14532801 FRVXZXWANKVUPQ-UHFFFAOYSA-N 459.546 4.384 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NCC(C)C)cc12 14539515 DJFKVMUXGWDHOL-UHFFFAOYSA-N 477.565 4.200 0 50 JIAA CCOc1ccc(CNc2cc(C(=O)Nc3ccc4c(c3)CCC4)cc(S(=O)(=O)NC)c2)cc1 14542776 QYTMCDBWLDVBPR-UHFFFAOYSA-N 479.602 4.347 0 50 JIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC[C@@H]1CCC2(CCN(C(=O)CC(C)C)CC2)O1 14883887 ZWFFGUPJWAEPBQ-QUCCMNQESA-N 451.007 4.118 0 50 JIAA COc1cccc(CCN[C@@H]2CCc3c(sc4ncn(CCCc5ccncc5)c(=O)c34)C2)c1 14977103 DDGHEKRZIHXIOI-OAQYLSRUSA-N 474.630 4.184 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCc4ccccc4)C3)c2C1=O 14988352 YLHIWUBGHVEPKO-PKOBYXMFSA-N 474.586 4.033 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@H]1CC(=O)c3ccccc31)C2 299759512 TUHZMCFIUDZCCJ-YVSHKSEASA-N 471.582 4.036 0 50 JIAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(c2ncc(C(F)(F)F)cc2Cl)CCCN1 1875242370 PAGHHOXMUJKHLY-KRWDZBQOSA-N 482.934 4.150 0 50 JIAA NC(=O)Cc1cc(Br)c(-c2ccc(NC(=O)C3(C(=O)O)CCCCC3)cc2)s1 1875342412 QIKMSMICVBMFLJ-UHFFFAOYSA-N 465.369 4.179 0 50 JIAA CC(C)[C@@H](NC(=O)CCCCCCCCCO)c1cn([C@H](Cc2ccccc2)C(=O)O)nn1 1875355440 KMULBCNWYDJILX-ISKFKSNPSA-N 458.603 4.073 0 50 JIAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)C1=CS(=O)(=O)CCC1 2325825462 QTRFJQDIWVFIJZ-FQEVSTJZSA-N 452.359 4.226 0 50 JIAA Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCCNC(=O)C[C@H](c2ccccc2)NCCC1 2356162142 ZOINLCDKOOAJQY-RUZDIDTESA-N 474.605 4.042 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1Br 674481 YMNFFHDLOUVFHJ-UHFFFAOYSA-N 451.386 4.430 0 50 JIAA CCSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)N(C(C)=O)c1ccccc1-2 1160103 KTPXGDOLZVVSCV-KRWDZBQOSA-N 494.314 4.292 0 50 JIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)c1C 2265723 SWDKQXBDPKHAAP-UHFFFAOYSA-N 474.589 4.433 0 50 JIAA CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccccc5)ncnc4c3cc2CO1 2321058 LUKODZACDZNRFN-UHFFFAOYSA-N 450.589 4.499 0 50 JIAA COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 2837803 PETJXPHPQADYIJ-UHFFFAOYSA-N 475.412 4.317 0 50 JIAA O=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(I)cc2)cc1 3000180 PRENVTXSHAXCDE-UHFFFAOYSA-N 494.306 4.416 0 50 JIAA O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(O)cc1 9008535 JSXQQINPEAOTLW-PDGQHHTCSA-N 460.287 4.347 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](C(=O)c3cccnc3)C2)(Cc2cccc3ccccc23)N1 12038746 IKCMRIOCRYOUBQ-GIGWZHCTSA-N 469.585 4.328 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3ncc[nH]3)ccc2c1NC(=O)c1ccc(C)s1 12217246 MHEXQNZBPHBEEB-UHFFFAOYSA-N 455.565 4.060 0 50 JIAA COc1cccc(-n2c(CNC(=O)Cc3ccccc3)nnc2SCCc2ccccc2)c1 12246770 KVAKGJNMGUSEMY-UHFFFAOYSA-N 458.587 4.470 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccco3)cnc2n1CCc1ccccc1 14538647 DEIRDEYFBXDXMF-IBGZPJMESA-N 488.544 4.246 0 50 JIAA CC(C)Cc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 14989980 GBAPVEDTDCEJBL-JOCHJYFZSA-N 459.638 4.345 0 50 JIAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 15767962 BTKMNVSLRRQXSP-LFIBNONCSA-N 455.264 4.150 0 50 JIAA CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2cc(Cl)c(O)c(Br)c2)NC(=O)N1 16448322 KVULVPAZYKIWID-INIZCTEOSA-N 450.720 4.383 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2cccs2)cc1 238937198 UCNBVVAYWYZUQQ-OAXZXXNLSA-N 480.636 4.484 0 50 JIAA CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(O)c2ccccc21 250247407 UJBFAYBHZXUHBZ-NCMKUFGYSA-N 499.876 4.101 0 50 JIAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499909 RHVLWSXKCVDNIJ-XEMVCRBPSA-N 474.594 4.315 0 50 JIAA biogenic O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)NCCc1nc(-c2ccccc2)no1 1775968509 MOMJSJDBXXOGKK-UHFFFAOYSA-N 458.562 4.392 0 50 JIAA O=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1ccncc1 1857800639 MVZYRXIBWXEPNL-UHFFFAOYSA-N 470.963 4.480 0 50 JIAA CCc1c(C(=O)N[C@H](C)[C@H](OC)c2ccc(Br)cc2)nnn1Cc1ccc(F)cc1 1875337239 UQJCEUOGEJAUBJ-SZNDQCEHSA-N 475.362 4.296 0 50 JIAA O=C(N[C@@H](Cc1ccc(Br)cc1F)C(=O)O)c1ccncc1Oc1ccc(F)cc1 2325823948 JLUUQYKRPQFEIC-SFHVURJKSA-N 477.261 4.340 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 674094 UNAOAHJIBWMBTJ-UHFFFAOYSA-N 454.865 4.102 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n[nH]c3C)n2-c2ccccc2)cc1OC 1124832 HGPCYPBGKCQLPL-UHFFFAOYSA-N 464.551 4.022 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1cc(Cl)cc(Cl)c1 1194203 ORVLTAJZUQMCSV-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCn2cc(Cl)cn2)cc1 2733817 WHQVYJNEFKVJCC-UHFFFAOYSA-N 483.981 4.076 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(C)(=O)=O 2815341 JYUXUBKSJCLHBN-UHFFFAOYSA-N 491.462 4.126 0 50 JIAA Cc1cc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 2870649 FFSYXSAQVNEWJC-UHFFFAOYSA-N 491.860 4.085 0 50 JIAA COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)CC1 2874402 JUIBIRQNRDETSU-UHFFFAOYSA-N 493.629 4.384 0 50 JIAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2ccc(Cl)cc2)C3)cc1 12002097 CNDYSZXKHRKYSW-HXUWFJFHSA-N 455.963 4.073 0 50 JIAA Cc1c(CN(C)Cc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)nc3sccn23)[nH]c2ccccc12 15061504 WSXXDGRYEQNCIK-IYBDPMFKSA-N 451.596 4.067 0 50 JIAA Cc1cccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)c1 15066995 IXJYIODOYIYEPU-UHFFFAOYSA-N 491.705 4.439 0 50 JIAA COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1 20550399 ULUAIPYHZAVVMB-UHFFFAOYSA-N 460.577 4.420 0 50 JIAA O=C1CC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccc2ccccc2c1 23361513 WOYYVBVINNPRIA-AREMUKBSSA-N 471.601 4.267 0 50 JIAA CCc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 55358695 IIDLVRPKMHYBGB-AREMUKBSSA-N 499.655 4.091 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C43CC3)c21 104528517 KEWNNAHLMHJRAV-NNMXDRDESA-N 485.588 4.035 0 50 JIAA COc1cc(-c2nnc(NC(=O)c3cc(C(C)C)nn3-c3ccccc3)s2)cc(OC)c1OC 252482750 DMXWHNKBFVXCTG-UHFFFAOYSA-N 479.562 4.792 0 50 JIAA COC(=O)C[C@@H](c1cc2cc3c(cc2nc1O)OCO3)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623808 MWHUCTSXWJRCNZ-KRWDZBQOSA-N 487.464 4.006 0 50 JIAA biogenic Cc1ccc2nc([C@@H]3CCCN(C(=O)CN4C(=O)N[C@](C)(c5ccc6ccccc6c5)C4=O)C3)[nH]c2c1 727488166 KLDFKVBQUVSNGL-ONOMSOESSA-N 495.583 4.198 0 50 JIAA C=CC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)ccc1F 1776003747 AVNQZTMSLSEKJH-SFHVURJKSA-N 499.543 4.258 0 50 JIAA C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1ccc3[nH]ccc3c1)Cc1cccs1)C2=O 1875322097 IEMCKQLGEHQINE-CRICUBBOSA-N 464.591 4.259 0 50 JIAA CCOC(=O)Cn1ccc2cc(NC(=O)c3cnc4c(c3)c(C)nn4-c3nc4ccccc4[nH]3)ccc21 2325721169 DRSQDHYEQLDWPZ-UHFFFAOYSA-N 493.527 4.375 0 50 JIAA CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc(Cc4cnc(C5CC5)o4)no3)CC2)cc1 2325850207 PBXKQTAMAGPDJN-UHFFFAOYSA-N 470.595 4.392 0 50 JIAA CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1cccc2c(-c3cccc(O)c3F)cccc12 2325900058 JNXDTZFGQKDYGS-UHFFFAOYSA-N 478.545 4.314 0 50 JIAA Cc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1C 1141964 HIJUUAXDZYZODC-UHFFFAOYSA-N 470.522 4.048 0 50 JIAA Cc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)cc1 2379897 PEHMSENOKHRMSC-UHFFFAOYSA-N 455.547 4.100 0 50 JIAA C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccccc2F)n1C 2841548 UVROLGAVSHOBGW-LLVKDONJSA-N 482.368 4.483 0 50 JIAA O=c1oc2ccccc2c(O)c1C(c1ccc(N2CCOCC2)cc1)c1c(O)c2ccccc2oc1=O 9109572 AVRDIUCQSRCBPE-UHFFFAOYSA-N 497.503 4.327 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 9968775 OUHHOBAOATZYBV-UHFFFAOYSA-N 482.558 4.096 0 50 JIAA COC(=O)c1cc(CNC(=O)c2sccc2C)cc(NS(=O)(=O)c2cccc3cccnc23)c1 12279617 SZRNSPINWVGZKO-UHFFFAOYSA-N 495.582 4.122 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c1=O 12451126 KVMOPSUGTNBXBA-UHFFFAOYSA-N 451.489 4.106 0 50 JIAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(Cc2cccc4nccnc24)C3)c2ccc(C)nc12 14535411 VTXWQOPKZQIMSP-UHFFFAOYSA-N 477.568 4.419 0 50 JIAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 14751742 PUWJBCOOWVZCGN-SFHVURJKSA-N 466.582 4.499 0 50 JIAA Cn1cc(C(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)c(=O)c2ccccc21 14988684 JTZDWTWJCYGOGX-JOCHJYFZSA-N 483.568 4.191 0 50 JIAA O=C1C[C@@H](c2ccccc2)CN1CC(=O)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21 43629888 QIUUEZLNBVFMGU-JDXZTTJCSA-N 457.618 4.029 0 50 JIAA CCc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 169758911 JHEGPUIDHBNHGO-AREMUKBSSA-N 486.616 4.194 0 50 JIAA CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n([C@@H](C)C(=O)N2CCc3ccccc32)c1=O 1848442331 GMITWEJGTFBINV-SFHVURJKSA-N 484.531 4.239 0 50 JIAA O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCCN(C2CC2)CC1 1875257917 IGSRXDXKZZSRPD-UHFFFAOYSA-N 455.484 4.263 0 50 JIAA CCN1CCC[C@H](CN(C)c2cc(Nc3ccc(F)cc3OC)ncn2)[C@H]1c1cnn(C)c1 1875334897 JMDVIJMSTYWSJF-OSPHWJPCSA-N 453.566 4.011 0 50 JIAA CCc1cc(C(=O)N(C)CC2CCN(C(=O)c3cc(F)cnc3Cl)CC2)cc(Cl)n1 1875383220 LNAZWYHMPTWABP-UHFFFAOYSA-N 453.345 4.109 0 50 JIAA COC(=O)CCc1cccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820401 SVECXMCCGNVZMN-UHFFFAOYSA-N 463.361 4.319 0 50 JIAA Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(C)c1 1914103 OMQGDLOEPDVSTC-UHFFFAOYSA-N 468.579 4.309 0 50 JIAA CCCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CC[C@H](C)C2 2109072 GDFOKIKRQITVAW-JTQLQIEISA-N 469.032 4.262 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1I 2861015 GCNPGOSYJOVGBO-UHFFFAOYSA-N 460.724 4.388 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1OC 2869538 XFHBDILTGNDHLD-KRWDZBQOSA-N 488.993 4.430 0 50 JIAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1 2880786 CXDFARWWOHHTKK-UHFFFAOYSA-N 468.579 4.307 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccncc2)cc1 8672248 YDHQSPIGUIXMMU-QFIPXVFZSA-N 495.004 4.317 0 50 JIAA CN(CCc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)C1 11790582 FEJWSUUTIKCELI-JOCHJYFZSA-N 487.625 4.462 0 50 JIAA COC(=O)c1cc(CNC(=O)Cc2c[nH]c3ccccc23)cc(NC(=O)c2ccccc2OC)c1 11971771 AAVQHZJBESEZHU-UHFFFAOYSA-N 471.513 4.074 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC(Oc4ccc(F)cc4)CC3)CCC(=O)N2)c(F)c1 12098872 BHPKBHPDOOGGOC-AREMUKBSSA-N 472.532 4.015 0 50 JIAA COCCCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1CC1CCCC1 12152518 ULQKFGNYUDZDAX-UHFFFAOYSA-N 469.601 4.027 0 50 JIAA CC[C@@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2 12163068 PTWBQEAAAFVJRF-LJQANCHMSA-N 458.610 4.127 0 50 JIAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CCn3cccn3)cnc2n1CC(C)C 14534083 CZCGZEBEFZVSOE-KRWDZBQOSA-N 478.553 4.411 0 50 JIAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1cc(C)nc3ccc(C)cc13)CC2 14749448 AQQSSCLXHZJJEL-UHFFFAOYSA-N 497.599 4.053 0 50 JIAA COc1ccc(F)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 14991768 YTDACOUTSBOXNX-SANMLTNESA-N 478.612 4.472 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)o2)C(=O)Nc2cccc(C(=O)O)c2)cc1 15746719 JGGPNSUNKMVHLX-GZTJUZNOSA-N 485.290 4.159 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2C)cc1C 16425774 FNULQHIGVWHZCV-UHFFFAOYSA-N 452.576 4.184 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)c1 20907730 XFMYYLJWJHYWCW-UHFFFAOYSA-N 469.564 4.381 0 50 JIAA CC(=O)Nc1cc(C(=O)N2CCN(Cc3ncccc3C)CC2)c2c(c1)nc(C)n2Cc1ccccc1 20918387 CBRGKZPKYUHZTH-UHFFFAOYSA-N 496.615 4.013 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1F 169758846 OOMARWCERQXDPK-QHCPKHFHSA-N 480.515 4.232 0 50 JIAA O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)Cc1ccccn1 299792718 FOZVCXLNSGNOHA-XMMPIXPASA-N 454.530 4.482 0 50 JIAA COC(=O)N1CCC[C@@H](NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)C1 726553900 IBRIDAZLDKZYIP-MRXNPFEDSA-N 469.339 4.020 0 50 JIAA CCCC(=O)Nc1cccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)c1C 920223464 HUGIKPSGASCSMK-UHFFFAOYSA-N 456.502 4.391 0 50 JIAA CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288325 XCEGFIBDTBVFOT-CPJSRVTESA-N 493.571 4.059 0 50 JIAA Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)NCc3ccc(OC4CCCC4)nc3)C2)cc1 1875342325 LDEYPRRKHLNNCZ-NRFANRHFSA-N 465.598 4.455 0 50 JIAA CC(=O)CC(C)(C)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1 859541 XZEFUODXJBVQCF-UHFFFAOYSA-N 478.632 4.416 0 50 JIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 1147934 PMSSVHAZAYAEQC-UHFFFAOYSA-N 453.466 4.048 0 50 JIAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1)N1CCOCC1 2489871 LXWGWRPVONMXEE-UHFFFAOYSA-N 480.409 4.337 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCCC1=CCCCC1 2858827 FQJIZVOSFXTSCA-UHFFFAOYSA-N 462.999 4.204 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCC(C)C)S(=O)(=O)c1ccc(SC)cc1 2875416 CVUVMGDEFORJIK-UHFFFAOYSA-N 450.626 4.165 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)CCC(=O)N2)c(F)c1 11912118 KFHYPGNGQVUOCJ-ATIYNZHBSA-N 482.531 4.185 0 50 JIAA CCOc1ccc(CNc2cnc3c(c2)c(NC(=O)CC(C)C)c(C(=O)OC)n3CCOC)cc1 14533869 OKFMNKNFHQPFBC-UHFFFAOYSA-N 482.581 4.465 0 50 JIAA CC(C)CN1C[C@@H](C(=O)NCc2cccc(F)c2)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14746061 FMUBUDAOLXNLJL-XZOQPEGZSA-N 451.586 4.163 0 50 JIAA Cc1ccccc1C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCc1c[nH]c3ccccc13)C2 14961502 JHFXOYWRPCSJID-QGZVFWFLSA-N 472.570 4.289 0 50 JIAA C[C@@H](CN1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1)c1ccccc1 15000221 FSDDTFMJKLIJTE-FQEVSTJZSA-N 483.568 4.137 0 50 JIAA COc1ccc(-c2ccc(C(=O)N3CCC([C@]4(CCc5ccccc5)NC(=O)NC4=O)CC3)o2)cc1 19112134 OIUXUUXZYPASFU-NDEPHWFRSA-N 487.556 4.018 0 50 JIAA Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cc(Br)cs1 20427608 CVMKDBQUNJCKEV-UHFFFAOYSA-N 457.806 4.368 0 50 JIAA CCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1 101151114 GPWXIRSATWWFCX-BSRJHKFKSA-N 474.648 4.307 0 50 JIAA CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O 136704399 SIBYGGBNBRCVQI-DGNDGBPUSA-N 490.725 4.055 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 226402364 DBHKTQLGYSTHKU-ARMQZXDMSA-N 474.557 4.188 0 50 JIAA COc1ccc(N2C(=O)[C@@H](CC(=O)NCCC(c3ccccc3)c3ccccc3)N=C2O)cc1 252494359 NTGBXEMJTHANOJ-XMMPIXPASA-N 457.530 4.053 0 50 JIAA CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2(C)C)cc1 1201249438 DDALDWZNOYBYNM-KKSFZXQISA-N 455.530 4.307 0 50 JIAA COc1ccc([C@@H]2[C@H](C(=O)NCCc3cc(O)cc(F)c3)CCC(=O)N2c2ccc(OC)cc2)cc1 2325873804 UDKWLTLTMCQTHY-XNMGPUDCSA-N 492.547 4.392 0 50 JIAA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)nc1C 1111671 UIRSCZMSNPGKDX-KRWDZBQOSA-N 450.447 4.233 0 50 JIAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 1145918 PDFAZNNEDKGFAY-SFHVURJKSA-N 465.575 4.292 0 50 JIAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(-c4nc5c6cnn(C)c6ncn5n4)cc3N2)cc1C 2802754 LWWOGJVSBRHTJH-NVXWUHKLSA-N 467.459 4.152 0 50 JIAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 2865409 YKEYOXJZFLZJGG-INIZCTEOSA-N 475.954 4.013 0 50 JIAA O=C(N[C@H](n1cnc2c(N3CCCCC3)ncnc21)C(Cl)(Cl)Cl)c1ccccc1 2905525 DPQJNYCYDRRRRA-GOSISDBHSA-N 453.761 4.115 0 50 JIAA biogenic CC[C@@H](N1C(=O)N[C@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8868517 FCNWCWMJZWPSSC-VZMLBKMISA-N 493.526 4.230 0 50 JIAA O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 9397254 CUQNESUNHADEPP-CSKARUKUSA-N 468.509 4.117 0 50 JIAA O=C(NC(=O)c1cccc(Cl)c1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12428700 ZNYIKEVAZLCOOK-UHFFFAOYSA-N 491.297 4.096 0 50 JIAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 67603964 KJIDFKUMYGHTAU-UHFFFAOYSA-N 450.546 4.096 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 100095793 XYRNWMQMIMEGIH-OAQYLSRUSA-N 462.527 4.020 0 50 JIAA COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)O[C@H]23)cc1 228897372 QGMOSTNSEFFSBF-DXJNZMDBSA-N 462.498 4.396 0 50 JIAA CCCCOc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239309730 HUMWHQLCZUNJEO-UJGWEXAISA-N 485.580 4.435 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2[C@@H]2CCCN21 245246850 PRQCOHVPGGEQMN-VMIQBGAZSA-N 490.774 4.386 0 50 JIAA Cc1oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc2c(=O)c1Oc1ccccc1 252694365 JPDJVUYSUGKXHQ-IYARVYRRSA-N 465.502 4.280 0 50 JIAA biogenic C[C@]1(c2cccc(C(=O)OCc3cc(-c4cccc(F)c4F)ccc3F)c2)NC(=O)NC1=O 2325862045 HKWNYMFCUILDPU-XMMPIXPASA-N 454.404 4.183 0 50 JIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1C 622997 LRVAABHCMOSIFK-UHFFFAOYSA-N 470.334 4.417 0 50 JIAA aggregator O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(C(=O)N2CCCCC2)cc1 794505 BSNNGWKKNANMFS-UHFFFAOYSA-N 466.541 4.328 0 50 JIAA CN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1cc(Cl)ccc1Cl 982772 DCCKXPDZWOSBFS-UHFFFAOYSA-N 470.147 4.154 0 50 JIAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Br)c1 1074582 LFZOSOFHSCHBHG-UHFFFAOYSA-N 488.411 4.030 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)cc1 1077494 XDRVIGHXEKZOMG-UHFFFAOYSA-N 457.865 4.071 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccccc3)nn2)sc2c1CCCC2 1117044 NYPMLZQVFOASPF-UHFFFAOYSA-N 454.577 4.386 0 50 JIAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1OC(C)C 1143667 NTIRWGDLNAPTQY-UHFFFAOYSA-N 451.519 4.196 0 50 JIAA CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccccc2I)c1 1183461 SDSPYVNUJKLQGS-UHFFFAOYSA-N 454.333 4.421 0 50 JIAA O=C(Nc1ccccc1I)c1cc2cc(Br)ccc2oc1=O 1206601 VPJJQLLVPYACMQ-UHFFFAOYSA-N 470.060 4.412 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(I)cc2)N2C(=O)CCSC2=N1 2508877 DAOMAXFHNANPBZ-KRWDZBQOSA-N 484.359 4.141 0 50 JIAA Cc1nn(CCNC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)c(C)c1Br 2797561 IPDRPMUKJCBDNP-UHFFFAOYSA-N 490.251 4.421 0 50 JIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)ccc1Cl 2855790 VYXQPEZNPNMPTL-UHFFFAOYSA-N 458.967 4.187 0 50 JIAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 2887242 YWOGIPQQAKDQAV-UHFFFAOYSA-N 468.575 4.232 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8455285 LRLVCIAATUZSJE-IMEWXKHHSA-N 475.957 4.120 0 50 JIAA CCOc1ccc(CNC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1 8594792 GUDWBWAYBVOVFH-QFIPXVFZSA-N 484.604 4.364 0 50 JIAA COc1ccc(CN2C(=S)N(c3cccc(C(C)=O)c3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 9498959 CLAXCJRGGBRHBM-XMMPIXPASA-N 487.581 4.429 0 50 JIAA COc1ccccc1OCC(=O)NC[C@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 12042376 UWHSTONPMFKULN-MRXNPFEDSA-N 471.966 4.026 0 50 JIAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)NCc4cn5nc(C)sc5n4)cc3)c2)c(C)c1 12048675 NTIJFGJSHVKECK-UHFFFAOYSA-N 485.573 4.084 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC(Oc4ccc(F)cc4)CC3)CCC(=O)N2)c(F)c1 12098871 BHPKBHPDOOGGOC-SANMLTNESA-N 472.532 4.015 0 50 JIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2ccccc2F)CC1 12279622 JRIHTJAQFAQSLG-UHFFFAOYSA-N 450.558 4.293 0 50 JIAA CC(C)CN1C[C@@H](C(=O)NCc2ccc(F)cc2)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14743053 HKINEVVYAOEATD-XZOQPEGZSA-N 451.586 4.163 0 50 JIAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2 14999592 OQYOWSQRYPRGDO-WMZOPIPTSA-N 463.603 4.460 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(I)cc2)N2C(=O)CCSC2=N1 16805311 DAOMAXFHNANPBZ-QGZVFWFLSA-N 484.359 4.141 0 50 JIAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3nncn3[C@@H]2c2ccccc2)C[C@H]1C 888090019 WNVFVBINJFZSFE-ZYLSRAOGSA-N 492.919 4.490 0 50 JIAA CC(C)(C)OC(=O)N1C[C@@]2(C(=O)O)CC[C@H]1CN2C(=O)OCC1c2ccccc2-c2ccccc21 1857778534 UJQNCWQBGSGYRT-CBZJRKILSA-N 478.545 4.474 0 50 JIAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2nc(-c3ccccc3)cs2)CCCN1 1875242408 RACIZFQUXCSFAL-JOCHJYFZSA-N 476.646 4.202 0 50 JIAA O=C(NCCN1C(=O)CSC1=O)c1cc(/C=C/c2ccco2)nc2ccc(Br)cc12 1875256979 DZOFZFRXIZKDNM-SNAWJCMRSA-N 486.347 4.186 0 50 JIAA O=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 655588 QCGPTIWVWRWHLD-SFHVURJKSA-N 460.225 4.295 0 50 JIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC 836937 NWYBPDDIGNIIDN-KRWDZBQOSA-N 476.813 4.425 0 50 JIAA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1OC(=O)C(C)(C)C 1156008 SWBYTQOMOHKNHD-UHFFFAOYSA-N 492.528 4.462 0 50 JIAA biogenic COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC 1232995 SXJUNHQOMZNRNQ-GOSISDBHSA-N 490.840 4.354 0 50 JIAA O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 2304019 CTVCDRYSQSHLME-UHFFFAOYSA-N 499.316 4.256 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCn4cc(Cl)c(C)n4)c3n2)cc1 2796032 DMBBBEHVCXTIFW-UHFFFAOYSA-N 474.899 4.321 0 50 JIAA CCc1ccc(NC(Nc2ccc(CC)cc2)=C(S(=O)(=O)CC)S(=O)(=O)CC)cc1 2923769 JIABWPFIQBTSFL-UHFFFAOYSA-N 450.626 4.331 0 50 JIAA Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 11980500 JXLJELDGXFVIHX-LJQANCHMSA-N 472.618 4.259 0 50 JIAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2csc4c2CCCC4)CCO3)CC1 14981009 VBRJRWZCYAPXEL-UHFFFAOYSA-N 468.619 4.047 0 50 JIAA COC(=O)C1=C(C(=O)OC)[C@@H](C(=O)c2ccc(Cl)cc2Cl)N2c3ccc(C)cc3C=C[C@@H]12 35212930 GBCDOWRCFVNECY-RXVVDRJESA-N 472.324 4.411 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4O)c4sc(=O)[nH]c4S[C@H]23)cc1 238901026 KNMXIGAYTQZILS-MXCQTLSNSA-N 490.606 4.128 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245311090 MGFLACISZZXVIX-FCBCXNLDSA-N 458.514 4.449 0 50 JIAA CCOC(=O)C1=C(CN[C@H](C)c2ccc(OC)c(F)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 727386498 ZQVVHKXDGGGRGU-ASSNKEHSSA-N 461.921 4.010 0 50 JIAA CN1CCC2(CC1)C[C@H](NC(=O)CCc1nc(O)c3c4c(sc3n1)CCCC4)c1ccccc1O2 916564092 UMEUBNXAEZGXAM-IBGZPJMESA-N 492.645 4.313 0 50 JIAA O=C(Nc1ccc(I)cc1C(=O)NC[C@@H]1CCCO1)c1ccccc1Cl 2840728 PTOVLQPWXQXTGZ-ZDUSSCGKSA-N 484.721 4.106 0 50 JIAA COc1ccc(Cc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)o2)cc1 2849400 YNXGGIYHUFYYMF-UHFFFAOYSA-N 470.295 4.441 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)sc(C)c1C 2886428 GKULSTCZYRLLQA-UHFFFAOYSA-N 477.564 4.340 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 2920290 GIRGRMHOCDMRQL-GTWFGUSFSA-N 498.604 4.269 0 50 JIAA Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)c1 8860308 GCFBFWGUGBEJQO-UHFFFAOYSA-N 495.645 4.114 0 50 JIAA CCCCOC(=O)COc1cc(OCC(=O)OCCCC)c2c3c(c(=O)oc2c1)CCCC3 11666812 NZXHYBGZQUUMRA-UHFFFAOYSA-N 460.523 4.116 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC([C@H](O)Cc3ccccc3)CC2)(Cc2ccc(Cl)cc2)N1 11840535 FSDJDRVWVYIAOH-SQHAQQRYSA-N 469.025 4.154 0 50 JIAA O=C([C@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2)N1CCc2ccccc2C1 12128530 OCGSWUBXBULUIC-RUZDIDTESA-N 454.574 4.456 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccc(SC)cc3)cnc21 14538710 PQTMFMYHTNASMB-INIZCTEOSA-N 468.579 4.152 0 50 JIAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 16213566 VSYGLJGQPXHXQR-UHFFFAOYSA-N 461.798 4.460 0 50 JIAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2OC)CN1Cc1cccc2ccccc12 23361919 IXZJIFFVRXBVNF-ZCYQVOJMSA-N 461.606 4.034 0 50 JIAA O=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 25693613 UNLFUNMHNNKFCF-IZZNHLLZSA-N 486.568 4.259 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3ccn4C(C)C)CC2)cc1 170622255 ZDGJYAPMRKFLPT-UHFFFAOYSA-N 455.580 4.270 0 50 JIAA COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)C1 222217769 AUQYQARBWHFDAW-PCCBWWKXSA-N 496.007 4.345 0 50 JIAA O=C(Nc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)C1 1875329474 XUMYUXOHXUHEQQ-HMNCIZAVSA-N 495.023 4.386 0 50 JIAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl 1170972 HTMGMFULVNBKGS-QGZVFWFLSA-N 474.797 4.311 0 50 JIAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1 1212877 PUVSZDZKBRIEBU-XMMPIXPASA-N 455.514 4.468 0 50 JIAA COc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 2879989 BIMVWMFSRGXHSK-UHFFFAOYSA-N 473.986 4.088 0 50 JIAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)Nc3ccc4c(c3)OCO4)cc2)n1 11871648 KZHXSBCENWPEQA-QHCPKHFHSA-N 486.572 4.158 0 50 JIAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccccc2F)C1 11972600 ZCIAMVOVFXMCRT-MYUZEXMDSA-N 466.528 4.310 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1nc(-c3ccccc3)cs1)C2 12149448 VTTSYVDJIILADZ-HIFRSBDPSA-N 468.604 4.313 0 50 JIAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14748178 PRDJCOGQHQFCCW-PYCFMQQDSA-N 452.986 4.023 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(C2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)C1 14980397 QVIXZSKJKZALSO-DEOSSOPVSA-N 494.655 4.305 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 15822680 QTYHUADZOPIUME-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA in-vitro CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 15919433 PDEBBCBHTVOYJE-UHFFFAOYSA-N 484.643 4.330 0 50 JIAA O=C(Nc1ccc(Cl)c(Cl)c1)c1sc2nnc(-c3ccccc3)c(=O)n2c1C(=O)O 22258272 DJXJWGDUHOVQDB-UHFFFAOYSA-N 461.286 4.075 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1Cc1cccc(Cl)c1 32578285 XYUGWQROOAYUER-URXFXBBRSA-N 470.951 4.062 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(c3ccccc3)C[C@@H]2C)CC(=O)N(Cc2ccccc2)C1=O 39353779 AEHXFXSCNBIOEJ-QXNWPYRLSA-N 495.623 4.319 0 50 JIAA CCCCCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21 100658573 XTXNFDMHGMLQNV-UHFFFAOYSA-N 457.552 4.102 0 50 JIAA O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 102635422 DCHROBMSSBMHFJ-CSSFFLBVSA-N 495.627 4.365 0 50 JIAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758566 FTSXXCDLZFGCLM-DEOSSOPVSA-N 480.584 4.153 0 50 JIAA O=C(NCC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758662 SSSGDRQONUMMDO-QHCPKHFHSA-N 485.028 4.357 0 50 JIAA CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3cccc4c3n(c1=O)CC4)c1cn(C(C)C)c3cccc(c13)N2 263585380 HYXORSFUEZQIHK-DEOSSOPVSA-N 478.552 4.293 0 50 JIAA biogenic O=C(NCc1ccco1)c1sc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1 888088691 LZODHRWNMLHDNF-MJGOQNOKSA-N 472.570 4.119 0 50 JIAA C[C@@H]1CCC[C@H](CCOC(=O)c2ccc(NS(=O)(=O)c3ccc4nc(O)[nH]c4c3)cc2)C1 1875335667 BOGOBYVAEHQFDM-HZPDHXFCSA-N 457.552 4.443 0 50 JIAA COc1ccc([C@H](NC(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)C(=O)O)cc1F 2325853138 DYSYLGRKMGDYOP-NRFANRHFSA-N 480.323 4.428 0 50 JIAA C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2cccc(F)c12)C(=O)O)c1cccc(C(=O)c2ccccc2)c1 2325869682 XZEWPPXOKKHRFF-MWTRTKDXSA-N 458.489 4.454 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1 652087 RYCMZQWRMOTSKC-UHFFFAOYSA-N 451.335 4.453 0 50 JIAA O=C(Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1)c1ccccc1 786391 PRQATKRUTDKXGY-UHFFFAOYSA-N 463.559 4.366 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccc(C)cc2)cc1 870043 ITDPJHSOMTVFCE-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(Br)c1 1003640 QWIIDLNJODRCGW-UHFFFAOYSA-N 481.412 4.196 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2987500 ZSLSUFAQQFRWTA-VFHYMGCCSA-N 498.604 4.269 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1 6166159 VFJPYBJORANBOK-UHFFFAOYSA-N 460.895 4.100 0 50 JIAA CC(C)COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9281138 IXJOACASLWEYHX-JLPGSUDCSA-N 472.545 4.321 0 50 JIAA COc1ccc(CN2C(=S)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 9498958 CLAXCJRGGBRHBM-DEOSSOPVSA-N 487.581 4.429 0 50 JIAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1cc(C)nc3cc(F)ccc13)CCO2 11814725 ATKZINWLQXREDP-VWLOTQADSA-N 491.563 4.245 0 50 JIAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N(CCO)Cc4cccs4)c3)c2)c1 12209372 NFWCYXQRONSLRQ-UHFFFAOYSA-N 474.586 4.058 0 50 JIAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cnn(-c2ccc(F)cc2)c1 12212382 QBSNDWRABWIIQR-NDEPHWFRSA-N 470.548 4.453 0 50 JIAA COCc1c(C(=O)N[C@@H](C)CCCC(C)(C)O)cnn1-c1nccc(-c2cc(C)sc2C)n1 12281945 ZJFDFXYIXUDQGW-HNNXBMFYSA-N 471.627 4.214 0 50 JIAA O=C(NCCN1CC[C@@H](c2ccccc2)C1)c1cn(C(c2ccccc2)c2ccccc2)nn1 12595223 GLXBPBXOUBTARW-RUZDIDTESA-N 451.574 4.135 0 50 JIAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 14882241 CDJZFRHVLYOKCJ-HXUWFJFHSA-N 462.575 4.150 0 50 JIAA COc1ccccc1Cn1cc(C(=O)NCc2ccc(C)o2)c(=O)c(C(=O)N(C)C2CCCCC2)c1 14882554 HCQIJCDIMOKRLO-UHFFFAOYSA-N 491.588 4.141 0 50 JIAA Cc1c(C(=O)NCC2(c3ccccc3)CCOCC2)sc2ncnc(NC[C@H]3CCCO3)c12 14885243 DDZQIQFIMJQEKH-LJQANCHMSA-N 466.607 4.069 0 50 JIAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1(c3ccccc3)CCCC1)C2)c1ccncc1 14951234 CZYDWGOXOWNYPA-GOSISDBHSA-N 474.586 4.164 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)cc12 19143576 RCHMHVMRSQWEPC-UHFFFAOYSA-N 489.528 4.482 0 50 JIAA O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 20350845 JPRIWFNSYONHSD-DEOSSOPVSA-N 450.966 4.133 0 50 JIAA O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)c1ccco1 55131734 JDORKBCZISLEOO-UHFFFAOYSA-N 453.970 4.454 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 248340332 UUOSSWBURFOJPQ-LYXWCMDISA-N 470.356 4.041 0 50 JIAA O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1 920954778 QTGMRRJTQJMCEL-NRFANRHFSA-N 487.585 4.300 0 50 JIAA C[C@@H](CC(=O)NC1CCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1 1875309311 GWZIZRWKVVHOIF-NYHFZMIOSA-N 464.940 4.343 0 50 JIAA CCOc1cc2nccc(N3CCC(OCCN4C[C@H](C)O[C@@H](C)C4)CC3)c2cc1OCC 1875341692 CUDPNEXSYXEUBZ-PMACEKPBSA-N 457.615 4.127 0 50 JIAA COc1ccc([C@H](CNC(=O)c2cccc(CN=c3nc(C)cc(C)[nH]3)c2)N2CCCCC2)cc1 1875350627 VHWCUDMSGXMZEI-SANMLTNESA-N 473.621 4.093 0 50 JIAA Cc1ccccc1C[C@H](CO)NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861028 CRFCJLGUUGJRBK-AREMUKBSSA-N 477.568 4.183 0 50 JIAA CCCc1c(C)c2ccc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc2oc1=O 627495 YJWVNXRJLBVTEM-HSZRJFAPSA-N 471.575 4.271 0 50 JIAA biogenic CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 1139092 DYPPKIGHUPBVOS-QHCPKHFHSA-N 466.559 4.445 0 50 JIAA O=C(OCc1ccccc1)C1=[N+]([O-])O[C@@H](C(=O)OCc2ccccc2)[C@H]1c1c[nH]c2ccccc12 1234742 SHWDCEJAWMZCSA-UKILVPOCSA-N 470.481 4.003 0 50 JIAA aggregator CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1Cl 3624569 XWIOSDLWPCMRLH-ABAIWWIYSA-N 499.416 4.343 0 50 JIAA CC1=Nc2ccccc2N=C(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)[C@@H]1c1ccccc1 9304159 XWMJJYGEOGGWLP-HXOBKFHXSA-N 450.498 4.407 0 50 JIAA C=Cc1ccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 11788518 RGERAAZRXRLAIO-MHZLTWQESA-N 486.597 4.286 0 50 JIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1ccc(N3CCN(C)CC3)cc1)O2 12159117 DOXSGXOJZBJEIG-VWLOTQADSA-N 469.585 4.042 0 50 JIAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 12371256 FCNKFKRKGFRUHG-UHFFFAOYSA-N 481.589 4.433 0 50 JIAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2 14741983 FDWLTSKFYCCITH-UHFFFAOYSA-N 466.541 4.369 0 50 JIAA COCCN1C(=O)N(C)C(=O)C12CCN(Cc1cc3oc(C)c(-c4ccccc4)c3cc1OC)CC2 14742111 SHEOBLRINDCPOE-UHFFFAOYSA-N 491.588 4.292 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N[C@H](c3cccnc3)C(F)(F)F)CCC(=O)N2)cc1 15000595 KWCSFJLEVYRIFB-NHCUHLMSSA-N 451.514 4.195 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2c(F)cccc2F)CN1Cc1ccc(Cl)cc1 20271087 DDPKJSICAPZKSG-RDPSFJRHSA-N 470.951 4.062 0 50 JIAA CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1c(F)cccc1Cl 64058438 AOIYMUWYNWAYPP-UZLBHIALSA-N 460.962 4.256 0 50 JIAA CCCN(C(=O)CSc1nc(C)c(C)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCS(=O)(=O)C1 251977243 DUCOYONTKAVSRV-NXNFSMPISA-N 467.701 4.015 0 50 JIAA COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OCC(N)=O 253412906 SKSGQPMBSFVMGZ-LJQANCHMSA-N 485.492 4.082 0 50 JIAA biogenic COc1ccc(C[C@@]2(CCC(=O)N(C)CCc3nc4cc(Cl)ccc4[nH]3)CCC(=O)N2)c(F)c1 299766419 DAJIGNOQQIATGJ-VWLOTQADSA-N 486.975 4.037 0 50 JIAA C[C@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334162198 PJKUHYRTAURVEQ-SFNIFFSKSA-N 461.687 4.252 0 50 JIAA O=C(c1cccc(-n2nccc2-c2ccccc2)c1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 1875255676 OPVBCXJSUIFACY-UHFFFAOYSA-N 490.567 4.146 0 50 JIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)CCC3)cc1 1875325160 IRLRFUVSPNUXFI-UHFFFAOYSA-N 478.574 4.426 0 50 JIAA O=C(NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(O)c(Br)c1 1875331826 DDIUJPJZRVFRQY-UHFFFAOYSA-N 479.327 4.025 0 50 JIAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2Br)NC(=O)N1 845719 UIOGWGWOSJXVCZ-INIZCTEOSA-N 465.145 4.478 0 50 JIAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCN(C(=O)OCC)C2 1080999 KPSHNWOSSDLYOC-UHFFFAOYSA-N 466.943 4.110 0 50 JIAA Cc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c3ccccc23)cc1 1112449 NBZAAOKSOIGIQA-UHFFFAOYSA-N 458.587 4.425 0 50 JIAA COC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1118926 UHGZSVNLIIUKKB-UHFFFAOYSA-N 472.950 4.345 0 50 JIAA COc1ccc(OC)c(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 1121990 CYPQGHUHOPRDDD-UHFFFAOYSA-N 460.596 4.047 0 50 JIAA CCc1ccc(OC(=O)CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 1124491 OMPZAARXKLPHCU-ATEVHTGXSA-N 451.522 4.437 0 50 JIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3n2)cc1C 2749351 GFUVQJJMJFFYEK-UHFFFAOYSA-N 456.472 4.346 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CC[C@H](CC)C2 2801757 MAHHBTMGNWAFNM-NSHDSACASA-N 469.032 4.262 0 50 JIAA COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c1 2886125 CDEMNBPYNNVIKI-UHFFFAOYSA-N 470.547 4.139 0 50 JIAA O=C(/C=C/c1ccccc1Cl)NC[C@@H]1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1 11964997 NBLLCHVTBYRZRO-CLNPQZTCSA-N 456.945 4.463 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc3ccc(Cl)cc3n(Cc3ccccn3)c2=O)C1 12452470 RQPRYCYEIFPVBO-HXUWFJFHSA-N 467.013 4.179 0 50 JIAA COCc1c(C(=O)N(C)[C@@H](C)c2cccs2)cnn1-c1nccc(-c2ccccc2OC)n1 14964824 MVSRWWTYBONKLA-INIZCTEOSA-N 463.563 4.379 0 50 JIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)CC3CCCC3)c(N3CCOCC3)nc2c1 14993892 SQRMQAXTYFWQCQ-XMMPIXPASA-N 467.610 4.168 0 50 JIAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2 14999471 IEDSNXLBDWDDDF-NRFANRHFSA-N 497.473 4.372 0 50 JIAA C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 16286640 VVNBQPDADNTIKJ-ZBUBOIOXSA-N 451.032 4.214 0 50 JIAA CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(N)=O)ccc1OCc1ccccc1 16382365 AHSCSCXEYVMNIN-DEOSSOPVSA-N 459.571 4.080 0 50 JIAA Cn1c(COc2ccc(Cl)cc2)nnc1N1CCC[C@H](CNC(=O)OCc2ccccc2)C1 1875333704 INDWQXYZMZDJSH-LJQANCHMSA-N 469.973 4.190 0 50 JIAA CCOC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccc(C(=O)O)cc1Br 2325776174 ZEVKRNYMNNCVSA-UHFFFAOYSA-N 478.320 4.278 0 50 JIAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 720128 KUVBURAMYVSEMQ-UHFFFAOYSA-N 485.508 4.349 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C(=O)OCC)c1C 2868937 LPHMAYHDGVPMHE-UHFFFAOYSA-N 491.513 4.258 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(Cl)ccc2C)cc1 6348647 RUOMQQBLYNWDSX-UHFFFAOYSA-N 490.050 4.456 0 50 JIAA C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCC2)cc1 8869531 PGHQHCGCYQAWKR-OALUTQOASA-N 469.607 4.127 0 50 JIAA Cc1ccc2[nH]c(SCC(=O)NC[C@@H]3Cc4cc(Cl)cc(-c5cnccn5)c4O3)nc2c1 11838627 BKTZDNCNQVJNTL-INIZCTEOSA-N 465.966 4.194 0 50 JIAA COc1cc([C@@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1cccc(Cl)c1 12419434 YHRIGIQCDQMKEN-INIZCTEOSA-N 467.934 4.471 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cc(C)ccc3C)cnc21 14536251 AISWKCZDCHLMAG-QGZVFWFLSA-N 450.539 4.047 0 50 JIAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cccn4-c4ccc(Cl)cn4)CC3)O2)cs1 14879563 YYLOATQXFRXMNT-FQEVSTJZSA-N 486.041 4.234 0 50 JIAA Cc1ccc([C@@H]2Cc3c(C(=O)N(C)C[C@@H]4COCCO4)c(=O)cc(C)n3-c3ccccc3S2)s1 14994770 KBKOUQAOJSZGGJ-KOSHJBKYSA-N 496.654 4.393 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1 15002207 ZDSHHXGANDBSKV-DEOSSOPVSA-N 464.635 4.036 0 50 JIAA O=C(CC[C@@H]1CN(Cc2ccc(Cl)cc2)CC[C@@H]1N1CCOCC1)Nc1cccc(F)c1 208003125 YTRVWHCESINSFE-YKSBVNFPSA-N 459.993 4.421 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239164847 NAIOJYNICHXIDU-HQZQWKOLSA-N 464.315 4.226 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)CC2)cc1 239309440 HPTXZUSZCXNTSK-CZXRCNQLSA-N 490.600 4.194 0 50 JIAA Cn1c([C@@H]2CCCCN2C(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)nc2ccccc21 334161058 RVFQMLKJDAPFQP-IBGZPJMESA-N 463.534 4.155 0 50 JIAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(Cc4nc5ncccc5o4)C3)[C@@H]2CCCC(=O)N1 1857740346 FTZHYPPOZMTUNB-LILXYRQWSA-N 495.668 4.003 0 50 JIAA O=C(CNC(=O)Cc1ccc(O)cc1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1875253056 BJVCMYZRGOGGIP-OAQYLSRUSA-N 461.949 4.134 0 50 JIAA Cc1cc(C(=O)N2C[C@H](CNC(=O)c3cccc(OC(F)F)c3)C[C@H]2C)c2ccccc2n1 1875325725 AJBXABHIBBJVEV-SJORKVTESA-N 453.489 4.425 0 50 JIAA O=C(NC[C@@H]1CCCN(C(=O)NC[C@H]2CCN(c3ccccc3F)C2)C1)Nc1cccc(F)c1 1875342372 OLFLGUFJQHRONJ-RBUKOAKNSA-N 471.552 4.034 0 50 JIAA CCCNC(=O)Cc1csc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)n1 1875354962 VTVQTJDKWUBCJC-SNVBAGLBSA-N 460.781 4.034 0 50 JIAA CC(=O)NC1=N[C@H](c2cn(-c3ccccc3)nc2-c2ccc(C)o2)n2c(nc3ccccc32)N1 2048464832 QNWGOBIYAPLFMK-QHCPKHFHSA-N 451.490 4.255 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 1012552 UPRJXODRZTYNJC-UHFFFAOYSA-N 451.386 4.411 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 1049503 OAWDVCCWFOOFLI-UHFFFAOYSA-N 494.997 4.097 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)NCCc1ccccc1 1062520 NTJXXKYRODZAGO-UHFFFAOYSA-N 465.600 4.039 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nnc2-c2cccnc2)cc1 1111311 ILYZZGMABSBYGB-UHFFFAOYSA-N 491.573 4.476 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(C(F)(F)F)cc1 1141809 QETKNLQHQYMLLJ-UHFFFAOYSA-N 456.486 4.334 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2Cl)cc1 2830638 HGFQWCCFGDIGDX-UHFFFAOYSA-N 472.950 4.207 0 50 JIAA CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc(NC(=O)[C@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11841258 JUIUDZVDXRVPDR-JOCHJYFZSA-N 486.576 4.107 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1 11969044 CNJOKFCVGADATG-JWRZUHOQSA-N 473.617 4.224 0 50 JIAA CCN(Cc1ccccc1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12000581 NGCUSIUSSPIKET-XMMPIXPASA-N 458.480 4.303 0 50 JIAA O=S(=O)(c1ccc(F)cc1F)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@@H]1CCCO1 12156234 NOGZUZZMQGRTAZ-QHCPKHFHSA-N 488.556 4.351 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 12158890 OJBGCYOAJINTHQ-JOCHJYFZSA-N 476.606 4.180 0 50 JIAA CCOC(=O)c1nn(Cc2ccncc2)c2c1CN(Cc1cc(CN3CCCCC3)cs1)CC2 14536184 SRTNZMAFRZQCNF-UHFFFAOYSA-N 479.650 4.109 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc4c(c3)CCO4)cnc21 14538565 HPGCUESPBQTGJE-UHFFFAOYSA-N 480.565 4.001 0 50 JIAA COCc1c(C(=O)NCc2cn3c(C)csc3n2)c(=O)cc(C)n1CCc1cccc(Cl)c1 14999609 LCIWTMBBVGEGMU-UHFFFAOYSA-N 485.009 4.147 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)CC3CCCC3)cc12 20993070 OOUQOSZHSRRFIS-FQEVSTJZSA-N 455.599 4.406 0 50 JIAA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(NC(C)=O)cc2)C1=O 137910842 VFKHRZXLQGMXTJ-CCDWMCETSA-N 471.513 4.095 0 50 JIAA O=C(NC1CCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758639 BXZWQBVSZFCLQH-HSZRJFAPSA-N 485.028 4.499 0 50 JIAA O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758841 RKICXSXBZNJYSH-JOCHJYFZSA-N 482.943 4.438 0 50 JIAA CC(=O)Nc1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Br)cc2)OC3)cc1 169759807 LEXFHSYHAFETTF-HXUWFJFHSA-N 455.312 4.128 0 50 JIAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1OC 170614116 GEDFACZMESYUDE-SFHVURJKSA-N 497.935 4.457 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 227309246 VAXCKEORIYXHRH-BJESRGMDSA-N 491.881 4.380 0 50 JIAA O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O 299756319 GMCQEHNYNBPGPB-UHFFFAOYSA-N 477.483 4.074 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCN(Cc3ccccn3)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 299761568 KUOFYARQTBASJW-SSEXGKCCSA-N 482.628 4.065 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CC[C@H](c3ccccc3F)C2)CC(=O)N(Cc2ccncc2)C1=O 299762386 VTSFHVHRUWVXIM-ZTOMLWHTSA-N 485.559 4.132 0 50 JIAA CSc1cccc(NC(=O)CC[C@@H]2CN(Cc3ccccc3)CC[C@@H]2N2CCN(C)CC2)c1 1565508779 SPSWNHGMOQTMIX-BVAGGSTKSA-N 466.695 4.265 0 50 JIAA O=C(C[C@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O)Nc1cccc(Cl)c1 1848442453 QWUIJQALSHUASE-ZDUSSCGKSA-N 462.362 4.474 0 50 JIAA CC(C)c1nn(C)c(Cl)c1C(=O)NC[C@H]1CCN1C(=O)[C@@H](C)Oc1cccc2ccccc12 2325829057 ZKXVGUCBWUFJDH-SJLPKXTDSA-N 468.985 4.148 0 50 JIAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1 623978 YILXUEBYGWVMTD-UHFFFAOYSA-N 454.752 4.252 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC(=O)C2CCCCC2)cc1)c1cccc(Br)c1 852520 KVXTXXDHRCDOEC-UHFFFAOYSA-N 465.369 4.087 0 50 JIAA CCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1Cl 1129101 GGZWUNCXMLNRFK-ZIAGYGMSSA-N 487.405 4.442 0 50 JIAA CC(=O)c1cccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 1135452 CQAMCCGYOIZTRM-UHFFFAOYSA-N 450.560 4.336 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 1140006 OYSNTAUQRPKOQY-OAHLLOKOSA-N 457.987 4.482 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 1152602 ZNBLJHRLMCVUOW-UHFFFAOYSA-N 466.559 4.390 0 50 JIAA COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1Cl 1173322 WKTPLHFQKQYZSU-UHFFFAOYSA-N 470.978 4.129 0 50 JIAA CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1 2871409 FRYLHLREPVNKJM-UHFFFAOYSA-N 458.967 4.001 0 50 JIAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)cc1F 2880739 PCZBODMSQFMBBR-UHFFFAOYSA-N 464.687 4.219 0 50 JIAA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 2936378 MPOXLAWJZCCXPK-IBGZPJMESA-N 468.575 4.085 0 50 JIAA COc1ccc(OC)c(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)c1 11782431 AFBVTLYSJFUXFJ-QFIPXVFZSA-N 463.578 4.448 0 50 JIAA C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc1c[nH]c2ccccc12 13389099 QDCNTRWYGPIPIJ-FDDCHVKYSA-N 451.567 4.325 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc(F)cc3)cnc21 14540475 AVVJCVREEHXEIY-UHFFFAOYSA-N 456.518 4.205 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN([C@@H]2CCc3ccccc3C2)CC1 14964573 VYUFWHRSHMERCR-IXCJQBJRSA-N 456.634 4.373 0 50 JIAA CCOP(=O)(OCC)[C@H](OC(N)=O)c1ccc([C@@H](OC(N)=O)P(=O)(OCC)OCC)cc1 16134224 YPUITVXDUCNSDS-HOTGVXAUSA-N 496.390 4.407 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)C3CCCCC3)cc12 19143914 JNKRPCWPRQBCPA-HXUWFJFHSA-N 455.599 4.406 0 50 JIAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1ccc(SC)cc1)CC2 20996696 XGMVSGQRMWDPNQ-UHFFFAOYSA-N 482.577 4.133 0 50 JIAA Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1 43204132 NTIFDLOQPKMIJK-AJTFRIOCSA-N 494.534 4.301 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(F)cc1 241784869 RXJNQYACCACTOK-JOCHJYFZSA-N 487.578 4.046 0 50 JIAA COc1cc([C@@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253470952 IRLHKHQIZQKGGU-MRXNPFEDSA-N 457.866 4.205 0 50 JIAA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257348266 CZWCJGAMABAMRM-SYIGOELASA-N 478.626 4.187 0 50 JIAA 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COc1cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC 1471158 ZZXNGMWJVFVCEL-UHFFFAOYSA-N 456.520 4.074 0 50 JIAA O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCN2CCC[C@H]2C1 2770564 KTLADZQNZMRSFJ-NSHDSACASA-N 455.893 4.050 0 50 JIAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)NC2CCCCC2)c1C 8984033 QAYDRNFNGARRHR-UHFFFAOYSA-N 458.580 4.486 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](C)Cc2ccsc2)c2c(c1)nc(-c1ccccc1)n2C 11839912 KQHKQVMPJSACJO-INIZCTEOSA-N 482.631 4.424 0 50 JIAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1 12051322 CNJKCQVMBIRQOJ-VWNXMTODSA-N 468.544 4.353 0 50 JIAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCc3nc4ccc(Cl)cc4[nH]3)CC2)cc1 12246203 MOVNOYYTOCTTPL-UHFFFAOYSA-N 474.996 4.300 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c1C 14887099 DXFXYLCECARLRI-NDEPHWFRSA-N 476.621 4.478 0 50 JIAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2F)C4)n1 14955035 VBHYRZOHWZZPMK-IBGZPJMESA-N 465.598 4.148 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 16188711 NXIKHHAMSKADLA-UHFFFAOYSA-N 460.939 4.435 0 50 JIAA O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19827992 VLGIHPDIKKJWQT-UHFFFAOYSA-N 454.910 4.199 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1cc3ccccc3s1)CC2 19838833 DINSWHBHJIMCRL-KRWDZBQOSA-N 477.586 4.214 0 50 JIAA Cc1cc(C)n(CCC(=O)N2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)n1 20168215 JSDDAXIMOOWKJY-HHHXNRCGSA-N 494.659 4.053 0 50 JIAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1ccc3ccccc3c1)CC2 23128543 JCXAHYNSACHZBZ-UHFFFAOYSA-N 473.598 4.060 0 50 JIAA CCOC(=O)C1=C(CN[C@@H](C)c2ccc(OC)c(F)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 727386500 ZQVVHKXDGGGRGU-YEJXKQKISA-N 461.921 4.010 0 50 JIAA O=C(c1cnn(-c2ncccc2Cl)c1C(F)(F)F)N1CCC(O)(Cc2cccc(F)c2)CC1 857489162 VAAWOKOSUZOCRY-UHFFFAOYSA-N 482.865 4.288 0 50 JIAA CCOCCN1CCN(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2C)C[C@H]1C 1875323758 SLJJKGGIGYKCSR-GOSISDBHSA-N 458.990 4.475 0 50 JIAA C[C@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[C@@H](C4Cc5ccccc5C4)C3)cc2)cc1 2325852528 JTAMDKXBKMELFN-YADARESESA-N 490.625 4.418 0 50 JIAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F 2325853241 JEBWLVRYQOBROG-UHFFFAOYSA-N 482.322 4.155 0 50 JIAA O=C(N[C@H](CO)c1cccc(F)c1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861858 APANBMPQBFHRJU-AREMUKBSSA-N 467.504 4.144 0 50 JIAA COC(=O)c1cc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)ccc1Cl 1119754 AIDXZBWEFZDHMM-UHFFFAOYSA-N 458.923 4.204 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8818901 PVASRHSLXRHXLP-BUDOKORBSA-N 491.371 4.244 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@@H](C)Cc3cncs3)CC2)cc1 11970266 IMUASKUXDLHEHT-NRFANRHFSA-N 492.689 4.243 0 50 JIAA CN(C)CC(C)(C)CN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 12190766 LTTMHHUVIZHZLI-FQEVSTJZSA-N 452.668 4.126 0 50 JIAA Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc(-n4ccnc4)cc2)C3)s1 12242540 WQIHHCQENWSVEO-UHFFFAOYSA-N 471.586 4.074 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCCCOc3cccnc3)c21 12246078 BBSJROXXIFMNPI-UHFFFAOYSA-N 487.560 4.284 0 50 JIAA O=C(c1ccsc1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14540347 KJVRWBLABLJWTG-UHFFFAOYSA-N 465.594 4.400 0 50 JIAA CCC(CC)CNc1cc(C(=O)NCCCn2ccnc2)cc(S(=O)(=O)Nc2ccccc2)c1 14754511 GFGHJEALQQQJGN-UHFFFAOYSA-N 483.638 4.352 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)CCc3ccco3)CC2)N(C)C(=O)c2cccnc2)c1 14962870 FEHCSHJQZGPEFI-AREMUKBSSA-N 475.589 4.238 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 16479595 WWVIPXQFVVVVIQ-UHFFFAOYSA-N 459.365 4.279 0 50 JIAA COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1 217726303 XKCVGUHBPYVZJP-MRXNPFEDSA-N 460.438 4.329 0 50 JIAA biogenic CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239128702 KQPVFFFDRSQHTA-WUYMVFMYSA-N 484.552 4.453 0 50 JIAA COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 239274952 AZLMYOUAUHHZGI-SLQPCKNISA-N 493.563 4.477 0 50 JIAA CC(=O)c1[nH]c(C)c(C(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cccc(c4)[C@@H]3C2)c1C 1875240140 JPBCXWQNLHESEW-FCHUYYIVSA-N 487.556 4.003 0 50 JIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1Br 674663 QWLQVEZOLTZBMI-UHFFFAOYSA-N 481.412 4.340 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 880052 IZRKLXSXOPIAQO-UHFFFAOYSA-N 488.949 4.220 0 50 JIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O 947905 PQXIKIJHDBZEPT-UHFFFAOYSA-N 478.526 4.225 0 50 JIAA CCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)c1 1024806 VCHCGFRLMVIMNE-UTNLWQBASA-N 465.505 4.003 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)sc2c1CCCC2 1123256 UNOSCVIUGNJYOJ-UHFFFAOYSA-N 453.516 4.026 0 50 JIAA Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCn2cc(Cl)cn2)c1C 2733772 NMFFXKCFWFRVQS-UHFFFAOYSA-N 467.982 4.294 0 50 JIAA O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccccc1Br 2812748 HPIAXLHFMYHBGJ-UHFFFAOYSA-N 475.393 4.234 0 50 JIAA CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1Cl 3624574 XWIOSDLWPCMRLH-NHYWBVRUSA-N 499.416 4.343 0 50 JIAA CCOC(=O)c1c(NC(=O)CCn2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2)c1C 9226879 ZCMOXGOMGJBTSS-UHFFFAOYSA-N 493.541 4.422 0 50 JIAA CCn1cc(CNc2nc(C)c(-c3ccn(C[C@@H]4COc5ccccc5O4)n3)s2)c(C)n1 14952307 MIZAPHSXFQOKDB-GOSISDBHSA-N 450.568 4.292 0 50 JIAA Cc1ccc(N([C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1 16292519 KQTJARXIWYGTKY-HSZRJFAPSA-N 491.657 4.083 0 50 JIAA COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1 230587452 NBGABHGMJVIVBW-QHCPKHFHSA-N 450.930 4.265 0 50 JIAA CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@H](c1cccc2ccccc12)n1cccc1 263584850 BONBLZFVAGTWIW-FTJBHMTQSA-N 497.595 4.338 0 50 JIAA biogenic Cc1cc(C)n(Cc2cccc(-c3noc(CN4C(=O)c5ccccc5N5C(=O)CC[C@]45C)n3)c2)n1 904525286 IJUXEFJZMLIVAO-HHHXNRCGSA-N 482.544 4.097 0 50 JIAA Cc1cccc(C(=O)N[C@H]2C[C@@](CNC(=O)c3cc(Cl)ncc3F)(c3ccccc3)C2)c1 1875383206 LCOGXYNCLZLOPM-KJDSRRNHSA-N 451.929 4.443 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C(=O)N(CC)CC)c1C 656307 YDSRBKFFMAYOMR-UHFFFAOYSA-N 457.346 4.323 0 50 JIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 1092975 RCHMYEOQCSIPCQ-OKHMJZBSSA-N 465.505 4.038 0 50 JIAA NC(=O)c1c(NC(=O)c2cc(I)ccc2Cl)sc2c1CCCC2 1156599 XABQFQQIOMPBEO-UHFFFAOYSA-N 460.724 4.236 0 50 JIAA CCOC(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2232231 JXHHSSXMRIXPON-ZDUSSCGKSA-N 494.354 4.342 0 50 JIAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1 2880989 DBPJSJLWLGXXJW-UHFFFAOYSA-N 467.938 4.218 0 50 JIAA CC(C)(C)OC(=O)N1CCC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1 4284243 VXJHDZRKJBBFKW-AREMUKBSSA-N 466.534 4.379 0 50 JIAA COc1ccc(F)c(C[C@]2(CCC(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)CCC(=O)N2)c1 11965465 HTVXGDXXBLKWFI-MUUNZHRXSA-N 492.595 4.267 0 50 JIAA COCc1c(C(=O)NCc2cc(-c3ccccc3)on2)cnn1-c1nccc(-c2cccs2)n1 12161023 FQEOTIFASOBJNZ-UHFFFAOYSA-N 472.530 4.122 0 50 JIAA CCC[C@]1(C2CCN(Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12206777 UWIPXBMPSCMHQA-SHQCIBLASA-N 455.643 4.367 0 50 JIAA CC[C@@]1(C2CCN(C(=O)c3csc(-c4cccs4)n3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12207719 MMPKIUXTJSAHDO-DEOSSOPVSA-N 495.630 4.020 0 50 JIAA COc1ccc([C@@H]2OC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 12420533 XVVHYBQRCLKVCZ-AHKZPQOWSA-N 479.529 4.302 0 50 JIAA COc1cc([C@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 16447792 QNDFCEZINNHGLD-SANMLTNESA-N 479.577 4.370 0 50 JIAA CCCn1c(CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)nc2cc(S(=O)(=O)N3CCCC3)ccc21 247983354 HSLBEOPJJCWBIC-FBKNVZDASA-N 498.693 4.104 0 50 JIAA Cn1ccnc1[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1ccccc1 263588348 SDHRGWSKXIOKIT-UPVQGACJSA-N 487.604 4.253 0 50 JIAA Cc1oc(-c2ccccc2)nc1CC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875287925 GUSZORRMISOPEK-LJQANCHMSA-N 479.544 4.301 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)N(CC)CC)c1C 657139 WMGNLPYVLLNQGN-UHFFFAOYSA-N 456.520 4.074 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2cc(C)cc(C)c2)cc1OC 841974 YAFUAMQNJJZEIR-UHFFFAOYSA-N 496.585 4.357 0 50 JIAA CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 1016032 IOHYRCBXVIDXGU-RQZCQDPDSA-N 467.280 4.167 0 50 JIAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCOCC2)cc1Cl 1137093 SZRLNRBMMZNPHJ-UXHICEINSA-N 497.979 4.343 0 50 JIAA Cc1cc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3C)n2C)ccc1Br 2881953 SQNMHNMZNGJRGR-UHFFFAOYSA-N 488.411 4.106 0 50 JIAA O=C(c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1)N1CCSCC1 11980922 IUHWZJCPKVCLED-UHFFFAOYSA-N 454.567 4.245 0 50 JIAA CN(C[C@@H]1COCCO1)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 12149960 VGMQEYUUADZHJW-HHHXNRCGSA-N 465.638 4.354 0 50 JIAA CCc1nc2cc(C(=O)N(C)CCc3ccccn3)cc(NC(=O)c3ccccc3OC)c2n1C 12156220 ZYXRWTOETDWDBN-UHFFFAOYSA-N 471.561 4.106 0 50 JIAA CCOc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 13880756 ITZXALNNNJSQLU-UHFFFAOYSA-N 456.539 4.362 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1F)C[C@@H](NC1Cc2ccccc2C1)CC3 14969898 NGENFABPHCGCMU-FQEVSTJZSA-N 459.590 4.454 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCC1(O)CCCCC1)CC3 15007736 FQGGWIRKFVZJCZ-HXUWFJFHSA-N 451.636 4.233 0 50 JIAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(Cc1ccc3c(c1)CCO3)C2 20599435 AJFFPWWIAZLENR-UHFFFAOYSA-N 459.615 4.292 0 50 JIAA COc1ccc2nc(NC(=O)c3cn(C)nc3C(=O)Nc3nc4ccc(OC)cc4s3)sc2c1 20617158 MAZDHQUBEZGCIF-UHFFFAOYSA-N 494.558 4.161 0 50 JIAA C[C@H](Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2)N1C(=O)c2ccccc2C1=O 71770425 JSSQMVHQEZTSNC-MRXNPFEDSA-N 481.943 4.499 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(F)cc5C)CC4)c3CO2)cc1 169758795 LFDJGZJALHSLCX-DEOSSOPVSA-N 492.551 4.102 0 50 JIAA CCOc1ccc(N2C(=O)[C@@H]3[C@H](/C=C/c4ccccc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1 248382221 WFVXIJBRKAUYAT-KIBMFYGYSA-N 464.568 4.296 0 50 JIAA O=C(c1ccc(N2CCC(N3CCC(O)(c4ccccn4)CC3)CC2)cc1)N1CCc2ccccc2C1 299755390 BMLKIJZSFLKMNX-UHFFFAOYSA-N 496.655 4.233 0 50 JIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc(OCC(N)=O)cc3)C2=C1O 888089518 KGGCYSSDZDSYDM-XMMPIXPASA-N 472.545 4.011 0 50 JIAA O=C(CC[C@@]12CCC(=O)N1c1ccccc1-c1nc(=O)c(-c3ccccc3)nn12)Nc1ccc(F)cc1 1875307245 LOJGAMXDYTWPCY-MUUNZHRXSA-N 495.514 4.324 0 50 JIAA C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820377 RJGBHTOIZJFJBG-HNNXBMFYSA-N 455.407 4.083 0 50 JIAA CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(OC)OC)(c4ccccc43)[C@H]2C1=O 705199 DSFDHHWJXLGYRR-UTNLWQBASA-N 469.537 4.255 0 50 JIAA C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)c2ccccc2)n1C 1075004 FHIQSLSONBIGDC-CYBMUJFWSA-N 459.369 4.044 0 50 JIAA CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 1088238 PDKPPEPOJZOMPX-UHFFFAOYSA-N 457.621 4.295 0 50 JIAA COc1ccc(OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3cccnc23)c1 1117667 QQHKDSALXVZYJY-UHFFFAOYSA-N 463.515 4.305 0 50 JIAA aggregator C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 1129458 UJTFDXMZSPMALL-CYBMUJFWSA-N 459.369 4.044 0 50 JIAA COc1cccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 9262870 PKFSYJNQXDJIJK-FYJGNVAPSA-N 493.466 4.084 0 50 JIAA CN(Cc1cc(-c2ccccc2)on1)C(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3ccccc3)nc2C1 12005242 QIMUKZUTGAIUMO-SFHVURJKSA-N 486.553 4.454 0 50 JIAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 12152809 GRCPBQKHIZOFPC-XMMPIXPASA-N 457.549 4.489 0 50 JIAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12165164 IPTYGTDJONQUGR-OAQYLSRUSA-N 476.499 4.018 0 50 JIAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc3ccccc3c1)CC2 14748602 GTVFODPYDNWBTE-UHFFFAOYSA-N 485.613 4.374 0 50 JIAA O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14977667 ITGPCAVUANBWHX-UHFFFAOYSA-N 491.510 4.418 0 50 JIAA O=C(NCCOc1cccc2ccccc12)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 15188744 HNBJSUISSMKILL-RUZDIDTESA-N 474.582 4.341 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(F)cc3F)n2)cc1NC(=O)C(C)C 16625706 NDDSCCJZBWVUDR-HNNXBMFYSA-N 454.477 4.291 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(F)cc1 241784870 RXJNQYACCACTOK-QFIPXVFZSA-N 487.578 4.046 0 50 JIAA NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)[C@H]3CCN(c4ccccc4Cl)C3)cc2)cc1 1875279504 QGISMGIGLDRUCO-INIZCTEOSA-N 471.966 4.245 0 50 JIAA Cn1c(C(F)F)nc2cc(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)ccc21 1875287858 CRJNMIFOBKTDBU-OAHLLOKOSA-N 488.502 4.233 0 50 JIAA COc1cccc(C[C@@H](NC(=O)C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c2cccc(OC)c2)c1 1875350228 FRBWDPLQLLBJFD-CLJLJLNGSA-N 498.583 4.344 0 50 JIAA O=C(NCC[C@H]1C(=O)Nc2ccccc21)c1cccc(NC(=O)c2cc(O)nc3ccccc23)c1 2325715097 QOQCMUZAHDMKLK-HXUWFJFHSA-N 466.497 4.049 0 50 JIAA CC[C@]1(Cc2cccc(C(F)(F)F)c2)CCCN1C(=O)c1cn(CC[C@@H]2CCCCN2)nn1 2325839715 BXJWLLJYXIGAFW-NZQKXSOJSA-N 463.548 4.457 0 50 JIAA COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 1122367 ZSKWOPHTVARQDE-UHFFFAOYSA-N 488.573 4.336 0 50 JIAA COc1ccc(CNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1147704 OZLSCYXXZHHOIR-UHFFFAOYSA-N 472.994 4.164 0 50 JIAA O=S(=O)(c1ccc(Br)c2nsnc12)N1CCC(Cc2ccccc2)CC1 1437966 ZWAVTAQNYZISFS-UHFFFAOYSA-N 452.399 4.097 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(C)c1 2846384 BYUDNESYYZREHM-UHFFFAOYSA-N 468.663 4.494 0 50 JIAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)c(Cl)cc1Cl 2850410 XYBGGZNFBUHDSH-UHFFFAOYSA-N 452.157 4.259 0 50 JIAA CN(CCc1cnn(C)c1)[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 11965642 PWBUVCBKXCNZCT-IBGZPJMESA-N 489.670 4.486 0 50 JIAA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)Cc3c(F)cccc3Cl)C2)cs1 12209908 IHUFRRUXGNGSOW-QRWLVFNGSA-N 462.974 4.439 0 50 JIAA COc1ccccc1OCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 12457471 AOKAYTDMPYVRFU-VWLOTQADSA-N 487.600 4.091 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@H](C)c3ccccc3)cnc21 14531389 PTRSJMQTFRMUEI-WMZOPIPTSA-N 450.539 4.033 0 50 JIAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14531462 WVYZRLGAYVHIFB-OYFGVDPJSA-N 489.704 4.335 0 50 JIAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H](NCc1nc(-c3ccccc3)cs1)CC2 14540872 GUQDSTJFCSUTSD-OAQYLSRUSA-N 471.630 4.404 0 50 JIAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccccc1OC(F)(F)F)C2 14755823 HPHCRSPADMKJEY-SFHVURJKSA-N 464.532 4.465 0 50 JIAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NCC(c2ccccc2)c2ccccc2)c1=O 14991944 NXJGFFLVNJMEDV-UHFFFAOYSA-N 457.574 4.275 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)c1=O 15001469 HDCNKXBZSOJINI-UHFFFAOYSA-N 463.582 4.032 0 50 JIAA O=C(c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19741438 BVOBUDRCWHNBQX-HSZRJFAPSA-N 492.570 4.033 0 50 JIAA Cc1sc2[nH]c(CCC(=O)NC[C@@H](c3c(F)cccc3Cl)N3CCCC3)nc(=O)c2c1C 115880556 HCNBCGBIUMDKOV-KRWDZBQOSA-N 477.005 4.280 0 50 JIAA CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12 169700480 STPVGLDMDGOINM-AFSWVVJOSA-N 490.968 4.188 0 50 JIAA CCOc1ccccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758824 OCXSXJNGTHCPBA-DEOSSOPVSA-N 492.551 4.183 0 50 JIAA COc1ccc(OC)c(NC(=O)CCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1 334160608 INLWTQOFRUMSKU-UHFFFAOYSA-N 455.486 4.109 0 50 JIAA CN(C(=O)c1ccc(Br)c(OC(F)(F)F)c1)c1ccc(S(C)(=O)=O)cc1 1434895364 GHHPMCLSTAOQIR-UHFFFAOYSA-N 452.248 4.028 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 978133 CSQHXYZUYBIDMP-LBPRGKRZSA-N 450.848 4.076 0 50 JIAA CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c1 1078148 KQFPAFYABANDQD-UHFFFAOYSA-N 459.395 4.302 0 50 JIAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C 1113252 INPLNYWGCRGWJD-UHFFFAOYSA-N 461.547 4.181 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 1137898 QUTNGHAIMLEJGE-UHFFFAOYSA-N 458.967 4.250 0 50 JIAA COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 6142849 LGDKRQKRHKUFDG-UHFFFAOYSA-N 478.574 4.411 0 50 JIAA CCc1cc2c(cc3c(=O)n(CCCC(=O)NCc4cccc(Br)c4)ncn32)s1 8605124 WLWCHFIOEFXJIJ-UHFFFAOYSA-N 473.396 4.132 0 50 JIAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H](c2ccc(F)cc2)C1 11911174 YTIVDVSMAZNANJ-XHCCPWGMSA-N 466.528 4.310 0 50 JIAA COCC[C@H]1CCCCN1C(=O)c1cc(NC(=O)C2CCCCC2)cc2ncn(CCOC)c12 12152111 ZUPPRKUFEWSZPE-OAQYLSRUSA-N 470.614 4.233 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N(C)CC(C)C)c1=O 12207850 UAMFJSXDMHBBDI-OAQYLSRUSA-N 467.610 4.038 0 50 JIAA Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)sc2ncnc(N[C@@H]3CCCc4ccccc43)c12 20599980 VSRRIUOECXTAMV-JOCHJYFZSA-N 491.661 4.426 0 50 JIAA O=C1CC[C@@H](N2CCC[C@H](c3nc4ccccc4[nH]3)C2)CCN1CCOc1ccc(F)cc1 39380926 HOUXANTYNPREHV-PZJWPPBQSA-N 450.558 4.342 0 50 JIAA Cc1c(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)cnn1C 55154581 CBSJZOPPWSHZKG-UHFFFAOYSA-N 460.622 4.304 0 50 JIAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc(F)cc1 169758592 WEMIMZOXTRHGFH-BXKMTCNYSA-N 494.542 4.162 0 50 JIAA C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)C1=O 818526257 KZAIUTGQVQGAPG-TWHPKGCKSA-N 483.543 4.006 0 50 JIAA CC1(C)CC(=O)c2c(n(-c3ccc(Cl)cc3)c(O)nc2=NC(=O)NC(=O)c2ccc(Cl)cc2)C1 1776111278 LARZEEVRQRDFHK-UHFFFAOYSA-N 499.354 4.491 0 50 JIAA COc1ccccc1CNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 1174007 MQDADLSMWGRLNE-UHFFFAOYSA-N 452.576 4.132 0 50 JIAA COC(=O)c1c(C(=O)OC)c2ccc3cc(C)ccc3n2c1C(=O)c1ccc(OC)c(OC)c1 2529498 CPSXPDCYXWTEAN-UHFFFAOYSA-N 461.470 4.222 0 50 JIAA CCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 2877106 URPIGHOIKSNPRF-UHFFFAOYSA-N 452.532 4.120 0 50 JIAA CCc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(C)=O)CC2)cc1 8618984 VFZYASUJPYBXST-XTWGIRIWSA-N 497.661 4.270 0 50 JIAA CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cc3c(nc1Cl)CCC3)CC2 11880181 DYDKIWIGYNQHOQ-PKTZIBPZSA-N 482.024 4.240 0 50 JIAA O=C1N[C@@](Cc2ccccc2Cl)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CC1CC1 12098185 SMDJDUBCFAFWET-MHZLTWQESA-N 496.007 4.224 0 50 JIAA O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 12377433 BGFLDJKUJOIDTQ-UHFFFAOYSA-N 471.944 4.492 0 50 JIAA biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl 13739315 UWJNTYRQNRNQGV-VOMPUTFMSA-N 473.381 4.105 0 50 JIAA COc1cccc(CNc2ncnc3sc(C(=O)NCC4(O)CCCCC4)c(C)c23)c1OC 14981749 GYFGZIKAGDOSBC-UHFFFAOYSA-N 470.595 4.054 0 50 JIAA CC(C)C[C@@]1(C2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2cccs2)C1=O 14993226 DOBICLLYJHDPAI-MHZLTWQESA-N 481.662 4.474 0 50 JIAA COc1ccc(CCNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 16216552 HECXUNBBCBJUIY-UHFFFAOYSA-N 496.673 4.288 0 50 JIAA CCCOc1c(OC)cc(Cl)cc1[C@H]1NC(=S)NC(C)=C1C(=O)NCc1ccccc1 16382592 KGVZADOFRNSFSH-HXUWFJFHSA-N 459.999 4.247 0 50 JIAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1cccc(Cl)c1 23362497 YTIWGULFWUVCJY-AHWVRZQESA-N 464.009 4.398 0 50 JIAA COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 101495580 CKZAHMJDNFJSRR-YPAWHYETSA-N 484.430 4.471 0 50 JIAA Cc1cccc([C@H]([C@H]2C(=O)c3ccccc3N(C)C2=O)[C@@H]2C(=O)c3ccccc3N(C)C2=O)c1 248072158 HEIZCMBTZRCECF-BKFWDETESA-N 452.510 4.030 0 50 JIAA CC[C@H](C)[C@H](C(=O)N(CCCOC)C[C@@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O 409415185 WIXVYKSVBQAITI-AAOIWRJWSA-N 469.670 4.187 0 50 JIAA biogenic CC(C)(C)OC(=O)N[C@H]1CC2(CCN(C(=O)c3c(O)nnc4c3CCCC4)CC2)Oc2ccccc21 1875352447 HTVQTLDHXWSXPM-FQEVSTJZSA-N 494.592 4.084 0 50 JIAA O=C(Cn1cc(-c2cc(NC(=O)C3C4CC5CC(C4)CC3C5)ccc2F)nn1)NCc1ccccc1 2325853368 NNBXBAKMLGKAIM-UHFFFAOYSA-N 487.579 4.411 0 50 JIAA CCOC(=O)CSc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1 903555 PECBTJSWOQLXNP-UHFFFAOYSA-N 462.369 4.323 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 972083 OIPAMAJUXNHFHI-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1C 1051366 OGRCUEJSZHOQNE-HXUWFJFHSA-N 479.602 4.027 0 50 JIAA COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 1078073 VDLIIUTXXNSFTP-UHFFFAOYSA-N 458.923 4.488 0 50 JIAA COc1ccc(OC)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 1116544 OZBAKKVMLILWTO-UHFFFAOYSA-N 460.939 4.435 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)c1 1145610 KRWGJPOOSWKNBO-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA CN(Cc1ccccc1)C(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 1152838 FXMVJTGVLCRLSH-UHFFFAOYSA-N 460.958 4.329 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 1232137 JHPXGGMHQZBLOP-INIZCTEOSA-N 460.770 4.106 0 50 JIAA Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 4110745 BYABSMLUBKXVHQ-UHFFFAOYSA-N 487.629 4.153 0 50 JIAA COc1cccc(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)c1OC 20271303 XYKIGBVSGWHLKH-UHFFFAOYSA-N 458.559 4.313 0 50 JIAA O=C(c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1)N1CCN(Cc2ccncc2)CC1 13644725 NIANAHPBCHEKTQ-UHFFFAOYSA-N 467.360 4.056 0 50 JIAA COc1cc([C@@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253470720 AZGIBLDTGVLAJD-QGZVFWFLSA-N 473.909 4.494 0 50 JIAA COc1cccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)c1OC 1194616 WTHVAJRFZGCIME-ZSOIEALJSA-N 469.662 4.306 0 50 JIAA COc1ccc(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc1-n1cccn1 1775942417 KKFTYONSGNSNBE-QHCPKHFHSA-N 466.541 4.051 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2cc(CC(C)C)on2)CC1)N(C)C(=O)Cn1cccn1 12053855 VAPJNVDBYFBTAQ-AREMUKBSSA-N 491.636 4.000 0 50 JIAA Cc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3ccc(O)cc3)C2)cc1 14531421 YKYHIMFZRFMRPD-XZOQPEGZSA-N 475.564 4.233 0 50 JIAA COc1cccc(C[C@]2(C3CCN(Cc4ccc5ccccc5c4)CC3)NC(=O)N(C)C2=O)c1 14880347 SHEVOMVBPPJEAN-MUUNZHRXSA-N 457.574 4.224 0 50 JIAA COC(=O)[C@@H](NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)c1ccccc1 14981760 WJXWRFDSXWKTIJ-MHZLTWQESA-N 473.573 4.177 0 50 JIAA Cc1ccc(CCC(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1 19739670 KHUDIRJSYTXMFQ-AREMUKBSSA-N 477.624 4.040 0 50 JIAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 19800013 ZKVDCVHYVXFGMP-OAHLLOKOSA-N 454.807 4.152 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N(C)C[C@@H]3Cc4ccccc4O3)cc(NC(C)=O)c2n1C 19851323 VYHYBMQQWWMXAA-FQEVSTJZSA-N 484.556 4.283 0 50 JIAA C[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 8768360 FEIURJYBQSMYIC-IBGZPJMESA-N 480.611 4.077 0 50 JIAA CC[C@@H](C)n1nccc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1snc(Cl)c1Cl 1875317037 NKTGZCDJNFUCHS-FVCCEPFGSA-N 456.399 4.183 0 50 JIAA CCOC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c1 1024812 VCHCGFRLMVIMNE-SIAIGSQXSA-N 465.505 4.003 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1 2479183 UONGNXIYOHDWDX-FCYPAOMHSA-N 498.604 4.350 0 50 JIAA CC[C@@]1(c2ccc(NC(=O)CCCSc3nc4ccccc4[nH]3)cc2)CCC(=O)NC1=O 2325883221 CKFZMJYSSQSTHA-DEOSSOPVSA-N 450.564 4.158 0 50 JIAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 1171139 MGTUZQDKEYFTHA-UHFFFAOYSA-N 458.923 4.257 0 50 JIAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1OC 1232992 GLSLNXGHVCAGGJ-SFHVURJKSA-N 490.840 4.354 0 50 JIAA CC[C@H]1CCc2c(sc(NC(=O)[C@]3(C)CC3(Br)Br)c2C(N)=O)C1 2764267 WSENSBSUNGSQIX-AYVTZFPOSA-N 464.223 4.197 0 50 JIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CCN2CCC[C@H]2C1 2777763 MDMPKJPKACCAGT-KRWDZBQOSA-N 465.479 4.489 0 50 JIAA Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2N)c(Br)c1 2875378 YPVSXCXTDSRHJM-UHFFFAOYSA-N 482.791 4.026 0 50 JIAA O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccncc1 8439045 YMXPHIUXSVRXNM-UHFFFAOYSA-N 493.928 4.385 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)C(C3CC3)C3CC3)c21 11788179 GAOWWGXAFPTOKM-UHFFFAOYSA-N 452.599 4.462 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)Cc1csc(-c3ccccc3)n1)C2 12150782 KQIYXDDCVPJPLV-UHFFFAOYSA-N 472.570 4.164 0 50 JIAA O=C(Cc1ccccc1)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 13464655 GOGOJBIKBQZIEI-UHFFFAOYSA-N 481.640 4.402 0 50 JIAA CC1=C(C)C/[S@](=N\S(=O)(=O)c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1 13591101 JGGFDAGRAWFUOT-MHZLTWQESA-N 493.459 4.440 0 50 JIAA CCOCCCNC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 14950642 YIKQUEZYTVTTSG-UHFFFAOYSA-N 468.623 4.316 0 50 JIAA C[C@@H](CNC(=O)c1ccccc1C(F)(F)F)Oc1cccc(CN(C)Cc2cnn(C)c2)c1 14994484 HDOMTVGBTPNHJO-KRWDZBQOSA-N 460.500 4.268 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 16310624 KPBOBXRMBIEWPS-UHFFFAOYSA-N 469.994 4.412 0 50 JIAA COc1ccccc1-c1ccc(C(=O)NCc2ccon2)c(N2CCN(c3ccccc3F)CC2)n1 19838879 RURONRDSKUYNLK-UHFFFAOYSA-N 487.535 4.141 0 50 JIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC([C@H](O)c2cccnc2)CC1 39455628 VHKVKEFMYDBGQS-RSXGOPAZSA-N 463.603 4.051 0 50 JIAA O=C1C[C@@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Br)cc1 100957271 GHVQWUXZBXJBPX-GOSISDBHSA-N 483.193 4.210 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(C(=O)Nc4ccccn4)c3)C2)c1 116587065 HFHAYYOAVHFCHS-NRFANRHFSA-N 456.546 4.442 0 50 JIAA CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 245242189 ILTDMLJTOAIVCO-UXADLVQTSA-N 458.341 4.079 0 50 JIAA O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NC[C@@H](c1ccc(F)cc1)c1c[nH]c2ccccc12 334160334 BFWVMGXQMZZAQB-OFVILXPXSA-N 484.531 4.086 0 50 JIAA C[C@@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)N1CCc2ccccc2C1 917287019 ZSDMFFGPVXVMQZ-IQGLISFBSA-N 455.510 4.271 0 50 JIAA CCCc1c(C(=O)N[C@@H]2CCCN(C(=O)C3(O)CCC(CCC)CC3)C2)cnn1C1CCCC1 2325829716 QLYZSYMEQOFGOU-UYZKZEGUSA-N 472.674 4.393 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 670185 XAQGVAJDPMHLDU-UHFFFAOYSA-N 474.966 4.332 0 50 JIAA CCOC(=O)N1CCC(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@@H](C)CC4)CC1 971487 HBNWJZUINRLIQS-NSHDSACASA-N 484.544 4.373 0 50 JIAA COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1 1088227 UMNWUUWMWTVVLG-UHFFFAOYSA-N 474.542 4.084 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(Cl)ccc1Cl 1113485 GIVGDHRFAOUIAG-UHFFFAOYSA-N 463.408 4.359 0 50 JIAA CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2CC)cc1 2878106 XRHOUIGTHROKJV-UHFFFAOYSA-N 467.595 4.226 0 50 JIAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)C3)n1 12128267 XFSJUXLPSCZXDV-XMMPIXPASA-N 485.563 4.495 0 50 JIAA COC(=O)c1cc(CNC(=O)[C@@H]2Cc3ccccc3O2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 12453488 LIMKLAQVJXZHPC-QFIPXVFZSA-N 498.457 4.364 0 50 JIAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccccc1-c1ccco1)CC2 14532187 QDOIQIQJZDWRRB-UHFFFAOYSA-N 488.588 4.177 0 50 JIAA CC(=O)Nc1ccc(CN2CCc3c(cc(Cc4c(F)cccc4Cl)c(=O)n3C)C2)s1 14539449 MVIJVMKMMIICCR-UHFFFAOYSA-N 459.974 4.347 0 50 JIAA Cc1ccc2c(c1)NC(=O)[C@H]2CC(=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1 14972888 KQVPGWZDZWINQA-OZXSUGGESA-N 455.558 4.173 0 50 JIAA COCc1ccc(C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)s1 15004127 JADFTNGGWDMJHH-UHFFFAOYSA-N 493.629 4.368 0 50 JIAA COc1ccc(OC)c(CC(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@H]2CCCO2)c1 15070544 YSMVHCJUCLABDF-XMMPIXPASA-N 477.605 4.377 0 50 JIAA CN(CCc1ccccn1)C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 15659565 HXNFUPWMDNBUDW-UHFFFAOYSA-N 451.452 4.223 0 50 JIAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(-c4cccc(C)c4)c2)CCO3)CC1 19836622 PLGJRQCPQKDZCS-UHFFFAOYSA-N 483.612 4.361 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3cc(C)no3)ccc2c1NC(=O)c1ccccc1 55283762 IQHQEUCGVCWHRR-UHFFFAOYSA-N 450.520 4.264 0 50 JIAA CC(C)(C)OC(=O)N1CCC(Cc2noc(-c3cc(Br)cc4nc(O)[nH]c34)n2)CC1 904983719 VTDPXNDPCGTLMY-UHFFFAOYSA-N 478.347 4.271 0 50 JIAA CCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 993569 POUAHLOWUPJUPS-LJQANCHMSA-N 456.325 4.023 0 50 JIAA biogenic Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2C)c(C)c1 1056705 CXMISIXXIQRESI-UHFFFAOYSA-N 452.532 4.436 0 50 JIAA COc1cccc2c1OCCCN(C(=O)c1sc3ncnc(NCCc4ccccn4)c3c1C)C2 11786108 AHVWCLJWKKWAHQ-UHFFFAOYSA-N 489.601 4.483 0 50 JIAA Cc1nc(N2CCC[C@@H]2C(=O)NC2c3ccccc3-c3ccccc32)nc2cc(S(C)(=O)=O)ccc12 12041312 UKCJEWDYCHGWHL-RUZDIDTESA-N 498.608 4.197 0 50 JIAA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2)C(C)C 12160934 YUFRQQCODFRXJG-AREMUKBSSA-N 461.610 4.139 0 50 JIAA COC(=O)c1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc(C(=O)OC)c1 12856424 KBZJCDVCHJHXCN-UHFFFAOYSA-N 456.907 4.193 0 50 JIAA CC(=O)N1CCC(N2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)CC1 14964182 RGLKPKGTHNBUQT-VWLOTQADSA-N 471.642 4.293 0 50 JIAA COc1cccc([C@@H](C)NC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c1 14984039 SDFBGIVHKVMENY-GOSISDBHSA-N 451.567 4.089 0 50 JIAA Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCCN2CCOCC2)cc1 15798842 TULOTIJPEHETEA-MEFGMAGPSA-N 485.584 4.007 0 50 JIAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(-n2cccn2)cc1)OCO3 19144953 ZDCULAYYXGGLJK-QHCPKHFHSA-N 499.571 4.037 0 50 JIAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCN1CCOCC1)C3=O 20363422 MGALDNNQRFQKAC-OAQYLSRUSA-N 473.356 4.286 0 50 JIAA COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccnc2ccccc12 218015805 URILTNKRZSGIPC-JOCHJYFZSA-N 458.514 4.054 0 50 JIAA biogenic COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 247906963 IJNJJXJJBDJGHF-XPGKHFPBSA-N 498.510 4.241 0 50 JIAA CC1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)C1=O 253398772 ZKBXACJCXDKYAN-KBDXZYBISA-N 468.604 4.263 0 50 JIAA COc1ccc([C@@H](CC(=O)NC2CCN(Cc3ccccc3)CC2)c2cc3c(cc2O)OCO3)cc1 824654093 HOWCVMDZVBGALS-XMMPIXPASA-N 488.584 4.432 0 50 JIAA biogenic O=C(COC(=O)c1ccc(CCc2ccccc2)[nH]1)NC1(c2ccc3c(c2)OCCO3)CCCC1 2325860431 IEESRWJTVZBFIT-UHFFFAOYSA-N 474.557 4.314 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 972399 WPYLCDHQMCAHBB-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1Br 1120170 NMWYMTVEEGHBIA-UHFFFAOYSA-N 486.362 4.213 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(Br)cc2)cc1 2980721 WWYXBFCYURZNIN-UHFFFAOYSA-N 465.413 4.355 0 50 JIAA CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(OCC(=O)O)c1 3787591 JKYJSFISYHSNOE-OAQYLSRUSA-N 465.377 4.295 0 50 JIAA biogenic,in-vitro COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4C[C@@H]4CCCO4)c3N2)cc1 8782514 ZXVCMIYSNOQORB-BHYGNILZSA-N 480.516 4.278 0 50 JIAA COc1cc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccon4)c3)CC2)cc(OC)c1OC 11965403 LAAGGIHMFZBNGK-UHFFFAOYSA-N 495.576 4.016 0 50 JIAA Cc1nn(C)c(Cl)c1CN1CCC([C@@]2(CC(C)C)NC(=O)N(CCc3cccs3)C2=O)CC1 11983132 NQOZGICATBNYQV-XMMPIXPASA-N 492.089 4.235 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12000451 NLBUXVOKJBIMFS-MHZLTWQESA-N 474.649 4.455 0 50 JIAA CCOC(=O)C[C@H](NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O)c1ccccc1Cl 12413271 NLTNGKBSYZGDMP-QFIPXVFZSA-N 492.959 4.434 0 50 JIAA CC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(C)=O)cc3)[C@@H](C)C2)cc1 13518717 ZKYXVFYXPUCHBK-HNNXBMFYSA-N 454.621 4.192 0 50 JIAA COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cccc(OC)c4O)c(=O)n31)c1ccccc1CC2 15799954 GSSHWENIZWROPM-OCEWKHMESA-N 496.588 4.042 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)cc3)cc12 19883528 AWAWEGVXDRYKOH-NRFANRHFSA-N 463.578 4.448 0 50 JIAA C[C@@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 206113811 PJKUHYRTAURVEQ-PCSKABBVSA-N 461.687 4.252 0 50 JIAA Cc1cc(N2CCN(C3c4ccccc4-c4ccccc43)CC2)n2nc(C(F)(F)F)nc2n1 1875312304 KFASSLYOHIMZSQ-UHFFFAOYSA-N 450.468 4.344 0 50 JIAA CC(=O)N1Cc2ccc(NC(=O)C(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)cc2C1 2325820327 OJCFKGGKPAZCIK-UHFFFAOYSA-N 460.361 4.076 0 50 JIAA O=C([C@@H](Sc1ccccc1F)c1ccccc1)N1CCC(c2n[nH]c3c2CNCC3)CC1 2325829984 XIBVFDUXKHWJRS-DEOSSOPVSA-N 450.583 4.434 0 50 JIAA COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1I 667764 TXSAEFJBNMYPHC-UHFFFAOYSA-N 457.211 4.119 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@H](CC)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 728968 KCCZHDPROVSPGN-QGZVFWFLSA-N 454.548 4.207 0 50 JIAA O=C(NC[C@H]1CCCO1)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 978132 CSQHXYZUYBIDMP-GFCCVEGCSA-N 450.848 4.076 0 50 JIAA CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C(=O)OC(C)C)c1C 998056 LNCRBUYDVHUBQM-UHFFFAOYSA-N 462.568 4.373 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 1056734 CVXJNEAWIUNVIX-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)N1CCc2ccccc21 1062698 MIDDKNNXJNNIDE-UHFFFAOYSA-N 463.584 4.269 0 50 JIAA O[C@H](c1cccs1)C1CCN(Cc2nc(N3CCOCC3)c3ccc(Cl)cc3n2)CC1 11998722 WRAKNXQULGRTTI-QFIPXVFZSA-N 459.015 4.127 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)CCC(=O)N2)cc1 12054901 SJKLFFBUIZVFNU-YIXXDRMTSA-N 460.578 4.297 0 50 JIAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccnc3)CC2)c1 12151844 ZPPYRSFZXJIPFF-QHCPKHFHSA-N 465.623 4.322 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2nn(C)cc2Br)sc2c1CCCCCC2 12413895 GXCZXNUBPJTYPK-UHFFFAOYSA-N 499.456 4.207 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@H](C)CC(F)(F)F)cnc21 14541045 CZHHLKXEESRRJI-GFCCVEGCSA-N 468.432 4.067 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)CCC(=O)N2)cc1 14968271 LGUIYDXKXKBWFF-AREMUKBSSA-N 486.081 4.378 0 50 JIAA CCOc1ccc2nc(N3CCC[C@@H](N4CCC(N5CCSCC5)CC4)CC3)nc(C)c2c1 14989551 XXNFUYQEKBPMLO-OAQYLSRUSA-N 469.699 4.209 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 14994079 QVYDRBBDUPLDCV-NRFANRHFSA-N 470.516 4.103 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2)C4)c1 15002869 CJZVFBAGBIHHCE-NRFANRHFSA-N 459.615 4.399 0 50 JIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOCCOc1ccccc1C 15800478 ZDXWCITWJAHMHU-UYRXBGFRSA-N 462.955 4.270 0 50 JIAA CCCOc1ccc(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])cc1 16293765 GGBPUYWDZZMVLA-UHFFFAOYSA-N 481.346 4.482 0 50 JIAA CCOC(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 16448740 FQOCQAWFXGCNGE-LBPRGKRZSA-N 480.327 4.034 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(CCc2ccccc2)n1C[C@@H]1CCCO1 20137512 VRCADXRZBSJROG-MHZLTWQESA-N 499.655 4.079 0 50 JIAA O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 247519772 WWRDUPRRFZIZJD-UHFFFAOYSA-N 472.589 4.301 0 50 JIAA C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1 1875335319 BMERKEHAKXSXJQ-FQEVSTJZSA-N 467.683 4.122 0 50 JIAA C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)Cc1cccc(N2CCCC2)c1 1875342350 MRIIGZRUGCMHTA-INIZCTEOSA-N 460.500 4.111 0 50 JIAA Ic1ccc(-c2nc(CC3CC(n4cnnc4)C3)n(-c3ccccc3)n2)cc1 1875346723 ABPFUNNWOULNKK-UHFFFAOYSA-N 482.329 4.324 0 50 JIAA O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(Br)cc1 629950 VPJDFXAPZLHRME-UHFFFAOYSA-N 464.271 4.289 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1146247 DUACCNONFBYWQJ-UHFFFAOYSA-N 471.284 4.426 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Br 1150222 XYKDKZUGIQFLQX-UHFFFAOYSA-N 497.392 4.059 0 50 JIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(C)c1 1160010 JLAZXQYMYIEGBN-UHFFFAOYSA-N 487.556 4.437 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccccc1Cl 2988553 NKTAMIFRCSOKPD-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA COc1cc(OC)c(NC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)cc1Cl 13324462 WNFDRWRLTFPBBQ-UHFFFAOYSA-N 454.354 4.369 0 50 JIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(C(=O)OC)n2CCOC 14731696 CRPDJWZDPSNVAM-KRWDZBQOSA-N 452.555 4.251 0 50 JIAA Cn1cc(CN2CCC(C(=O)N3CCOCC3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 15074631 GXLLQPYGIANDOU-UHFFFAOYSA-N 450.627 4.206 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@H](CC)NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 15836402 IAYBFQYZJOXCBG-QFIPXVFZSA-N 473.529 4.263 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(C)ccc2C)cc1 16156377 FHUDEKVTWZHNHJ-UHFFFAOYSA-N 495.620 4.295 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCC2 16189920 XCEHCVXWTQBJLU-UHFFFAOYSA-N 470.572 4.467 0 50 JIAA COc1cc(OC)cc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2)c1 225499235 UHVKTVHJBSGINX-HSZRJFAPSA-N 482.558 4.261 0 50 JIAA COc1ccc(-c2n[nH]cc2C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc1OC 1775970601 ABNQPBLRMVCLLF-JOCHJYFZSA-N 496.567 4.264 0 50 JIAA Cc1cc(N[C@H]2CCN(c3ccc(Cl)cc3F)C2=O)n2nc(C)c(Br)c2n1 1875341514 WEGLEPCHCCMDGR-ZDUSSCGKSA-N 452.715 4.119 0 50 JIAA CC(C)(C)OC(=O)N1CCOC[C@H]1c1nc(CC(F)(F)F)nn1-c1ccc(Cl)c(F)c1 1875348284 LVLPOJBTFATTMH-AWEZNQCLSA-N 464.847 4.473 0 50 JIAA CCOc1ccc(-c2nnc(S)n2CCC(=O)Nc2cc([C@H](O)c3ccccn3)ccc2C)cc1 1875351284 QEOQXAWKPRUHJR-DEOSSOPVSA-N 489.601 4.446 0 50 JIAA CP(C)(=O)c1cccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820156 CCOWMUDBBIAHDJ-UHFFFAOYSA-N 453.306 4.462 0 50 JIAA CCN(CC)c1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 1117779 ISXCJJPWEVDABP-UHFFFAOYSA-N 464.634 4.272 0 50 JIAA Cc1cc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)ccc1Br 1151211 CESPNEKNOBWQSX-UHFFFAOYSA-N 466.184 4.469 0 50 JIAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 2881393 QJGKCSQWRCMFGJ-CQSZACIVSA-N 496.593 4.300 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2ccc(F)cc2)c(CCc2ccccc2)n1Cc1ccncc1 11787733 UWSMAUAHCPSQCL-UHFFFAOYSA-N 455.533 4.454 0 50 JIAA O=C([C@H]1CC=CCC1)N1CCc2c(cc(-c3ccc(F)cc3F)c(=O)n2Cc2ccccn2)C1 14534197 UJIQVCIQJFALKC-SFHVURJKSA-N 461.512 4.478 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)cc(NC(=O)Cn2cccn2)c1 14882599 BZHVKFSOUMRROW-UHFFFAOYSA-N 486.503 4.045 0 50 JIAA COCCN(Cc1ccc2c(NC(=O)Cc3cccc(F)c3)c(C(=O)OC)sc2n1)C(C)C 14886622 GIAUIRNWBNILFA-UHFFFAOYSA-N 473.570 4.260 0 50 JIAA COc1ccc2cc(CN(C(=O)[C@H]3CCCO3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 19113424 JIUPWLXQTXWGKM-HSZRJFAPSA-N 466.607 4.315 0 50 JIAA Cc1cccc(-c2cc(C(=O)NCCCN3CCOCC3)c3cc(Br)ccc3n2)c1 20408394 CXJDNWNEXOVCNY-UHFFFAOYSA-N 468.395 4.425 0 50 JIAA O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)Nc1cccc(F)c1 20914137 YTRVWHCESINSFE-GBXCKJPGSA-N 459.993 4.421 0 50 JIAA COc1cc(OC)cc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)c1 225515285 DTCBUYOBOPZAPY-NRFANRHFSA-N 485.587 4.128 0 50 JIAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 248333742 KJVFMRINPFJAGF-GJMMADFWSA-N 488.584 4.363 0 50 JIAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O 409413590 CLALEZFHUCQPAE-PGRDOPGGSA-N 491.028 4.133 0 50 JIAA biogenic COC(=O)c1ccc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857707045 XHICBKAFIHVUME-XMMPIXPASA-N 478.589 4.102 0 50 JIAA Cc1noc(C(F)F)c1C(=O)N1CC2(CCN(C(=O)c3cncc(Cl)c3Cl)CC2)C1 1875327213 PFJYEUKVMPNQNQ-UHFFFAOYSA-N 459.280 4.001 0 50 JIAA CC(C)n1cc([C@H]2N(C(=O)c3cn4c5c(c(F)c(F)cc5c3=O)OC[C@H]4C)CC23CCOCC3)cn1 1875391955 GHVFIRFBNKUBFV-OYLFLEFRSA-N 498.530 4.004 0 50 JIAA CCc1ccc([C@H](NC(=O)NS(=O)(=O)CCc2ccccc2F)c2cccc(F)c2)cc1 2325841207 IKORRPDRPGDFIH-QHCPKHFHSA-N 458.530 4.488 0 50 JIAA COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)c(OC)c2)N3)cc1 866014 ASOITJRWCUIJLV-DYESRHJHSA-N 490.482 4.499 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2)cc1Cl 1064265 IWMAFGVLNGHVTD-UHFFFAOYSA-N 485.005 4.124 0 50 JIAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl 1170919 PEIBVSJMYMHYKT-QGZVFWFLSA-N 489.812 4.066 0 50 JIAA Cc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)c1C 3048111 KQRNHIDZBQQRRW-UHFFFAOYSA-N 484.574 4.138 0 50 JIAA CC(C)c1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1 6239294 SQLMAJWGSLVJAO-UHFFFAOYSA-N 469.632 4.309 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 8818880 HIAZNDOOINJJCF-RJLSUYPNSA-N 482.964 4.256 0 50 JIAA CCN(Cc1ccccc1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12000570 NGCUSIUSSPIKET-DEOSSOPVSA-N 458.480 4.303 0 50 JIAA Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1ccc(-c3cccc(F)c3)cc1)CC2 12573322 ZADYUZYQGCOHCU-QFIPXVFZSA-N 462.525 4.085 0 50 JIAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1 13949110 NTDVCOINGTZJGD-GOSISDBHSA-N 450.626 4.107 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN([C@@H]3CCc4ccccc4C3)CC2)N1CCc1ccccc1 14740613 BXGJZPFLFYVKFC-MUUNZHRXSA-N 494.639 4.481 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 14988066 ODUMYFJOWADKRY-OAQYLSRUSA-N 475.467 4.205 0 50 JIAA Cc1nc(C(=O)NCc2nnc(SCCN3CCCC3)n2-c2cccc(C(F)(F)F)c2)cs1 14994400 QNWRSIXLFIIFQH-UHFFFAOYSA-N 496.584 4.169 0 50 JIAA COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(OC)c1 15266111 KODVVMZOLYYCMV-UHFFFAOYSA-N 496.468 4.177 0 50 JIAA biogenic,in-vitro COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 137480947 VJJOROKROUTNLW-LUYZLQTOSA-N 470.330 4.325 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@@H]12 241466169 NVFRQJXBFCSRFQ-PDKYLHCFSA-N 496.560 4.393 0 50 JIAA O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)c2cccn2Cc2ccncc2)CC1 751333983 SLIMEAYUBLUWKN-UHFFFAOYSA-N 480.568 4.109 0 50 JIAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]21 1875240115 IRKFBLOHHVNKKV-GHTZIAJQSA-N 494.494 4.142 0 50 JIAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCNS(=O)(=O)c2cccs2)c(C(C)C)c1 1875306210 XHXXFBKNDXOCHB-UHFFFAOYSA-N 472.698 4.375 0 50 JIAA O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1cccs1 1116816 WSERWXXDBWCKBL-UHFFFAOYSA-N 456.252 4.498 0 50 JIAA COc1ccc(OC)c(NC(=O)c2cc(OC(C)=O)cc(C(=O)Nc3cc(OC)ccc3OC)c2)c1 1136497 UXFCSBJMDVNENI-UHFFFAOYSA-N 494.500 4.151 0 50 JIAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 1218792 BWUVCXMPVKXJHD-QGZVFWFLSA-N 474.797 4.276 0 50 JIAA O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCc1cccc(Cl)c1 8583919 JQOKEDOAPXBBHZ-UHFFFAOYSA-N 459.999 4.176 0 50 JIAA C/C=C(\C)CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCc1ccccc1OC 12151254 TXDNMARIXMRNRW-BHVIYNAPSA-N 450.608 4.389 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(C3Cc4ccccc4C3)CC2)N1CCc1ccccc1 14749191 SXHGWARCTLABER-UHFFFAOYSA-N 480.612 4.091 0 50 JIAA CN(Cc1cc2c(cc1Cl)OCO2)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 14982203 BFSDROFBSXBRSM-SFHVURJKSA-N 488.013 4.159 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1CCC1=C(C)CCCC1(C)C 15002489 OYORTKIEGCZFJZ-QPPBQGQZSA-N 464.610 4.135 0 50 JIAA COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(F)c1F)C3 19739774 IOPCBUIGQMKWPQ-QGZVFWFLSA-N 467.541 4.440 0 50 JIAA COc1ccc(Br)cc1CN1CCN(C(=O)COc2ccc3ccccc3c2)CC1 19889301 WDZRSKFLGYLHDF-UHFFFAOYSA-N 469.379 4.334 0 50 JIAA O=C1O[C@@H]2C=CC(Br)=CC2=C[C@@H]1C(=O)N1CCS[C@@H]1c1ccccc1Cl 103216799 QDYYWRVDOIYOQW-QGPMSJSTSA-N 452.757 4.231 0 50 JIAA COc1ccc(-c2cc(=O)oc3cc(O[C@@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 238937271 UVOFNFYZAGDDSB-LNLFQRSKSA-N 479.529 4.243 0 50 JIAA biogenic O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(Br)cc1 239275041 BCQKLRMMBHVWQN-ZNHHMURHSA-N 478.342 4.268 0 50 JIAA COC(=O)c1cc(F)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3c3ccccc3)cc2)c1 1875343172 FEQJTGLTMCZOKA-HSZRJFAPSA-N 482.533 4.390 0 50 JIAA O=c1c(-c2nc(-c3cnn(Cc4ccccc4)c3)nn2[C@H]2CCSC2)cccn1CC(F)(F)F 1875348095 WYPOJOWQLDMBEZ-SFHVURJKSA-N 486.523 4.259 0 50 JIAA O=C(CN1CCC2(CC1)CC(=O)c1cc(F)ccc1O2)Nc1nc(-c2ccccc2)cs1 1875380500 QXXYHPYNFJKNDV-UHFFFAOYSA-N 451.523 4.388 0 50 JIAA O=C(N[C@@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836787 OXCOUGKYMFEVEH-AWEZNQCLSA-N 453.178 4.458 0 50 JIAA O=C(Nc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1)c1ccccc1 837361 FQZKHOSIDXKHRL-UHFFFAOYSA-N 464.543 4.333 0 50 JIAA O=C(c1ccccc1)N1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2Cl)CC1 977739 FYKKLVNAGGUCNB-UHFFFAOYSA-N 467.360 4.144 0 50 JIAA CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 1113505 ZWAVEYCWHQDVOI-UHFFFAOYSA-N 465.575 4.054 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 1138954 NVQVQUKZQXMVAR-UHFFFAOYSA-N 493.994 4.208 0 50 JIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)s1 1153499 XDLOATQHIVCQPP-UHFFFAOYSA-N 457.364 4.460 0 50 JIAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2857605 ZYMOLIUFJIWCGM-QFIPXVFZSA-N 450.516 4.106 0 50 JIAA CCOC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1 2881106 ZAJOEYWQBOIUEV-UHFFFAOYSA-N 453.510 4.370 0 50 JIAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1 3258841 YFCSNBNGSQEPRC-GFCAVMEOSA-N 482.627 4.039 0 50 JIAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 9425591 BVIIVUGRYJOFCL-UHFFFAOYSA-N 497.588 4.194 0 50 JIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cn3ccsc3n2)CC1 11784586 PEIQQFUHRLTJBK-QHCPKHFHSA-N 473.602 4.027 0 50 JIAA O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 11911378 GYJKREXLYGUERR-SQJMNOBHSA-N 492.538 4.062 0 50 JIAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc3cc(C)ccc3[nH]1)C2)c1ccccc1 11966956 KXFXCRUSNHUXFJ-HHHXNRCGSA-N 482.584 4.382 0 50 JIAA O=C(NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)c1[nH]c(=O)nc2ccccc12 12040484 FIFWFORDEVURLG-SFHVURJKSA-N 481.430 4.222 0 50 JIAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc3c(Br)cccc23)c1 13946157 TUXNATWZASXJDH-UHFFFAOYSA-N 482.378 4.393 0 50 JIAA CN(CCc1ccccn1)C(=O)[C@@H]1CC(=O)c2sc(NC(=O)CCC3CCCCC3)nc2C1 15005203 COLPJSHPHRJVPJ-SFHVURJKSA-N 468.623 4.283 0 50 JIAA Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 15005395 UYMDLUFKHVUGEQ-HSZRJFAPSA-N 488.581 4.422 0 50 JIAA CC(C)Cc1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1 20906136 ATYIVIIOJOCBFP-RUZDIDTESA-N 460.626 4.057 0 50 JIAA O=C(Nc1cccc(N2CCC(NCC3(N4CCOCC4)CCCCCC3)CC2)c1)C1CC1 23363170 ZEUNUBIVKMJCBE-UHFFFAOYSA-N 454.659 4.019 0 50 JIAA O=C(NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 66327964 XVQCVMKVEGLEGU-DEOSSOPVSA-N 474.513 4.295 0 50 JIAA CCC(=O)c1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 96901709 LIGUMGRSVBLBKG-AREMUKBSSA-N 458.602 4.426 0 50 JIAA O=C1CCC(=O)N1c1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 100757610 QGZMSYNLKMFKKI-QGZVFWFLSA-N 484.741 4.403 0 50 JIAA CC(=O)c1ccc(OC[C@@H](O)CN2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 139668946 CVQRZWSUJRDVSF-NQIIRXRSSA-N 451.563 4.289 0 50 JIAA COc1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)O[C@H]23)cc1 228897381 QGMOSTNSEFFSBF-XHKOVKAXSA-N 462.498 4.396 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239433667 YHELEMSCMGDNEA-WUYMVFMYSA-N 484.552 4.309 0 50 JIAA COc1ccc(-c2cc(C(=O)N[C@@H](c3ccccc3)c3nc4ccccc4[nH]3)[nH]n2)cc1OC 253396480 BCVAAQMPUHTEJC-DEOSSOPVSA-N 453.502 4.490 0 50 JIAA C[C@H](Nc1ncc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)cc1Cl)c1cccnc1 1875252725 JFNSBHODNYDJEE-HNNXBMFYSA-N 469.998 4.399 0 50 JIAA CCOC(=O)[C@@H](Cc1cc(Cl)sc1Cl)NC(=O)C1(c2ccc3c(c2)OCO3)CC1 2325853485 QTNDPGUNRJNMDA-CYBMUJFWSA-N 456.347 4.106 0 50 JIAA O=C(NC[C@@H](CO)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862314 POVRCBDNMMWAPY-VWLOTQADSA-N 463.541 4.048 0 50 JIAA O=C(NC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N[C@@H](CO)c1ccc(-c2ccccc2)cc1 2325879511 XZHLJVDQMVCTDI-UUOWRZLLSA-N 463.965 4.393 0 50 JIAA O=S(=O)(c1cnc(-c2ccc(Cl)cc2)s1)N1CCOC[C@H]1c1nnc(-c2ccccc2)o1 2325879799 IOGVOKAAKWNTHF-KRWDZBQOSA-N 488.978 4.276 0 50 JIAA Cn1c(=O)c2c(nc(SCc3ccccc3Cl)n2Cc2ccccc2Cl)n(C)c1=O 625464 YAMNAFQUZUWFMS-UHFFFAOYSA-N 461.374 4.081 0 50 JIAA O=C(c1ccc(COc2ccccc2Br)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 653303 RSYFFHKBTGHFID-LJQANCHMSA-N 475.236 4.449 0 50 JIAA CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccccc1 682137 XAHCJMWCBZJQGB-UHFFFAOYSA-N 489.553 4.287 0 50 JIAA CCOC(=O)c1c(NC(=S)N[C@@H](NC(=O)CC)C(Cl)(Cl)Cl)sc2c1CCCC2 2071627 RZPGFEAQQIJFTM-OAHLLOKOSA-N 486.874 4.313 0 50 JIAA COC(=O)[C@](NC(=O)c1ccccc1OC)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192080 YPXCBQIVYREUMA-QGZVFWFLSA-N 482.789 4.137 0 50 JIAA Cc1c(Br)c(C(F)F)nn1CC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1 2781782 KMHHBMQLIOKPRI-UHFFFAOYSA-N 484.267 4.191 0 50 JIAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2ccc3c(c2)OCO3)cc1OC 2846587 FWPZGTYLQBSQJB-UIOOFZCWSA-N 461.514 4.315 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 11979544 JQXQPWNMOHRFQZ-LHSJRXKWSA-N 489.519 4.060 0 50 JIAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCOc2c(cc(-c3ccc(Cl)cn3)cc2OC)C1 12050630 SQZRAGKEDPTVPR-HXUWFJFHSA-N 493.947 4.266 0 50 JIAA Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2ncnc(NCCCN3CCCC3=O)c12 12213480 AZWHWKMIWVSETA-UHFFFAOYSA-N 467.639 4.123 0 50 JIAA CCOC(=O)C[C@H]1CCCCN1C(=O)c1cc(NC(=O)CC)cc2nc(Cc3ccccc3)n(C)c12 12242395 FWXFDDKLFHDHAL-OAQYLSRUSA-N 490.604 4.461 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2ccc(I)cc2)cc1 13600702 GLPSNZFAWHRMSW-QGOAFFKASA-N 488.281 4.302 0 50 JIAA Cn1ccnc1CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)NC2CCCC2)C1 14542744 NAZHFGGKSKJBPI-ZWKOTPCHSA-N 464.532 4.015 0 50 JIAA COC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccc(Cl)cc1 16286550 CDMNCMRAXNJVAA-GPNNCHTKSA-N 451.700 4.413 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(CC(C)C)n[nH]2)CC1 20451881 VVABUKGRVQZMBH-MHZLTWQESA-N 494.659 4.385 0 50 JIAA Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 43204193 LUUMLYXKTPBTQR-UHFFFAOYSA-N 495.870 4.365 0 50 JIAA in-vitro COC(=O)c1sc2nc(CN(C)Cc3ccon3)ccc2c1NC(=O)c1ccc(C)cc1 64103554 FYOPILSHUZODNM-UHFFFAOYSA-N 450.520 4.264 0 50 JIAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCC5=CCCCC5)CC4)c3CO2)cc1 169758908 VAOCDGUICVBIIW-RUZDIDTESA-N 476.621 4.322 0 50 JIAA CN1CCN(CCNC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2Cl)CC3)CC1 219375339 UPDGWIOAFFQMCI-ZZEZOPTASA-N 461.009 4.352 0 50 JIAA C[C@H]1C[C@@H](C)CN(C(C)(C)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 248243153 PGOQKRSGGUXBSO-YYDVJCTNSA-N 480.678 4.443 0 50 JIAA CN(C)c1ncc2c(n1)[C@@]1(CCCN(C(=O)c3ccccc3N(C)C(=O)c3cccs3)C1)CC2 1704336678 JJUKUVMUXYEPFP-SANMLTNESA-N 475.618 4.001 0 50 JIAA O=C(C[C@@H]1Cn2c(nc3ccccc32)NC1=O)Nc1nc2c(Cl)cccc2n1CC(F)(F)F 2325862088 ISTGGAUHTVDQGL-LLVKDONJSA-N 476.846 4.199 0 50 JIAA COc1ccc([C@@H](C)NS(=O)(=O)c2cc(C(=O)O)cc(Cl)c2C)cc1Br 2325876128 LFOZVWBQAXWUPL-SNVBAGLBSA-N 462.749 4.157 0 50 JIAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc3c(c2)OCO3)cc1 2485377 LDWPLYUHCYRMSJ-IZZNHLLZSA-N 477.513 4.015 0 50 JIAA COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 8654534 JKCGJJGKXRDZGM-UHFFFAOYSA-N 493.541 4.196 0 50 JIAA COc1ccc(/C=C/CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 12386263 UNOIZLFDNXUAGB-AATRIKPKSA-N 450.579 4.496 0 50 JIAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cccc(-c4ccco4)c2)CC3)cc1 14748445 BUJATEISLXWOHY-UHFFFAOYSA-N 473.573 4.427 0 50 JIAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN[C@H]1CCCc2ccccc21 14964340 MHLQJEKZTIWZED-QFIPXVFZSA-N 456.546 4.068 0 50 JIAA O=C(O)[C@@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 15970618 PHWXZOUICNSUOU-XMMPIXPASA-N 479.527 4.077 0 50 JIAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)cc(C)c3OC)cc2)CC1 16361307 GVKUVILUOVQGSJ-UHFFFAOYSA-N 460.372 4.077 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2=O)cc1 18164806 WGWNGLHKTJHUMD-DEOSSOPVSA-N 478.980 4.131 0 50 JIAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101328377 FHEIYPCHRFDBAN-CWGXUGAXSA-N 479.488 4.437 0 50 JIAA CN(C)C(=O)[C@H]1[C@H]2NC(=S)N(Cc3ccccc3Cl)[C@@]1(C)Oc1ccc(Cl)cc12 226931396 PWJJXGRJEATKPZ-LQWHRVPQSA-N 450.391 4.238 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 244986136 JHNDDECNWMYHER-YOLPFRQPSA-N 496.013 4.163 0 50 JIAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCc3ccsc3)C[C@@H]21 1875242233 NOFZEFWBCMOREV-LEWJYISDSA-N 492.597 4.244 0 50 JIAA CCOc1ccc(S(=O)(=O)NC2CCN(Cc3ccncc3)CC2)cc1-c1ccccc1 1875253984 JXHKUZBLNOGMTE-UHFFFAOYSA-N 451.592 4.090 0 50 JIAA NC(=O)c1c(NC(=O)CN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)sc2c1CCCC2 1776424 TXPFZVWPQRLDNI-DHDCSXOGSA-N 475.979 4.054 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1 2985848 NOJXBIXKMYANTH-UHFFFAOYSA-N 488.949 4.271 0 50 JIAA COc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2c1 8770326 JGNUSPWQBWRXMB-VWLOTQADSA-N 455.514 4.433 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 11582447 CKZAHMJDNFJSRR-BHDDXSALSA-N 484.430 4.471 0 50 JIAA COc1cccc(-c2cc(C(=O)N[C@H](c3ccccc3)c3ccncc3)cc(-n3cnnn3)c2)c1 14881712 DONPECRZEJOHFN-AREMUKBSSA-N 462.513 4.252 0 50 JIAA COc1ccc(/C=C/C(=O)N2CCC(Oc3cccc(CN(C)Cc4ncc[nH]4)c3)CC2)cc1 14991571 POHXNNMBBPFOTF-DHZHZOJOSA-N 460.578 4.134 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 14999044 AFYDONUTMOKIST-NFQMXDRXSA-N 491.613 4.219 0 50 JIAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@@H]3CCCCCN3C)CC2)cc1 15068602 ZRAFCTWLHYKFEU-VWLOTQADSA-N 475.637 4.263 0 50 JIAA CN(C)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(OC(F)(F)F)cc1 19740468 SYWJNRXBFZOXAY-APWZRJJASA-N 464.513 4.285 0 50 JIAA CC[C@H](C(=O)NC[C@@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607593 SWEFHRFCHPMYMG-DGCLKSJQSA-N 451.415 4.010 0 50 JIAA CN1CCN(CC(=O)Nc2ccc([C@H]3CC[C@H](N(C)C(=O)c4ccc(Cl)cc4)CC3)cc2)CC1 252511691 JSJZDSZDDKQOEM-OKDASEJXSA-N 483.056 4.324 0 50 JIAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2)c1ccccc1 299786643 XMPMYTZWGGTBEK-SANMLTNESA-N 468.557 4.074 0 50 JIAA O=C(NS(=O)(=O)c1cccc2c(Cl)nccc12)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819885 SZRMZEADLRXEFN-JKSUJKDBSA-N 465.756 4.259 0 50 JIAA COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CN(C(C)=O)C3)c1 2325863025 QUNDSEJCHFICBW-UHFFFAOYSA-N 499.976 4.264 0 50 JIAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1 712476 NZBHOKDHSMFTFG-BWWMBTDCSA-N 476.454 4.432 0 50 JIAA CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)ccc1OC(C)=O 1108436 YYRBAEUBSFLDSP-HJPURHCSSA-N 494.569 4.403 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 1138799 GHAZFQGPFODKMA-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA CCc1ccccc1N(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(C)=O 1164044 SUCVJOACMCRXKJ-ATEVHTGXSA-N 450.538 4.452 0 50 JIAA Cc1c(CN(C)C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cnn1C 2808263 SPEYMPXAZSPOIA-UHFFFAOYSA-N 468.892 4.444 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)NCCOc3ccccc3)n2-c2ccccc2)cc1 2869989 FSEXIBFWHBOXKC-UHFFFAOYSA-N 460.559 4.230 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 2988085 ZOQURZKCLFKMEE-UHFFFAOYSA-N 455.045 4.492 0 50 JIAA CCOc1ccc(CCNC(=O)[C@@H](CC)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC 4076852 AFIAJHYZDKXGIX-GOSISDBHSA-N 482.606 4.127 0 50 JIAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1OC 11871670 LTHYHQCLNPGZBR-RUZDIDTESA-N 490.648 4.341 0 50 JIAA COc1ccc(CCNc2ncnc3sc(C(=O)N(C)[C@H](C)c4ccon4)c(C)c23)cc1 12035463 UHGJHZXKTGJKQP-OAHLLOKOSA-N 451.552 4.484 0 50 JIAA C[C@@H](CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)Oc1cccnc1 12452931 AXYBEKNQRIWOHD-SFHVURJKSA-N 480.572 4.288 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](N1CC=C(c3ccccc3)CC1)C2 14534769 QQWBGXCLUMXGJB-RUZDIDTESA-N 452.602 4.265 0 50 JIAA O=C(/C=C/c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1ccc(Br)cc1 100943774 HRBCCIQFPIHCMN-UTGJGERHSA-N 463.331 4.413 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239377547 OBWHRPCXZKPMIH-LEZSPFLNSA-N 464.315 4.226 0 50 JIAA O=C1c2ccsc2CC[C@H]1CC(=O)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 1875333681 HMXFDBZDSUCDDB-INIZCTEOSA-N 495.605 4.142 0 50 JIAA Cc1cc(CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)ccc1-c1ccccc1 1875340862 VWRPFOUAUMVMFC-HSZRJFAPSA-N 464.587 4.049 0 50 JIAA CCOc1ccc(-c2nnc(S)n2CCC(=O)Nc2cc([C@@H](O)c3ccccn3)ccc2C)cc1 1875351285 QEOQXAWKPRUHJR-XMMPIXPASA-N 489.601 4.446 0 50 JIAA CC(=O)N1CC[C@H](CNC(=O)c2cc(/C=C/c3ccncc3)nc3ccc(Br)cc23)C1 2325856003 YKQVSSKIBQVLHB-ROVVAWJSSA-N 479.378 4.161 0 50 JIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 638118 JNSBJNBGFAPIJJ-UHFFFAOYSA-N 473.529 4.129 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 727333 GURFLQIYWLNONJ-IBGZPJMESA-N 454.548 4.063 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc(C(=O)OC)c1C 1746563 LZUTYZDKXIFKDO-UHFFFAOYSA-N 498.586 4.255 0 50 JIAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Br)cc1)N(CCN(C)C)C3=O 2858692 FLUBZNRSVSZOKE-FQEVSTJZSA-N 455.352 4.279 0 50 JIAA CC(=O)c1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3ccccc3)C2)s1 11790625 OSJZNFOSIONGSE-DHZHZOJOSA-N 459.571 4.182 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2cccc(C)c2)c2c(c1)ncn2CCc1ccccc1 11791453 RAKKBWDIZYFDDO-UHFFFAOYSA-N 456.546 4.102 0 50 JIAA CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCC[C@@H](c3ccccc3)c3ccco3)CC2)cc1 11840013 MEDDQNPINUUEQP-VWLOTQADSA-N 482.650 4.279 0 50 JIAA O=C1CS[C@]2(C(=O)N(CN3CC[C@@H](c4ccccc4)C3)c3ccccc32)N1c1ccccc1 12376175 CYRHMXCKSGVZIU-JIPXPUAJSA-N 455.583 4.413 0 50 JIAA CC[C@@H](COC)NC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12513803 KDRONAMDCULFSI-IBGZPJMESA-N 468.623 4.315 0 50 JIAA CSc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 14960750 GVHXCNPOVADVMU-DEOSSOPVSA-N 476.646 4.378 0 50 JIAA COc1ccc(OC)c(-c2cc(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc(-n3cnnn3)c2)c1 102704801 SDYTXTIWFZWLSZ-IBVKSMDESA-N 461.566 4.387 0 50 JIAA CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239235679 WMLQANMTBYRRIU-MRIDXKINSA-N 470.525 4.062 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 245310304 ICJATUHUJPNYOZ-UARRHKHWSA-N 498.560 4.323 0 50 JIAA O=C(N[C@H](Cc1ccccc1)C(=O)OCc1cn2cc(Cl)cc(Cl)c2n1)c1cccnc1 2325862564 ZEBUKWSVCVJZBZ-HXUWFJFHSA-N 469.328 4.121 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)sc(C)c1C 1053254 QKTAYIAHHVWFMR-UHFFFAOYSA-N 464.609 4.359 0 50 JIAA COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 1158647 KUHRWPYCYBOIHD-UHFFFAOYSA-N 450.520 4.500 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C)Cc2ccccn2)c1 11981119 GQARTBAGNUITFQ-AREMUKBSSA-N 487.600 4.414 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)[C@H]1OCc1ccccn1 12205067 RNELXBTUSBRYLD-FTJBHMTQSA-N 491.538 4.310 0 50 JIAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)n1 12244943 TUBYYASRQVUPBP-UHFFFAOYSA-N 481.597 4.253 0 50 JIAA Cc1nc(C(=O)N2CCc3c(cc(-c4ccc(F)cc4F)c(=O)n3Cc3ccccn3)C2)cs1 14732303 DZLBMZYXKZDFIE-UHFFFAOYSA-N 478.524 4.200 0 50 JIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)c(C)c1 14954751 YRNZNQCVDKHORX-KRWDZBQOSA-N 450.988 4.477 0 50 JIAA COC(C)(C)CNC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1 23129767 SKCGYNRXGZSYAB-UHFFFAOYSA-N 468.619 4.321 0 50 JIAA O=C1c2ccccc2C(=O)N1CC(=O)N(CC1CC1)c1ccc(Cl)cc1[C@H](O)c1ccccc1 44126163 UPCSAMKOXAYBHE-RUZDIDTESA-N 474.944 4.461 0 50 JIAA O=C(C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 169818459 BXQVWEFFNUWDTF-UHFFFAOYSA-N 469.172 4.040 0 50 JIAA COc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC[C@H]1C 242389520 ZXYJWMFLVAGWNM-APWZRJJASA-N 460.621 4.225 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 244986137 JHNDDECNWMYHER-ZXVGSPHGSA-N 496.013 4.163 0 50 JIAA C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 245256840 UCDVLCYULQWNDH-VAMGGRTRSA-N 453.608 4.000 0 50 JIAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc4c(c2)OCO4)N2C=Cc4ccccc4[C@@H]32)cc1 245311382 OMCDFHKEKMZSKE-ROXDYWFKSA-N 478.504 4.122 0 50 JIAA CN1CCN(c2ccc(C(=O)N3CCOc4ccc(CN5CCc6ccccc6C5)cc4C3)cc2)CC1 299769524 XXTMCGWYGMYLNI-UHFFFAOYSA-N 496.655 4.032 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCC2(N(C)C)CCCCC2)cc1 824692103 KAODWJVVNODAKD-UHFFFAOYSA-N 452.551 4.293 0 50 JIAA biogenic Cc1cc(S(=O)(=O)c2ccc(OC(=O)c3cccnc3)c(C)c2)ccc1OC(=O)c1cccnc1 863951349 QDFLCNFFEBERDI-UHFFFAOYSA-N 488.521 4.365 0 50 JIAA CC(C)CCn1cc(CCNC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)c2ccccc21 888088378 SZEIBZQNIUWKRB-UHFFFAOYSA-N 460.553 4.409 0 50 JIAA COc1ccc(C2(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CCOCC2)cc1 1857529510 FBIBRWSBOJUHEK-UHFFFAOYSA-N 461.440 4.242 0 50 JIAA Cn1c(C(=O)NS(=O)(=O)c2ccc(F)c3ncccc23)ccc1-c1ccccc1Br 2325877027 HQZQZSJVWQDDHI-UHFFFAOYSA-N 488.338 4.261 0 50 JIAA COc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 1108473 KPJVNTXVELZYIE-LBPRGKRZSA-N 494.404 4.352 0 50 JIAA O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2C[C@H](c3ccccc3)CC2=O)c1 1440678 WSUZEUHQPIWCQS-GOSISDBHSA-N 454.935 4.297 0 50 JIAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)c(C)c1Br 2735359 YKRHTSLCKKWBAO-UHFFFAOYSA-N 492.246 4.300 0 50 JIAA Cc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 2988396 APEHBICTCSAJTG-UHFFFAOYSA-N 479.023 4.486 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1cccs1 6227799 DXLBOAHQGKQNTQ-KAPURRDVSA-N 479.410 4.167 0 50 JIAA Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1 9673930 DTPLBIWXHJVFHP-UHFFFAOYSA-N 462.934 4.448 0 50 JIAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)Cc2ccc(Cl)cc2)C3)cc1 12002092 CNDYSZXKHRKYSW-FQEVSTJZSA-N 455.963 4.073 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl 13765539 VSKBVXIBSLBRKZ-KFVRLDSISA-N 493.799 4.368 0 50 JIAA COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C 13960896 MUHRZRWUANHOKY-UHFFFAOYSA-N 477.590 4.040 0 50 JIAA Cc1nn(CCNC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)C)c(C)c1Br 13961379 RDHBJIPAYNMZGQ-UHFFFAOYSA-N 459.392 4.204 0 50 JIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCSCC3)cc12 14748734 JLTANLWRDFIRGY-CRAIPNDOSA-N 474.627 4.294 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCc4sccc4C3)c21 14986412 SRBQELCBEKPUQE-UHFFFAOYSA-N 466.607 4.462 0 50 JIAA CC[C@@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(C)c(F)c3)c2C(=O)OC)C1 14993311 MFZRFIAXSWMNCU-CYBMUJFWSA-N 482.599 4.104 0 50 JIAA O=C(NCCc1nnc2n1CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2)c1ccoc1 14994161 KIUDFKBRIPZLAM-UHFFFAOYSA-N 491.979 4.348 0 50 JIAA CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1cnn(-c2ccc(F)cc2)c1 143275972 NSLIQOPYDUKWTA-UHFFFAOYSA-N 465.510 4.481 0 50 JIAA in-vitro CCOP(=O)(OCC)c1ccccc1OC(=O)CN(C[C@@H]1CC=CCC1)C[C@H]1CCCO1 169684083 CKKCCESDYTVDKH-NHCUHLMSSA-N 465.527 4.321 0 50 JIAA COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414568 XWDMVPOKVDBLBP-JOCHJYFZSA-N 490.556 4.299 0 50 JIAA biogenic CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)COc1ccc(C)cc1)C2 299766551 FLDUFOSTRTVZGW-UHFFFAOYSA-N 475.614 4.314 0 50 JIAA C[C@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)N1CCc2ccccc2C1 917287011 ZSDMFFGPVXVMQZ-AVRWGWEMSA-N 455.510 4.271 0 50 JIAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1 1857795583 XKYMEDSRZSGBCL-IBGZPJMESA-N 454.479 4.088 0 50 JIAA CC1(C)[C@@H](c2ccc(F)c(F)c2)CCN1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(F)c1 1875311216 QLODHFNKKJXTHB-GOSISDBHSA-N 461.484 4.376 0 50 JIAA Cn1cncc1[C@@H]1C[C@H](NC(=O)c2ccc(COc3ccc(Br)cc3)o2)CCO1 1875337711 ZRIKTUDTHOMSBY-QRWLVFNGSA-N 460.328 4.005 0 50 JIAA CC(C)[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(I)cc2O)CC1 1875343581 NVMTVRIHPFGLDJ-HXUWFJFHSA-N 464.347 4.152 0 50 JIAA CN(Cc1ccccc1)[C@H](CNC(=O)C(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1)C1CC1 2325872920 RRKGUHYQKWDIFA-AREMUKBSSA-N 476.596 4.040 0 50 JIAA COc1ccc(-c2cc(C(=O)N(C)CCc3ccc(OC)c(Br)c3)n(C)n2)cc1F 2332239393 PHDAQFYRTXVLKK-UHFFFAOYSA-N 476.346 4.321 0 50 JIAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 853243 TZTXYKPXPLNBDX-UHFFFAOYSA-N 458.923 4.287 0 50 JIAA O=C1c2ccccc2C(=O)N1CCSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 1170426 NXZMMOVOWWENPK-JOCHJYFZSA-N 484.537 4.168 0 50 JIAA O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)c1cc(=O)c2cc(Cl)ccc2o1 8612231 CQMDVUDZQSPWTR-CYBMUJFWSA-N 472.950 4.158 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)c(C)c2)cc1 8687570 FEWLDUHAFCISPK-UHFFFAOYSA-N 469.632 4.111 0 50 JIAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4cc(C)c(C)cc4C)CC3)C2=O)c1OC 11815361 ZHCWBTRKPQLPMK-NDEPHWFRSA-N 479.621 4.352 0 50 JIAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)CSc2ccncc2)C3)cc1 11880825 OGSTXTSDPBXRPU-LJQANCHMSA-N 468.962 4.401 0 50 JIAA COCc1c(C(=O)NCc2ccc(F)cc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 11997757 HBQQIOCPDLPNNH-UHFFFAOYSA-N 451.527 4.223 0 50 JIAA O=c1/c(=C\c2ccc(Br)cc2)sc2n1[C@@H](c1ccccc1)C(c1ccccc1)=NN=2 12376106 XXMJZMWOFLEBBX-QDUHJBTASA-N 474.383 4.128 0 50 JIAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)c1 169758456 XBXKLIVCEDNTMQ-QGZVFWFLSA-N 454.284 4.038 0 50 JIAA C[C@@H]1CCC[C@@H](CCOC(=O)c2ccc(NS(=O)(=O)c3ccc4nc(O)[nH]c4c3)cc2)C1 1875335665 BOGOBYVAEHQFDM-CVEARBPZSA-N 457.552 4.443 0 50 JIAA O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 637061 KZAHHQKRRLDJCV-HXUWFJFHSA-N 496.304 4.137 0 50 JIAA COc1ccc(OCc2nnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccccc2)cc1 904934 NWXWWOKGFBAMBK-UHFFFAOYSA-N 467.576 4.351 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1143525 RCJWGKUSCAESIE-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA Cc1ccc(SCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 2875404 QOEISXKSSZLROX-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2962878 CMXHFTISSFZYRQ-UHFFFAOYSA-N 468.531 4.060 0 50 JIAA CCOC(=O)c1c(CN2CCCC[C@@H]2C)n(C)c2cc(Br)c(OC(C)=O)cc12 8892238 FDTBBRMHFHHBMK-ZDUSSCGKSA-N 451.361 4.417 0 50 JIAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(OC)c(OC)c1Cl)CC2 11881148 DJDVQCURUWIKRI-HXUWFJFHSA-N 473.013 4.327 0 50 JIAA CCOC(=O)CCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 12036869 BUMUMXNRTAKWOA-UHFFFAOYSA-N 479.537 4.188 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(NCC(C)(C)C)cnc2n1CCc1ccc(OC)cc1 14533752 XGRSZMJOAQMKNA-UHFFFAOYSA-N 452.555 4.491 0 50 JIAA CNS(=O)(=O)c1cc(NCc2ccc(Cl)cc2)cc(C(=O)Nc2ccc(OC)cc2)c1 14538199 VRKRAVVKFQONJP-UHFFFAOYSA-N 459.955 4.121 0 50 JIAA CSC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14538419 PBNQBNVSSFYHNC-OAQYLSRUSA-N 451.636 4.280 0 50 JIAA O=C1CN(Cc2c[nH]nc2-c2ccccc2)C[C@@H](OCc2ccncc2)CN1C1CCCCC1 14743528 IAHOALJKUYJQTD-RUZDIDTESA-N 459.594 4.034 0 50 JIAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H](N(C)Cc1nc3ccccc3s1)CC2 14749687 VARRSIRXNSLDHD-LJQANCHMSA-N 459.619 4.232 0 50 JIAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3sccc3C)c(N3CCOCC3)nc2c1 14883882 RPAXTYXAPHSVNA-QFIPXVFZSA-N 481.618 4.271 0 50 JIAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 14887419 OVPZKWZIQZSZAX-OWJWWREXSA-N 478.570 4.029 0 50 JIAA COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1OC 16248017 JUPPLNBRFGPLHX-YBEGLDIGSA-N 495.782 4.259 0 50 JIAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2cccc(Cl)c2)o1 19707786 MVHJMHXKANHWDM-UHFFFAOYSA-N 489.952 4.214 0 50 JIAA CCOc1ccc(-c2nnc(SCC(=O)Nc3sc(CC)cc3C(=O)OC)n2C)cc1 20191748 HNUNHWMFWBOUMS-UHFFFAOYSA-N 460.581 4.022 0 50 JIAA CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)CC1 22496876 GAESFNBRSLYGGE-UHFFFAOYSA-N 480.590 4.229 0 50 JIAA CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1=O 102453735 YBCYDXMLGAFOHL-DWXRJYCRSA-N 453.583 4.060 0 50 JIAA COc1ccc2c(c1)[C@@H](N(CC1=Nc3ccccc3S(=O)(=O)N1)Cc1ccccc1)CCO2 2325852478 HOJKYSQKJYXRLE-QFIPXVFZSA-N 463.559 4.043 0 50 JIAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 674265 WVBMODKWBALTKD-UHFFFAOYSA-N 486.546 4.164 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 1057139 ANVJJFLSSKLJKD-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(C)cc2)cc1OC 1137137 IJQOPFUYQVGYRF-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(Cl)cc2)cc1 2990939 VFOLZYAQCGVKCR-UHFFFAOYSA-N 455.045 4.492 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8809439 LEPGWNGCYOPONF-YRHDEOCCSA-N 464.974 4.117 0 50 JIAA CCn1cc(CN2CCC([C@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)c(C)n1 11787972 LPYWFDGIJRNAST-VWLOTQADSA-N 471.671 4.064 0 50 JIAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCCc4c(C)n[nH]c4C)CC3)cc2)cc1 12152182 PCSOABARSDTJKO-UHFFFAOYSA-N 461.610 4.017 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)C[C@H](NCC1(O)CCCCC1)CC3 12279951 GRBMGXPTKAIYDI-GOSISDBHSA-N 458.027 4.302 0 50 JIAA COc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)c1 12454134 BUIJOQQTLRSYMK-UHFFFAOYSA-N 479.537 4.041 0 50 JIAA NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)cc1 13641301 AMYGRCHYTDNYES-UHFFFAOYSA-N 460.471 4.050 0 50 JIAA CC(=O)c1ccc(C(=O)N2CCc3c(cc(-c4ccccc4F)c(=O)n3Cc3ccncc3)C2)cc1 14537432 SMVJJCBTYRTQDZ-UHFFFAOYSA-N 481.527 4.499 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(CC2CCCC2)n1C 14995166 IJZNMXVOZPIAKZ-UHFFFAOYSA-N 451.655 4.153 0 50 JIAA O=C(c1ccccc1)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1 20081885 WEEORUMVUCILNS-WUFINQPMSA-N 497.620 4.372 0 50 JIAA aggregator O=C(CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccc(Br)cc1 100269766 JHHMJPDEXBWVRQ-OAHLLOKOSA-N 453.745 4.106 0 50 JIAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238901819 MYGUIHMKFFPJNA-MEMLXQNLSA-N 477.557 4.387 0 50 JIAA biogenic CCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1 254439702 VDZXSPFCUJEQGP-UHFFFAOYSA-N 457.511 4.227 0 50 JIAA COc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(C(C)(C)C)cc5)no4)c(=O)c3c2CO)cc1 263618198 RSVCQDWNJUGWPY-UHFFFAOYSA-N 485.544 4.060 0 50 JIAA C[C@@]1(c2ccc(NC(=O)c3cc(-c4ccccc4)nc4cc(F)ccc34)cc2)NC(=O)NC1=O 919745510 YNGSDZUIHLAFHH-SANMLTNESA-N 454.461 4.348 0 50 JIAA CCc1c(O)nc(SCc2ccc(C(=O)N3CCCC3)cc2)n(-c2cccc(OC)c2)c1=O 1318315356 LAFISSMQFIYJLO-UHFFFAOYSA-N 465.575 4.037 0 50 JIAA O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)N[C@H]1CCCN(c2ccccc2F)C1=O 1875280258 KJVVJAYCOQXLMN-KATKFWMUSA-N 465.550 4.451 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(NC(=O)N[C@@H](CCO)c2ccc(F)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 1875327113 RHTOBFFWBCLBNK-WKCXYOMMSA-N 489.613 4.174 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Oc2ccc(I)cc2)CC1 689018 LOVLTKNEWMIZDI-HNNXBMFYSA-N 484.765 4.369 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1111032 WMVBYMXRWIWLSE-UHFFFAOYSA-N 458.923 4.204 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1Cl 1120477 PYTDXMFKYLYSHQ-SECBINFHSA-N 452.157 4.061 0 50 JIAA O=C(OCc1ccco1)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 1161686 CBBRRICFTLJJGN-CPNJWEJPSA-N 473.266 4.399 0 50 JIAA Cc1ccc(CN(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1164692 VDTBVFYZTCZRBW-UHFFFAOYSA-N 456.995 4.464 0 50 JIAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1441265 XIBZXEOFIUMDCJ-UIOOFZCWSA-N 475.541 4.372 0 50 JIAA CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2064819 KWDAOYRGTLXBIV-HXUWFJFHSA-N 452.576 4.466 0 50 JIAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OS(=O)(=O)c1ccccc1 2293017 NTAZHMRVDUUQFL-UHFFFAOYSA-N 468.556 4.307 0 50 JIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(I)c2)CC1 2875320 FENWYQZEMBDZKG-UHFFFAOYSA-N 497.764 4.256 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CC3CCCC3)CC2)[C@H]1OCc1ccncc1 14884695 PWIKHQONJGYAKK-SXOMAYOGSA-N 461.606 4.298 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@@H](C)O3)NC(=O)N1 16732356 QTIFYGQOEGZFJN-PUAOIOHZSA-N 472.545 4.442 0 50 JIAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cccc(Br)c2)CC1 20436869 QLUXCDWGZZNWQK-UHFFFAOYSA-N 464.212 4.262 0 50 JIAA CC[C@@H](C(=O)Nc1c(C)nn(Cc2cnn(CC)c2C)c1C)n1nc(C(F)(F)F)c2c1CCC2 20607569 QYEIZMHJTLEGPP-SFHVURJKSA-N 477.535 4.367 0 50 JIAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccccc2F)C1 299770465 SOTMLHXIZFOOKT-XRHLQHRESA-N 466.528 4.310 0 50 JIAA COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc(C(=O)c3ccc(Cl)cc3)c(O)c21 409415648 VKRQYSHPSZXZHJ-GOSISDBHSA-N 466.873 4.269 0 50 JIAA biogenic CCOc1ccc(-c2nnc(S)n2CCC(=O)N2CCC[C@@H]2c2n[nH]c(-c3ccccc3)n2)cc1 1875351110 LFEQQHAYCNATFK-HXUWFJFHSA-N 489.605 4.171 0 50 JIAA CCCn1c(NC(=O)c2cc(S(=O)(=O)Nc3cccc(CC)c3)c[nH]2)nc2ccccc21 2325839226 MDDKYNSJIHXTPQ-UHFFFAOYSA-N 451.552 4.390 0 50 JIAA CN1CCN(C)[C@@H](CNC(=O)c2cc(/C=C/c3ccc(F)cc3)nc3ccc(Br)cc23)C1 2325855864 RVQMWNJYQBFMSW-OWLMGLOSSA-N 497.412 4.282 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccc(OC)cc2)c1C 668630 WHUZWFAIKGXHNF-UHFFFAOYSA-N 454.504 4.365 0 50 JIAA O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 1077982 QTXZUJYSMOZBAM-OAQYLSRUSA-N 491.544 4.081 0 50 JIAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cncc(Br)c1 1155360 AMRSNUWPSCGHMQ-UHFFFAOYSA-N 469.320 4.485 0 50 JIAA CCOC(=O)c1c(NC(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)sc2c1CCCC2 2856700 LBWPBOSBZZENLQ-UHFFFAOYSA-N 478.592 4.416 0 50 JIAA CCCN(CCC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O 8610714 YTNDSWQFZUAUAF-UHFFFAOYSA-N 491.611 4.167 0 50 JIAA COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(Br)cc1OCc1ccc(F)cc1 9296069 XXYWOGOMYRDLNY-PXNMLYILSA-N 465.344 4.205 0 50 JIAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 9971429 PENSKYUQTAGYNI-UHFFFAOYSA-N 466.559 4.268 0 50 JIAA O=C1C[C@H](C(=O)NCCc2ccccc2F)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 11870208 SGUHWBMDNWQWMJ-CYBMUJFWSA-N 489.931 4.431 0 50 JIAA COc1cc(Cl)c(CN2CCC3(CC[C@H](CNC(=O)c4ccccc4)O3)CC2)cc1OC 12024471 HIPULFKDYQHMHQ-HXUWFJFHSA-N 458.986 4.301 0 50 JIAA Cc1c(C(=O)NCc2ccccc2OC(F)(F)F)sc2ncnc(N[C@H]3CCOC3)c12 12245502 XMOWSDNUDJOTKR-ZDUSSCGKSA-N 452.458 4.029 0 50 JIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 12281552 JXKMUQLNZFIGQV-AHKZPQOWSA-N 469.585 4.007 0 50 JIAA Cn1c(=O)c2c(-c3ccccc3Br)n(-c3cc(Cl)c(N)c(Cl)c3)cc2n(C)c1=O 12428160 JGECXSCBQREGAC-UHFFFAOYSA-N 494.176 4.346 0 50 JIAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NCCO)cc1 13551835 TYRHADCAPNASHS-MOSHPQCFSA-N 475.328 4.141 0 50 JIAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccc(F)c1F)CC2 14531752 BBDSNJAKXZFDNN-UHFFFAOYSA-N 467.560 4.387 0 50 JIAA O=C(c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19741436 BVOBUDRCWHNBQX-QHCPKHFHSA-N 492.570 4.033 0 50 JIAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)s1 20191805 RRUOVFSNXROPPB-UHFFFAOYSA-N 480.593 4.003 0 50 JIAA CCNC(=O)[C@@H]1C[C@@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1ccc2ccccc2c1 20999696 NCIXIFHSDQTDRT-WDYNHAJCSA-N 470.661 4.173 0 50 JIAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 169793893 PCOJKVRIJLMSTL-SFHLNBCPSA-N 457.921 4.443 0 50 JIAA O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(OCc3ccccc3)cc2)CC1 1353530732 AUGQXLGZOJHUBW-RPBOFIJWSA-N 480.568 4.230 0 50 JIAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 1857526672 ROBVARQNQPGSBT-SIKLNZKXSA-N 464.562 4.293 0 50 JIAA Cc1noc([C@@H]2CCN(S(=O)(=O)c3ccc(NC(=O)[C@H]4[C@H](C=C(Cl)Cl)C4(C)C)cc3)C2)n1 1857799167 POENQSJHTVCOCS-RPVQJOFSSA-N 499.420 4.086 0 50 JIAA CCC[C@@H](NC(=O)c1cnnn1-c1cccc(Cl)c1Cl)C(=O)N1CCc2sccc2C1 1875340829 ULSCJEUDWSPMLN-OAHLLOKOSA-N 478.405 4.119 0 50 JIAA CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 598390 KGSXMPPBFPAXLY-UHFFFAOYSA-N 456.458 4.192 0 50 JIAA biogenic,world COc1cccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccs2)c1 1077220 YNRPZGDCJRBHGO-FQEVSTJZSA-N 455.561 4.120 0 50 JIAA COCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2755341 BVCBDDCXBSAZHB-NWDGAFQWSA-N 481.700 4.336 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 8444693 IPYYNQWEJQLKJT-NUEKZKHPSA-N 473.293 4.215 0 50 JIAA CC[C@H]1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Br)cc2NC1=O 9503256 ZVIYBMYTXDKWCM-MRXNPFEDSA-N 483.409 4.074 0 50 JIAA CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4OCC)CC3)CC2)cc1 9680338 AOAPTXLNDFTYRE-UHFFFAOYSA-N 451.611 4.045 0 50 JIAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1cccn1-c1ccc(Cl)cn1)CC2 11812933 RBXJDGWSCPJJJX-QHCPKHFHSA-N 479.024 4.495 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N[C@@H](C)c3cnn(-c4ccccc4)c3)CCC(=O)N2)cc1 11840168 QPKKENPNIVFMKJ-SIBVEZHUSA-N 462.619 4.443 0 50 JIAA COc1ccccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc(-n2cnnn2)c1 11870506 GGPYMTBYJBSSIR-UHFFFAOYSA-N 450.502 4.018 0 50 JIAA O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCC(NCCCn3cccn3)CC2)cc1 12149055 WYQNQRPUVBSXLW-UHFFFAOYSA-N 452.002 4.366 0 50 JIAA COc1ccc([C@H](C)N(C)C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)cc1 12245093 XEZHQCUPFYVVQM-LMKMVOKYSA-N 488.506 4.483 0 50 JIAA CCOc1ccc2nc(N3CCC(N4CCC([C@@H](O)c5cccnc5)CC4)CC3)nc(C)c2c1 12247580 BMHFDOFVJZQFCY-AREMUKBSSA-N 461.610 4.146 0 50 JIAA CC(C)CN1C(=O)N(C)C(=O)C12CCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 14535694 ONQXANDXCXDBGS-UHFFFAOYSA-N 471.605 4.424 0 50 JIAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14755125 LDDYNVYYDRZOQX-UHFFFAOYSA-N 459.594 4.028 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccoc3C)CC2)N(C)C(=O)c2cccnc2)c1 14883252 NQHHJWRFCAZUMP-RUZDIDTESA-N 461.562 4.227 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)CCc3ccccc3Cl)CC2)NC(=O)N(Cc2ccco2)C1=O 14883406 OAEQJLRDJRNXMG-VWLOTQADSA-N 471.985 4.395 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)cc1 14956499 GBRAFDHNTFRTLD-UHFFFAOYSA-N 489.601 4.111 0 50 JIAA COc1ncccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14958104 DZKLEQXLMPWAAE-XMMPIXPASA-N 461.562 4.227 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)CCn1nccc1C 14991656 MZPWVLXFAOYIRZ-UHFFFAOYSA-N 487.560 4.269 0 50 JIAA COc1cccc(C[C@H](C2CCN(Cc3ccc(O)cc3)CC2)N(C)C(=O)c2ccccn2)c1 14993650 DLZKDGBACIVDEN-HHHXNRCGSA-N 459.590 4.391 0 50 JIAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCC[C@@H]2c2cccnc2)c1=O 14999840 DLBZFVWEPSOQQZ-HSZRJFAPSA-N 452.599 4.043 0 50 JIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)/C=C/c2ccc(C)cc2)cc1 19912161 RWNJFTGFEVZRJG-XNTDXEJSSA-N 461.514 4.195 0 50 JIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O 217780938 ZFNCQRPYJQKJEY-AWEZNQCLSA-N 474.421 4.050 0 50 JIAA biogenic COc1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccccc2NS(C)(=O)=O)C1 252478375 AKOKOFSOCCRHQZ-LJQANCHMSA-N 455.561 4.120 0 50 JIAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@@H](c3ccccc3)c3nc[nH]n3)c2)c1 2325850328 UWJVEFBHQPGTAH-QFIPXVFZSA-N 484.516 4.145 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F 1102648 CVCLUROFBXARNB-UHFFFAOYSA-N 458.449 4.303 0 50 JIAA COc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 1131980 HXEUXFXCXGCSHB-QGZVFWFLSA-N 470.547 4.289 0 50 JIAA COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)ccc1Cl 2840568 HVQYSCKYGOFDQB-UHFFFAOYSA-N 495.786 4.415 0 50 JIAA CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCC4)cc1 2867410 ZRJHMEZEKYZJQM-UHFFFAOYSA-N 495.988 4.393 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)C2C(C)(C)C2(C)C)CC1)N(C)C(=O)Cn1cccn1 11815997 GRERVBROMNZDCM-HSZRJFAPSA-N 464.654 4.182 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCc3cccc(C)n3)c21 11963107 JMEKUFWYAPESED-UHFFFAOYSA-N 457.534 4.324 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)c1C 12051123 FGBWDAIMZIVAGW-NDEPHWFRSA-N 477.580 4.238 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1 13590914 OILRDJQEPOZXLF-BUDOKORBSA-N 473.381 4.105 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2 14741109 HGFIVSHETFSEBS-FQEVSTJZSA-N 484.522 4.164 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC(O)(c2cccnc2)CC1 15006951 DJJFZKBFVNKAJB-AREMUKBSSA-N 475.564 4.057 0 50 JIAA Cc1cc(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)cc(C)c1Cl 20028683 XEJFZQXJBZLBKH-UHFFFAOYSA-N 456.949 4.287 0 50 JIAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)cc1 45067786 BOSNRDWCEWRAAL-KRWDZBQOSA-N 466.053 4.430 0 50 JIAA O=C(NCCCN1CCOCC1)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccccc1 102824929 AYYQSSQQRIAMEI-LYBHJNIJSA-N 493.991 4.209 0 50 JIAA COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(F)c(Br)c5)no4)c3CO2)cc1 169769969 QBNOUPUPGITWGJ-KRWDZBQOSA-N 472.274 4.177 0 50 JIAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2cccc(O)c2)CC1 216557251 LCQBCQOVRBCSIC-UHFFFAOYSA-N 471.586 4.081 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2[C@H]2CCCN21 245246849 PRQCOHVPGGEQMN-FFBQQKEYSA-N 490.774 4.386 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2cc3c(cc2O)OCO3)cc1 824655029 SYIFXYRJTPBBPS-LJQANCHMSA-N 473.529 4.277 0 50 JIAA biogenic Cc1ccc(C(=O)N[C@H](CC(=O)Nc2cc(C)nn2C2CCN(C)CC2)c2ccccc2)cc1 1355006033 PLIQFQGSTKSVBF-XMMPIXPASA-N 459.594 4.267 0 50 JIAA Cc1nc(-c2ccc(S(=O)(=O)NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)cc2)co1 2325820007 XTFPXFSXWRPIJF-ZWKOTPCHSA-N 461.337 4.021 0 50 JIAA CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 2705003 INCPRGNKTPYYAY-XMMPIXPASA-N 464.562 4.314 0 50 JIAA COc1cc(Cl)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccncc2)cc1OC 11785722 VHGAQSDBBGQTDH-HXUWFJFHSA-N 458.002 4.103 0 50 JIAA Cc1cnc(-n2ncc(C(=O)NCC[C@H]3CCCN3C)c2C(C)C)nc1-c1ccc(F)cc1 11788362 NSMAIYLIIXPYCM-HXUWFJFHSA-N 450.562 4.114 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccccc2Cl)C3)n1 12149914 NUGCXSXCWISEBE-UHFFFAOYSA-N 460.939 4.003 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CSC)cnc2n1Cc1ccccc1 14741066 OONHJFOKEYEVBG-OXQOHEQNSA-N 482.606 4.152 0 50 JIAA CN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14749396 SMDSSNIDUPTDAO-UHFFFAOYSA-N 452.558 4.082 0 50 JIAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169293479 IYXYYOXLKGNVGP-FPAYPSAMSA-N 457.548 4.316 0 50 JIAA CC(C)c1ccc(CNC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760224 AISJPIDQBCXPFV-UHFFFAOYSA-N 454.574 4.477 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4cccs4)c4sc(=O)[nH]c4S[C@H]23)cc1 238937197 UCNBVVAYWYZUQQ-LACHFOGHSA-N 480.636 4.484 0 50 JIAA CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239235677 WMLQANMTBYRRIU-FMWSTDPOSA-N 470.525 4.062 0 50 JIAA C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 253387939 STFFIQHUWFISBB-OZMQWNETSA-N 470.606 4.131 0 50 JIAA CC(=O)Nc1cccc(-n2cnnc2S[C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1 495475752 LDTXTNIQBBZCEO-SJORKVTESA-N 463.607 4.463 0 50 JIAA CCOc1cccc(Cn2c(C)nnc2N(Cc2ccc(-n3cncn3)cc2)C2CC2)c1OC(F)F 1875333460 WGLPWCMAOGDPMJ-UHFFFAOYSA-N 495.534 4.385 0 50 JIAA NCCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 2325860637 OFNMHGGAIYXWMP-UHFFFAOYSA-N 480.373 4.384 0 50 JIAA NC(=O)c1c(N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 731989 KDLVJNQKJJJXOY-QGZVFWFLSA-N 464.777 4.403 0 50 JIAA Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Cl)ccc21 1109244 LDIGDTMTOYEXLN-AREMUKBSSA-N 463.917 4.427 0 50 JIAA COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 1123014 KYLBPKHSEAOKDI-JOCHJYFZSA-N 465.456 4.340 0 50 JIAA O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H](c1ccccc1)c1ccccc1Br 1133888 MJQGGIVTKVNRIO-QFIPXVFZSA-N 463.331 4.341 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccccc2F)cc1 2173276 FKFVMUGHBYJIBO-UHFFFAOYSA-N 472.607 4.379 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(C)cc2)cc1OC 2813011 YOSXXTCHUSZDOF-UHFFFAOYSA-N 476.501 4.124 0 50 JIAA CN(C(=O)Cn1cccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1 11788205 XGMMEPVGFOZZIA-RUZDIDTESA-N 490.673 4.446 0 50 JIAA COc1cc(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)cc(OC)c1OC 12326174 JFBUAZRZLJTVHY-UHFFFAOYSA-N 488.585 4.321 0 50 JIAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2 14533039 KARBJFPEGRUMBK-UHFFFAOYSA-N 463.378 4.230 0 50 JIAA O=C(NCCc1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)c1ccc(F)cc1 15002469 CRJICTXOIYEFJW-UHFFFAOYSA-N 493.970 4.361 0 50 JIAA CO[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1)c1ccccc1 15005486 DFTGHPYVTPRRGS-AHKZPQOWSA-N 488.632 4.038 0 50 JIAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(S(=O)(=O)c2cc3ccccc3s2)CC1 15074459 JOUYWHFMJAGGLH-SFHVURJKSA-N 451.610 4.195 0 50 JIAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1ccc(C(C)C)cc1)CC2 20598512 MZPPGVMDIIRGFL-UHFFFAOYSA-N 465.619 4.030 0 50 JIAA COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Br)cc3)C2)c1 70459635 LPUYDLXQQMWRLR-QFIPXVFZSA-N 486.391 4.461 0 50 JIAA CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 101087213 JXOQCTKJDHUYRE-PNLZDCPESA-N 462.999 4.239 0 50 JIAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)N[C@@H](C)c1ccccc1 229960892 HKORBRVHXFTDSM-XYJFISCASA-N 483.659 4.484 0 50 JIAA CCOC(=O)C1=C(CN2CCC[C@H]2c2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 1875330984 KJEOVWROTMBFKT-RBBKRZOGSA-N 479.968 4.225 0 50 JIAA Cc1cc(C)nc(Nc2ccc(O)c(C(=O)NCc3ccc(N(C)C(=O)c4ccncc4)cc3)c2)n1 1875350990 HKRXZAIFJXTCFI-UHFFFAOYSA-N 482.544 4.144 0 50 JIAA Cc1nc([C@@H]2CCCN([C@H](C)C(=O)Nc3nc4ccc(F)cc4s3)C2)oc1C(=O)NC1CCC1 2325757663 GDWISMSIOJGXLY-HUUCEWRRSA-N 485.585 4.221 0 50 JIAA CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 986417 QPHHPKDNQVSMMV-UHFFFAOYSA-N 475.430 4.061 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1Cl 1138847 NJTOWZYFOZSLHT-UHFFFAOYSA-N 494.978 4.021 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C1c2ccccc2Oc2ccccc21 2865452 QPMXJFFPGIFAAL-GOSISDBHSA-N 464.543 4.020 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H](C)c3nc(C)cs3)c21 11782903 HSRJZWMQVOWSHR-OAHLLOKOSA-N 483.619 4.421 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cnn(-c4nccc(-c5ccco5)n4)c3C3CC3)CC2)cc1 12152778 OTUHILFAKPDAAQ-UHFFFAOYSA-N 454.534 4.071 0 50 JIAA COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1nc(-c3ccc(OC)cc3)oc1C)n2C1CC1 12445615 HDFMVBKPNVAHPR-UHFFFAOYSA-N 492.557 4.486 0 50 JIAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1nc(-c3ccccc3)cs1)C2 14755262 BJXBNAKRQOYCRK-HXUWFJFHSA-N 463.651 4.342 0 50 JIAA COc1ccc(CC(=O)NCc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2C)cc1OC 15006080 AEPAAJIERAARHX-UHFFFAOYSA-N 486.528 4.173 0 50 JIAA Cc1ccc(CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1 19739672 KHUDIRJSYTXMFQ-SANMLTNESA-N 477.624 4.040 0 50 JIAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491664 SBURZDFPMKNMGZ-HZQJEFTISA-N 476.610 4.395 0 50 JIAA CCCc1noc2nc(-c3cccnc3)cc(C(=O)N3Cc4cccnc4N4C[C@H](OCC)C[C@@H]4C3)c12 2325757656 FDQKPIARRASBHC-NHCUHLMSSA-N 498.587 4.272 0 50 JIAA CNC(=O)c1ccc(CN(Cc2ccco2)Cc2cc(O)c(OC)cc2Br)cc1 2325853162 GBSKVNZJSDCDBW-UHFFFAOYSA-N 459.340 4.318 0 50 JIAA Cc1sc(C(F)(F)F)nc1C(=O)N[C@@H](CNC(=O)Cc1ccc(O)cc1)c1ccccc1F 2325877385 QAHDRLZUOYDCDN-KRWDZBQOSA-N 481.471 4.145 0 50 JIAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccs4)cc3)CC2)cc1 679605 XKWFSWXIGJCRBI-UHFFFAOYSA-N 464.616 4.146 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 732041 OVUOARLXRQRGAB-MRXNPFEDSA-N 493.423 4.316 0 50 JIAA Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1 1133923 WQRWTISOZLHMAQ-UHFFFAOYSA-N 473.602 4.469 0 50 JIAA COCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1 2838387 OOOBYQPPPOMKNJ-UHFFFAOYSA-N 461.385 4.393 0 50 JIAA O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)Nc1ccccc1F 8609226 VWSITDUKKBKUTR-OAQYLSRUSA-N 458.518 4.399 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)NCCc3nc4cc(Cl)ccc4[nH]3)CCC(=O)N2)cc1 11841883 IEMWSEGFUNAWAB-DEOSSOPVSA-N 471.026 4.269 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N3CC[C@@H](N(C)C)C3)c2-c2cccs2)nc1-c1ccc(F)cc1 11975317 GSUVUOOWIVUPRR-LJQANCHMSA-N 476.581 4.281 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCN(c3ccccc3F)CC2)(Cc2ccc3ccccc3c2)N1 12097591 WTRQRACGNRHHMS-MUUNZHRXSA-N 459.565 4.299 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3c(F)ccc(F)c3F)CC2)[C@H]1OCCOC 12456592 LCXRDUPWDXPROS-RPBOFIJWSA-N 476.539 4.250 0 50 JIAA O=C(c1ccncc1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 14977795 RWPWLBOYVVPLLE-UHFFFAOYSA-N 498.671 4.373 0 50 JIAA COc1ccc(CN2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1C 23361563 RMMRDWUXSGTBBH-UHFFFAOYSA-N 472.633 4.111 0 50 JIAA CCOc1cc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc(OCC)c1OCC 169754075 ALNPLYAQWVSYJX-HXUWFJFHSA-N 482.556 4.421 0 50 JIAA Cc1ccc(CN2C(=O)NC(=O)[C@@]3(Cc4cc5cc(C)ccc5nc4N4CCCC[C@H]43)C2=O)cc1 208131769 YZLAAQMHYIUORF-FIPFOOKPSA-N 468.557 4.032 0 50 JIAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2 229967493 OFXKPXNHFCOXLP-YTFSRNRJSA-N 488.565 4.465 0 50 JIAA C[C@@](CC(=O)O)(NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 2325853430 PJTRVXXNYPLJJV-AEFFLSMTSA-N 460.246 4.008 0 50 JIAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1Cl 1143884 BVUMBEXQIDFMIL-UHFFFAOYSA-N 476.913 4.084 0 50 JIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)Cc4ccccc4)cc3n2)cc1Cl 1157544 DXXAMPYFZUDAEO-UHFFFAOYSA-N 465.966 4.447 0 50 JIAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 2865408 YKEYOXJZFLZJGG-MRXNPFEDSA-N 475.954 4.013 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)cc2)cc1 2938551 FJRSZUQVSOZARE-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA COc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)n2)cc1OC 8386317 MYIWCPDNQVYKCN-WFYKWJGLSA-N 489.528 4.420 0 50 JIAA CCCc1cc(CN(C)Cc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)n[nH]1 11819542 NGXMAKNPTBTLDI-UHFFFAOYSA-N 450.612 4.018 0 50 JIAA COc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)c3ccc(Cn4nc(C)cc4C)cc3)C2)c1 12246020 IJXZUPNEXIMQMX-XNMGPUDCSA-N 486.616 4.324 0 50 JIAA COc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc(OC)c1O 15003023 PKTNIWSTKJBBNO-NRFANRHFSA-N 498.649 4.413 0 50 JIAA O=C(NCc1nc2ccccc2s1)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 15003977 GGFWEUGJQHNIIC-UHFFFAOYSA-N 464.591 4.129 0 50 JIAA COc1cc(Br)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1OC 15857592 BJUHHGBYDCWDSV-NVNXTCNLSA-N 451.704 4.213 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1Cl 16401060 HVGCZSUYTNUPIT-NRFANRHFSA-N 491.053 4.231 0 50 JIAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O)[C@@H]1CCCCN31 207502709 UISUEXUTUQMPTB-WXVAWEFUSA-N 488.975 4.377 0 50 JIAA COc1ccc([C@@]2(CC(=O)N3CCCC[C@H]3c3cccnc3)CC(=O)N(CCC(C)C)C2=O)cc1 299769335 OZFUGFHBZSIHLM-RBJSKKJNSA-N 477.605 4.277 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)N[C@@H]3CN4CCC3CC4)ccc2c1 1857526529 KUFOCSHIHXVXBZ-HSZRJFAPSA-N 472.541 4.276 0 50 JIAA COc1cc(C)c(-c2nc(Cc3ccncc3)nn2Cc2cccnc2)cc1Br 1875348199 JBTMSTQJDLUHBA-UHFFFAOYSA-N 450.340 4.454 0 50 JIAA CCOc1ccc(-c2nnc(S)n2CCC(=O)N2CCC[C@H]2c2n[nH]c(-c3ccccc3)n2)cc1 1875351109 LFEQQHAYCNATFK-FQEVSTJZSA-N 489.605 4.171 0 50 JIAA CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OC)c1C 656974 QXOZPHPXGHRSJB-UHFFFAOYSA-N 452.960 4.304 0 50 JIAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccc(OC)c(Br)c1 1122712 BDPONALXRNDRNQ-UHFFFAOYSA-N 464.356 4.303 0 50 JIAA CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 2853471 AGCNZNUULVMGIM-UHFFFAOYSA-N 469.426 4.210 0 50 JIAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2cccc(Cl)c2)CC1 4030263 HSMYEJUQGYWECR-UHFFFAOYSA-N 461.949 4.218 0 50 JIAA COc1ccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9846501 BTOAEMGARVEHIC-DEOSSOPVSA-N 489.528 4.079 0 50 JIAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 12041655 JFXNCLIWPSBPND-OAQYLSRUSA-N 453.633 4.369 0 50 JIAA CN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)CN2C2C3CC4CC(C3)CC2C4)CC1 12078136 GXWASFWMJVLKTK-HGHWHGPWSA-N 493.721 4.087 0 50 JIAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(I)cn1 12380543 UBWOJNUNWISGCD-QMMMGPOBSA-N 496.157 4.274 0 50 JIAA Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(C)cccc3Cl)n2)cc1NC(=O)C(C)C 16650401 XJZSPYBYLUHQNK-UHFFFAOYSA-N 452.942 4.414 0 50 JIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccnc2)CC1 20919690 NGUCJRHSGGGSFW-HHHXNRCGSA-N 459.638 4.038 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@@H]12 238882259 CXWXJQNYQRSNIU-JVRBIKQJSA-N 484.599 4.315 0 50 JIAA COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 253409996 MSKHVEPKWGDZGJ-PPHZAIPVSA-N 493.512 4.033 0 50 JIAA biogenic CN(Cc1ccc(Cl)s1)C(=O)COC(=O)C[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1 915486067 SVZAFDPCHDAQAC-FQEVSTJZSA-N 486.977 4.170 0 50 JIAA Cn1cncc1[C@@H]1C[C@@H](NC(=O)c2ccc(COc3ccc(Br)cc3)o2)CCO1 1875337712 ZRIKTUDTHOMSBY-YWZLYKJASA-N 460.328 4.005 0 50 JIAA C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820378 RJGBHTOIZJFJBG-OAHLLOKOSA-N 455.407 4.083 0 50 JIAA COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)CCc1ccc(C(F)(F)F)cc1)CC2 2325877681 XIYQMGOYOIGTKO-GOSISDBHSA-N 451.441 4.256 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1OC 632777 NMVOHVBWZPNLAE-UHFFFAOYSA-N 477.384 4.301 0 50 JIAA COc1c(Br)c(Br)c(CO)c(Br)c1Br 638446 JHRWMOANPYVLCT-UHFFFAOYSA-N 453.750 4.238 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@H](CC)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 728967 KCCZHDPROVSPGN-KRWDZBQOSA-N 454.548 4.207 0 50 JIAA COC(=O)c1ccccc1COn1c(=O)c(-c2ccc(OCCC(C)C)cc2)[n+]([O-])c2ccccc21 1127147 ZGRWDKKCZYIFEP-UHFFFAOYSA-N 488.540 4.142 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(C)cc2)cc1OC 2812834 HUGWUSJDFVADCQ-UHFFFAOYSA-N 472.607 4.214 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2cc(CC(C)C)on2)CC1)N(C)C(=O)Cn1cccn1 12053858 VAPJNVDBYFBTAQ-SANMLTNESA-N 491.636 4.000 0 50 JIAA C[C@H](CC(F)(F)F)N1CCc2c(c(C(=O)NCCCc3ccccc3)nn2Cc2ccncc2)C1 14534779 HWKMTVCECIZZEJ-LJQANCHMSA-N 485.554 4.388 0 50 JIAA COc1cccc(CNc2cc(C(=O)Nc3cccc(OC)c3)cc(S(=O)(=O)N3CCCC3)c2)c1 14747814 JTPPVIZXMZFAFN-UHFFFAOYSA-N 495.601 4.353 0 50 JIAA COC(=O)c1cc(CNC(=O)Cc2csc(C)n2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 14980981 ATZIMTIINVPCDN-UHFFFAOYSA-N 498.004 4.421 0 50 JIAA CCCCC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 16447485 QLILPTOEXOKPFT-UHFFFAOYSA-N 459.015 4.306 0 50 JIAA O=c1c2c3c(sc2ncn1CC1CCCCC1)C[C@H](N1CCN(C2CCCC2)CC1)CC3 19835908 CKRDPIYGXZUCJA-OAQYLSRUSA-N 454.684 4.456 0 50 JIAA O=C(NC1CCN(C(=O)c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 195605050 ULCDCMSVUDWADS-QHCPKHFHSA-N 479.580 4.032 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 229896489 KTAILKMMKASGQV-VXCZRNDOSA-N 476.747 4.078 0 50 JIAA CCCCOc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239309729 HUMWHQLCZUNJEO-MTLIHGQOSA-N 485.580 4.435 0 50 JIAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 239403268 RRLJNUXGCNKSCN-VAMGGRTRSA-N 460.361 4.274 0 50 JIAA CC(C)[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)c1nc2ccccc2n1C(C)C 334161456 CHIDSYAHZHNHSA-HQMSXXKGSA-N 457.644 4.156 0 50 JIAA COc1cccc(OC)c1/C=C/C(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1 1857800325 XXLASEHHNOXOGH-DXRVJIQQSA-N 478.781 4.003 0 50 JIAA CC1(C)[C@H](c2ccc(F)c(F)c2)CCN1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(F)c1 1875311217 QLODHFNKKJXTHB-SFHVURJKSA-N 461.484 4.376 0 50 JIAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](Nc2ncc(F)c(=NCC(F)F)[nH]2)C1 1875334858 IEZHWIIUAMMPIN-CQSZACIVSA-N 458.326 4.175 0 50 JIAA CCN1CCC[C@@H](CN(C)c2cc(Nc3ccc(F)cc3OC)ncn2)[C@@H]1c1cnn(C)c1 1875334895 JMDVIJMSTYWSJF-BXKMTCNYSA-N 453.566 4.011 0 50 JIAA Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)NCCN(C)c1ccc(Br)cc1 1875344071 CZTWEPVAUONMKT-OAQYLSRUSA-N 460.416 4.155 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 840697 WIQWSEZXMKLASE-UHFFFAOYSA-N 484.574 4.163 0 50 JIAA CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 1057523 QLKCNTKYDAXEHN-HSZRJFAPSA-N 453.336 4.457 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1 1172548 YNZOAHGNAUYQOL-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccccc2)cc1 1174088 KEXMBEMYKCWDTN-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1219783 PSWJJWOCFNVRIO-UHFFFAOYSA-N 450.988 4.301 0 50 JIAA COc1ccc(CCNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2814537 MUNVCTMMDIDXAA-UHFFFAOYSA-N 487.021 4.207 0 50 JIAA COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(Nc3cc(OC)c(OC)c(OC)c3)nc2c1 2879125 SEISEJRIIOZWJX-UHFFFAOYSA-N 496.545 4.209 0 50 JIAA O=C1CC[C@H](N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)CCN1CCOc1ccc(F)cc1 11784740 HOUXANTYNPREHV-CTNGQTDRSA-N 450.558 4.342 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCc1cc(-c2ccccc2)[nH]n1 12302873 JXTKMTAGIUTEQI-UHFFFAOYSA-N 450.546 4.286 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)NC(=O)N(Cc2ccco2)C1=O 14881020 GORGNCGKLKOBMG-HSZRJFAPSA-N 461.921 4.215 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN([C@H]2CCc3ccccc3C2)CC1 14964580 VYUFWHRSHMERCR-XTEPFMGCSA-N 456.634 4.373 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCCC[C@H]2c2nccn2C)CC(=O)N(Cc2ccccc2)C1=O 14982353 YNZZSBKUFMTVCH-PWUYWRBVSA-N 484.600 4.069 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NCc1ccc(-n2cccn2)cc1)CC3 14986042 OAANBDKFZBHRKL-OAQYLSRUSA-N 467.598 4.339 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)NCc2ccccc2OC(F)(F)F)c1 15072742 BHTBQBGQIWVNHW-UHFFFAOYSA-N 487.478 4.188 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1I 16226931 WFQOLDVMALAWQV-UHFFFAOYSA-N 457.211 4.119 0 50 JIAA CCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCCCC2 16361101 ZEWGZKIOKKUZPL-UHFFFAOYSA-N 471.446 4.139 0 50 JIAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1cccc2cccnc12 18155737 RXOKYRBNDIWSGR-TXFWVUOCSA-N 460.489 4.032 0 50 JIAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)c2c1 20213189 NKRIBYLRLCOTFJ-UHFFFAOYSA-N 473.495 4.131 0 50 JIAA O=C(/C=C/c1cccs1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 23128775 VHGOUBBPESHCHX-MDZDMXLPSA-N 463.603 4.096 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCCC[C@H]5C)C4)c3C2=O)c1 39538072 RGPDKWFVMHLUFW-IRLDBZIGSA-N 489.616 4.151 0 50 JIAA O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 491310979 GQGXXHMDRFZHJW-TVKYSTFZSA-N 492.575 4.489 0 50 JIAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@H]2c2ccccn2)c1 729339101 OSDOKTLLFCAQRK-OSPHWJPCSA-N 465.550 4.338 0 50 JIAA O=C1C[C@@H](c2nc(-c3ccc(-n4cnc5ccccc54)nc3)no2)CN1c1ccc2c(c1)CCC2 904489256 YIWKUBVNICKYGU-HXUWFJFHSA-N 462.513 4.480 0 50 JIAA CC(C)n1cnc2cc(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)ccc21 1875288340 XLCVOWJGEXDSOR-GOSISDBHSA-N 466.549 4.339 0 50 JIAA O=C(NC[C@H]1CCCN(C(=O)NC[C@@H]2CCN(c3ccccc3F)C2)C1)Nc1cccc(F)c1 1875342370 OLFLGUFJQHRONJ-MOPGFXCFSA-N 471.552 4.034 0 50 JIAA O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 2325709343 WDPBMQOXLGGYHA-UHFFFAOYSA-N 478.858 4.481 0 50 JIAA CSc1ccc(CNS(=O)(=O)c2ccc(I)c(Cl)c2)s1 2325822275 NOUGSGWXXREMAY-UHFFFAOYSA-N 459.783 4.207 0 50 JIAA COc1cccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 652531 YROXADWPDFIMIL-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(Br)cc1OCc1ccccc1 1140437 INZNNVZSEXICDQ-YVLHZVERSA-N 461.381 4.456 0 50 JIAA COC(=O)C1=CN(Cc2ccccc2Cl)C=C(C(=O)OC)C1c1cccc(OC)c1OC 1141179 YJZGCGYXXZQOID-UHFFFAOYSA-N 457.910 4.070 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 1300168 SPDDYNVPHOAYQG-UHFFFAOYSA-N 465.918 4.499 0 50 JIAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccc(Cl)cc3)N4)nc21 2802795 PGTQSKDGQHXRPT-DZGCQCFKSA-N 473.850 4.188 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc2c(c1)OCO2 2879432 CCMTXXVXQIKPOW-UHFFFAOYSA-N 470.572 4.112 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1cccs1 2996993 GPQLOQWXWPCPPV-FBHQFGEZSA-N 460.580 4.013 0 50 JIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1 3051746 LVCQHCWYDQLNAN-MRXNPFEDSA-N 462.786 4.117 0 50 JIAA COc1ccccc1N1CCN(C(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)CC1 8609117 CTCXHXSDLXLZAN-UHFFFAOYSA-N 488.975 4.074 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3ccccc3C(F)(F)F)CCC(=O)N2)c(F)c1 11963548 DEYYFJUBPWFXPS-HSZRJFAPSA-N 466.475 4.483 0 50 JIAA Cc1cccc(N2CCN(CCCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)C[C@H]2C)c1 13786489 GYCGXKPXQXKBQG-GOSISDBHSA-N 485.991 4.092 0 50 JIAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O)N1CCCCC1 14994209 BYVORRVWCAIUKM-UHFFFAOYSA-N 483.996 4.278 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2 14999584 OQYOWSQRYPRGDO-SJLPKXTDSA-N 463.603 4.460 0 50 JIAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 169758350 AJKDFAXRTDKJLY-QGZVFWFLSA-N 454.284 4.038 0 50 JIAA O=C1N=C(O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C(=O)N1CCc1ccccc1 229998768 PKKAQCSJCWKAAO-ABYGYWHVSA-N 498.558 4.225 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccnn2C(C)C)cc1OC 263584848 BOKKUSDOWPFZGR-OAHLLOKOSA-N 476.485 4.401 0 50 JIAA biogenic Cc1c([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cnn1-c1ccccc1 328598941 PHMVXLVYYPKERI-NRFANRHFSA-N 481.350 4.486 0 50 JIAA Cn1cc(CNC(=O)OC(C)(C)C)c(=NC(=O)Nc2ccccc2N2CCc3sccc3C2)[nH]1 2325878971 CUAOENDXPZVWHV-UHFFFAOYSA-N 482.610 4.135 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 683414 QPCPYZAVPXDHLO-UHFFFAOYSA-N 474.966 4.187 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3n2)cc1OC 844999 LPUOTHWOWINIML-UHFFFAOYSA-N 458.396 4.390 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccc(N(C)C)cc2)cc1 992828 BYCBWEFIHPSSAQ-VWLOTQADSA-N 450.560 4.499 0 50 JIAA COc1ccc(NC(C)=O)cc1CNC(=O)COc1ccccc1C(=O)Nc1cccc(C)c1C 1125489 HWVVDQUNZLGYFC-UHFFFAOYSA-N 475.545 4.218 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1154741 IJPVWIHLSQQLHD-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC 1198613 VWBDSUXDBIAXCR-CAOOACKPSA-N 450.875 4.171 0 50 JIAA COc1cccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1 1209579 FLQVPSAOKGIBHZ-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)c(Cl)cc1Cl 1422354 YNSCFAXTTVNEKQ-CYBMUJFWSA-N 463.770 4.356 0 50 JIAA CC(=O)c1ccccc1C(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 12155985 BZAYBCPTYMXNJH-MUUNZHRXSA-N 490.604 4.063 0 50 JIAA C[C@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 12384000 XYXNFXXBAVJJRL-AWEZNQCLSA-N 496.593 4.300 0 50 JIAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3ccc(O)cc3)CC2)N1Cc1ccccc1 14541614 MLDVUXQZFHFQIU-UHFFFAOYSA-N 484.600 4.219 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1c(F)cccc1Cl)CC2 14745416 FFSZZCBRYVAJII-UHFFFAOYSA-N 458.965 4.126 0 50 JIAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 14752495 GTDSUHHCPZBTDU-HXUWFJFHSA-N 468.985 4.174 0 50 JIAA CO[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1)c1ccccc1 14888372 GWEWRTYQNUEZPH-NSOVKSMOSA-N 474.649 4.398 0 50 JIAA O=C(COc1ccccc1)Nc1ccc(N2CCC(N3CCC(O)(c4ccccn4)CC3)CC2)cc1 14969739 UECSQFGMLFPHQU-UHFFFAOYSA-N 486.616 4.052 0 50 JIAA C[C@H](CNS(=O)(=O)c1cccc2nsnc12)Oc1cccc(CN(C)Cc2ccsc2)c1 14995435 LWLSXGWZJRZXJE-MRXNPFEDSA-N 488.660 4.131 0 50 JIAA CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@@H](C)OC1(C)C 15722362 OTDJFZHIGWFIEW-CQLNOVPUSA-N 494.588 4.376 0 50 JIAA Cc1ccc(C)c(OCn2ccc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)n2)c1 20045138 WZUFUZCUFSRKOI-UHFFFAOYSA-N 456.949 4.287 0 50 JIAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(-c4ccc(F)cc4)c2)CCO3)CC1 20454626 KWLYXFQQFFRBEN-UHFFFAOYSA-N 487.575 4.192 0 50 JIAA C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 20600517 FVYVHTRRAJMLEU-KRWDZBQOSA-N 476.968 4.136 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2cccc(Cl)c2)cc1 22358449 KFZWFSNFAVGMGD-UHFFFAOYSA-N 486.977 4.249 0 50 JIAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CN1CCC[C@H](c3ccccc3)C1)CCO2 39467263 SKJJLIHOAVHWOD-MHZLTWQESA-N 498.671 4.357 0 50 JIAA CCCSc1ccccc1N1CCN(CCCCN2C(=O)Cc3ccccc3C2=O)CC1 96027641 HNPXZVKMVSYRDO-UHFFFAOYSA-N 451.636 4.316 0 50 JIAA CC(C)Cn1cc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Br)cc3)s2)cn1 2325852135 UNUZOOSJXIHDKJ-UHFFFAOYSA-N 468.398 4.149 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)o2)C(=O)NCc2ccccc2)cc1 823998 BEJCETXKYIQJCS-QGOAFFKASA-N 455.308 4.138 0 50 JIAA CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 1110976 HXVNXDLLHFWUAR-UHFFFAOYSA-N 494.404 4.274 0 50 JIAA COc1ccc(OC)c(NC(=O)c2cc(I)ccc2NC(=O)c2ccco2)c1 2841698 ZWFJKQUEBFCUNB-UHFFFAOYSA-N 492.269 4.406 0 50 JIAA COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3oc4ccccc4c32)c1 8589126 JXUVZWAZFJTFPB-UHFFFAOYSA-N 475.888 4.199 0 50 JIAA Cc1csc2nc(COC(=O)c3ccccc3NC(=O)c3ccccc3Cl)cc(=O)n12 8607041 VQGOGFVMUXTTEJ-UHFFFAOYSA-N 453.907 4.327 0 50 JIAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1 8846313 TZERCIWPTIHQEX-UHFFFAOYSA-N 474.542 4.460 0 50 JIAA CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OCC)c2ccccc12)c1ccc(OC)cc1 8856181 PGGFESGOYWVFPO-NRFANRHFSA-N 457.548 4.220 0 50 JIAA COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(OC)cc1NC(=O)c1ccccc1 9971372 AGTMZVPAMGPQKY-IBGZPJMESA-N 473.529 4.256 0 50 JIAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCc3ccncc3)c21 11784759 YFWLZGHKSZMICV-QHCPKHFHSA-N 475.593 4.311 0 50 JIAA CC(C)CC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)C1 11787641 LMMCRVUZYNDMPN-IADCTJSHSA-N 474.601 4.224 0 50 JIAA CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 12382302 GWCAFOTURQSWFC-UHFFFAOYSA-N 479.042 4.134 0 50 JIAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1=O 12512814 OELXDKCBMCUBCJ-RUZDIDTESA-N 470.573 4.160 0 50 JIAA CCn1cc(CNc2cnc3c(c2)c(NC(=O)C2CC2)c(C(=O)OC)n3Cc2ccccc2)c(C)n1 14543143 YAKPGWRIPQQWFE-UHFFFAOYSA-N 486.576 4.357 0 50 JIAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccccc4-c4ccco4)CC3)C2=O)cc1 14754186 NOKQYLPJJSBHFF-UHFFFAOYSA-N 459.546 4.384 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc(F)cc2F)CC1)N(C)C(=O)Cn1cccn1 14878980 QREMQPHXLXBPCV-VWLOTQADSA-N 480.559 4.092 0 50 JIAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C)c(C)c2)CC3)o1 14995961 AHTGVZUYDOLAGE-HSZRJFAPSA-N 479.625 4.210 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N[C@H](C)c3nc(C)cs3)c21 14998798 PLVZZLOLCIMWEN-MRXNPFEDSA-N 469.611 4.457 0 50 JIAA Cc1ccc(F)c(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccn5)c(=O)c34)C2)c1F 15005199 XITBATFBSAWSNV-OAHLLOKOSA-N 452.530 4.135 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1 16225201 SJPNUUZMXUPVAS-UHFFFAOYSA-N 477.586 4.065 0 50 JIAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)c1 19929655 GZNZCEBUTGXIEP-UHFFFAOYSA-N 479.602 4.189 0 50 JIAA Cc1ccsc1C(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@H]1CCCO1 20860709 CSHPOQUREKBORG-GOSISDBHSA-N 453.564 4.221 0 50 JIAA O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758750 CXNULBQDHYMENJ-QFIPXVFZSA-N 464.953 4.299 0 50 JIAA O=C(CCn1ccc2c(Br)cccc21)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 206412228 CIMNFTDDDQSAQG-LJQANCHMSA-N 454.324 4.087 0 50 JIAA CSCC[C@H](C(=O)NCc1ccc(OCc2ccccc2)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 241409043 NEBFGUAAQKZUPO-WXFUMESZSA-N 480.630 4.179 0 50 JIAA COCCn1c([C@@H](C)NC(=O)Cc2c(C)n[nH]c2-c2ccc(Cl)cc2)nc2ccccc21 252487690 HZUGNYPRJOTUJR-MRXNPFEDSA-N 451.958 4.455 0 50 JIAA CCN(CC)CC(=O)N1N=C(c2cc(OC)ccc2OC)C[C@@H]1c1ccc(Br)cc1 328597707 ISUJIQFGDCLUDK-OAQYLSRUSA-N 474.399 4.486 0 50 JIAA COc1ccc(-n2c(COC(=O)/C(=C/c3cccc(F)c3)n3nnnc3C)nc3ccccc32)cc1 918942942 XPEOVASAIPMCKH-IWIPYMOSSA-N 484.491 4.210 0 50 JIAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1 1318166938 PESRYXIWEZTLLA-XMMPIXPASA-N 465.509 4.075 0 50 JIAA O=C(NCc1cc2c(cn1)OCCO2)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302377 NMGQCZDIKGTSLP-DEOSSOPVSA-N 491.419 4.357 0 50 JIAA O=C(OCc1ccccc1)N1CCC(NCC2(COc3ccc(Br)cc3)COC2)CC1 1875320346 PQPUIJHJJQOHPB-UHFFFAOYSA-N 489.410 4.235 0 50 JIAA Cc1c(NC(=O)N2CC[C@H](S(=O)(=O)Cc3ccccc3)C2)cnn1-c1ccc(Cl)cc1 2325829408 JGZFOZWRTAYUJK-FQEVSTJZSA-N 458.971 4.055 0 50 JIAA CCOC(=O)c1sc(NC(=O)COc2ccc(C)cc2Br)c(C(=O)OCC)c1C 633811 MBLMBLLTEUHDRE-UHFFFAOYSA-N 484.368 4.498 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)OC)cc3)nnc2-c2cccnc2)cc1 1251247 KDUFIKHEIQVZLF-UHFFFAOYSA-N 489.557 4.245 0 50 JIAA Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Br)cc1 2840697 CFGHCAHVSQBWIY-UHFFFAOYSA-N 479.787 4.136 0 50 JIAA CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCOc3ccc(Cl)cc3C2)c1 11975224 VWIHJFCEDAWOEA-UHFFFAOYSA-N 486.012 4.209 0 50 JIAA COc1cc([C@@H]2CC(=O)Nc3c2c(=O)n(C)c2nc4ccccc4n32)ccc1OCc1ccc(F)cc1 12427736 BJRMUCSTPIHGLW-IBGZPJMESA-N 498.514 4.387 0 50 JIAA O=S(=O)(c1cccc(N(C(F)F)S(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCCCC1 12583221 KRVFIOXVKQHQFP-UHFFFAOYSA-N 478.970 4.323 0 50 JIAA O=C(NC1CCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14731207 YFTMPEHAVFGDAW-LOSJGSFVSA-N 459.634 4.353 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCCc2ccc(Cl)cc2)c1=O 14956435 XNCZYEVIZQDBFQ-UHFFFAOYSA-N 458.002 4.317 0 50 JIAA COc1ccccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 15821272 KCRYNRSLSLYDSX-UHFFFAOYSA-N 478.614 4.372 0 50 JIAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1 64859550 OCNSAYQJDKJOLH-BOHBHUMCSA-N 467.002 4.062 0 50 JIAA in-vitro COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(OC)c1 225495666 SAMMBRFFRUNSLR-IBGZPJMESA-N 466.490 4.314 0 50 JIAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 238937475 VUBXRJZIKYFDFR-UXLLHSPISA-N 450.815 4.447 0 50 JIAA CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 252347090 UTDURWLZPZIGBP-QNWVGRARSA-N 494.592 4.056 0 50 JIAA COc1ccc(OC)c(C2=NN(C(=O)c3ccco3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1 253432797 OIPLSXJRXCRABV-IBGZPJMESA-N 466.490 4.314 0 50 JIAA CC(=O)Nc1cc(C(=O)N(C)C[C@@H]2Cc3ccccc3O2)c2c(c1)nc(C)n2Cc1ccccc1 299757247 JGKITSWDIONBKU-QHCPKHFHSA-N 468.557 4.427 0 50 JIAA C[C@@](CO)(NC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(C(F)(F)F)c1 2325879173 KZGQXMHGKHOHER-NRFANRHFSA-N 480.512 4.181 0 50 JIAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1F 833274 HCYOWDHLYIUZKT-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1 1145930 HSYFUXWYVUFKTB-UHFFFAOYSA-N 460.577 4.222 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1161048 GNODRWHQPQQKCN-UHFFFAOYSA-N 452.576 4.450 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1 1178686 CKLCYXLMVRREEC-UHFFFAOYSA-N 465.413 4.089 0 50 JIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 1456993 RFHZCULYYVVVDE-IAGOWNOFSA-N 465.377 4.289 0 50 JIAA Cc1nonc1CN(C)Cc1cccc(O[C@H](C)CNC(=O)c2ccc(C(F)(F)F)cc2)c1 11782315 LXIDZTSTFOHGGP-OAHLLOKOSA-N 462.472 4.226 0 50 JIAA O=C1CCC(=O)N1CCOc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CC2)cc1 12036644 HBIJDZLMCJZQHM-KPKJPENVSA-N 452.938 4.072 0 50 JIAA Cc1cc(C(=O)N2CCC(n3c([C@H]4CCCO4)nc4cc(C(F)(F)F)ccc43)CC2)n(C)n1 12150092 HVIOOFBJNOKURN-HXUWFJFHSA-N 461.488 4.426 0 50 JIAA CCOC(=O)C1CCN(C2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)CC1 12151676 VYNPAXZMRXGBGQ-OAQYLSRUSA-N 463.622 4.422 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1ccc3c(c1)CCO3)CC2 12217360 IPUOISHEAOTEFT-RUZDIDTESA-N 460.618 4.088 0 50 JIAA Cc1oc(-c2cccc(Br)c2)nc1Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O 12372651 ACDJREFUSVATLL-UHFFFAOYSA-N 489.329 4.322 0 50 JIAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14534873 ZCGKJHRHUFXRCS-QJOMJCCJSA-N 498.023 4.220 0 50 JIAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14749200 JRJNXWRDBIVBNV-UHFFFAOYSA-N 473.621 4.451 0 50 JIAA Cc1ccccc1-c1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3C)cc1 14751249 MWPQVGRNZXLINX-UHFFFAOYSA-N 454.574 4.486 0 50 JIAA C[C@]1(C2CCN(Cc3ccc(Oc4ncccn4)cc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 14993149 ZBGMFODYCQULPY-HHHXNRCGSA-N 489.551 4.131 0 50 JIAA Cc1cc(=O)c(C(=O)N(C)C[C@@H](O)c2ccccc2)c(CC2CCCC2)n1Cc1cccnc1 14993774 QMTBTJFZNNQSRY-AREMUKBSSA-N 459.590 4.138 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1OC 16115289 KSUWXOCGKXAIBH-KGENOOAVSA-N 475.570 4.376 0 50 JIAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NC[C@@H]2CCCN2CC)CC1 19301114 RKOXLZUFPISXEZ-FQEVSTJZSA-N 484.666 4.112 0 50 JIAA CCn1nccc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)s1 20607030 YNRLJRWCCKPJQL-UHFFFAOYSA-N 454.415 4.161 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(C)n2)CC3)c1 23340435 UCEQJTKYUAECDX-XMMPIXPASA-N 460.626 4.174 0 50 JIAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)ccc21 917267484 ICDLRUOOULIZAB-VWLOTQADSA-N 488.971 4.321 0 50 JIAA COc1ccc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c(OC)c1 1857526562 MBCIBALSJHVMTM-UHFFFAOYSA-N 450.447 4.109 0 50 JIAA CC(C)[C@@H](C(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2[C@H](C)CO)N1Cc2ccccc2C1=O 1875279408 BQSFBTAUBRVXJQ-VLIAUNLRSA-N 474.483 4.228 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(NC(=O)N[C@H](CCO)c2ccc(F)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 1875327110 RHTOBFFWBCLBNK-JHKKWOSKSA-N 489.613 4.174 0 50 JIAA CCS(=O)(=O)c1cccc(CC(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1875362243 XNQUYFUYDZDYFR-QHCPKHFHSA-N 464.578 4.033 0 50 JIAA O=C(O)C[C@@H](NC(=O)c1nnn(-c2ccccc2)c1C(F)F)c1ccc(C(F)(F)F)cc1 2325876938 FIMWCYZESYLBAA-CQSZACIVSA-N 454.355 4.170 0 50 JIAA O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccncc1)Nc1ccc(F)cc1 1068443 ZYOPHNLIMLMZHQ-OAQYLSRUSA-N 482.968 4.448 0 50 JIAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 1140770 LPXICEAABATHNH-UHFFFAOYSA-N 498.626 4.463 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(OC)cc4)c2=O)CC(C)(C)CC3=O)cc1 1151297 DOGSCKSBRDIAPH-UHFFFAOYSA-N 488.540 4.430 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 2854623 LEUUWDSOAQNNDC-UHFFFAOYSA-N 465.575 4.212 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCCC3=CCCCC3)c21 11789931 QIBVDTDEGPCRHC-UHFFFAOYSA-N 461.566 4.323 0 50 JIAA Cc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cnn1-c1nccc(-c2cccs2)n1 11813317 ZZSUYZUVSACWII-UHFFFAOYSA-N 479.993 4.476 0 50 JIAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)c(F)c4)CC3)ccc2o1 11964225 JACDKAYGBXAKFI-HXUWFJFHSA-N 470.516 4.103 0 50 JIAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@H]3Cc4cccc(-c5cnccn5)c4O3)cc2)c1 12079480 VTUUPBOBTYEYPE-JOCHJYFZSA-N 495.535 4.125 0 50 JIAA CCCc1c(C(=O)N2CCN(c3ccccc3C)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 12190629 ROLXHYDYKDADLR-UHFFFAOYSA-N 487.600 4.157 0 50 JIAA C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14995701 WHZANTFDYCKLQL-NRFANRHFSA-N 493.611 4.164 0 50 JIAA Cc1cc(C)n(Cc2cccc(C(=O)NC[C@H]3Cc4c(F)ccc(-c5ccncc5)c4O3)c2)n1 14995880 SFJDOMOYJBDFHY-JOCHJYFZSA-N 456.521 4.483 0 50 JIAA CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15721399 YEBWACZYMHWWEK-NRFANRHFSA-N 454.523 4.283 0 50 JIAA biogenic,in-vitro O=C1NC(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(I)c2)N1 16116007 PQMNAKQOYUMZMO-WOJGMQOQSA-N 470.266 4.204 0 50 JIAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16699856 ILHXSYTUJCUEOJ-QFVBLGFASA-N 496.654 4.427 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc3ccccc3c2)CN1C1Cc2ccccc2C1 23374695 HBENFNMCLGSXSB-JDXGNMNLSA-N 476.624 4.251 0 50 JIAA O=C(Cc1csc(Cc2ccc(F)cc2)n1)N1CCc2c(ncn2CCc2ccccc2)C1 929068994 GWQUONQENOGLJU-UHFFFAOYSA-N 460.578 4.440 0 50 JIAA Cc1ccc([C@@H](C)NC(=O)Nc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1C 1875327541 YOHZELNYVVAYMS-GOSISDBHSA-N 454.575 4.033 0 50 JIAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 824455 GQCDYTHLCIFWKW-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA O=C(Nc1ccc(I)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1076117 IHAMKGSLBAEDIE-UHFFFAOYSA-N 478.311 4.344 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 2988021 AEPWNNIWTDWUGY-UHFFFAOYSA-N 491.462 4.208 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1cccc(C(F)(F)F)c1 2991137 IKHOMZFITMPVTP-UHFFFAOYSA-N 480.961 4.174 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC[C@@H]1Cc2cc(F)cc(-c3cccnc3)c2O1 12124763 FXKDKHPWLPWTIK-QHCPKHFHSA-N 456.521 4.353 0 50 JIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@H](C)CSC)CC2 14740819 IJNBIGCZNMEVHT-HXUWFJFHSA-N 469.651 4.227 0 50 JIAA C[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2C 14748865 BUZAOMNFCZFQAT-LJQANCHMSA-N 488.554 4.393 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2F)C4)c1 19795163 YZGQGZQSDPGTCO-LJQANCHMSA-N 463.578 4.344 0 50 JIAA Cc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)c(C)c1 19811935 QOGYXCIPEMZQGH-UHFFFAOYSA-N 491.657 4.003 0 50 JIAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101699875 MMRBVDACPVYJFO-AUSJPIAWSA-N 453.391 4.494 0 50 JIAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCc1ccc(F)cc1 253471241 OHBDEXPODKUFEC-LJQANCHMSA-N 461.445 4.205 0 50 JIAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1CCc2ccc(-c3ccccc3)cc2C1 1875305435 RBSXPOJAMMMJKQ-HSZRJFAPSA-N 495.670 4.034 0 50 JIAA CCOc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 827628 HVURRTITSLPZMV-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cc(C)cn2c1C(=O)c1ccc(OC)cc1 831983 OYACJELJFPXVNR-UHFFFAOYSA-N 491.631 4.163 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc(C(C)=O)c1C 1787293 CLIIXINJKWRVDT-CQSZACIVSA-N 457.504 4.257 0 50 JIAA COc1cc(Cl)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC 2482036 LSXKPNCJVZJHNH-FQEVSTJZSA-N 458.927 4.375 0 50 JIAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 2867029 YEBIDXPWYHXGRC-NSHDSACASA-N 482.368 4.483 0 50 JIAA CCCCOC(=O)c1c(N)n(-c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 3321881 HTMIQTWPCUZCQB-UHFFFAOYSA-N 450.495 4.139 0 50 JIAA COc1ccc(-n2c(CNC(=O)[C@H](Cc3ccc(O)cc3)c3ccccc3)nnc2SC)cc1 11786708 PHSBHAOTNPPOPF-HSZRJFAPSA-N 474.586 4.346 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 11979534 JQXQPWNMOHRFQZ-SPLOXXLWSA-N 489.519 4.060 0 50 JIAA COc1cc(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1OC 12157231 PBUXKUSGVQXZRM-NDEPHWFRSA-N 479.573 4.394 0 50 JIAA Cc1cc(C(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)n(C)n1 12163528 MEUALBYKBNRYFS-UHFFFAOYSA-N 473.533 4.030 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)[C@H]1CC=CCC1)C2 12325278 PJXPOHNKUVXFBF-KRWDZBQOSA-N 488.631 4.193 0 50 JIAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 14751740 PUWJBCOOWVZCGN-GOSISDBHSA-N 466.582 4.499 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N3CCc4sccc4C3)c21 14991741 SWWIIUXWTUFWGT-UHFFFAOYSA-N 480.615 4.425 0 50 JIAA Cc1ccc(N(C[C@H](O)CNC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1 16156335 BOZLZDSZJSQERH-UEMNXXGQSA-N 454.636 4.110 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCOCC4)sc3n2)cc1OC 16400173 FRPZHSXRERLGRF-UHFFFAOYSA-N 467.469 4.054 0 50 JIAA O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1 19928811 OYTFWTGHHTVDLW-UHFFFAOYSA-N 472.976 4.061 0 50 JIAA CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1cnn(C)c1 20271779 ZGFYBESDBBGSIK-MDZDMXLPSA-N 450.608 4.197 0 50 JIAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)CCC2CCCCC2)C1 20782669 PLPHCKZSMAIOOU-JOCHJYFZSA-N 460.688 4.276 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1cccs1 43759554 NQWPTMQTRXCKPQ-BXBHGGAKSA-N 479.410 4.167 0 50 JIAA CCCN(CCC)C(=O)[C@H](C)n1nc(Br)c(Br)c1Br 59949697 YZHQJOHWRWYXIB-QMMMGPOBSA-N 460.008 4.380 0 50 JIAA CC(=O)Nc1ccc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Br)cc2)OC3)cc1 169759806 LEXFHSYHAFETTF-FQEVSTJZSA-N 455.312 4.128 0 50 JIAA CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 225619983 HTNXRTIQLQKXHW-SRABZTEZSA-N 494.363 4.171 0 50 JIAA NC(=O)c1ncn2c(-c3ccccc3)cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)nc12 1875350589 SXYZIIUWVFZJQP-UHFFFAOYSA-N 457.824 4.002 0 50 JIAA Cc1nnc(-c2ccccc2NC(=O)CCSCCC(=O)Nc2ccccc2-c2nnc(C)o2)o1 2325731980 KHLVCQMOPNRZGT-UHFFFAOYSA-N 492.561 4.494 0 50 JIAA CC(C)(C)OC(=O)[C@H]1CCC[C@H]1NS(=O)(=O)Cc1cc(Cl)ccc1Br 2325876198 MQFUXHBLILUWNK-DZGCQCFKSA-N 452.798 4.032 0 50 JIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)ccc1Br 674584 URXHGFIENDFOAW-UHFFFAOYSA-N 481.412 4.196 0 50 JIAA COc1ccccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 1168083 RRQFVLSXXYUJSV-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 2728773 UBYXKZKAGDDWHY-HXUWFJFHSA-N 477.517 4.086 0 50 JIAA COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2917758 SIWNYTRIPRKPMG-RPWUZVMVSA-N 454.461 4.417 0 50 JIAA O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2cccc3ccccc23)cc1 4644070 XGRWNCDDLKYDOS-KOEQRZSOSA-N 493.519 4.064 0 50 JIAA CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(OC)ccc2OC)c2sccc23)cc1 8589416 OFGOGHXJWOVABB-UHFFFAOYSA-N 495.586 4.495 0 50 JIAA O=C(Nc1cnn(CC(=O)N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)c1)c1ccccc1F 14952214 WVELHMKUCMGRLM-MUUNZHRXSA-N 489.595 4.179 0 50 JIAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(F)c2F)C4)n1 14987481 UKYZITVMGAHZQT-SFHVURJKSA-N 483.588 4.287 0 50 JIAA COc1cc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc(OC)c1OC 16677738 GZVDANOJMDFCTH-DEOSSOPVSA-N 459.550 4.218 0 50 JIAA COC(=O)c1sc2nc(CN3CCN(C(C)C)CC3)ccc2c1NC(=O)c1cccc(C)c1C 20780078 CWXRDGGRORRSRU-UHFFFAOYSA-N 480.634 4.478 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C(=O)Nc3ccccc3)[C@@H]2CO)cc1OC 71769190 KALSSOWIIRDFPQ-BCQCSXDESA-N 477.557 4.272 0 50 JIAA CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 137492639 BCRALWJTFKMIOT-YTFSRNRJSA-N 461.905 4.350 0 50 JIAA O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCN(C/C=C/c2ccccc2)CC1 221272781 HQAMBCKVKFBTEP-VMPITWQZSA-N 488.975 4.345 0 50 JIAA CN(C)c1cccc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCCC(=O)O)c1 225848734 WFRIVAYBAHDHAE-HXUWFJFHSA-N 458.356 4.448 0 50 JIAA CC(C)N(C[C@@H]1CCCN([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1)C(=O)OC(C)(C)C 252458448 ILCCEFSVRFWGOB-FGZHOGPDSA-N 488.673 4.208 0 50 JIAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)ccc1OCC(N)=O 263586680 WWUBUTADQDOEFY-LJQANCHMSA-N 455.514 4.036 0 50 JIAA biogenic Cc1nc(C)c(C(=O)N2CCOc3ccc(CN4CCN(C)C[C@@H]4c4ccccc4)cc3C2)s1 299755279 FMLDCFFFBMNPFO-XMMPIXPASA-N 476.646 4.283 0 50 JIAA Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCN(C(=O)c4ccc(F)cc4Cl)CC3)ccc12 497763427 PFKWWZCAWPAPNW-UHFFFAOYSA-N 477.927 4.120 0 50 JIAA O=C(O)CC[C@@H]1CN(Cc2ccc(Cl)cc2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 1076110893 GPYMKKZDLXMOHN-OFNKIYASSA-N 459.993 4.357 0 50 JIAA COc1ccc(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc1-n1cccn1 1775971644 KKFTYONSGNSNBE-HSZRJFAPSA-N 466.541 4.051 0 50 JIAA O=C(Nc1ccc(Cl)cn1)c1cccc(NC(=O)N2CCC[C@H](n3c(O)nc4cccnc43)C2)c1 1875350121 BJMLRQJYCYBVDJ-SFHVURJKSA-N 491.939 4.307 0 50 JIAA CCNS(=O)(=O)c1ccc(CC(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1 2325820135 ASALMQHLDHKZCZ-UHFFFAOYSA-N 455.407 4.116 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 732043 OVUOARLXRQRGAB-INIZCTEOSA-N 493.423 4.316 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 2985518 TWLGYSMKRINWCD-UHFFFAOYSA-N 466.934 4.033 0 50 JIAA CCCCN(C)C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCCC[C@H]2CC)c1=O 12206090 VKWZFVQCIZMHGC-OAQYLSRUSA-N 467.610 4.182 0 50 JIAA Cc1ccccc1SC1CCN(C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2)CC1 12511970 VRGDLSJWZVIEGU-UHFFFAOYSA-N 478.618 4.382 0 50 JIAA CCOc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13153761 SPVGLHWOHRUDDH-UHFFFAOYSA-N 492.638 4.095 0 50 JIAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14533688 TZJMCDKTTDYWGF-CLCOLTQESA-N 497.039 4.039 0 50 JIAA COc1cccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)c1 14537288 ZBYAVJSBGCXTKM-UHFFFAOYSA-N 484.600 4.132 0 50 JIAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14754571 UHULQHLJUGLJTD-UHFFFAOYSA-N 473.621 4.418 0 50 JIAA CC(C)CNC(=O)c1cc2cc(C3(O)CCN(Cc4ccc5nsnc5c4)CC3)ccc2o1 14880367 GIESTIZEVHYXBU-UHFFFAOYSA-N 464.591 4.307 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCc3cccc(F)c3F)c21 14981944 IQXPJJNMJKLRLE-UHFFFAOYSA-N 470.520 4.410 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)C[C@H](NCc1cc(C2CC2)[nH]n1)CC3 15067992 UBTWCJRDDXYSHN-QGZVFWFLSA-N 466.010 4.407 0 50 JIAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2ccsc2)CC1 15074825 PQEGAMVMLDQNOV-UHFFFAOYSA-N 461.527 4.344 0 50 JIAA CCCCOC(=O)c1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1Cl 15304546 XQBUKJCDIGLZIZ-UHFFFAOYSA-N 480.970 4.450 0 50 JIAA Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccnc3)c3cc(Br)ccc32)cc1 16489220 JXFQAFNWPNCEPM-HSZRJFAPSA-N 451.320 4.160 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)NCc2nc3ccccc3[nH]2)C1 19595282 BWGPXALFORQHLB-KRWDZBQOSA-N 489.601 4.396 0 50 JIAA O=C(/C=C/c1cccc2ccccc12)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19811025 XCNIMVDKDKXYGM-CCEZHUSRSA-N 489.575 4.447 0 50 JIAA COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 241326115 LZJGCIWOVFWQMQ-USCONSEESA-N 491.009 4.111 0 50 JIAA O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ncn(-c2ccc(OC(F)F)cc2)n1 261490661 UKELQBDVHNVPGC-UHFFFAOYSA-N 466.322 4.246 0 50 JIAA O=C(COc1ccc(Cl)c(F)c1)N1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875333614 DPWDBKSIBWZBSN-INIZCTEOSA-N 465.312 4.155 0 50 JIAA COc1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 632154 GQTNDOKCBHXGST-UHFFFAOYSA-N 491.638 4.396 0 50 JIAA CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc(OC)cc4s3)nc21 828680 MHGDVEGXWWDPDT-UHFFFAOYSA-N 450.549 4.349 0 50 JIAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc2c(c1)OCO2 1076775 OKOJKYXLCSQYBU-RUZDIDTESA-N 494.341 4.228 0 50 JIAA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Cl)ccc21 1109243 LDIGDTMTOYEXLN-SANMLTNESA-N 463.917 4.427 0 50 JIAA CNC(=O)c1cc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)ccc1OC 1120797 UNAFEIDVGKXUKP-UHFFFAOYSA-N 490.947 4.114 0 50 JIAA COc1ccc(C)cc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 1152705 WEMFXGXJAKVGNP-UHFFFAOYSA-N 466.559 4.349 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)CC1 11789547 MUNZZLMIDAQJES-UHFFFAOYSA-N 488.510 4.246 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2c2ccccn2)(c2ccccc2)C(=O)N1Cc1cccs1 11913612 FPTDTQPCNRKGFL-YIXXDRMTSA-N 473.598 4.484 0 50 JIAA Cc1ncc(Cc2ccccc2)c(C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1 11996080 NRAFAIKETMMSCH-UHFFFAOYSA-N 458.587 4.492 0 50 JIAA CC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1cccc(OCc3ccccc3)c1)CC2 12037312 VGNLUJPSNNWQMO-VWLOTQADSA-N 461.610 4.139 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N[C@H](C)c2cccc3ccccc23)(c2ccccc2)C1=O 12184782 AGCSFQTXWIASBV-PIIWDFAUSA-N 458.558 4.141 0 50 JIAA O=C(Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21)NC12CC3CC(CC(C3)C1)C2 12376567 OAGOPKFSNMDRHV-UHFFFAOYSA-N 463.603 4.095 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 12420681 YOXCTYOGGHOGRP-XMMPIXPASA-N 473.529 4.113 0 50 JIAA Cc1ccc(-n2c3c(cc(C(=O)NC4CC(C)(C)NC(C)(C)C4)c2=O)C(=O)CC(C)(C)C3)cc1 13465494 FTGMCLRPFCELDX-UHFFFAOYSA-N 463.622 4.340 0 50 JIAA Cc1ccccc1Cc1c(C(=O)N(C)C[C@@H](O)c2ccccc2)c(=O)cc(C)n1Cc1ccncc1 15073062 XDDQSTFKHITJQY-MUUNZHRXSA-N 481.596 4.305 0 50 JIAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 20168181 NJWDDNUUEVHNCQ-LSDHHAIUSA-N 461.536 4.439 0 50 JIAA O=C(Nc1cc(F)cc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758838 KEFJPBAWJIEUOC-QFIPXVFZSA-N 484.478 4.063 0 50 JIAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]21 239259327 ZAKIKYBNFKWDDQ-RFVSGWPVSA-N 482.330 4.190 0 50 JIAA CCCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239433258 XKXBJHKSGAGINR-JGWBXBOGSA-N 455.554 4.209 0 50 JIAA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257350314 WGNIKHUCDAWZRV-QDTVYTIXSA-N 476.610 4.107 0 50 JIAA Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)NCc3ccc4nonc4c3)cc2Cl)n1 1875327116 RKOKXZBILHMIDG-AWEZNQCLSA-N 467.917 4.211 0 50 JIAA CC(C)(C(=O)O)n1cc(CN(Cc2ccccc2)C(=O)c2cc(-c3ccc(F)cc3)ns2)nn1 1875355102 AELFNLFBKVSVOC-UHFFFAOYSA-N 479.537 4.203 0 50 JIAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)C[C@@H](C)c1ccco1 1875359338 ATQPJUFEUDRUKV-NQIIRXRSSA-N 456.546 4.341 0 50 JIAA O=S(=O)(Nc1ccc(-c2nc(-c3cccc(O)n3)no2)cc1)c1ccc(Br)s1 2325841289 MWYSQNMNPCEMJS-UHFFFAOYSA-N 479.337 4.129 0 50 JIAA C[C@@H](OC(=O)c1cc(N=S(C)(C)=O)ccn1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 2325849882 DCEVSBYCUPPJLG-LLVKDONJSA-N 480.518 4.026 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(C)ccc2C)cc1 655069 QBKVRUMIFYFHAZ-UHFFFAOYSA-N 477.630 4.156 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1 656071 CEMGKLPXDFYUBU-UHFFFAOYSA-N 454.979 4.429 0 50 JIAA aggregator Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Br)cc2)cc1 1137900 FTCZXWRZLDZWSM-UHFFFAOYSA-N 465.413 4.007 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 2886544 YCCCUIPUBLAWSD-OAHLLOKOSA-N 456.486 4.062 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)[C@H](C)c2cccs2)c2c(c1)nc(-c1ccncc1)n2C 11787398 NIGAYKKAVNSPAX-OAHLLOKOSA-N 463.563 4.115 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 11979528 JQXQPWNMOHRFQZ-QKKBWIMNSA-N 489.519 4.060 0 50 JIAA COCc1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)cnn1-c1ncc(C)c(-c2cccs2)n1 12151736 PZPSBMZMIVTQKZ-LJQANCHMSA-N 488.495 4.274 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)cc2nc(-c3ccccc3)n(C)c12 12243649 GRJJQTBDRFWTLG-JOCHJYFZSA-N 490.604 4.247 0 50 JIAA Cc1ccc(C[C@]2(CCC(=O)NCc3c[nH]nc3-c3ccc(Cl)cc3)CCC(=O)N2)cc1 12246255 RHWNSVXOYKVHMA-VWLOTQADSA-N 450.970 4.326 0 50 JIAA CC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)NCC[C@H]2CCCN2C)C1 14753863 DCUXDZSLJCBNNG-TUNNFDKTSA-N 469.592 4.279 0 50 JIAA COc1cc(C[C@]2(CCC(=O)N3CCC[C@H](c4nc5ccccc5o4)C3)CCC(=O)N2)ccc1F 14879148 HNDNGXZTZSNBJT-UZTOHYMASA-N 479.552 4.353 0 50 JIAA O=S1(=O)CC[C@H](CNCc2cc3cc4c(cc3nc2OCc2ccccc2Cl)CCC4)C1 15008633 IGBSUSLFAVDGCE-QGZVFWFLSA-N 471.022 4.480 0 50 JIAA CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1 16399630 JJBSKODOFZAYQM-UHFFFAOYSA-N 462.637 4.451 0 50 JIAA O=C(NC1CCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758640 BXZWQBVSZFCLQH-QHCPKHFHSA-N 485.028 4.499 0 50 JIAA COc1cc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Br)cc2)OC3)cc(OC)c1OC 169759799 CSJDPWHSIQVHMI-HXUWFJFHSA-N 488.338 4.195 0 50 JIAA CC(=O)Nc1ccc(NC(=O)Cn2c(=O)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)cc1 248331666 HPIMJRHVIASFQV-PIKZIKFNSA-N 487.604 4.399 0 50 JIAA COc1ccccc1CN1CCN(C2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)CC1 299760022 PQISHWQWGXDHLC-UHFFFAOYSA-N 476.665 4.154 0 50 JIAA O=C(NC1CC1)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccco2)c1=O 299764107 SOMFIYAVXDMQOP-DEOSSOPVSA-N 459.546 4.358 0 50 JIAA CC(=O)N(c1ccccc1)c1nc(COC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cs1 842767082 ZHZRGJDNWMODOU-UHFFFAOYSA-N 493.566 4.233 0 50 JIAA Cc1cc(NC(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3CC(C)C)ccc1Br 1775986328 MYNPEKHQBQNSKU-UHFFFAOYSA-N 471.355 4.354 0 50 JIAA CCOC(=O)c1[nH]c(C)c(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c1C 1857705802 WLTJYJIBAIDVON-QFIPXVFZSA-N 495.620 4.047 0 50 JIAA CC(C)([C@@H](NC(=O)Cc1cccc(N2CCOCC2)c1)c1ccc(F)c(F)c1)N1CCCC1 1875362094 QVSVDVPOBOTMMG-VWLOTQADSA-N 457.565 4.076 0 50 JIAA CN1CC2(CCN(C(=O)C(=O)Nc3ccc(Cl)cc3-c3cccc(Cl)c3)CC2)OC1=O 2325819088 QTXVNYIUADLGCO-UHFFFAOYSA-N 462.333 4.042 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 821304 XIKJTJQYYDDSPY-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA CCc1c(C)c2ccc(OCC(=O)Nc3ccccc3I)cc2oc1=O 1162822 GDYKRYOLMFPCEQ-UHFFFAOYSA-N 463.271 4.286 0 50 JIAA Cn1cc(I)c(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)n1 2798270 LLKBIFBLTDEESM-SNVBAGLBSA-N 492.390 4.495 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(F)cc3)C(C)C)n2C)cc1 2843081 CMXLVVOKCKOAFF-OAQYLSRUSA-N 485.585 4.211 0 50 JIAA CCOc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 11869659 UJGJDTIJNUXULV-HHHXNRCGSA-N 460.622 4.414 0 50 JIAA CCOc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)cc1 11871194 AWASFEAACXJWCS-DEOSSOPVSA-N 453.652 4.093 0 50 JIAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)c3cn4ccccc4n3)c(C)o2)c1 12126199 ORVAYSLTIYMUAV-UHFFFAOYSA-N 455.474 4.381 0 50 JIAA CC[C@]1(C2CCN(Cc3cccc4ncccc34)CC2)NC(=O)N(CCc2scnc2C)C1=O 12127512 GOUQKARRASCZNM-AREMUKBSSA-N 477.634 4.155 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C3)n1 12246833 MBGANZPKAJVXOD-UHFFFAOYSA-N 478.929 4.142 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cnn1C 13124033 SWDKUWSIIFLYAM-GJZGRUSLSA-N 452.868 4.169 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccco3)cnc2n1C[C@@H]1CCCO1 14541615 OTZYKGIXUVVIOC-FQEVSTJZSA-N 474.517 4.459 0 50 JIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(c2ccccc2)CCOCC1)C3 14887875 MFTFUAVRSJAMIM-FQEVSTJZSA-N 451.636 4.453 0 50 JIAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CCc2cc(C)cc(C)c2)CCO3)CC1 14888339 HRFFJDSYYYMCFB-UHFFFAOYSA-N 464.606 4.042 0 50 JIAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 16392129 BGOYXAWVURGAOS-UHFFFAOYSA-N 492.988 4.097 0 50 JIAA COC(=O)c1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)c1 19836614 NUMZHCKVXIOFKT-MHZLTWQESA-N 488.632 4.111 0 50 JIAA C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 1775972385 YTABCXIZBIQCFN-RZFZLAGVSA-N 485.371 4.215 0 50 JIAA C[C@H](C(=O)N[C@@H]1CCC[C@H]1NC(=O)c1occc1-c1ccccc1)n1ccc(C(F)(F)F)n1 2325828866 UEOLVQFYZQPXBZ-ZTFGCOKTSA-N 460.456 4.190 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)cc2C)cc1 655036 SWSMLFBFXSFGIO-UHFFFAOYSA-N 477.630 4.156 0 50 JIAA Cc1cc(I)ccc1NC(=O)[C@H]1CCCN1C(=O)Oc1ccccc1 861987 PPCHLFBDDJGWRC-QGZVFWFLSA-N 450.276 4.202 0 50 JIAA CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2233362 ZEPQSQVXISAAFS-QHCPKHFHSA-N 485.587 4.394 0 50 JIAA COC(=O)c1sc(NC(=O)c2cc(Br)ccc2OC(F)F)c(C(=O)OC)c1C 2792422 RUUQYLYFEQOFHK-UHFFFAOYSA-N 478.267 4.246 0 50 JIAA Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccccc5)CC4)nnc(C)c3c2C)cc1 8594105 QWVIFYSLOLEPFN-UHFFFAOYSA-N 468.605 4.316 0 50 JIAA COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)NCCC(C)C)CC4)cc(C)nc23)cc1OC 8598192 CYYPRHZQPYTVMZ-UHFFFAOYSA-N 479.625 4.409 0 50 JIAA CCOC(=O)C[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1Cl 8955612 BQGQMZWAHRLYTK-OAQYLSRUSA-N 470.953 4.307 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCC([C@@H](O)c3cccs3)CC2)c2c(c1)nc(C1CCC1)n2C 11911643 QMLHZEZVZMMLOF-XMMPIXPASA-N 496.633 4.073 0 50 JIAA COc1ccc(/C=C2\N=C(c3ccccc3OC)N(CCc3nc4ccccc4[nH]3)C2=O)cc1OC 12371734 FBLQBSFMEXWPSC-JWGURIENSA-N 482.540 4.461 0 50 JIAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN([C@H](C)Cc1cccc(C(F)(F)F)c1)CC2 14732660 OVFCICFHOQONRT-GOSISDBHSA-N 474.527 4.350 0 50 JIAA CCc1c(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)cc(C)n1C[C@H]1CCCN1CC 14980458 ZJPOYANSUVQOGC-HXUWFJFHSA-N 464.635 4.257 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)NCc2ccco2)cc1 16115820 PMSAJUKBKSJMEH-DEDYPNTBSA-N 455.308 4.138 0 50 JIAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@@H]3C1)c1ccccc1CC2 20790358 CGUZVNGKGNOPPX-HSZRJFAPSA-N 462.594 4.188 0 50 JIAA Cc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2cccs2)n1 55037236 WMUHXUHVZGTXJD-QFIPXVFZSA-N 484.629 4.015 0 50 JIAA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 238936999 SSHMUHGZRLMTMG-BCCVMWATSA-N 472.541 4.012 0 50 JIAA CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@H](c4ccccc4)C[C@H]32)C1=O 248029377 KPFUVDIMYHFGLQ-JXFKEZNVSA-N 471.479 4.051 0 50 JIAA Cc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(C(C)(C)C)cc5)no4)c(=O)c3c2CO)cc1 263617460 NWYIBNVLEDRUBH-UHFFFAOYSA-N 469.545 4.360 0 50 JIAA C[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCOCC1 299764057 QZZHXHPAYBQWMZ-LJQANCHMSA-N 451.592 4.241 0 50 JIAA C[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)Oc1cccc(F)c1 1216222994 AAFSKXXRHCGLDI-YJBOKZPZSA-N 458.534 4.192 0 50 JIAA CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)NCc1ccc(-n2cnc3ccccc32)nc1 1338306252 FWKAGMRTHKZPPJ-UHFFFAOYSA-N 497.580 4.176 0 50 JIAA O=C(c1sc2cc(F)ccc2c1Cl)N1CCC[C@H](NS(=O)(=O)c2ccccc2)C1 1875256097 LNGLBZUCTHKROI-AWEZNQCLSA-N 452.960 4.277 0 50 JIAA CC(C)c1scnc1C(=O)N1CC2(CCN(C(=O)c3cnc(Cl)c(Cl)c3)CC2)C1 1875383432 UANQCJFCYINEJX-UHFFFAOYSA-N 453.395 4.347 0 50 JIAA CN(Cc1ccc(Cl)c(F)c1)C(=O)[C@H]1CC[C@H](C(=O)N(C)Cc2ccc(Cl)c(F)c2)N1 2325816936 UIDYHKYYKOKUDY-WOJBJXKFSA-N 470.347 4.009 0 50 JIAA C[C@@H](CC(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)NS(=O)(=O)c1ccc(Br)s1 2325820233 ILHKPRWMWQGEJH-WHOFXGATSA-N 491.860 4.283 0 50 JIAA CSc1ccc(CN=c2ccc(C(=O)N3C[C@H]4CN(c5ccccc5)C[C@@H]4C3)c[nH]2)cc1C 2325825414 PDDFHCOGHCBVEB-DHIUTWEWSA-N 458.631 4.354 0 50 JIAA CC(C)c1nn(C)c(Cl)c1C(=O)NC[C@@H]1CCN1C(=O)[C@@H](C)Oc1cccc2ccccc12 2325829055 ZKXVGUCBWUFJDH-AEFFLSMTSA-N 468.985 4.148 0 50 JIAA CC(=O)N1c2ccccc2[C@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)C[C@H]1C 1458580 PVGRJOUXXQJOCY-IQGLISFBSA-N 467.525 4.202 0 50 JIAA COc1ccc(CCNC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1OC 2853297 IDZKNNWKEMKMNE-UHFFFAOYSA-N 454.423 4.250 0 50 JIAA CN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(Cl)c2)NC1=S 9295877 GKVJSXXKIYSRTI-DHDCSXOGSA-N 484.746 4.211 0 50 JIAA Cc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11912970 MCPVXMKHBTWYQE-MHZLTWQESA-N 474.630 4.354 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1=O 12279078 KIEJIGRDHZSBJK-UHFFFAOYSA-N 469.479 4.245 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc(F)cc3F)cnc21 14741355 MVIBQRWOXSQMDK-UHFFFAOYSA-N 474.508 4.344 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)CSc1nc(C)cs1)CC2 14750521 SEYNPCXFDFCJIF-UHFFFAOYSA-N 484.647 4.135 0 50 JIAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CCC(N5CCCCC5)CC4)c3C3CC3)n2)c1 14951796 CSHHCMAWKQNDPH-UHFFFAOYSA-N 486.620 4.306 0 50 JIAA CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)c1 15321251 AERDMOWLDXADLR-NRFANRHFSA-N 495.532 4.430 0 50 JIAA O=C(CCNC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1)Nc1ccc(Br)cc1 109717129 SIDARDMIUQTUPO-DLBZAZTESA-N 466.173 4.460 0 50 JIAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 169758336 AWZGPQVUMPEQGF-QGZVFWFLSA-N 459.384 4.174 0 50 JIAA C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 239309535 HQSZAYOBKOIGMH-ASFKMOBZSA-N 479.532 4.082 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCn2cnc3ccccc32)cc1 824692145 VEIIQYQPPWWOBP-UHFFFAOYSA-N 457.486 4.079 0 50 JIAA biogenic C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C1=O 836798998 QOXMCAFXFKKINP-LJAQVGFWSA-N 478.552 4.404 0 50 JIAA CC(C)Oc1ccccc1[C@H](NS(=O)(=O)c1cnn2ncccc12)c1ccc(Cl)cc1 1875336413 ZMDFUYWSRUCEDF-JOCHJYFZSA-N 456.955 4.238 0 50 JIAA CC(=O)N(c1nc(CN2CC(C(=O)Nc3ccc4n[nH]cc4c3)C2)cs1)c1cccc(C)c1C 2325840329 XZCPPZCFHZAWAD-UHFFFAOYSA-N 474.590 4.391 0 50 JIAA NC(=O)[C@@H](NC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccc(Br)c1 2325876876 CVQVWEVKNSJDKZ-INIZCTEOSA-N 455.274 4.133 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 647839 ICALLIDERCFFNU-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)cc1 1114936 JSZVQSSPLPIRLY-UHFFFAOYSA-N 459.527 4.287 0 50 JIAA CCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2318508 JHBOEHWGZJWLHM-CYBMUJFWSA-N 494.354 4.342 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(C)(=O)=O 2815145 HEDHJRMWYBECNF-UHFFFAOYSA-N 491.462 4.208 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccc(F)cc2)cc1 2876701 LXJKISOPPBLHNM-UHFFFAOYSA-N 478.929 4.330 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccc(F)cc2)cc1 2887062 RQGBFOZPALQIBH-UHFFFAOYSA-N 460.552 4.390 0 50 JIAA COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(Cc3cc(C)ccc3C)c2=O)cc1 8591532 NDWRIMDLRVQUFG-UHFFFAOYSA-N 469.541 4.326 0 50 JIAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C[C@H]3CCC(=O)N3)C(C)C)c2n1Cc1ccccc1 12242545 PDRZJLDQBKHAFX-OAQYLSRUSA-N 489.620 4.117 0 50 JIAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(CN4CCCC4)s3)CC2)C1=O 14733275 LITJZVAQIFWLOY-UHFFFAOYSA-N 480.678 4.205 0 50 JIAA C[C@@H](Cc1cccnc1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 14986880 LEWIOHMLCCWUMH-QFIPXVFZSA-N 474.624 4.312 0 50 JIAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N(C)Cc2ccccc2)CC1 20918620 IGVWAVGFQSFTJI-UHFFFAOYSA-N 461.581 4.278 0 50 JIAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@@H]2C(=O)O 225749107 PYIXJCZMRZLAOG-DAVBRLECSA-N 468.575 4.428 0 50 JIAA COc1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)O[C@H]23)cc1 228897361 QGMOSTNSEFFSBF-IWICPCASSA-N 462.498 4.396 0 50 JIAA NS(=O)(=O)c1ccc(CNC(=O)[C@H](Sc2ccc3ccccc3n2)c2ccccc2)cc1 334162667 DVESMFWMAREWTO-HSZRJFAPSA-N 463.584 4.032 0 50 JIAA COc1ccc(CN(C)c2nnc(-c3nnc(O)c4ccccc34)n2C[C@H]2CCCSC2)cc1O 1875322310 OWBOWDYGBNZYIH-QGZVFWFLSA-N 492.605 4.088 0 50 JIAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)c1ccc2c(c1)CC[C@H](N)C(=O)N2 2325853629 XBDXKTDGRKURSH-VGSWGCGISA-N 453.546 4.071 0 50 JIAA COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3n2)cc1Cl 678501 IBXOVHBDSJZKAJ-UHFFFAOYSA-N 497.964 4.227 0 50 JIAA CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 832402 IFSSRKCESIDLQA-UHFFFAOYSA-N 481.574 4.050 0 50 JIAA CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)ccc1OCc1ccccc1F 1141693 WFMXLDBDKIUHSW-MQMKENTISA-N 459.495 4.401 0 50 JIAA COc1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(OC)cc3)c(Cl)c2)cc1 1148055 ORHBTNKTJSAEOP-UHFFFAOYSA-N 470.909 4.392 0 50 JIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 2098192 XYYOFRUWHBYYSX-HZPDHXFCSA-N 453.366 4.077 0 50 JIAA COC(=O)C(C(=O)OC)[C@H](c1ccc(Br)cc1)[C@H](C)C(=O)c1ccc(F)cc1 2853138 KSMDRHDZNOSKLH-SJCJKPOMSA-N 451.288 4.153 0 50 JIAA O=C(Nc1cc(C(=O)NCCCn2cccn2)c2c(c1)ncn2C1CCCC1)c1ccccc1 11783153 BJNBYRXZEOWMRQ-UHFFFAOYSA-N 456.550 4.420 0 50 JIAA Cc1ccc2[nH]c([C@H](C)NC(=O)c3cn(CC(C)C)cc(C(=O)N4CCCCCC4)c3=O)nc2c1 11783857 ZSLZESVMJXXRKG-IBGZPJMESA-N 477.609 4.196 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(C(=O)CC1=CCCCC1)CC2 11967164 OJDLNJAXTYBERP-XMMPIXPASA-N 450.623 4.370 0 50 JIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 12457001 VQLBCHFLMHGNEW-RUZDIDTESA-N 485.584 4.089 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCCC(C)C)cnc21 14530999 WQNODECJPHOPDD-UHFFFAOYSA-N 452.555 4.109 0 50 JIAA O=C(c1nn(Cc2ccncc2)c2c1CN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2)N1CCCC1 14747652 AYTHBMGGBMQLJO-MHZLTWQESA-N 497.643 4.421 0 50 JIAA O=C(c1ccc(Oc2ccccc2)o1)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccncc2)C1 14749371 JTHAGOHRGGXDBI-UHFFFAOYSA-N 497.555 4.146 0 50 JIAA CCOc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1 14886748 KLELLXDVYUSNGO-DEOSSOPVSA-N 478.589 4.224 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(n3c(CC4CCCC4)nc4cccnc43)CC2)cc1OC 15006475 NDOIMODJVIUXGS-UHFFFAOYSA-N 484.622 4.207 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 15320909 WCDYFSCXFWOXKL-XMMPIXPASA-N 491.519 4.252 0 50 JIAA CCOP(=O)(OCC)[C@H](OC(N)=O)c1ccc([C@H](OC(N)=O)P(=O)(OCC)OCC)cc1 16134226 YPUITVXDUCNSDS-IYBDPMFKSA-N 496.390 4.407 0 50 JIAA COc1ccc(CN2CCN(CCOc3ccc(OCc4ccccc4)cc3)CC2)c(OC)c1OC 22942861 AHXLXTFZYIAACV-UHFFFAOYSA-N 492.616 4.488 0 50 JIAA O=C(N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 25783275 AZBCBZPTQNYCPF-SANMLTNESA-N 467.525 4.466 0 50 JIAA COc1ccccc1[C@@H]1CN(CC(=O)NCc2cnc3ccccc3c2)Cc2ccccc2O1 39461304 SYNSRBLRQBLUSC-MHZLTWQESA-N 453.542 4.496 0 50 JIAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC(F)F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229978920 NIFZWSXERABNCS-BHDDXSALSA-N 466.440 4.348 0 50 JIAA CC[C@H](OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)C(=O)c1ccccc1 245227538 IRDFYHRHEDFVMV-WXDXSDFVSA-N 455.510 4.062 0 50 JIAA CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)c1 248007327 AULQQIQSVWWTBQ-JOCHJYFZSA-N 499.658 4.193 0 50 JIAA COc1ccc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc1 253470663 WRPGAQPLYIRYFS-QFIPXVFZSA-N 459.498 4.094 0 50 JIAA COc1ccc(Br)cc1S(=O)(=O)NCc1ncc(C(F)(F)F)cc1Cl 263640106 XWDJZUYCECMIDD-UHFFFAOYSA-N 459.671 4.003 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1 916068492 PRNCUGKDWPLUAZ-UHFFFAOYSA-N 483.949 4.087 0 50 JIAA O=C(c1cc2sc(N3CCCC3)nc2s1)N1CCN(c2nc(C(F)(F)F)cs2)CC1 1875343933 YSJPWYHJUKRAMR-UHFFFAOYSA-N 473.571 4.396 0 50 JIAA CCCCN1CCCC[C@@H]1c1nc(-c2cccc(OCCOC)c2)nn1-c1ccn(CCOC)n1 1875348601 WLLDIBAICAOYQD-HSZRJFAPSA-N 482.629 4.130 0 50 JIAA O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1 2325820350 PVFMREAUCOHMQO-CTYIDZIISA-N 484.792 4.417 0 50 JIAA CC[C@H](O)CCc1cn([C@@H]2CC[C@H](C(=O)N[C@@H](CC)c3ccc(Br)cc3)C2)nn1 2325822427 XEYSZXNADHFQPT-CZGNIMDHSA-N 463.420 4.353 0 50 JIAA Cn1ncc(C(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C2)c1Cc1ccccc1 2325825446 QFFYQDIUZWHWQL-BHIFYINESA-N 466.626 4.414 0 50 JIAA CC(C)(C)[C@H](C(=O)N[C@@H]1COc2ccccc2NC1=O)n1cc(-c2ccc(C(F)(F)F)cc2)nn1 2325851235 STEULRSLKHSGDZ-QUCCMNQESA-N 487.482 4.067 0 50 JIAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc4oc(O)nc4c3)C[C@@H]3CCCC[C@H]32)c1 2325871564 QGQLHHDBWSVGNJ-LAUBAEHRSA-N 451.498 4.138 0 50 JIAA COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc4sc(C)nc4c3)cc2)c1 630858 LJRDBLMYHTUHBW-UHFFFAOYSA-N 467.572 4.344 0 50 JIAA COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1C 1117705 IOAKGGWGTNWKDF-UHFFFAOYSA-N 466.559 4.309 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 1150715 HJAXHWIOOKLRHE-UHFFFAOYSA-N 456.589 4.392 0 50 JIAA CCn1cc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cn1 2794072 UBYWREANOYKDPC-UHFFFAOYSA-N 454.865 4.276 0 50 JIAA Cc1cc(Cl)c(S(=O)(=O)N2CCc3ccccc32)cc1OCC(=O)NC1CCCCC1 2850452 VQHIKBWSDVFZOY-UHFFFAOYSA-N 462.999 4.228 0 50 JIAA CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccc(SC)cc4)CC3)ccc21 8609487 DREKGNQRRADHKT-UHFFFAOYSA-N 485.675 4.143 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3cc4ccccc4o3)CC2)NC(=O)N(CCc2ccccn2)C1=O 12246002 FMCBPHIFCQECCG-HHHXNRCGSA-N 474.561 4.013 0 50 JIAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1C 14881248 GEVAOKLLSFEGEG-DEOSSOPVSA-N 492.616 4.451 0 50 JIAA CCC(CC)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc4c(c3)CCC4)c2C(=O)OC)C1 14990048 QJYMDYIQEGASMZ-UHFFFAOYSA-N 490.647 4.145 0 50 JIAA O=C(COc1ccc(Br)cc1CNCCc1ccccc1)NCc1ccccc1 20500744 QVNGMABYAJCBMB-UHFFFAOYSA-N 453.380 4.477 0 50 JIAA Cc1cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(N2CCCC2)n1 67630027 XFOHZGWPWRDMFS-UHFFFAOYSA-N 468.911 4.412 0 50 JIAA O=C(OCc1ccccc1)[C@H]1[C@@H]2C(=O)N(C(c3ccccc3)c3ccccc3)C[C@@]23C=C[C@H]1O3 226888450 MZUNZSJTBGUKTH-IKOOFXLXSA-N 451.522 4.301 0 50 JIAA COc1cc(OC)cc([C@H](NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c2nccn2C)c1 499722804 ZSXRYJBZGOPNLM-SFHVURJKSA-N 487.438 4.026 0 50 JIAA COc1cc(-c2[nH]c(-c3cc(Br)cn3C)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526409 FNGVQIBSTQMCCV-UHFFFAOYSA-N 472.295 4.193 0 50 JIAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccccc2)n1N 2843119 CXYHNDFTNUOFAI-UHFFFAOYSA-N 476.400 4.188 0 50 JIAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1 2852865 SNXOKLAEIGAAPP-UHFFFAOYSA-N 475.792 4.197 0 50 JIAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 3878008 VXDWKAWBLKKJRZ-HNNXBMFYSA-N 454.807 4.454 0 50 JIAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(OC)c1OC 8868701 JHUDKXBWWXYKPT-UHFFFAOYSA-N 481.589 4.433 0 50 JIAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(C(=O)c2ccc(-c4ccccc4F)cc2)CC3)cc1 11976476 GRSPAILQYVGSFG-UHFFFAOYSA-N 497.574 4.064 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NC[C@@H](C)Oc3cccnc3)c21 12246563 YADSABIWNNYZPX-MRXNPFEDSA-N 475.524 4.413 0 50 JIAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccccn3)CC2)c1 12247396 FFGGDHGBDXSUNS-QHCPKHFHSA-N 465.623 4.322 0 50 JIAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1 12283239 JEHVSWQXFUSSLY-HSZRJFAPSA-N 472.626 4.334 0 50 JIAA Cc1nc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)[C@H]2CCCCNC2=O)cs1 12328059 BYBGSFZWXDOBLA-QFIPXVFZSA-N 469.632 4.446 0 50 JIAA O=C(NCCc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14733377 LQADJLSXNJUDIQ-RRPNLBNLSA-N 497.639 4.317 0 50 JIAA CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](NCc1nc(-c3ccccc3)cs1)CC2 14746236 QJEJSNKRTKYJKR-FQEVSTJZSA-N 457.603 4.062 0 50 JIAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1CC1(c2ccccc2)CCOCC1 15067578 OXKKAJJEHKNKFH-NRFANRHFSA-N 470.997 4.288 0 50 JIAA COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](N2CCN(C3CCCC3)CC2)C4)cc1 22910025 XAUSXGZGYCJKQG-QFIPXVFZSA-N 492.689 4.127 0 50 JIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1 64859546 OCNSAYQJDKJOLH-SMXFJFIRSA-N 467.002 4.062 0 50 JIAA in-vitro Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCCc5ccccc5)CC4)c3CO2)cc1 169758939 HHESYOIGWRFJBL-SANMLTNESA-N 486.616 4.064 0 50 JIAA COC(=O)C[C@H](NC(=O)C[C@@H]1c2ccccc2CCN1C(C)=O)c1cc(Cl)cc(Cl)c1 1875347955 ZLALIOKQRJMEJT-LEWJYISDSA-N 463.361 4.250 0 50 JIAA CC[C@@H](C)NC(=O)[C@@H](c1cc(C)on1)N(Cc1cc(C)ccc1F)C(=O)c1cnn(CC2CC2)c1 2325839568 XRVWYTANFHKHFO-MZNJEOGPSA-N 481.572 4.335 0 50 JIAA COc1ccc([C@@H]2[C@H](C(=O)N=c3ccn(C4CCOCC4)[nH]3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873658 OQNUDGJMPOQAMM-SHQCIBLASA-N 488.588 4.097 0 50 JIAA O=C(O)C[C@H](NC(=O)c1nnn(-c2ccccc2)c1C(F)F)c1ccc(C(F)(F)F)cc1 2325876937 FIMWCYZESYLBAA-AWEZNQCLSA-N 454.355 4.170 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC(C)C)cc2)cc1Br 717921 XGWGIFLNPREJPJ-UHFFFAOYSA-N 451.342 4.150 0 50 JIAA O=C(O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1Cl 1159719 UIUPQQJJEIMJOW-UHFFFAOYSA-N 495.125 4.423 0 50 JIAA COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(I)cc1)C2=O 1188672 DBQPLTLQBJKKNX-UHFFFAOYSA-N 498.276 4.353 0 50 JIAA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 2064795 VXEQDUWQNLBTQW-IBGZPJMESA-N 468.575 4.085 0 50 JIAA Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2877459 IQBMWMLGEFSDDG-UHFFFAOYSA-N 476.904 4.469 0 50 JIAA COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1Cl 8595034 WPHIHLZVWIDLJU-VWLOTQADSA-N 493.972 4.267 0 50 JIAA Cc1ccc(C(=O)N2CCC(Oc3cccc(CN4CCN(c5ccccn5)CC4)c3)CC2)s1 11881264 GNKKXRVBYSXEKH-UHFFFAOYSA-N 476.646 4.457 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC(=O)N(Cc2cccnc2)C1=O 12191300 MSCDTFJYSKQQGS-VAVYLYDRSA-N 485.559 4.480 0 50 JIAA C[C@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 12380911 KUUUTAKSMKZRII-MRXNPFEDSA-N 478.014 4.196 0 50 JIAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3C3CC3)n2)c1 12456887 DRPXFSJWJHEJLK-UHFFFAOYSA-N 498.562 4.317 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14746994 YMIZCXUZFFWBHC-UHFFFAOYSA-N 490.604 4.012 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N(C)Cc2ccsc2)c2c(c1)nc(-c1ccccc1)n2C 14984236 BBEPBJFUKATGGP-UHFFFAOYSA-N 468.604 4.336 0 50 JIAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1=O 14993135 INZHPCBNJSPHET-VWLOTQADSA-N 457.574 4.427 0 50 JIAA CC(C)c1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cnn1-c1nccc(-c2ccco2)n1 15067984 MPDQAGRSSNWGSQ-UHFFFAOYSA-N 460.513 4.147 0 50 JIAA COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)NC(=O)C(c2ccccc2)c2ccccc2)c1 22146793 YSLGKKGMLKLXCH-INIZCTEOSA-N 450.922 4.402 0 50 JIAA COc1cc(OC)c(OC)cc1CN(C)[C@H](c1ccccc1)c1nnnn1-c1ccccc1C 55447631 MKGLHEFJSNUHSC-RUZDIDTESA-N 459.550 4.218 0 50 JIAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 100164765 PQXKDMSYBGKCJA-FYVXYBBASA-N 492.689 4.256 0 50 JIAA CC[C@H](c1nnc(SCC(=O)N2CC[C@@H]3CCCC[C@H]3C2)n1Cc1ccccc1)N(C)C 248129914 QBHDIZKZJZNFKN-FDFHNCONSA-N 455.672 4.470 0 50 JIAA C[C@@H]1CN(C(=O)c2ccc(NC(=O)[C@H]3CCCCN3C(=O)OCc3ccccc3)cc2)C[C@@H](C)O1 917861145 LOBWRUZPKMGULA-YOSAUDMPSA-N 479.577 4.066 0 50 JIAA O=C1CN(C(=O)CCC(=O)N2C[C@H](c3ccccc3)O[C@H](c3ccc(F)cc3)C2)c2ccccc2N1 1875256271 VQFBFSLHXTVHOY-RPBOFIJWSA-N 487.531 4.232 0 50 JIAA COC(=O)[C@@H]1c2ccccc2C2(CC2)CN1C(=O)[C@H]1C[C@@]12CCc1cc(Br)ccc12 1875347267 SILXASOLXBSOAX-TYBLODHISA-N 466.375 4.441 0 50 JIAA C[C@@H](C(=O)N1CC[C@H](N(C)C(=O)c2ccc(F)c(CO)c2)C1)c1c(Cl)cccc1Cl 2325827762 PRWRFHYTGQPVSU-CJNGLKHVSA-N 453.341 4.101 0 50 JIAA Cc1csc(C(=O)N2C[C@@H]3CC(NC(=O)c4sc5nccn5c4C)C[C@H]3C2)c1Br 2325875927 GCQCVPVJKFMBHH-STQMWFEESA-N 493.452 4.117 0 50 JIAA COc1cc(NC(=O)c2ccccc2I)ccc1NC(=O)c1ccco1 677701 PSELNZSCCMWAEW-UHFFFAOYSA-N 462.243 4.397 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC 1050710 YFCFUGLRPGBUJB-UHFFFAOYSA-N 454.548 4.398 0 50 JIAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccccc4Cl)c(N)c23)CO1 2236746 IBNFKNAVQJRVHT-UHFFFAOYSA-N 472.998 4.472 0 50 JIAA Cc1ccccc1CSCCNC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 2813911 ZGOSIRJHVFFDEM-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA CCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)OC)cc1)N(C(C)=O)c1ccccc1-2 2821989 LAXBFHKUSNVCTL-OAQYLSRUSA-N 450.520 4.271 0 50 JIAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3cccc(Cl)c3)cc2c(OC)c1OC 11783297 YRNIGKNNHPMHLO-LJQANCHMSA-N 471.985 4.165 0 50 JIAA Cc1ncsc1CCC(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 12152953 XCXYHNONWDOJJS-UHFFFAOYSA-N 492.645 4.244 0 50 JIAA CC1(C)C[C@H](NC(=O)c2ccc(-c3cc4ccccc4s3)nc2N2CCOCC2)CCO1 14882049 CPNNLFPTURKGIB-GOSISDBHSA-N 451.592 4.487 0 50 JIAA C[C@H](NC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)[nH]c1=O)c1cccc2ccccc12 23359177 NLPVMQLLZXKADF-QFIPXVFZSA-N 480.612 4.337 0 50 JIAA O=C(c1ccccn1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55036859 AQKNKDPDKJXNIW-XMMPIXPASA-N 488.607 4.474 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC([C@@H](O)c2cccnc2)CC1 104457299 QLWHVNYQJZDFPT-XRKRLSELSA-N 471.601 4.380 0 50 JIAA O=C(Cn1cnc2sccc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229434504 ANYJZCLNZUHBBB-JBSLZBDQSA-N 460.515 4.467 0 50 JIAA CCOC(=O)C[C@H](NC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)F)c1ccccc1Cl 245237235 YETSFNAMGSRZAE-VBQJREDUSA-N 463.880 4.362 0 50 JIAA Cc1cc(=O)c(O)c(-c2nc(-c3c(SCC(=O)O)nc4sccn34)[nH]c2-c2ccccc2)o1 1776111899 WJNNLLBCHNELLY-UHFFFAOYSA-N 480.527 4.264 0 50 JIAA Cn1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(-c2coc3ccccc23)n1 1875254298 KNGUSJVQKNAZRI-UHFFFAOYSA-N 472.501 4.053 0 50 JIAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@H](C)c3nnc4ccccn34)cc2Cl)n1 1875257188 JOFNFRLDAFJKGX-HZPDHXFCSA-N 480.960 4.278 0 50 JIAA O=C(NC[C@@H](O)c1cc(Cl)c2c(c1)OCCO2)c1ccc(Oc2ccc(Cl)cn2)cc1 1875361093 PIFMGXPLBYZVDM-GOSISDBHSA-N 461.301 4.415 0 50 JIAA CCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1C 936969 ZKCKUVKJNYHNKI-UHFFFAOYSA-N 473.860 4.254 0 50 JIAA CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 1130953 MUGSBVJIRCKRER-GOSISDBHSA-N 454.548 4.142 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c(C)c1 1133238 UAGXDZDUXBBYML-UHFFFAOYSA-N 490.069 4.015 0 50 JIAA COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1 1806410 OWWQSJJTWQOENK-KQWNVCNZSA-N 477.549 4.227 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ccccc1 2815266 PBLZYALQKZYAGZ-UHFFFAOYSA-N 461.008 4.444 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 2990724 YESBADVCTHPSPU-UHFFFAOYSA-N 464.653 4.237 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1cnn(-c3ccccc3)c1)CC2 11787963 ZJBAIAPEGOGKCR-HHHXNRCGSA-N 484.644 4.339 0 50 JIAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OC)c(OC)c2Cl)CC1 12206318 BSMOYWRWAYSURY-QFIPXVFZSA-N 493.019 4.424 0 50 JIAA COCc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]32)o1 12212541 IDBNFEFKTWHUSG-APWZRJJASA-N 450.457 4.212 0 50 JIAA O=C1c2cccc(N3CCN([C@H]4CCc5ccccc5C4)CC3)c2C(=O)N1CCc1ccccc1F 12242797 DDPLZJSCZLBPGG-DEOSSOPVSA-N 483.587 4.344 0 50 JIAA COc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4OC)c3=O)c(C)o2)cc1 12446462 GAKDUSZFVDFOMX-UHFFFAOYSA-N 498.539 4.193 0 50 JIAA O=C(c1cn2ccccc2n1)N1CCc2c(cc(-c3ccccc3Cl)c(=O)n2Cc2ccncc2)C1 14539011 LGUGWRLIWNHGCB-UHFFFAOYSA-N 495.970 4.458 0 50 JIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCSCC3)cc12 14748732 JLTANLWRDFIRGY-QAPCUYQASA-N 474.627 4.294 0 50 JIAA CCOC(=O)[C@H]1CCCCN1C(=O)c1cc(-c2cccc3ccsc23)cc(-n2cnnn2)c1 14991230 BDDUYYXAYFNLQG-OAQYLSRUSA-N 461.547 4.102 0 50 JIAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc(SC)cc1)CC2 14993207 WNNDPWMPLHQYKR-UHFFFAOYSA-N 470.616 4.056 0 50 JIAA CC(=O)Nc1cc(CNCc2ccc(-c3ccccc3C)cc2)cc(C(=O)N2CCN(C)CC2)c1 15066923 KCCNJCOSCZNIFT-UHFFFAOYSA-N 470.617 4.298 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)Nc2ccc(C)cc2)cc1 15722588 BWDXFLLXYHJYQX-HYARGMPZSA-N 476.529 4.439 0 50 JIAA COc1cc(CN2CCc3c(cnc(C)c3CNC(=O)CSc3ccccc3)C2)cc2c1OCO2 19229410 WXDUDDVOFROOLL-UHFFFAOYSA-N 491.613 4.094 0 50 JIAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccs2)CC1 20295448 WZMLVUJSDWMLEH-XUZZJYLKSA-N 495.689 4.102 0 50 JIAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 101881641 LQOBPOHJSCCTMD-VUEDXXQZSA-N 452.304 4.022 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 245255236 GHNGAUZSLLTQRK-GYKHTSFTSA-N 497.982 4.366 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 833373 BUBDLAYLNUBYEF-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836789 JQOPOTAAZBPDEY-AWEZNQCLSA-N 453.178 4.458 0 50 JIAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 955084 RYZUHIUPEGBTTE-UHFFFAOYSA-N 469.382 4.097 0 50 JIAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1O 1008292 NTINKWANSBMGOO-SXGWCWSVSA-N 477.336 4.147 0 50 JIAA CCOC(=O)c1sc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C(=O)OCC)c1C 1066229 KKTVUGLOSIUWHL-UHFFFAOYSA-N 463.405 4.227 0 50 JIAA COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2542251 SIWNYTRIPRKPMG-DNQXCXABSA-N 454.461 4.417 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 2980348 GAWOPCHOANIZKG-UHFFFAOYSA-N 480.961 4.174 0 50 JIAA Cc1cccc(N2CCN(CCCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)C[C@@H]2C)c1 8594198 GYCGXKPXQXKBQG-SFHVURJKSA-N 485.991 4.092 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3ccccc3C(C)=O)CC2)NC(=O)N(CCc2cccs2)C1=O 11815833 DHGBECGPSNJFQI-SANMLTNESA-N 481.618 4.136 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 11973095 CLPNWRZWBGXWEA-VWLOTQADSA-N 474.634 4.020 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3cccs3)CC2)[C@H]1OCc1ccncc1 12152348 DWMSCDNPWKZXCR-UQPHIZQPSA-N 487.625 4.493 0 50 JIAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)Cc2cscn2)CC1 14879298 ALZYZKLEMYZJAC-QHCPKHFHSA-N 469.582 4.348 0 50 JIAA COc1ccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCN(C)C4)n3)s2)c(OC)c1OC 14970650 FKRNANDFBPIAPC-KRWDZBQOSA-N 471.627 4.295 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-c3ccc(F)cc3)c2)CN1Cc1ccc(OC)cc1OC 15000870 BFRSQERVJDIHQE-NOZRDPDXSA-N 492.547 4.056 0 50 JIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1ccccc1Cl 16213363 GQTKNLBFQFFSHI-ZSOIEALJSA-N 467.728 4.469 0 50 JIAA CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 30691763 KPBZROQVTHLCDU-GOSISDBHSA-N 456.322 4.245 0 50 JIAA biogenic,fda O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)ccc21 115620076 JBQSRNRLHMQFPR-QPPBQGQZSA-N 470.573 4.479 0 50 JIAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(-c3cn4c(n3)CCCC4)c2)C1=O 917497597 SPYQRUOTLHORLF-LJAQVGFWSA-N 493.567 4.445 0 50 JIAA O=C(O)Cc1ccc(CN2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857702109 AGDYCGWPIWMNDJ-RUZDIDTESA-N 464.606 4.302 0 50 JIAA CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)c1cccc(-c2cnnc(=N)[nH]2)c1 1875351155 MQIBFKJIMBQEJF-UHFFFAOYSA-N 467.558 4.138 0 50 JIAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12 1022404 AEQAXPMRTQJDQT-UDXLVXBTSA-N 453.538 4.473 0 50 JIAA CCOC(=O)C1=C(CSc2nc3cc(C)ccc3[nH]2)NC(=O)N[C@@H]1c1cc(C)ccc1C 1068923 OZNXNKPVOUMPIW-OAQYLSRUSA-N 450.564 4.452 0 50 JIAA COC(=O)CSc1ccc([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 2873005 HPMHPBZTVQTUTF-MRXNPFEDSA-N 468.811 4.342 0 50 JIAA Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)s1 2999783 TUYXPIRYBZHIFK-UHFFFAOYSA-N 462.984 4.040 0 50 JIAA Cc1ccc(N(Cc2ccc(C(=O)NCCSc3ccccn3)cc2)S(C)(=O)=O)cc1C 6348645 PXCDJKQKYFMLPW-UHFFFAOYSA-N 469.632 4.187 0 50 JIAA C[C@]1(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)N(Cc2ccsc2)C1=O 12156437 IUADPJPZEZVVAQ-PSEWHUDHSA-N 455.624 4.014 0 50 JIAA COc1ccc(S(=O)(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)cc1OC 12198436 RRTOFKGUZFGHMG-GOSISDBHSA-N 490.647 4.143 0 50 JIAA Cc1cc(=O)c(C(=O)N(C)Cc2cccs2)c(CCc2ccccc2)n1C[C@H]1CCCO1 14988956 LLLMVBIRIRFHLV-OAQYLSRUSA-N 450.604 4.455 0 50 JIAA COc1ccccc1OCC(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14993594 GWUSZRGWDSUVPB-QGZVFWFLSA-N 455.507 4.264 0 50 JIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N(C)C)C(=O)c1cc(OC)cc(OC)c1 19798617 VRAKIKHUSGPVQI-UHFFFAOYSA-N 457.958 4.260 0 50 JIAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 20168178 NJWDDNUUEVHNCQ-GJZGRUSLSA-N 461.536 4.439 0 50 JIAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 25761444 RLQHDWBDXPDYIL-OAHLLOKOSA-N 450.750 4.247 0 50 JIAA Cc1ccc(Nc2ccc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nn2)nc1 91402384 USRJGUKSZKNQJF-UHFFFAOYSA-N 464.573 4.404 0 50 JIAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)cc1 169758650 FUWJRLFOODOIBD-DEOSSOPVSA-N 493.007 4.285 0 50 JIAA CCCCCCNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 248244414 GGSSOHAHFTZPNA-OCDQVXHZSA-N 462.631 4.077 0 50 JIAA biogenic COC(=O)C[C@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 253412919 SLROXFSVPDISQD-FQEVSTJZSA-N 456.498 4.454 0 50 JIAA biogenic Cc1ccc2nc([C@H]3CCCN(C(=O)c4ccc(NC5=NS(=O)(=O)c6ccccc65)cc4)C3)[nH]c2c1 727488089 HZLHXUBLYUJNRS-IBGZPJMESA-N 499.596 4.452 0 50 JIAA O=C(Nc1ccc(Br)cc1Br)[C@@H]1CCN(C(=O)c2ccccc2)C1 1350009850 YTRSVWOJBHXPOE-CYBMUJFWSA-N 452.146 4.312 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3n2)cc1 674155 ORVMULFJZNFFGK-UHFFFAOYSA-N 478.862 4.049 0 50 JIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 836951 SYNNAPWUJJYABM-QGZVFWFLSA-N 492.812 4.125 0 50 JIAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCCCC2)c2cc(Cl)ccc2Cl)cc1 863045 VIUBVIHAKUQVQY-SFHVURJKSA-N 457.423 4.344 0 50 JIAA CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)ccc1OC(C)=O 1108434 YYRBAEUBSFLDSP-MWTRTKDXSA-N 494.569 4.403 0 50 JIAA CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)ccc1OC(C)=O 1108435 YYRBAEUBSFLDSP-WAIKUNEKSA-N 494.569 4.403 0 50 JIAA COc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCC(C)CC3)c2)cc1 1135953 WCYNOKWTQAQQQF-UHFFFAOYSA-N 467.385 4.131 0 50 JIAA Cc1ccc(Cn2cc(-n3c(S)nnc3[C@H](C)Cn3nc(C(F)(F)F)cc3C)cn2)cc1 2808733 TXXPINKVWVZBSJ-CQSZACIVSA-N 461.517 4.437 0 50 JIAA Cc1cc(Cl)ccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1 6348673 CAULAXHUQNPAPS-UHFFFAOYSA-N 476.023 4.147 0 50 JIAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3cccc(Cl)c3)cc2c(OC)c1OC 11783298 YRNIGKNNHPMHLO-IBGZPJMESA-N 471.985 4.165 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3csc(C)n3)CCC(=O)N2)c2ccccc12 11966073 UEEOEOXLZMTXFO-RUZDIDTESA-N 451.592 4.243 0 50 JIAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)COc2ccccc2OC)CC1 12205220 RTHVCJCNLBLAKA-QFIPXVFZSA-N 474.548 4.071 0 50 JIAA CCCNc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14743862 NDDNOMPDQATRIT-LJQANCHMSA-N 464.566 4.253 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)NCc2cn3ccsc3n2)C1 19641888 ZCYXSFPHIIDNFW-MRXNPFEDSA-N 495.630 4.229 0 50 JIAA CCCCCC(=O)N[C@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl 19800015 HOTMKMDWMQOGSX-OAHLLOKOSA-N 456.823 4.383 0 50 JIAA O=C(O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169619907 NVFWZESBBLXBLJ-FJQSAIAWSA-N 489.953 4.336 0 50 JIAA O=C(Cc1ccc(Br)cc1)N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169754045 URAJBFOCILOKPL-GOSISDBHSA-N 459.775 4.430 0 50 JIAA Cc1ccc(Cl)cc1C(=O)N1CCN([C@H](C(=O)NCc2ccccc2)c2ccccc2)CC1 225501404 AUHRAFMIFDJJJK-VWLOTQADSA-N 461.993 4.464 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H]2c2nnc3ccccn23)c2ccccc21 263587709 KIJCPWIETCURKI-RBBKRZOGSA-N 488.592 4.021 0 50 JIAA O=c1c2sccc2n(Cc2ccccc2F)c(=O)n1C[C@H]1CC[C@H](C(=O)N2CCCCC2)CC1 1775953563 ZAOBCSVTFGFFJM-WGSAOQKQSA-N 483.609 4.231 0 50 JIAA C[C@H](NC(=O)[C@](C)(O)CNCC1CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1875325926 GDTXDZLJRJRCBC-HFJWLAOPSA-N 455.574 4.176 0 50 JIAA CN(CCCOc1ccccc1)S(=O)(=O)c1ccc(NC[C@@H]2CC=CCO2)cc1Cl 1875343181 STVZEFSQWXIGKM-FQEVSTJZSA-N 450.988 4.187 0 50 JIAA O=C(N[C@H]1CCCN(c2nnnn2Cc2ccc(Oc3cccc(F)c3)cc2)C1)c1ccccc1 2325852340 AJIAEOBVIRPHIV-QFIPXVFZSA-N 472.524 4.052 0 50 JIAA C[C@@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 622705 BKLPDZSVXFNRCK-NSHDSACASA-N 456.321 4.196 0 50 JIAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 1113530 PSPNBKHDEFVQJE-UHFFFAOYSA-N 464.978 4.461 0 50 JIAA CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 1144415 TWBDZYFOAQGAIW-UHFFFAOYSA-N 452.576 4.396 0 50 JIAA CCN(CC)CCC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2 1793693 DOXLERIYHMSOMJ-UHFFFAOYSA-N 450.627 4.462 0 50 JIAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 6142716 ROLKBPUHTXVLPA-SFHVURJKSA-N 474.542 4.350 0 50 JIAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 11783639 HFBHKGFJTWIUGO-MUUNZHRXSA-N 494.611 4.196 0 50 JIAA CCOc1ccc2nc(N3CCCN(Cc4cc(OC)c(OC)cc4OC)CC3)nc(C)c2c1 11789210 GOOXVVNVVAFCET-UHFFFAOYSA-N 466.582 4.075 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c1 12213716 HJSZGENIXAJJSF-NDEPHWFRSA-N 476.621 4.478 0 50 JIAA Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)n2C)c(C)c1 13879431 IZKSROKRSOVYBM-CQSZACIVSA-N 499.662 4.027 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCc3ccccc3)cnc2n1C[C@H]1CCCO1 14540489 XBKDWPFZYRYABK-DYESRHJHSA-N 464.566 4.394 0 50 JIAA COc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C2CC2)CC1 14982456 PSRJDGLDBLQVEX-UHFFFAOYSA-N 498.562 4.317 0 50 JIAA C[C@H](NC(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)[nH]c1=O)c1cccc2ccccc12 19739708 SOCGDDGRGBSSEF-FQEVSTJZSA-N 484.575 4.480 0 50 JIAA CCOc1cc(CN2C[C@H](NC(=O)c3ccc(-c4cccc(F)c4)cc3)C[C@H]2C(=O)OC)ccc1O 55042356 UIIDFIXOORVDOQ-RPWUZVMVSA-N 492.547 4.143 0 50 JIAA C[C@@H](Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2)N1C(=O)c2ccccc2C1=O 71770424 JSSQMVHQEZTSNC-INIZCTEOSA-N 481.943 4.499 0 50 JIAA O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(Br)cc1 239025548 BTKLHWPSSHSLDV-HXIANDDZSA-N 464.315 4.226 0 50 JIAA CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 252444136 AXEANCAHYITWPK-SZNDQCEHSA-N 455.386 4.102 0 50 JIAA COc1ccc(OC)c(CC(=O)NCc2nc(-c3ccccc3NC(=O)C3CCC3)oc2C)c1 299768188 GZDDSWSZDBORHX-UHFFFAOYSA-N 463.534 4.265 0 50 JIAA CCOC(=O)[C@@H]1CCCN(Cc2nc(N(C)Cc3ccc(OC)c(OC)c3)c3ccccc3n2)C1 299773470 CBNCKPAPPPMBFJ-HXUWFJFHSA-N 478.593 4.059 0 50 JIAA COCCn1ccc2c(OCC(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)cccc21 1775968416 FQDXKMXRTYHKME-XMMPIXPASA-N 497.595 4.223 0 50 JIAA Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)C(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21 1875352663 OSZWMAJQDRRQHG-DCEDVJGZSA-N 468.532 4.471 0 50 JIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 998731 MOOHBXGNGKZYNH-UHFFFAOYSA-N 468.483 4.136 0 50 JIAA COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc(I)c1OC 1192906 GIVNFTLWCAXHAU-ZSOIEALJSA-N 469.662 4.306 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 2981927 CBKCAUFXULWSHJ-UHFFFAOYSA-N 452.576 4.330 0 50 JIAA Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 2989512 NQCWTSMWTHIOSR-UHFFFAOYSA-N 458.605 4.141 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cccc(Br)c2)cc1 2994684 HDJMOUJCGVUNAF-UHFFFAOYSA-N 465.413 4.211 0 50 JIAA Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)NCCCN1CCN(c2ccccc2F)CC1 8610603 SEPNXIPXTZMOGZ-UHFFFAOYSA-N 486.595 4.053 0 50 JIAA COc1cccc([C@@]2(CC(=O)N3CC[C@H](c4ccccc4F)C3)CC(=O)N(C3CCCC3)C2=O)c1 11812950 PJPXPEDEAUBUAB-HMILPKGGSA-N 478.564 4.180 0 50 JIAA O=C(NCCOc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1)c1[nH]nc2c1CCCC2 11970713 LASOBQSEFRRCFB-RUZDIDTESA-N 459.594 4.220 0 50 JIAA CC(=O)Nc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)cc2ncn(CCc3ccccn3)c12 12243210 HSQZNDGELAZZDK-JOCHJYFZSA-N 495.583 4.368 0 50 JIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3c(C)nn(C)c3Cl)CC2)n(C)n1 12244087 LRMGKJYUESHAKE-HSZRJFAPSA-N 483.060 4.019 0 50 JIAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)Cn2cnc3ccccc3c2=O)C1 12590742 JQGSSHQAJJYIKL-HSZRJFAPSA-N 451.526 4.185 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCCc3ccccc3C(F)(F)F)CCC(=O)N2)cc1OC 14954619 MSXKAEOMBJXDGT-DEOSSOPVSA-N 478.511 4.053 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3cccnc3)CC2)N(C)C(=O)c2ccco2)c1 14999387 MRIFZCYIGBCPHF-CFQHJMILSA-N 473.573 4.319 0 50 JIAA COc1ccccc1C(=O)NCc1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 19839898 FOKYFTDRVNSKGY-UHFFFAOYSA-N 496.615 4.043 0 50 JIAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1cccc(-n2nc(C)cc2C)c1 39399655 XPCWMHBBSNSEMX-UHFFFAOYSA-N 487.604 4.401 0 50 JIAA O=C1C[C@H](c2ccccc2)CN1CC(=O)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21 43629892 QIUUEZLNBVFMGU-GTGLWGABSA-N 457.618 4.029 0 50 JIAA CC[C@H](C)n1c(O)c([C@@H](c2ccccn2)c2c(O)n([C@H](C)CC)c(=S)[nH]c2=O)c(O)nc1=S 137521254 OOLNOZIRIVOTCQ-IMRBUKKESA-N 489.623 4.466 0 50 JIAA CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)cc1 169758412 ZMMGFJFGVASWGK-GOSISDBHSA-N 468.311 4.428 0 50 JIAA O=C(NCc1ccccc1)C1=CC2=NC(=S)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C=C1 211617654 LZLMIOJNWWPRIZ-SFHVURJKSA-N 455.461 4.207 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](CCSC)c2nc(C)no2)cc1 824896266 PDNIIJDHGZETPK-GOSISDBHSA-N 483.546 4.215 0 50 JIAA Cc1sc(NC(=O)[C@H](C)S(=O)(=O)c2ccc(F)cc2)nc1-c1ccc2c(c1)CCCO2 1875354203 CVZYNEORHVICNF-AWEZNQCLSA-N 460.552 4.384 0 50 JIAA CCCc1noc2nc(C)cc(C(=O)N(C)CCN(C)C(=O)c3cc(C)nc4onc(CCC)c34)c12 2325722631 UAHWYLKDZABRSR-UHFFFAOYSA-N 492.580 4.125 0 50 JIAA C[C@@H](Sc1nc(CC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(N)=O 2325852682 OGZWHEMXMNLQMN-LLVKDONJSA-N 466.510 4.371 0 50 JIAA Cc1cc(Cl)ccc1OCC(=O)NS(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1 2325866161 BVGROCZHPGGVSC-UHFFFAOYSA-N 457.360 4.309 0 50 JIAA O=C1C=CC(=O)N1c1ccc(Oc2cccc(Oc3ccc(N4C(=O)C=CC4=O)cc3)c2)cc1 799215 UGJHILWNNSROJV-UHFFFAOYSA-N 452.422 4.130 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1110757 ZBPAHTBZNSYITR-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Br)cc1 1139953 BYGNTLJOGAUHBW-UHFFFAOYSA-N 467.385 4.078 0 50 JIAA O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)c1)c1ccccc1 1152489 YJFZJFAFADYJNX-UHFFFAOYSA-N 470.572 4.394 0 50 JIAA COc1ccccc1NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1161384 ZIIFOYBGZJBIKK-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Br)cc1 1176904 CEMCDBCTKJKVPD-UHFFFAOYSA-N 454.777 4.066 0 50 JIAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC)cc2)c1 2873830 MPXZHLOYCRPSOX-UHFFFAOYSA-N 458.561 4.479 0 50 JIAA CCOC(=O)c1c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 2884979 BHTVKIJNTSTGGN-UHFFFAOYSA-N 488.990 4.001 0 50 JIAA CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1 8590406 TUAANYZLRXGMBR-UHFFFAOYSA-N 451.910 4.245 0 50 JIAA COC(=O)c1cc(CNC(=O)Cn2cnc3ccccc32)cc(NC(=O)c2ccccc2Cl)c1 11783414 PUKFGKOCKGMRLT-UHFFFAOYSA-N 476.920 4.045 0 50 JIAA Cc1nn(C)cc1CN1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 12331881 YCXGHTHWKHDUMP-HSZRJFAPSA-N 466.655 4.019 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1 14543498 KBNUKZOZEQAHCN-OAQYLSRUSA-N 462.550 4.148 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(NC(=O)c4ccoc4)c(C(=O)OC)sc3n2)C1 14993643 MBTMHTWFKXMQLO-MRXNPFEDSA-N 498.605 4.009 0 50 JIAA O=C(/C=C/c1cccs1)N1CCC[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 15063342 LJVUMWFSWGRVKN-ABSORMQESA-N 451.636 4.125 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 15919271 QLTZJXJFROXFTE-UHFFFAOYSA-N 492.594 4.062 0 50 JIAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)c1 169758450 NUOXEZMDBKRDLD-QGZVFWFLSA-N 459.384 4.174 0 50 JIAA O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758749 CXNULBQDHYMENJ-JOCHJYFZSA-N 464.953 4.299 0 50 JIAA COc1ccc([C@@H]2[C@@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CN[C@@H](C)c2cccs2)cc1 229495290 NHVDFVQMDKPIRJ-HKFLSJHISA-N 474.586 4.237 0 50 JIAA COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1 239403316 RTAYHEOJOMBNTA-MISYRCLQSA-N 470.957 4.021 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCn2ccc3ccccc32)c2cc3c(cc2O)OCO3)cc1 824655179 WOKJUJDRYCGYQK-OAQYLSRUSA-N 458.514 4.423 0 50 JIAA biogenic COc1ccc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)C(C)C)cc1OC 1776111520 CMELMPVVSOYOIV-JOCHJYFZSA-N 475.607 4.339 0 50 JIAA C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C/C=C/CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1 2325703302 REMUTHNIJAOVCG-ONWRLUPVSA-N 456.598 4.090 0 50 JIAA Cc1cc(C(F)F)n2nc(C(=O)Nc3c(F)cc(Br)cc3Br)nc2n1 648951 BKJMYCGWCPWGLO-UHFFFAOYSA-N 479.054 4.287 0 50 JIAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 656566 YSIYSNPAVLWSHM-UHFFFAOYSA-N 478.448 4.268 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2CC)sc2c1CCCC2 2179291 LENLWPNCWHBJJQ-UHFFFAOYSA-N 460.581 4.406 0 50 JIAA Cc1ccnn1CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2794210 WWSNEIZRNBXIBI-UHFFFAOYSA-N 468.892 4.455 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1 2871518 VSMWQENTMWTEEM-UHFFFAOYSA-N 477.034 4.245 0 50 JIAA CCc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 2886641 NLZBVILEMOFEGE-UHFFFAOYSA-N 452.576 4.078 0 50 JIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(NC(C)=O)cc2)C(Cl)(Cl)Cl)c1 3051638 GTBYFGZRFQORSG-KRWDZBQOSA-N 489.812 4.066 0 50 JIAA COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 8589953 WENNWOWWDKBVAO-HSZRJFAPSA-N 468.517 4.285 0 50 JIAA Cn1c(=O)c2c(-c3cccc(Br)c3)n(CCc3c[nH]c4ccccc34)cc2n(C)c1=O 9575245 IHGVMCPMGBIRLW-UHFFFAOYSA-N 477.362 4.192 0 50 JIAA COc1cccc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4cscn4)c3)CC2)c1OC 11838776 QLPKGLOTDFUWDY-UHFFFAOYSA-N 481.618 4.476 0 50 JIAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)N1 11911927 OSYXPFMVYFSMNE-HHHXNRCGSA-N 475.568 4.029 0 50 JIAA C[C@H]1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12217332 IFBPYVANGGVFOY-NRFANRHFSA-N 478.637 4.343 0 50 JIAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 16700117 SKJZNEHRUOXTDP-BTZCDPCDSA-N 496.654 4.429 0 50 JIAA CCCCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(CCC)cc3)CC2)cc1 20562574 TVIQMDHGXSZLKJ-UHFFFAOYSA-N 478.680 4.067 0 50 JIAA Cc1ccc(C2=CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 758706597 JGMMVOKMVKKUCJ-MUUNZHRXSA-N 453.542 4.231 0 50 JIAA COCCCc1cn(Cc2nn3c(c2C(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)CCC3)nn1 1875346561 HKLHZQBNFHTHDC-QHCPKHFHSA-N 497.043 4.459 0 50 JIAA O=C1[C@@H](n2nnnc2N2CCC[C@@H](CCCc3ccccc3)C2)CCN1Cc1ccc(F)cc1 2325842004 LTBBXSSDYGTPQM-QPPBQGQZSA-N 462.573 4.025 0 50 JIAA O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 2325853596 VZLRBQKZSKBUKZ-DEOSSOPVSA-N 492.528 4.205 0 50 JIAA COc1ccc(CNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 840238 OPWLFOIZEHEAQX-UHFFFAOYSA-N 452.576 4.208 0 50 JIAA COC(=O)c1ccc(N[C@@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 1187812 GQWDCMHFOJNYSY-SFHVURJKSA-N 461.729 4.029 0 50 JIAA O=C1C2=C(c3cc(OCc4ccccc4)ccc3O)CCCN2C(=O)CN1Cc1ccccc1 1423202 RWOAOAHBNWXOHX-UHFFFAOYSA-N 454.526 4.347 0 50 JIAA Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1 2510485 SIDWRDKQEMRPIS-UHFFFAOYSA-N 469.574 4.408 0 50 JIAA Clc1ccccc1Cn1ccc(Nc2nnc(Cn3cc(Br)cn3)s2)n1 2731252 UZRHXORAYNPQFA-UHFFFAOYSA-N 450.753 4.187 0 50 JIAA Cc1cc(C)c2nc3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n3c2c1 2915566 NFSJQZWWGVDYFJ-AUWJEWJLSA-N 480.181 4.304 0 50 JIAA COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 6088725 LWUWUBBAEPLFDF-UHFFFAOYSA-N 471.487 4.199 0 50 JIAA biogenic,in-vitro COC(=O)c1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc(C(=O)OC)c1 9216077 BDEMXALSXUZGPS-UHFFFAOYSA-N 457.438 4.286 0 50 JIAA CCCn1nc(C)c2c(-c3nnc(S)n3Cc3ccccc3)cc(-c3cnn(C)c3C)nc21 13960953 DUUHWLLWEPRCDH-UHFFFAOYSA-N 458.595 4.454 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1cccc(C)c1C)CC2 14879476 WUGMNEZJEMYQND-FTJBHMTQSA-N 469.585 4.372 0 50 JIAA COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)[C@@H]1CCCO1 14992477 CWMDTCVMPVIGIW-IBGZPJMESA-N 454.548 4.236 0 50 JIAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOc1ccc(Br)cc1 15800338 USZLJUWOVLKBIE-PDGQHHTCSA-N 463.353 4.444 0 50 JIAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccs2)CC1 20295453 WZMLVUJSDWMLEH-QPPBQGQZSA-N 495.689 4.102 0 50 JIAA COc1ccc(-c2n[nH]cc2C(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c(OC)c1 1775968505 MICPITWOVLSANW-UAPYVXQJSA-N 474.561 4.039 0 50 JIAA CCOC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1NC(=S)NC(=O)OCC 2325898518 IVUDRHFHIOMNPU-UHFFFAOYSA-N 462.553 4.365 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3SC)cc2)cc1 1063558 ZSKHQHZINDRFNH-UHFFFAOYSA-N 458.561 4.235 0 50 JIAA CCN(CC)C(=O)CN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c2ccccc21 2190895 VXTSETFOPJGAAP-HHHXNRCGSA-N 488.975 4.480 0 50 JIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc2c(c1)OCCO2 8904603 JLOANGZQIMTJGR-UHFFFAOYSA-N 477.948 4.326 0 50 JIAA CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cc1)Cc1cnn(C)c1 12244278 KGXIFVUUPNMSNS-DHZHZOJOSA-N 462.569 4.274 0 50 JIAA CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 12629179 VOSLXWDHSZRDPP-QFUCXCTJSA-N 457.644 4.212 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(N[C@@H](C)CC(C)(C)OC)cnc21 14743153 GPCLPBRBXSBHGG-INIZCTEOSA-N 462.591 4.069 0 50 JIAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14744423 TUWUTXKGERNUOV-UHFFFAOYSA-N 496.611 4.098 0 50 JIAA O=C(c1ccc(N2CCC(NCCCc3cccnc3)CC2)cc1)N1CCc2ccccc2C1 14973468 WVNVNUAEPRKZIQ-UHFFFAOYSA-N 454.618 4.471 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NCc1cc(F)ccc1F)CC3 14998337 DKOSCAMAUXDPDS-GOSISDBHSA-N 452.530 4.021 0 50 JIAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16699854 ILHXSYTUJCUEOJ-JDCXBEBJSA-N 496.654 4.427 0 50 JIAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1cc3ccccc3o1)CC2 20774412 TUZZUJXTZFMOED-UHFFFAOYSA-N 476.504 4.158 0 50 JIAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl 96299675 BTUOPULVRLMQFF-XMMPIXPASA-N 459.977 4.379 0 50 JIAA COc1cc(OC)c([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1OC 253411731 PACQPCCCRLBLCL-XMMPIXPASA-N 475.545 4.448 0 50 JIAA biogenic COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414561 XDMCQFIPNXMKSN-HXUWFJFHSA-N 474.513 4.010 0 50 JIAA COc1ccc(C(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)cc1-n1nc(C)cc1C 1775942438 NBERGVWZMRCKOW-JKIUYZKVSA-N 472.589 4.442 0 50 JIAA Cc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC(C)C)c(C)c1 1875346089 SCCKPYULRUAJBV-UHFFFAOYSA-N 493.673 4.452 0 50 JIAA COC(=O)C[C@@H]1CN(C(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c2ccc(Br)cc21 2325819741 OOPPCQKGLAVIAG-NXHRZFHOSA-N 485.378 4.052 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)sc2c1CCC2 1452066 BHDMHIKDUFEHFC-UHFFFAOYSA-N 476.620 4.231 0 50 JIAA Cc1c(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c(=O)n(-c2ccccc2)n1C 2479056 FEINOALQEVXBDT-UHFFFAOYSA-N 450.498 4.226 0 50 JIAA O=c1nc2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2nc1-c1ccccc1 2828799 LWKLOQYWEPFPMY-WQRHYEAKSA-N 468.321 4.293 0 50 JIAA O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 8637001 WYJHVGQSBDKKGR-JGTYQCAFSA-N 470.575 4.109 0 50 JIAA COc1cc(C[C@]2(CCC(=O)N[C@@H](c3ccncc3)c3ccc(C)cc3)CCC(=O)N2)ccc1F 11791374 RMWTZWGDKHSFPH-IZLXSDGUSA-N 475.564 4.415 0 50 JIAA CC[C@@]1(C2CCN(Cc3cnc(-c4ccccc4)s3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12149534 RKXRHUULOHMOJC-SANMLTNESA-N 475.618 4.318 0 50 JIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CC2)O1)c1ccccn1 12331387 KOGYUIQXUVTTFO-DEOSSOPVSA-N 473.548 4.472 0 50 JIAA O=C1C[C@@H](c2cccc(F)c2)c2c(n3c4ccccc4nc3n(Cc3ccc(F)cc3)c2=O)N1 12360478 URJMBEQILMZVTK-IBGZPJMESA-N 456.452 4.450 0 50 JIAA COc1ccc2ccccc2c1CNC1CCN(c2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)CC1 12454475 XJIUHUHRYCMWRN-JOCHJYFZSA-N 487.644 4.452 0 50 JIAA O=C(/C=C/c1cccs1)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 14983577 GHEGHFBUQMPOKN-BQYQJAHWSA-N 451.552 4.485 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3ccc(F)cc3)c21 14995117 OOXZEMHMNANJKG-UHFFFAOYSA-N 475.524 4.114 0 50 JIAA COc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)c1OC 15072908 HWBIRFGPFRWKQW-VWLOTQADSA-N 487.600 4.335 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1ccccc1 15932120 MIBPWSHRWUQRRB-KZFLWGQDSA-N 473.381 4.105 0 50 JIAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1C 20344546 JAMSSHXSFXTXLU-UHFFFAOYSA-N 470.616 4.472 0 50 JIAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2ccccc2)CN1Cc1ccc(Cl)cc1 39543045 YOPFPVGFSZJFCD-DQEYMECFSA-N 492.019 4.160 0 50 JIAA COC(=O)c1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 55307242 YEULDTTXAMUVDQ-HSZRJFAPSA-N 480.634 4.476 0 50 JIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4CC[C@H]3O4)c2C(=O)OC(C)C)cc1 136879966 IMDMMHSHFQTNPS-PSBWJHGTSA-N 457.548 4.414 0 50 JIAA COc1cc([C@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253470727 BMZNBVVZUUBWTG-INIZCTEOSA-N 457.866 4.205 0 50 JIAA CO[C@@H](C(=O)NCc1nc(-c2cccc(NC(=O)C3CCOCC3)c2)oc1C)c1ccccc1 299759379 RJVDDLROVGDDAL-HSZRJFAPSA-N 463.534 4.019 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CC[C@H](c3ccccc3F)C2)CC(=O)N(Cc2ccncc2)C1=O 299762383 VTSFHVHRUWVXIM-PZGXJGMVSA-N 485.559 4.132 0 50 JIAA CC(C)c1ccc(OCCNC(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1 1875349938 UIVPEQRQZXANPZ-HXUWFJFHSA-N 485.592 4.480 0 50 JIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2OC)C(Cl)(Cl)Cl)c1 725062 XNQJZOISNKYZOM-INIZCTEOSA-N 462.786 4.117 0 50 JIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc2c(c1)OCCO2 1064565 JMJJTOJIZZHDMC-RUZDIDTESA-N 494.341 4.228 0 50 JIAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1Br 1120454 HWMSXCYUDBLKEZ-UHFFFAOYSA-N 494.382 4.312 0 50 JIAA COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 2867037 KCRGRJJHASBMQJ-UHFFFAOYSA-N 480.377 4.043 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1Cl 2874739 QDSGZULSUDEHEQ-CYBMUJFWSA-N 476.904 4.407 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c(C)c1 11790472 FQAVHVQXFPJZRQ-MUUNZHRXSA-N 476.621 4.478 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cccc3cccnc23)cc(C(=O)Nc2ccc(OC)cc2)c1 14533117 YQPPPEVUOVOAAC-UHFFFAOYSA-N 476.558 4.016 0 50 JIAA COC(=O)c1cc(CNC(=O)[C@@H]2CCOC(C)(C)C2)cc(NC(=O)c2ccccc2Cl)c1 14956509 BHUUEWZEKYTDDM-MRXNPFEDSA-N 458.942 4.200 0 50 JIAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1C 14962765 ZYLHFNHBLGLWBY-HSZRJFAPSA-N 478.589 4.142 0 50 JIAA CCCCN(C)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14973630 MBQVAQSCDLHYMF-UHFFFAOYSA-N 452.599 4.006 0 50 JIAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1 22941665 STRJQOXQCHMZJQ-XMMPIXPASA-N 459.977 4.379 0 50 JIAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3c(c2)OCCO3)n1C[C@H]1CCCO1 55119695 YJCZIAWSHSWIHH-JOCHJYFZSA-N 480.634 4.461 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)[C@H]1OCc1cccnc1 101775696 MPRJBLOOUZUPGT-GHTLBNGGSA-N 485.628 4.320 0 50 JIAA CCCCc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1 169757910 OJSUIDRBGOCOCT-QFIPXVFZSA-N 453.926 4.199 0 50 JIAA Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1 210610738 IOMMMLWIABWRKL-WUTDNEBXSA-N 495.027 4.317 0 50 JIAA in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)C1 252444108 QWTJTJITMXFLSU-BRWVUGGUSA-N 475.680 4.112 0 50 JIAA Cc1c(NS(=O)(=O)c2cc(Cl)c(Br)cc2Cl)c(=O)n(-c2ccccc2)n1C 1875318518 QSBOZUBCQBGLIU-UHFFFAOYSA-N 491.194 4.355 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 652315 QDJYUEZJKSKBDW-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA C[C@H]1CN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)C[C@H](C)O1 711649 ROMOCONNSDWGGI-HOTGVXAUSA-N 483.366 4.137 0 50 JIAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 999355 PIPLSZUPILSTSD-UHFFFAOYSA-N 468.892 4.410 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)Cc2ccccc2)cc1C 1057717 NJWGQEBVUMUHGV-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(C(=O)c2ccco2)CC1 1070386 ZOVYCKLIBFQJHS-UHFFFAOYSA-N 477.524 4.255 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 1071873 CAMRPZBGIIVAHM-UHFFFAOYSA-N 452.532 4.040 0 50 JIAA CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732538 RXNSRIYKMHUTAV-QGZVFWFLSA-N 466.485 4.191 0 50 JIAA CC(C)C[C@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8450162 XGVPQOZZWLTRQO-IOBSORRCSA-N 456.586 4.306 0 50 JIAA O[C@@H](CNC[C@@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8677254 LAQAENADPYABIU-HOTGVXAUSA-N 482.216 4.449 0 50 JIAA aggregator COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@H]2C(=O)NCCc1c[nH]c2ccccc12 11909387 SBMZAXDAYVQMHO-QFIPXVFZSA-N 477.605 4.155 0 50 JIAA CC(C)CC[C@@]1(C2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12036115 CROJEGIEQXBVCX-MHZLTWQESA-N 498.574 4.068 0 50 JIAA O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12135078 AHWGPHUPLRLJIE-SANMLTNESA-N 490.648 4.203 0 50 JIAA CC(C)c1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1nccc(-c2ccccc2F)n1 12247906 RKMKXUHIXLXCLY-UHFFFAOYSA-N 486.551 4.260 0 50 JIAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)COc2ccccc2)CC1 14881447 RZLHXVFMSKCTOD-DEOSSOPVSA-N 472.626 4.266 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 20568944 SFTFZWOJJXAYSA-GOOXQAOHSA-N 469.541 4.013 0 50 JIAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cccc(-c4ccccc4C)c2)CC3)cc1 20999608 VAYWNEFDJCLQJT-UHFFFAOYSA-N 495.627 4.293 0 50 JIAA Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2Cc2cccc3ccccc23)n(C)c1=O 25783663 WQFDEOQDNUCAOH-UHFFFAOYSA-N 460.534 4.067 0 50 JIAA O=C(Cc1ccc(N2CCC(N3CCC([C@@H](O)c4ccccc4)CC3)CC2)cc1)N1CCCC1 299768385 JEDSIOVBEJLZER-LJAQVGFWSA-N 461.650 4.266 0 50 JIAA CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 1454783809 DGINLIDCWRHUFV-UHFFFAOYSA-N 459.571 4.091 0 50 JIAA Cc1cc(C)cc(OCCN(C)C(=O)CN2CCN(c3c(Cl)cccc3Cl)CC2)c1 1473360175 HNMJFBCZZHBZPL-UHFFFAOYSA-N 450.410 4.270 0 50 JIAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)CC(C)C)CCCNC2=O 1704321686 VPSLCOVRHSVWNM-UHFFFAOYSA-N 499.583 4.031 0 50 JIAA COc1cc(-c2[nH]c(-c3cccn3C[C@H]3CCCO3)nc2-c2oc(C)cc(=O)c2O)ccc1O 1776111855 TZILGLJSTQWBNY-MRXNPFEDSA-N 463.490 4.073 0 50 JIAA Cn1ncc(C(=O)NC[C@H]2CCN(C(=O)OC(C)(C)C)CCC2(F)F)c1Cc1ccccc1 2325825155 GTQJJXOUANTVBJ-GOSISDBHSA-N 462.541 4.023 0 50 JIAA Cc1cccc(CN(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1 920785 CDAMKGOEOBWZTD-UHFFFAOYSA-N 472.950 4.207 0 50 JIAA COc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 2901774 OVXAQQWQDIAAQD-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(C)cccc2C)cc1 8722029 LGTYAWBMFGCDQZ-UHFFFAOYSA-N 452.576 4.184 0 50 JIAA COc1cc(Br)c([C@H]2CC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc1OC 9559861 CUQWRGOUXKVIBD-QGZVFWFLSA-N 474.351 4.396 0 50 JIAA COc1cc(C)c(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C 11838832 NTHZFBFGZUSJAG-QHCPKHFHSA-N 450.627 4.048 0 50 JIAA O=C(c1cc(C2CC2)nc2ccccc12)N1CCOc2ccc(CN3CCC[C@H](CO)C3)cc2C1 11966391 KTFJZSORWGERGC-NRFANRHFSA-N 471.601 4.351 0 50 JIAA CCOC(=O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 14009733 QNZOCEYBJCJFDK-CXUHLZMHSA-N 479.714 4.142 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CSC)cnc2n1CCc1ccccc1 14539362 PPUPVVDTPARVAX-DYESRHJHSA-N 496.633 4.347 0 50 JIAA Cc1ccn(CCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)n1 14969584 CHDQQEOTOTXKRN-VWLOTQADSA-N 462.594 4.105 0 50 JIAA COc1cccc(CCNc2ncnc3sc(C(=O)N[C@H]4CCOC(C)(C)C4)c(C)c23)c1 15003563 LEQSHPJDEQUXAA-KRWDZBQOSA-N 454.596 4.350 0 50 JIAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1=O 15003740 YIQBYEYBTQFKCI-UHFFFAOYSA-N 479.499 4.274 0 50 JIAA Cc1ccccc1Cc1c(C(=O)N(C)C[C@H](O)c2ccccc2)c(=O)cc(C)n1Cc1ccncc1 15073064 XDDQSTFKHITJQY-NDEPHWFRSA-N 481.596 4.305 0 50 JIAA O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 19814766 HTFPKQCHWISBFZ-UHFFFAOYSA-N 491.975 4.056 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=N1 34913663 VVFIKUHREPNZCN-ACEGTKJHSA-N 491.009 4.288 0 50 JIAA CC1CCC(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)CC1 169765365 NLJAGJFICYYWCP-MUEFNIMKSA-N 485.028 4.355 0 50 JIAA Cc1nn(-c2cccc(F)c2)cc1C(=O)N1CCN(C(=O)c2sc3ccccc3c2C)CC1 1875279565 YGLVURAWYJMANZ-UHFFFAOYSA-N 462.550 4.441 0 50 JIAA Cn1ccc2ccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)cc21 2325870951 WISXHLPXCOSZNN-UHFFFAOYSA-N 456.705 4.242 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 777969 OJWQPRAMUNPWRX-INIZCTEOSA-N 459.786 4.058 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1C 1078160 YEYZHZVGXGWJIA-CQSZACIVSA-N 457.379 4.350 0 50 JIAA Cc1cccc(CN(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(Cl)cc2)c1 1155389 ZWLRKVGTTFVNMM-UHFFFAOYSA-N 469.006 4.424 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 1160745 ZOAFICUINBUKJX-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1 1166077 HBLSWGIRHSQVIC-WSVATBPTSA-N 460.305 4.405 0 50 JIAA Cc1cc(I)ccc1NS(=O)(=O)c1ccc(Br)s1 1426116 VPWJSJNOWYBUDN-UHFFFAOYSA-N 458.140 4.224 0 50 JIAA Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1 1829520 QLIJCAJEHBUQLC-UHFFFAOYSA-N 469.559 4.034 0 50 JIAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)NCCCn1nc(C(F)(F)F)cc1C1CC1 2730101 LHHJFCLYVSZOOF-UHFFFAOYSA-N 479.524 4.303 0 50 JIAA COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2881386 KQIODNJOISGJKG-UHFFFAOYSA-N 493.511 4.063 0 50 JIAA Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 2989658 SNAZMGNKODCMRQ-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA CCNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3c(C)c(C)ccc23)cc1 6244833 QFCKEMUHSPGSNQ-UHFFFAOYSA-N 460.559 4.464 0 50 JIAA CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9304959 VOSLXWDHSZRDPP-FBBABVLZSA-N 457.644 4.212 0 50 JIAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)/C=C/c1cccc(F)c1F)C2 11965660 XYMGNHFZTDRBOA-AATRIKPKSA-N 467.541 4.187 0 50 JIAA CC1=C(CCN2CCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)CC2)C(C)(C)CCC1 12098673 HYPFRFJQENUJRC-UHFFFAOYSA-N 475.637 4.218 0 50 JIAA Cc1cc(C)c(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)c(C)c1 12445110 FGSVYYREXDSLJB-UHFFFAOYSA-N 453.542 4.495 0 50 JIAA biogenic,in-vitro COc1ccc(CN2CCc3c(cc(-c4ccc(OC)c5nc(C)ccc45)c(=O)n3C)C2)cc1O 14745407 BAJONOJOTCWXJF-UHFFFAOYSA-N 471.557 4.190 0 50 JIAA O=C(c1ccco1)N1CCN(c2cccc3c2C(=O)N(Cc2cccc4ccccc24)C3=O)CC1 14980985 KZOJXTLFZXOQBM-UHFFFAOYSA-N 465.509 4.191 0 50 JIAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2csc(C)n2)CC1 15005984 RCURVSSDMNJGHK-MHZLTWQESA-N 492.689 4.388 0 50 JIAA CC(C)(C)OC(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 16322949 PYGOCFDOBSXROC-QHCPKHFHSA-N 474.557 4.463 0 50 JIAA in-vitro CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCc3ccccc3)c21 19838183 YDTSWIVHMPSZLZ-UHFFFAOYSA-N 462.575 4.138 0 50 JIAA CCCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3ccc4ccccc4c3)C2)CC1 20118309 PRXFDSXTLNCTDW-SXOMAYOGSA-N 450.671 4.115 0 50 JIAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N(CCO)Cc2ccccc2)C4)cc1 20138018 WIYFNPMMGVANAA-QFIPXVFZSA-N 459.615 4.167 0 50 JIAA O=C1N[C@@](Cc2ccccc2)(C2CCN(Cc3cccs3)CC2)C(=O)N1CCc1ccccn1 20920342 OZLHIEOAVGLIQC-MHZLTWQESA-N 474.630 4.131 0 50 JIAA CC(C)CCON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216048993 ZSYKLRRYERDEJG-DANUVHOZSA-N 455.980 4.411 0 50 JIAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1n[nH]c2c1CCc1ccccc1-2 1775971767 MMSGHWCAQYVZCW-QFIPXVFZSA-N 462.553 4.345 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCCCN(C)C)cc1F 1775974096 LBVWBPDTVCVMJT-LEWJYISDSA-N 450.558 4.249 0 50 JIAA O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCO[C@@H](c2ccccc2)C1 1860385805 YLNKBHMQKVFUJZ-RUZDIDTESA-N 457.482 4.145 0 50 JIAA O=C(NCc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 1875328163 BZUJGUDPBLHRQM-UHFFFAOYSA-N 470.961 4.306 0 50 JIAA Cc1cc(C(=O)N(CCc2cn(CCCC(=O)O)nn2)CC(C)(C)C)nn1-c1ccccc1Cl 1875355752 PDHDSKJEIIYKSZ-UHFFFAOYSA-N 487.004 4.021 0 50 JIAA O=C(NS(=O)(=O)c1c[nH]c2c(Br)cccc12)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325820074 ZKBXCMSGIZHLHW-UONOGXRCSA-N 498.196 4.302 0 50 JIAA Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1S(=O)(=O)c1ccccc1 1131237 KUCATNUKGQQULU-UHFFFAOYSA-N 466.490 4.137 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1 1219446 LRDZDULGAFMTTM-UHFFFAOYSA-N 482.558 4.096 0 50 JIAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccccc1Br 2876900 RDNPJWIZPNSCFO-UHFFFAOYSA-N 479.327 4.407 0 50 JIAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 2880690 TZNXFXZWVUHMCW-UHFFFAOYSA-N 488.411 4.030 0 50 JIAA CCO[C@@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 3956884 ULLNJSBQMBKOJH-HWVUQVAQSA-N 478.585 4.496 0 50 JIAA in-man Cc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3F)n2C)cc1Cl 9304318 LGGLCCPYCYCIOC-UHFFFAOYSA-N 461.950 4.218 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCC2)c1=O 11790809 PZEALRNHYLUQHP-UHFFFAOYSA-N 464.610 4.001 0 50 JIAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5cnccn5)c4O3)cc2)c1 12079479 VTUUPBOBTYEYPE-QFIPXVFZSA-N 495.535 4.125 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 12212371 UETGGDPTBOOEEQ-MUUNZHRXSA-N 497.643 4.456 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)c(C)c2C)CC[C@H]1N1CCN(c2ccccc2F)CC1 14979322 YIFSNKVRMNAKIZ-AZGAKELHSA-N 497.655 4.417 0 50 JIAA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 16212683 VDVPLVSIBOYPEH-ONDHQXCVSA-N 488.949 4.345 0 50 JIAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(C(=O)c2ccco2)CC1 16346433 CFIGLLWPVIRBCJ-UHFFFAOYSA-N 469.588 4.340 0 50 JIAA O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 16393676 KVWOXICUZYUXKE-UHFFFAOYSA-N 475.526 4.263 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C)c(C)c1 16474294 BZGUMLFPXZDVDI-UHFFFAOYSA-N 482.558 4.183 0 50 JIAA O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758585 ADIWGITUZCSCHN-HSZRJFAPSA-N 496.970 4.116 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)CC2)cc1 239309438 HPTXZUSZCXNTSK-AMWKKKPOSA-N 490.600 4.194 0 50 JIAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)N[C@H](C)c1ccccc1 245265725 HKORBRVHXFTDSM-SOLBZPMBSA-N 483.659 4.484 0 50 JIAA O=C(COc1ccc(Cl)cc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 676800 IPGRYWWVVYCGSU-UHFFFAOYSA-N 487.803 4.295 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1127085 HIJKXMKBSOHZRV-UHFFFAOYSA-N 481.574 4.186 0 50 JIAA CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 1142498 NHNGVNBFRYSNOQ-IBGZPJMESA-N 457.987 4.326 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(=O)(=O)c1ccccc1 1157163 OTIZMZKEPNTDLO-UHFFFAOYSA-N 495.601 4.058 0 50 JIAA Cc1ccccc1CSCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 2817244 UPKYIBVURLRKJK-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA CCc1nc2cc(C(=O)NCc3cn4c(C)cccc4n3)cc(NC(=O)c3ccccc3OC)c2n1C 11789510 UVLIQPXUUPMWDI-UHFFFAOYSA-N 496.571 4.283 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccoc1C)CCN(C(=O)[C@@H](C)Oc1cccc(Cl)c1)C2 11790650 BTBATPNALSIUBS-QGZVFWFLSA-N 467.953 4.227 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@H](C)c2nccs2)c(CCc2ccccc2)n1Cc1ccccn1 11840311 QRXBMTSODDNMIB-LJQANCHMSA-N 458.587 4.333 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCCC4)c3=O)CC2)c(C)c1 12247290 JHOFHJJWVGPEMG-UHFFFAOYSA-N 490.648 4.215 0 50 JIAA Cc1cc(NC(=O)C[C@@H](CN(C)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)no1 12446686 PIJMDUILNFQXGK-KRWDZBQOSA-N 492.395 4.179 0 50 JIAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1=O 14993137 INZHPCBNJSPHET-RUZDIDTESA-N 457.574 4.427 0 50 JIAA COc1ccc(-c2nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc3c2C)cc1OC 23118843 AIBQBOCVXNJENN-UHFFFAOYSA-N 457.578 4.353 0 50 JIAA CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239412506 SUJOJAVRSNWKMQ-RNWQKYJXSA-N 462.933 4.166 0 50 JIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 241684917 QGKSRJVIAXYZBL-AISVETHESA-N 470.557 4.047 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 247920734 OGBSPKQXOCTVAU-POTDNYQPSA-N 480.520 4.102 0 50 JIAA C[C@@H](OC(=O)CSc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc(N2CCCC2)cc1 856906701 FURYANFOBNYPIO-CQSZACIVSA-N 453.486 4.363 0 50 JIAA O=C(O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1c(Cc2ccccc2)nc2ccccc21)CC3 1875258124 SULKLVHQFDDBPB-UHFFFAOYSA-N 464.525 4.392 0 50 JIAA CN(C)c1nc(O)cc([C@@H]2CCN(C(=O)Nc3ccc(NC(=O)c4cccc(Cl)c4)c(F)c3)C2)n1 1875322515 VOHNNTOZLDZEAP-OAHLLOKOSA-N 498.946 4.314 0 50 JIAA CC[C@H](CNC(=O)NCCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)Oc1ccccc1F 1875326172 CVXZZPJLKPKSGN-TZIWHRDSSA-N 491.629 4.088 0 50 JIAA C[C@H]1CN(C(=O)Cn2cc(NC(=O)c3ccccc3SCc3cccs3)cn2)C[C@@H](C)O1 1875327204 OSQYVGAHSNRLOY-CALCHBBNSA-N 470.620 4.125 0 50 JIAA Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Cc3cccc(C(F)(F)F)c3)cc2)s1 1875343721 SCYGJXKEXXELPP-GFCCVEGCSA-N 484.525 4.483 0 50 JIAA C[C@H](NC(=O)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)c1ccccc1 1875389214 GNBRRGSMCDQHPT-MAUKXSAKSA-N 456.472 4.197 0 50 JIAA O=C(C[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccccc1 1068030 XBXXXPVKAZAFPV-HXUWFJFHSA-N 477.904 4.435 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 1147356 HXDQPPAEDICDJL-UHFFFAOYSA-N 478.929 4.330 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cc(C)cc(C)c2)cc1OC 2984305 NSMDOVVUNZBCHT-UHFFFAOYSA-N 476.639 4.313 0 50 JIAA CCN(CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)Cc1ccccc1 9847796 WOWAZXLPWJXSGB-UHFFFAOYSA-N 466.651 4.120 0 50 JIAA C[C@H](NC(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)c1ccco1 11783461 ISYXAHTYGBFOLH-IBGZPJMESA-N 476.577 4.218 0 50 JIAA Cc1ccn(CCC(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)n1 11789906 KUKMYWFEKILNTA-UHFFFAOYSA-N 475.524 4.330 0 50 JIAA O=C([C@H]1CC=CCC1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14537296 CQMOVJVKSYOLBG-NRFANRHFSA-N 463.597 4.381 0 50 JIAA COCc1ccc(C(=O)N2CCC(n3c(Cc4cccc(OC)c4)nc4cccnc43)CC2)o1 15008325 RGXCZRTWNBTNLB-UHFFFAOYSA-N 460.534 4.247 0 50 JIAA N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl 20083277 QMRFKZWWZBZQKJ-GOSISDBHSA-N 463.409 4.155 0 50 JIAA in-vitro Cc1ccccc1-c1ccc(CN2CCc3nnc([C@@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1 20453610 QZEATKBEPYJQJQ-IGKIAQTJSA-N 487.648 4.162 0 50 JIAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5Cl)CC4)c3CO2)cc1 169758925 RADGWKNUFFLSRO-DEOSSOPVSA-N 493.007 4.285 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 238882034 BWFLKAYZLZOWIC-WXFUMESZSA-N 474.488 4.362 0 50 JIAA CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CC[C@H]4CCCC[C@H]4C3)c2c1C 241277642 LHWQKASCLAWWMB-MSOLQXFVSA-N 458.628 4.025 0 50 JIAA COc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 253415411 LPHBZMJZACCYQZ-BXYGHZCVSA-N 478.545 4.217 0 50 JIAA COc1cccc(-c2nc(-c3cc(OC)c(OC)cc3OC)[nH]c2-c2oc(C)cc(=O)c2O)c1 1848442712 GRXKXDINDRWREU-UHFFFAOYSA-N 464.474 4.412 0 50 JIAA COc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 1063781 FKGHQAYKBMYSFW-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CC(=O)c1cccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1 1146460 GPIKPZFMAOSJRR-UHFFFAOYSA-N 487.375 4.486 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 2058954 OWOMUGNOLFTDBP-RZXXJPOTSA-N 487.408 4.414 0 50 JIAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101074167 MIAYWCUYGJNSGB-SLUIBLPYSA-N 485.765 4.467 0 50 JIAA CCOc1ccc(CC(=O)N[C@@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OCC 169753523 NDVXTZOQOAQRDP-OAQYLSRUSA-N 466.557 4.341 0 50 JIAA CCOP(=O)(OCC)c1ccccc1OC(=O)CN(C[C@H]1CC=CCC1)C[C@H]1CCCO1 229989815 CKKCCESDYTVDKH-LEWJYISDSA-N 465.527 4.321 0 50 JIAA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccc(Cl)cc2)C1(C)C 245238477 QIRZFAXCHZGXTJ-WIRSXHRWSA-N 488.034 4.255 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]45)[C@H]23)c(OC)c1 248179559 CNWBHVZCBOHMBJ-SUCSCVDJSA-N 468.509 4.032 0 50 JIAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCc1ccc(F)cc1 253471240 OHBDEXPODKUFEC-IBGZPJMESA-N 461.445 4.205 0 50 JIAA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257355855 CZWCJGAMABAMRM-QQOIECFUSA-N 478.626 4.187 0 50 JIAA CC[C@@H](CNC(=O)NCCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)Oc1ccccc1F 1875326170 CVXZZPJLKPKSGN-FPOVZHCZSA-N 491.629 4.088 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 821296 CILKXCPNZLSGLF-UHFFFAOYSA-N 450.866 4.162 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2Cl)cc1 878937 NZOZEDVFTAUYIW-UHFFFAOYSA-N 454.979 4.429 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(=O)[C@@H]5CCCC[C@H]54)c3n2)cc1 1130376 LCJABDVBZQBDIL-VQIMIIECSA-N 454.477 4.316 0 50 JIAA CCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1 2755212 KWCGTMCVYWTGNR-UHFFFAOYSA-N 466.332 4.048 0 50 JIAA Cc1ccc(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)c(C)c1 2785923 VKGOQPCEAOFVMU-LPYMAVHISA-N 459.575 4.461 0 50 JIAA COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 2854899 IYZNANPEUICKHB-UHFFFAOYSA-N 476.501 4.124 0 50 JIAA Cc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 2859298 VXFGJWMOFUEZSE-UHFFFAOYSA-N 478.405 4.134 0 50 JIAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1 2887490 OUTNAPDAECPTPY-UHFFFAOYSA-N 450.866 4.063 0 50 JIAA COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2917757 SIWNYTRIPRKPMG-BJKOFHAPSA-N 454.461 4.417 0 50 JIAA COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)c1 3026416 HIPOJOJRQFMKOW-UHFFFAOYSA-N 471.585 4.461 0 50 JIAA C[C@H]1CCCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H](C)[C@H]4C)cccc23)[C@H]1C 8856081 PADXEBZWMAZOEB-FGYAAKKASA-N 478.680 4.458 0 50 JIAA COc1cccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1OCC(=O)Nc1ccc(F)cc1 9262513 WRMYDWUKLSFOLI-FYJGNVAPSA-N 493.466 4.084 0 50 JIAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N[C@H](C)Cn4nc(C)cc4C)cc3)c2)c(C)c1 11880501 QIMXWCYQXYJCFB-HXUWFJFHSA-N 470.577 4.373 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1C 12051670 OMEZHANTGNZZBF-MHZLTWQESA-N 488.613 4.260 0 50 JIAA O=C(c1[nH]nc2c1CCCC2)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@@H]1CCCO1 12246249 NIMPPVXEJMESDF-QHCPKHFHSA-N 460.578 4.126 0 50 JIAA O=C(CCc1c[nH]c2ccccc12)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccccc2)C1 14542208 HVODUZLWOGJPSL-UHFFFAOYSA-N 481.600 4.166 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cn2ccc3ccccc32)c2c(c1)nc(C1CCC1)n2C 14881486 STSGGZLWYVBVPW-KRWDZBQOSA-N 473.577 4.199 0 50 JIAA CN(CCn1cc(C(=O)N2CCSCC2)nn1)Cc1cccc(Oc2ccc(Cl)cc2)c1 14964546 BAQTYLHQGWMLDO-UHFFFAOYSA-N 472.014 4.045 0 50 JIAA Cn1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2ccccc21 15005960 YTFWOQFKTZIDIE-ZRFNAWPJSA-N 496.655 4.278 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3)o2)sc(C(C)=O)c1C 16425531 QIXHQGUCFHHNHU-UHFFFAOYSA-N 475.548 4.129 0 50 JIAA COc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(C(=O)N2CCC(C)CC2)c2ccccc21 20570025 LCSXNMLBWPALRZ-UHFFFAOYSA-N 467.953 4.174 0 50 JIAA Cc1ccc(S(=O)(=O)N2/C(=C\COc3ccccc3)[C@H](N3CCN(C)CC3)c3ccccc32)cc1 100564082 XSTOZHPYWKLDNT-PCLOCDPPSA-N 489.641 4.455 0 50 JIAA CCc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169758809 XVKLRXFHOHBTGT-XMMPIXPASA-N 476.552 4.347 0 50 JIAA CCOC(=O)C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)OCC(F)(F)F)c1ccccc1Cl 245237232 YETSFNAMGSRZAE-CPUCHLNUSA-N 463.880 4.362 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 299764157 WXKAMNCEZXJOAF-OAQYLSRUSA-N 473.964 4.262 0 50 JIAA COc1ccc(Cn2cnc(NC(=O)[C@H]3CCCc4sc(=Nc5ccccc5)[nH]c43)n2)cc1 2325786240 XYOUBKFYZZJRPP-IBGZPJMESA-N 460.563 4.016 0 50 JIAA O=C1NCCN(C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)c2cccc(Br)c21 2325820073 ZJCPVCSROJOXJJ-UONOGXRCSA-N 464.157 4.092 0 50 JIAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1OC 989856 BYMOXWIOIJTERT-VWLOTQADSA-N 451.906 4.365 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccs3)C2)c1 1053034 MERHQDJAILWTAP-FQEVSTJZSA-N 475.617 4.050 0 50 JIAA CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 1141484 MYMYRYKUUNPDTG-UHFFFAOYSA-N 493.629 4.187 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 2851811 PWGSWKYFZLHYMQ-UHFFFAOYSA-N 485.993 4.314 0 50 JIAA COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)O)c2)c1 6166221 DJFCMFKBYJZNON-UHFFFAOYSA-N 460.895 4.100 0 50 JIAA CCOc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)n1C 9262209 COFDLGJJJQHSKC-QFIPXVFZSA-N 497.621 4.080 0 50 JIAA COc1ccc(F)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 100147679 GPYJSDWMNPHNNT-JPYJTQIMSA-N 496.626 4.224 0 50 JIAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101887129 QWSKAQPNRUCSKG-WFDFDODZSA-N 479.488 4.437 0 50 JIAA CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 142250256 LZLBRISQTJVZNP-UHFFFAOYSA-N 461.624 4.398 0 50 JIAA in-vitro CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21)N1Cc2ccccc2C1=O 253395858 AQAZCFGOAGWBNN-PYKKRCBOSA-N 461.650 4.479 0 50 JIAA biogenic O=C(NCc1nc2cccnc2[nH]1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1857531064 NIWOBIRYLJWQRT-HSZRJFAPSA-N 473.408 4.462 0 50 JIAA O=C(c1ccoc1)N1C[C@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875361520 UDJXVSLFONWBLL-KAYWLYCHSA-N 451.530 4.418 0 50 JIAA Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(I)cc2)CC1=O 1072493 HVEDBRSABDTYFM-GFCCVEGCSA-N 454.695 4.245 0 50 JIAA COC(=O)c1ccccc1NC(=O)CSc1nnc(CSc2nc3ccccc3s2)o1 1820580 SNBJHOQBPNKJMI-UHFFFAOYSA-N 472.573 4.489 0 50 JIAA O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)NCc1ccccc1Cl 8603867 NITJBKXCLCIHMI-UHFFFAOYSA-N 489.984 4.396 0 50 JIAA Cc1ccc(CN2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1 11782641 OCOLFFJFIGBKJD-PMERELPUSA-N 482.628 4.378 0 50 JIAA CC(=O)N[C@@H](C(=O)NCc1nc(-c2cccc(NC(=O)c3ccc(C)s3)c2)oc1C)C(C)C 11880536 OWZVGWUAQGIJJE-OAQYLSRUSA-N 468.579 4.049 0 50 JIAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCc2ccccc2C(F)(F)F)c1=O 12134577 GFHSENDWANKQKR-UHFFFAOYSA-N 463.500 4.079 0 50 JIAA O=C(NCc1cc(F)cc(F)c1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 14969402 GDIDYHMFHWRKIG-UHFFFAOYSA-N 475.455 4.144 0 50 JIAA Cc1c(C(=O)NC[C@H]2OCCc3ccccc32)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14991168 KQYSULRZIUNYGK-OAQYLSRUSA-N 488.569 4.384 0 50 JIAA COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 16474382 UPHATUZTLVKQBK-UHFFFAOYSA-N 488.407 4.261 0 50 JIAA COc1cccc(NC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)c1 20782198 INRVIRMEEPYJSQ-SQJMNOBHSA-N 472.029 4.290 0 50 JIAA COc1cccc(CC(=O)N2CC[C@H]3[C@@H](CCCN3C(=O)[C@@H](C)Oc3cccc(Cl)c3)C2)c1 43633016 HZTIOJPSPXCLNU-WWEVIYMKSA-N 470.997 4.198 0 50 JIAA COc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC 54284515 DQBIMMDGCPNLKL-UHFFFAOYSA-N 457.578 4.353 0 50 JIAA COc1ccc(CCN(C(=S)Nc2ccccc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 100567024 FLKSMDIFWSKUAI-HSZRJFAPSA-N 459.571 4.269 0 50 JIAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)CC1 104431213 XQKOYBZOZXEOPS-VXQMPNGUSA-N 489.635 4.337 0 50 JIAA CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257372786 ANTSSEGIZVIIFB-DKEKFXCHSA-N 492.682 4.005 0 50 JIAA CC(C)c1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 655743 HIEQIUKUSQBLAV-UHFFFAOYSA-N 477.630 4.354 0 50 JIAA CCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c1 1024808 VCHCGFRLMVIMNE-UDXLVXBTSA-N 465.505 4.003 0 50 JIAA COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1127923 SPDNDTKANNOCMK-UHFFFAOYSA-N 460.596 4.047 0 50 JIAA COc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1152671 OFHWXWZOPULILA-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1cccc(Br)c1 1154478 PYPYIQZGPCUTEC-XMMPIXPASA-N 450.332 4.499 0 50 JIAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1164017 RZPYMMRISATACK-UHFFFAOYSA-N 454.523 4.166 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 1219172 ZZIRMSUVHWYBFI-UHFFFAOYSA-N 466.559 4.314 0 50 JIAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)NC[C@H]3CCCO3)o2)cc1 2601809 ABQFVPXSRIYAGX-LJQANCHMSA-N 486.615 4.179 0 50 JIAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 2957769 GGJJBOZOSVCMEX-VXLYETTFSA-N 464.861 4.177 0 50 JIAA CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1O 4133608 MZZBBSFHRBZEOS-KRWDZBQOSA-N 453.333 4.009 0 50 JIAA Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 8671493 MSFMCIABVYGBMC-UHFFFAOYSA-N 485.613 4.462 0 50 JIAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)Cc3ccsc3)CC2)[C@H]1OC 12165392 JFQBHGWRNZBTOF-FTJBHMTQSA-N 490.625 4.359 0 50 JIAA O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 12360176 OKPNFQBZCFTNGM-UHFFFAOYSA-N 468.351 4.029 0 50 JIAA biogenic,in-vitro CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 13235564 PPQMGVKNZMFPKE-UHFFFAOYSA-N 451.430 4.253 0 50 JIAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1ccc(C(F)(F)F)cc1F)C2 14538311 WJSXSBZOSQMAIW-QGZVFWFLSA-N 452.496 4.334 0 50 JIAA COC(=O)c1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc1 14882914 AEYKPIVWDRBBAT-RPBOFIJWSA-N 474.557 4.100 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H]2c2nccs2)c2c(c1)ncn2Cc1ccc(F)cc1 14985573 YBBNWNCYYWONGJ-NRFANRHFSA-N 493.564 4.242 0 50 JIAA O=C(NCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2)c1cccc(F)c1 20905589 XRSUQHGYFDTZLS-UHFFFAOYSA-N 471.536 4.198 0 50 JIAA O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 170593795 AYUJYCYFVGSBEE-VBQJREDUSA-N 451.203 4.236 0 50 JIAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)c(F)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230051916 MEOVXIPFMQXRAW-YTFSRNRJSA-N 450.441 4.415 0 50 JIAA CC[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239184803 QZMZBGTZXZXKEZ-CLZKWMEGSA-N 455.510 4.062 0 50 JIAA Cc1ccc(C(=O)C2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 918371596 CDRJKVSJYWRPMG-LJAQVGFWSA-N 483.568 4.037 0 50 JIAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1 2356134882 GXXAZAYVWOBDFK-XMMPIXPASA-N 476.646 4.202 0 50 JIAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c(C(F)F)cc(C4CC4)nc12)CC[C@@H](C)C3 2778342 MNRVWXHSGLUKLK-SNVBAGLBSA-N 484.532 4.133 0 50 JIAA Cn1ncc2c1ncn1nc(-c3ccc(COc4ccc(Br)cc4Cl)o3)nc21 2802287 IUFOICYKGDYEFD-UHFFFAOYSA-N 459.691 4.266 0 50 JIAA Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 2881134 KORUMOHQYVKGAZ-UHFFFAOYSA-N 472.950 4.254 0 50 JIAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)Cn1nc(C)cc1C)C2 11996312 PIDGNHKKGNCJJQ-UHFFFAOYSA-N 455.942 4.259 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 12030438 GRECQRAZUSAAPF-YEJXKQKISA-N 489.519 4.060 0 50 JIAA CC(C)c1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccco2)n1 14975758 BEZFYRWDAYLAAG-FQEVSTJZSA-N 456.550 4.050 0 50 JIAA Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)C2)sc2ncnc(NCCCN3CCCC3=O)c12 14980700 XEGYIZOAYZZTCO-HXUWFJFHSA-N 477.634 4.444 0 50 JIAA Cc1ccccc1CN1CCC(c2nnc(SCCN3CCOCC3)n2Cc2ccccc2)CC1 20294312 FZLGZHTWFZHQDU-UHFFFAOYSA-N 491.705 4.439 0 50 JIAA CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O 105059575 ICWBPLBETGRFDW-JUDWXZBOSA-N 490.552 4.230 0 50 JIAA C[C@H]1CCCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H](C)[C@H]4C)cccc23)[C@@H]1C 244764040 PADXEBZWMAZOEB-IYWMVGAKSA-N 478.680 4.458 0 50 JIAA C[C@@]1(c2cccc(CNC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)c2)NC(=O)NC1=O 1318181550 UCEFJSDGZSURKM-JRDCSTIWSA-N 492.535 4.299 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N3CCC([C@@H]4C(=O)Nc5ccccc54)CC3)C2)c1 1318185922 FSQPTDJGSVMVTD-BWKNWUBXSA-N 459.590 4.130 0 50 JIAA Cc1cc(-c2cc(C(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)no2)ccc1OC(C)C 1857799435 CBVVSBRICPRKKD-SFHVURJKSA-N 474.604 4.328 0 50 JIAA COc1cc(-c2noc(COc3c(F)cc(/C=C4/N=C(C)N(C)C4=O)cc3F)n2)ccc1C 1875350919 FIMWMRUJQLTYMF-GIJQJNRQSA-N 454.433 4.142 0 50 JIAA Cc1cc(C2CCN(C(=O)C(=O)N3CCC[C@@H]3c3ccc(Br)c(C)c3)CC2)on1 2325819106 RWBLGGSNLNWZHY-LJQANCHMSA-N 460.372 4.124 0 50 JIAA CN(C)C(=C1C(Br)=C(Br)C(Br)=C1Br)N(C)C 1617891 FFQYSXUVLNCKCM-UHFFFAOYSA-N 479.836 4.338 0 50 JIAA CCOc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCCOC)ccc1OC 11789139 VHUFWNSOLWPKJQ-IZLXSDGUSA-N 496.648 4.240 0 50 JIAA CCC(=O)NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1 12243590 ZMRJGANZRUQKDC-UHFFFAOYSA-N 450.486 4.483 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)[C@H](C)c3nccs3)c21 12508379 LDRATMBVQJZFOZ-MRXNPFEDSA-N 469.611 4.491 0 50 JIAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)CCn3cccn3)cnc2n1C 14531624 TYNQVNCYJJMSDX-SFHVURJKSA-N 474.565 4.018 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cc(-c3cc4ccccc4s3)cc(-n3cnnn3)c2)C1 14988723 LWVDIWDEBVAMNG-LJQANCHMSA-N 488.617 4.265 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N[C@@H](C)c3nc(C)cs3)c21 14998795 PLVZZLOLCIMWEN-INIZCTEOSA-N 469.611 4.457 0 50 JIAA COc1cccc(N2CCN(C(=O)c3cc(NC(C)=O)cc4nc(C)n(Cc5ccccc5)c34)CC2)c1 299767711 JSBMNPODJMFDQJ-UHFFFAOYSA-N 497.599 4.322 0 50 JIAA O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCc2c(Cl)cccc2C1 299778828 OPCHNGXKEFBNGA-XMMPIXPASA-N 490.909 4.493 0 50 JIAA COCCn1ccc2cc(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)ccc21 1775942341 BHPDMDSVNQSQLL-VWLOTQADSA-N 467.569 4.457 0 50 JIAA Cc1nnnn1-c1cc(NC(=O)N[C@H](c2ccc3c(c2)OCCO3)c2ccccc2Cl)ccc1F 1875325887 WRGRPUOESKAGMF-HSZRJFAPSA-N 494.914 4.446 0 50 JIAA CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(F)c1 1074711 RYQNBYWMSIJNDF-UHFFFAOYSA-N 482.368 4.405 0 50 JIAA Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 1118310 MCNZFQKHDFNIBD-UHFFFAOYSA-N 464.378 4.091 0 50 JIAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc3c(c2)OCO3)cc1 2485373 LDWPLYUHCYRMSJ-UIOOFZCWSA-N 477.513 4.015 0 50 JIAA COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2)cc1Cl 2856002 KZOFLOWOGMJMGD-UHFFFAOYSA-N 466.893 4.461 0 50 JIAA CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 8387469 ZNMXEGDURIFVFI-QNGOZBTKSA-N 483.615 4.103 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cnn1C 13124034 SWDKUWSIIFLYAM-HUUCEWRRSA-N 452.868 4.169 0 50 JIAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccc(OC)cc1)CC2 14533089 FYXOZFDAWPDSFG-UHFFFAOYSA-N 487.600 4.294 0 50 JIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCN(c2ccccc2F)CC1)C3 15072458 ROQMNZNZDRMAOE-IBGZPJMESA-N 484.641 4.092 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 15768682 HPPAGVPXVQFBTG-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA COC(=O)c1ccc(NC(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1 16212345 PUMWLAKOHMZZAA-UHFFFAOYSA-N 457.467 4.136 0 50 JIAA CCOC(=O)COc1ccc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 16447673 FKNAVHPAJLDWJF-QFIPXVFZSA-N 471.941 4.165 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc(Cl)c3)c2=O)=N1 16700427 DVKWDBVYSCAWDT-BUDOKORBSA-N 473.019 4.149 0 50 JIAA Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)CC2 20999368 MDENEVTWHNDIHI-QGZVFWFLSA-N 457.500 4.155 0 50 JIAA COC(=O)c1sc2nc(CN3CCN(C(C)C)CC3)ccc2c1NC(=O)c1ccc(C)s1 23373861 MPGPLEJMSGPKIX-UHFFFAOYSA-N 472.636 4.231 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O 39387867 WBKFWYUPOQVZSB-QUCCMNQESA-N 488.613 4.375 0 50 JIAA COC(=O)c1cnc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cn1 1875344829 NLQPANBTZVONSP-GOSISDBHSA-N 460.273 4.107 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(F)cc2)C(C)(C)C)cc1S(=O)(=O)N1CCCCC1 1875357197 WOPKAYBOIWTRCY-QFIPXVFZSA-N 482.643 4.374 0 50 JIAA O=C(N[C@H](CCc1ccc(F)c(F)c1)c1ccc(Cl)c(F)c1)c1nc(O)nc(O)c1F 2325877261 NKINDXTXZBNZOF-OAHLLOKOSA-N 455.795 4.202 0 50 JIAA NC(=O)c1c(N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 731991 KDLVJNQKJJJXOY-KRWDZBQOSA-N 464.777 4.403 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1OC 1158622 KQXUKIXSIXQTJT-UHFFFAOYSA-N 473.378 4.050 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Sc2nnnn2-c2ccccc2)sc2c1CCCC2 2751121 UZWZQACRGUFBRI-MRXNPFEDSA-N 471.608 4.289 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(N)c3)n2-c2ccccc2)cc1 2848554 UHHPHTRMXUJGEH-UHFFFAOYSA-N 473.558 4.424 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)c(Cl)c1 9434450 RTYKZOJIOAFMFW-UHFFFAOYSA-N 498.432 4.461 0 50 JIAA COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)COc3cccc(C)c3)c2)c2ccccc12 9466132 WCCZDIANBCYGJT-UHFFFAOYSA-N 484.556 4.468 0 50 JIAA CC(C)CC[C@@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(Cc2ccccn2)C1=O 11969055 IEFTZIKCXXYRDG-GGPLYICVSA-N 492.595 4.400 0 50 JIAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 12036047 WKPSXFOEWKRKOE-LJQANCHMSA-N 470.516 4.103 0 50 JIAA Cc1cc(C)n(-c2cccc(C(=O)NC[C@H]3Cc4cc(Cl)cc(-c5cnccn5)c4O3)c2)n1 12127392 CZBFIOYBTNJKTH-OAQYLSRUSA-N 459.937 4.333 0 50 JIAA 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O=C(Nc1ccc2ccn(Cc3ccc(CO)cc3)c2c1)c1ccc(=O)n(-c2ccccc2F)n1 1875279435 FWBLUGSXROJDBB-UHFFFAOYSA-N 468.488 4.119 0 50 JIAA CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(OC)OC)(c4ccccc43)[C@@H]2C1=O 705200 DSFDHHWJXLGYRR-UDXLVXBTSA-N 469.537 4.255 0 50 JIAA CC(C)Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)cc1 1459070 VRIHBYMPNUWPFT-UHFFFAOYSA-N 492.707 4.169 0 50 JIAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2826902 FVEIETDAURLSRD-UHFFFAOYSA-N 492.630 4.391 0 50 JIAA COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 2867028 CCBGCRPEUJVCRF-UHFFFAOYSA-N 480.377 4.043 0 50 JIAA CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 2884827 PLLLBZQAKBRFJE-UHFFFAOYSA-N 466.592 4.128 0 50 JIAA COCc1cc(C)nc2sc(C(=O)Nc3ccc(I)cc3C)c(N)c12 6430154 PLZGXMBJYWOYKS-UHFFFAOYSA-N 467.332 4.499 0 50 JIAA CC(C)(C)c1ccc(C(=O)N2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)NC3=O)CC2)cc1 12038145 XTYSBWULGMAZAQ-AREMUKBSSA-N 467.997 4.311 0 50 JIAA COc1ccc(CCN(C)C(=O)C2CCN(c3nc(C)c4cc(C)ccc4n3)CC2)cc1OC 12052827 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COc1ccc(C(=O)N2CCC(NC(=O)COc3ccc(-c4ccccc4)cc3)CC2)c(OC)c1 170610710 HLANVNXDAIMITP-UHFFFAOYSA-N 474.557 4.171 0 50 JIAA Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239038684 DRIPGVSIYARKFZ-ICASLIHPSA-N 460.961 4.251 0 50 JIAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 245246411 KXOXXXPWMZQJKL-DWKCODDLSA-N 490.774 4.386 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 245247523 UOMFBAXXSKTNLL-VZTVMPNDSA-N 482.511 4.397 0 50 JIAA CCN(CC)CC(=O)N1N=C(c2cc(OC)ccc2OC)C[C@H]1c1ccc(Br)cc1 328597705 ISUJIQFGDCLUDK-NRFANRHFSA-N 474.399 4.486 0 50 JIAA O=C(N[C@@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1)c1ccc(N2CCO[C@]3(CCOC3)C2)nc1 1875360461 AQVQOYCLTCCBEI-FYYLOGMGSA-N 479.474 4.116 0 50 JIAA CSc1nc2ncnc(N(C)Cc3cccc(Br)c3OCC(C)(C)O)c2s1 2325825205 INOCYVDOYJCHBC-UHFFFAOYSA-N 469.430 4.357 0 50 JIAA CS(=O)(=O)c1ccccc1-n1cc(NC(=O)N2CC[C@@](F)(c3ccc(C(F)(F)F)cc3)C2)cn1 2325827576 KLLBSJXNJAGEDU-NRFANRHFSA-N 496.486 4.397 0 50 JIAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1Br 672574 JFSGBAHAFYZDPH-UHFFFAOYSA-N 467.385 4.131 0 50 JIAA Cn1nc(C(=O)Nc2ccc(Br)cc2)cc1C(=O)Nc1ccc(Br)cc1 686958 VBHCPQXRNCHINY-UHFFFAOYSA-N 478.144 4.450 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 1091313 XVANGNRJBSYQCD-UHFFFAOYSA-N 459.365 4.279 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccc(F)cc2)cc1 1118691 WNGOMTUCYCQNHA-UHFFFAOYSA-N 460.552 4.390 0 50 JIAA CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1cccc(Cl)c1Cl 1125955 ATFQZSQYESBUFS-UHFFFAOYSA-N 456.178 4.383 0 50 JIAA CCOc1cc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc(OCC)c1OCC 1159910 DSYKDRZZSRFADO-UHFFFAOYSA-N 466.943 4.361 0 50 JIAA COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 1188308 QESNQZPRAIDARK-HXUWFJFHSA-N 461.971 4.106 0 50 JIAA COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 3666269 FVBGLQLPOLHORY-HXUWFJFHSA-N 452.576 4.385 0 50 JIAA C[C@@H](NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)c1cnn(-c2ccccc2)c1 11963686 COCAQYRTHXMHET-HXUWFJFHSA-N 467.577 4.234 0 50 JIAA CC(C)C[C@@]1(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)NC(=O)N(CCc2cccs2)C1=O 11972437 BCYDSBHNTZIKOG-MHZLTWQESA-N 497.661 4.311 0 50 JIAA C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 12021439 BRFGNUBNNFAYGR-OAHLLOKOSA-N 467.545 4.320 0 50 JIAA O=C(CCC1CCCC1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12156201 JVTNGQJQNPYMNP-HHHXNRCGSA-N 494.661 4.342 0 50 JIAA CN(CC[C@H]1CCCCO1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12163864 MAUMFARQXDLDJR-KBMIEXCESA-N 461.002 4.087 0 50 JIAA COc1cccc(Cc2nc3cccnc3n2C2CCN(C(=O)Cc3c(C)noc3C)CC2)c1 12218998 VJDOOULHKMHGRW-UHFFFAOYSA-N 459.550 4.042 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2cc3ccccc3n2C)CC1)N(C)C(=O)Cn1cccn1 12243084 VSBVQCFNXOOZHU-HHHXNRCGSA-N 497.643 4.305 0 50 JIAA CCCCCCN(CCCCCC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 13960545 SQXBBSDBTKKHBP-OAQYLSRUSA-N 454.681 4.118 0 50 JIAA 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JIAA O=C1[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 668123 QSHISEQJQUDMGU-CCQQUTMYSA-N 474.310 4.085 0 50 JIAA COc1ccc(CCNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1OC 845362 NTHJFGSGJYQINT-UHFFFAOYSA-N 476.480 4.466 0 50 JIAA Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c1 1146981 LGDBJTSWZCWZDS-UHFFFAOYSA-N 481.393 4.359 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 1219289 WQMQIHSPHLBSHG-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1 1232113 IQLNVJBSOQXWAD-INIZCTEOSA-N 460.770 4.106 0 50 JIAA CCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CCCC)c5ccccc54)c(=O)n3n2)cc1 1806377 OPSDAXCPKWVIPW-DQRAZIAOSA-N 474.586 4.062 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 2836754 BSHVXABXDKCVMN-HXUWFJFHSA-N 488.013 4.335 0 50 JIAA CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2)n1C 2842997 FFQYIMPZIZQADF-IBGZPJMESA-N 457.987 4.326 0 50 JIAA COc1ccc(CCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 2982058 COYGAZCTQZVQOU-UHFFFAOYSA-N 472.994 4.211 0 50 JIAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(OC(F)(F)F)c1)C2 14741033 PEEAWSCJCKWFFT-KRWDZBQOSA-N 450.505 4.075 0 50 JIAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14742732 HRIKHHAXUDBWCO-PGRDOPGGSA-N 494.592 4.020 0 50 JIAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3ccc(-c4ccco4)cc3)CC2)C1=O 14752911 CUMYCOYOJUYORT-UHFFFAOYSA-N 473.573 4.392 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCCOc2ccc(Cl)c(C)c2)c1 16399854 LEZKYTKVHUMZBN-UHFFFAOYSA-N 469.003 4.485 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3cnn(C)c3)ccc2c1NC(=O)c1ccccc1Cl 64131607 XFIWRXHVHVXHIM-UHFFFAOYSA-N 483.981 4.354 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)c1 239038384 DBHKTQLGYSTHKU-MVPFYTHOSA-N 474.557 4.188 0 50 JIAA NC(=O)[C@@H]1CCCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)C1 253415724 GNLGDBFKWAPESU-LBVIRSNLSA-N 468.648 4.130 0 50 JIAA 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CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(=O)OC)c1 687587 FWCRTQTWESOVIU-UHFFFAOYSA-N 460.943 4.048 0 50 JIAA O=C(CN1CCCCC1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1 755012 LIVQCRLVWMQJAD-NRFANRHFSA-N 466.383 4.489 0 50 JIAA COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1 1208422 JFVPMRRAUUBHGE-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1Cl 3624571 XWIOSDLWPCMRLH-IAQYHMDHSA-N 499.416 4.343 0 50 JIAA Cc1ccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1C 8601717 LHBCEYXUUHTKFB-UHFFFAOYSA-N 478.039 4.079 0 50 JIAA CCOc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 11869747 MFEBQNBLFCEBMY-GGAORHGYSA-N 468.594 4.124 0 50 JIAA COc1ccc(C2(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4cncs4)C3)CCCC2)cc1 11912842 WLQSTDOOIHOYOZ-UHFFFAOYSA-N 490.629 4.182 0 50 JIAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2CCC[C@@H](C)C2)c1 12041543 HWWNWXMENFBPOZ-OAQYLSRUSA-N 491.632 4.398 0 50 JIAA COc1cccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(C)=O)[C@@H]3OCc2ccccn2)c1 12052964 FPSQUMDIQHKESU-SXOMAYOGSA-N 485.584 4.040 0 50 JIAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)ccc1OC 12156259 CTXBKOXNZHUEJV-XMMPIXPASA-N 463.622 4.045 0 50 JIAA COc1cc(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1OC 12157235 PBUXKUSGVQXZRM-MUUNZHRXSA-N 479.573 4.394 0 50 JIAA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3ccc(F)cc3F)CC2)C(=O)N1CCc1cccs1 14888312 SMQYBJCBKWQZMX-AREMUKBSSA-N 496.583 4.323 0 50 JIAA Cc1ccccc1-c1ccc(CN2CCc3nnc(CNC(=O)COc4ccccc4)n3CC2)cc1 23129753 CDTMEZMLMOTLLY-UHFFFAOYSA-N 481.600 4.007 0 50 JIAA Cc1ccc([Sn](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 169818293 IYTDOHOTDDKRRS-UHFFFAOYSA-N 483.243 4.298 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4cccs4)c4sc(=O)[nH]c4S[C@H]23)cc1 238937195 UCNBVVAYWYZUQQ-CJXZMUHOSA-N 480.636 4.484 0 50 JIAA COc1ccc(-c2csc(C3=C(O)CN(CCNC(=O)c4cc5ccccc5n4C)C3=N)n2)cc1 252527728 DFEDDXWWRXRHJV-UHFFFAOYSA-N 487.585 4.302 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccccc1F 253425431 CXIHUFKLMQHIHF-QFIPXVFZSA-N 487.578 4.046 0 50 JIAA O=C(c1ccc(CF)cc1)N1CCCCC[C@@H](N=c2[nH]c(-c3cccnc3)nc3c2CCC3)C1 1875359188 XMSYDFOUQABLPT-JOCHJYFZSA-N 459.569 4.416 0 50 JIAA CCCCc1oc2ccccc2c1C(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1 2325711287 JILRPINSNHCOJP-UHFFFAOYSA-N 469.607 4.354 0 50 JIAA O=C(Nc1cc(F)cc(-c2nn[nH]n2)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1 2325871696 VPEAYVWSWGJUJL-GKCIPKSASA-N 468.920 4.071 0 50 JIAA C[C@@H](Sc1nc(CC(=O)N(Cc2cccnc2)c2ccc(Br)cc2)cs1)C(N)=O 2325876481 WTVQNIGHLZPSMN-CYBMUJFWSA-N 491.436 4.042 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NC2CCCCC2)c(Cl)c1)c1ccccc1 1077519 JVFXPFRAGGOPRQ-INIZCTEOSA-N 450.988 4.207 0 50 JIAA CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 3016969 NUDZQVCPVWSMGJ-UHFFFAOYSA-N 483.565 4.190 0 50 JIAA CCOC(=O)c1csc(CCNC(=O)C2CCN(c3nc(C)c4cc(C(C)C)ccc4n3)CC2)n1 11965458 GGFFVLHTPQLADM-UHFFFAOYSA-N 495.649 4.270 0 50 JIAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccc3c(c1)OCO3)C2 12078457 UVLBXEOHZWZCBJ-QFIPXVFZSA-N 498.988 4.294 0 50 JIAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)cc2)c1)C1CCOCC1 12150904 NBMRJQZRKCCXHP-NRFANRHFSA-N 498.587 4.134 0 50 JIAA Cc1ncccc1C(=O)NCc1nc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)oc1C 12246655 HSFVQYRVWKDTOR-UHFFFAOYSA-N 480.521 4.223 0 50 JIAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2 14731782 CTWIBZMUXMIDER-KRWDZBQOSA-N 482.572 4.028 0 50 JIAA COc1cccc(C[C@]2(CCC(=O)N3CCC(c4nc5ccccc5o4)CC3)CCC(=O)N2)c1 14973106 ZUJKDAPEXLFDTD-HHHXNRCGSA-N 461.562 4.214 0 50 JIAA COc1ccccc1CCN[C@H]1CCc2c(sc3ncn(Cc4cccc(F)c4)c(=O)c23)C1 14990579 DBJPECHZLJDJKG-FQEVSTJZSA-N 463.578 4.344 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N(C)[C@@H](C)c2ccc3c(c2)OCCO3)CC(=O)N(C2CCCC2)C1=O 14996011 APQWHEJXGDMIHI-AFJIDDCJSA-N 490.600 4.315 0 50 JIAA CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)c1 15321242 KEQOFIIGSUQYIE-HSZRJFAPSA-N 489.503 4.369 0 50 JIAA O=C(CN1CCCCC1)Nc1cc(C(F)(F)F)cc(NC(=O)CN2CCCCC2)c1Cl 15768426 UYVIUZBGDVGTLC-UHFFFAOYSA-N 460.928 4.208 0 50 JIAA CN1CCC(N(C)C(=O)Nc2ccc(-c3ccc(NC(=O)N(C)C4CCN(C)CC4)cc3)cc2)CC1 40545855 JSEJFEDVZDDWSB-UHFFFAOYSA-N 492.668 4.469 0 50 JIAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 96024487 OCNSAYQJDKJOLH-AHTXBMBWSA-N 467.002 4.062 0 50 JIAA in-vitro CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1 113676839 BBTFKAOFCSOZMB-UHFFFAOYSA-N 472.501 4.395 0 50 JIAA investigational O=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(Br)cc1 245380762 KTYGOTSDLJBQBF-PWCQDKJGSA-N 478.342 4.268 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc21 253407834 KFNKYHDMAQGOCD-VWLOTQADSA-N 490.648 4.395 0 50 JIAA Cc1csc2nc(COC(=O)c3ccc(NC(=O)c4ccccc4Br)cc3)cc(=O)n12 8606011 HOPZQTVSCRFSLX-UHFFFAOYSA-N 498.358 4.436 0 50 JIAA O=C1Nc2ccccc2/C1=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1 9334926 VWHSXBULJCBDTI-LGMDPLHJSA-N 491.288 4.483 0 50 JIAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)Cn1cnc2ccccc21 11913075 OCFVSHIXEORCHV-UHFFFAOYSA-N 479.540 4.497 0 50 JIAA COc1cc(CNC(=O)CC[C@@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)cc(OC)c1OC 12035435 LYPOXLHAFZHVCN-NDEPHWFRSA-N 476.573 4.154 0 50 JIAA CC(C)CC[C@@]1(C2CCN(C(=O)/C=C/c3cccs3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12218698 VBHBRUGCVKJBSB-MXINKLCTSA-N 480.634 4.322 0 50 JIAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)CCC1CCCCC1)CC2 14535527 WVDLAXKPLDJSNO-UHFFFAOYSA-N 469.655 4.267 0 50 JIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccco3)cc12 14750535 WOKGKISGLAXKSJ-QAPCUYQASA-N 454.527 4.192 0 50 JIAA COc1cc(C[C@]2(CCC(=O)NCCc3nc(-c4ccccc4)cs3)CCC(=O)N2)ccc1F 14883178 IXXVSWKPTXHYKT-SANMLTNESA-N 481.593 4.288 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)N2CCC(Oc3cccnc3)CC2)Cc2ccccc2O1 15007510 BNWDUANLWOTJDQ-HHHXNRCGSA-N 473.573 4.096 0 50 JIAA CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 20168632 NLLDVLHPFAQCCI-AWEZNQCLSA-N 492.648 4.463 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H]2CC(=O)c4ccccc42)O3)n1 20781132 HSWFZFRMXUXKPA-CRAIPNDOSA-N 465.962 4.309 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)cc2F)CN1Cc1cccc(Cl)c1 32529826 JYJGRKXHWZEZEX-UPVQGACJSA-N 470.951 4.062 0 50 JIAA CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1 36966109 WJUNQSYQHHIVFX-UHFFFAOYSA-N 480.421 4.472 0 50 JIAA in-vivo O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1)N1CCC[C@H](c2ccccc2)CC1 39551168 OCMMYOGVLBLEST-FCHUYYIVSA-N 471.601 4.458 0 50 JIAA COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCO4)cc1 219344555 XHHPFYOOBBJDDE-UHFFFAOYSA-N 490.899 4.262 0 50 JIAA O=C1CN(C(=O)CCC(=O)N2C[C@H](c3ccccc3)O[C@@H](c3ccc(F)cc3)C2)c2ccccc2N1 1875256269 VQFBFSLHXTVHOY-JWQCQUIFSA-N 487.531 4.232 0 50 JIAA CN(C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cc(Br)cc(C(F)(F)F)c1 1875317943 HBFYHUNWFNNSFP-CQSZACIVSA-N 455.274 4.479 0 50 JIAA O=C(N[C@H]1CCN(c2ccccc2Br)C1)[C@@H]1CCCN(c2ncnc3sccc23)C1 1875339306 ZREUXCKJBWLISQ-CVEARBPZSA-N 486.439 4.065 0 50 JIAA CCCc1c(C(=O)N[C@H]2CCCN(C(=O)C3(O)CCC(CCC)CC3)C2)cnn1C1CCCC1 2325829715 QLYZSYMEQOFGOU-NOSKCJGJSA-N 472.674 4.393 0 50 JIAA O=C(O)c1oc2ccc(Br)cc2c1CN(CCO)Cc1cnn(Cc2ccccc2)c1 2325851552 BYYLGJXHJAPMIW-UHFFFAOYSA-N 484.350 4.133 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1[C@H](C(=O)OC)CC2 622373 XFCGJEZYCMNNFU-GOSISDBHSA-N 465.527 4.422 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cn(C)nc3C)n2)cc1 920547 IBMPXWQACTZKTO-UHFFFAOYSA-N 451.474 4.334 0 50 JIAA COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 1133902 NONLMVQMOKSELU-UHFFFAOYSA-N 464.499 4.383 0 50 JIAA Cn1c(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)nnc1-c1ccncc1 1145050 BWEWIKIIXCPEBE-UHFFFAOYSA-N 472.290 4.389 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)Nc1cccc(F)c1 1177138 ZLZGAEHSRHBMBQ-UHFFFAOYSA-N 491.382 4.460 0 50 JIAA CCOc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1185136 VBCSGIVHEJYHOC-UHFFFAOYSA-N 458.967 4.250 0 50 JIAA COC(=O)c1c(NC(=S)Nc2cc(OC)c(Cl)cc2OC)sc(C(=O)N(C)C)c1C 2857080 UIDIRNRYIDDRPS-UHFFFAOYSA-N 471.988 4.024 0 50 JIAA CCOC(=O)c1sc(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccccc2)c(C(=O)OCC)c1C 8397015 GKRYBLKTIDPLIT-HXUWFJFHSA-N 484.530 4.054 0 50 JIAA O=c1c2c3c(sc2n2c(S)nnc2n1Cc1ccccc1)CN(Cc1ccccc1)CC3 8934300 AJIJRRVOKLVRAM-UHFFFAOYSA-N 459.600 4.001 0 50 JIAA COC1CCN(C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@H]4CCCO4)n(C)c23)CC1 11911813 DIYMRBBCORYCIO-JOCHJYFZSA-N 468.598 4.195 0 50 JIAA O=C1c2cccc(N3CCN(Cc4cccn4-c4ccccn4)CC3)c2C(=O)N1Cc1cccc(F)c1 11968049 SLBSAKJSKUEURX-UHFFFAOYSA-N 495.558 4.130 0 50 JIAA O=S1(=O)CC[C@H](CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)C1 12242883 YNJNLORIFQFZIX-QGZVFWFLSA-N 460.596 4.069 0 50 JIAA CCOC(=O)C[C@@H](NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O)c1ccccc1Cl 12413272 NLTNGKBSYZGDMP-JOCHJYFZSA-N 492.959 4.434 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NC[C@@H]3CC=CCC3)cnc21 14540819 QCXRCRUXMGKQME-MRXNPFEDSA-N 452.511 4.083 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccoc3)cnc2n1C[C@H]1CCCO1 14745509 CQCJRWNXNUNLQM-HXUWFJFHSA-N 474.517 4.459 0 50 JIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)CC2 14888551 WYXAGZGOUVIXLF-JOCHJYFZSA-N 451.998 4.144 0 50 JIAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1ccc2ccccc2c1 14995632 VTPQCXCWLQXDQB-VXKWHMMOSA-N 456.464 4.405 0 50 JIAA COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1 20294307 ZIMYKPVCLNTUNS-UHFFFAOYSA-N 491.438 4.062 0 50 JIAA O=C(c1ccccc1)N1CCC(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)CC1 169755738 RFISJPMFQBVSIG-UHFFFAOYSA-N 476.552 4.209 0 50 JIAA CC(C)(C)c1cc(-c2cn([C@H]3CC[C@@H](C(=O)N4CC5(CCC5)C[C@@H]4CC(=O)O)CC3)nn2)on1 1875353947 LMYNGQNIDRRUDK-KSZLIROESA-N 469.586 4.208 0 50 JIAA O=C(CN(CCO)C[C@@H](O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1C(F)(F)F 2325860548 LCGPNPMLTDGEDK-QGZVFWFLSA-N 495.723 4.088 0 50 JIAA CCOc1ccc2nc(NC(=O)CSc3nnc4c5ccccc5n(C)c4n3)sc2c1 1062202 VQXKZXMJOOSHRU-UHFFFAOYSA-N 450.549 4.256 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)cc1 1193583 CXTVBQRFYINUBS-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2I)cc1 8452357 BMUQINYWPXPAPZ-UHFFFAOYSA-N 456.283 4.474 0 50 JIAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1 8671976 YQPUYLHELZMEPT-UHFFFAOYSA-N 491.020 4.424 0 50 JIAA CCOC(=O)c1cnc(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1N 9235801 QRIVIYGJCASKRA-UHFFFAOYSA-N 466.607 4.434 0 50 JIAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 9763225 NTVPFERNTYUASD-JOCHJYFZSA-N 491.931 4.493 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2cccc(Cl)c2)C3)n1 11912700 OOZRYMIKPVRVFR-UHFFFAOYSA-N 460.939 4.003 0 50 JIAA CCOC(=O)C1CCN(C(=O)c2cc(NC(C)=O)cc3nc(-c4cccc(OC)c4)n(CC)c23)CC1 12098123 YSBKJYVMSZYFDP-UHFFFAOYSA-N 492.576 4.106 0 50 JIAA Cc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(Cc4ccco4)c3=O)c(C)o2)cc1 12462036 FDYCATKFZSHTCN-UHFFFAOYSA-N 456.502 4.136 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 12865138 XOTRYEJCJPXVOE-UHFFFAOYSA-N 457.596 4.019 0 50 JIAA COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCC(C)C)C2)cc1OC 14750596 SSFKWMOIBQOFIO-WIOPSUGQSA-N 480.649 4.482 0 50 JIAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CCc2nc4ccccc4s2)CCO3)CC1 14957876 RXXFHOJSHHVRCP-UHFFFAOYSA-N 493.629 4.035 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)/C=C/c2ccccc2)CC1)N(C)C(=O)Cn1cccn1 14975545 UMJKLRRXAZLHDU-DEIPZHPTSA-N 470.617 4.213 0 50 JIAA CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2OC)CN1Cc1ccc2ccccc2c1 19744005 VQPATOGRNWWSHP-RPBOFIJWSA-N 461.606 4.034 0 50 JIAA COc1ccccc1CCC(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@@H]1CCCO1 20363277 BPZXSWKZKVKECZ-QFIPXVFZSA-N 491.588 4.179 0 50 JIAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCCc1nc(-c2ccc(Cl)cc2)cs1 253535811 FFUGQQKACINYGS-GOSISDBHSA-N 468.966 4.303 0 50 JIAA CC(=O)O[C@H]1C[C@@H](C(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]3[C@H](CC[C@H]4C[C@H](OC(C)=O)CC[C@@]43C)[C@@H]12 257348865 JMNKERZBPPNMPL-KYIIUUHJSA-N 476.610 4.249 0 50 JIAA C[C@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1nc(C(F)(F)F)n[nH]1 1465554812 WXVBVPREYBRBFC-VIFPVBQESA-N 453.812 4.007 0 50 JIAA Cc1c[nH]c(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c(C)c1=O 1857531076 UYKDUGSCYFOUDT-XMMPIXPASA-N 477.436 4.496 0 50 JIAA O=C(c1ccc(OC(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1ccc(F)c(Cl)c1)C2 1875326268 ONHLUCRGVVNLRF-UHFFFAOYSA-N 452.860 4.459 0 50 JIAA Brc1ccc(OCc2nnc(N3CC[C@H](C4CCC4)C3)n2C[C@H]2CCOC2)cc1 2325839972 KULBDDFOJXZSIN-AEFFLSMTSA-N 461.404 4.283 0 50 JIAA CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2sc3c(c2c1=O)CCCC3 731866 HZAXYVMLBUTHOV-UHFFFAOYSA-N 459.593 4.105 0 50 JIAA COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(Cl)c2)n1C 1064977 HXOOADLYGXBSJF-UHFFFAOYSA-N 473.986 4.006 0 50 JIAA CCCc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 1073346 OYRZNSMCCBYXAD-UHFFFAOYSA-N 459.571 4.432 0 50 JIAA COc1cc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc(Cl)c1OC 1168984 RVHDIRXZQQVNOC-HXUWFJFHSA-N 458.927 4.375 0 50 JIAA Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1Cl 1252762 NEZNIJAPFHJFTB-UHFFFAOYSA-N 462.406 4.230 0 50 JIAA CCC(CC)COC(=O)C1=C(C)NC(=O)C[C@@H]1c1cc(OC)c(OC)cc1Br 9560007 KYCAEYOWBVUHCX-OAHLLOKOSA-N 454.361 4.323 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCCc3cccs3)CC2)cc1 12242853 MLIFJWXXVNCUBG-UHFFFAOYSA-N 477.674 4.459 0 50 JIAA CN(Cc1nc2ccccc2s1)[C@H]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 14531701 USGGHTNCGHBVNU-FQEVSTJZSA-N 471.630 4.218 0 50 JIAA COc1ccc([C@@H](C)NC(=O)c2cc(NC3CCCCC3)cc(S(=O)(=O)N(C)C)c2)cc1 14541520 XLXVUNMTAIBJDL-QGZVFWFLSA-N 459.612 4.181 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)CC3CCCC3)CC2)NC(=O)N(Cc2ccccn2)C1=O 14882358 LOWYGYKQEZPFKM-AREMUKBSSA-N 454.615 4.127 0 50 JIAA COc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@H](C)c3cccc4ccccc34)c(=O)[nH]2)CC1 20910174 SVURBMCTNPXKBK-OAQYLSRUSA-N 496.611 4.350 0 50 JIAA CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691804 XPYWFFWHGHZAHT-PKTZIBPZSA-N 452.551 4.062 0 50 JIAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([C@H](O)c2cccnc2)CC1 39466698 GSOUIKKBECIEAF-XCZPVHLTSA-N 475.564 4.129 0 50 JIAA Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O 62260316 WFSLJOPRIJSOJR-UHFFFAOYSA-N 489.539 4.145 0 50 JIAA in-vitro Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCCc5ccccc5)CC4)c3CO2)cc1 169758940 HHESYOIGWRFJBL-AREMUKBSSA-N 486.616 4.064 0 50 JIAA COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@@H]2C2CCCCC2)C1=O 230130762 WBVKHQKSXSTCGO-XUVXKRRUSA-N 454.548 4.102 0 50 JIAA O=C1c2ccccc2-c2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc21 238901131 LDGAUBLXPYAFOD-WPFQWDPVSA-N 488.543 4.255 0 50 JIAA CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239309565 HSBGDQRPMLKVIF-GYVCTLSKSA-N 490.383 4.187 0 50 JIAA O=C(c1ccccc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 252694850 QUGCUCOKYHBCCE-LXEATBNUSA-N 483.955 4.355 0 50 JIAA biogenic Cc1ccc(C2=CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 758706600 JGMMVOKMVKKUCJ-NDEPHWFRSA-N 453.542 4.231 0 50 JIAA O=C(C[C@]12CCCC[C@H]1C2(F)F)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288309 WLGUKPHRVLJTMK-NFHUAXAMSA-N 452.509 4.310 0 50 JIAA CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCN(C[C@@H](C)O)[C@@H](CC)C2)cc1 1875325365 MKVHHLAOVSMZRE-LYCXSAEVSA-N 486.660 4.478 0 50 JIAA O=C(c1c(Cl)c(Cl)cc(Cl)c1Cl)N1CCC(O)(c2cn(-c3ccncc3)nn2)CC1 1875357928 BSWQIKADJLCWNL-UHFFFAOYSA-N 487.174 4.400 0 50 JIAA CC(C)c1ccoc1C(=O)N1C[C@H](F)[C@H](NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)C1 2325827944 UYVDINADLASGDS-OAUYIBNBSA-N 457.329 4.456 0 50 JIAA COc1ccc2c(C)c(C(=O)N3CCCCN[C@H](c4ccccc4)CC(=O)NCCC3)oc2c1OC 2356162274 FPJXHRMNSXWVSG-QFIPXVFZSA-N 493.604 4.222 0 50 JIAA Cc1ccnc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 1102571 NZGIEEJYSBFADC-UHFFFAOYSA-N 452.605 4.386 0 50 JIAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1Cl 2851405 BZBUPEVECYOKFK-UHFFFAOYSA-N 495.384 4.498 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(OC)c(C)c3C)CC2)[C@H]1OCCOC 11788471 UMVWMKOYQFAPMU-IZLXSDGUSA-N 480.649 4.458 0 50 JIAA C[C@@H](Cc1cncs1)NC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 12244901 PTKFTHXXHNJLCN-SFHVURJKSA-N 456.637 4.134 0 50 JIAA COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 12420959 VZZQGYIEVFTSFW-NKPLSRDGSA-N 484.593 4.028 0 50 JIAA biogenic,in-vitro CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H](C)Cc3ccccc3F)cnc21 14532561 ACLRYDWUPCZGFF-DOTOQJQBSA-N 468.529 4.000 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(Cc1cccc3ccccc13)CC2 14888376 JKFMXWXIBHDNCF-UHFFFAOYSA-N 493.607 4.267 0 50 JIAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NC[C@H](c3ccccn3)N3CCOCC3)CC2)c1 22917780 VGOLJLOWHJFDHV-MUUNZHRXSA-N 491.680 4.232 0 50 JIAA CC(C)[C@@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)c1nc2ccccc2[nH]1 206246481 SXSNGSDVRZLMBS-RNODOKPDSA-N 495.381 4.068 0 50 JIAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(-c5ccc(F)cc5)c4n3)c(O)c(C)c2oc1=O 1857526795 YPDLHWVQHYVIOL-UHFFFAOYSA-N 459.433 4.030 0 50 JIAA Cn1c(=O)ccc2ccc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc21 1875307344 ARRJYIWOAOSPRU-UHFFFAOYSA-N 464.875 4.461 0 50 JIAA O=C([C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@H]1c1cc(F)cc(F)c1F 2325877133 JYZXZJYQMSBMTD-YDHSSHFGSA-N 464.484 4.497 0 50 JIAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)ccc1OCc1ccccc1 703541 UTGUMJCGRJHVAJ-QHCPKHFHSA-N 460.559 4.101 0 50 JIAA Cc1ccc(OCC(=O)NC(=S)Nc2ccc(I)cc2C)cc1C 1164829 IOIVROJQDAEOER-UHFFFAOYSA-N 454.333 4.108 0 50 JIAA O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Br)C1c3ccccc3C2(C(=O)O)c2ccccc21 1221189 ZFAGYUFCLGUEKF-IYZJKTGWSA-N 474.310 4.085 0 50 JIAA O=C(c1ccc(N2CCCCC2)cc1)N1CCOc2ccc(CN3CCCC[C@@H]3CO)cc2C1 12161649 CEMHZMCNOFPWBL-AREMUKBSSA-N 463.622 4.059 0 50 JIAA COC(=O)c1sc2nc(CN3CCN(c4ccccn4)CC3)ccc2c1NC(=O)c1ccsc1 12219176 NPIZCFBHRFHTJE-UHFFFAOYSA-N 493.614 4.114 0 50 JIAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 14887417 OVPZKWZIQZSZAX-MYYSRTQBSA-N 478.570 4.029 0 50 JIAA COc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)/C=C/c3ccccc3Cl)C2)cc1 14997444 JBQLAXRMQBYUBG-CTNBLBAUSA-N 452.982 4.444 0 50 JIAA CCOC(=O)N1CCN(Cc2cccc(OC3CCN(C(=O)c4sccc4C)CC3)c2)CC1 20295331 FHPKBOKBBBUMQK-UHFFFAOYSA-N 471.623 4.014 0 50 JIAA CCn1c(SCC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 20602334 BJMOYXGMSRESBW-VCBZYWHSSA-N 487.935 4.174 0 50 JIAA O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758654 JPVLRCOZNCCCEF-QHCPKHFHSA-N 496.970 4.116 0 50 JIAA COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1cccc(Cl)c1 239310032 HZNPGMWSBVSESB-MISYRCLQSA-N 470.957 4.021 0 50 JIAA COc1ccccc1Oc1c(C)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc2c1=O 253388040 YOVLRUXFHZPEBA-IYARVYRRSA-N 495.528 4.288 0 50 JIAA biogenic COc1ccccc1-c1nnc(CC(=O)Nc2ccc3ccn(Cc4ccc(CO)cc4)c3c2)o1 1875279432 FFZYOXKXMYGUAJ-UHFFFAOYSA-N 468.513 4.422 0 50 JIAA Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCC[C@@H]2c2cc(F)cc(Br)c2)c1 1875308924 IDUDNNGIKCJWJX-QGZVFWFLSA-N 490.416 4.134 0 50 JIAA CC(=O)N1CCc2cc(-c3cn(C[C@H](O)CO[C@H](c4ccccc4)c4ccc(C)cc4)nn3)ccc21 1875352580 MDDDNOYJEVVWEN-LITSAYRRSA-N 482.584 4.330 0 50 JIAA CN(C(=O)c1c(F)ccc2ccncc12)[C@@H]1CCCN(C(=O)c2ccnc(F)c2Cl)CC1 1875383541 YHYRPMHYJKAGEK-OAHLLOKOSA-N 458.896 4.328 0 50 JIAA O=C(COc1ccc(Br)cc1)Nn1c(-c2ccc(Br)cc2)csc1=O 622923 LBHKCHKZKXCLQG-UHFFFAOYSA-N 484.169 4.251 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccccc2)cc1Cl 1058759 DFPKFGYGISVTNS-UHFFFAOYSA-N 462.930 4.317 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)Cc2ccccc2)cc1C 1079158 IFELIKVDUSWMJE-UHFFFAOYSA-N 466.559 4.036 0 50 JIAA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)nc1C 1111672 UIRSCZMSNPGKDX-QGZVFWFLSA-N 450.447 4.233 0 50 JIAA CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Br)cc3)cc12 1211148 QISMQYJWGGATLU-UHFFFAOYSA-N 450.310 4.448 0 50 JIAA CCN1CCN(c2nc3cc4c(cc3cc2CNCc2ccc(C(F)(F)F)cc2)OCO4)CC1 11982094 UOMDOGVORYYRMV-UHFFFAOYSA-N 472.511 4.414 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc4c(c3)CCO4)CC2)N1Cc1ccccc1 14755665 GRFWBISBBCFRCR-UHFFFAOYSA-N 482.584 4.016 0 50 JIAA COc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC 16193463 OUNGUIDVXTURCA-UHFFFAOYSA-N 466.456 4.222 0 50 JIAA Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19770884 RGQZQVQRKSNVPN-UHFFFAOYSA-N 477.674 4.459 0 50 JIAA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 36371996 WGNIKHUCDAWZRV-RSAOLVJMSA-N 476.610 4.107 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC([C@H](O)c2cccnc2)CC1 39468434 QLWHVNYQJZDFPT-PXJZQJOASA-N 471.601 4.380 0 50 JIAA CCOc1cc(C(=O)N2CCN(c3cc(-c4cccs4)n[nH]3)CC2)cc(OCC)c1OCC 169753216 CSJGXQVCLIMTDO-UHFFFAOYSA-N 470.595 4.297 0 50 JIAA Cc1cc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)c2c(C3CC3)noc2n1 1875254891 SHIXLEJGIITGDA-AUUYWEPGSA-N 472.948 4.393 0 50 JIAA COc1ccc(NCc2c[nH]nc2-c2ccc(Br)cc2)cc1-n1nnnc1C1CC1 1875319475 DPTYRSHIPLGRLW-UHFFFAOYSA-N 466.343 4.313 0 50 JIAA COc1cc(CCc2cc(NS(=O)(=O)c3ccccc3C(C)(F)F)n[nH]2)cc(OC)c1 1875335822 IPOTXXLCONMFQQ-UHFFFAOYSA-N 451.495 4.125 0 50 JIAA Cc1cc(-c2cc(=NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)[nH][nH]2)ccn1 2325875159 IRQJIHOAZSDJKW-UHFFFAOYSA-N 463.607 4.243 0 50 JIAA O=C(O[C@H](c1ccc(Br)cc1Cl)C(F)(F)F)c1ccc(-n2[nH]c(O)nc2=O)cc1 2325877115 JOQBCHTWSWTHKB-CYBMUJFWSA-N 492.635 4.143 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 647183 XJONITMKCCXTCB-UHFFFAOYSA-N 499.316 4.211 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1154635 QOFXPCOBINJLFX-UHFFFAOYSA-N 486.977 4.265 0 50 JIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cc(OC)ccc1OC 1460062 NSZRGGLUQPTWQU-UHFFFAOYSA-N 469.509 4.336 0 50 JIAA CCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2 2822758 GIXBDZLLTCDMPN-HSZRJFAPSA-N 480.546 4.419 0 50 JIAA COc1cc2cc(CNCc3c(C)nn(C)c3C)c(=O)n(CC3CCCCC3)c2cc1OC 11966100 YTZWPAMXVNWQRL-UHFFFAOYSA-N 452.599 4.239 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2cccs2)c1=O 12051595 IJKXRBAUGVVLHU-HXUWFJFHSA-N 493.629 4.301 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2cc3ccccc3[nH]2)c2c(c1)ncn2Cc1ccc(F)cc1 12056215 FMZNULBNUUDBLR-UHFFFAOYSA-N 485.519 4.220 0 50 JIAA COC(=O)c1cc(CNC(=O)c2cccc(N(C)C)c2)cc(NC(=O)c2ccccc2Cl)c1 12080228 DMELYMSIZNYPKA-UHFFFAOYSA-N 465.937 4.375 0 50 JIAA COc1ccccc1-n1c(=O)n(Cc2cccc(C(F)(F)F)c2)c(=O)c2c(C)cc(C)nc21 12446466 NIUGPYRYDOSRAC-UHFFFAOYSA-N 455.436 4.240 0 50 JIAA CCOc1ccccc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(SC)cc1 13896660 QZZXGDHYHIRKCW-UHFFFAOYSA-N 462.637 4.261 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1 13982375 SDUAWRFBHRAFBM-UHFFFAOYSA-N 479.402 4.169 0 50 JIAA in-vitro COc1cccc(CO[C@@H]2CN(Cc3ccc4cccnc4c3)CC(=O)N(Cc3ccccn3)C2)c1 14543598 ICFKXXAWFDDLTC-HHHXNRCGSA-N 482.584 4.068 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(C2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)C1 14980394 QVIXZSKJKZALSO-XMMPIXPASA-N 494.655 4.305 0 50 JIAA COc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2I)cc1 16212210 HQYOPVJSMGCMQV-CPNJWEJPSA-N 488.281 4.302 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(C)cc2C)cc1 16319485 PVIDYGUQUCJCOK-UHFFFAOYSA-N 491.657 4.152 0 50 JIAA COc1ccc(C(=O)N2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1OC 19723132 WAFVBSGVCRKBFW-UHFFFAOYSA-N 476.573 4.249 0 50 JIAA Sc1nnc(-c2cccc(COc3ccc(Br)cc3)c2)n1CCCN1CCOCC1 20028595 GOZPFJPOKCTSJW-UHFFFAOYSA-N 489.439 4.298 0 50 JIAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 239284840 CDPOFXVLELFQGF-RYQLBKOJSA-N 498.347 4.226 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]23)cc1Cl 239309429 HPMFRSLVILBDQY-IJGSWGLGSA-N 495.362 4.337 0 50 JIAA C[C@H](OC(=O)CSc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc(N2CCCC2)cc1 856906700 FURYANFOBNYPIO-AWEZNQCLSA-N 453.486 4.363 0 50 JIAA CCCN1CCC[C@H]1c1nc(COc2ccc(C(C)(C)C)cc2)nn1-c1ccc(S(N)(=O)=O)cc1 1875348293 MIVZXKWMPMNPRJ-QHCPKHFHSA-N 497.665 4.338 0 50 JIAA O=C1C[C@@H](c2nc(CCn3ccnc3)nn2-c2ccc(Cl)c(Cl)c2)CN1Cc1ccco1 1875348919 HEJPMQBXEFGORI-OAHLLOKOSA-N 471.348 4.122 0 50 JIAA CNC(=O)c1cc(Oc2ccc(CNC(=O)N=c3cc(C)n(-c4cccc(Cl)c4)[nH]3)cc2)ccn1 1875353044 IRZKGRDOLQLIEI-UHFFFAOYSA-N 490.951 4.125 0 50 JIAA Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@H]2CCCC3(CCC3)O2)s1 2325828004 WFSCCKGOFYHGLC-SLFFLAALSA-N 451.592 4.036 0 50 JIAA CC[C@@H](Sc1nc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)nn2C)cs1)C(N)=O 2325851543 BNCWMZCGEBECIN-OAHLLOKOSA-N 483.541 4.100 0 50 JIAA COc1ccc(NC(=O)c2cc(Br)ccc2I)cc1OC 993876 QPSJVTPDHDCLSK-UHFFFAOYSA-N 462.081 4.323 0 50 JIAA CCn1ncc(CN(C)C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)c1C 1003163 XKENKGQOZAOOHJ-UHFFFAOYSA-N 454.481 4.140 0 50 JIAA COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)N(C)C)c1C 2754751 JFZFRVPYCNGYSX-UHFFFAOYSA-N 450.516 4.421 0 50 JIAA Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1 2778081 KONUAMOJRMZEJM-UHFFFAOYSA-N 488.230 4.114 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 2873756 KACZKMVTZSYKAM-CXAGYDPISA-N 450.442 4.264 0 50 JIAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccc(F)cc2)n1C 9304256 YIVVYGFNXYXVRA-UHFFFAOYSA-N 461.950 4.218 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCN(c3ccccc3)C[C@@H]2C)CC(=O)N(Cc2ccccc2)C1=O 11839044 AEHXFXSCNBIOEJ-DLLPINGYSA-N 495.623 4.319 0 50 JIAA CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCCOc4c(cccc4OC)C3)nc(C)c2c1 12244724 VUHTZRFXHINQFG-HSZRJFAPSA-N 476.577 4.126 0 50 JIAA COc1ccccc1CCNc1ncnc2sc(C(=O)N[C@@H]3CCOC(C)(C)C3)c(C)c12 12452233 RDDPZYQMYKPJRF-QGZVFWFLSA-N 454.596 4.350 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2 14741110 HGFIVSHETFSEBS-HXUWFJFHSA-N 484.522 4.164 0 50 JIAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)Cn3cncn3)C2)cc1)Cc1cccc2ccccc12 15068959 YIDYZQVZCRJIOH-XMMPIXPASA-N 483.616 4.381 0 50 JIAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2C(F)(F)F)c(OC)c1 16393203 KWYZPXIUTSMEQE-SFHVURJKSA-N 451.470 4.154 0 50 JIAA CCOc1ccc(-c2cc(C(=O)Nc3cn(CC)nc3C(=O)NCCOC)c3ccccc3n2)cc1 20215274 QKJFEZJKTFLUBZ-UHFFFAOYSA-N 487.560 4.145 0 50 JIAA O=C(O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169619906 NVFWZESBBLXBLJ-PSDYNGCUSA-N 489.953 4.336 0 50 JIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cccc(Br)c4)C3)[nH]n2)cc1 169776601 WKFLNCYEWRCHCU-GOSISDBHSA-N 455.356 4.247 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@H]3C2=O)cc1 245257376 YWELTKFKWZLDPF-POQOAFDUSA-N 499.350 4.345 0 50 JIAA COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2ccc(C)c(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)C1 252476748 AUQYQARBWHFDAW-PWRODBHTSA-N 496.007 4.345 0 50 JIAA Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)ccc21 253405016 IBRFEUMIZXJAJQ-SFHVURJKSA-N 470.456 4.231 0 50 JIAA biogenic Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCC(=O)Nc5ccc6nc(O)[nH]c6c5)(C4)C2)C3)cc1C 894017575 GULFSONKDOVFRF-YEQUHKRTSA-N 472.589 4.478 0 50 JIAA O=S(=O)(Cc1ccccc1CN1C[C@H]2CNC[C@]2(CCc2ccccc2)C1)c1ccccc1 1772808505 RYWBMNDZAHHMIE-IXCJQBJRSA-N 460.643 4.315 0 50 JIAA COc1cccc2c1CCc1c(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)n[nH]c1-2 1775972269 WBLRJTBEQVRWIU-NRFANRHFSA-N 492.579 4.354 0 50 JIAA O=C(NCc1csc(O)n1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302584 XDWACIJGZISZBF-HXUWFJFHSA-N 455.411 4.353 0 50 JIAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 1065411 NDELHAZBCMWPKK-UHFFFAOYSA-N 488.521 4.367 0 50 JIAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1Br 1218329 NOGVMHGHECYNAS-KRWDZBQOSA-N 450.720 4.378 0 50 JIAA O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1cccc2cccnc12 1457101 MLIMFGXTDMTMQM-ATEVHTGXSA-N 474.516 4.423 0 50 JIAA C[C@H](O)c1cc2c(cc1NC(=O)c1cnn3c1N[C@@H](c1ccco1)C[C@@H]3C(F)(F)F)OCO2 4195622 PUIFCMSZCUVAIO-DGVXXNCNSA-N 464.400 4.171 0 50 JIAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC([C@@H](O)c4cccs4)CC3)cc2)c1)c1cccnc1 11784311 GZAWEPVEYRPSDF-XMMPIXPASA-N 487.585 4.167 0 50 JIAA O=C1N[C@@](Cc2ccccc2Cl)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C(=O)N1CC1CC1 12037760 LUUQXMPEHJFZHN-NDEPHWFRSA-N 494.035 4.430 0 50 JIAA COc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)ccc1O 12133830 MLWKCRHCQKJXFN-AREMUKBSSA-N 462.638 4.398 0 50 JIAA Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CCN(Cc2ccc4nsnc4c2)CC3)cc1 14981671 CQNUHOZFDQVNRE-NRFANRHFSA-N 450.608 4.139 0 50 JIAA COCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1CCc1ccccc1Cl 14989330 VTYJZGASRXQCQI-UHFFFAOYSA-N 494.035 4.157 0 50 JIAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)C1 16115834 BSXYSUWEWGPJOQ-KBPBESRZSA-N 462.420 4.493 0 50 JIAA CN(Cc1ccc2nccnc2c1)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12 55576060 NNSGEABQIUXFSR-UHFFFAOYSA-N 450.546 4.182 0 50 JIAA Cc1cc(C)n(-c2ccc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)nn2)n1 65362140 ACORBNHYZHXHAN-UHFFFAOYSA-N 479.894 4.305 0 50 JIAA CN1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)C[C@H]1c1ccccc1 244574798 CRQRSVUCSIMAAD-NRFANRHFSA-N 451.640 4.291 0 50 JIAA O=C1NC(=O)[C@]2(Cc3ccccc3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 247875073 NLMAFLBVOBFTMF-MUXSNRJPSA-N 451.526 4.265 0 50 JIAA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(OCC(F)(F)F)cn2)[C@H](c2ccccc2)C1 1197648403 RKFUIJMWWGSMDP-IBGZPJMESA-N 465.472 4.457 0 50 JIAA O=C(c1ccc[nH]1)N1C[C@@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360930 NSMCNEYEWABEPF-MKPDMIMOSA-N 450.546 4.153 0 50 JIAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)N[C@H](Cc2ccccc2)c2nc[nH]n2)cc1 2049513344 CAEXCWFCZQWLHV-OAQYLSRUSA-N 484.512 4.131 0 50 JIAA COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)ccc1Cl 1091370 WYNGUAATYHVXBK-MSRUFZRRSA-N 485.923 4.266 0 50 JIAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccccc1Br 1114950 GTFNENUAHILHPG-UHFFFAOYSA-N 460.299 4.301 0 50 JIAA COc1ccc(C)cc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1118295 RFESAGVWLOYNRX-UHFFFAOYSA-N 450.866 4.081 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2cccc(C)c2)n1C 1139665 CMKJAEOAINXAIG-AWEZNQCLSA-N 473.986 4.007 0 50 JIAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1 1173149 FVXHIVUGDMGXQI-UHFFFAOYSA-N 450.358 4.323 0 50 JIAA O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(I)cc1 1181164 YBBWQMBKJBJPMB-UHFFFAOYSA-N 475.311 4.407 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(C(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1189030 AXWWMMOYGMSHAS-UHFFFAOYSA-N 472.950 4.385 0 50 JIAA Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(Cl)cc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O 4012611 QSBBCBUPYGHNCK-XMMPIXPASA-N 489.959 4.391 0 50 JIAA COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1cc(C)ccc1C)n2C 8591669 XNMJKGXKQVWKAR-UHFFFAOYSA-N 453.542 4.377 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)c2c(c1)ncn2CCc1ccccc1 11791482 HSBNFSQQAJOFRQ-GOSISDBHSA-N 474.536 4.494 0 50 JIAA CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 12048487 RTUPWDBBNSAOTK-QGZVFWFLSA-N 484.526 4.440 0 50 JIAA Cn1c2ccccc2c2cc(C(=O)N3CCC([C@@]4(C)NC(=O)N(Cc5ccncc5)C4=O)CC3)ccc21 12052641 IQPMLFBPZVJBHN-GDLZYMKVSA-N 495.583 4.089 0 50 JIAA COc1ccccc1CCC(=O)N(Cc1ccc(OC)c(OCC2(C)COC2)c1)C[C@H]1CCCO1 12154981 ONVCZVKHHLZZDT-HSZRJFAPSA-N 483.605 4.260 0 50 JIAA CC(=O)N1CCC(N2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)CC1 12245079 PUAUXIVNJOBNHJ-XMMPIXPASA-N 471.642 4.293 0 50 JIAA COc1cc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)ccc1O 14531080 KPMCRQCJEYFOEG-UHFFFAOYSA-N 494.636 4.074 0 50 JIAA COc1ccccc1[C@H]1CN(CCNC(=O)CSc2nc(C)cs2)Cc2ccccc2O1 14952893 MOLYAJKIOVSZDT-JOCHJYFZSA-N 469.632 4.304 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccccc1OC(F)F)CC2 14977732 JFWQSMNYOAFUDS-PKTZIBPZSA-N 476.589 4.371 0 50 JIAA CO[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)c1ccccc1 14998325 WBLGAWZAQBHPJR-RRPNLBNLSA-N 471.601 4.391 0 50 JIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccccc2)CC1 19758483 BMFYTJXTVRXEHG-UHFFFAOYSA-N 465.479 4.373 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cn2cnc3ccccc32)CC1 20598602 UZIKDPIANVLLHX-NDEPHWFRSA-N 484.648 4.060 0 50 JIAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1 23369881 WDNPRAKRASINBZ-DEOSSOPVSA-N 459.977 4.379 0 50 JIAA COc1ccc(Cl)cc1N1C[C@H](C(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)CC1=O 90590615 CASQLPGHZIVMRM-QGZVFWFLSA-N 495.967 4.122 0 50 JIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3OC)C2)c1 170615285 PLMBLYSMPOIAAG-QHCPKHFHSA-N 452.532 4.252 0 50 JIAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(O)ccc4Br)N(c4ccccc4)O[C@H]3C2=O)cc1 230078822 ZCRBJNOIEKTOBR-BHDDXSALSA-N 495.329 4.214 0 50 JIAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2n[nH]cc2C(=O)OC)cc1 912520555 BLCYECGVUDRLJC-UHFFFAOYSA-N 485.440 4.207 0 50 JIAA O=S(=O)(c1ccccc1)n1c(I)cc2cccc(Br)c21 1857783303 ZJTMYUXNIWRGEE-UHFFFAOYSA-N 462.106 4.245 0 50 JIAA COc1ccc(COC(=O)c2nnn(-c3ccccc3)c2C2CC2)c(Br)c1OC 1875258221 APPFDXFATWUBRE-UHFFFAOYSA-N 458.312 4.281 0 50 JIAA Cc1cc2ccc(C(=O)N[C@@H]3CC[C@H]4CN(C(=O)c5cc(F)c(Cl)cc5F)C[C@H]43)cn2c1 1875326958 NJZPABOVUZCBBR-GKIWIXTESA-N 457.908 4.460 0 50 JIAA C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1 1875386987 IIIMAJHNXHUPPG-QHCPKHFHSA-N 450.514 4.125 0 50 JIAA O=C(N[C@@H](C(=O)Nc1ccc(Br)cc1F)c1ccccc1)c1coc([C@@H]2CCCN2)n1 2325879802 IOJKQPKYFXFFQV-PKOBYXMFSA-N 487.329 4.111 0 50 JIAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Br)c1 676562 ASLHROVGNMUAAR-UHFFFAOYSA-N 481.412 4.204 0 50 JIAA O=C(NCc1ccc(-n2cccn2)cc1)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 1009156 RSOFCQMUMSSBBA-MJGOQNOKSA-N 456.428 4.252 0 50 JIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1F 1171363 UZNMUZHIYXLZDS-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1F)C(Cl)(Cl)Cl 1187900 WFOKASFVMZRTEV-HNNXBMFYSA-N 450.750 4.247 0 50 JIAA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccs1 1460090 RALJNBDTLUUGNV-YFYZNPQRSA-N 451.544 4.105 0 50 JIAA O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2879496 VLCOWJMJADINPX-UHFFFAOYSA-N 451.386 4.241 0 50 JIAA CC(C)CCn1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCCC[C@@H]2c2cccnc2)c1 11783539 UGLJSNAXRUZLLL-JOCHJYFZSA-N 452.599 4.185 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2cccc3cccnc23)c1 12218869 SQEHVBISDWUMFP-UHFFFAOYSA-N 489.553 4.061 0 50 JIAA C[C@H](CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)Oc1cccnc1 12452935 AXYBEKNQRIWOHD-GOSISDBHSA-N 480.572 4.288 0 50 JIAA Cc1ccc2[nH]c(C(=O)N3CCc4c(c(C(=O)N(C)Cc5cscn5)nn4CC4CC4)C3)cc2c1 14532293 BESHKENDNSPAMH-UHFFFAOYSA-N 488.617 4.010 0 50 JIAA O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1ccc(-c3ccccc3)cc1)CC2 14536329 VDTQZIICWOPTGO-UHFFFAOYSA-N 466.585 4.031 0 50 JIAA COC(=O)c1cc(Br)ccc1-c1ccc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)o1 16226212 IGIKWQKTHALDIL-UHFFFAOYSA-N 487.310 4.150 0 50 JIAA CC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 19741279 IGBTXUOQRFSGSN-NRFANRHFSA-N 455.990 4.473 0 50 JIAA CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 100015656 NDAZATDQFDPQBD-UHFFFAOYSA-N 465.550 4.125 0 50 JIAA in-man O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 728487311 QNIKLFLBLBQJMJ-BUHFOSPRSA-N 479.536 4.378 0 50 JIAA C[C@@H]1CN(C(=O)c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)OCc3ccccc3)cc2)C[C@@H](C)O1 917861143 LOBWRUZPKMGULA-REHUZNOOSA-N 479.577 4.066 0 50 JIAA O[C@H](CN1CCCN(C[C@@H](O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(C(F)(F)F)c1 2325703295 FPOXBJUCHAVGRR-NHCUHLMSSA-N 476.461 4.499 0 50 JIAA Brc1ccc(OCc2nnc(N3CC[C@@H](C4CCC4)C3)n2C[C@H]2CCOC2)cc1 2325839974 KULBDDFOJXZSIN-SJLPKXTDSA-N 461.404 4.283 0 50 JIAA CCCCn1c(=O)nc(O)c2cc(C(=O)Nc3ccc4nc(Cc5ccc(F)cc5)[nH]c4c3)cnc21 2325875173 JCTSFUAOFOALCS-UHFFFAOYSA-N 486.507 4.156 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCN(C(=O)OCC)C2 837684 COBGSJOMQWFDRC-UHFFFAOYSA-N 481.368 4.454 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCC2 919716 NCNIWAPIKKFPGN-YGRLFVJLSA-N 465.457 4.038 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C2CCCCC2)cc1Cl 1059976 ITRJZBZXRRBLDM-UHFFFAOYSA-N 480.970 4.039 0 50 JIAA Cn1c(Oc2cc(Cl)ccc2Cl)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 1108897 QWOUJCULLKVOSD-UHFFFAOYSA-N 465.724 4.235 0 50 JIAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(OC)c1OC 1245383 ZIGXMJPSFHDJET-ODLFYWEKSA-N 456.520 4.004 0 50 JIAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 3878009 NADNUSCSVAUUOM-OAHLLOKOSA-N 454.807 4.152 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](C)Cc2cccs2)c2c(c1)nc(-c1ccccc1)n2C 11912257 XKECXYDOIJOOTC-INIZCTEOSA-N 482.631 4.424 0 50 JIAA CCc1nc2cc(C(=O)N[C@H]3CCOC(C)(C)C3)cc(NC(=O)c3ccccc3OC)c2n1C 12079360 BVOUFDISMTYSSC-KRWDZBQOSA-N 464.566 4.084 0 50 JIAA Cc1nccn1CCC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 12199102 TXPRIUUMNLPASR-UHFFFAOYSA-N 450.514 4.390 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 14166371 FWPRKAFJDGHVPF-UHFFFAOYSA-N 466.559 4.178 0 50 JIAA O=C1C[C@@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2ccccc2Cl)C(=O)N1C1CCCC1 14886785 KOYKEUNTDRKAOU-DVECYGJZSA-N 472.010 4.490 0 50 JIAA CCOc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)ccc1OC 14987144 YLYBGUUKVROLIJ-FTJBHMTQSA-N 484.662 4.177 0 50 JIAA O=C(NCCCc1ccncc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 14994527 CKANAYJSSDYIDZ-UHFFFAOYSA-N 464.573 4.453 0 50 JIAA COc1ccc(OC)c(CC(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)c1 15070541 YSMVHCJUCLABDF-DEOSSOPVSA-N 477.605 4.377 0 50 JIAA COc1ccccc1[C@@H]1CN(CC(=O)NC[C@H]2OCCc3ccccc32)Cc2ccccc2O1 39353637 MOYAEWYIRCOJMT-SXOMAYOGSA-N 458.558 4.061 0 50 JIAA COc1ccc2c(C)c(CC(=O)N3CCCC[C@@H]3c3nc4ccccc4n3C)c(=O)oc2c1OC 253412262 QKCVYUQYXODUGE-OAQYLSRUSA-N 475.545 4.302 0 50 JIAA biogenic COc1ccc([C@]2(CC(=O)N3CCCC[C@H]3c3cccnc3)CC(=O)N(CCC(C)C)C2=O)cc1 299768745 OZFUGFHBZSIHLM-CUBQBAPOSA-N 477.605 4.277 0 50 JIAA C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 1875252101 YQQFMMGTYBYGGL-MRXNPFEDSA-N 450.498 4.119 0 50 JIAA CSc1ccccc1NC(=O)CN(C)C(=O)c1cnn(Cc2ccccc2)c1Br 1875336447 DLYKQOFKAXXKKZ-UHFFFAOYSA-N 473.396 4.127 0 50 JIAA O=C(C1CC=CC1)N1C[C@@]23CCCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2c1CCC2)C3 1875360196 AZDDLDGMFZWILC-HNRBIFIRSA-N 455.606 4.203 0 50 JIAA Cc1c(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 832944 HNKCRSOXDGVYPZ-IBGZPJMESA-N 453.757 4.023 0 50 JIAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)c(OC)c1 894992 SEFCRSDRIWSWFL-RUZDIDTESA-N 451.906 4.365 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(SC)c3)CC2)cc1Cl 1065560 JWNWVWXRGMHMGN-UHFFFAOYSA-N 455.001 4.110 0 50 JIAA CN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccc(Br)cc1 1066538 ZBJFWMSJYJZSOY-UHFFFAOYSA-N 485.709 4.381 0 50 JIAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1F)C(Cl)(Cl)Cl 1187901 WFOKASFVMZRTEV-OAHLLOKOSA-N 450.750 4.247 0 50 JIAA O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)cc2)cc1 2924830 ZXBMHMJDSXQKRO-WXUKJITCSA-N 488.452 4.430 0 50 JIAA Cc1c(Sc2nnc(-c3ccncc3)n2-c2ccccc2)c(=O)[nH]c2cc3c(cc12)OCO3 3766986 LWTYCWNESPCLBH-UHFFFAOYSA-N 455.499 4.359 0 50 JIAA COCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)sc2c1CCCC2 8612227 RHFWSXCNCCNHMX-UHFFFAOYSA-N 460.939 4.015 0 50 JIAA COc1ccc(C(=O)n2nc(NCc3cccs3)nc2NCc2cccs2)cc1OC 9907559 HKXZTGGGGJBNAY-UHFFFAOYSA-N 455.565 4.331 0 50 JIAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)c2cccnc2OC)CC1 11816520 YNCVBAIZXMDBEL-UHFFFAOYSA-N 450.457 4.137 0 50 JIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccccc2F)c1)C(=O)c1ccco1 11909026 UVLOHLTVZUADBI-QHCPKHFHSA-N 450.510 4.351 0 50 JIAA O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 12097270 SDIRVIQDVPHEBY-RUZDIDTESA-N 494.595 4.288 0 50 JIAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1Cl 16474806 FRZNANNZPDCEDV-UHFFFAOYSA-N 484.021 4.407 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 239305905 GEIKDPATVKEHLU-NPPFBWRTSA-N 450.457 4.097 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2cc3cc(F)ccc3[nH]2)cc2nc(-c3ccccc3)n(C)c12 299784797 IAGRUKFFSDLFHK-UHFFFAOYSA-N 485.519 4.376 0 50 JIAA CNS(=O)(=O)c1cccc([C@H](C)NC(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)c1 1292749431 AWXBLKSFTZTHJW-AWEZNQCLSA-N 453.495 4.033 0 50 JIAA C[C@@H]1CCCC[C@@H]1CC(=O)N1CCC[C@H](C2CCN(c3nnnn3-c3ccccc3)CC2)C1 1875337940 JTFGHRDIJQVYOB-MZYLBHOOSA-N 450.631 4.334 0 50 JIAA O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1CC(c2ccc(OC(F)(F)F)cc2)C1 2325723653 IBMBSHORGDQWHX-UHFFFAOYSA-N 458.440 4.258 0 50 JIAA O[C@@H](c1nnc(N2CCC[C@@H]3O[C@H](c4ccccc4)C[C@@H]32)n1C[C@@H]1CCCO1)C1CCCC1 2325840203 SYDXIFUOUWMCDD-QCCYXRBGSA-N 452.599 4.180 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2ccc(C)cc2)cc1Br 654275 NHTPONLNNKKGNW-UHFFFAOYSA-N 481.412 4.020 0 50 JIAA O=C(O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1 805454 DLOUDWDFSJBGLY-UHFFFAOYSA-N 475.320 4.200 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C)cc2)cc1 2057238 BVPGXAWJBWGBDL-FQEVSTJZSA-N 452.576 4.466 0 50 JIAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O 2829929 GFDJRKMZILOBRL-SVZNOHIVSA-N 477.542 4.186 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(Cl)c2)cc1 2857037 NNSDBSCLXDBGBC-UHFFFAOYSA-N 491.034 4.452 0 50 JIAA O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 8737907 HLTZUNDPYBTMER-UHFFFAOYSA-N 495.125 4.423 0 50 JIAA Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCCc3nc4ccccc4n3C)c2c1 12031930 DNUUZHBKZHOOPH-HSZRJFAPSA-N 495.627 4.340 0 50 JIAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)c2cn4c(C)cccc4n2)C3)c2ccc(C)nc12 14534467 JDBPAXZVSSYAKX-UHFFFAOYSA-N 493.567 4.072 0 50 JIAA O=C(Cc1ccc(N2CCC(NCC[C@@H]3COc4ccccc4O3)CC2)cc1)NCc1ccccc1 14971488 AZNRFEFIDSOGLM-HHHXNRCGSA-N 485.628 4.334 0 50 JIAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@H](c1cccnc1)N1CCCCC1 14986644 JVHRSHIVHBDAHO-JTHBVZDNSA-N 485.028 4.162 0 50 JIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCCc1ccncc1)C3 14997595 WRANBGJRUSAMFE-OAQYLSRUSA-N 474.630 4.184 0 50 JIAA C[C@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 22135407 KHXIMJRRGZQRNR-IBGZPJMESA-N 456.995 4.451 0 50 JIAA COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 23129378 PGEIJOSEQGCURX-UHFFFAOYSA-N 495.579 4.334 0 50 JIAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccco1 100723774 WNFAMPZKOSCDDN-AABGKKOBSA-N 453.292 4.402 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCCN21 245328599 VNNMDLXHBZMVQV-HLIRBWCUSA-N 471.944 4.233 0 50 JIAA O=C(O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 247433243 VCXGVYWIXAQPOL-FIOBRGGZSA-N 476.558 4.272 0 50 JIAA O=C(Nc1nnc(Cc2cccc(F)c2)s1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 410015762 OMLBZGMNRIIEOI-UHFFFAOYSA-N 458.474 4.321 0 50 JIAA COc1ccc(C[C@H](C(=O)O)n2c(C)cc3oc(-c4ccc(OC)cc4)c(CC(=O)O)c3c2=O)cc1 1857526547 LMUVWKUMUBLUDK-OAQYLSRUSA-N 491.496 4.083 0 50 JIAA COc1ccccc1N1CCC[C@@H](NC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)C1=O 2325826591 GISWUWIBDXUYER-IAGOWNOFSA-N 453.436 4.323 0 50 JIAA Cn1c(=O)c2c(nc(SCc3c(F)cccc3Cl)n2Cc2ccc(Cl)cc2)n(C)c1=O 634925 PIDXWILFAFSMNQ-UHFFFAOYSA-N 479.364 4.220 0 50 JIAA COc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1OC 653789 MEPLGWOUXCYKIV-HSZRJFAPSA-N 477.414 4.340 0 50 JIAA CN(C)c1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1 1152048 SSYUZWZFBXJVRR-GOSISDBHSA-N 456.262 4.016 0 50 JIAA COCCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccc(C)cc1 9136230 BMWRRDPJOSMDCZ-XHPQRKPJSA-N 480.568 4.381 0 50 JIAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)C1 11787638 LMMCRVUZYNDMPN-RNWIMVQKSA-N 474.601 4.224 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)CC(=O)N(C2CCCC2)C1=O 11881782 VVSBITJHLAVKKB-IXCJQBJRSA-N 494.657 4.358 0 50 JIAA CC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 12382973 VCLWXGAOSRTUAM-UHFFFAOYSA-N 491.657 4.350 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H](C)CC(F)(F)F)cnc21 14541044 CZHHLKXEESRRJI-LBPRGKRZSA-N 468.432 4.067 0 50 JIAA COc1ccccc1C1=NO[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 20274777 QMYPIDNQNZULIQ-SANMLTNESA-N 455.558 4.122 0 50 JIAA Cc1cc(C)cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 169774496 IZDGWTLYVZEFQQ-XMMPIXPASA-N 458.562 4.262 0 50 JIAA O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 409414236 JBIMJYKCETZCAA-ZEQRLZLVSA-N 483.572 4.086 0 50 JIAA biogenic Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc(C(C)(C)NC(=O)c3cccc(Cl)c3)no2)s1 904601414 WFSDXSVKSKGSAK-MRXNPFEDSA-N 495.026 4.284 0 50 JIAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1OC 1775975465 BEOIEEROFBJODZ-HSZRJFAPSA-N 493.604 4.460 0 50 JIAA CCc1nnc(N(CCNC(C)=O)Cc2ccc(C)s2)n1Cc1cc(OC)ccc1OC(F)F 1875332932 RIRGGZKGRATBQD-UHFFFAOYSA-N 493.580 4.011 0 50 JIAA CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OCC 674891 CSVFWMJQPXHJJZ-UHFFFAOYSA-N 460.596 4.230 0 50 JIAA COC(=O)c1cc(C)nc2c1c(C)nn2-c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 2733611 PQKXSDSBNGHCTI-UHFFFAOYSA-N 457.412 4.308 0 50 JIAA Cc1nn(C)c(C)c1[C@H](C)NC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 12052744 GVTWFUPCQJONMG-SFHVURJKSA-N 489.620 4.015 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)cc1OC 12198377 IJGIDHGXHBDTQX-HSZRJFAPSA-N 464.484 4.011 0 50 JIAA O=C(Cc1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1)NCCc1cccc(F)c1 12218860 BOHZAJZNENIGCS-UHFFFAOYSA-N 471.620 4.453 0 50 JIAA Cn1c2c(cc(-c3ccc(OC(F)(F)F)cc3)c1=O)CN(C(=O)CSc1ccncc1)CC2 14537542 HJDIGBTZUBMJOH-UHFFFAOYSA-N 475.492 4.023 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3csc(C)n3)C2)n1 14987298 SADUQGQIJFXNBM-INIZCTEOSA-N 486.594 4.333 0 50 JIAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CC1(c2ccccc2)CCOCC1 15067580 OXKKAJJEHKNKFH-OAQYLSRUSA-N 470.997 4.288 0 50 JIAA C[C@@H](CNC(=O)c1cn(C)c2ccccc2c1=O)Oc1cccc(CN(C)Cc2ccsc2)c1 19635295 WBROLQZTGGUCMF-IBGZPJMESA-N 475.614 4.429 0 50 JIAA COC(=O)c1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 55307237 YEULDTTXAMUVDQ-QHCPKHFHSA-N 480.634 4.476 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 239439317 ZTENAZGKHLEEEX-VUEDXXQZSA-N 469.324 4.041 0 50 JIAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 245241702 NFULZXZXQGMPOX-UXLLHSPISA-N 450.815 4.447 0 50 JIAA C[C@@H]1CN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)C[C@@H](C)O1 1875391270 MYYPAXQAUOKNTM-ZIAGYGMSSA-N 466.485 4.190 0 50 JIAA O=C(Nc1cncc2ccccc12)[C@@H](NC[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1 2325818612 MSMKVLKCBNTHPS-GPUOULLFSA-N 493.007 4.328 0 50 JIAA O=C(NC(=S)Nc1ccc(Cl)cn1)c1cc(I)ccc1Cl 724282 NBGJMRACNLICCJ-UHFFFAOYSA-N 452.104 4.120 0 50 JIAA CCc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(I)cc2)C1=O 947631 NCZNDTHAESTXQL-UHFFFAOYSA-N 452.679 4.289 0 50 JIAA COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 1119635 HICASLFWFAHBOB-UHFFFAOYSA-N 458.587 4.470 0 50 JIAA COc1cccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 1169724 ILTZXYDIZOPDOR-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA CC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1 8768107 WXOVXXHRIREVIP-UHFFFAOYSA-N 480.590 4.021 0 50 JIAA CC(C)c1nc(C(=O)N2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)cs1 11872535 AKPFULDKCROUST-UHFFFAOYSA-N 477.634 4.019 0 50 JIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)[C@@H]3CC(=O)c4ccccc43)CC2)n(C)n1 12035628 DMVWLZFYIDVQJC-FTJBHMTQSA-N 498.627 4.021 0 50 JIAA COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(F)c2)cc1OC[C@@H]1CCOC1 12218007 SSVDLVWKGLEHIS-OAQYLSRUSA-N 486.565 4.036 0 50 JIAA Cc1nc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)cs1 14531521 CZBHQADTTWPAHB-UHFFFAOYSA-N 480.609 4.104 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(CCc3ccccc3)CC2)N1CCc1ccccc1 14533726 NVDKEHBJBOXWOE-UHFFFAOYSA-N 468.601 4.166 0 50 JIAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14535480 CVHQIFDWVGVNKL-UHFFFAOYSA-N 478.618 4.132 0 50 JIAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1 15006661 PKLZEAIZJNQSOS-VWLOTQADSA-N 497.586 4.424 0 50 JIAA CC1=C(CCN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCc2ccccc2Cl)C(C)(C)CCC1 15070642 UQDPKWITZLZAJL-UGKGYDQZSA-N 457.022 4.175 0 50 JIAA COC(=O)C1=C(C(=O)OC)[C@H]2C=Cc3cc(C)ccc3N2[C@@H]1C(=O)c1ccc(Cl)cc1Cl 19800650 GBCDOWRCFVNECY-NQIIRXRSSA-N 472.324 4.411 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239284704 BXNCWHIJVVODIN-WUYMVFMYSA-N 484.552 4.453 0 50 JIAA COc1ccc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)cc1OC 299784329 XJZSYIOAUWQDMG-UHFFFAOYSA-N 469.545 4.074 0 50 JIAA CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)c1nnc(O)c2ccccc12 745883889 USCSPBHMACIBTK-UHFFFAOYSA-N 471.263 4.378 0 50 JIAA COc1ccc([C@@H](CC(=O)N[C@H](c2ccccc2)c2nccn2C)c2cc3c(cc2O)OCO3)cc1 824654896 RHSSMZXBPUYEFP-JIPXPUAJSA-N 485.540 4.291 0 50 JIAA biogenic COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc2ccccc2c1 1145847 UNTSENVPFQMEDT-VCHYOVAHSA-N 453.292 4.370 0 50 JIAA O=S(=O)(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccc(Br)s1 2804043 ZZZGKDPCDNRNPD-UHFFFAOYSA-N 450.742 4.349 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(Cl)cc2)cc1 6143014 ZUQWCEQJLWAGSK-UHFFFAOYSA-N 458.923 4.181 0 50 JIAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1OC 11968973 QAOZXDROFKVINC-CPSHHHPTSA-N 463.509 4.050 0 50 JIAA Cc1nc(N2CCC(N3CCC[C@@H](c4ccccc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 12035373 ADYLZHOTBKTNBN-OAQYLSRUSA-N 464.635 4.190 0 50 JIAA CC(C)Cn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 12191342 ARDWDMMLFAQHPN-UHFFFAOYSA-N 477.527 4.469 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1Cl 14271808 TVQBNIQDEKEOQG-UHFFFAOYSA-N 467.422 4.271 0 50 JIAA O=C(NCc1cccnc1)c1cc(NCc2ccccc2)cc(S(=O)(=O)Nc2ccccc2)c1 14543363 MYMBKKOIHVMQGL-UHFFFAOYSA-N 472.570 4.425 0 50 JIAA O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1cc(Br)ccc1Br 52537654 BUPLOCKMPGHGDJ-UHFFFAOYSA-N 471.168 4.111 0 50 JIAA COCCCN1C(=S)N[C@H]2c3cc(C)ccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 169692852 RFOBTFSSMXJEAO-JTAQYXEDSA-N 459.999 4.280 0 50 JIAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)C[C@H]12 248022913 MLUBNVFXCXFNOG-DHLKQENFSA-N 492.505 4.156 0 50 JIAA O=C(CCCCCn1nnc2ccccc2c1=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252493732 NFLXABWWVFPOJM-RUZDIDTESA-N 480.572 4.328 0 50 JIAA O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 409414234 JBIMJYKCETZCAA-DNQXCXABSA-N 483.572 4.086 0 50 JIAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)c1 483863490 HHJNIENDJDSTCW-KRWDZBQOSA-N 475.570 4.354 0 50 JIAA COCCn1cc(CC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775971980 QHOXKONFYDNHBU-RUZDIDTESA-N 481.596 4.386 0 50 JIAA COc1ccc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)C(C)C)cc1OC 1776111521 CMELMPVVSOYOIV-QFIPXVFZSA-N 475.607 4.339 0 50 JIAA Cc1cccc(Cn2cccc(C(=O)N3CCCC[C@H]3Cc3cn(-c4cccc(C)c4)nn3)c2=O)c1 1875340905 YNHIHLDZRLMPLI-VWLOTQADSA-N 481.600 4.332 0 50 JIAA Cc1ccc([C@@H](CN2CCOCC2)NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 2325850311 URPXRPAOYMOLQM-HSZRJFAPSA-N 493.995 4.491 0 50 JIAA CC1(C)C[C@@H](n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1 865030 DIAFGBQMOMEFCJ-SFHVURJKSA-N 467.635 4.376 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1Br 1128302 UMRPGJWLYUZKCQ-UHFFFAOYSA-N 457.733 4.326 0 50 JIAA COc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccc(Cl)cc1 1167084 FHBOVMXKXNYLFE-UHFFFAOYSA-N 470.772 4.338 0 50 JIAA Cc1cc(OCn2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2)cc(C)c1Cl 2798111 QKHFOLQBKPQUPG-UHFFFAOYSA-N 458.971 4.481 0 50 JIAA COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1OC 2836469 IVVUJFIQVQDNOV-UHFFFAOYSA-N 457.577 4.280 0 50 JIAA Cc1cc(C)cc(C[C@H](C(=O)Nc2ccccc2I)[C@@H](C)C(=O)O)c1 8424412 LFPVHUVWHHMJHL-ZBFHGGJFSA-N 451.304 4.426 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3nc4ccccc4[nH]3)CCC(=O)N2)c2ccccc12 11789293 DGLWLFHUBHFDSB-MUUNZHRXSA-N 470.573 4.355 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccoc1C)CCN(C(=O)[C@H](C)Oc1cccc(Cl)c1)C2 11790651 BTBATPNALSIUBS-KRWDZBQOSA-N 467.953 4.227 0 50 JIAA COc1ccc(CCN(C)C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)cc1OC 12078565 ACFUYYUDGLFWEU-UHFFFAOYSA-N 497.599 4.458 0 50 JIAA Cc1c(C(=O)N(CCO)C(C)C)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12149421 IHEGQOIHHDECRF-UHFFFAOYSA-N 468.623 4.003 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 12160630 AZWYERBMXBSWEV-GBXCKJPGSA-N 490.570 4.066 0 50 JIAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)c1ccc(-c3ccc(F)cc3)cc1)CC2 12208312 LNLYMGLHKDGJEF-RUZDIDTESA-N 457.549 4.489 0 50 JIAA Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 12466042 JSYHRMXAPHMNKJ-SJLPKXTDSA-N 486.454 4.187 0 50 JIAA Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)cc1 14537844 RIDMSVHHCDRLQM-UHFFFAOYSA-N 468.601 4.432 0 50 JIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCc1ccccc1C 15837053 WRKCAEKLVVNJST-SXGWCWSVSA-N 480.327 4.326 0 50 JIAA Cc1nc(C(=O)N(Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)C[C@H]2CCCO2)cs1 19146375 YUMLKXPFJKLHIO-HSZRJFAPSA-N 492.645 4.146 0 50 JIAA CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)nc(C)c2c1 20600115 GTYWEGRBMBBHFF-UHFFFAOYSA-N 465.642 4.030 0 50 JIAA COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217815665 JNYXCZNZLJWEGR-IBGZPJMESA-N 480.561 4.110 0 50 JIAA biogenic C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]21 248342140 XJVIMQRMQYEWSQ-RFVSGWPVSA-N 482.330 4.190 0 50 JIAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 253400685 FCOBQXLHJFKZHK-OFNKIYASSA-N 479.939 4.258 0 50 JIAA biogenic CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 1875306473 HWNQZKJYHYGCKR-OAQYLSRUSA-N 494.432 4.263 0 50 JIAA Cc1ccc(C)c(-n2ncc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4F)c[nH]3)c2C)c1 1875323085 WLDYMJIAHCVSPG-UHFFFAOYSA-N 467.526 4.318 0 50 JIAA O=C(c1cccc(CF)c1)N1CCCCC[C@H](N=c2[nH]c(-c3cccnc3)nc3c2CCC3)C1 1875358565 AHNVMOHSCBDOHG-QFIPXVFZSA-N 459.569 4.416 0 50 JIAA O=C(N[C@H](CNC(=O)C1(O)CCCC1)c1ccc2ccccc2c1)c1cncc2c1CCCC2 1875360581 IYQGBELYFXEHGY-RUZDIDTESA-N 457.574 4.006 0 50 JIAA CC(C)n1cc([C@@H]2N(C(=O)c3cn4c5c(c(F)c(F)cc5c3=O)OC[C@H]4C)CC23CCOCC3)cn1 1875391953 GHVFIRFBNKUBFV-MYYSRTQBSA-N 498.530 4.004 0 50 JIAA CCOc1cc(CNc2nnn(C)n2)cc(Br)c1OCc1ccccc1Cl 679104 HITKHOYDBDVKPY-UHFFFAOYSA-N 452.740 4.216 0 50 JIAA CCc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1141453 YTUUSUNPGBBKLZ-UHFFFAOYSA-N 472.538 4.239 0 50 JIAA O=C(CCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(I)cc1 2847280 OBWWXBBMIWCKGW-UHFFFAOYSA-N 462.498 4.439 0 50 JIAA CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1F 2884564 JRRIKLJQDBPHQI-UHFFFAOYSA-N 481.475 4.368 0 50 JIAA Cc1c(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)oc2cc(Br)ccc12 8612156 VPIMZDQQEPZDCD-QGZVFWFLSA-N 480.355 4.472 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)c3cccc(F)c3F)CC2)NC(=O)N(Cc2ccccn2)C1=O 11786923 WOSASSZTJRCDNK-AREMUKBSSA-N 484.547 4.139 0 50 JIAA CC(=O)Nc1cc(C(=O)N(C)Cc2ccc3nsnc3c2)cc2ncn(Cc3ccc(F)cc3)c12 11912858 HYRLTPOPYXRHAV-UHFFFAOYSA-N 488.548 4.459 0 50 JIAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H](c2ccccc2F)C1 11972573 ZCIAMVOVFXMCRT-DNOBIOAJSA-N 466.528 4.310 0 50 JIAA COc1ccc(/C=C/CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1 12190059 WDIOCEMXTKVHHR-DBTPONLISA-N 490.600 4.347 0 50 JIAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 12190782 XQBVFSZUKCGVPJ-UHFFFAOYSA-N 492.626 4.104 0 50 JIAA COc1cc(OC)c(OC)cc1CN1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 12283440 JYXLVTDUTZOKDN-MUUNZHRXSA-N 479.573 4.394 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 14987397 GBHSJTHPJGXJGR-UHFFFAOYSA-N 470.529 4.196 0 50 JIAA CC1(C)C[C@](CCNC(=O)CC[C@]2(Cc3ccco3)CCC(=O)N2)(c2ccccc2)CCO1 14991672 RYSLLPDDQXLPGX-KAYWLYCHSA-N 452.595 4.284 0 50 JIAA O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758842 RKICXSXBZNJYSH-QFIPXVFZSA-N 482.943 4.438 0 50 JIAA CC(=O)N1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)CC1 229709051 NEDLBMSWPCJJHN-ISYCPXDLSA-N 468.648 4.097 0 50 JIAA CCOc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5OC)no4)c3CO2)cc1Cl 263617258 MYNFDWPADMFKLK-IBGZPJMESA-N 453.886 4.327 0 50 JIAA Cc1cc(C(=O)N2CCOc3ccc(CN4CCN(C)C[C@@H]4c4ccccc4)cc3C2)c(C)o1 299769889 OGMRENQCCPRYSZ-AREMUKBSSA-N 459.590 4.420 0 50 JIAA O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCO[C@H](c2ccccc2)C1 1860385806 YLNKBHMQKVFUJZ-VWLOTQADSA-N 457.482 4.145 0 50 JIAA CC(C)(C)c1ccc(C(C)(C)CNC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 1875360812 JQZYUHKHEHRHDW-UHFFFAOYSA-N 466.626 4.354 0 50 JIAA COc1ccc(-c2cc(C(=O)N(C)CCc3ccc(OC)c(Br)c3)n(C)n2)cc1 2332239398 PXTJOQZPTJFJGC-UHFFFAOYSA-N 458.356 4.182 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)CCC1=O)c1ccc(OC(=O)c2cccs2)cc1 1051482 XNEBDCAAAHPBJQ-UHFFFAOYSA-N 496.928 4.010 0 50 JIAA CCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1133529 HCVWYTDHULEYFC-UHFFFAOYSA-N 468.575 4.409 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1144296 UPXQQSRGILIKQD-UHFFFAOYSA-N 459.262 4.322 0 50 JIAA CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 2843036 ZNTOMTHHYWGYNX-UHFFFAOYSA-N 494.404 4.274 0 50 JIAA CCCCNC(=O)CSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C 2996808 GUVAPTSVUIQTGO-UHFFFAOYSA-N 457.987 4.396 0 50 JIAA CC(C)C[C@@]1(C2CCN(Cc3ccc(O)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 12190700 WUHCUTDSQJZJPL-VWLOTQADSA-N 455.624 4.245 0 50 JIAA Cc1ccn(CCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)n1 14989748 DQJGGGGVVPLLMF-QHCPKHFHSA-N 464.635 4.265 0 50 JIAA COc1cccc(C(=O)N(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C[C@H]2CCCO2)c1 14997243 UFNDONZPFUISDU-OAQYLSRUSA-N 479.577 4.148 0 50 JIAA Cc1cc(=O)oc2cc(NC(=O)c3ccn([C@H](C)C(=O)Nc4ccc5c(C)cc(=O)oc5c4)n3)ccc12 49967676 JAJAXWAPMVWHQG-MRXNPFEDSA-N 498.495 4.165 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@@H](O)C[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 257360780 GZMYDRXMKKTTGL-IXLFKUDESA-N 490.725 4.437 0 50 JIAA Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC([C@H]4C(=O)Nc5ccccc54)CC3)ccc12 1325683641 IXGHHBCXZAXCFF-XMMPIXPASA-N 451.530 4.317 0 50 JIAA Cc1ccc(C(=O)N[C@@H](CC(=O)Nc2cc(C)nn2C2CCN(C)CC2)c2ccccc2)cc1 1355006029 PLIQFQGSTKSVBF-DEOSSOPVSA-N 459.594 4.267 0 50 JIAA O=C(N=c1[nH]nc(Cc2ccc(Cl)cc2)s1)c1ccc(S(=O)(=O)c2ccccc2)s1 1857800713 KHKKGWWVOUNXPK-UHFFFAOYSA-N 476.004 4.351 0 50 JIAA CCOCCN1CCN(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2C)C[C@@H]1C 1875323759 SLJJKGGIGYKCSR-SFHVURJKSA-N 458.990 4.475 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845207 NEBGWQIPOCUOSN-ZDUSSCGKSA-N 469.261 4.086 0 50 JIAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cc2ccccc2oc1=O 1110548 LFVUFCCIHWDHOZ-AREMUKBSSA-N 459.885 4.454 0 50 JIAA COc1cc([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc(OC)c1OC 1429638 LAFLNXNKBAZDRB-HNNXBMFYSA-N 463.408 4.063 0 50 JIAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)c1 2987871 WPSVWPYJSYYTLA-PXNMLYILSA-N 495.340 4.440 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cc(C)cc(C)c2)cc1OC 2988414 RGHRYMCXPRXMGJ-UHFFFAOYSA-N 494.679 4.164 0 50 JIAA CN(C(=O)Cn1cccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1 11788204 XGMMEPVGFOZZIA-VWLOTQADSA-N 490.673 4.446 0 50 JIAA CC(=O)c1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2cccc(Br)c2)c1 12380225 XVSGLAFJILNTGZ-NHDPSOOVSA-N 464.319 4.456 0 50 JIAA COC(=O)c1sc2nc(CN3CCN(c4ccccc4F)CC3)ccc2c1NC(=O)c1ccoc1 14981747 GDANMJRZRVWVQY-UHFFFAOYSA-N 494.548 4.390 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3csc(Cc4ccccc4)n3)CCC(=O)N2)cc1 14986807 DYKRIDUIESBTIO-SANMLTNESA-N 463.603 4.030 0 50 JIAA CCOC(=O)C1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 14993227 XRAZIUUXPKFTGD-UHFFFAOYSA-N 485.588 4.111 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCCc1cccc(Cl)c1)CC3 14996165 CMYAUFTWUVJDEN-GOSISDBHSA-N 450.995 4.244 0 50 JIAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2C2CC2)cc1 15919326 YLMRXWWYJJIGMH-QFIPXVFZSA-N 467.591 4.367 0 50 JIAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 17986755 VIJKHAXQSPYMBB-JSNMRZPZSA-N 484.346 4.414 0 50 JIAA COc1ccc(CNC(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)cc1OC 19743163 WNEYHYXCLMQDLH-AREMUKBSSA-N 464.537 4.485 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)CC1CCCCC1 55326596 CXQQQLDSTFBZTR-UHFFFAOYSA-N 471.583 4.315 0 50 JIAA CCOCOc1cc(I)c(CCNC(=O)OC(C)(C)C)cc1OCOCC 143297508 FVPDLJOPRQSQTJ-UHFFFAOYSA-N 495.354 4.104 0 50 JIAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@@H](C)c5ccccc5)CC4)c3CO2)cc1 169758934 UZSQCGJVBLVZQF-NBGIEHNGSA-N 472.589 4.193 0 50 JIAA NC(=O)[C@@H]1CCCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1 229471305 GNLGDBFKWAPESU-NPALSBHPSA-N 468.648 4.130 0 50 JIAA COC(=O)CC[C@@H]1CN(Cc2ccc(SC)cc2)CC[C@@H]1N1CCN(c2ccccc2OC)CC1 247845011 PGNFEDJIEWHFLH-NOZRDPDXSA-N 497.705 4.383 0 50 JIAA COc1cc(NC2CCN(C(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)CC2)cc(OC)c1 475236528 SVNMCIMMIAUPOA-UHFFFAOYSA-N 487.560 4.075 0 50 JIAA Cc1ccc(NC(=O)N2CCN(CC(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)CC2)cc1 1351176436 VEBNQKIXBFFGRO-HHHXNRCGSA-N 468.601 4.319 0 50 JIAA COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)C(C)C)cc1 2866982 UIHIIMPVNLMTML-QFIPXVFZSA-N 481.622 4.298 0 50 JIAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2867135 VJFLXVBQCWIQFR-GFCCVEGCSA-N 481.475 4.195 0 50 JIAA CC1=C(C)C[S@@](=NS(=O)(=O)c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1 4256455 JGGFDAGRAWFUOT-HHHXNRCGSA-N 493.459 4.440 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@@H]1c1cccs1 6227794 DXLBOAHQGKQNTQ-SPQRHKFCSA-N 479.410 4.167 0 50 JIAA COCc1cc(C)nc2sc(C(=O)Nc3ccc(I)cc3)c(N)c12 6429574 KQQJODPTWFZFMS-UHFFFAOYSA-N 453.305 4.190 0 50 JIAA O=C(CN1CCCCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCCCC3)cc2)cc1 9090501 JUZPOFMWKDZONZ-UHFFFAOYSA-N 450.583 4.328 0 50 JIAA COc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2cccs2)c1 9673745 RNOPAKSFXJTDIU-FQEVSTJZSA-N 455.561 4.120 0 50 JIAA CC(C)CN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)C1=O 11788175 CUXLLOGHIIIPKD-AXJYFYFYSA-N 495.570 4.406 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCCCc3scnc3C)CCC(=O)N2)c2ccccc12 11882217 HVRSCKRXVKHUAR-SANMLTNESA-N 465.619 4.334 0 50 JIAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3C3CC3)n2)c1 11963295 LVNCVKZMNSRBDQ-UHFFFAOYSA-N 480.572 4.178 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@H](C)Cc3cccnc3)CC2)cc1 12149849 OOBHRYMZERDEKG-HSZRJFAPSA-N 486.660 4.181 0 50 JIAA O=Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)cc1 12373351 XEFVFIYSONOJRX-UHFFFAOYSA-N 451.914 4.470 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2csc(C)n2)cc2nc(-c3ccccc3)n(C)c12 14974906 ARWBWLJXSBJRQO-AWEZNQCLSA-N 463.563 4.081 0 50 JIAA COc1cccc(CCNc2ncnc3sc(C(=O)N[C@@H]4CCOC(C)(C)C4)c(C)c23)c1 15003560 LEQSHPJDEQUXAA-QGZVFWFLSA-N 454.596 4.350 0 50 JIAA COc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)NCc2ccco2)cc1 15685851 VCDRNMZTFVUYJY-MOSHPQCFSA-N 455.308 4.138 0 50 JIAA CCN(CC)CCNC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@@H](C)C1 20271787 BDLDTBZLZWLYLE-OAQYLSRUSA-N 481.637 4.151 0 50 JIAA Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1 38226912 WFOVEDJTASPCIR-UHFFFAOYSA-N 466.467 4.438 0 50 JIAA in-vitro CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 136422823 HCHROLJAJNGXMU-ISJGIBHGSA-N 476.504 4.280 0 50 JIAA O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239038929 FDMIDSMXACLHQP-ZFGLVRGFSA-N 491.385 4.052 0 50 JIAA COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)[nH]n2)cc1OC 252514926 FFHQGVJBUURWIH-KCPSDCJVSA-N 462.594 4.129 0 50 JIAA biogenic Cc1ccccc1[C@]1(CC(=O)N2CC[C@@H](c3ccccc3F)C2)CC(=O)N(Cc2ccncc2)C1=O 299762381 VTSFHVHRUWVXIM-MNNSJKJDSA-N 485.559 4.132 0 50 JIAA Cc1cc(C)n(-c2ccc(-c3nc(CCc4cn(C)nc4C)n(Cc4cc(F)cc(F)c4)n3)nc2)n1 1875348738 AMYKTTJSOOJSPA-UHFFFAOYSA-N 488.546 4.296 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 2671601 ZWTVUJRERMGXCL-WLGHQHAYSA-N 486.618 4.349 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 2851307 YPCSJLXOWUYSQO-UHFFFAOYSA-N 482.183 4.169 0 50 JIAA COC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3c(C)cccc23)sc(C(N)=O)c1C 2868146 VXLWQPZVKXRMBP-UHFFFAOYSA-N 460.515 4.113 0 50 JIAA COc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCCC(C)C 8606606 KWYWJDLKQKCSAO-AREMUKBSSA-N 479.577 4.452 0 50 JIAA CC1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 9846029 TWZZZSSMUMOTBY-UHFFFAOYSA-N 455.407 4.443 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCCc1ccccc1F)CC3 11789214 SHPYCBDHLFSSAW-FQEVSTJZSA-N 462.594 4.315 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC([C@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1 11791255 AEPHPUHVRYUFHJ-VMPREFPWSA-N 471.601 4.179 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 12053513 JNMSXUQYWFGYGD-HFZDXXHNSA-N 492.576 4.018 0 50 JIAA COc1ccc(CCNc2ncnc3sc(C(=O)NCCc4ccncc4)c(C)c23)cc1OC 12152626 WVOHQOAGHRBTQL-UHFFFAOYSA-N 477.590 4.039 0 50 JIAA NC(=O)[C@H](Cc1ccccc1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 14983794 ALFNYOQOGPRSSQ-SANMLTNESA-N 491.035 4.176 0 50 JIAA Cc1cc(C(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)nc(C)n1 14984398 JORIBDOFJBVIRK-UHFFFAOYSA-N 485.544 4.394 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H](C)c3csc(C)n3)c21 19110732 ALTWQMIMYHRJCM-CQSZACIVSA-N 483.619 4.421 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NCc1cccc(-n2cccn2)c1)CC3 20119276 IBNKWUBLTXHAFX-OAQYLSRUSA-N 467.598 4.339 0 50 JIAA CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1cccc(C(F)(F)F)c1 64859134 QLKKMIWGFNMQJQ-HYRSNTATSA-N 483.571 4.166 0 50 JIAA in-vitro C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169774484 PUVJMGNVDMYWGQ-KOSHJBKYSA-N 476.552 4.023 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@@H]12 239433551 XYZBWZHTRKBXFK-PDKYLHCFSA-N 478.570 4.253 0 50 JIAA COCCn1ccc2c(OCC(=O)Nc3n[nH]c(CCCc4c[nH]c5ccccc45)n3)cccc21 263588849 ZFMKBMZBPFGDLM-UHFFFAOYSA-N 472.549 4.080 0 50 JIAA Cc1ccc2nc([C@H]3CCCN3C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)[nH]c2c1 747168688 UOIKGRFPUWUYPT-JOCHJYFZSA-N 485.569 4.410 0 50 JIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](C4OCCO4)C3)c12 1875391528 RUTMRRCLECIRTF-HNNXBMFYSA-N 461.440 4.442 0 50 JIAA N=c1[nH]c(=NCCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)[nH]c(=Nc2ccccc2)[nH]1 2325879485 WYISRSMMGVXTHC-UHFFFAOYSA-N 482.979 4.032 0 50 JIAA O=C(CS[C@@H]1CC(=O)N(c2cccc(Br)c2)C1=O)Nc1ccc(Cl)cc1 805914 ZEHQYNBRIKUHBL-OAHLLOKOSA-N 453.745 4.106 0 50 JIAA COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3C)cc12 937442 NUXCQJMYWRNZJU-UHFFFAOYSA-N 482.489 4.406 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 1146302 UUEIWAKQMZXMSF-UHFFFAOYSA-N 489.553 4.044 0 50 JIAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 2994195 DYNDJNWRCVXKJC-MRXNPFEDSA-N 478.760 4.025 0 50 JIAA FC(F)(F)COc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1 3618163 AVVXDRWBYOMFQM-UHFFFAOYSA-N 470.414 4.151 0 50 JIAA COc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1 6144584 ICVAVRAINGMOII-UHFFFAOYSA-N 454.548 4.007 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cc(Cl)cc(Cl)c2)cc1 6348653 SOTSNWFLTJRQHI-UHFFFAOYSA-N 464.374 4.209 0 50 JIAA COc1ccc(CN(C(=O)Cn2nc(C)c3ccccc3c2=O)C2CCCC2)cc1OC(C)C 11841604 JRTDSCDHMACWIX-UHFFFAOYSA-N 463.578 4.472 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)c1cc(C)ccc1C)C2 12332737 PQUMODHGXUROJW-UHFFFAOYSA-N 498.626 4.459 0 50 JIAA CCCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)NCc1ccccc1 16382588 KGVZADOFRNSFSH-FQEVSTJZSA-N 459.999 4.247 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)c3ccc(F)cc3)cc12 20539429 UVAPXNJOAMBBSE-FQEVSTJZSA-N 467.541 4.279 0 50 JIAA Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@H]4CN(Cc5ccccc5)CC[C@H]4C)ncnc32)cc1 34850199 GWMBPMUFLFJILW-BWKNWUBXSA-N 489.645 4.324 0 50 JIAA CCOC(=O)C1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@]3(C)Oc3ccc(C)cc34)c2)CC1 101380668 GCNAGIQDRRDKHR-AMGIVPHBSA-N 477.561 4.180 0 50 JIAA COc1cccc(OC)c1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1cccs1 328597703 IRRPOLKBBDSTDW-SFHVURJKSA-N 485.587 4.128 0 50 JIAA C[C@H](OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2)c1cccc(NC(=O)c2ccccc2)c1 725996524 JTPPDGOHBJEBER-PIVNMMCNSA-N 498.579 4.307 0 50 JIAA CC(C)N1CC[C@H](C(=O)N[C@H](c2ccccc2)c2ccc3c(c2)CCCO3)[C@H](c2cnn(C)c2)C1 849522376 KUIPOBDMMFKVFQ-UNCTUWKVSA-N 472.633 4.465 0 50 JIAA CC(C)CN(CC1CCN(C)CC1)C(=O)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 1875326051 YSQLQTJMZRTUBT-GOSISDBHSA-N 475.987 4.342 0 50 JIAA COc1ccc([C@@H]2COCCN2C(=O)Nc2ccnn2Cc2ccccc2Br)cc1 1875339092 VXZWHWVZRSPAKQ-FQEVSTJZSA-N 471.355 4.308 0 50 JIAA O=C(N[C@@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1)c1ccc(N2CCO[C@@]3(CCOC3)C2)nc1 1875360463 AQVQOYCLTCCBEI-GGAORHGYSA-N 479.474 4.116 0 50 JIAA C[C@H](Sc1nc(CC(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cs1)C(N)=O 2325852953 ZNJCITPKUNUCHH-NSHDSACASA-N 469.510 4.247 0 50 JIAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1 2356134881 GXXAZAYVWOBDFK-DEOSSOPVSA-N 476.646 4.202 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4ccccc4OC)c3n2)cc1 1003194 MLAQTWJLNOWJQF-UHFFFAOYSA-N 452.461 4.324 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)n1 1113882 IGZULUWQGUIMMZ-ZHACJKMWSA-N 460.918 4.339 0 50 JIAA C[C@H](NC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1)c1ccccc1 1153594 CJOBVMQYSGHOBO-LBPRGKRZSA-N 456.369 4.249 0 50 JIAA O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OCc1ccc(C(=O)c2ccccc2)cc1 2871504 FOSOSCHBPOVKGY-UHFFFAOYSA-N 478.298 4.020 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(Cl)cc2)cc1 2990616 QCLJLYAFAQUQNY-UHFFFAOYSA-N 479.023 4.486 0 50 JIAA CN(Cc1cc(-c2ccccc2)on1)C(=O)[C@H]1CC(=O)c2sc(NC(=O)c3ccccc3)nc2C1 12005250 QIMUKZUTGAIUMO-GOSISDBHSA-N 486.553 4.454 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCN(c3ccccc3O)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 14888548 MGPWZVQHUSPXRH-PMERELPUSA-N 483.612 4.380 0 50 JIAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1cccc(-c3ccccc3C)c1)CC2 14966046 IXTPMRVSACEDBJ-UHFFFAOYSA-N 497.595 4.414 0 50 JIAA Cc1ccccc1N1CCN(C(=O)c2c(CCc3ccccc3)n(C[C@@H]3CCCO3)c(C)cc2=O)CC1 15072334 GGVXVXQBCTZYIA-SANMLTNESA-N 499.655 4.392 0 50 JIAA O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20058349 VBMWOZQJJGTERD-UHFFFAOYSA-N 454.910 4.199 0 50 JIAA COc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@@H](C)c3cccc4ccccc34)c(=O)[nH]2)CC1 20910170 SVURBMCTNPXKBK-NRFANRHFSA-N 496.611 4.350 0 50 JIAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 101318860 QWSKAQPNRUCSKG-WBYKHBECSA-N 479.488 4.437 0 50 JIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(C)cc5F)CC4)c3CO2)cc1 169758792 DROQGDWFAZSYMM-XMMPIXPASA-N 492.551 4.102 0 50 JIAA CN(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471006 JZDQPFMNHKCXQS-GSTLAZBSSA-N 485.584 4.070 0 50 JIAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)c(OC)c3)N3CCCCC3)no2)cc1OC 1775975586 JCQFDHSFJQYRFG-NRFANRHFSA-N 495.576 4.333 0 50 JIAA Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccccc4C(N)=O)nc3)c3c2CCC3)c(F)c1 1875252121 MHEGAPARFPFVPR-UHFFFAOYSA-N 471.492 4.347 0 50 JIAA CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1 1875343414 IBZVWABREJJPBG-UHFFFAOYSA-N 470.572 4.403 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccs2)cc1 1077753 YVJXUUXSIJRLJH-FQEVSTJZSA-N 451.573 4.288 0 50 JIAA CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1110359 PHHWLLJBGPDVIO-UHFFFAOYSA-N 454.548 4.431 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 2838543 BBSPSIPFXOJLNK-UHFFFAOYSA-N 466.968 4.259 0 50 JIAA O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 2867584 MGUMLEPGEDUZEH-UHFFFAOYSA-N 463.584 4.110 0 50 JIAA aggregator CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2 2879663 NXSUJJSYGPEHEJ-INIZCTEOSA-N 478.636 4.214 0 50 JIAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(C)cc2)cc1 2978395 SBEDBWKXHBZZSC-UHFFFAOYSA-N 470.572 4.249 0 50 JIAA CCOC(=O)C[C@@H]1CCCCN1C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11999877 MWOMXASUZDGXBP-HOFKKMOUSA-N 450.579 4.146 0 50 JIAA O=C(c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 14992293 FJECVXRWNHQJFI-XBXARRHUSA-N 480.572 4.271 0 50 JIAA COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1ccc(F)cc1)C3 14995393 YQTDMZRJWRWJSV-HXUWFJFHSA-N 463.578 4.344 0 50 JIAA O=C(CN1CCC(O)CC1)Nc1ccc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)nc1 140933088 UPGUBLDTYLMRHO-XMMPIXPASA-N 459.546 4.335 0 50 JIAA O=C(CCc1cc(Cl)no1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857698671 CNJHVDGBADIKEO-HXUWFJFHSA-N 474.001 4.276 0 50 JIAA COc1sccc1-c1nc(C2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1cccc(C(N)=O)c1 1875348881 FYPLYHMKJZEJDC-UHFFFAOYSA-N 483.594 4.218 0 50 JIAA CC(C)c1noc(Cc2ccc(NC(=O)N3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)cc2)n1 2325853179 GPTTYUKJQRDAAR-UHFFFAOYSA-N 472.549 4.255 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)c(C)c3)cc2)n1 946946 KPGUCVLKJIWNNA-UHFFFAOYSA-N 468.579 4.344 0 50 JIAA O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccco1 3137325 URBKLXNUNAPKRD-LBPRGKRZSA-N 471.591 4.455 0 50 JIAA O=C(C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 6142372 IVXGHEXBDSVKDD-ZIAGYGMSSA-N 455.363 4.012 0 50 JIAA O=C(N[C@H](c1ccccn1)C(F)(F)F)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 11782527 SCEPKSPWIYWNKH-OAQYLSRUSA-N 476.499 4.018 0 50 JIAA COCC1CCN(C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)CC1 11784679 QUPVQMUBFWRYBZ-UHFFFAOYSA-N 462.594 4.486 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2 11785816 MKHVILSWTZWJAP-UHFFFAOYSA-N 481.021 4.437 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N(C)[C@H](C)c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12052147 JRPSBNQCJVVZTM-BCHFMIIMSA-N 461.587 4.258 0 50 JIAA CC(=O)Nc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 12379663 BYYHJVGTOSMHQO-UHFFFAOYSA-N 457.939 4.376 0 50 JIAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14531461 WVYZRLGAYVHIFB-RFYMFKDESA-N 489.704 4.335 0 50 JIAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c1=O 14976252 VHBSGBOIFQRJKX-HXUWFJFHSA-N 465.472 4.262 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3csc(C)n3)CC2)N(C)C(=O)CCSC)c1 14986746 NBYZVCZRJTWDJC-HSZRJFAPSA-N 489.707 4.064 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cc(-c3cc4ccccc4s3)cc(-n3cnnn3)c2)C1 14988725 LWVDIWDEBVAMNG-IBGZPJMESA-N 488.617 4.265 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC(Sc3ccc(F)cc3)CC2)(Cc2ccc3c(c2)OCO3)N1 14998612 YTFPJMONDZADET-AREMUKBSSA-N 484.593 4.309 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1/C=C\c1ccccc1 19912864 JUUMWLVNGDSKAG-CPHHSOHASA-N 485.392 4.380 0 50 JIAA CCOc1cccc2cc([C@@H]3CC(c4ccc(OC)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 170612654 REANJRZGBRONQN-IBGZPJMESA-N 459.955 4.406 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 257360781 GZMYDRXMKKTTGL-JCSKHWLLSA-N 490.725 4.437 0 50 JIAA COC(=O)C[C@H](c1ccsc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415334 AZUSGXOILWPACX-VOIUYBSRSA-N 469.515 4.086 0 50 JIAA biogenic Cc1cccc(O[C@H](C)c2nnc(N3CCC(CC(N)=O)CC3)n2CCC[C@@H]2CCCCO2)c1C 1289108348 YHWNIWDWKJQACZ-GGAORHGYSA-N 483.657 4.476 0 50 JIAA Cc1ccc(C(=O)N2CCC(N(Cc3ccccn3)C(=O)c3sc(F)cc3C)CC2)cn1 1875326622 QPVJKLLSQDDYFL-UHFFFAOYSA-N 452.555 4.241 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 1201555 BJGHVUIHQZSCNL-UHFFFAOYSA-N 458.967 4.221 0 50 JIAA Cc1ccc(C)c(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)c1 2295699 UPRONVOZHIKPKB-UHFFFAOYSA-N 462.575 4.236 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 2853132 IEMAFJCWTOBJGS-UHFFFAOYSA-N 479.602 4.353 0 50 JIAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 2937485 GRXVXDZUDXUMKU-UHFFFAOYSA-N 458.580 4.071 0 50 JIAA COc1cc(OC)c(/C=C2\NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br 9295884 LBCZTFGLFUAJBP-ZSOIEALJSA-N 453.745 4.382 0 50 JIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2cccs2)cc1OCC1(C)COC1 12456605 OXQILOPIHRUVPI-MFUYTVRRSA-N 457.592 4.393 0 50 JIAA COc1cc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc(OC)c1OC 12649334 OSEHNXUUDAZGTC-NAZSJPOASA-N 491.386 4.001 0 50 JIAA O[C@H](CN1CCOCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 19313202 BUERTUSYUCOVIP-OAHLLOKOSA-N 468.189 4.013 0 50 JIAA Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3cc(Br)ccc3n2)cc1 20368463 MWAQSZLCXZQTKF-UHFFFAOYSA-N 468.395 4.425 0 50 JIAA O=C(c1n[nH]c2c1CCC2)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 20726804 DARLTJLZAUZGLB-HXUWFJFHSA-N 451.592 4.403 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N(CCc3cccs3)C(=O)Nc3ccccc3)C2=O)cc1 101155736 UGANRDBIOHOKRG-QFIPXVFZSA-N 491.569 4.334 0 50 JIAA COc1ccc(-c2nc(Cn3c(-c4ccc(Cl)cc4)nc(C)c(CCO)c3=O)c(C)o2)cc1 169754385 NXKAUCKFCKUPSB-UHFFFAOYSA-N 465.937 4.427 0 50 JIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc(OC)ccc3OC)C2)c1 170615311 TWCGWHYDJLGBTO-XMMPIXPASA-N 482.558 4.261 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21 245245142 AEFPDQHBOGSGGK-YDSTWLSQSA-N 489.881 4.098 0 50 JIAA CC1CCN(Cc2nc(N3CCCN(C[C@H]4CCCO4)CC3)c3c4c(sc3n2)CCC4)CC1 247822045 HDTXPDBFIFFVNN-HXUWFJFHSA-N 469.699 4.103 0 50 JIAA CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 253487440 KHJQVEMLSSPMAM-HQAQVQPGSA-N 494.592 4.056 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)N2CCC(C(N)=O)CC2)cc1Cl 1857799810 DPWUVQKJZWJEGI-PMACEKPBSA-N 478.980 4.029 0 50 JIAA CC1(C)Cc2c(cnn2-c2ccccc2F)CN(C(=O)N[C@@H]2CCCN(C(=O)c3ccccc3)C2)C1 1875281337 IIBRPFZKUCQBLN-JOCHJYFZSA-N 489.595 4.410 0 50 JIAA Cn1ncc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)Cc3ccccc32)c1Cc1ccccc1 2325825267 KJXMKLJGSDCYSB-OAQYLSRUSA-N 460.578 4.275 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cnn1C 674171 QMJZPPZJLIRXPU-DGCLKSJQSA-N 458.897 4.230 0 50 JIAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)CCc4ccccn4)c3n2)c1 883754 DNKDAOZAOMFZKN-UHFFFAOYSA-N 455.440 4.133 0 50 JIAA CN(c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)S(=O)(=O)c1ccccc1 1135958 DKRJNACHDFAGLM-UHFFFAOYSA-N 450.545 4.283 0 50 JIAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)s1 2230420 UQBYURBRMLURCE-IZZDOVSWSA-N 474.995 4.131 0 50 JIAA COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)cc1 2860653 LTZKJYIRSNKFAV-UHFFFAOYSA-N 476.558 4.373 0 50 JIAA O=C(COc1ccc(Cl)cc1Cl)NCCCNC(=O)COc1ccc(Cl)cc1Cl 8455685 XYDJSNMYBXTEPB-UHFFFAOYSA-N 480.175 4.381 0 50 JIAA O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 8610606 XIBJRAVZBMDEKD-UHFFFAOYSA-N 487.991 4.485 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 11910334 ACGSVGLTOUCARZ-XMMPIXPASA-N 495.023 4.398 0 50 JIAA C[C@@H]1CCCN(C(=O)c2cn(CCc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)C1 11912977 NSQFPYMSZYBKOD-OAQYLSRUSA-N 478.637 4.201 0 50 JIAA O=C(/C=C/c1cccs1)NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1 12041754 FUCSZZPGCPZFEY-VAWYXSNFSA-N 462.619 4.064 0 50 JIAA O=C1c2cccc(N3CCN(Cc4cc(F)ccc4F)CC3)c2C(=O)N1Cc1ccccc1F 12218061 IWSJAGNMNNBMRF-UHFFFAOYSA-N 465.475 4.222 0 50 JIAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=S)Nc1ccccc1 13323892 KARLNOMIXOWPDS-UHFFFAOYSA-N 456.618 4.314 0 50 JIAA COc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)N(C)C)C2)cc1OC 14733265 HAOJJXHCZYVURL-RBUKOAKNSA-N 480.527 4.328 0 50 JIAA CN(Cc1cc(-c2ccccc2)on1)[C@H]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 14746415 FUWBMNULJVDQSI-DEOSSOPVSA-N 481.600 4.263 0 50 JIAA COc1ccccc1CCC(=O)N1CCC2(CC1)C[C@H]2C(=O)NCC1(c2ccccc2)CCOCC1 14972152 IAIAGYRGEXXTNO-VWLOTQADSA-N 490.644 4.121 0 50 JIAA O=C([C@@H](c1ccccc1)C1CCCC1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14996533 LJIJPLCGNNPRDL-BDYUSTAISA-N 486.660 4.333 0 50 JIAA Cc1ccc(SCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 15835764 ZZDXZNAGPWUMNL-UHFFFAOYSA-N 454.617 4.483 0 50 JIAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(S(=O)(=O)c1cccs1)C2 19743733 UQYLRYJDDTWTLU-UHFFFAOYSA-N 470.494 4.421 0 50 JIAA Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1 210610771 IOMMMLWIABWRKL-OEMHODTASA-N 495.027 4.317 0 50 JIAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253487550 LQSGRURSAZWYKP-NOHMWWQBSA-N 494.592 4.056 0 50 JIAA CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1cc(Br)cc2nc(O)[nH]c12 1875309825 PEEQWGATYKCTGI-UHFFFAOYSA-N 472.318 4.265 0 50 JIAA O=C(NCCCCN1CCC[C@H]1CO)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 1875325621 QTIFMUPCLTXZFM-DEOSSOPVSA-N 483.616 4.113 0 50 JIAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@@H]3CC[C@H](c4ccccc4F)C3)cn2)CC1 1875327130 RPHVMLNHYLDNJP-ZWKOTPCHSA-N 484.576 4.131 0 50 JIAA COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(C(C)C)cc1 2325707611 GCZKHJAMYMVUSQ-UHFFFAOYSA-N 466.625 4.184 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 652459 CLRFFAJNUQSQIZ-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)no1 935643 HLTQWAJDMASTCF-OAHLLOKOSA-N 463.943 4.460 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NC[C@@H]3CCCO3)s2)cc1 1122653 KCHVBXPACUMWNJ-KRWDZBQOSA-N 492.644 4.016 0 50 JIAA CSc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 1150145 VCLMWZGBZHVSQW-UHFFFAOYSA-N 452.907 4.485 0 50 JIAA COc1ccc(CCNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9846031 KNMJTJAPXNMQGN-UHFFFAOYSA-N 490.984 4.038 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(Cc2ccc(Cl)cc2)N1 11840531 FSDJDRVWVYIAOH-RPLLCQBOSA-N 469.025 4.154 0 50 JIAA COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)cc1 11912841 QZUITCGVKWDBIM-NYYWCZLTSA-N 475.549 4.432 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cc(C)c(OC)cc3C)C2)cc1 12191647 RIMUBBNDHJDUKU-FTJBHMTQSA-N 497.705 4.220 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)[C@H](c2ccccc2)C2CCCC2)CC3)CC1 12282254 QCPBDBHKDLTXFZ-LOSJGSFVSA-N 495.664 4.326 0 50 JIAA C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1Br 12380894 DSZWGWWOTHOVRN-VIFPVBQESA-N 452.157 4.061 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2ccccc2)C(=O)N1Cc1cccs1 12454561 HYKNTXAVQOTJKQ-KCWPFWIISA-N 473.598 4.484 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1Cc1ccco1 14538871 ABEGYGJAFWWNKY-MRXNPFEDSA-N 476.533 4.288 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N2CCCCCC2)c1=O 14882347 MEWYSAFHTBKJFH-UHFFFAOYSA-N 478.637 4.345 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)Cc3ccsc3)cc12 14977365 UQQVAMWSDNFUGK-IBGZPJMESA-N 469.607 4.130 0 50 JIAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2-c1ccccc1 20220706 JYPMZXLTUWYJDS-UHFFFAOYSA-N 479.895 4.052 0 50 JIAA CN(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 253471008 JZDQPFMNHKCXQS-NANFOGFDSA-N 485.584 4.070 0 50 JIAA COC(=O)C[C@@H](c1cc2ccc(OC)cc2nc1O)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623751 JSQGQHWUQBXRSI-IBGZPJMESA-N 473.481 4.286 0 50 JIAA biogenic C[C@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162199 PJKUHYRTAURVEQ-SGNAILLMSA-N 461.687 4.252 0 50 JIAA Cn1ccnc1[C@@](O)(CCNC(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1)C(F)(F)F 920270730 LIEQJGHLYOVGSE-NRFANRHFSA-N 493.873 4.089 0 50 JIAA O=C(Nc1ccc(CC[C@@H](O)c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 1875312642 HQBWMJLBZHOSSL-RUZDIDTESA-N 464.587 4.390 0 50 JIAA O=C(Nc1ccc2n[nH]cc2c1Cl)c1cc(Br)nn1-c1ncccc1Cl 2325861215 JCUXUDMUOYTAEN-UHFFFAOYSA-N 452.099 4.465 0 50 JIAA CCS(=O)(=O)c1c(S(=O)(=O)CC)c2cc(C(C)(C)C)ccn2c1C(=O)c1ccc(F)cc1 1133784 ZDLWIXPLSYYQJW-UHFFFAOYSA-N 479.595 4.194 0 50 JIAA O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(I)cc1 2880232 INXPACPAHBCRFZ-UHFFFAOYSA-N 474.298 4.472 0 50 JIAA Cc1c(NC(=O)CSc2nc(-c3ccc(F)cc3)cs2)c(=O)n(-c2ccccc2)n1C 3405704 RIWBUXWOVAQFGU-UHFFFAOYSA-N 454.552 4.478 0 50 JIAA Cc1c(C(=O)N2CCN(c3ccccc3)C(=O)C2)sc2ncnc(NCc3cccs3)c12 11880865 NKVGJILRQRXYHU-UHFFFAOYSA-N 463.588 4.162 0 50 JIAA COCc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)o1 12041052 MGMHQOSJKWAMTK-FQEVSTJZSA-N 456.612 4.429 0 50 JIAA CCOC(=O)N1CCN(c2nc3cc4c(cc3cc2CN[C@@H]2CCOC(C)(C)C2)CCC4)CC1 12048246 CXBDNDIPSHMYON-HSZRJFAPSA-N 466.626 4.049 0 50 JIAA CCOC(=O)N1CCC(N2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)CC1 12074100 UFQQQGBLQATNSB-QGZVFWFLSA-N 451.995 4.400 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CCC(=O)N2)cc1 12165438 DPUPXCPOZQEMMY-HHHXNRCGSA-N 465.663 4.161 0 50 JIAA Cc1csc(SCC(=O)N2CCC[C@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)n1 12330706 RVXATNGXALXCAH-DLBZAZTESA-N 464.682 4.319 0 50 JIAA Cn1c(=O)c2c(-c3ccc(Br)cc3)n(-c3cnc4ccccc4c3)cc2n(C)c1=O 12428134 YYSFLLRFEKQRQM-UHFFFAOYSA-N 461.319 4.006 0 50 JIAA COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1O 15008923 ZMCHNVBVOJQMRY-CAOOACKPSA-N 491.363 4.455 0 50 JIAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 22204941 MPIFYFQVFLNUOD-XXBNENTESA-N 463.534 4.272 0 50 JIAA CCN(CC)C(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N(C)Cc2ccccc2)CC1 59759576 JLLOCBRDYBTTMM-UHFFFAOYSA-N 450.583 4.071 0 50 JIAA O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Br)cc2)NC(S)=N[C@@]1(O)C(F)(F)F 169294123 FOHCEMWNWDBGGA-HUBLWGQQSA-N 465.316 4.191 0 50 JIAA O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1 1353530731 AUGQXLGZOJHUBW-LOSJGSFVSA-N 480.568 4.230 0 50 JIAA O=C(c1csc(=NC2CC2)[nH]1)N1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1 1875318514 QKAMSPBZSFEGGM-UWJYYQICSA-N 495.576 4.332 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cnn1C 674174 QMJZPPZJLIRXPU-YPMHNXCESA-N 458.897 4.230 0 50 JIAA O=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 836799 YDELQAYVLLBVFC-HNNXBMFYSA-N 481.188 4.451 0 50 JIAA CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccc(OC)cc2)S1 2202229 ZGFDDUJTABRLIM-HSZRJFAPSA-N 485.587 4.394 0 50 JIAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1F 2887561 UFSNAOOYXJWPCO-CYBMUJFWSA-N 484.582 4.269 0 50 JIAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2)N1CCN(c2ccccc2)CC1 3011251 IFCZLDPAMCQEDK-AVRDEDQJSA-N 499.493 4.235 0 50 JIAA CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cccc(C)c2)[C@H](C)C1 8604822 OGSCKFWLPNOINK-QGZVFWFLSA-N 458.605 4.286 0 50 JIAA aggregator CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 9679100 REDXAILGZVKTQI-UHFFFAOYSA-N 461.367 4.050 0 50 JIAA CC1(C)C(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)C1(C)C 11912618 UDYHMHBJGJOSJF-MHZLTWQESA-N 494.661 4.054 0 50 JIAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)Cc4c(C)noc4C)c(C)o3)c2)cc1 11969533 NVBIZZKASMRPSW-UHFFFAOYSA-N 488.544 4.440 0 50 JIAA COc1ccc([C@@H](C)N(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)cc1 12245218 YTIUWHFYBVXJEG-WHLCRQNOSA-N 489.547 4.036 0 50 JIAA COc1ccc2c(c1)NC(=O)[C@H]2CC(=O)N1CCOc2c(cc(-c3cccs3)cc2OC)C1 12279336 LLSYWYVZWBIRTQ-IBGZPJMESA-N 464.543 4.279 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCCC[C@H]3CCN(C)C)c2C2CC2)n1 14956602 PDSQLZWOFKUEGB-FQEVSTJZSA-N 474.609 4.162 0 50 JIAA CN(Cc1cc2cc3c(cc2n(Cc2cccc(F)c2)c1=O)OCO3)C[C@@H](O)c1ccccc1 14999427 JUAZEDWGQVOWOD-XMMPIXPASA-N 460.505 4.083 0 50 JIAA COc1cccc(CN(C)[C@H]2CCc3c(sc4ncn(CCCOC(C)C)c(=O)c34)C2)c1 20539017 WUCFLLJNGRQMDX-IBGZPJMESA-N 455.624 4.271 0 50 JIAA Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2nc(C(F)(F)F)nc2n1 20546843 HYDSYQOUFRJUDH-UHFFFAOYSA-N 452.484 4.363 0 50 JIAA COc1cc2/c(=N\c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1 53683345 UHTHHESEBZOYNR-UHFFFAOYSA-N 475.362 4.426 0 50 JIAA biogenic,fda CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)CC1 55450605 UZEMUCHOXGRMFX-UHFFFAOYSA-N 458.271 4.110 0 50 JIAA O=C1NC(=O)[C@]2(Cc3cccc(F)c3N3CC[C@@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 226802744 AFTPUTHFBRVMRI-RRBBIIPZSA-N 469.516 4.404 0 50 JIAA CCOC(=O)[C@@H](Oc1ccccc1OC)[C@@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 238730475 HZDAVWPNTDXBJO-AHWVRZQESA-N 482.529 4.336 0 50 JIAA COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 245309148 BPVUKDFLTUMRHL-UARRHKHWSA-N 470.550 4.151 0 50 JIAA O=C(CCCc1nc(O)c2ccccc2n1)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942428 LOKMASWOTUUGBW-QFIPXVFZSA-N 480.568 4.214 0 50 JIAA O=C(c1ccc[nH]1)N1C[C@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360928 NSMCNEYEWABEPF-KAYWLYCHSA-N 450.546 4.153 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc(Br)c1 1172969 DLHQPDQTTOXRPW-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2 1195362 AMRNXBCJXHJKIT-UHFFFAOYSA-N 476.620 4.231 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1446575 MZCFUSHRHQEVOK-QGZVFWFLSA-N 473.813 4.366 0 50 JIAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1-c1ccccc1 1811330 XMMZVUYHUIAGIC-UHFFFAOYSA-N 465.560 4.298 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1OC 2869539 XFHBDILTGNDHLD-QGZVFWFLSA-N 488.993 4.430 0 50 JIAA CCc1nc2cc(C(=O)NCc3cn4ccc(C)cc4n3)cc(NC(=O)c3ccccc3OC)c2n1C 11789381 ZYMKTMQCTDVSSJ-UHFFFAOYSA-N 496.571 4.283 0 50 JIAA O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 11911379 GYJKREXLYGUERR-OFVILXPXSA-N 492.538 4.062 0 50 JIAA Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NCC4CCCCC4)c3=O)nc2c1 12151389 CQVRVSJRSJERRT-GOSISDBHSA-N 477.609 4.415 0 50 JIAA Cc1nc(C)c(CC(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)s1 12152669 WLSYQOAGRSGQRU-UHFFFAOYSA-N 476.646 4.046 0 50 JIAA CCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12453426 SXHQNTGFIBCTNW-UHFFFAOYSA-N 473.617 4.170 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3ccccc3C)C2)(c2ccccc2Cl)C1=O 14883155 SDZLBEPKEDPZHL-PIKZIKFNSA-N 497.035 4.478 0 50 JIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3sccc3C)c(N3CCOCC3)nc2c1 14883884 RPAXTYXAPHSVNA-JOCHJYFZSA-N 481.618 4.271 0 50 JIAA O=C1c2cccc(N3CCN(Cc4ccc5c(c4)Cc4ccccc4-5)CC3)c2C(=O)N1C[C@@H]1CCCO1 14996254 LSLHIKJLUVNINW-DEOSSOPVSA-N 493.607 4.355 0 50 JIAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 16250028 WFDXAEFMXYWOGG-UHFFFAOYSA-N 493.994 4.073 0 50 JIAA CC1=C(CC(=O)N2CCC[C@@H]2C(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101648225 SPKMYPWQGOEQLV-GCQICBPSSA-N 453.535 4.357 0 50 JIAA COc1cc([C@@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471437 SIBKSUDEUAESRN-QGZVFWFLSA-N 473.909 4.494 0 50 JIAA O=C1N[C@@]2(CCc3ccccc32)C(=O)N1Cc1nc(-c2cccc(Cn3cnc4ccccc43)c2)no1 904492992 XISICFPVKFTSQM-MUUNZHRXSA-N 490.523 4.028 0 50 JIAA CCS(=O)(=O)Nc1cccc(C(=O)N[C@H]2CCCN(c3ccc(Cl)c(Cl)c3)C2)c1 1875310580 VBDPOLMPDIFQTM-INIZCTEOSA-N 456.395 4.154 0 50 JIAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccncc2)cc1 877259 PUYIMJWZSHXSRO-UHFFFAOYSA-N 487.581 4.416 0 50 JIAA CCOc1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 939600 PZUINKUJNDVCSO-KRWDZBQOSA-N 460.814 4.427 0 50 JIAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)CCc4ccccn4)cc3N2)cc1 1071143 MMIODXWDJDHKIC-UYAOXDASSA-N 459.472 4.262 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(Cl)cc2)cc1 1142067 BDIIWUXHRXCEPK-UHFFFAOYSA-N 487.965 4.141 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)cc1 1168022 AGANJPJXTIZSRX-UHFFFAOYSA-N 496.585 4.404 0 50 JIAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCc1ccccc1 1171616 PYMUDJFKAOSWAT-LJQANCHMSA-N 475.339 4.228 0 50 JIAA O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1 2273547 WMBQUHXELVGIMM-UHFFFAOYSA-N 452.422 4.404 0 50 JIAA biogenic Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1C 2875218 SSZHCFKLFIZIMV-HNNXBMFYSA-N 486.375 4.010 0 50 JIAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCN2CCC[C@@H]2C1 8444801 OIHDSMHPHPZZFH-CQSZACIVSA-N 494.315 4.098 0 50 JIAA Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)O)c12)OC(C)(C)CC3 8876209 UTJDAYALMCIMIH-GOSISDBHSA-N 499.947 4.049 0 50 JIAA biogenic COc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3OC)c1 11839852 OFHPNLNEPKJBID-WDYNHAJCSA-N 486.612 4.494 0 50 JIAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4ccc(SC)cc4)CC3)C2=O)c1OC 12099393 PKSMMJWSCGYGDN-SANMLTNESA-N 483.634 4.148 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)CC(=O)N(Cc2cccnc2)C1=O 12099492 NWOMDXKVUVBQON-BTYSJIOQSA-N 485.559 4.132 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2OC)C4)c1 12125724 NOECFKCDKHHVHI-OAQYLSRUSA-N 489.641 4.408 0 50 JIAA Cc1c(C(=O)NCc2ccccc2OC(F)(F)F)sc2ncnc(N[C@@H]3CCOC3)c12 12245501 XMOWSDNUDJOTKR-CYBMUJFWSA-N 452.458 4.029 0 50 JIAA COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(C)=O)cc2c(OC)c1OC 12328575 LHCBWBNENVANLY-UHFFFAOYSA-N 455.530 4.057 0 50 JIAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2F)C4)n1 14955040 VBHYRZOHWZZPMK-LJQANCHMSA-N 465.598 4.148 0 50 JIAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N(C)CCOc2ccc(C)cc2)s1 14997936 UVLYYBFVXVFRGI-JOCHJYFZSA-N 455.624 4.154 0 50 JIAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(=O)c4ccccc4)cc3)CC2)cc1 16320077 AIUMDCDMCBCIAG-UHFFFAOYSA-N 477.586 4.287 0 50 JIAA CCO[P@](=O)(O)c1nc(-c2ccc(Cl)cc2)sc1S(=O)(=O)c1ccc(C)cc1 1857799173 PXCKCLGIDAQNRT-UHFFFAOYSA-N 457.897 4.452 0 50 JIAA Cn1cc(C(=O)N[C@@H]2CC[C@H]3CN(C(=O)c4cnc(Cl)c(Cl)c4)C[C@H]32)c2ccccc21 1875383499 WTZQXPCVRVZWDX-URKNILKWSA-N 457.361 4.161 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1189041 FXKAKFWBPOANSU-UHFFFAOYSA-N 468.531 4.060 0 50 JIAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)NC2CCCCC2)cc1 9030024 NSGLFPKVWYZMDD-UHFFFAOYSA-N 452.580 4.396 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 11973104 CLPNWRZWBGXWEA-RUZDIDTESA-N 474.634 4.020 0 50 JIAA Cc1nn(Cc2noc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)n2)c(C)c1Br 12372208 LHMYGNDMGWUCDP-UHFFFAOYSA-N 462.392 4.030 0 50 JIAA C[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 12384005 RAOSRQPTPQPCDL-GFCCVEGCSA-N 477.359 4.183 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cccc3cccnc23)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14749626 GKQPHZSCUGVHTQ-UHFFFAOYSA-N 486.597 4.496 0 50 JIAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cnc(-c5ccccc5)s4)CC3)C2=O)cc1 14749879 YPMDNQJFCITQQF-UHFFFAOYSA-N 476.602 4.248 0 50 JIAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H]1CCCO1 14988898 MVVJQXCJVAOTMI-DEOSSOPVSA-N 492.538 4.238 0 50 JIAA O=C1C[C@@H](Sc2nc3ccccc3s2)C(=O)N1c1ccccc1I 100113298 VBDHCTISBWBOBC-CQSZACIVSA-N 466.325 4.325 0 50 JIAA COc1ccc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1O 253471518 ULLOFLIJJWGVGD-FQEVSTJZSA-N 477.488 4.233 0 50 JIAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C 257372947 KNOFWHBRXRNINE-PCNHZBPMSA-N 484.593 4.134 0 50 JIAA COC(=O)c1c(C)ccnc1N1CC[C@H](C2CCN(C(=O)[C@H]3CCCC[C@H]3C3CC3)CC2)C1 1875337763 FJISYNHVQJJGCA-VABKMULXSA-N 453.627 4.458 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C(C)(C)CO 2325862451 UTBTWEATXUPLHY-RUZDIDTESA-N 457.578 4.315 0 50 JIAA Cc1nc(-c2cccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)c2)no1 2325870669 JSLNQGVLIMUERD-UHFFFAOYSA-N 485.703 4.109 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2 921592 XIMJMIHBGCXTQV-UHFFFAOYSA-N 495.395 4.140 0 50 JIAA Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 1162620 CHYHOWOJUIDBNM-UHFFFAOYSA-N 482.558 4.480 0 50 JIAA O=C(Nc1ccccc1OC(F)F)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 2869393 FCEVYIRQEQZAHC-HXUWFJFHSA-N 476.476 4.181 0 50 JIAA O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCN(c2ccccc2)CC1 9428083 OHZKFRNKPXIWGT-UHFFFAOYSA-N 458.949 4.066 0 50 JIAA COC(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc(SCc4ccccn4)ncc3C)C2)c1 11880305 FPYLLGMFSWFPRA-HXUWFJFHSA-N 462.575 4.279 0 50 JIAA Cc1oc(-c2ccc(NC(=O)c3cccnc3)cc2)nc1CNC(=O)[C@H]1COc2ccccc2C1 11880873 UMFSBGIUOKLCQU-OAQYLSRUSA-N 468.513 4.165 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCc3ccccc3)cnc2n1C[C@H]1CCCO1 14540488 XBKDWPFZYRYABK-LAUBAEHRSA-N 464.566 4.394 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)ccc1N1CCOCC1 16425964 QXVMIJYSVDNBFI-VQTJNVASSA-N 497.979 4.343 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-c3cccc(F)c3)c2)CN1Cc1ccc(F)cc1 55052912 SYTUIAHCMCDCAS-RPWUZVMVSA-N 450.485 4.178 0 50 JIAA COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217820748 RJMSUJXITXSBQX-FQEVSTJZSA-N 450.535 4.101 0 50 JIAA biogenic CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229840995 RTCSXXQUPAKSCE-RBZQAINGSA-N 456.498 4.223 0 50 JIAA O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 247766110 KXKNIYVDSZRZIK-FPOVZHCZSA-N 475.680 4.172 0 50 JIAA CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 1875254285 DHGXHVBNLIBBFJ-UHFFFAOYSA-N 469.563 4.127 0 50 JIAA Cc1cc2ccc(C(=O)N[C@@H]3CC[C@@H]4CN(C(=O)c5cc(F)c(Cl)cc5F)C[C@H]43)cn2c1 1875326959 NJZPABOVUZCBBR-JPEVHGAISA-N 457.908 4.460 0 50 JIAA C[C@@H](CNC(=O)c1ccccc1Cn1cc(-c2cccc(Cl)c2)nn1)C(=O)OC(C)(C)C 1875337272 VLJKAMHQYUPXEX-INIZCTEOSA-N 454.958 4.354 0 50 JIAA CN(Cc1ccc(Cl)c(F)c1)C(=O)[C@@H]1CC[C@@H](C(=O)N(C)Cc2ccc(Cl)c(F)c2)N1 2325816935 UIDYHKYYKOKUDY-PMACEKPBSA-N 470.347 4.009 0 50 JIAA COc1ccc(OCCN(C)C(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1Br 2325822587 CTRJEWGQHAGSTO-UHFFFAOYSA-N 462.319 4.148 0 50 JIAA CN(C(=O)c1ccc(S(N)(=O)=O)c(Br)c1)c1ccc(Oc2ccccc2)cc1 2325862809 JKOSEWALXCCNMO-UHFFFAOYSA-N 461.337 4.165 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 656191 FIDUQPIUWBRSPC-UHFFFAOYSA-N 484.021 4.193 0 50 JIAA O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1I 678881 AQZAUQHNTOWCLT-UHFFFAOYSA-N 481.142 4.490 0 50 JIAA COC(=O)c1c(C(=O)OC)c2cc(-c3cccc(C)c3)ncn2c1C(=O)c1ccc(OC)c(OC)c1 2532661 XXTGZSGHOOZONT-UHFFFAOYSA-N 488.496 4.131 0 50 JIAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cnn(CC)c4C)c3n2)s1 2794211 UZVAPPRPTINFTG-UHFFFAOYSA-N 462.501 4.494 0 50 JIAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 2849008 JGSYJNTXCFGEIK-UHFFFAOYSA-N 450.545 4.133 0 50 JIAA COc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1 3347467 UUTYPVHYRISWDI-FQEVSTJZSA-N 457.577 4.001 0 50 JIAA aggregator COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1cc(OC)cc(OC)c1)CC2 11840184 NSCBGHGNHUZLLX-SXOMAYOGSA-N 496.648 4.096 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)Cc3ccccc3F)cnc21 14532564 ACLRYDWUPCZGFF-WBVHZDCISA-N 468.529 4.000 0 50 JIAA COC(=O)c1cc(CNC(=O)CCn2ccc(C)n2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 14887375 NXHCDTAFZIXXGF-UHFFFAOYSA-N 494.979 4.008 0 50 JIAA COc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1C 19942822 IEPRPHGAXNVQNN-UHFFFAOYSA-N 450.604 4.408 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCCCCCC5)CC4)c3CO2)cc1 169758869 BGVQEFJHHNMOGM-VWLOTQADSA-N 494.636 4.245 0 50 JIAA O=C(CCCCCn1nnc2ccccc2c1=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1 334161259 XKBJPTJNJNTIFQ-RUZDIDTESA-N 466.545 4.134 0 50 JIAA C[C@@H](NC(=O)[C@H](CC(=O)O)N1CCCCC1)c1nc(-c2ccc(Br)cc2)cs1 2325877143 KGLFYBKMALAJLQ-DYVFJYSZSA-N 466.401 4.079 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)n1 667012 OMEQLKVBJQLNNB-UHFFFAOYSA-N 450.564 4.345 0 50 JIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)cc1OC 836991 BSQOHXFECLDBIU-MRXNPFEDSA-N 480.776 4.256 0 50 JIAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1C 1065761 WGOCCEQEAHIVLR-UHFFFAOYSA-N 467.566 4.206 0 50 JIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1 1460059 ANTWWGHYLWYWFH-UHFFFAOYSA-N 455.482 4.033 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)sc2c1CCCC2 2186850 WFYUALJKWZCGFC-UHFFFAOYSA-N 467.576 4.354 0 50 JIAA COc1ccccc1CNC(=O)[C@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1 8591203 IKNPHJJJFISHDW-SFHVURJKSA-N 465.554 4.138 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 12451171 IXADNKAWZNYFSE-UHFFFAOYSA-N 492.664 4.278 0 50 JIAA Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O 239090931 HLOGVJRVWAHNFV-WAQZHGQXSA-N 467.363 4.121 0 50 JIAA COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](C3CCCCC3)[C@H]2C1=O 240122532 WBVKHQKSXSTCGO-VAMGGRTRSA-N 454.548 4.102 0 50 JIAA CC(=O)Nc1cccc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)c1 263586074 PQGLHAXJRHUJJK-NRFANRHFSA-N 450.539 4.211 0 50 JIAA biogenic C[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 263587893 MNJMSLUEKDZHNU-KKSFZXQISA-N 461.566 4.368 0 50 JIAA O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 1775975379 APDVFHOMIGLBKH-UHFFFAOYSA-N 497.580 4.463 0 50 JIAA O=C(NCCc1ccn(-c2cccc(F)c2)n1)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 1875252953 TUGSAYWLCDJPIW-MRXNPFEDSA-N 461.463 4.001 0 50 JIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(I)c2)cc1 654373 BDZRCKPPSSFZKC-AWEZNQCLSA-N 484.359 4.107 0 50 JIAA O=C1C[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1 1064650 GKTCYEJNSFMAGC-FQEVSTJZSA-N 480.879 4.182 0 50 JIAA COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)c(=O)oc12 1075053 KUTBHDVNDLOLEW-UHFFFAOYSA-N 471.351 4.143 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2)nc2ccccc12 1140154 UKRWYPJSVYCNBT-UHFFFAOYSA-N 473.554 4.175 0 50 JIAA COc1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)ccc1OC(F)F 2792530 XEURGFWAKIMKRS-UHFFFAOYSA-N 469.293 4.106 0 50 JIAA Cc1cccc(N2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)N4CCCCCC4)c3=O)CC2)c1C 11783152 XGUCCRPOJSXOGA-UHFFFAOYSA-N 492.664 4.100 0 50 JIAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)[C@@H](C)c3n[nH]c(=O)c4ccccc34)C2)n1 11786633 MNSLKYDSSMFZBT-RXVVDRJESA-N 467.573 4.122 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)(c2ccccc2C)C1=O 11788401 UUYMFAHFTYBFRL-ZLZBJJAKSA-N 476.617 4.261 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N(C)C[C@H]3Cc4ccccc4O3)CCC(=O)N2)c2ccccc12 11998049 QMWNSCMNHYIVAN-MNNSJKJDSA-N 472.585 4.282 0 50 JIAA CCOCCCNC(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 12041150 AUBBWIUPKDSZES-UHFFFAOYSA-N 459.472 4.382 0 50 JIAA CC(=O)c1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)s1 14755859 FTOLGTPIJJZSBT-HSZRJFAPSA-N 494.588 4.202 0 50 JIAA CN1CCC[C@@H](C(=O)NCc2nc(NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)C1 14879448 BGCGHLZEMHGZQB-QGZVFWFLSA-N 457.500 4.219 0 50 JIAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(CC(C)C)cc2)CC3)c(C)c1 14879738 KNVULNDFZNTNBW-UHFFFAOYSA-N 459.638 4.124 0 50 JIAA CNC(=O)NC(=O)[C@H](Sc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C)c1ccccc1 241287070 LJOQEKILNBOZNO-LSTHTHJFSA-N 464.595 4.380 0 50 JIAA COc1ccc([C@H](CC(=O)NCCn2c(CO)nc3ccccc32)c2ccc3cccnc3c2O)cc1 1776111800 QSCPHSBJFAESCO-QHCPKHFHSA-N 496.567 4.129 0 50 JIAA C[C@H](Nc1ncc(C(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1Cl)c1cccnc1 1875252721 BPOFRUBCBJGRBM-IBGZPJMESA-N 493.995 4.057 0 50 JIAA CN(C)[C@@H]1CCN(c2ccc(NC(=O)[C@H]3CCC(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)nc2)C1 1875326067 ZDMVFFBXWVBYDJ-ALTZYDRJSA-N 497.643 4.341 0 50 JIAA CC(C)(C)c1csc(CC2(O)C[C@@H]3CC[C@H](C2)N3C(=O)Nc2nc3c(s2)COCC3)n1 2325829076 ZQGZOZKYUDSPIY-BVNGCHBVSA-N 462.641 4.102 0 50 JIAA CC(C)(Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ncoc1-c1ccc(-c2nn[nH]n2)cc1 2325853103 DFINXVSEQZMHND-UHFFFAOYSA-N 456.428 4.292 0 50 JIAA C[C@@H](C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1cnc(C(F)F)s1)c1ccc2c(c1)OCCO2 2325877699 XZSUNVTZNOWKBP-QKAVXHIFSA-N 499.539 4.168 0 50 JIAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 634934 GKTPWYLARQZDTF-UHFFFAOYSA-N 458.348 4.268 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(OC)cc2OC)c1C 812892 MYSJXNBKNWUKOY-UHFFFAOYSA-N 458.492 4.348 0 50 JIAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1ccc(Br)cc1 852380 LFPYUZZNQUMRID-OAHLLOKOSA-N 453.745 4.106 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(SC)c3)C2)cc1Cl 1061570 JPKRJOVXBPKXQT-AWEZNQCLSA-N 455.001 4.110 0 50 JIAA CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 1138931 UNTKBBGLNAXBIP-UHFFFAOYSA-N 479.602 4.145 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2cccc(Cl)c2)cc1 1139694 QCEFOXJQUIDTIY-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2Cl)cc1 1199468 HLAZKIMYJXWQEZ-UHFFFAOYSA-N 458.967 4.221 0 50 JIAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)NC[C@@H]3CCCO3)o2)cc1 2601810 ABQFVPXSRIYAGX-IBGZPJMESA-N 486.615 4.179 0 50 JIAA COc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccc(I)cc2)c1 2881416 OTINYNUZBBUJRA-UHFFFAOYSA-N 462.243 4.397 0 50 JIAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCc3ccncc3)c21 11789417 KYYNIEPDAVCLHD-JOCHJYFZSA-N 461.566 4.269 0 50 JIAA COc1ccc(CCN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)cc1 12149137 DVKBTRCGWIRNRJ-HXUWFJFHSA-N 475.614 4.213 0 50 JIAA O=S(=O)(Nc1ccc(N2CCC(NC[C@H]3CCc4ccccc4O3)CC2)cc1)c1ccccc1 12242873 RJKIVYUDPSDZHQ-RUZDIDTESA-N 477.630 4.440 0 50 JIAA c1ccc(COC2C3OC4OC2C(OCc2ccccc2)C(O4)C3OCc2ccccc2)cc1 14555996 QIKGPDYILNCGHY-UHFFFAOYSA-N 460.526 4.223 0 50 JIAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc3ccccc13)CC2 14978409 LNSGMNVMRLJMDW-NRFANRHFSA-N 453.590 4.300 0 50 JIAA O=C(Nc1ccc(Br)cc1Cl)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101314356 BBAWDZWRKFGTFX-RROVZYSISA-N 499.792 4.459 0 50 JIAA COc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)c(OC)cc1Br 170615023 HNYYVBCMIFHRNC-UHFFFAOYSA-N 458.717 4.436 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)Cc2ccccn2)c1 299766576 KCSHQNOZZCKJHK-RUZDIDTESA-N 464.635 4.451 0 50 JIAA O=C(OCc1ccccc1)N1CCC[C@H](S(=O)(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)C1 2325820465 XWRQOCSMIBHTQB-BVSLBCMMSA-N 462.999 4.307 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(OC)c(I)c2)sc2c1CCCC2 670824 OUOFMHBLUMCWTK-UHFFFAOYSA-N 471.316 4.279 0 50 JIAA COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c(OC)cc1Cl 826493 XUAFMXFQWDASDU-UHFFFAOYSA-N 456.646 4.282 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3n2)cc1OC 844981 VKLSZDPGIBCZSY-UHFFFAOYSA-N 462.453 4.424 0 50 JIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3N2)cc1OC 867126 HBWUGFIMWDRMMN-WFASDCNBSA-N 458.868 4.450 0 50 JIAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4c(C)nn(C)c4C)c3N2)cc1 884672 PEFBSPJBWGCVFB-WOJBJXKFSA-N 460.504 4.474 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C2CCCCC2)cc1Cl 1060495 DPAFNXDAQAZNPA-UHFFFAOYSA-N 494.997 4.082 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 1145794 CRKJOAVXTVICBC-QFIPXVFZSA-N 481.622 4.473 0 50 JIAA CCCC(=O)N(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C 2882292 OJUDICOQTXDRAR-UHFFFAOYSA-N 452.532 4.351 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1Cl 2884525 XUUQANSDPGKJQC-UHFFFAOYSA-N 476.904 4.407 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CCn2ccc(C)n2)O3)c1 11782354 XBRLEBJWCLVMNG-LJQANCHMSA-N 455.942 4.039 0 50 JIAA Cc1ccc(CN2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)s1 11783216 OMOQZDLJXWGLDG-MUUNZHRXSA-N 488.657 4.440 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3ccsc3)c21 11789430 IWOOHCYPRFMCDI-UHFFFAOYSA-N 463.563 4.037 0 50 JIAA Cn1nc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c2ccccc2c1=O 11934441 RDUQKYXGASMJLH-QFIPXVFZSA-N 451.526 4.336 0 50 JIAA CCCCc1nc(CN2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)c[nH]1 12203629 MEIQRRFMXVPKPB-DEOSSOPVSA-N 451.659 4.135 0 50 JIAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN([C@@H]5CCSC5)CC4)ccc3o2)cc1OC 12327464 SHOWAWRFYSCEQB-HXUWFJFHSA-N 482.602 4.491 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H]3CCc4ccccc4C3)cnc21 14539133 MFAMAECEFJPKPV-LJQANCHMSA-N 488.544 4.284 0 50 JIAA O=C(c1nn(CCCc2cccnc2)c2c1CN(Cc1c(F)cccc1F)CC2)N1CCCCC1 14743159 JQIXTIATVWYIQF-UHFFFAOYSA-N 479.575 4.374 0 50 JIAA O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14993716 VHICFRVUWQGRKE-UHFFFAOYSA-N 491.510 4.418 0 50 JIAA O=C(C1CCN(Cc2cccc3ccccc23)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 15856109 DKNKYFPCNIUIHR-UHFFFAOYSA-N 471.601 4.125 0 50 JIAA COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1OC 20602112 RGXIJSHYZIGSSG-UHFFFAOYSA-N 465.575 4.024 0 50 JIAA Cc1ccsc1C(=O)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 23360379 ZCFUSDKHKNNBKY-UHFFFAOYSA-N 490.673 4.453 0 50 JIAA Cc1cccc(NC(=S)N2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)c1C 54254371 GHYURUXRRRPHMR-UHFFFAOYSA-N 461.429 4.019 0 50 JIAA Cc1c(N/C=C2/C(=O)N(c3ccccc3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C 95528647 JUTUNRSYAJVTND-HAVVHWLPSA-N 450.498 4.124 0 50 JIAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@H]2C1 224759414 VVCWJEDYCKNMKU-VMDGZTHMSA-N 488.325 4.469 0 50 JIAA COCCN1C(=S)N[C@H]2c3cc(Cl)ccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 226927563 WDANGJAGXLTGMZ-WFXMLNOXSA-N 466.390 4.235 0 50 JIAA CCOc1ccc(-c2cc3c(=O)n(C[C@H](O)c4cccc(Br)c4)ccn3n2)cc1 263615869 FPKOAYLBWIWFSM-NRFANRHFSA-N 454.324 4.058 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)c1ccc2ccccc2n1 299772168 ZKUPRTXUSCJEGI-HSZRJFAPSA-N 456.502 4.246 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)cc1OC 299779405 UCALYIGOIQWPDM-UHFFFAOYSA-N 479.537 4.041 0 50 JIAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NC[C@H](c1ccc(F)cc1)c1c[nH]c2ccccc12 334160335 BFWVMGXQMZZAQB-PXDATVDWSA-N 484.531 4.086 0 50 JIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H](CCN5CCCC5=O)c5ccccc54)c3)cc21 771826041 MOSMXTHRHRAXEX-FQEVSTJZSA-N 481.556 4.097 0 50 JIAA COC(=O)[C@](C)(NC(=O)[C@H](C)n1cc(-c2ccc(Cl)cc2F)nn1)c1ccc(Cl)cc1 1875340693 NGUTVWDGLSKIAK-LAJNKCICSA-N 465.312 4.157 0 50 JIAA CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 1088865 OMPZIZHKOCPHOS-UHFFFAOYSA-N 458.543 4.383 0 50 JIAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1 1212875 PUVSZDZKBRIEBU-DEOSSOPVSA-N 455.514 4.468 0 50 JIAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(N)=O)c1C 2773783 UMXJYIYMWUBUKH-UHFFFAOYSA-N 459.351 4.437 0 50 JIAA Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1cccnc1 6429429 RIPPADHQXOFGFP-JAIQZWGSSA-N 450.495 4.303 0 50 JIAA Cc1c(O)nc(SCC(=O)Nc2ccc(Cl)cc2Cl)n(-c2ccc(F)cc2)c1=O 8590372 JSOALAMQYKLFOG-UHFFFAOYSA-N 454.310 4.423 0 50 JIAA COc1ccccc1C(=O)N(Cc1ccc(OCCCc2cccnc2)cc1)[C@H]1CCCCNC1=O 11790548 VLFSVRSHDHLUOF-SANMLTNESA-N 487.600 4.413 0 50 JIAA COc1ccccc1CCNc1nc(CN2CCC(C(=O)N3CCCC3)CC2)nc2ccccc12 11911411 IGYPSGPUUAROQL-UHFFFAOYSA-N 473.621 4.127 0 50 JIAA COc1cc(OC)c(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 12041833 QGAMWVJZRWNCJB-NDEPHWFRSA-N 479.573 4.394 0 50 JIAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1nc(-c3ccccc3)cs1)C2 12149447 VTTSYVDJIILADZ-DZGCQCFKSA-N 468.604 4.313 0 50 JIAA COc1ccc(CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc(C)s3)C2)cc1OC 12152378 IBWQWHDRLXZDNT-UHFFFAOYSA-N 493.629 4.225 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H]2CCc3ccccc32)cc2ncn(CCc3ccccc3)c12 12452241 OYBMQJHGRYECOE-QHCPKHFHSA-N 468.557 4.281 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1cccnc1SC)CC2 14732388 PUJVTDSPFQLHLW-UHFFFAOYSA-N 464.591 4.008 0 50 JIAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)COc2ccc(Cl)cc2C)C1 14996644 VPQOKBCRIGNWFL-IFMALSPDSA-N 470.997 4.118 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc1 15320284 NCOMBNUUPDWFMG-OAQYLSRUSA-N 465.531 4.132 0 50 JIAA CCOC(=O)[C@H](C)Oc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1Cl 16474507 OEHHHGVHEVLIQV-VBKZILBWSA-N 473.982 4.102 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1 32587338 FOZDBEAWUGFWKC-ZEQRLZLVSA-N 468.523 4.150 0 50 JIAA COC(OC)c1c(I)nc(Br)c2nc(C(C)(C)C)oc12 66054180 FGRZDFDEOGMTIP-UHFFFAOYSA-N 455.090 4.179 0 50 JIAA in-vitro O=C(OCc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239165223 NSJSPEGJFAYTIW-DIPHUWLNSA-N 461.945 4.048 0 50 JIAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccccc2OC)sc(C)c1C 245242301 YYEOWAPNRSYDNJ-RQADYFSKSA-N 486.634 4.467 0 50 JIAA CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n([C@H](C)C(=O)N2CCc3ccccc32)c1=O 1848442330 GMITWEJGTFBINV-GOSISDBHSA-N 484.531 4.239 0 50 JIAA O=C(O)c1ccc(CN2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857705886 ZJZRMXJYNDFRCO-DEOSSOPVSA-N 450.579 4.373 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1OC 845004 ODDSSNPNHNSJPO-UHFFFAOYSA-N 486.406 4.413 0 50 JIAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 1058069 WDTBHMOOVABWEM-UHFFFAOYSA-N 450.545 4.379 0 50 JIAA Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c1 1128455 ARPGZLMAHVCJEW-UHFFFAOYSA-N 487.537 4.348 0 50 JIAA Cc1ccc(Cn2cc(-n3c(S)nnc3-c3nn(C)c(C(F)(F)F)c3Br)cn2)cc1 2808457 YSCGBAXSDFBADC-UHFFFAOYSA-N 498.332 4.291 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccccc3C)cc2)cc1 2868940 XTOOWXYLSVBWIW-UHFFFAOYSA-N 484.643 4.492 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)c(C)c2)cc1 3612366 MJFKRGZYOJKUDD-UHFFFAOYSA-N 458.967 4.453 0 50 JIAA COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 8610734 RGEZHHPJMPGXBY-FQEVSTJZSA-N 469.545 4.163 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nnc2-c2ccc(Cl)cc2)cc1 9296421 KCNDYBMCFBFBAQ-HXUWFJFHSA-N 472.998 4.374 0 50 JIAA CN(Cc1cccs1)C(=O)c1cc(NC(=O)[C@@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11790844 CPFPAKVNDXJMRT-FQEVSTJZSA-N 452.580 4.292 0 50 JIAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1cccc(F)c1F)CC2 11840924 WXYFUNVOQHWZHS-RPBOFIJWSA-N 472.576 4.357 0 50 JIAA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2)C(C)C 12160930 YUFRQQCODFRXJG-SANMLTNESA-N 461.610 4.139 0 50 JIAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)c1ccc(-c3ccc(F)cc3)cc1)CC2 12208321 LNLYMGLHKDGJEF-VWLOTQADSA-N 457.549 4.489 0 50 JIAA CCCCc1nc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c[nH]1 12304689 CCSRYMWFQABPGB-DEOSSOPVSA-N 450.587 4.112 0 50 JIAA Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCc2c(cc(Cc3ccccc3F)c(=O)n2C)C1 14535799 GEAARFMRZQLZSC-UHFFFAOYSA-N 456.521 4.012 0 50 JIAA COc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1OC 15919334 YZNSFQNELXFWNN-IBGZPJMESA-N 471.575 4.205 0 50 JIAA O=C(NCCN1CCOCC1)c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc12 16392167 WUWFWZDCVOQTEC-UHFFFAOYSA-N 474.786 4.380 0 50 JIAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]21 101875524 QMCYFRPCUDWEKK-UHVFKWDWSA-N 494.341 4.190 0 50 JIAA COc1ccc(CCN2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@@H]3C3CCCCC3)C2=O)cc1OC 230130755 RCMACQQNRTZIDC-ISJGIBHGSA-N 464.562 4.001 0 50 JIAA COc1ccc(CCNC(=O)C[C@H](c2ccc(OC)cc2)c2c(O)c3ccccc3oc2=O)cc1 253471618 VZYKYFMFFIFOQQ-HSZRJFAPSA-N 473.525 4.397 0 50 JIAA Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2cc3ccccc3oc2=O)C(Cl)(Cl)Cl)cc1 1857800291 ONSUBLGVYIUWDC-GOSISDBHSA-N 474.749 4.001 0 50 JIAA COC(=O)c1cc(F)cc(C2(NS(=O)(=O)c3ccc(-c4csc(C)n4)s3)CC2)c1 2325876854 CMYMMZPQHDSZDZ-UHFFFAOYSA-N 452.554 4.073 0 50 JIAA COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1 1124533 BUEWVZNGPFMBOW-HNNXBMFYSA-N 467.576 4.431 0 50 JIAA Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCc1cccnc1 1432774 VDELADCQSIDHSB-UHFFFAOYSA-N 496.552 4.386 0 50 JIAA COc1ccc(C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2873831 LZVNWRFYRBOXES-UHFFFAOYSA-N 470.547 4.098 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2991234 CGQQTRINOOYKPN-UHFFFAOYSA-N 484.643 4.498 0 50 JIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 8454156 IVYPSLHPDTYJQJ-OAHLLOKOSA-N 480.380 4.052 0 50 JIAA O=C1N[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915419 JDMIFKVQXNVENT-VBQJREDUSA-N 451.203 4.236 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(C(=O)CC1=CCCCC1)CC2 11967181 OJDLNJAXTYBERP-DEOSSOPVSA-N 450.623 4.370 0 50 JIAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N(Cc1ccccc1)CC1CC1 12161967 SZRRWVJMYDCVNC-GDLZYMKVSA-N 467.569 4.107 0 50 JIAA O=C(c1ccc(-c2cccc(F)c2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2CCCn2ccnc2)C1 12246355 WOEGIZOEZSBWHV-NOZRDPDXSA-N 460.553 4.233 0 50 JIAA CC[C@@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 20910035 UPXCCRSJGUVCCH-RUZDIDTESA-N 453.602 4.410 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101132097 ZOFVMAZYNVBZSV-ABSDTBQOSA-N 462.999 4.157 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 143593570 MUUZFFUDOQWBMA-WMTXJRDZSA-N 494.931 4.417 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@H]4C[C@H](O)[C@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 253501813 WENNXORDXYGDTP-GRNULWAESA-N 490.725 4.437 0 50 JIAA O=C(CSc1ccc(Cl)cc1)N1C[C@@H]2CN(Cc3ccc(Cl)s3)C[C@@]2(CO)C1 1772810786 LRWOPXAMGOURDW-XOBRGWDASA-N 457.448 4.100 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H]3C[C@@H](C(F)(F)F)Oc4ccccc43)CCSCC2)o1 1776111934 YARGNXYNEKCZHK-YJBOKZPZSA-N 483.508 4.380 0 50 JIAA C[C@@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525623 PJKUHYRTAURVEQ-QILQSDMXSA-N 461.687 4.252 0 50 JIAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccc2nc(C(F)F)[nH]c2c1 1875287823 ATLBEXAOLVMTBH-CQSZACIVSA-N 474.475 4.222 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C)c2ccccc2)cc1 1147193 TUIPMRQERLVYMD-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA CCOc1ccccc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 1173953 SMFIQWGEKQJBMO-UHFFFAOYSA-N 452.576 4.214 0 50 JIAA O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(I)c2)cc1 9694200 SNAQXKIPXUVTEK-UHFFFAOYSA-N 486.265 4.494 0 50 JIAA CCCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21 9761264 BRMZSYVDBJDZBU-UHFFFAOYSA-N 496.593 4.004 0 50 JIAA COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)c(OC)c1Cl)CCO2 11783542 NSBZVSLFJDQXGD-OAQYLSRUSA-N 489.012 4.279 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H]2CCc3ccccc32)c2c(c1)ncn2Cc1ccc(F)cc1 11789687 XYJHPVWRPCSGCM-QHCPKHFHSA-N 472.520 4.226 0 50 JIAA C[C@H](Cc1ccccn1)NC1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 12036812 YQCNODIIHJWFNB-JOCHJYFZSA-N 454.618 4.470 0 50 JIAA CC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)cc2ncn(CCc3ccccn3)c12 12242704 DEZXRKPZVTYSQY-HSZRJFAPSA-N 475.593 4.054 0 50 JIAA Cc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641612 NNLGWCHMODXVMH-UHFFFAOYSA-N 474.492 4.024 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N2CCC(N3CCCCC3)CC2)C4)c1 14976987 GEBJMIBHMLYONK-JOCHJYFZSA-N 492.689 4.323 0 50 JIAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCc4cc(C(C)C)no4)c3)c2)c1 14987218 WJMYEBFNADQDRO-UHFFFAOYSA-N 457.534 4.403 0 50 JIAA CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 16115880 IHAHCRGGUQZFHC-HZBNVGEHSA-N 486.568 4.449 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(F)cc(F)c3)n2)cc1NC(=O)C(C)C 16651414 BGMPZSUIPWHTKD-OAHLLOKOSA-N 454.477 4.291 0 50 JIAA CCOC(=O)[C@H](CC(C)C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 16667857 WGRJOODZWQIHGV-MEPUESOJSA-N 487.394 4.314 0 50 JIAA O=C(CSCc1c(Cl)cccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19921217 YEUYRGFOLIUPJX-UHFFFAOYSA-N 453.391 4.300 0 50 JIAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101733737 HGUQHLLWEUHFAO-AUSJPIAWSA-N 453.391 4.494 0 50 JIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@@H](c1cccc(OC(F)F)c1)CC(=O)O3 252508144 XEEZIODYBFBRBM-GOSISDBHSA-N 471.456 4.075 0 50 JIAA C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)C1=O 818526254 KZAIUTGQVQGAPG-CIYIVXGDSA-N 483.543 4.006 0 50 JIAA COc1ccc(CCNC(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3n2C)cc1OC 888103617 QAKYMXSOBTVNNY-JOCHJYFZSA-N 458.562 4.416 0 50 JIAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C[C@H](N)C(=O)O)c2)cc1C 2325860399 HIKNOXBMBIUPGP-DEOSSOPVSA-N 454.530 4.363 0 50 JIAA COc1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc(OC)c1OC 997578 UPEOTUCUIKHGIP-UHFFFAOYSA-N 464.316 4.182 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 1114070 PSINRNCYDAZFMK-LJQANCHMSA-N 475.977 4.466 0 50 JIAA CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)sc2c1 1130092 SCLNKGNGSXEXAA-UHFFFAOYSA-N 451.529 4.204 0 50 JIAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1145800 PHFFTMOCFIBXRR-UHFFFAOYSA-N 453.347 4.094 0 50 JIAA O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(-c2cnc3ccccc3n2)c1 2879928 SWCVULINRMVIHU-UHFFFAOYSA-N 451.280 4.021 0 50 JIAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1C(=O)c1ccccc1 4542340 VWFCNEWJMRUJCG-UHFFFAOYSA-N 462.303 4.029 0 50 JIAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)N4CCCC[C@H]4CCO)c(C)c23)cc1 11782427 AABOSYBYCBQJDV-IBGZPJMESA-N 468.623 4.200 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2ccc(C)o2)c1=O 12040353 VDCCAVOZUNXJHB-NRFANRHFSA-N 491.588 4.141 0 50 JIAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3c(c2)OCO3)n1C[C@@H]1CCCO1 12159299 YFXMHINVXWPGAG-NRFANRHFSA-N 466.607 4.419 0 50 JIAA CN(C)C(=O)CCC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12246947 GDGMJNIIIHXUBI-UHFFFAOYSA-N 463.553 4.239 0 50 JIAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5cccnc5c4)CC3)ccc2o1 12247285 WVGKJCAHNDZXSZ-XMMPIXPASA-N 485.584 4.373 0 50 JIAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCCc1nc(-c3ccccc3)cs1)CC2 14533955 VPZPJBSFCAAUHL-IBGZPJMESA-N 475.618 4.098 0 50 JIAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1ccc(C(F)(F)F)cc1F)C2 14538310 WJSXSBZOSQMAIW-KRWDZBQOSA-N 452.496 4.334 0 50 JIAA COc1ccc(/C=C/C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3cscn3)c2)cc1OC 14885594 ZZUFCRVYVRVGNM-JARZOMNASA-N 481.618 4.389 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O 15072253 YMSLUXKPYOYUMC-DEOSSOPVSA-N 486.616 4.129 0 50 JIAA C[C@H](OC(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2)c1cccc(NC(=O)c2ccccc2)c1 725996510 JTPPDGOHBJEBER-FNLHRSDSSA-N 498.579 4.307 0 50 JIAA CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccn1[C@@H](C)Cc1ccccc1 2325776755 UQIFRLLWNHHCHA-QFIPXVFZSA-N 474.605 4.229 0 50 JIAA CC(=O)N1CCc2cc(Br)c(S(=O)(=O)Nc3cc(C(C)(C)C)ccc3C(=O)O)cc21 2325874215 DRIMVAQXTDXLTR-UHFFFAOYSA-N 495.395 4.155 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Cl)c1Cl 640253 DEWMEMHIALCABO-UHFFFAOYSA-N 493.434 4.368 0 50 JIAA O=C(NC[C@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 826544 HKISHZLIERJGSB-GFCCVEGCSA-N 469.261 4.086 0 50 JIAA O=C(O)C[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccccc1I 830387 XNPJLTKFUUMFJQ-GFCCVEGCSA-N 488.119 4.326 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c(OC)c1 1072647 XITAMEOWQDICAL-UHFFFAOYSA-N 498.582 4.459 0 50 JIAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)o1 1109564 NPBZKZQBGBBPAU-UHFFFAOYSA-N 454.324 4.257 0 50 JIAA CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 1130952 MUGSBVJIRCKRER-SFHVURJKSA-N 454.548 4.142 0 50 JIAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1 1430700 MAGFFJOBDMWMDK-UHFFFAOYSA-N 466.437 4.002 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C)c(C)c1 2885273 JVXMCZMJDMCRFI-UHFFFAOYSA-N 478.614 4.401 0 50 JIAA O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3nc4ccccc4[nH]3)CC2)C(=O)N1C1CCCC1 11912074 WKRNUQSEJYVOAW-NDEPHWFRSA-N 489.595 4.390 0 50 JIAA Cc1cc(C)n(Cc2ccc(C(=O)NC[C@H]3Cc4cc(Cl)cc(-c5ncccn5)c4O3)cc2)n1 11974135 WWJNRCPAZNWZHN-JOCHJYFZSA-N 473.964 4.392 0 50 JIAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)c1ccc(-n2cccn2)cc1 12152650 KHHOOFKGQVTJBF-MHZLTWQESA-N 495.583 4.157 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccc(Cl)c3F)CC2)[C@H]1OCCOC 12190643 ZWUXAFMWYCKVHT-RPWUZVMVSA-N 488.987 4.266 0 50 JIAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1 12245925 VRKSINOQGNXCRF-MHZLTWQESA-N 495.639 4.384 0 50 JIAA Cc1ccc(CNc2cc(C(=O)N(C)[C@@H](C)c3ccccn3)cc(S(=O)(=O)N(C)C)c2)cc1C 14533251 FSACQTJWLKBVKK-FQEVSTJZSA-N 480.634 4.394 0 50 JIAA O=C(NCc1cccs1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14743076 KZJBIJOUFNNAGY-LEWJYISDSA-N 465.594 4.323 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCC(C)C)cnc2n1CCc1ccccc1 14746972 DMDVQQYYSLOCSK-LJQANCHMSA-N 464.566 4.109 0 50 JIAA CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16475049 ZAFNFCNPQDEPLQ-CQSZACIVSA-N 457.379 4.432 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)CN1Cc1cccc(Cl)c1 55035797 OFUJYFJTLDBLAA-RPWUZVMVSA-N 462.977 4.404 0 50 JIAA O=C1[C@@H]2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@H]2C(=O)N1C1CCCCC1 104445640 JNFUVUMHVIBJRM-VAMGGRTRSA-N 456.340 4.023 0 50 JIAA Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 206401008 QBZYLYQISVSDHQ-INIZCTEOSA-N 450.438 4.443 0 50 JIAA CC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216048940 ZSYKLRRYERDEJG-NDHFTHCPSA-N 455.980 4.411 0 50 JIAA COc1ccc(CN2C(=S)N[C@H]3c4cc(Cl)cc(Cl)c4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1 226934381 VOQRNMMKFIGOKW-SPEDKVCISA-N 480.417 4.246 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 227307718 NVZNKRNUUTUOCC-BJESRGMDSA-N 473.891 4.241 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@@H]42)cc1 245257375 YWELTKFKWZLDPF-MSGBQLMNSA-N 499.350 4.345 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2CCCN21 247851637 VSTPGKXOXGIIRZ-HLIRBWCUSA-N 471.944 4.233 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2CCCN21 247851777 VZHMACPGRZDTGC-YDSTWLSQSA-N 489.881 4.098 0 50 JIAA C[C@@H](Nc1ncc(C(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1Cl)c1cccnc1 1875252722 BPOFRUBCBJGRBM-LJQANCHMSA-N 493.995 4.057 0 50 JIAA O=C(c1ccc2ccoc2c1)N1CC[C@@H]([C@@H]2CCCN(C(=O)C(F)(F)c3cccnc3)C2)C1 1875360390 HDMMETRQRPRLLO-WOJBJXKFSA-N 453.489 4.321 0 50 JIAA Cc1c(C(=O)N2C[C@H]3C[C@H](NC(=O)c4sc5nccn5c4C)C[C@H]3C2)csc1Br 2325876413 UQGSEOHWYQCROA-WDNDVIMCSA-N 493.452 4.117 0 50 JIAA Cc1ccc(C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)cc1NC(=O)Nc1ccccc1 2325878310 KVJLBJXYRZSKKZ-UHFFFAOYSA-N 473.533 4.361 0 50 JIAA O=S(=O)(NCc1ccccc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 754869 KNANOGJDCJVCSD-UHFFFAOYSA-N 456.372 4.305 0 50 JIAA biogenic CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1 792465 QTBMNRVLOYPZAS-UHFFFAOYSA-N 451.586 4.324 0 50 JIAA O=C(CS[C@H]1CC(=O)N(c2cccc(Br)c2)C1=O)Nc1ccc(Br)cc1 1225449 MEZOTDYHVSSYDO-HNNXBMFYSA-N 498.196 4.215 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccs1 8425306 GCTRAHAPNUTIQW-WBNHJWIASA-N 479.410 4.167 0 50 JIAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cc(C)c(C)cc4C)CC3)C2=O)c1OC 11815363 ZHCWBTRKPQLPMK-MUUNZHRXSA-N 479.621 4.352 0 50 JIAA COc1cc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1C 12150414 RHKIVBBTWRLENP-DEOSSOPVSA-N 492.616 4.451 0 50 JIAA C[C@@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 12380910 KUUUTAKSMKZRII-INIZCTEOSA-N 478.014 4.196 0 50 JIAA COc1cc([C@@H]2N[C@H](C(=O)O)CS2)cc(Br)c1OCc1ccccc1Cl 12418902 OGGFPBVDAWYNRE-WMLDXEAASA-N 458.761 4.478 0 50 JIAA CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 14986728 YOGOUCIZJFDQMQ-CQSZACIVSA-N 458.609 4.026 0 50 JIAA O=C(c1ccc(N2CCOCC2)cc1)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 15002243 MYXABPUGLCFFFK-UHFFFAOYSA-N 463.622 4.193 0 50 JIAA CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)n(C)c2cc(Br)c(OC)cc12 54959650 IUGIRVKMOMOLMY-UHFFFAOYSA-N 486.410 4.448 0 50 JIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cncs1 101775792 RPSOMISVHQQQCY-FQEVSTJZSA-N 455.605 4.137 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3cccs3)C2)c1 239653751 BLEPSCRRNFUTHB-HXUWFJFHSA-N 489.644 4.358 0 50 JIAA CC(=O)N1CC[C@H](CN(C)C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875317640 GKJFKCDSPCLNKL-OAHLLOKOSA-N 460.456 4.157 0 50 JIAA C[S@](=O)C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861570 UDRCEHWUKLOLGM-YHZWMNSLSA-N 495.608 4.391 0 50 JIAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 884694 NXVJAWADWCWNAB-CVEARBPZSA-N 466.895 4.477 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)Nc3ccc(C)cc3)n2)cc1 920558 HOVWBEMQXHLWPD-UHFFFAOYSA-N 479.480 4.282 0 50 JIAA CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1063179 VUPXFPKISNJNJD-UHFFFAOYSA-N 453.589 4.167 0 50 JIAA CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O 1129663 AQDJRKLYYILWBW-CXUHLZMHSA-N 479.714 4.142 0 50 JIAA CC(=O)Nc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c1 1452626 XVDBGTCAWMCQDM-MRXNPFEDSA-N 459.786 4.058 0 50 JIAA O=C(Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccccc1 8607409 FRPHDSAUZJMFHL-UHFFFAOYSA-N 459.527 4.244 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(C)s3)CC2)[C@H]1OCc1ccccn1 12154859 PVAOGFYLCCILSI-RPBOFIJWSA-N 475.614 4.402 0 50 JIAA COc1ccccc1OC1CCN(C(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)CC1 14881584 GKYZTHIRYRKVAP-SANMLTNESA-N 470.997 4.390 0 50 JIAA COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)c1 15006397 CYLHLPOWRVFBSP-UHFFFAOYSA-N 471.557 4.250 0 50 JIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCOCC1)C(=O)c1cccc(OC)c1OC 19798868 HYIGSSCLDXWWHL-UHFFFAOYSA-N 499.995 4.031 0 50 JIAA COc1cc(OC)cc(C2=NN(C(=O)c3ccco3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1 170615733 QIPNHBXHJCLYFH-FQEVSTJZSA-N 466.490 4.314 0 50 JIAA COc1ccc(-c2oc3c(Cl)cc4c(C)c(CC(=O)O)c(=O)oc4c3c2CC(=O)O)cc1 1848443412 PKBTXVSNDWYZHU-UHFFFAOYSA-N 456.834 4.431 0 50 JIAA C[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)Nc1cc(Br)c2cn[nH]c2c1 1875349630 GBAZGZBOFOGUTL-QMMMGPOBSA-N 456.127 4.389 0 50 JIAA O=C(N[C@H]1CCCC12CN(c1nc(-c3cccnc3)nc3ccccc13)C2)c1ccc(F)nc1 1875389461 PMDLSKCRAQCDBJ-NRFANRHFSA-N 454.509 4.015 0 50 JIAA O=C(N1CCC(O)(Cn2cc(-c3cc(F)c(F)cc3F)nn2)CC1)C(F)(F)/C=C/c1ccccc1 2325870840 RLFKYDHDZNYNJQ-VOTSOKGWSA-N 492.448 4.065 0 50 JIAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Cl 1071841 NEOWTBREOOSGGF-UHFFFAOYSA-N 474.966 4.187 0 50 JIAA COc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1cccs1 1077210 CILIGDQAYUFCBT-LJQANCHMSA-N 455.561 4.120 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)o1 1115450 WGZASVGGEZKLCY-UHFFFAOYSA-N 473.308 4.038 0 50 JIAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(NC(C)=O)cc3)c3ccccc23)ccc1C 1288607 DLFJESJGXGXQJF-UHFFFAOYSA-N 461.547 4.215 0 50 JIAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 2871492 MCKZZNYWSJKKIZ-UHFFFAOYSA-N 481.315 4.004 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 2991880 QRAXBXAPOWVOLQ-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA CSCCNC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 11909891 FGAOUANFADXQIH-UHFFFAOYSA-N 456.637 4.253 0 50 JIAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)Cc1ccc(N3CCNC3=O)cc1)C2 14991447 ZVEZUZFPKRVFRS-UHFFFAOYSA-N 477.586 4.225 0 50 JIAA O=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1)c1cccc(N2CCCC2=O)c1 15007399 XZTYQRAWUBAUNZ-SANMLTNESA-N 455.558 4.179 0 50 JIAA COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 15919361 NONBOPLFGGVILN-UHFFFAOYSA-N 492.663 4.081 0 50 JIAA Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCc4c(cnn4-c4ccccc4)C3)c2)c1 479323490 XSYGZLAHMWPZMT-UHFFFAOYSA-N 486.597 4.488 0 50 JIAA Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC([C@@H]4C(=O)Nc5ccccc54)CC3)ccc12 1325683640 IXGHHBCXZAXCFF-DEOSSOPVSA-N 451.530 4.317 0 50 JIAA CCn1ccc2c(CN3CCCNC(=O)CC[C@@H](c4ccccc4)CCNC(=O)C3)cccc21 1875241769 GNCHWDITAVTKBN-HSZRJFAPSA-N 460.622 4.053 0 50 JIAA Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)Nc3ccc(N4CCN(C5CC5)CC4)cc3)cc12 2325714035 GYZVLAQFZPQZGD-UHFFFAOYSA-N 492.587 4.142 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 678226 VYMZRINKLLBQJX-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)cc1 866015 ASOITJRWCUIJLV-UWJYYQICSA-N 490.482 4.499 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1cc(Cl)ccc1Cl 1138302 QZSGYDNCNPFZES-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 1155517 JNOUHXKPQIBVOR-NRFANRHFSA-N 452.898 4.002 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)c(C(=O)OCC)c1C 2140641 COQJPUWEUMJODS-UHFFFAOYSA-N 475.548 4.191 0 50 JIAA COc1ccc2c(c1OC)C(=O)N(c1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)C2=O 2798438 QMVXMQWRPGGILT-UHFFFAOYSA-N 479.329 4.387 0 50 JIAA CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 3801027 QNQZBKQEIFTHFZ-GOSISDBHSA-N 461.386 4.012 0 50 JIAA investigational COc1ccc(Br)cc1CNC(=O)CN1C(=O)c2cccnc2Oc2ccc(C)cc21 8590317 RSWQBXRDWXQHFU-UHFFFAOYSA-N 482.334 4.230 0 50 JIAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc(F)c(F)c2)CCO3)CC1 11791480 ZNKFQBUCOVAGKG-UHFFFAOYSA-N 465.544 4.238 0 50 JIAA COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1cc(C)nc3cc(F)ccc13)CCO2 11814726 ATKZINWLQXREDP-RUZDIDTESA-N 491.563 4.245 0 50 JIAA Cc1ccn(CCC(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)n1 11840894 ORDHDQAFSMNFMW-UHFFFAOYSA-N 478.597 4.261 0 50 JIAA CCC(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccn3)CC2)c2c(c1)nc(Cc1ccccc1)n2C 12246237 SXIUPPOWXWBGLV-UHFFFAOYSA-N 497.599 4.031 0 50 JIAA CN(Cc1cccc(OCCNC(=O)[C@H]2CCCCCN2C)c1)Cc1cccc2cccnc12 12283558 PXXLZIHZSLQOSN-AREMUKBSSA-N 460.622 4.236 0 50 JIAA C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12381077 KLAUTQVJORACER-QIVAEQKXSA-N 499.950 4.347 0 50 JIAA CCCN1CCC(N2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)CC1 14531754 PHXHQSQWUPLKQW-UHFFFAOYSA-N 483.701 4.034 0 50 JIAA CC[C@H](NC(=O)c1cn(CCOC)cc(C(=O)N(CC)Cc2ccccc2)c1=O)c1cccs1 14882801 PHEGLTKWEJXESJ-QFIPXVFZSA-N 481.618 4.100 0 50 JIAA COc1ccc(CN2CCOCC2)cc1OCC[C@H]1CCCCN1C(=O)c1sccc1C 15000609 FALOWCBVXLBLAU-OAQYLSRUSA-N 458.624 4.361 0 50 JIAA COc1ccc(O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)O[C@@H]32)cc1 228895770 QGMOSTNSEFFSBF-QHGAMFFLSA-N 462.498 4.396 0 50 JIAA CC1(C)CC[C@H](NC(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)c2ccccc21 477545249 VHLOAADEVGJGHL-VWLOTQADSA-N 498.631 4.302 0 50 JIAA CC(C)c1cccc(-n2cc(O)c(C(=O)N[C@](C)(CO)Cc3ccc(Br)cc3)n2)c1 2325862146 KQVZQVQYUXFFNM-QHCPKHFHSA-N 472.383 4.187 0 50 JIAA COc1ccc(-n2nc3ccc(NC(=O)c4ccc(I)cc4)cc3n2)cc1 828072 MHTQMCMSWCKVDH-UHFFFAOYSA-N 470.270 4.286 0 50 JIAA Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1 1050593 IKXBIAQCOFLDOX-SFHVURJKSA-N 472.994 4.383 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1146909 WOAXKCIPIFKLJD-UHFFFAOYSA-N 496.585 4.323 0 50 JIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1Cl 1196565 ZUXXMFBNWUCNLB-UHFFFAOYSA-N 492.766 4.227 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1Cl 2876779 UHMOFQYCMBDXEN-UHFFFAOYSA-N 496.994 4.267 0 50 JIAA CCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OCC(=O)O)Nc1ccccc1-2 8384630 FAZXGGBMZYMEOQ-GOSISDBHSA-N 489.351 4.380 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@@H](C)c2nccs2)c(CCc2ccccc2)n1Cc1ccccn1 11840313 QRXBMTSODDNMIB-IBGZPJMESA-N 458.587 4.333 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(C4CCCC4)CC3)ccc2o1 12156252 JDOHHEANQLRDTL-UHFFFAOYSA-N 462.546 4.318 0 50 JIAA O=C([C@@H]1CCCO1)N1CCOc2c(cc(-c3cccnc3)cc2OCCc2cccs2)C1 12243052 RWDMCEXZXHLWLS-QFIPXVFZSA-N 450.560 4.332 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C(=O)OCC)cc3)CC2)cc1 12292531 SNGDCVSLAAYZCN-UHFFFAOYSA-N 466.534 4.424 0 50 JIAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2 12374621 BPXZXWGRWYMIOV-PKTZIBPZSA-N 451.862 4.329 0 50 JIAA CCN(CC)CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(OC)cc12 12411635 MUYRAGAZBFYJIG-UHFFFAOYSA-N 480.447 4.434 0 50 JIAA Cc1cc(-c2cc3c(n(Cc4cccnc4)c2=O)CCN(C(=O)[C@@H]2CCOC(C)(C)C2)C3)ccc1F 14531202 DJCJXQLZJFKOIB-JOCHJYFZSA-N 489.591 4.496 0 50 JIAA COc1ccccc1C(=O)N(Cc1cc2c(OC)ccc(OC)c2nc1N(C)C)C[C@@H]1CCCO1 14981870 LVFCWGNVTYANHC-IBGZPJMESA-N 479.577 4.148 0 50 JIAA Cc1cccc2cc(CN[C@@H]3CCOC(C)(C)C3)c(N3CCC(N4CCC(O)CC4)CC3)nc12 20453204 HGJLSZYNPQCMQJ-HSZRJFAPSA-N 466.670 4.016 0 50 JIAA Br/C=C\C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 169838386 WDJBWFVVMHNEKN-CCENAQBLSA-N 469.998 4.065 0 50 JIAA O=C1c2cccc(N3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2C(=O)N1Cc1ccsc1 200559627 OAHZKMPJLSWNID-UHFFFAOYSA-N 495.988 4.249 0 50 JIAA O=C(Cn1cc(C(=O)c2cccc(F)c2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(Cl)cc1 219344861 SKWQMCYUPLJNFS-UHFFFAOYSA-N 478.863 4.392 0 50 JIAA O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCc2c(Cl)cccc2C1 299778825 OPCHNGXKEFBNGA-DEOSSOPVSA-N 490.909 4.493 0 50 JIAA O=C(NCc1ccnc(Oc2ccccc2F)c1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 1875331094 OXLVVSPUMORHMJ-JOCHJYFZSA-N 471.488 4.490 0 50 JIAA COc1cc(C(=O)N2CC(c3cn(-c4ccc(C(F)(F)F)cc4)nn3)C2)c2ccccc2n1 1875338476 YUYXHJVGHMWOMR-UHFFFAOYSA-N 453.424 4.083 0 50 JIAA CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc(Cc4cnc(C5CC5)o4)no3)CC2)cc1 2325850129 MWOYCSPYTYKZMP-UHFFFAOYSA-N 456.568 4.218 0 50 JIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 1232326 IQAZWRFJSYBQLG-MRXNPFEDSA-N 462.786 4.117 0 50 JIAA COc1ccc(-n2c(SCCCN3C(=O)c4ccccc4C3=O)nnc2-c2ccncc2)cc1 2684129 PJXCVDDTAHKMGB-UHFFFAOYSA-N 471.542 4.116 0 50 JIAA CO[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)c1ccccc1 14998328 WBLGAWZAQBHPJR-SVBPBHIXSA-N 471.601 4.391 0 50 JIAA CC[C@@H](C(=O)NC[C@H](C)Cn1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)c2c1CCC2 20607598 HCBKZKPOAJRTTN-FZMZJTMJSA-N 465.442 4.318 0 50 JIAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N2CCN(C4CCCCC4)CC2)C3)c1C 299758892 LLIPBVLPMOELIG-IBGZPJMESA-N 494.661 4.234 0 50 JIAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2onc3c2CCCC3)CC1 426399013 KNKDWMPZNOKITL-HSZRJFAPSA-N 487.641 4.368 0 50 JIAA Cn1ccnc1[C@@H]1OCC[C@H]1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1 1875326143 BZGHSPFFBCHZPW-ISKFKSNPSA-N 495.027 4.047 0 50 JIAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CC[C@@H](C(=O)NCc2ccccc2)C1 1875333793 LUPXQUNKTKULMM-GOSISDBHSA-N 469.994 4.462 0 50 JIAA COc1cc(CNC2CC(O)(C3(O)CCC3)C2)ccc1OCc1cccc(C(F)(F)F)c1 2325875344 OLGRWNBZUICMAH-UHFFFAOYSA-N 451.485 4.191 0 50 JIAA Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)C[C@H]2CCCO2)cc1 633594 DEYPIWBDRZQCCL-FCHUYYIVSA-N 478.614 4.334 0 50 JIAA Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 2176065 NIKTUMKYZRDISF-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccc(Cl)cc2Cl)on1 2799419 WZYGBOAPWLIYNW-UHFFFAOYSA-N 490.328 4.492 0 50 JIAA Cc1c(NC(=O)c2c(NC(=O)c3cccc(COc4ccc5c(c4)CCC5)c3)cnn2C)cnn1C 2800668 HFKUZJZMTMOCNM-UHFFFAOYSA-N 484.560 4.034 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2851154 MGGVXGMFNIKSLM-LJQANCHMSA-N 495.601 4.412 0 50 JIAA O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 6161517 NUSDZDKOZBXZOO-UHFFFAOYSA-N 466.788 4.162 0 50 JIAA Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c(C)c(C)sc32)cc1 8592188 UBZQJIXDHKUBQJ-UHFFFAOYSA-N 467.978 4.109 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CC(=O)N(Cc2ccncc2)C1=O 11782551 PADYTOAXLDELKI-FYWLWYTISA-N 471.601 4.014 0 50 JIAA Cc1ccc2[nH]c(SCC(=O)NC[C@H]3Cc4cc(Cl)cc(-c5cnccn5)c4O3)nc2c1 11838630 BKTZDNCNQVJNTL-MRXNPFEDSA-N 465.966 4.194 0 50 JIAA CN(C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1)[C@H]1CCOC1 11996084 SXJAKJROGNLBKY-HNNXBMFYSA-N 457.456 4.086 0 50 JIAA COc1cccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1 12037801 HOCROXDBMSALBJ-RUZDIDTESA-N 475.637 4.479 0 50 JIAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cccc(Cl)c3)C4=O)CC2)c1 12135276 FYTQQSLXYSRFPT-UHFFFAOYSA-N 475.976 4.467 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)C(=O)c3ccccc3)C2)n1 12212886 ZDKLCCIYKMWAQS-LJQANCHMSA-N 493.560 4.137 0 50 JIAA O=C(OCc1cc2c(cc1Br)OCO2)c1ccc(-n2cc(Br)cn2)cc1 12429054 IVFRZRKYHOTKTK-UHFFFAOYSA-N 480.112 4.483 0 50 JIAA Cc1ccc(CCC(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)cc1 14988231 DJADCFCJVYPLLE-QHCPKHFHSA-N 475.589 4.478 0 50 JIAA Cc1ccsc1C(=O)N1CCC[C@@H](COc2cccc(CN(C)Cc3cnn(C)c3)c2)C1 14988626 UQQRBVFCGVNIDE-OAQYLSRUSA-N 452.624 4.353 0 50 JIAA Cn1cc(C(=O)Nc2ccc(Br)cc2)c(C(=O)Nc2ccc(Br)cc2)n1 20617357 MBYNFGAYMOUIPD-UHFFFAOYSA-N 478.144 4.450 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3cccc4ccccc34)c2=O)=N1 33682644 AEOOJRFQGQHRJU-YJADQXIJSA-N 474.607 4.402 0 50 JIAA COc1cc2c(cc1OC)[C@H](NC(=O)[C@H](Cc1cn(C)c3ccccc13)NC(=O)OC(C)(C)C)CC2 263586324 SQIXMSKJOPNNOZ-YADHBBJMSA-N 493.604 4.435 0 50 JIAA biogenic Cc1cc(-c2cc(C(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)no2)ccc1OC(C)C 1857799434 CBVVSBRICPRKKD-GOSISDBHSA-N 474.604 4.328 0 50 JIAA COc1cccc([C@H](C(=O)O)N(C)C(=O)c2[nH]c3ccc(Br)cc3c2Cl)c1 2325824141 QPTMIJJDLUXIIC-QGZVFWFLSA-N 451.704 4.490 0 50 JIAA Nc1ccc(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1 639103 PUKIKYVFFAJQLV-UHFFFAOYSA-N 464.568 4.184 0 50 JIAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 1004004 AXHDAFQCQQLIAQ-UHFFFAOYSA-N 492.338 4.369 0 50 JIAA COc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 1127882 YMGAOANKWOPHAD-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC 1148473 CJIXPSMFWPKQPS-UHFFFAOYSA-N 457.910 4.070 0 50 JIAA O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)NCCOc1ccccc1 3000245 DWDFKBKHLXNUAH-UHFFFAOYSA-N 483.402 4.385 0 50 JIAA Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)O)c12)OC(C)(C)CC3 8876208 UTJDAYALMCIMIH-SFHVURJKSA-N 499.947 4.049 0 50 JIAA biogenic O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 9471546 FLAJTZWWOWHCMP-UHFFFAOYSA-N 465.922 4.412 0 50 JIAA COCc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCCN(C)C4)c3)oc2C)s1 11997648 CBHQNQACQKZDGL-SFHVURJKSA-N 482.606 4.068 0 50 JIAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)C1 12050560 FJQMVHWOLADSGQ-GOSISDBHSA-N 450.612 4.133 0 50 JIAA COC(=O)c1cc(CNC(=O)c2cccc(-n3nc(C)cc3C)c2)cc(NC(=O)c2ccccc2)c1 12080247 LPBJXVIEWROHEH-UHFFFAOYSA-N 482.540 4.458 0 50 JIAA COc1cc(CC(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc(OC)c1OC 12100410 KKWWAMLOSUOKPP-LJQANCHMSA-N 468.937 4.090 0 50 JIAA C[C@H]1CCCCN1C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12452291 PYXINZRNUROPGE-FQEVSTJZSA-N 464.610 4.149 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14749308 UREWUXVDEPKLLA-UHFFFAOYSA-N 478.618 4.132 0 50 JIAA CCC[C@@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14879023 DUGKXMGDNBEHGY-NLFFAJNJSA-N 455.624 4.383 0 50 JIAA CCOC(=O)N1CCN(C2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)CC1 14884989 RMIGKMAFAKDUNV-UHFFFAOYSA-N 485.028 4.264 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC(C(=O)N3CCCC3)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 14980262 NQOJLKJTWGTXGW-SSEXGKCCSA-N 487.644 4.186 0 50 JIAA CCN1CCN(C(=O)c2ccc(N3CCC(N4CCC5(C=Cc6ccccc65)CC4)CC3)cc2)CC1 14998051 ZAADWBIOIDWDHB-UHFFFAOYSA-N 484.688 4.494 0 50 JIAA O=C1N[C@](Cc2ccccc2)(C2CCN(Cc3cccs3)CC2)C(=O)N1CCc1ccccn1 20920349 OZLHIEOAVGLIQC-HHHXNRCGSA-N 474.630 4.131 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2C(C)C)nc1-c1ccc(F)cc1 55324826 KEFSCDJEBNGFOM-UHFFFAOYSA-N 450.562 4.066 0 50 JIAA O=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 100757605 QGZMSYNLKMFKKI-KRWDZBQOSA-N 484.741 4.403 0 50 JIAA Cc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239254611 YMGZLYJZDNKBBY-ZBWQPJPKSA-N 479.374 4.114 0 50 JIAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[C@H](c5ccccc5)C[C@@H]43)C2=O)cc1 248142920 QTUZRAUXMNMSGL-WYGIABMMSA-N 481.552 4.273 0 50 JIAA COC(=O)C[C@H](c1ccsc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415332 AZUSGXOILWPACX-GYCJOSAFSA-N 469.515 4.086 0 50 JIAA biogenic Brc1ccccc1-n1nnnc1CSc1nnc(CCCc2ccccc2)o1 1188849443 WFMMOIODIMBGGZ-UHFFFAOYSA-N 457.357 4.275 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(-c3ccc(OC)cc3)ncn2)c1 1875356945 SPYLVZRHHDXLLU-UHFFFAOYSA-N 474.970 4.088 0 50 JIAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 1051315 KXEZFOSYEYWZNJ-UHFFFAOYSA-N 460.515 4.142 0 50 JIAA O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)NC1c2ccccc2Oc2ccccc21 2386606 LHCASNYXSAWPNX-HXUWFJFHSA-N 460.486 4.158 0 50 JIAA biogenic,in-vitro Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12000455 NLBUXVOKJBIMFS-HHHXNRCGSA-N 474.649 4.455 0 50 JIAA Cc1cc(C)nc(-c2cccc3c2O[C@@H](CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)C3)n1 12048206 MAXZVTPZWIKUFC-XMMPIXPASA-N 467.573 4.356 0 50 JIAA CC(=O)NCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12244616 RLZGKIBIPNPFFA-NRFANRHFSA-N 488.034 4.116 0 50 JIAA CCOC(=O)C[C@@H](NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O)c1ccc(C)cc1 12413164 OWPZECBUVYWCKQ-HSZRJFAPSA-N 472.541 4.089 0 50 JIAA CC1CCN(c2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)SC4)CC1 20057093 HVABFZCNGDWQRS-UHFFFAOYSA-N 470.668 4.275 0 50 JIAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)c(C)c1 170615076 KDDNZUWRKMINPT-UHFFFAOYSA-N 488.245 4.339 0 50 JIAA COc1ccc(O[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)O[C@@H]32)cc1 228895758 QGMOSTNSEFFSBF-OFQUTMGHSA-N 462.498 4.396 0 50 JIAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCCCc4ccncc4)c3C3CC3)ncc1CC2 299774125 AUOQLIMVXKWGBB-UHFFFAOYSA-N 480.572 4.072 0 50 JIAA COc1ccc(COCCOC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)cc1 731060461 WGFBXNZTQZYWTH-UHFFFAOYSA-N 477.485 4.148 0 50 JIAA Cc1ccc2c(c1)C[C@H](C(=O)N(CCNC(=O)C1(c3cccc(Cl)c3)CC(C)C1)C1CC1)O2 2325829504 LIBQJYXHYKNYFL-YQXBWWBASA-N 467.009 4.427 0 50 JIAA CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3)cc12 645639 XDAAGHOAHCHAHM-UHFFFAOYSA-N 482.489 4.488 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Br)oc2N2CCOCC2)cc1 730278 UIYGQPOFQNZZST-UHFFFAOYSA-N 463.353 4.082 0 50 JIAA COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1OC 1156815 QTJQFFWCBYCQMI-UHFFFAOYSA-N 464.547 4.102 0 50 JIAA CCOc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2891163 DICAZKHUTKBQDV-UHFFFAOYSA-N 456.539 4.045 0 50 JIAA CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c1C 2994314 JUGFZYKYTYWIGF-UHFFFAOYSA-N 499.408 4.299 0 50 JIAA COc1ccc(CCNc2nc3cc(OC)c(OC)cc3c3nc(-c4cccnc4)nn23)cc1OC 8604731 DMDYAWFGITYTRR-UHFFFAOYSA-N 486.532 4.029 0 50 JIAA COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2c1C 9673198 RPKLYXZEDWZHSZ-CALCHBBNSA-N 470.591 4.346 0 50 JIAA CN(C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1)[C@@H]1CCOC1 11996083 SXJAKJROGNLBKY-OAHLLOKOSA-N 457.456 4.086 0 50 JIAA COc1ccc(CNC(=O)c2cc(NCc3ccccc3)cc(S(=O)(=O)N3CCCC3)c2)cc1 14731520 NRRZQCYYBCZFKQ-UHFFFAOYSA-N 479.602 4.022 0 50 JIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C/C=C/c3ccccc3OC)CC2)c1 14972441 PIXYLJRKDSBRAU-VQHVLOKHSA-N 450.579 4.496 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)c3cncs3)cc12 15070447 OECQFHUWSAYCPU-UHFFFAOYSA-N 452.536 4.210 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1c(F)cccc1F)CC3 15071015 ZKJVZNFITWPKQU-QGZVFWFLSA-N 466.557 4.411 0 50 JIAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19791232 GVPZSOVLNYHEEU-UYAOXDASSA-N 459.472 4.094 0 50 JIAA C[C@@H](C(=O)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21)c1n[nH]c(=O)c2ccccc12 43641966 TYXDGTCHWMYQIW-VSKXIEDZSA-N 456.590 4.053 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 137909796 KQPPGDLDKQTQST-ISJGIBHGSA-N 458.514 4.372 0 50 JIAA C[Si](C)(C)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc([Si](C)(C)C)cc2)cc1 169818775 RYGSFBARICQKAT-UHFFFAOYSA-N 480.876 4.154 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccccc4C)O[C@H]3C2=O)cc1 229969128 GCEGBVWWMQCHPV-BHDDXSALSA-N 462.527 4.284 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@@H]12 238881829 BKHDLVDPPNPVOY-JVRBIKQJSA-N 466.609 4.176 0 50 JIAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C(=O)OCc4ccccc4)CCCN23)c1 245255893 MFNIPGOPRSBYLE-JALVRWGXSA-N 496.563 4.134 0 50 JIAA CCNC(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 499550718 VZZHLUBIOLGSHE-SFHVURJKSA-N 463.578 4.306 0 50 JIAA Cc1sc2ncnc(N3CCC(C(=O)N4CCC([C@H]5C(=O)Nc6ccccc65)CC4)CC3)c2c1C 1318174785 PLWWEADVMLYXFC-HSZRJFAPSA-N 489.645 4.499 0 50 JIAA COCCn1ccc2ccc(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)cc21 1775972004 RUJSWXHAVOXICJ-RUZDIDTESA-N 467.569 4.457 0 50 JIAA C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](c1ccccc1F)C1CCCC1 2325861257 KMYNLAHISVPOCO-WGXRPPGPSA-N 484.593 4.054 0 50 JIAA CCc1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 653151 KOLFIQIDRKKSAL-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1OC 670006 RWHHSWARBLJIDW-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1O 680627 PCCSKQZZQYBJDJ-YJADQXIJSA-N 472.591 4.094 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 972346 XPFZLVKWVNTOJQ-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1220762 QKVQFNNUHVQIEJ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1 1282771 BFFBEEQIWJDTBL-UHFFFAOYSA-N 481.788 4.419 0 50 JIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Br 2978688 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479.537 4.192 0 50 JIAA O=S(=O)(NCC(F)(F)F)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391234 LQFZMSXRMWQXSO-UHFFFAOYSA-N 450.364 4.233 0 50 JIAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC(c2nc(Cc3cnc(C4CC4)o3)no2)CC1 2325850278 SNPHNRGIAGXSJP-UHFFFAOYSA-N 483.377 4.401 0 50 JIAA CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1ccc(OC)c(Br)c1 1121379 LYMYKTOCWVTRMB-UHFFFAOYSA-N 452.345 4.159 0 50 JIAA CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1 1128070 PTWCPRKIFCTWQM-UHFFFAOYSA-N 477.011 4.476 0 50 JIAA CCOc1ccccc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1173280 LZQVXBYCDRGIGL-UHFFFAOYSA-N 452.576 4.214 0 50 JIAA O=C1CN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 1193993 SSQWIRHWMZEVPH-NRFANRHFSA-N 457.349 4.182 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1205977 WNSHIYLTEKIXLO-UHFFFAOYSA-N 470.522 4.145 0 50 JIAA CCCCCCNC(=O)CSC1=N/C(=C/c2cc(Br)ccc2O)C(=O)N1CC 2184450 CWCFNLVIOLDQEB-FOWTUZBSSA-N 468.417 4.143 0 50 JIAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(c2ccc(F)cc2)CC1 2769060 AZJVJXQGBONGCD-UHFFFAOYSA-N 451.452 4.435 0 50 JIAA CCNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 2770139 VJKXIJFJBGDBIH-UHFFFAOYSA-N 485.516 4.193 0 50 JIAA COc1cccc(-n2c(CNC(=O)c3ccc4c(c3)OCO4)nnc2SCCc2ccccc2)c1 11913576 SISOOURPNAVLQD-UHFFFAOYSA-N 488.569 4.269 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cccc(C)c2)cc(C(=O)Nc2cccc(SC)c2)c1 14543726 JEWRKGXQIVQOJH-UHFFFAOYSA-N 455.605 4.489 0 50 JIAA COCc1c(C(=O)N[C@@H](C)c2csc(C)n2)c(=O)cc(C)n1CCc1cccc(Cl)c1 15001864 WUEMOTIHYNMINO-HNNXBMFYSA-N 459.999 4.455 0 50 JIAA Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F 43200720 NOSNHVJANRODGR-UHFFFAOYSA-N 466.481 4.130 0 50 JIAA in-man Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 245246403 KPDRMPVLXMQCKG-AEFRCRGFSA-N 490.774 4.386 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 247893134 BWDULSKNBNEGLX-POTDNYQPSA-N 486.568 4.230 0 50 JIAA CC(=O)N1CCN(C(=O)Nc2ccccc2C(=O)N2C[C@@H](C)C[C@H](C)C2)CC12CCCCC2 1465091056 SAXWIWZQMOBPQJ-PMACEKPBSA-N 454.615 4.204 0 50 JIAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 1775968486 KTOVFZWZWLRKOB-QHCPKHFHSA-N 478.552 4.181 0 50 JIAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(CC2CC2)c2ccccc21 1875304953 AHVAPIBSCLNXLR-UHFFFAOYSA-N 456.571 4.388 0 50 JIAA O=S(=O)(c1ccc(OCC2CCCCC2)cc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1 1875305408 CSXWRNBNMFOHBF-UHFFFAOYSA-N 490.573 4.027 0 50 JIAA COc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(Br)cc2C(C)C)CC1 1875318579 URMFHIMEKBFXJU-UHFFFAOYSA-N 467.429 4.400 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2cc(-c3ccc4ccccc4c3)on2)nn1-c1ccccc1F 2325853167 GEJHSORUDPCQIO-UHFFFAOYSA-N 454.461 4.418 0 50 JIAA Cc1noc([C@H](NS(=O)(=O)c2cnc(-c3ccc(Br)cc3)s2)c2ccccc2)n1 2325879017 FTFVQIFNHLICIE-QGZVFWFLSA-N 491.392 4.332 0 50 JIAA CCOC(=O)c1cc(C(=O)c2ccc(I)cc2)n2cnc3ccccc3c12 626870 HVKWAIGEFBUICR-UHFFFAOYSA-N 470.266 4.500 0 50 JIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3n2)cc1 647178 ILWONRKFCWDPOS-UHFFFAOYSA-N 462.863 4.349 0 50 JIAA C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)c2C(N)=O)C1 951154 SCLAANPFADBISS-ZDUSSCGKSA-N 459.527 4.025 0 50 JIAA O=c1nc2s/c(=C\c3ccc(-c4cccc(F)c4)o3)c(=O)n2c2sc3c(c12)CCCC3 1069612 WMSAJKBGZVUIKI-WQRHYEAKSA-N 450.516 4.157 0 50 JIAA Cc1cc(Cl)c(S(=O)(=O)NCc2cccs2)cc1OCC(=O)NC1CCCCC1 1116161 OXEQLUBJVVSUHM-UHFFFAOYSA-N 457.017 4.016 0 50 JIAA COc1ccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@](O)(C(F)(F)F)C2)cc1 1152020 LRECIRRVIWODSE-JOCHJYFZSA-N 450.457 4.393 0 50 JIAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCSc2ccccn2)cc1 6296271 HIXJPHCOJQYIJZ-UHFFFAOYSA-N 476.023 4.223 0 50 JIAA CCOC(=O)c1cccc(NC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)c1 8593866 NDBPTHZQTYFHDX-UHFFFAOYSA-N 498.587 4.464 0 50 JIAA O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1CCCO 8606564 SOASHBZWUBXFGG-SANMLTNESA-N 455.514 4.289 0 50 JIAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12244989 CTBHJVZZXITBNZ-RUZDIDTESA-N 474.605 4.426 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](CNC(C)=O)C2)cc1F 12453365 ACDCAWIJMBCQPC-FQEVSTJZSA-N 450.558 4.344 0 50 JIAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccccn3)CC2)N1CCc1ccccc1 14538393 BOFYERXGCOEJRQ-UHFFFAOYSA-N 454.574 4.123 0 50 JIAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](N(C)Cc1nc3ccccc3s1)CC2 14749688 VARRSIRXNSLDHD-IBGZPJMESA-N 459.619 4.232 0 50 JIAA CC[C@@H](O)C1CCN(Cc2nc(N(C)Cc3ccc(OC)c(OC)c3)c3ccccc3n2)CC1 14995006 JBDARZXVJVZLGS-HSZRJFAPSA-N 464.610 4.266 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(F)cc3F)n2)cc1NC(=O)C(C)C 16625709 NDDSCCJZBWVUDR-OAHLLOKOSA-N 454.477 4.291 0 50 JIAA O=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)NC1CCCCC1 20494028 DFAYNGKCHWBNIN-UHFFFAOYSA-N 454.423 4.415 0 50 JIAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccon1)C3 20599770 VFXNNDCWWPTYCF-QGZVFWFLSA-N 472.570 4.303 0 50 JIAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(C)(C)C(C)(C)C)ccc1OC(C)=O 22340851 WQGZSPMHHCXDFZ-HKWRFOASSA-N 452.551 4.332 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 245247535 VAXCKEORIYXHRH-LUKWVAJMSA-N 491.881 4.380 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 247906961 IJNJJXJJBDJGHF-POTDNYQPSA-N 498.510 4.241 0 50 JIAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NC3CCCCCC3)c2=O)cc1 299790362 BEPBAMBBBGDKEJ-UHFFFAOYSA-N 486.616 4.177 0 50 JIAA NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)[C@@H]3CCN(c4ccccc4Cl)C3)cc2)cc1 1875279505 QGISMGIGLDRUCO-MRXNPFEDSA-N 471.966 4.245 0 50 JIAA Cc1cc2ccc(C(=O)N[C@@H]3CC[C@H]4CN(C(=O)c5cc(F)c(Cl)cc5F)C[C@@H]43)cn2c1 1875326961 NJZPABOVUZCBBR-VELBRHGASA-N 457.908 4.460 0 50 JIAA CCCN1CCC[C@@H]1c1nc(COc2ccc(C(C)(C)C)cc2)nn1-c1ccc(S(N)(=O)=O)cc1 1875348292 MIVZXKWMPMNPRJ-HSZRJFAPSA-N 497.665 4.338 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1 881360 ZMNQWMOXMNIYKT-UHFFFAOYSA-N 458.923 4.211 0 50 JIAA COC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)ccc1Cl 1091369 WYNGUAATYHVXBK-MSSGHMPVSA-N 485.923 4.266 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 1151066 AYCPDZCUKIIADH-UHFFFAOYSA-N 482.558 4.096 0 50 JIAA Cc1ccc(CN(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 2835520 KTHHKXXTHSWRLH-UHFFFAOYSA-N 465.413 4.007 0 50 JIAA COc1ccc(/C=C/C(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC 9085865 WIPTZWOLPNMQDW-ZRDIBKRKSA-N 484.552 4.405 0 50 JIAA Cc1cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1 11785676 MNTNWHKZCBWZKU-VWLOTQADSA-N 468.601 4.134 0 50 JIAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)cc1C 12191529 XDWDBKYMHBYCGL-RPBOFIJWSA-N 454.636 4.086 0 50 JIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 14749359 DUMLNHYGWUSQKF-UHFFFAOYSA-N 487.579 4.002 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](c3ccccc3C)C2)(c2ccccc2Cl)C1=O 14883158 SDZLBEPKEDPZHL-RBTNQOKQSA-N 497.035 4.478 0 50 JIAA O=C(c1ccc(N2CCOCC2)cc1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 14969073 SWMZVBWSKVMWPZ-NDEPHWFRSA-N 487.600 4.319 0 50 JIAA O=C(c1cnn2cccnc12)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14971130 NIQOLEATVNDTTK-HSZRJFAPSA-N 474.536 4.311 0 50 JIAA CCOc1cc(CN2CCc3c(cnc(C)c3CNC(=O)CCOc3ccccc3)C2)ccc1O 14985665 ZEOAWXMYLIIDAA-UHFFFAOYSA-N 475.589 4.138 0 50 JIAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 14992053 UOAXBTCBPBHDCA-XZOQPEGZSA-N 477.634 4.321 0 50 JIAA O=C(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)c1ccccc1C(F)(F)F 14996918 QNSMZVCOWUHXDY-UHFFFAOYSA-N 499.537 4.017 0 50 JIAA CCOc1ccccc1NC(=O)CS[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 101159940 UHFOTJLCPUNMQF-QGZVFWFLSA-N 453.347 4.396 0 50 JIAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)c2n1C 299777945 LZDVAPDOJVFYQP-UHFFFAOYSA-N 496.571 4.049 0 50 JIAA COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)c(C(C)C)c2)Cc2ccccc21 2325819018 MTURSJSEBDPNKE-GOSISDBHSA-N 452.370 4.034 0 50 JIAA O=C(NC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N[C@H](CO)c1ccc(-c2ccccc2)cc1 2325879508 XZHLJVDQMVCTDI-HOYKHHGWSA-N 463.965 4.393 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1cc(C)cc(C)c1 1066465 KDFGFMJLNCBXQZ-UHFFFAOYSA-N 496.585 4.226 0 50 JIAA CCOC(=O)c1c(NC(=O)CC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)sc2c1CCC2 1801815 UGBBHEHGXRICBC-UHFFFAOYSA-N 490.603 4.108 0 50 JIAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2C)cc1 2835578 SUZMIRBSMRSKGM-UHFFFAOYSA-N 471.586 4.438 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)cc2nc(-c3ccccc3)n(C)c12 12243648 GRJJQTBDRFWTLG-QFIPXVFZSA-N 490.604 4.247 0 50 JIAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3ccc(F)cc3)cc(S(=O)(=O)N(C)C)c2)cc1 14731434 DMSSCVDAEIRSGD-QGZVFWFLSA-N 485.581 4.188 0 50 JIAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H]1CCc3ccccc3C1)CC2 14731570 RJQQJIRSNMMPMK-SANMLTNESA-N 474.649 4.327 0 50 JIAA COc1cccc(-n2cc(CNC(=O)CN3Cc4ccccc4O[C@@H](c4ccccc4OC)C3)cn2)c1 14951843 XIRVXRLYSHUJPP-MUUNZHRXSA-N 498.583 4.142 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1ccc(F)c(F)c1)CC3 14995997 CAXPKOLISBCMHC-SFHVURJKSA-N 466.557 4.411 0 50 JIAA O=C([C@H]1CC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2)N1CCN(Cc2ccccc2)CC1 14996762 AYARFIMYWYNMBX-SKQAHVGISA-N 475.677 4.176 0 50 JIAA COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OS(=O)(=O)c1ccccc1 16212416 BCOOQJNAPYXZML-UNOMPAQXSA-N 499.928 4.469 0 50 JIAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 17986734 WMLHRXIGEUEXOP-JSNMRZPZSA-N 484.346 4.414 0 50 JIAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1 20453604 QZEATKBEPYJQJQ-SHQCIBLASA-N 487.648 4.162 0 50 JIAA CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OC(C)=O 22310343 FNXBHKHBJNTZHS-UKWGHVSLSA-N 487.375 4.160 0 50 JIAA COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 30691754 XHOLNRLADUSQLD-UHFFFAOYSA-N 451.914 4.135 0 50 JIAA fda C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O 39387866 WBKFWYUPOQVZSB-ICSRJNTNSA-N 488.613 4.375 0 50 JIAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 247851706 AVMBLDLOZKYWKS-IXDOHACOSA-N 475.680 4.397 0 50 JIAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3ccccn3)C[C@H]12 248021426 LWWHUNKVRHOMNR-OZXSUGGESA-N 457.965 4.395 0 50 JIAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCCN1CCC(c2ccccc2)CC1 299757400 JDJHMXJUFIMZON-MHZLTWQESA-N 468.041 4.307 0 50 JIAA O=C(CCC(=O)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1)c1ccc(F)cc1 299783664 WVDFVUILPYBERS-QFIPXVFZSA-N 450.514 4.249 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 916070277 RMTXDQDMUAJWEF-UHFFFAOYSA-N 481.574 4.448 0 50 JIAA CC(=O)NCCN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)C1(Cc2ccccc2)CC1 1875354513 GZFNSRZERNFSHM-UHFFFAOYSA-N 455.407 4.037 0 50 JIAA CCOC(=O)CSc1nnc(NC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)s1 2325776646 FWXVBMPXRWCSNK-UHFFFAOYSA-N 461.569 4.084 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 842990 SKBYAYZENHPZOT-UHFFFAOYSA-N 484.574 4.163 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 972120 DFWYGGVHKKLTDX-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA O=C(NCc1ccc(-n2cccn2)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2801206 CSIVHVVTSDOVED-UHFFFAOYSA-N 452.396 4.124 0 50 JIAA O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 8397176 QNKZNCBEUNCRNR-UHFFFAOYSA-N 493.287 4.194 0 50 JIAA CCOc1ccc(CC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 8608924 QQWCYBRXCULIKS-JOCHJYFZSA-N 461.580 4.468 0 50 JIAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2cn3ccsc3n2)CC1 11782571 OCENXFXQVGJTRA-RUZDIDTESA-N 473.646 4.315 0 50 JIAA COCc1c(C(=O)N2CCCC[C@H]2c2cccnc2)cnn1-c1nccc(-c2ccccc2F)n1 12026948 RIMCQHGSSFDGII-QHCPKHFHSA-N 472.524 4.377 0 50 JIAA CSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cs1 12028595 RAPCVYVOCSULBK-AATRIKPKSA-N 470.645 4.158 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3ccon3)ccc2c1NC(=O)Cc1cccc(F)c1 12207932 CHGZQYUMDKCRLO-UHFFFAOYSA-N 468.510 4.023 0 50 JIAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCCC[C@@H]2c2cccnc2)c1=O 12247340 LSIBXBKNOOPEFA-XMMPIXPASA-N 462.594 4.256 0 50 JIAA CCOC(=O)C1CCN(Cc2ccc3c(NC(=O)c4ccccc4)c(C(=O)OC)sc3n2)CC1 12453537 UPXQUUBPBWONFM-UHFFFAOYSA-N 481.574 4.110 0 50 JIAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C/C(Cl)=C/c3ccccc3)CC2)C1=O 14540154 MXWQIGJRTOZERK-NKFKGCMQSA-N 467.997 4.212 0 50 JIAA Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2ncnc(NCCCN3CCCC3=O)c12 15001201 KGJPYOBOUOGGFE-UHFFFAOYSA-N 457.987 4.008 0 50 JIAA CCOc1ccccc1CN1C[C@H](NC(=O)c2cccc(-c3cccc(F)c3)c2)C[C@H]1C(=O)OC 55072905 QYQQVFBGPCCYKX-RPBOFIJWSA-N 476.548 4.437 0 50 JIAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2N2CCOCC2)cc1Cl 100838916 NUMXBSRZIHGPDJ-WDIJOQRFSA-N 491.975 4.049 0 50 JIAA O=C(N[C@H]1CCc2ccn3c2[C@H]1C(=O)C[C@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21 140768172 LFKSGZNDUOHQDY-DQXHVOOISA-N 470.525 4.099 0 50 JIAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1CCCOC 245343002 BIJJDOPQNDJKIG-NMMYMHLASA-N 490.025 4.370 0 50 JIAA Nc1nc(COC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)nc(Nc2ccc(F)cc2)n1 762230073 MOEDPUMYABNZTH-OAQYLSRUSA-N 485.475 4.148 0 50 JIAA Cc1ccc(C(=O)OCCCn2c(C)nc3ccccc32)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 1875256396 PFSPVMOFDALONT-OYRHEFFESA-N 457.530 4.356 0 50 JIAA CC(C)n1cnnc1-c1ccccc1NS(=O)(=O)c1c(Cl)nc2cc(Cl)ccn12 1875330451 YBCZYZXCUOKWRT-UHFFFAOYSA-N 451.339 4.281 0 50 JIAA Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H]2CCCC3(CCC3)O2)s1 2325828005 WFSCCKGOFYHGLC-UFYCRDLUSA-N 451.592 4.036 0 50 JIAA COc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc3ccccc3c2=O)cc1 633491 UQCJTZXIKARQDB-UHFFFAOYSA-N 477.542 4.142 0 50 JIAA CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21 2830960 SZYQBLBOAUXCRB-QFIPXVFZSA-N 462.340 4.074 0 50 JIAA CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1 2979311 LHVJXRKAPVYMEF-UHFFFAOYSA-N 453.349 4.264 0 50 JIAA Cc1ccc(NC(=O)CSc2nn3c(SCC(=O)Nc4ccc(C)cc4)nnc3s2)cc1 3668953 JJIVIIUINLSPMP-UHFFFAOYSA-N 484.632 4.264 0 50 JIAA COc1ccc(-c2n[nH]cc2CN2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCC(C)C)cc1 14532622 MONWDXYYHXCRCP-UHFFFAOYSA-N 467.614 4.139 0 50 JIAA CCc1cc(C(=O)N2CCc3c(cc(-c4ccccc4Cl)c(=O)n3Cc3ccncc3)C2)no1 14538056 AWNQDZXYPIGZNK-UHFFFAOYSA-N 474.948 4.361 0 50 JIAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16804843 WITQJJZOYDKJRJ-VOSMRYOYSA-N 482.627 4.037 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 19947413 XLUPBHHRAXXJSW-UHFFFAOYSA-N 466.559 4.314 0 50 JIAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCOCC3)[C@@H](c3ccccc3)C2)cc1C 35801702 WVNGYVAJWPXAQF-JOCHJYFZSA-N 453.633 4.331 0 50 JIAA O=C1[C@H]2[C@@H](c3cccc(O)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 135920559 QITWALHMIOPLRD-PWRODBHTSA-N 465.303 4.206 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5cc(C)cc(C)c5)CC4)c3CO2)cc1 169758765 HOTVRVFCQDSOHT-VWLOTQADSA-N 488.588 4.271 0 50 JIAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2)c1ccccc1 299786642 XMPMYTZWGGTBEK-AREMUKBSSA-N 468.557 4.074 0 50 JIAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)c1 729179988 GRTUDXMUAMPUSH-MRXNPFEDSA-N 493.560 4.493 0 50 JIAA Cc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 818194402 HHTCGHWRKAITNI-KGENOOAVSA-N 487.516 4.491 0 50 JIAA C[C@H](NCc1cccc(OCc2ccccn2)c1)c1cc(S(N)(=O)=O)c(Cl)cc1Cl 1875315451 VYGSHPRJYSLGKZ-AWEZNQCLSA-N 466.390 4.466 0 50 JIAA Cc1ocnc1-c1cn(CCCCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)nn1 1875353826 HHFWZQIKSVKFLA-QFIPXVFZSA-N 473.533 4.411 0 50 JIAA CN(C(=O)c1c(F)ccc2ccncc12)[C@H]1CCCN(C(=O)c2ccnc(F)c2Cl)CC1 1875383540 YHYRPMHYJKAGEK-HNNXBMFYSA-N 458.896 4.328 0 50 JIAA CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)CC(=O)c2cccc(Br)c2)c(F)c1 2325827016 RYGXYQJUWPVKJR-GFCCVEGCSA-N 464.287 4.182 0 50 JIAA CC[C@@](NC(=O)[C@@H]1COc2c(Br)cccc2C1)(C(=O)O)c1ccc(Cl)cc1 2325877725 YUQBIUPUCNDPSX-RBZFPXEDSA-N 452.732 4.160 0 50 JIAA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 645592 CXZIGEWIEGAIOF-UHFFFAOYSA-N 450.472 4.438 0 50 JIAA COc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c(OC)c1 655373 KGTJYISHPACFSH-HSZRJFAPSA-N 477.414 4.340 0 50 JIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)s1 945115 UGGRRSSAKDSLHM-UHFFFAOYSA-N 457.364 4.460 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc(Cl)cc1Cl 1116596 PVPYDHGBZOQPGW-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1 1129057 GSNNWCVFRNINCY-UHFFFAOYSA-N 487.537 4.294 0 50 JIAA COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 1137150 OHSQNXGPHADRPG-GIJQJNRQSA-N 492.347 4.246 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 1173632 RHADWFSJMAQXOV-UHFFFAOYSA-N 452.576 4.132 0 50 JIAA CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)[C@H](C(=O)OC)CC3)cc(OCC)c1OCC 4290614 JRCXPSBCKJFPTK-CQSZACIVSA-N 491.562 4.186 0 50 JIAA COc1ccc(OC)c([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)c1 8432399 QOENYIUDIWSFAE-GOSISDBHSA-N 461.312 4.009 0 50 JIAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O 9262582 ITKBXAIHQXETHP-SGEFVQMOSA-N 475.906 4.215 0 50 JIAA O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)C1 11787467 VFODDOJXOWWOJG-FVTFTPSCSA-N 487.575 4.167 0 50 JIAA CN(C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C/C=C/c3ccccc3)CC2)C1=O 12040392 UWULJHTUKOTJCN-QNPDBAMGSA-N 492.639 4.036 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)Cc1cccc(C)c1)C2 12451400 ROEBFEXUJYQDRG-UHFFFAOYSA-N 498.626 4.080 0 50 JIAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c(C)c1C 14881250 GEVAOKLLSFEGEG-XMMPIXPASA-N 492.616 4.451 0 50 JIAA COC(=O)CC[C@@H]1CN(Cc2ccc(OC)c(C)c2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206922057 LYAZIDSWSWNZHT-NOZRDPDXSA-N 483.628 4.109 0 50 JIAA CCOC(=O)[C@H](Cc1ccc(OC(=O)C2[C@@H]3CCCC[C@@H]23)cc1)NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 239347263 MORNFWPEAYSCAK-AJIIZAQNSA-N 453.579 4.055 0 50 JIAA O=C(c1ccccc1)[C@H]1[C@]2(C(=O)Nc3ccc(Cl)cc32)N2CCC[C@@H]2[C@@]12C(=O)Nc1ccccc12 252694851 QUGCUCOKYHBCCE-SAYRZEODSA-N 483.955 4.355 0 50 JIAA biogenic Cc1cc(=O)oc2c3c(cc(OCC(=O)N(C)C[C@@H]4CCCN5CCCC[C@H]45)c12)OC(C)(C)CC3 253411999 POLNJRBRJAQFIG-PZJWPPBQSA-N 482.621 4.307 0 50 JIAA biogenic CSCC[C@@H](NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)c1nc2ccccc2[nH]1 334162782 ZHPIYWXVDOJVGL-QGZVFWFLSA-N 469.563 4.002 0 50 JIAA O=C(c1cc(C2CC2)nc2c1cnn2Cc1ccncc1)N1CCN(c2ccc3ccccc3n2)CC1 1875254124 YNPCDESKMSCHCB-UHFFFAOYSA-N 489.583 4.263 0 50 JIAA O=C(N[C@@H]1CCCN(c2ccc(Br)cc2)C1=O)c1cccc(-c2ccccc2)n1 1875318481 RRJJVRDBSLJEDF-OAQYLSRUSA-N 450.336 4.437 0 50 JIAA CC(C)[C@@H]1CCc2c(sc3ncnc(NC[C@](C)(O)Cn4cc(Br)cn4)c23)C1 2325862250 NVROOYCTVCZANM-XCLFUZPHSA-N 464.433 4.274 0 50 JIAA Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 1773414 QNLBKCQOCMEIMO-UHFFFAOYSA-N 454.552 4.000 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 2988313 RRVGIBBDRDUXBM-UHFFFAOYSA-N 464.653 4.155 0 50 JIAA CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c1C 11783035 PMCNUJOUJMICEQ-RPBOFIJWSA-N 462.594 4.146 0 50 JIAA COc1cccc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)c1OC 11913452 DKVWQVFLQXAWAF-UHFFFAOYSA-N 479.537 4.041 0 50 JIAA COc1ccc(CNC(=O)c2ccc(-c3ccc(SC)cc3)nc2N(C)CCN(C)C)cc1 12040359 OBQDVOOISZPTLU-UHFFFAOYSA-N 464.635 4.407 0 50 JIAA CCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)CC2)CC1 12152037 QTPXTUZPBHACLF-UHFFFAOYSA-N 494.636 4.056 0 50 JIAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)NCCC(C)C)c1 12208076 RCWRUFCZUVMMNU-UHFFFAOYSA-N 479.621 4.301 0 50 JIAA O=C(Cn1ncc2ccccc21)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14745258 MIHNBWOKXKVXLM-UHFFFAOYSA-N 493.542 4.032 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3csc(Cc4ccccc4)n3)CCC(=O)N2)cc1 14986806 DYKRIDUIESBTIO-AREMUKBSSA-N 463.603 4.030 0 50 JIAA NC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Br)ccc1OC1CCCC1 16361964 MWEJBPAAHHGRDH-HXUWFJFHSA-N 472.408 4.186 0 50 JIAA C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1 20608132 ZEJIWNWXEYLTSV-AWEZNQCLSA-N 483.454 4.150 0 50 JIAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 238950514 YLOMWRCQPLJGGS-MXVIHJGJSA-N 464.997 4.205 0 50 JIAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Cl 239165283 NVADWSBNDSMZMX-ZORPKWTQSA-N 460.961 4.251 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1ccc(C)cc1O)CC2 299760484 TYSDUWMZYOSFRK-FTJBHMTQSA-N 485.584 4.159 0 50 JIAA Cc1ncc2c(c1CNC(=O)C1CCOCC1)CCN(C(=O)c1ccc(Oc3ccccc3)o1)C2 299774318 HAEZLKAXGAIDSP-UHFFFAOYSA-N 475.545 4.017 0 50 JIAA CCOC(=O)c1cc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)ccc2s1 1875305545 DSWJSTXYWLAARM-UHFFFAOYSA-N 490.578 4.257 0 50 JIAA C[C@H](CNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)CN1CCN(C)CC1 1875326079 ZJWKMQZGIQGZOE-RJRNSMGGSA-N 478.040 4.206 0 50 JIAA NC(=O)Nc1cc(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccc1F 2325852532 JZVFXBWQGROBLB-UHFFFAOYSA-N 496.442 4.388 0 50 JIAA O=C(c1ccc(COc2ccc(Br)cc2)o1)N1N=C(C(F)F)C[C@]1(O)C(F)F 655448 QDVNZAVAXSQBKM-KRWDZBQOSA-N 465.197 4.042 0 50 JIAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O 1131135 GFDJRKMZILOBRL-GKXUUXLPSA-N 477.542 4.186 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 1160900 CPHWTXKCGLVYMY-UHFFFAOYSA-N 466.559 4.001 0 50 JIAA CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 2835562 DSJIKDMTDBCJBR-UHFFFAOYSA-N 482.602 4.404 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1ccc(F)c(F)c1)C2 12052797 ZKVJHSSTLCPCHC-FNORWQNLSA-N 453.514 4.258 0 50 JIAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cccc(O)c4)CC3)C2=O)c1 14530466 FBPLVMOXCRZPCM-UHFFFAOYSA-N 465.594 4.246 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN([C@H](C)Cc1ccccc1F)CC2 14531161 VMUZFYHBZDMWTI-OAQYLSRUSA-N 467.585 4.092 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN([C@H]3CCc4ccccc4C3)CC2)N1Cc1ccccc1 14532633 RSFMJWNKUMUUKT-MHZLTWQESA-N 480.612 4.438 0 50 JIAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cnn(C)c3C)cnc2n1Cc1ccccc1 14538253 LCBPXZKDHXGUNZ-UHFFFAOYSA-N 498.543 4.371 0 50 JIAA Cc1nn(C)cc1CN1CCC(O)(c2ccc3oc(C(=O)NCCc4ccccc4F)cc3c2)CC1 14885645 JATFDCIEVQLJIQ-UHFFFAOYSA-N 490.579 4.070 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 15070407 VARCDRUKLDAGJC-IDISGSTGSA-N 468.569 4.123 0 50 JIAA Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1NC(=O)c1ccccc1 16650198 XKZXNJLCKQPOOA-OAQYLSRUSA-N 457.530 4.408 0 50 JIAA Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3cc(C)ccc3C(C)C)CC2)c1 20034454 TWIFJHYVLLDHQU-WMPKNSHKSA-N 498.708 4.347 0 50 JIAA biogenic COc1cccc(CN2CCN(C3CCN(c4cccc(NC(=O)c5cccnc5)c4)CC3)CC2)c1 22917702 AWGFZUJUYATUNU-UHFFFAOYSA-N 485.632 4.129 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCCCN2CCOCC2)cc1F 1775965326 VYOZCTJJKIAPCK-DHIUTWEWSA-N 492.595 4.019 0 50 JIAA COc1ccc(C(=O)[C@@H](NCc2csc(-c3ccccc3)n2)c2oc(C)cc(=O)c2O)cc1 1776111559 FCYDSRFICJRVTH-OAQYLSRUSA-N 462.527 4.500 0 50 JIAA C[C@](Cc1nc2ccccc2s1)(C(=O)N1CCN(C(=O)c2ccccc2O)CC1)c1ccccc1 1875315168 KHHSHGAPFRLLGX-MUUNZHRXSA-N 485.609 4.487 0 50 JIAA COc1cc(OC)c([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1OC 855119 VSUXNZDZSGUISX-DEOSSOPVSA-N 471.600 4.401 0 50 JIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1 1067480 OSRGWKSJOSYBGV-UHFFFAOYSA-N 462.984 4.319 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2)cc1C 1079093 UKKJRNUCVOISPM-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA CC(C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1142813 AQOLBHIGYVEHIU-IBGZPJMESA-N 495.601 4.410 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)N2CCCCC2)c1C 1168290 XTBOIVRZFDBKFI-UHFFFAOYSA-N 460.552 4.129 0 50 JIAA Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc(Br)ccc1O 9235333 YEAKSESYNFDZPC-UHFFFAOYSA-N 476.381 4.291 0 50 JIAA O=C1C[C@@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1cccs1 9892352 VCQZFBKXDXOXGX-XMMPIXPASA-N 460.599 4.024 0 50 JIAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c1=O 12204395 FQWIJOSUFHDYKL-FQEVSTJZSA-N 478.515 4.310 0 50 JIAA C[C@H](NC(=O)CSc1nnc(SCC(=O)N[C@H](C)c2ccccc2)s1)c1ccccc1 12401933 KITPITBFJHESBB-IYBDPMFKSA-N 472.661 4.477 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC3CCCC3)cnc21 14539311 BRKMBHPIXFEPJF-UHFFFAOYSA-N 464.566 4.395 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC3CCCC3)cc12 14541168 CSMNUGYPCSVCGQ-UHFFFAOYSA-N 464.566 4.395 0 50 JIAA O=C(CS[C@@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)Nc1ccc(Cl)cc1 100275899 JYJJEOHBJGMBKM-OAHLLOKOSA-N 458.845 4.242 0 50 JIAA biogenic Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)ccc21 253412009 PPSWHQKHFDSFBG-GOSISDBHSA-N 452.466 4.091 0 50 JIAA biogenic O=C(Cc1ccc(N2CCC(N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1)N1CCCC1 299776705 DCBLOTSSJZZMKW-RMKNXTFCSA-N 472.677 4.151 0 50 JIAA Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)N[C@H](C)c3nnc4ccccn34)cc2Cl)n1 1875257186 JOFNFRLDAFJKGX-CVEARBPZSA-N 480.960 4.278 0 50 JIAA CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(OC)c3)nc2s1 2876365 FERHVZKSJIVNDW-UHFFFAOYSA-N 455.561 4.401 0 50 JIAA CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1 4001765 WKVPOCJWCZSIQB-UHFFFAOYSA-N 489.985 4.117 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)NC[C@H]3OCCc4ccccc43)cc(NC(C)=O)c2n1C 11786650 LEXWZOPCSYGECN-RUZDIDTESA-N 484.556 4.251 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 11913234 APWGQNPBQABMKO-DLBZAZTESA-N 494.642 4.437 0 50 JIAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)c1ccc(F)c(Cl)c1)C2 12054551 SOUGFYXBOIUYED-UHFFFAOYSA-N 457.958 4.301 0 50 JIAA Cc1ccc(C)c(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)c1 12243149 GGJXQUHCARVNCY-IBGZPJMESA-N 460.603 4.439 0 50 JIAA CC[C@@H](C)n1cc(C(=O)NCc2c(F)ccc(C)c2F)c(=O)c(C(=O)N2CCCCCC2)c1 12329611 JOOFFNXRXUUNGB-QGZVFWFLSA-N 459.537 4.352 0 50 JIAA Cc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccc(Br)o2)cc1 13512888 FPSZMBGQCGUREK-MHWRWJLKSA-N 469.291 4.489 0 50 JIAA CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1CN(Cc1nc(-c3ccccc3)cs1)CC2 14537411 FRKMLIFXEIYFMC-UHFFFAOYSA-N 463.529 4.219 0 50 JIAA Cc1ccc(F)cc1CNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14878894 FCVHTEFEEHYEJT-HSZRJFAPSA-N 497.611 4.248 0 50 JIAA COCc1c(C(=O)NCc2cccc(OC)c2OC)c(=O)cc(C)n1CCc1ccccc1Cl 14985447 RGIFTKAMFXVRHR-UHFFFAOYSA-N 484.980 4.146 0 50 JIAA COc1cccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 15823043 VWGBGTUVMSDQAC-UHFFFAOYSA-N 470.616 4.107 0 50 JIAA O=C(Nc1cccc(N2CCC(NCCN3CC[C@H](c4ccccc4)C3)CC2)c1)c1cccnc1 23359900 MKRPCQBZRKTOBP-VWLOTQADSA-N 469.633 4.382 0 50 JIAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 244764171 PCOJKVRIJLMSTL-SBHAEUEKSA-N 457.921 4.443 0 50 JIAA COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 245311364 OCHUQYGNBIWJET-GSPCLOLRSA-N 456.523 4.155 0 50 JIAA C[C@@H]1c2cc3c(cc2CCN1[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)OCCCO3 245325625 GRPZIRYHAHMQKL-KUHUBIRLSA-N 460.452 4.118 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2cc3c(cc2O)OCO3)cc1 824655256 YTTVIDCJQQZQQN-HXUWFJFHSA-N 474.513 4.197 0 50 JIAA biogenic COc1ccc(-c2n[nH]cc2C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c(OC)c1 1775970760 CJDXKUZCFNSHPL-OAQYLSRUSA-N 496.567 4.264 0 50 JIAA O=C([C@@H]1C[C@H]1c1ccc(Cl)cc1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 1775976690 OTSLROLROAGNQV-BHYGNILZSA-N 472.788 4.015 0 50 JIAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)c1ccc2c(c1)CC[C@H](N)C(=O)N2 2325853627 XBDXKTDGRKURSH-JTSKRJEESA-N 453.546 4.071 0 50 JIAA Cc1csc(C(=O)N2C[C@H]3CC(NC(=O)c4sc5nccn5c4C)C[C@@H]3C2)c1Br 2325875926 GCQCVPVJKFMBHH-CHWSQXEVSA-N 493.452 4.117 0 50 JIAA O=C1NC(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)c(I)c2)N1 658497 JWCBBNRWZCYUMV-WOJGMQOQSA-N 470.266 4.204 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N(C)Cc3ccsc3)c21 12161612 AIBYEZPUPNWDOV-UHFFFAOYSA-N 468.604 4.499 0 50 JIAA Cc1ccc(C[C@@]2(CCC(=O)NCc3c[nH]nc3-c3ccc(Cl)cc3)CCC(=O)N2)cc1 12246254 RHWNSVXOYKVHMA-RUZDIDTESA-N 450.970 4.326 0 50 JIAA COc1c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)ccc(Cl)c1Cl 12418050 CEDDWCCWBYMPIG-UHFFFAOYSA-N 459.439 4.277 0 50 JIAA COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2C(F)(F)F)c(OC)c1 13124614 WHULWISFWJGIMZ-LJQANCHMSA-N 459.428 4.242 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cccc(F)c3)CC2)N1CCc1ccccc1 14533063 DVHSGYNYIHAWEC-UHFFFAOYSA-N 472.564 4.262 0 50 JIAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)o1 14752817 OCFMRERQRDWOOI-HXUWFJFHSA-N 452.599 4.432 0 50 JIAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2C)CC1 14957792 KRJYWILRYYBSRC-RUZDIDTESA-N 452.574 4.365 0 50 JIAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cccc(N4CCCC4=O)c2)CC3)cc1 14983879 DBZUHKHMNAMXQN-QFIPXVFZSA-N 463.603 4.416 0 50 JIAA C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 14994603 TZESDQUYTRUWSW-QFIPXVFZSA-N 481.600 4.260 0 50 JIAA CC(C)Cn1cc(C(=O)NCc2ccc(Cl)s2)c(=O)c(C(=O)N2CCCCCC2)c1 14997571 UXQMXSQEEXRTLC-UHFFFAOYSA-N 450.004 4.165 0 50 JIAA O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1c1cccc(C(F)(F)F)c1 16183645 BTVFIZKAVCCTMI-UHFFFAOYSA-N 482.462 4.330 0 50 JIAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1 239309000 HCWLDIVIPJRQMB-WFDFDODZSA-N 485.492 4.296 0 50 JIAA CC(C)(C)c1ccc(-c2noc(Cn3ccn4nc(-c5cccc(F)c5)c(CO)c4c3=O)n2)cc1 263615539 CWQVAJDYLJLGKX-UHFFFAOYSA-N 473.508 4.190 0 50 JIAA C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)C1=O 818526256 KZAIUTGQVQGAPG-PWMDKLDVSA-N 483.543 4.006 0 50 JIAA CC(C)CN(CC1CCN(C)CC1)C(=O)N[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 1875326052 YSQLQTJMZRTUBT-SFHVURJKSA-N 475.987 4.342 0 50 JIAA CC[C@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1ccc(Cl)s1 1875326580 MMFNRVNZSMXCKE-KRWDZBQOSA-N 471.048 4.001 0 50 JIAA O[C@H](CN1CCCN(C[C@H](O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(C(F)(F)F)c1 2325703296 FPOXBJUCHAVGRR-OYRHEFFESA-N 476.461 4.499 0 50 JIAA O=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1O 2325877361 PREVGXATGVHPNX-KRWDZBQOSA-N 466.708 4.362 0 50 JIAA Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1 1198821 YCQUZJJFHVUFOP-QFIPXVFZSA-N 471.376 4.490 0 50 JIAA CC(=O)Nc1cccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)c1 1232163 KRDLZLXHHOVCNN-KRWDZBQOSA-N 473.813 4.366 0 50 JIAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)cc21 2413403 UNTRUIIPVRWGAB-UHFFFAOYSA-N 488.972 4.031 0 50 JIAA COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 2975770 BVSKXXGJJNFXHX-QFIPXVFZSA-N 451.906 4.116 0 50 JIAA Nc1nnc(SCC(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)s1 3627786 LCODAYRQOLVGDS-UHFFFAOYSA-N 453.471 4.122 0 50 JIAA O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)c1cc(=O)c2cc(Cl)ccc2o1 8612230 CQMDVUDZQSPWTR-ZDUSSCGKSA-N 472.950 4.158 0 50 JIAA COc1cc(OC)cc(C(=O)N2CCOc3c(cc(-c4ccc(Cl)cn4)cc3OC)C2)c1 11965539 BUGHRLDMZPLDKF-UHFFFAOYSA-N 454.910 4.463 0 50 JIAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(C(=O)Cn2cccn2)C3)s1 12036668 SSEPTQCRFLEHKK-OAQYLSRUSA-N 467.591 4.289 0 50 JIAA O=C(c1ccccc1)[C@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)C1 12042240 XIMVEBKLDROYQC-KCWXNJEJSA-N 490.575 4.277 0 50 JIAA CC(=O)Nc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)cc1 12190864 KKOKVUHSVNXJQR-DEOSSOPVSA-N 460.578 4.389 0 50 JIAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4ccncc4)c3)CC2)c1C 14884782 UUJQDDJABPZIFJ-UHFFFAOYSA-N 458.606 4.220 0 50 JIAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)c1cccs1)C2 14962886 ICVFWAPZRFQTGR-HXUWFJFHSA-N 471.600 4.475 0 50 JIAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2cc3ncccn3n2)CC1 14989160 PVDHRRQIBLYZKV-JOCHJYFZSA-N 491.592 4.166 0 50 JIAA CCOC(=O)C1=C(CN2CCN(Cc3cccc(Cl)c3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 22909928 UIGRGQJIAIEKQJ-RUZDIDTESA-N 497.039 4.061 0 50 JIAA COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775972289 WIMVGRYLNJEEGQ-UHFFFAOYSA-N 470.573 4.273 0 50 JIAA Cn1ncc(C(=O)N[C@H]2CCc3cc(CNC(=O)OC(C)(C)C)ccc32)c1Cc1ccccc1 2325817823 KNAAOBXBFXYSKD-QHCPKHFHSA-N 460.578 4.453 0 50 JIAA Cc1ccc2c(c1)C[C@@H](C(=O)N(CCNC(=O)C1(c3cccc(Cl)c3)CC(C)C1)C1CC1)O2 2325829505 LIBQJYXHYKNYFL-ZADXLRFVSA-N 467.009 4.427 0 50 JIAA Cc1ccc2nc(-c3ccc(N4C(Nc5nc(C)cc(C)n5)=NC(=O)C[C@@H]4C(=O)O)cc3)sc2c1 1114105 XGTUPMDABPQUNI-LJQANCHMSA-N 486.557 4.337 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c(OC)c1 1116406 YVMJFUJMXPPGHX-UHFFFAOYSA-N 467.758 4.069 0 50 JIAA CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1cc(OCC)ccc1OCC 1425288 AQCIODUDUDWKMC-JOCHJYFZSA-N 496.589 4.324 0 50 JIAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc1 2770531 LJLNWYQTZZYNKN-UHFFFAOYSA-N 491.498 4.367 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(Cl)cc1Cl 2873676 DVAWQZBAUKZKSX-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA Cn1c(C2CCC2)nc2cc(C(=O)NCCc3c[nH]c4ccccc34)cc(NC(=O)[C@@H]3CCCO3)c21 11913224 ANCQTYKPZJQGCW-DEOSSOPVSA-N 485.588 4.412 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)CCSC)c1 11998315 LDTJODKTMLFXFC-BESOESOGSA-N 470.679 4.269 0 50 JIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC2=Cc3cc(OC)ccc3OC2)CC1 12073828 HVWXYVMBFJKOFM-UHFFFAOYSA-N 451.563 4.368 0 50 JIAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)C4CCOCC4)c(C)o3)c2)cc1 12121900 SZTNEWYNBKQAAZ-UHFFFAOYSA-N 463.534 4.019 0 50 JIAA Cc1ccc(OCC(=O)NC[C@H]2CCC[C@H](CNC(=O)COc3ccc(C)c(C)c3)C2)cc1C 20394866 QEAGUPZNRKDYBT-ZEQRLZLVSA-N 466.622 4.417 0 50 JIAA CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101206558 SUJOJAVRSNWKMQ-QTBWBUICSA-N 462.933 4.166 0 50 JIAA CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CC[C@@H]4CCCC[C@H]4C3)c2c1C 241277643 LHWQKASCLAWWMB-ROUUACIJSA-N 458.628 4.025 0 50 JIAA CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1)C(=O)C1CCC2(CC1)NC(=O)NC2=O 1875342086 XBLDZUOYGVORRD-UHFFFAOYSA-N 463.456 4.082 0 50 JIAA CC(C)C(=O)N1CCC(c2nc(-c3cccnc3)nn2-c2ccc(Br)cc2)CC1 1875349047 KZXVAZXHZAKTEZ-UHFFFAOYSA-N 454.372 4.454 0 50 JIAA Cn1c(=O)c2c(nc(SCc3ccc(Cl)cc3)n2CCCc2ccccc2)n(C)c1=O 638320 OQTAOKVPAIOSOO-UHFFFAOYSA-N 454.983 4.012 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827086 MHDMOYDLWNOVAF-VIFPVBQESA-N 475.290 4.148 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 827538 VJIWUNUDSHTNBO-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 836798 YDELQAYVLLBVFC-OAHLLOKOSA-N 481.188 4.451 0 50 JIAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl 990408 RANXMAFCHKSQIE-UHFFFAOYSA-N 471.362 4.192 0 50 JIAA N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl 1237104 QMRFKZWWZBZQKJ-SFHVURJKSA-N 463.409 4.155 0 50 JIAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 2389047 GKJFFUHXHNHRJG-OAHLLOKOSA-N 454.807 4.008 0 50 JIAA Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCN(C)CC2)cc1 6023269 JNDLKPWRJGQUMD-UHFFFAOYSA-N 498.048 4.432 0 50 JIAA Cc1ccc2nc(N3CCC(C(=O)N4CCC([C@H](O)Cc5ccccc5)CC4)CC3)nc(C)c2c1 11872466 VPIZEADIGAMWDE-HHHXNRCGSA-N 472.633 4.305 0 50 JIAA COc1cc(C)c(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)cc1C 12151024 LWFADRCNZJZGCN-UGKGYDQZSA-N 452.624 4.448 0 50 JIAA C[C@@H](COc1ccccc1)N1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 14533189 LWDQLXXUAAMYBV-FQEVSTJZSA-N 487.629 4.144 0 50 JIAA Cc1c(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2cccs2)n1 14879869 XKQCDFBLYUCJIA-HXUWFJFHSA-N 458.591 4.094 0 50 JIAA COc1cccc(Cn2c(=O)c(CNCc3cnn(-c4ccccc4)n3)cc3ccc(F)cc32)c1 14955480 MQDZIKIPQWDFGZ-UHFFFAOYSA-N 469.520 4.068 0 50 JIAA O=C(c1cccc(Cl)c1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 23130556 FHKOKYLYCZAIOR-UHFFFAOYSA-N 465.981 4.289 0 50 JIAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3cccc(OC)c3OC)N(c3ccccc3)O[C@H]2C1=O 229977321 VANPQKMLYDGWDM-JBRSBNLGSA-N 474.513 4.154 0 50 JIAA CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 230053332 UFYYXMOISBUMNI-PPJWLVRDSA-N 488.540 4.326 0 50 JIAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]1c1ccco1 239432807 WNFAMPZKOSCDDN-AQNXPRMDSA-N 453.292 4.402 0 50 JIAA O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(Br)cc1 245380764 KTYGOTSDLJBQBF-ZNHHMURHSA-N 478.342 4.268 0 50 JIAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253612394 MWUBEKFSCVGPKW-LMAJRWSSSA-N 462.627 4.316 0 50 JIAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N2CCN(C4CCCCC4)CC2)C3)c1C 299758895 LLIPBVLPMOELIG-LJQANCHMSA-N 494.661 4.234 0 50 JIAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492577 UEBUFYWOGSAVPX-GYMVPFGZSA-N 487.681 4.149 0 50 JIAA O=C(NCc1nc2cccnc2[nH]1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1857531065 NIWOBIRYLJWQRT-QHCPKHFHSA-N 473.408 4.462 0 50 JIAA C[C@@H](c1ccc(Cl)cc1Cl)S(=O)(=O)NC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 2325820048 YMIFLBVWXYUBHR-IJEWVQPXSA-N 469.390 4.110 0 50 JIAA CC(=O)N1CC[C@@H](CNC(=O)c2cc(/C=C/c3ccncc3)nc3ccc(Br)cc23)C1 2325856002 YKQVSSKIBQVLHB-BWDYHRDRSA-N 479.378 4.161 0 50 JIAA COc1ccc(/C=C/C(=O)NCc2cn(C)nc2C)cc1COc1ccc(Br)cc1 656684 UCBCPJLIKAKYAL-VZUCSPMQSA-N 470.367 4.408 0 50 JIAA O=S(=O)(c1ccc(Sc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)N1CCCCC1 752173 DZLFGNXFWQSCLB-UHFFFAOYSA-N 480.677 4.187 0 50 JIAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc1 846202 QSDGFXJQUXRWBR-DEOSSOPVSA-N 459.546 4.018 0 50 JIAA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccc(F)cc3)n2)cc1 1070674 XZQZYFSDMUNCRP-UHFFFAOYSA-N 461.497 4.347 0 50 JIAA CCOC(=O)c1ccccc1OC(=O)c1cccc(C(=O)Oc2ccccc2C(=O)OCC)c1 1176460 FVLGQMYBOWDDEE-UHFFFAOYSA-N 462.454 4.478 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)NC[C@@H]2CCCO2)cc1 2601814 JYSVNFISOUWIPY-SFHVURJKSA-N 490.578 4.009 0 50 JIAA aggregator COc1ccc(-c2nnc(SCC(=O)NCCOc3ccccc3)n2-c2ccccc2)cc1OC 2862842 NMKGDZYQVSMRFH-UHFFFAOYSA-N 490.585 4.239 0 50 JIAA O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 8637002 WYJHVGQSBDKKGR-LYRGBEMXSA-N 470.575 4.109 0 50 JIAA COc1cccc(OC[C@H]2CCCN(C(=O)C3CCN(c4nc(C)c5ccccc5n4)CC3)C2)c1 11788868 NZXXOMQQJYQXHM-NRFANRHFSA-N 474.605 4.481 0 50 JIAA O=C(COc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3c(F)ccc(F)c3F)CC2)[C@H]1O 11789178 GSPMGCQIHADRAL-SXOMAYOGSA-N 496.529 4.249 0 50 JIAA COc1ccccc1CC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 11998230 WMBYJHUBEKOVNV-AREMUKBSSA-N 471.601 4.255 0 50 JIAA COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4ccc(OC)c(F)c4)n3)c2C2CC2)cc1 12150490 QGYACUSAAKKBLI-UHFFFAOYSA-N 473.508 4.293 0 50 JIAA Cc1nc(CN(C)C(=O)c2c(CCc3ccccc3)n(Cc3ccccn3)c(C)cc2=O)cs1 12152557 BTCSAKDWPUCHOF-UHFFFAOYSA-N 472.614 4.422 0 50 JIAA C[C@@]1(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)N(Cc2ccsc2)C1=O 12156433 IUADPJPZEZVVAQ-YWYXCBQBSA-N 455.624 4.014 0 50 JIAA O=C1C[C@H](c2ccc(F)cc2)c2c(n3c4ccccc4nc3n(Cc3ccc(F)cc3)c2=O)N1 12360477 AXPMFILCHOVXQL-LJQANCHMSA-N 456.452 4.450 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(F)cc2)cc1 16474911 PMPQSTXUYRSTCE-UHFFFAOYSA-N 492.594 4.062 0 50 JIAA CCOC(=O)[C@@H](CC(C)C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 16667855 WGRJOODZWQIHGV-LSSXRZCCSA-N 487.394 4.314 0 50 JIAA Cc1ccccc1S(=O)(=O)NCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 253425392 CWCQWYSQOVHEGU-UHFFFAOYSA-N 456.951 4.187 0 50 JIAA COCc1nc([C@@H](NC(=O)Cc2c(-c3ccccc3)oc3c(=O)cc(C)oc23)c2ccccc2)n[nH]1 1776111258 JFXWKUGDIFICCO-QHCPKHFHSA-N 484.512 4.074 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCCN[C@H](c2ccccc2)CC(=O)NCCC1 2356162063 VWWBXXMBWJNEFC-QHCPKHFHSA-N 460.578 4.113 0 50 JIAA Cc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)N3CCCc4ccccc43)c(=O)c12 936970 XRTQQUFAHOTXQW-UHFFFAOYSA-N 473.554 4.103 0 50 JIAA CCOC(=O)c1c(NC(=S)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCCCC2 1119940 QNPVWJCOCVYFEP-UHFFFAOYSA-N 475.636 4.332 0 50 JIAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)c(O)c(Br)c1 1126667 VMDKZKVBTKYPKV-MRXNPFEDSA-N 466.719 4.083 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1160921 IHYBZKXJRVHLFY-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2995595 SKUGYAXXEDYHJE-UHFFFAOYSA-N 487.021 4.207 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2Cl)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 6150042 LXBMIZXZKVACPK-WTNHLSBYSA-N 463.361 4.409 0 50 JIAA Cc1nc(C)c(CC(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)s1 11912634 MMVDNTZBRGLSBW-UHFFFAOYSA-N 494.636 4.185 0 50 JIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1cccc(N3CCCC3=O)c1)O2 12182103 WBOVGCUXDCRQEA-QHCPKHFHSA-N 454.526 4.417 0 50 JIAA COc1ccc(CC[C@H](C)N2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 14542093 FBAAMNGDCOUKEP-NRFANRHFSA-N 475.637 4.252 0 50 JIAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1 14742299 QYBIRHJGXSJQDW-FBLLAGFSSA-N 492.639 4.425 0 50 JIAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 14981970 YWIBSTVUAKRKLQ-JOCHJYFZSA-N 453.633 4.369 0 50 JIAA CCN1CCC[C@@H]1CNC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 240444265 FXBOTGJZPGRWHN-QSEAXJEQSA-N 479.621 4.097 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1F 299770575 WPTZSTZYBYETTA-VWNXMTODSA-N 464.512 4.029 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2cc3c(cc2O)OCO3)cc1 824654064 FZFVOOIUCXPABW-HXUWFJFHSA-N 479.529 4.028 0 50 JIAA biogenic O=C(C[C@@H]1CCCOC1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952862690 CYICUHUNASCOGN-QHCPKHFHSA-N 462.590 4.119 0 50 JIAA O=C(O)c1cccc(S(=O)(=O)Nc2ccc(-c3ccccc3OC[C@@H]3CCOC3)cc2)c1 1875323005 RNHJQHRVZDYTOT-QGZVFWFLSA-N 453.516 4.268 0 50 JIAA CN(CC1CCN(C(=O)c2cncc(Cl)c2Cl)CC1)C(=O)c1cc(O)cc(Cl)c1 1875327437 XAQKBKNTAYPYDX-UHFFFAOYSA-N 456.757 4.372 0 50 JIAA Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Cc3cccc(C(F)(F)F)c3)cc2)s1 1875343722 SCYGJXKEXXELPP-LBPRGKRZSA-N 484.525 4.483 0 50 JIAA COC(=O)[C@H](NC(=O)[C@@H]1CCc2cc(Br)ccc21)c1ccc(OCC(F)F)cc1 2325823901 IGBHETHZDGESDX-IEBWSBKVSA-N 468.294 4.153 0 50 JIAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(=O)n(-c3ccccc3F)c2)c1 2325875468 SSTCDPYZMSHIFG-UHFFFAOYSA-N 487.487 4.255 0 50 JIAA O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)N1c1ccc(I)cc1 947619 DLYNAMNFILRKJL-UHFFFAOYSA-N 459.070 4.380 0 50 JIAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(I)c2)c1 1141064 DDCRRKVBPINTMI-UHFFFAOYSA-N 487.750 4.420 0 50 JIAA COc1ccc(OC)c(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1173243 WRNOZISMPLIACX-UHFFFAOYSA-N 488.993 4.177 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)c(C)c1 2882255 MFIJQKFSVRXXCZ-UHFFFAOYSA-N 496.585 4.226 0 50 JIAA CCOc1cc(C(=O)Nc2ccc(I)cn2)cc(OCC)c1OCC 6387126 MIEKRYHKVOXQFS-UHFFFAOYSA-N 456.280 4.135 0 50 JIAA Cc1nc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1I 6767161 GIWSIAFQKIPRAX-UHFFFAOYSA-N 453.349 4.419 0 50 JIAA COc1ccccc1CNC(=O)[C@@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1 8591200 IKNPHJJJFISHDW-GOSISDBHSA-N 465.554 4.138 0 50 JIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)c(OC)c1 11842193 IZEMYNSIVQDGOW-MRXNPFEDSA-N 450.501 4.430 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2c(C)noc2C)O3)c1 11909848 HTTRNFFLLIWEEE-SFHVURJKSA-N 456.926 4.291 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)c(F)c4)CC3)ccc2o1 11964222 JACDKAYGBXAKFI-FQEVSTJZSA-N 470.516 4.103 0 50 JIAA Cc1ccccc1N1CCN(C2CCN(c3cccc(NC(=O)c4ccncc4)c3)CC2)CC1 12152652 ANZZGFCWYPXIKL-UHFFFAOYSA-N 455.606 4.433 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2ccccc2)C(=O)N1Cc1cccs1 12454566 HYKNTXAVQOTJKQ-HOFKKMOUSA-N 473.598 4.484 0 50 JIAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 13896543 IFRHOVMEBNWPBT-UHFFFAOYSA-N 476.913 4.100 0 50 JIAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(Cc1cccc3ccccc13)CC2 14535095 HYQFBYARRLZEIX-UHFFFAOYSA-N 457.603 4.391 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccc(C)cc3C)cnc21 14540267 TZPCUNHAFOTRQW-SFHVURJKSA-N 450.539 4.047 0 50 JIAA Cc1ccc(Nc2nc(N)nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19891033 PIPBIPWKBVSUGI-UHFFFAOYSA-N 465.605 4.413 0 50 JIAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C2CCN(Cc3cccnc3)CC2)C1 55245479 JLHWBEQCWOQDPW-HHHXNRCGSA-N 451.611 4.160 0 50 JIAA COC(=O)c1sc2nc(CN3CCN(c4ccccc4C)CC3)ccc2c1NC(=O)C1CC1 64058437 YASUAGIDMOAEOA-UHFFFAOYSA-N 464.591 4.062 0 50 JIAA Cc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)CC(=O)N4C)n2Cc2ccco2)c1 139154236 HSEJCDKYOOBWFK-UHFFFAOYSA-N 458.543 4.389 0 50 JIAA COc1ccc2c(C)c(CC(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(=O)oc2c1OC 253407931 KHJOBICTWSKBSP-HXUWFJFHSA-N 461.518 4.291 0 50 JIAA biogenic COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)C1CCCCC1 263585365 HVGPPLHWPMYASB-OAQYLSRUSA-N 485.577 4.148 0 50 JIAA biogenic CCOc1ncccc1Cn1c(-c2nnc(O)c3ccccc23)nnc1N(C)C1Cc2ccccc2C1 1875333299 MTGYEZSJSNMMKQ-UHFFFAOYSA-N 493.571 4.040 0 50 JIAA CCOC(=O)c1nnn(C2CCN(C(=O)Nc3cccc(-c4nc(C)co4)c3)CC2)c1C(F)F 2325776709 ONRZMELZCKYJNW-UHFFFAOYSA-N 474.468 4.225 0 50 JIAA CC(C)c1nn(C)c(Cl)c1C(=O)NC[C@@H]1CCN1C(=O)[C@H](C)Oc1cccc2ccccc12 2325829058 ZKXVGUCBWUFJDH-WMZOPIPTSA-N 468.985 4.148 0 50 JIAA CC(C)(CNC(=O)Cc1csc(Nc2ccc(Cl)cn2)n1)c1ccc2c(c1)OCCO2 2325862113 JPFUXMZSBVISFD-UHFFFAOYSA-N 458.971 4.343 0 50 JIAA CCOc1cc(CNc2nnnn2C)cc(Br)c1OCc1ccccc1Cl 1110518 NSZKBXHHZSIRPK-UHFFFAOYSA-N 452.740 4.216 0 50 JIAA CCc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 1112360 KLJNARYBOFBBET-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1C 1115445 ACQYKBGOOZZVIX-SFHVURJKSA-N 451.596 4.445 0 50 JIAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(N(C)C)cc4)nc3c2)c1 1862519 LCXCLXLHCBQEAZ-UHFFFAOYSA-N 474.590 4.402 0 50 JIAA CC[C@@H](COC)Nc1ncnc2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c12 12004650 SMGZGAMGCUWFIL-IBGZPJMESA-N 467.639 4.231 0 50 JIAA COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c([C@H](C)O)cc1OC 12383658 CZLMPEJSMDXNLE-SZEPBZDZSA-N 480.443 4.459 0 50 JIAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 12570689 IVKNZWZBGHLCPC-UHFFFAOYSA-N 494.551 4.475 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCCc3ccccc3)cc12 14542727 MTBFJTJPDQWXFY-UHFFFAOYSA-N 452.555 4.109 0 50 JIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC[C@@H]1CCC2(CCN(C(=O)CC(C)C)CC2)O1 14883892 ZWFFGUPJWAEPBQ-ICSRJNTNSA-N 451.007 4.118 0 50 JIAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CSc2ncccn2)O3)s1 14986955 DGVKDKTZSPHTBQ-HNNXBMFYSA-N 459.980 4.273 0 50 JIAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCCc2ccccn2)C1 14991091 UMVVCUHEGPAPJD-NRFANRHFSA-N 487.600 4.447 0 50 JIAA O=C(c1cccc(N2CCCC2=O)c1)N(Cc1ccc(O[C@H]2CCOC2)cc1)Cc1ccccn1 15006200 FBJFBFIGRZGALF-SANMLTNESA-N 471.557 4.219 0 50 JIAA CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 16116143 KWFJCPLOKAVIGN-UHFFFAOYSA-N 463.987 4.101 0 50 JIAA COc1cc(/C=C2/SC(=N)NC2=O)ccc1OCc1ccc(I)cc1 23128354 AAUKTIFZNGKJLT-CXUHLZMHSA-N 466.300 4.017 0 50 JIAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)c1 169758458 LONFEQYPXYRWSA-QGZVFWFLSA-N 454.284 4.038 0 50 JIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5cccc(Cl)c5)CC4)c3CO2)cc1 169758788 MUKSGNBTOWAWAQ-HSZRJFAPSA-N 494.979 4.308 0 50 JIAA COC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cccc(-c3cn4c(n3)CCCC4)c2)c1 731147113 IQJNEORMKLPKOR-UHFFFAOYSA-N 490.379 4.236 0 50 JIAA C[C@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(CCC(F)(F)F)c2)c1 1264538560 YJVCHDDQNXRPMS-AWEZNQCLSA-N 455.456 4.040 0 50 JIAA CCOC(=O)c1nc(C2CC2)sc1NC(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1 1875357386 FHINVUSJJDSTAB-UHFFFAOYSA-N 475.518 4.027 0 50 JIAA O=C1Nc2c(S(=O)(=O)Nc3ccccc3)cc(S(=O)(=O)Nc3ccccc3)c3cccc1c23 781573 ULXXUIBRTDIRQB-UHFFFAOYSA-N 479.539 4.007 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 1065615 OVYMUJGRIRORKK-UHFFFAOYSA-N 452.532 4.138 0 50 JIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 1105462 WHUVIQVWTVJPDL-UHFFFAOYSA-N 459.527 4.196 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2Cl)cc1 1125088 KVSQSEZRKWWUMQ-UHFFFAOYSA-N 469.006 4.424 0 50 JIAA COc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 1127794 KVWUPCPAYGOAPU-LBPRGKRZSA-N 494.404 4.352 0 50 JIAA CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1 2402129 SBHBGYLSQRUSCM-UHFFFAOYSA-N 454.530 4.335 0 50 JIAA COc1ccc(Br)cc1/C=c1\sc2nc(-c3oc4ccccc4c3C)nn2c1=O 2533449 WWGUVUUZVJVYQC-YVLHZVERSA-N 468.332 4.191 0 50 JIAA O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(=S)NC[C@@H]2CCCO2)CC1 2778756 XJGNDNFOGCBVCX-ZDUSSCGKSA-N 458.436 4.019 0 50 JIAA CCOc1cc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc(OCC)c1OCC 8720885 WQSSRFQIIKOBEA-UHFFFAOYSA-N 465.524 4.078 0 50 JIAA COc1ccc(CCNc2ncnc3sc(C(=O)N(C)[C@@H](C)c4ccon4)c(C)c23)cc1 12035460 UHGJHZXKTGJKQP-HNNXBMFYSA-N 451.552 4.484 0 50 JIAA CC(C)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 12124500 KNTJGZTWSBFJJR-KRWDZBQOSA-N 453.537 4.229 0 50 JIAA Cc1ccsc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)COc1ccccc1)[C@@H]2O 15005463 FMKKSRVANZLVHX-FTJBHMTQSA-N 462.615 4.201 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239415373 UGFHVYFTQTZOJQ-FOZARLDVSA-N 470.525 4.063 0 50 JIAA COc1ccc([C@@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2cc3c(cc2O)OCO3)cc1 824654035 DJBWMZRRZUISPE-MAUKXSAKSA-N 459.502 4.405 0 50 JIAA biogenic COc1ccc([C@@H](CC(=O)NCCn2ccc3cc(OC)ccc32)c2cc3c(cc2O)OCO3)cc1 824654987 SBLBZONSVFZHCF-JOCHJYFZSA-N 488.540 4.431 0 50 JIAA biogenic COc1ccc([C@H](CC(=O)NCCn2ccc3ccccc32)c2cc3c(cc2O)OCO3)cc1 824655160 WOKJUJDRYCGYQK-NRFANRHFSA-N 458.514 4.423 0 50 JIAA biogenic CC(=O)N1Cc2ccccc2C[C@@H]1c1nc(-c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)no1 904642018 IVODHBYDLPYYEB-RUZDIDTESA-N 498.562 4.243 0 50 JIAA COc1ccccc1Nc1nc(O)c2c(n1)NC(=O)[C@H](CC(=O)Nc1ccc(C)c(Cl)c1)C2 1848443124 WEIIZRAFWBRJGM-ZDUSSCGKSA-N 467.913 4.036 0 50 JIAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CC(=O)Nc4cnccc43)cc2)c(C)c1C 1875342330 LIYFNANAWLJCOO-UHFFFAOYSA-N 478.574 4.023 0 50 JIAA CCc1c(C(=O)N2CCOC[C@]2(CO)c2ccccc2)cnn1-c1ccc(Cl)cc1Cl 1875343757 TVJQXORGCAONGV-HSZRJFAPSA-N 460.361 4.102 0 50 JIAA Nc1nc(-c2ccc(Br)cc2)n(-c2ccccc2)c(=O)c1NC(=O)c1ccccc1 2050024882 GBIFREVKDJGSPQ-UHFFFAOYSA-N 461.319 4.497 0 50 JIAA O=C(Nc1cccc(C(=O)N[C@H]2CCN(c3ccccn3)C2)c1)c1cccc(Br)c1 2325864665 VRNBYGRMANDGFF-FQEVSTJZSA-N 465.351 4.105 0 50 JIAA Cc1c(CNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)cnn1C 655447 KMONKNYGZKAPIR-UHFFFAOYSA-N 454.865 4.102 0 50 JIAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 1115155 COSDYKTXXGWELK-UHFFFAOYSA-N 496.386 4.242 0 50 JIAA CCc1c(C)sc(NC(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)c1C(=O)OC 2851446 WBMZXOPKCUWNLK-UHFFFAOYSA-N 452.554 4.018 0 50 JIAA O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc2c(c1)OCO2 2859374 FIPLEZOGBYTRFX-UHFFFAOYSA-N 462.350 4.428 0 50 JIAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1cccc(I)c1 2979197 APMHOJMJHFFRRH-UHFFFAOYSA-N 450.223 4.437 0 50 JIAA Nn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(Cl)cc1 3017814 NPEBJDZTAGBAJE-UHFFFAOYSA-N 473.183 4.459 0 50 JIAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cccc(-c4ccco4)c2)C3)no1 11970560 FABJOQAWHVNPIX-UHFFFAOYSA-N 470.529 4.329 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@H]23)cc1 238924073 QSLWCGBKRYOZIA-SRWWVFQWSA-N 490.606 4.123 0 50 JIAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C(=O)OC)[C@](C)(CCC(=O)OC)[C@@H]3CC(=O)[C@@]12C 257349250 MUJZNFJNKKBWJE-IZJWMVCWSA-N 478.626 4.356 0 50 JIAA COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6nc(O)[nH]c6c5)(C4)C2)C3)cc1 792216254 PJLJVGYUFYWYJB-FMRJCRTMSA-N 475.545 4.297 0 50 JIAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccc4c(c3)CC(=O)N4)c2)c1 917341427 SDGHRDYQIWRJCR-OAHLLOKOSA-N 483.977 4.435 0 50 JIAA COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1 1775953392 BLWXTJQMEBQCIZ-UHFFFAOYSA-N 450.558 4.410 0 50 JIAA COc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(-c4ccccc4)c(C)c(C)n3)OCC(=O)N2C2CC2)cc1 1857737546 RSDVJNZEHQZLNK-SXOMAYOGSA-N 471.557 4.444 0 50 JIAA Cc1nc(-c2cccnc2)nc(O)c1CCC(=O)NCc1ccc(-n2cnc3ccccc32)cc1 1875329974 MTLTZJHGLVFPGU-UHFFFAOYSA-N 464.529 4.141 0 50 JIAA CC(C)(C)c1nc2ccc(NC(=O)[C@H]3CCCN3C(=O)Cc3cn4ccsc4n3)cc2s1 2325824267 WLKKDFQKCCLYPD-QGZVFWFLSA-N 467.620 4.475 0 50 JIAA COc1nn2cc(Br)cnc2c1S(=O)(=O)N1C[C@@H](C(C)(C)C)Cc2cc(F)ccc21 2325828096 YPFHSLOUHASOIE-ZDUSSCGKSA-N 497.390 4.053 0 50 JIAA CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 687670 XVEYCUATFYFBBV-UHFFFAOYSA-N 456.593 4.249 0 50 JIAA Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1C(=O)OC(C)C 1002734 YQPMIHINWXNJSH-UHFFFAOYSA-N 476.938 4.336 0 50 JIAA Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1F 1066081 NPNUAFRHSOCABM-UHFFFAOYSA-N 468.341 4.173 0 50 JIAA Cc1ccnn1Cc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1CC(C)C 2794397 SAVDIBGYOGUVKF-UHFFFAOYSA-N 481.395 4.120 0 50 JIAA Cc1ccc(Cn2cc(-n3c(S)nnc3Cn3nc(C(F)(F)F)cc3C3CC3)cn2)cc1 2808653 ZRPRCIAMESBMQQ-UHFFFAOYSA-N 459.501 4.250 0 50 JIAA COc1cccc([C@]2(CC(=O)N3CC[C@@H](c4ccccc4F)C3)CC(=O)N(C3CCCC3)C2=O)c1 11812949 PJPXPEDEAUBUAB-GDJIYFAZSA-N 478.564 4.180 0 50 JIAA COc1cc(C[C@]2(CCC(=O)N3CCC(Oc4cccc(F)c4)CC3)CCC(=O)N2)ccc1F 12097137 FSBOILKEMSTPJZ-AREMUKBSSA-N 472.532 4.015 0 50 JIAA CC(C)C[C@]1(C2CCN(Cc3ccc(O)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 12190701 WUHCUTDSQJZJPL-RUZDIDTESA-N 455.624 4.245 0 50 JIAA COC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)[C@@H](OC)c1ccccc1 14885221 ZZHUDBFKKHGNDV-FQEVSTJZSA-N 455.580 4.497 0 50 JIAA Cc1c(C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)sc2ncnc(NCCCc3ccccc3)c12 14986798 FLZNFFGZZJVVCA-JOCHJYFZSA-N 493.677 4.106 0 50 JIAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1ccc(Cl)cc1C(=O)c1ccccc1 952961787 DJLUSAIJXJEZMT-UHFFFAOYSA-N 461.861 4.015 0 50 JIAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4nn5ccccc5c4C)cc3C)cnc2c1 1875328788 MURJWACLBQNCAU-UHFFFAOYSA-N 454.490 4.112 0 50 JIAA O=C(Nc1nc2c(Oc3ccccc3)cccc2s1)[C@@H]1CS(=O)(=O)C[C@@H]1C(F)(F)F 1875354742 NNCJMYQYXJZPKL-OLZOCXBDSA-N 456.467 4.250 0 50 JIAA O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 665887 HDNMDWMJAFRPCT-UHFFFAOYSA-N 451.367 4.241 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1Cl 1131923 PCJIDDGHCOYKNY-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1 1232112 IQLNVJBSOQXWAD-MRXNPFEDSA-N 460.770 4.106 0 50 JIAA CCCOC(=O)c1c(NC(=O)c2c(I)cnn2C)sc2c1CCCCC2 2084527 AFNBGOXIHCLKNQ-UHFFFAOYSA-N 487.363 4.174 0 50 JIAA COc1ccc(Br)cc1[C@H]1C(C(=O)OCC(C)C)=C(C)N=C2SCCC(=O)N21 2486139 XPVUKFWSLSKCND-SFHVURJKSA-N 467.385 4.307 0 50 JIAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 2853492 CEZHJPNRKPCJBV-UHFFFAOYSA-N 458.967 4.187 0 50 JIAA Cc1cccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)c1 2859670 CSMVMGPJDNBDNM-UHFFFAOYSA-N 483.338 4.474 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)Cc1ccccc1 2883441 LHQCDQVQPXKHOS-UHFFFAOYSA-N 460.502 4.111 0 50 JIAA CC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 2884907 FIVIJKPZGNMZIG-OAHLLOKOSA-N 455.363 4.235 0 50 JIAA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 9057552 FCADUZZDRRVSDH-KRWDZBQOSA-N 458.967 4.421 0 50 JIAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c(OC)c1OC 11972715 LHCYXCZKZYVNIC-IBGZPJMESA-N 461.514 4.316 0 50 JIAA C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 12021448 BRFGNUBNNFAYGR-HNNXBMFYSA-N 467.545 4.320 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCC(C)(C)CN(C)C)c21 12097211 IQSZYMLQOQBDAI-UHFFFAOYSA-N 465.598 4.008 0 50 JIAA Cc1c(C(=O)NCc2nccs2)sc2ncnc(NC[C@H]3CCc4ccccc4O3)c12 12133321 OAKXXGSDTZFTEI-OAHLLOKOSA-N 451.577 4.192 0 50 JIAA CN(Cc1cccc(OC2CCN(C(=O)CCC(=O)N(C)C)CC2)c1)Cc1cccc2ncccc12 12213897 RGVSFWJGKPPMJX-UHFFFAOYSA-N 488.632 4.105 0 50 JIAA Cc1ccc(CNc2cc(C(=O)N(C)[C@@H](C)c3ccncc3)cc(S(=O)(=O)N(C)C)c2)cc1 14530731 UEHFQVALHCBOCE-IBGZPJMESA-N 466.607 4.086 0 50 JIAA CC(C)Cn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14541654 YNAKFHXRLLNFLD-IBGZPJMESA-N 451.640 4.354 0 50 JIAA COCCNC(=O)c1ccc(OC2CCN(Cc3csc(C(C)=O)c3)CC2)c(Cl)c1 14968306 JWDOFQOWYRNCGW-UHFFFAOYSA-N 450.988 4.024 0 50 JIAA CN(CCc1ccccn1)C(=O)[C@H]1CC(=O)c2sc(NC(=O)CCC3CCCCC3)nc2C1 15005205 COLPJSHPHRJVPJ-GOSISDBHSA-N 468.623 4.283 0 50 JIAA Cc1ccccc1CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 16275439 WKPDHJCAZQAJNA-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA CCCN1C/C(=C\c2cccc(OC)c2OC)C2=NN(C(C)=O)[C@H](c3cccc(OC)c3OC)[C@H]2C1 22017424 JXVSSKQLKDTEED-RTPHPHEMSA-N 493.604 4.406 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 39371998 XQUHGECKWHICLT-HSZRJFAPSA-N 492.664 4.497 0 50 JIAA O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)nc(Cl)c21 66054405 CYNOGNVRHFRJDQ-UHFFFAOYSA-N 497.539 4.294 0 50 JIAA in-vitro Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O 101193034 HLOGVJRVWAHNFV-QIFAKEJRSA-N 467.363 4.121 0 50 JIAA CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239235670 WLTHKASRLBTGQR-ONLUIKCKSA-N 468.597 4.414 0 50 JIAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Br)cc1 239425855 VJNUYFLJBGDSDN-OPZHZCDLSA-N 478.342 4.268 0 50 JIAA NC(=O)[C@@H]1CCCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)C1 253415723 GNLGDBFKWAPESU-CRKYUHBQSA-N 468.648 4.130 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CC[C@@H](c3ccccc3F)C2)CC(=O)N(Cc2ccncc2)C1=O 299762378 VTSFHVHRUWVXIM-KPURRNSFSA-N 485.559 4.132 0 50 JIAA Cc1cc(C(=O)NC2CCN(C(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)CC2)no1 1318166799 VRCNKLVZUPWAEL-UHFFFAOYSA-N 473.455 4.175 0 50 JIAA Cc1sc2ncnc(N3CCC(C(=O)N4CCC([C@@H]5C(=O)Nc6ccccc65)CC4)CC3)c2c1C 1318174792 PLWWEADVMLYXFC-QHCPKHFHSA-N 489.645 4.499 0 50 JIAA O=C(CSc1nnc(Nc2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)COC2=O 1059025 ZAGMXSVGWROHRS-UHFFFAOYSA-N 457.515 4.412 0 50 JIAA CN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1124729 LZPNTTBOVPNBHE-UHFFFAOYSA-N 477.369 4.484 0 50 JIAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1132673 YAHZPODKHXDABN-UHFFFAOYSA-N 475.419 4.210 0 50 JIAA COc1ccc(-n2nc3ccc(NC(=O)c4cncc(Br)c4)cc3n2)cc1Cl 1155123 WDPFWASJDHWCMO-UHFFFAOYSA-N 458.703 4.492 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(C)cc2)cc1OC 1201571 VAOLPDFNIWZMDH-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2cc(C)cc(C)c2)cc1OC 2064815 VEHBSASLXMGUJU-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA COc1ccc(-c2nnc(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)n2C)cc1OC 9489465 QFMDRZLOKJBNSF-UHFFFAOYSA-N 488.569 4.431 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3cccc(C(F)(F)F)c3)CCC(=O)N2)cc1OC 11881822 VJBWVIJRTFVCKY-QHCPKHFHSA-N 464.484 4.011 0 50 JIAA O=C(CN1C[C@@H](c2ccccc2)CC1=O)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 12026568 UUBKVHRJUJZVJI-QFIPXVFZSA-N 479.584 4.278 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CCC(=O)N2)cc1 12165444 DPUPXCPOZQEMMY-MHZLTWQESA-N 465.663 4.161 0 50 JIAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)Cc3csc(C)n3)CC2)c1 12243168 HGPKLDXFQMOAPL-UHFFFAOYSA-N 475.618 4.396 0 50 JIAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)N2CCCCCC2)C(C)C)cc1 12381961 ULQNLUPKKNRALY-HSZRJFAPSA-N 451.567 4.105 0 50 JIAA COc1cccc(CC(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)[C@H](C)Oc3cccc(Cl)c3)C2)c1 12451001 HZTIOJPSPXCLNU-MFSJNOQSSA-N 470.997 4.198 0 50 JIAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)CC3CCCC3)c(N3CCOCC3)nc2c1 14993890 SQRMQAXTYFWQCQ-DEOSSOPVSA-N 467.610 4.168 0 50 JIAA CSc1nsc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19921127 BFADDCROHOFAML-UHFFFAOYSA-N 456.662 4.286 0 50 JIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3csc(C)n3)c(N3CCCC3)nc2c1 39490196 GKHFKKOEVFGKAJ-OAQYLSRUSA-N 466.607 4.430 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3ccsc3)ccc2c1NC(=O)c1cc(C)nn1C 55132122 VUEXKXMQHCTIED-UHFFFAOYSA-N 469.592 4.071 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 138053196 NAPWZHSPJUSRDX-KCXPTXFHSA-N 476.747 4.078 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)N1CCCN1[C@H]2c1ccc(Br)cc1 138561584 FUKKCRWUMDKAFP-FDFHNCONSA-N 462.347 4.138 0 50 JIAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 225500158 DGTZLJQFPUJQRE-DEOSSOPVSA-N 465.956 4.295 0 50 JIAA CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 242701455 WENNXORDXYGDTP-LTTAEMHKSA-N 490.725 4.437 0 50 JIAA in-vitro O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 1775968484 KTOVFZWZWLRKOB-HSZRJFAPSA-N 478.552 4.181 0 50 JIAA COc1ccc(CN(CC2CC2)c2nnc(C)n2Cc2cccnc2OCC(F)(F)F)c(OC)c1 1875332811 MDVNUXASHOUGMS-UHFFFAOYSA-N 491.514 4.405 0 50 JIAA O=C(O)C[C@@H]1C[C@H](n2cc([C@H]3CC[C@H](CNC(=O)c4cc5ccoc5cc4F)CC3)nn2)CCO1 1875355397 JBKKZCQTDKVEGJ-RWQQGDIJSA-N 484.528 4.062 0 50 JIAA CN(C(=O)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)c1ccc(F)cc1 1875389169 FCNPZOGJHKVYEL-MRXNPFEDSA-N 460.435 4.121 0 50 JIAA CCOC(=O)c1sc2nc(CN(C)C)nc(Nc3ccc(F)c(N4CCCC4=O)c3)c2c1C 2325730271 PFZBFOGILJWOBI-UHFFFAOYSA-N 471.558 4.248 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1 683416 ZJMNKBMEFYHGDF-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA O=C(Nc1nonc1-c1nc2ccccc2n1CCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1 1444042 YSJAKWHKXOXQQE-UHFFFAOYSA-N 489.438 4.474 0 50 JIAA COc1ccc(O[C@@H]2C(=O)N(Cc3ccc(F)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8682455 OYFLOFYTGNQJKM-NOZRDPDXSA-N 467.493 4.391 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCCc1ccccc1Cl)CC3 11787579 OLXIHNILGZCWJA-QGZVFWFLSA-N 450.995 4.244 0 50 JIAA CC(C)CN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)C1=O 11788174 CUXLLOGHIIIPKD-MIHSOZJOSA-N 495.570 4.406 0 50 JIAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1cccc(OCCO)c1)CC2 11838380 YFYZLCDFJVEPOK-SANMLTNESA-N 462.634 4.288 0 50 JIAA CCc1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(C)c3n2)s1 16392549 MGBBMIVMORJXJJ-UHFFFAOYSA-N 478.039 4.205 0 50 JIAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12 20616422 PLMAHJATJPWBPZ-UHFFFAOYSA-N 487.625 4.453 0 50 JIAA O=C(Cn1nnc(-c2ccsc2)n1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229734734 GPOWDXAUQHSXPC-ZHMCXKIESA-N 460.519 4.411 0 50 JIAA CCOCCn1cc(-c2nc(-c3cccc(N4CCCC4)n3)nn2C[C@@H]2CCCC2(F)F)cn1 1875348826 DHRQPSFPUHXNAW-IBGZPJMESA-N 471.556 4.276 0 50 JIAA O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1 2325864663 VNPUKNPQZMTHGN-DEOSSOPVSA-N 491.551 4.144 0 50 JIAA C[C@H](C(=O)c1ccc(Cl)cc1)c1nn2c(N)nnc2nc1[C@@H](C)C(=O)c1ccc(Cl)cc1 623160 HZGSRXDHESIEBW-NEPJUHHUSA-N 469.332 4.381 0 50 JIAA Cc1cccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)c1 649191 RZLWEZYMBOXHFB-HSZRJFAPSA-N 475.618 4.185 0 50 JIAA COC(=O)c1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)OC2=O)cc1 713425 CGNWFIWNVKFYJJ-OVCLIPMQSA-N 467.646 4.076 0 50 JIAA CN(C)S(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 1076930 UDCZRZNDTVCMQG-UHFFFAOYSA-N 451.573 4.317 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1118094 IVSUFTDHHVAUDY-UHFFFAOYSA-N 461.337 4.267 0 50 JIAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2532638 KRLRMYYIWAQEHR-UHFFFAOYSA-N 460.637 4.470 0 50 JIAA Brc1cnn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c1 2800257 XTTLKVXRVQVZGV-UHFFFAOYSA-N 471.322 4.138 0 50 JIAA CCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)cc1 2911180 SABCYQXMRZXWBL-OKHMJZBSSA-N 453.538 4.409 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3cc(OC)cc(OC)c3)cnc21 14533772 NJQVUHSLZLSVFP-UHFFFAOYSA-N 498.580 4.083 0 50 JIAA O=C(Nc1cnn(CC(=O)N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)c1)c1ccccc1F 14952220 WVELHMKUCMGRLM-NDEPHWFRSA-N 489.595 4.179 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2ccc(C(=O)O)cc2)cc1 15746754 YQTPUDJXJJXDJC-KGENOOAVSA-N 450.878 4.456 0 50 JIAA O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCOCC1)N1CCc2ccccc2C1 19954135 FMULAFSFCCIKHF-AHKZPQOWSA-N 482.068 4.228 0 50 JIAA COc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 145580150 KSBUFMZLOFNOLW-CAOOACKPSA-N 479.055 4.361 0 50 JIAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)n1 216292370 ONLGQNURMPRXNY-JIQLLMHVSA-N 460.959 4.341 0 50 JIAA Cc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 225517388 UWXJUDZZTMWAHJ-QHCPKHFHSA-N 487.578 4.046 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245311632 PHLSBOHMJKEABJ-NXNJFABFSA-N 452.485 4.388 0 50 JIAA COc1ccc([C@H](C)N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 252346832 HTWWWPYOFJLLQZ-GNAJBQOHSA-N 488.462 4.076 0 50 JIAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C1(c2c(F)cccc2F)CCC1 1875288048 LXYLOJSHEVEPIE-INIZCTEOSA-N 474.515 4.495 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1I 675354 BLRNOVWAZWWVQH-UHFFFAOYSA-N 499.355 4.109 0 50 JIAA CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2 795635 VICPJOSVYDUUII-HXUWFJFHSA-N 456.911 4.477 0 50 JIAA COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1134726 LJJYFGNKSLXZIL-UHFFFAOYSA-N 456.589 4.190 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)Cc2ccccc2)cc1 1192241 DKXHHAFTGAUSGR-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 1206351 NQTIWZZYSVVQGM-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA Cc1c(Br)c(C(F)(F)F)nn1Cc1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2808269 PWFYPYBSTHWRAT-UHFFFAOYSA-N 498.332 4.135 0 50 JIAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(NC(C)=O)cc2)C(Cl)(Cl)Cl)c1 3051639 GTBYFGZRFQORSG-QGZVFWFLSA-N 489.812 4.066 0 50 JIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 3878010 NADNUSCSVAUUOM-HNNXBMFYSA-N 454.807 4.152 0 50 JIAA CCCCNc1nc(OCC(F)(F)F)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 12420181 ZPTGHESKLMKPJI-UHFFFAOYSA-N 468.568 4.116 0 50 JIAA Cc1ccccc1-n1cc(CN(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(C3CCCC3)C2=O)cn1 14881970 SOERBTQRJAZMCC-SSEXGKCCSA-N 498.627 4.477 0 50 JIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(F)c1)C3 14984974 RPQGJMXNNPSOGO-HXUWFJFHSA-N 463.578 4.496 0 50 JIAA CCCCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)OCC)C(Cl)(Cl)Cl)cc1 15746589 FYECSWWWZGWJLW-AWEZNQCLSA-N 470.806 4.372 0 50 JIAA O=C(NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)c1cccc(Cn2cccn2)c1 19740881 SZBUQADMPJBOLC-HHHXNRCGSA-N 470.548 4.436 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)c3cccs3)cc12 20255214 FUGZJVSQYZOMIC-QGZVFWFLSA-N 455.580 4.201 0 50 JIAA Cc1c(Cl)cccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCC(C)CC2)c2ccccc21 20295671 KBASXJRUDOELGZ-UHFFFAOYSA-N 451.954 4.474 0 50 JIAA C[C@@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 22135406 KHXIMJRRGZQRNR-LJQANCHMSA-N 456.995 4.451 0 50 JIAA CN(Cc1cc(-c2ccccc2)on1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 299768051 FKPLXRBITLUZAZ-MUUNZHRXSA-N 489.547 4.469 0 50 JIAA O=C(c1ccc(Oc2ccccc2)o1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 299776379 ASWZRZXAHLBFOW-QFIPXVFZSA-N 486.572 4.058 0 50 JIAA COc1ccc(OC)c(-c2ccc(C(=O)O)c(N3CCN([C@H]4CCc5ccccc5C4)CC3)n2)c1 299800459 WRSIRKMKEXTVFY-NRFANRHFSA-N 473.573 4.144 0 50 JIAA NC(=O)c1ccc(OCCCN2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857688833 IKZVFCIEMBWYKO-RUZDIDTESA-N 493.648 4.043 0 50 JIAA CC[C@](NC(=O)[C@@H]1COc2c(Br)cccc2C1)(C(=O)O)c1ccc(Cl)cc1 2325877726 YUQBIUPUCNDPSX-RNODOKPDSA-N 452.732 4.160 0 50 JIAA O=C1[C@@H]2[C@@H](ON(c3ccc(Br)cc3)[C@H]2c2cccnc2)C(=O)N1C1CCCCC1 1019299 JNFUVUMHVIBJRM-SLFFLAALSA-N 456.340 4.023 0 50 JIAA CCOc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 1116658 MFWAGVUVYRGIEM-UHFFFAOYSA-N 454.548 4.069 0 50 JIAA CN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCc1ccccc1 2419485 DTQSPOQGEABYJV-MHZLTWQESA-N 470.912 4.365 0 50 JIAA COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)cc2)cc1 2960732 VIWKUPHJWJMFOK-KGENOOAVSA-N 469.902 4.461 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(Cl)cc2)cc1 2987540 IHCABVWHTMIFBR-UHFFFAOYSA-N 491.034 4.452 0 50 JIAA CCOc1cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2988970 LUHPFZATGLQOIJ-QNGOZBTKSA-N 479.510 4.206 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1Cl 9183513 VSKBVXIBSLBRKZ-OJEAVSNDSA-N 493.799 4.368 0 50 JIAA CSc1ccc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)cc1 11880381 QIFQEHYOTHTFIS-MHZLTWQESA-N 495.620 4.343 0 50 JIAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(C(=O)COc1ccccc1)CC2 12184531 LDXCAJISWKTAMI-WDYNHAJCSA-N 484.596 4.054 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(CCc3ccccc3)CC2)N1Cc1ccccc1 14533972 RUDXNJZXAJDDOJ-UHFFFAOYSA-N 454.574 4.123 0 50 JIAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1cccc(F)c1)C2)c1ccccc1 14881842 GQSVLQAUHQVMEF-ZPIZUECNSA-N 473.548 4.131 0 50 JIAA Cc1ccn(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)n1 14981060 WWYZLONNVKAWKM-QFIPXVFZSA-N 475.589 4.394 0 50 JIAA O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19823178 UCSDQOOLWDWDCE-UHFFFAOYSA-N 451.350 4.226 0 50 JIAA C[C@H](CNC(=O)c1cccc(Cl)c1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 23192412 JBVJNZMMPWAAGV-OAQYLSRUSA-N 479.024 4.250 0 50 JIAA CCc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c1 169758808 OAZYXBPJZVFFCT-DEOSSOPVSA-N 476.552 4.347 0 50 JIAA O=C1N=C(O)N(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3ccccc3)C[C@H]12 230021243 TUSIZAYFGRZUIH-HOFKKMOUSA-N 486.959 4.065 0 50 JIAA Cc1cc(I)ccc1NC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1 861988 PPCHLFBDDJGWRC-KRWDZBQOSA-N 450.276 4.202 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccnc2)cc1 949970 QEFGBCKRUIRYMQ-UHFFFAOYSA-N 475.530 4.188 0 50 JIAA COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(I)c1OC 1193329 HXRDNWUIYFUJLO-ZSOIEALJSA-N 469.662 4.306 0 50 JIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnc2c3ccccc3n(C(C)C)c2n1 1425619 OIRMQJXJUYLGLW-UHFFFAOYSA-N 495.561 4.095 0 50 JIAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(I)cc2)[C@@H](C)C(=O)O)c1 8425710 AXJMJFPGKOCYGM-RDTXWAMCSA-N 451.304 4.426 0 50 JIAA CC(C)COc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCCCCCC(=O)O)cc1 8739979 LIZWOUKSDZUNFE-HAVVHWLPSA-N 452.551 4.254 0 50 JIAA biogenic COc1ccc(-c2cc(C(=O)N[C@@H]3CCCc4ccccc43)cc(-n3cnnn3)c2)cc1OC 11871577 BDQVLDCXKQHQEV-HSZRJFAPSA-N 455.518 4.154 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CCc3cccs3)CC2)[C@H]1OCc1ccccn1 11910831 VXQRJHNSBBVGSP-SXOMAYOGSA-N 489.641 4.412 0 50 JIAA Cc1ccc2c(CC(=O)N3CCC[C@@H]4CN(C(=O)CCc5ccccc5)CC[C@H]43)cc(=O)oc2c1 12148939 WIZYOGJCEVJANI-RCZVLFRGSA-N 472.585 4.116 0 50 JIAA CN(C[C@H]1COCCO1)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 12149961 VGMQEYUUADZHJW-MHZLTWQESA-N 465.638 4.354 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccsc3)CC2)[C@H]1OCc1ccccn1 12165002 QBBWGPHDRFJOLY-RPWUZVMVSA-N 461.587 4.093 0 50 JIAA CC(C)[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O 12381985 WRQSYWOUQFOOPX-RLGUWMIQSA-N 479.758 4.099 0 50 JIAA COc1ccc(-n2c(CNC(=O)CSc3ccccn3)nnc2SCc2ccccc2)cc1 12455067 ILRYJRJIXSVKKA-UHFFFAOYSA-N 477.615 4.372 0 50 JIAA O=C([C@@H]1Cc2ccccc2O1)N1CCc2c(cc(-c3cccc4cnccc34)c(=O)n2CC2CC2)C1 14542144 XLLKITZAIOOXTQ-NDEPHWFRSA-N 477.564 4.362 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cc(F)ccc5F)CC4)c3C2=O)cc1 14974477 PILFXCYYTSEINA-UHFFFAOYSA-N 477.511 4.092 0 50 JIAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 16189161 QMZKXTYXRPZGHZ-UHFFFAOYSA-N 459.546 4.056 0 50 JIAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccc(Cl)cc1 19974265 BJQNXVYIJVBISX-UHFFFAOYSA-N 468.897 4.222 0 50 JIAA CCn1ncc(Br)c1CN(C)C(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21 20614183 IJEJFXLRLSUXFK-UHFFFAOYSA-N 499.335 4.273 0 50 JIAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)c1 20905626 AIENNDFNDHUVDP-FQEVSTJZSA-N 457.599 4.454 0 50 JIAA O=C(CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NC1CCCCC1 64858549 VACHMGFXQDUKEU-MXGDMWONSA-N 469.666 4.460 0 50 JIAA in-vitro Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCc3ccc([C@]4(C)NC(=O)NC4=O)cc3)c2c1 726169913 UQLOFYSCQAISSO-NDEPHWFRSA-N 464.525 4.195 0 50 JIAA CCN(C(=O)CN1C(=O)NC(CC)(CC)C1=O)[C@@H](c1cccnc1)c1csc2ccccc12 1875322217 MLPJAQHNZBBAOG-QFIPXVFZSA-N 464.591 4.345 0 50 JIAA O=C(O)[C@@H](Cc1cncc(Br)c1)NCc1c[nH]nc1-c1ccc(C(F)(F)F)cc1 2325876384 TYEKXSUTDQFPGN-MRXNPFEDSA-N 469.261 4.039 0 50 JIAA O=C1c2cc(S(=O)(=O)Nc3ccccc3)ccc2-c2ccc(S(=O)(=O)Nc3ccccc3)cc21 626092 QSWNEFHTPKDCPR-UHFFFAOYSA-N 490.562 4.500 0 50 JIAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Br)c3)n2C)cc1 2890896 ZFCNHINJMCSBOY-UHFFFAOYSA-N 475.412 4.492 0 50 JIAA O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC1 4058264 QIOUVTPTWBAETO-UHFFFAOYSA-N 491.345 4.251 0 50 JIAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc4c(cc3Br)OCO4)C2=O)cc1 6812399 SBBUGHWERUIAJW-REZTVBANSA-N 475.320 4.161 0 50 JIAA CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3Cl)nnc12 8589731 BGYLLMMKOMVJDA-UHFFFAOYSA-N 457.987 4.054 0 50 JIAA CCN(CC)S(=O)(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 9090242 WIURICQQHJAKHR-HDLCADABSA-N 486.593 4.114 0 50 JIAA CCCC(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]31)C2 11964391 AEWXPRXIBZGPIM-BCRKJMDQSA-N 495.645 4.306 0 50 JIAA Cc1ccc2[nH]c(C(=O)NCc3nc(-c4ccccc4NC(=O)[C@H]4CCCO4)oc3C)cc2c1 11980220 RDCPZZRJXZLFHR-HSZRJFAPSA-N 458.518 4.487 0 50 JIAA CCc1ccc(CN(C)C(=O)c2cc(OC)ccc2OC2CCN(C(=O)C3CC3)CC2)cc1 12072637 VWNSQIHHOUWVRP-UHFFFAOYSA-N 450.579 4.310 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccc(F)cc2)C4)c1 12123714 VWUJBQLAKDNDBG-FQEVSTJZSA-N 463.578 4.344 0 50 JIAA COc1cc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)cc(OC)c1OC 12456756 PYSSBBIKQDGGIE-QGZVFWFLSA-N 471.627 4.295 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1CC1CCCC1 12726942 OTGZMQADSWZSJO-MHZLTWQESA-N 459.590 4.450 0 50 JIAA CC(C)Cn1nc(C(=O)N(C)C)c2c1CC[C@H](NCCc1nc(-c3ccccc3)cs1)C2 14536366 PZNSGZZCBGPVKV-IBGZPJMESA-N 451.640 4.054 0 50 JIAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2CCC(c3ccccc3)CC2)c1 15006280 HHLYEVHWAFEJKU-UHFFFAOYSA-N 493.648 4.357 0 50 JIAA COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 15685663 OURQPBZRAWHPSN-ONUIUJJFSA-N 469.541 4.315 0 50 JIAA CCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc(OCC)c1OCC 16447537 VRRZZHCRTUAWFO-UHFFFAOYSA-N 469.582 4.194 0 50 JIAA CC[C@H](NC(=O)c1sc2ncnc(NCCCN3CCOCC3)c2c1C)c1cccs1 19836572 IXETZBOWGXWDNQ-INIZCTEOSA-N 459.641 4.077 0 50 JIAA O=C1N[C@@](NCc2ccccc2Cl)(C(F)(F)F)C(=O)N1c1ccc(OC(F)(F)F)cc1 19848506 QEZJTTMCBWOHDM-MRXNPFEDSA-N 467.753 4.343 0 50 JIAA COC(=O)c1ccsc1NC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C 20427627 USOQZQLTANWVEA-UHFFFAOYSA-N 460.625 4.153 0 50 JIAA O=S(=O)(c1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)ccc2c1)N1CCCCC1 21881911 BBJSNZDTFWFJBJ-UHFFFAOYSA-N 471.026 4.389 0 50 JIAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 101727190 WJIBTSVQFRQWPY-BHIFYINESA-N 450.441 4.335 0 50 JIAA C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238950639 ZFLVFYAYYSHTLA-RBSFLKMASA-N 461.942 4.100 0 50 JIAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 245227581 KDNZJEKZVUAXBB-FMWSTDPOSA-N 470.525 4.062 0 50 JIAA COc1ccc(/C=C/C(=O)NCc2cccc(CNC(=O)/C=C/c3ccc(OC)cc3)c2)cc1 671986 MKHNOZLTGLMQLE-OTYYAQKOSA-N 456.542 4.363 0 50 JIAA COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 1066992 JZCLCDVDGGZNLM-UHFFFAOYSA-N 465.362 4.036 0 50 JIAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 1124532 UGHCNJAUXNRVLZ-UHFFFAOYSA-N 498.830 4.383 0 50 JIAA COc1cc(Cl)cc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1OC 1169095 IXFZMZLSYOTQQQ-HXUWFJFHSA-N 458.927 4.375 0 50 JIAA Cc1c(Br)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)nn1C 2776874 CZRFCLKIDJVTNH-GFCCVEGCSA-N 492.443 4.106 0 50 JIAA COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 2998016 QDOMYCPJWWYGAX-UHFFFAOYSA-N 479.381 4.292 0 50 JIAA Cc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(CC(=O)NC2CCCC2)c1=O 8654530 MCMSNJFLNPCZMY-UHFFFAOYSA-N 467.978 4.388 0 50 JIAA C[C@@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1 8915456 YLVSCBZHYVVCFQ-FVMWAANKSA-N 452.938 4.113 0 50 JIAA O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 11997923 LHJAKUMSSRMRIB-UHFFFAOYSA-N 475.574 4.161 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 12054628 HLVXHOXCOCFLAZ-CSKARUKUSA-N 491.588 4.468 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3cccnc3SC)CC2)NC(=O)N(CCc2cccs2)C1=O 12204995 KOBNCMIUDGQUAW-DEOSSOPVSA-N 486.663 4.051 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)Cc3ccccc3F)cnc21 14532563 ACLRYDWUPCZGFF-NVXWUHKLSA-N 468.529 4.000 0 50 JIAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 14535922 LNVSWMFPDPLYIH-UHFFFAOYSA-N 487.600 4.294 0 50 JIAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccc3ccccc3c2)C1 14542252 DMROCOJJYLILJO-HNPKZYAISA-N 486.660 4.352 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1CC(C)C 14883662 QHRRMGFNNMOZQE-NQIIRXRSSA-N 453.970 4.490 0 50 JIAA COCc1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2ccccc2F)n1 14969227 MLQXUFRCIDTMKB-HXUWFJFHSA-N 486.429 4.043 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3ccoc3)C2)n1 14991972 QJLGSPDHURSGKY-MRXNPFEDSA-N 455.511 4.161 0 50 JIAA CCOc1ccccc1N1CCN(C(=O)c2sc3ncnc(N[C@@H](CC)COC)c3c2C)CC1 14999799 JFCHVUSQJFXLLG-SFHVURJKSA-N 483.638 4.198 0 50 JIAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2ccccc2Cl)CN1Cc1ccccc1 32565283 XKZSEBNELWXODP-ZCYQVOJMSA-N 492.019 4.160 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2n[nH]c(CCC3CCCC3)n2)c2ccccc21 263587797 LHXKFUFYPIKZRO-FQEVSTJZSA-N 480.613 4.494 0 50 JIAA CN(C)C(=O)N1CCN(C(=O)NCc2ccc(Oc3cccc(Cl)c3Cl)cc2)CC1 1468960380 BAEXXCNDSKSFBF-UHFFFAOYSA-N 451.354 4.295 0 50 JIAA C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ncc(Cc2cccc(Br)c2)s1 2325854716 REZKMNARAUERFP-LBPRGKRZSA-N 484.379 4.130 0 50 JIAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 630881 MFUCCZIAEBGTSA-UHFFFAOYSA-N 492.475 4.207 0 50 JIAA O=C(N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1)C(F)(F)F 755242 SFPPDQABZNEAMY-UHFFFAOYSA-N 465.273 4.270 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4nc5ccccc5[nH]4)c3n2)cc1OC 1070800 BQDYMVMVUPQXKW-UHFFFAOYSA-N 496.449 4.239 0 50 JIAA COc1ccc(CN(CCc2ccccc2)S(=O)(=O)c2c(C)ccc3nsnc23)cc1 1072000 PUCOIDUEVHQPMR-UHFFFAOYSA-N 453.589 4.442 0 50 JIAA Cc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3sc(C)c(C)c3c2=O)cc1C 1113155 OGRZXUGZMBMXGB-SFHVURJKSA-N 457.621 4.068 0 50 JIAA CCCCN(CCCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 2828733 RAXXQNLLPFAKQO-UHFFFAOYSA-N 454.614 4.087 0 50 JIAA COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC 2849556 PYPPZIWEEZEBBL-UHFFFAOYSA-N 475.457 4.410 0 50 JIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1OC 2881156 GFBPWNHWHRCKBW-UHFFFAOYSA-N 469.509 4.336 0 50 JIAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)ccc1OCC(=O)O 9601825 CNKAFFIFUZSNFQ-FQEVSTJZSA-N 454.508 4.016 0 50 JIAA COc1cccc(C(=O)N(Cc2cc3cccc(C)c3nc2N2CCC(O)CC2)C2CC2)c1OC 12049241 NTGQBRVIBYSHOS-UHFFFAOYSA-N 475.589 4.326 0 50 JIAA Cc1c(C(=O)NCCCN2CCCC2=O)sc2ncnc(N[C@@H]3CCCc4ccccc43)c12 12454292 WLOVTRFYZXVITR-LJQANCHMSA-N 463.607 4.232 0 50 JIAA O=C(NCCOc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14732302 KXJSCXZCPLBJGX-RRPNLBNLSA-N 497.639 4.447 0 50 JIAA C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1 14986868 LCCHPQSYTCQBMN-LTGZKZEYSA-N 495.579 4.437 0 50 JIAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N(C)Cc2cccc3ccccc23)c1=O 14988127 KLDDOBAGGPNJQT-UHFFFAOYSA-N 467.569 4.266 0 50 JIAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169759698 FZLMYGXYLCXXMP-DEOSSOPVSA-N 450.970 4.202 0 50 JIAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 252517131 ANFRBLULAUNXFI-YRAONVGVSA-N 489.881 4.098 0 50 JIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3ccc(OCCN4CCCC4=O)cc3)C2=C1O 888089040 DYLCSVXDNLOZOS-RUZDIDTESA-N 484.556 4.029 0 50 JIAA COc1cnc(C)cc1C(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857706525 JTGWELVTLHEQRX-QFIPXVFZSA-N 465.594 4.027 0 50 JIAA CCn1c(COc2ccc(F)cc2)nnc1N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1 1875320741 WTEKQTHYORBECR-FQEVSTJZSA-N 467.545 4.159 0 50 JIAA Cn1ncc(C(=O)NC[C@@H]2CC[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C2)c1Cc1ccccc1 2325825447 QFFYQDIUZWHWQL-FSSWDIPSSA-N 466.626 4.414 0 50 JIAA Cc1sc(C(F)(F)F)nc1C(=O)N[C@H](CNC(=O)Cc1ccc(O)cc1)c1ccccc1F 2325877386 QAHDRLZUOYDCDN-QGZVFWFLSA-N 481.471 4.145 0 50 JIAA COc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc(Cl)c1OC 1168983 RVHDIRXZQQVNOC-FQEVSTJZSA-N 458.927 4.375 0 50 JIAA CC1(C)Cc2nc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1 2334878 SURJLUROENGXQJ-UHFFFAOYSA-N 472.570 4.363 0 50 JIAA CCCNC(=O)c1nn(CC)cc1NC(=O)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1 2794795 AFQFKYOSPIJERK-UHFFFAOYSA-N 486.397 4.163 0 50 JIAA CCOC(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OCC)c1C 2794946 LQAWOYAJGSSVOD-UHFFFAOYSA-N 451.369 4.358 0 50 JIAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9971389 RATZFJIPNRXOEA-QGZVFWFLSA-N 487.405 4.248 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H](c3cccnc3)C(F)(F)F)c2C)n1 12079324 VEZKLVZQCSKYIH-HXUWFJFHSA-N 468.439 4.075 0 50 JIAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3nccs3)cnc2n1CCc1ccccn1 14541770 SXBQKOBQUKVHPG-UHFFFAOYSA-N 490.589 4.268 0 50 JIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2cccc(F)c2)cc1OCC1(C)COC1 14879730 SHUIELVQZJQXLG-NMXNWIABSA-N 469.553 4.471 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 14992945 BDUOJWAWZLZVMD-JPYJTQIMSA-N 491.535 4.465 0 50 JIAA O=C1N[C@@H](CC(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)c2ccccc21 15006588 NZLCIQLSBMYQAX-VWLOTQADSA-N 479.584 4.255 0 50 JIAA CC[C@H](C)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cnn(C)c2)cc1 20602178 YJAFCTQROJIFFC-IBGZPJMESA-N 471.623 4.384 0 50 JIAA COc1cc(OC)c(OC)cc1CN(C)[C@@H](c1ccccc1)c1nnnn1-c1ccccc1C 55447632 MKGLHEFJSNUHSC-VWLOTQADSA-N 459.550 4.218 0 50 JIAA CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@@H](C)OC1(C)C 71788145 VZNSFSVZJYPRMN-OOADCZFESA-N 494.588 4.376 0 50 JIAA C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 101158471 ICOHPFWDUVZEQJ-XCRWMPKNSA-N 475.928 4.244 0 50 JIAA O=C(NC[C@@H](O)COc1cccc(C(F)(F)F)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 115874906 UEBXMHROMOZXJV-OFNKIYASSA-N 485.458 4.329 0 50 JIAA CCCC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226410579 QOZUQGFFIPGLBX-BSYFNAHBSA-N 483.990 4.077 0 50 JIAA CCn1c([C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)nc2ccccc21 249701293 YJERGXFPCLBVEJ-MSOLQXFVSA-N 454.596 4.110 0 50 JIAA COC(=O)C[C@@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 253412920 SLROXFSVPDISQD-HXUWFJFHSA-N 456.498 4.454 0 50 JIAA biogenic CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1nnc(O)c2ccccc12 952961810 JKZVVKNZPHTXOL-UHFFFAOYSA-N 477.498 4.036 0 50 JIAA O=C(NCc1cccc(Oc2ccccc2F)c1)c1ncoc1-c1ccc(-c2nn[nH]n2)cc1 2325871759 YBCDYGTWRJFRRC-UHFFFAOYSA-N 456.437 4.383 0 50 JIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 654413 IVYPSLHPDTYJQJ-HNNXBMFYSA-N 480.380 4.052 0 50 JIAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)N(C)C)c1C 656842 SQCCFYOZOIGZLO-UHFFFAOYSA-N 459.351 4.259 0 50 JIAA COc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccccc2Br)s1 681244 NLKCVLMYCFOIPK-UHFFFAOYSA-N 479.381 4.292 0 50 JIAA CNS(=O)(=O)c1cc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)ccc1C 884801 FNLOFYLBSZOPTI-UHFFFAOYSA-N 458.547 4.002 0 50 JIAA Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccccc2I)CC1=O 1144229 QMUBOKMHFNXBAB-GFCCVEGCSA-N 454.695 4.245 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2c1CCCC2 1195607 KCDLGKDBLPAIAD-UHFFFAOYSA-N 464.609 4.086 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1203624 DDWDXZNCAHQRHO-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA CCn1cc(Br)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)n1 2778525 BVUZKENENVPZLI-LBPRGKRZSA-N 492.443 4.280 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2nn(CC)cc2Cl)sc2c1CC[C@@H](C)C2 2797459 JSEOLYDKPWLRBS-SNVBAGLBSA-N 455.005 4.046 0 50 JIAA COc1ccc(-c2nc3c4cnn(C)c4ncn3n2)cc1COc1ccc(Br)cc1 2800603 HZVXOMNAOIJKBU-UHFFFAOYSA-N 465.311 4.028 0 50 JIAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 2852604 VAGZWCXVYHNVBR-UHFFFAOYSA-N 484.021 4.436 0 50 JIAA CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 2854061 NWHAQWBYFSAQOK-UHFFFAOYSA-N 497.592 4.498 0 50 JIAA CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 2991079 PTOGJJGDUQXBMS-UHFFFAOYSA-N 496.629 4.129 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)cc1Cl 6270353 GKNPAZFIZUNGFE-UHFFFAOYSA-N 493.994 4.073 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 8818902 PVASRHSLXRHXLP-OBXYEHHASA-N 491.371 4.244 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)c2occc2C)CC3)c1 11814620 YAHFGLOKNWZECZ-OAQYLSRUSA-N 463.582 4.012 0 50 JIAA Cc1ccc2[nH]c([C@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NCC4CCCCC4)c3=O)nc2c1 12151388 CQVRVSJRSJERRT-SFHVURJKSA-N 477.609 4.415 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N[C@@H](C)Cc3ccccn3)c21 12183749 BNSZENYSXMESFM-KRWDZBQOSA-N 471.561 4.446 0 50 JIAA COc1cccc([C@@H](C)NC(=O)c2cn(CC(C)C)cc(C(=O)N3CCCCCC3)c2=O)c1 12573269 AKLDXICUQODZDC-LJQANCHMSA-N 453.583 4.020 0 50 JIAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc(F)ccc3F)CC2)C1=O 14532025 IJUAQYZTXQAYLW-UHFFFAOYSA-N 455.549 4.462 0 50 JIAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(C1Cc3ccccc3C1)CC2 14753363 XZGYVNWPWZESHF-UHFFFAOYSA-N 457.618 4.076 0 50 JIAA COc1cc(C[C@]2(CCC(=O)N3CCC[C@@H](c4nc5ccccc5o4)C3)CCC(=O)N2)ccc1F 14879146 HNDNGXZTZSNBJT-XHCCPWGMSA-N 479.552 4.353 0 50 JIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OCCO)cc2)CC1 14953850 OLMYRPCPHVRBOR-GDLZYMKVSA-N 494.655 4.194 0 50 JIAA COc1ccc(CN[C@@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cc1OC 15001441 RFKBNLJIGUUSKU-HXUWFJFHSA-N 487.625 4.462 0 50 JIAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 15746565 XQQCULAQZVSAAQ-GOSISDBHSA-N 488.824 4.205 0 50 JIAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 16212578 ZFOTUJSXKQTUNX-UHFFFAOYSA-N 466.987 4.319 0 50 JIAA O=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc(Br)s1 20493823 XHIHWNJAXZEQEL-UHFFFAOYSA-N 488.257 4.252 0 50 JIAA CCN(CC)[C@H]1CCN(Cc2ccc3c(NC(=O)COc4ccccc4)c(C(=O)OC)sc3n2)C1 23361928 GVNRFKHRONSRSD-IBGZPJMESA-N 496.633 4.017 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 32467540 RQPQLJGZRJWITA-IMEWXKHHSA-N 475.957 4.120 0 50 JIAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 238901328 LKUKCKVWXUAJGR-MXVIHJGJSA-N 480.008 4.367 0 50 JIAA Cc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccccc1C 242191385 XFCKPMLHHZTIIC-HSZRJFAPSA-N 483.615 4.215 0 50 JIAA COc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(Cl)cc5)oc4C)c(=O)c3c2CO)cc1 263616189 HNQRXLATUHBVMP-UHFFFAOYSA-N 476.920 4.329 0 50 JIAA COc1ccc(CCn2c(=O)nc(O)c3ccc(-c4cc5c(C)c(C)c(=O)oc5c(C)c4O)nc32)cc1 1857526777 XRIPSKFHDHLTGH-UHFFFAOYSA-N 499.523 4.153 0 50 JIAA Cc1cc(-c2nc([C@H](C)CNC(=O)c3cccnc3OCC(F)(F)F)no2)c2ccccc2n1 1875350152 CPFKUBLNCSXNGB-CYBMUJFWSA-N 471.439 4.463 0 50 JIAA CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 2053616 QWJLODLCIOZWGE-UHFFFAOYSA-N 460.515 4.246 0 50 JIAA CN(Cc1c(Br)cnn1C)C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2808749 YWTMMSUJQQXXIB-UHFFFAOYSA-N 493.287 4.183 0 50 JIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCN2CCC[C@H]2C1 4124198 KYJVEVYPMJPTRN-HNNXBMFYSA-N 494.315 4.098 0 50 JIAA CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12 8589274 AFEOLFPUJYURJM-UHFFFAOYSA-N 469.979 4.462 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1Oc1ccccc1 9971397 UAYCHXZFSFIJST-FQEVSTJZSA-N 452.532 4.189 0 50 JIAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C/C(C)=C/c3ccccc3)C2)nn1 12163727 CUHLIHWPSGLVRI-SOIYLAQESA-N 491.617 4.144 0 50 JIAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12165159 IPTYGTDJONQUGR-NRFANRHFSA-N 476.499 4.018 0 50 JIAA COc1cccc2c1OCC([C@@H]1C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN14)=C2 12588117 YWHNUSZZWFWUOH-YBXDKENTSA-N 450.966 4.390 0 50 JIAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cccc(C(F)(F)F)c2)CC3)cc1 14744459 SGCMTISHMCPLLH-UHFFFAOYSA-N 475.511 4.185 0 50 JIAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 14888434 BOVLZFOKJUJWQE-MUUNZHRXSA-N 461.654 4.095 0 50 JIAA CCCC[C@@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccc(C)cc1)C(=O)O 22229338 RPRBMIFEBFABOY-YFQSIASUSA-N 473.367 4.288 0 50 JIAA C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)C1 229300609 QBDULLSPCDIQCD-UIBIWLFHSA-N 464.031 4.214 0 50 JIAA O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(OCc3ccccc3)cc2)CC1 1353530730 AUGQXLGZOJHUBW-JWQCQUIFSA-N 480.568 4.230 0 50 JIAA Cc1nnc(N(Cc2ccc(F)cc2F)C2CC2)n1Cc1ccnc(OCC(F)(F)F)c1 1726365334 SOHPCVXFPRBAEK-UHFFFAOYSA-N 453.415 4.418 0 50 JIAA Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N3CCC4(CC3)CNC(=O)N4C)cc12 1875334661 YAJRCXUYWXZLGB-UHFFFAOYSA-N 492.432 4.391 0 50 JIAA O=C(c1cccc(OC2CCCCC2)c1)N1CC[C@@H](c2cn(C[C@@H](O)c3ccccc3)nn2)C1 1875337933 JRAAFRHRJQMWKU-ATIYNZHBSA-N 460.578 4.353 0 50 JIAA CC(=O)N1CCc2ccc(S(=O)(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)cc21 2325820223 HWJKRGZQMIVRLT-UHFFFAOYSA-N 453.391 4.346 0 50 JIAA O=C1[C@H](n2nnnc2N2CCC[C@H](CCCc3ccccc3)C2)CCN1Cc1ccc(F)cc1 2325842006 LTBBXSSDYGTPQM-XUZZJYLKSA-N 462.573 4.025 0 50 JIAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 781623 FIOGPIABQKQIKR-UHFFFAOYSA-N 461.392 4.152 0 50 JIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 836949 SYNNAPWUJJYABM-KRWDZBQOSA-N 492.812 4.125 0 50 JIAA O=C(NCc1ccccc1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1 1198315 OGJOMPRTBXVYFK-UHFFFAOYSA-N 457.555 4.407 0 50 JIAA COc1ccc([C@H]2OC(=O)N(Cc3ccc(OC)c(OC)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1423028 MJZDTEFNQVJEPP-AOYPEHQESA-N 465.502 4.260 0 50 JIAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1Cl 8854967 UAIKTYLXOQVKFT-UHFFFAOYSA-N 468.897 4.222 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 9358302 HHUUMOOWEDSZIQ-PVKFDACPSA-N 464.974 4.117 0 50 JIAA C[C@@H](Cc1cncs1)NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1 11912468 NBORUTNXTGTGHR-IBGZPJMESA-N 450.608 4.350 0 50 JIAA COc1cc(OC)cc(C(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)c1 11966838 CVEVLMHALTUBRS-NRFANRHFSA-N 462.546 4.357 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccccc1-n1cccn1)C2 11968818 PPZWYHVPLNEXLW-UHFFFAOYSA-N 497.624 4.426 0 50 JIAA Cc1noc(C)c1S(=O)(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12004306 ZMZWNOZLGUEXCE-UHFFFAOYSA-N 491.495 4.344 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12162805 DZTVBVKTQUJYOB-CLYVBNDRSA-N 490.581 4.283 0 50 JIAA CC(C)(C)NC(=O)c1cc(NC(=O)COc2ccccc2)cc(NC(=O)COc2ccccc2)c1 12381466 OKUUNXXMAJBXDZ-UHFFFAOYSA-N 475.545 4.250 0 50 JIAA C[C@@H](CCc1c[nH]c2ccccc12)N1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C 14753705 RKNCWBHHUYNADJ-NRFANRHFSA-N 458.606 4.460 0 50 JIAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(Cc5ccc6ccccc6c5)CC4)c3C2=O)n1 14996386 OWRFSQDUUOZQRZ-UHFFFAOYSA-N 493.611 4.272 0 50 JIAA CN1C(=O)/C(=C\c2ccccc2)C(=N)N1C(c1ccccc1)N1C(=N)/C(=C/c2ccccc2)C(=O)N1C 22289128 QAEDKCIUXLELCC-PLKZTQDXSA-N 490.567 4.185 0 50 JIAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1)N1CCC[C@H](c2ccccc2)CC1 39551171 OCMMYOGVLBLEST-VXKWHMMOSA-N 471.601 4.458 0 50 JIAA CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(F)cc2)CCN(C(=O)OCc2ccccc2)CC1 145215017 NVGZOZZUTMZVLK-UHFFFAOYSA-N 477.554 4.113 0 50 JIAA C[Si](C)(C)c1c(F)c(F)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1F 169817040 UARHUBIMIOWBTB-UHFFFAOYSA-N 480.653 4.166 0 50 JIAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2onc3c2CCCC3)CC1 426399014 KNKDWMPZNOKITL-QHCPKHFHSA-N 487.641 4.368 0 50 JIAA Cc1ccc(SC2(C(=O)Nc3cccc(OCc4nc(N(C)C)[nH]c(=N)n4)c3)CCCC2)cc1 1875322192 LJYXYIPVBRUGSP-UHFFFAOYSA-N 478.622 4.281 0 50 JIAA N[C@H](Cc1cccc(C(F)(F)F)c1F)C(=O)N1CCN(c2nc(-c3cccs3)cs2)CC1 1875344351 CZIPXUMLFVHZEW-OAHLLOKOSA-N 484.544 4.248 0 50 JIAA O=C(NS(=O)(=O)Cc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819554 IRGNMVIALOGKQW-JKSUJKDBSA-N 478.286 4.097 0 50 JIAA CC[C@H](Sc1nc(CC(=O)Nc2nnc([C@@H](CC)c3ccccc3)s2)cs1)C(N)=O 2325852390 CRWFWFXPPPAJIR-GJZGRUSLSA-N 461.638 4.074 0 50 JIAA O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccccc3O)C4=O)cc2C(=O)N1c1ccccc1O 754767 NZLUHGDRKIJYQJ-UHFFFAOYSA-N 476.444 4.366 0 50 JIAA CN(Cc1ccccc1)C(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 1160738 QEFPAWPCJDGTSH-UHFFFAOYSA-N 479.440 4.431 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 1179095 MYSSNEJEVBPMAH-UHFFFAOYSA-N 452.532 4.082 0 50 JIAA CCOC(=O)c1nnn(-c2nonc2N)c1CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2191974 NUHSPBXSSKBXJO-UHFFFAOYSA-N 474.587 4.002 0 50 JIAA COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1C 2851111 HCWWXFHGCYHPKZ-UHFFFAOYSA-N 466.559 4.232 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)/C=C/c1cccc(F)c1F)C2 11785477 HYONVSUFLPVTNR-AATRIKPKSA-N 453.514 4.258 0 50 JIAA CC[C@H](C)n1cc(C(=O)NCc2c(F)ccc(C)c2F)c(=O)c(C(=O)N2CCCCCC2)c1 12329616 JOOFFNXRXUUNGB-KRWDZBQOSA-N 459.537 4.352 0 50 JIAA Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cccn3C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 110439241 KWBDILUKJWHXEA-UHFFFAOYSA-N 477.565 4.371 0 50 JIAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Br)cc1 239425854 VJNUYFLJBGDSDN-IVORCOPGSA-N 478.342 4.268 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3cccs3)C2)c1 239653748 BLEPSCRRNFUTHB-FQEVSTJZSA-N 489.644 4.358 0 50 JIAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247710661 JAFDGZSPSJQGBP-XDZXDJIYSA-N 486.531 4.357 0 50 JIAA COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253401462 FPPGEJIZIFYQTK-JOCHJYFZSA-N 460.530 4.290 0 50 JIAA biogenic CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257372787 ANTSSEGIZVIIFB-LVMGVYQFSA-N 492.682 4.005 0 50 JIAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccccc2Cl)CC1 299770696 VPWDKVVXMSCTSY-HHHXNRCGSA-N 497.998 4.157 0 50 JIAA CC(C)(C)n1cc(-c2nnc(N3C[C@@H]4C[C@H]3[C@H]3C[C@H]34)n2C[C@@H]2CCCCO2)c(Br)n1 2325839307 PEGRPBYFTIKMAE-DNCCFGNJSA-N 475.435 4.073 0 50 JIAA CC[C@](NC(=O)c1cc(Br)ccc1I)(C(=O)O)c1ccccc1 2325875753 BCZMBNAMTIKTTC-QGZVFWFLSA-N 488.119 4.174 0 50 JIAA CSc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 687397 NBRPSNNGXJANLZ-CYBMUJFWSA-N 476.027 4.412 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 1132451 BLUZKYMBFVQDCH-QFIPXVFZSA-N 481.622 4.380 0 50 JIAA O=S(=O)(NCCc1nnc2ccc(SCc3ccc(Cl)cc3Cl)nn12)c1ccccc1 8589381 HFQABIADUYSICS-UHFFFAOYSA-N 494.429 4.244 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2Cl)C1=O 11881595 WAPSDHZRXHPLNU-NVQXNPDNSA-N 486.971 4.266 0 50 JIAA O=C(CN1C[C@H](c2ccccc2)CC1=O)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 12026560 UUBKVHRJUJZVJI-JOCHJYFZSA-N 479.584 4.278 0 50 JIAA CC(C)(C)CN1CCC(O)(c2ccc3oc(C(=O)NCc4ccc5c(c4)OCO5)cc3c2)CC1 12038729 HEIGMUJYYWQHII-UHFFFAOYSA-N 464.562 4.421 0 50 JIAA Cc1nn(C)c(C)c1CNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C 12217213 JYXXZLMHIZXIFH-UHFFFAOYSA-N 463.607 4.070 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(Cl)cc4)CC3)ccc2o1 12452756 LDYULSZZLBIYPJ-QFIPXVFZSA-N 468.981 4.479 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CSc2ncccn2)O3)c1 12456918 LTKYIHRTKQBUOH-QGZVFWFLSA-N 471.966 4.026 0 50 JIAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)CCC(F)(F)F)CC2 14882597 HDLOJBCZDDYCJS-RPWUZVMVSA-N 490.522 4.154 0 50 JIAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1 19911581 WGHPVQBOFUCPDO-UHFFFAOYSA-N 463.603 4.062 0 50 JIAA COc1ccc(N2C(=O)C[C@H](N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 100095894 YIDQOWMKMOMVDV-BDYUSTAISA-N 490.003 4.388 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 100564463 GUDOCTUJKUKRJB-RTBURBONSA-N 459.329 4.409 0 50 JIAA O=S(=O)(c1ccccc1)n1cc(I)c2cccc(Br)c21 169725908 SQECTGRWPCFLOY-UHFFFAOYSA-N 462.106 4.245 0 50 JIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@@H](CCN5CCCC5=O)c5ccccc54)c3)cc21 771826055 MOSMXTHRHRAXEX-HXUWFJFHSA-N 481.556 4.097 0 50 JIAA O=C(Nc1nnc(CS(=O)(=O)c2ccc(Br)cc2)s1)[C@H]1C[C@H]1c1ccccc1 1857799686 UAQYBXVYMRISGJ-HOTGVXAUSA-N 478.393 4.017 0 50 JIAA O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCC2(CC1)OCCO2 1068300 OHSDEXBEIIJZRO-UHFFFAOYSA-N 454.324 4.038 0 50 JIAA Cc1ccc(C2=N[C@@H]3C=C(NC(=O)COc4ccc(Br)cc4)C=C[C@@H]3O2)cc1C 1204092 YMNZUXYMIQSKSL-RTWAWAEBSA-N 453.336 4.229 0 50 JIAA CCOC(=O)c1nnn(-c2nc(N(CC)c3ccccc3)nc(N(CC)c3ccccc3)n2)c1C 1422518 YVNCYSJTWJTSLN-UHFFFAOYSA-N 472.553 4.253 0 50 JIAA Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cc(Br)ccc3OCC(=O)O)C2=O)cc1 2938563 PBXVVHWUMFFEAG-NVMNQCDNSA-N 490.331 4.140 0 50 JIAA COc1ccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(C)=O)[C@@H]3OCc2ccccn2)cc1 11913645 WZYICOKPGXISBH-SXOMAYOGSA-N 485.584 4.040 0 50 JIAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cc(F)ccc2F)CCO3)CC1 12027037 XBKOZPJETGYSGW-UHFFFAOYSA-N 465.544 4.238 0 50 JIAA COc1cccc(OC)c1C(=O)NCc1nc(-c2cccc(NC(=O)c3ccncc3)c2)oc1C 12159290 IUXZNXPRARFFQT-UHFFFAOYSA-N 472.501 4.245 0 50 JIAA OCc1ccc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)o1 12244004 GSAFOVVVXZZIOI-UHFFFAOYSA-N 462.590 4.348 0 50 JIAA CC[C@H](COC)NC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12513811 KDRONAMDCULFSI-LJQANCHMSA-N 468.623 4.315 0 50 JIAA COc1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)c1 14744316 LXTTTWPJLUDTQI-UHFFFAOYSA-N 470.573 4.089 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCCC[C@H]2c2nccn2C)CC(=O)N(Cc2ccccc2)C1=O 14982355 YNZZSBKUFMTVCH-OUTSHDOLSA-N 484.600 4.069 0 50 JIAA O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NC1c2ccccc2-c2ccccc21 14990303 KJZLHQARAPIYOE-MUUNZHRXSA-N 454.526 4.273 0 50 JIAA COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 15919364 PUFMHHNUJUXSTF-UHFFFAOYSA-N 476.664 4.381 0 50 JIAA O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)NC2CCCCC2)c1 22130629 QOGHOTHKJURJTH-UHFFFAOYSA-N 481.368 4.011 0 50 JIAA O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c1 22343173 ZHNLSXYOZNIGOB-UHFFFAOYSA-N 452.422 4.404 0 50 JIAA CCOc1ccccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758823 OCXSXJNGTHCPBA-XMMPIXPASA-N 492.551 4.183 0 50 JIAA CC1=NO[C@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)C1 1875333939 QHJWRRVUKQNUIS-KKSFZXQISA-N 488.375 4.489 0 50 JIAA Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@@H](CC1CC(F)(F)C1)C(=O)O 2325875747 AXTUQHCMQHFNPF-KRWDZBQOSA-N 453.283 4.438 0 50 JIAA Cc1ccc(-c2ccsc2C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@H]2CCCC(=O)N2C)cc1 2325876748 ACZKVCUIVBOYKX-VDKIKQQVSA-N 487.625 4.246 0 50 JIAA CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl 630308 BBGZLVONCXZFBZ-INIZCTEOSA-N 484.357 4.379 0 50 JIAA CCOc1ccccc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(SC)cc1 1110765 QRMUOKJBHLGUHU-UHFFFAOYSA-N 470.616 4.319 0 50 JIAA COc1ccccc1N(CC(=O)NCCSc1ccc(C)cc1)S(=O)(=O)c1ccccc1 2059715 GDDWCTZYXLKLHO-UHFFFAOYSA-N 470.616 4.107 0 50 JIAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 2815092 ZRKASMBMWFCHSQ-UHFFFAOYSA-N 492.475 4.311 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SC)CC2)cc1Cl 2869345 QUALDEDWOPJFEJ-UHFFFAOYSA-N 455.001 4.110 0 50 JIAA CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1 6577916 JOCUYBDHVQAQLZ-UHFFFAOYSA-N 461.591 4.498 0 50 JIAA Cc1cc(C)n(CCNC(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@@H]4CCCO4)n(C)c23)n1 11791510 NBFZJQPWTMGBSI-QHCPKHFHSA-N 492.624 4.187 0 50 JIAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N(Cc1ccccc1)CC1CC1 12161959 SZRRWVJMYDCVNC-LJAQVGFWSA-N 467.569 4.107 0 50 JIAA O=C(CCc1c[nH]c2ccccc12)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1 14531989 VSYUPOUTPADKLT-DEOSSOPVSA-N 474.605 4.084 0 50 JIAA CNS(=O)(=O)c1cc(NCc2ccc(C)cc2)cc(C(=O)Nc2cccc(SC)c2)c1 14538749 JZOSCJCYBXUKBA-UHFFFAOYSA-N 455.605 4.489 0 50 JIAA COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NC2Cc3ccccc3C2)C4)cc1 14956540 IHPPUVCDDLZYPT-OAQYLSRUSA-N 471.626 4.324 0 50 JIAA CCOC(=O)N1CCC(NC(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)CC1 14980742 VIDJZVZIPKLSBS-UHFFFAOYSA-N 494.621 4.236 0 50 JIAA COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16475069 SCTWLRJFNYPCGU-AWEZNQCLSA-N 457.379 4.350 0 50 JIAA O=C(Cc1ccccc1Br)N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169753504 XMCXNJNTQBHBNS-SFHVURJKSA-N 457.347 4.306 0 50 JIAA Cc1cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)ccc1F 169758851 NTRHRRZCSIQKTP-HSZRJFAPSA-N 480.515 4.232 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1 208778154 AIBVUGKLJRPSSH-OPAMFIHVSA-N 457.935 4.174 0 50 JIAA N=c1nc(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)c(-c3nn[nH]n3)c2)c2ccccc2[nH]1 2325852483 HSJMTYIEZBFWIE-UHFFFAOYSA-N 492.421 4.286 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1058637 NONVLRAKMMEXRS-UHFFFAOYSA-N 452.532 4.452 0 50 JIAA CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 1134130 GAVYRLCXUDCQDO-UHFFFAOYSA-N 487.750 4.420 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc(Br)ccc1O 9235060 AXRPIBKVAZUPHW-UHFFFAOYSA-N 475.368 4.367 0 50 JIAA COc1ccc2c(C)nc(N3CCC(C(=O)NCc4ccc(C(F)(F)F)cc4)CC3)nc2c1 11838865 ATWQQEHTJOKCMB-UHFFFAOYSA-N 458.484 4.498 0 50 JIAA O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)[C@H]1O)c1ccccc1 11910306 NOKSIGWCRSGWAB-KIWHWNASSA-N 470.544 4.245 0 50 JIAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)/C=C/c3c[nH]cn3)CC2)n1 15003300 ONEZQFOKXZDCPI-AATRIKPKSA-N 467.570 4.164 0 50 JIAA CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@H]2C1 18155448 YDJPQFWEOMCSRK-OALUTQOASA-N 486.309 4.389 0 50 JIAA COc1ccc(CCNC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccc(C)cc2)cc1OC 19913014 LCXMVNFJUPRXER-JJIBRWJFSA-N 458.558 4.450 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCC5=CCCCC5)CC4)c3CO2)cc1 169758871 ZUYFLBHMWAZUCE-VWLOTQADSA-N 492.620 4.022 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c(C)c1 169775298 HACKCVUDRASABY-XMMPIXPASA-N 476.552 4.401 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CCCCC2 649411 PSPHJQXMHMKZBP-UHFFFAOYSA-N 455.005 4.016 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 714025 JPGIRYRBXIHXRB-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1ccc(C(=O)N[C@@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)cc1 872944 SUUFRVQWZSYOFV-HXUWFJFHSA-N 483.783 4.031 0 50 JIAA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3ccn(Cc4ccccc4C)n3)C2)cc1Cl 1060126 VIDVZSCACLZCDQ-OAQYLSRUSA-N 454.914 4.042 0 50 JIAA CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 1142276 WQEMPFSUIRGDGO-PGRDOPGGSA-N 465.623 4.395 0 50 JIAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 1164064 DWTJRHDDSJYJJA-MRXNPFEDSA-N 491.824 4.133 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(C)(=O)=O 2085318 SKWOVCOJALKOIB-UHFFFAOYSA-N 491.462 4.208 0 50 JIAA COc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1 8871665 CJJNGCVEGIJBGG-UHFFFAOYSA-N 460.559 4.418 0 50 JIAA O=C(c1ccccc1)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1 9892245 XNHKTIUWVWOSAJ-XMMPIXPASA-N 473.960 4.025 0 50 JIAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H](c2ccccc2F)C1 11972581 ZCIAMVOVFXMCRT-CLYVBNDRSA-N 466.528 4.310 0 50 JIAA COc1ccc2cc(CN(CCN(C)C)C(=O)Cn3ccc(C)n3)c(-c3cccs3)nc2c1 12039218 IHGSLBZHATULFI-UHFFFAOYSA-N 463.607 4.067 0 50 JIAA COc1cc(OC)c(OC)cc1CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 12283437 JYXLVTDUTZOKDN-NDEPHWFRSA-N 479.573 4.394 0 50 JIAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccc(F)cc1)CC2 14530468 MJYAVIQNENBYBD-UHFFFAOYSA-N 466.601 4.498 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12 239433549 XYZBWZHTRKBXFK-DXXZMKCOSA-N 478.570 4.253 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc21 263587664 JSBCFHJPELVPOY-FQEVSTJZSA-N 456.631 4.040 0 50 JIAA CC(C)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)c1nc2ccccc2n1C(C)C 334161460 CHIDSYAHZHNHSA-XODARUQUSA-N 457.644 4.156 0 50 JIAA O=C(c1ccsc1)N1CCN(C(=O)C2(c3ccc(Br)c(Cl)c3)CC2)CC1 1857780564 RPLKRTQSPKFXAZ-UHFFFAOYSA-N 453.789 4.180 0 50 JIAA NC(=O)c1c(N[C@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 731994 PFOCISYMKJQBBA-SFHVURJKSA-N 476.813 4.029 0 50 JIAA CCOc1cc(C(=O)NC(=S)Nc2ccc(Br)cn2)cc(OCC)c1OCC 980485 OTCSPDNHUBDASC-UHFFFAOYSA-N 468.373 4.167 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1C 1078163 YEYZHZVGXGWJIA-AWEZNQCLSA-N 457.379 4.350 0 50 JIAA COC(=O)CSc1ccc([C@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 2873004 HPMHPBZTVQTUTF-INIZCTEOSA-N 468.811 4.342 0 50 JIAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@H](O)Cn2cc(C=O)c3ccccc32)cc1 2882279 LAXYSGQVNPDVOS-HSZRJFAPSA-N 462.571 4.014 0 50 JIAA CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 2898282 ADUNPMUQVFUEGX-UHFFFAOYSA-N 460.581 4.333 0 50 JIAA Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c(C)c1 9329294 FWSPQAFPUCZDKO-HSZRJFAPSA-N 485.584 4.299 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1c(F)cccc1Cl)C2 11790561 PVKFFKZURDCSFB-UHFFFAOYSA-N 481.911 4.040 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 11910333 ACGSVGLTOUCARZ-DEOSSOPVSA-N 495.023 4.398 0 50 JIAA Cc1c(C(=O)NCC2(N3CCCCC3)CCCC2)cnn1-c1nccc(-c2ccccc2F)n1 12026704 KZUXBIYCWVVVHL-UHFFFAOYSA-N 462.573 4.305 0 50 JIAA COc1ccc(N2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCCCCC5)C4)c3C2=O)cc1OC 12151854 ATFHSTOLEAZUGQ-IBGZPJMESA-N 491.588 4.123 0 50 JIAA Cc1cc(=O)c(C(=O)N(C)C[C@H](O)c2ccccc2)c(CC2CCCC2)n1Cc1cccnc1 14993776 QMTBTJFZNNQSRY-SANMLTNESA-N 459.590 4.138 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)c1cc(C)cc(C)c1)C2 15006184 XQLSYYFZMHEYLC-UHFFFAOYSA-N 498.626 4.459 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16248357 CICURYNOTMDUKI-UHFFFAOYSA-N 496.629 4.330 0 50 JIAA COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1I 16424873 SEKKYMPGDBNSHO-UHFFFAOYSA-N 458.104 4.407 0 50 JIAA COc1ccc(-c2ccc(C(=O)N3CCC([C@@]4(CCc5ccccc5)NC(=O)NC4=O)CC3)o2)cc1 19112129 OIUXUUXZYPASFU-MUUNZHRXSA-N 487.556 4.018 0 50 JIAA COc1ccccc1[C@H]1CN(CCNC(=O)CCc2scnc2C)Cc2ccccc2O1 19739605 QOIIHACOYAGAIS-HSZRJFAPSA-N 451.592 4.145 0 50 JIAA CN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1cc2ccccc2s1 20325085 SVYFVBGQJPQBQS-SANMLTNESA-N 493.673 4.235 0 50 JIAA O=C(CS[C@H]1CC(=O)N(c2cccc(Br)c2)C1=O)Nc1ccc(Cl)cc1 100033984 ZEHQYNBRIKUHBL-HNNXBMFYSA-N 453.745 4.106 0 50 JIAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(Br)cc1 100918269 LQOBPOHJSCCTMD-PBFVBANWSA-N 452.304 4.022 0 50 JIAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CC[C@@H](c5ccccc5)C[C@H]43)C2=O)cc1 248154894 YNACSKIDWWWLQS-AZVHLAMKSA-N 499.542 4.412 0 50 JIAA COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2c1OCO2 263586205 RGHPBJQFCYBSPW-MRXNPFEDSA-N 452.846 4.455 0 50 JIAA biogenic O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC=C(c2c[nH]c3ncccc23)CC1 410262771 VBYGVMBFSADUEI-UHFFFAOYSA-N 470.499 4.444 0 50 JIAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 729175304 SLMGJPCZRRWSQK-HNNXBMFYSA-N 479.533 4.103 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 2860535 MNHTWJAHRRZMEO-INIZCTEOSA-N 492.630 4.469 0 50 JIAA O=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F 3023626 XMCUNHOGNQFGIS-UHFFFAOYSA-N 480.876 4.078 0 50 JIAA CCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc(Cl)ccc2C(=O)OC)CC1 8674060 DFRYLCMWNYBPSU-UHFFFAOYSA-N 473.957 4.374 0 50 JIAA O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 13326658 LITOAFLJHZNYMN-KGLIPLIRSA-N 469.390 4.384 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)CSC)cnc2n1C[C@H]1CCCO1 14744594 AVWADXYNQQCACK-VQIMIIECSA-N 482.606 4.418 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)NCC2(c3ccccc3)CCCCC2)(c2ccccc2)C1=O 14888148 AYNNBXQWKNJRRZ-LJAQVGFWSA-N 476.617 4.128 0 50 JIAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 14992533 JANZRDHJPKQJLW-UHFFFAOYSA-N 492.664 4.276 0 50 JIAA Cc1cccc(N2CCN(C(=O)CCCC(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c1C 20417704 YKOMUYYQWBRKBB-UHFFFAOYSA-N 476.665 4.088 0 50 JIAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2C[C@H]3CC[C@H]2C3)c1 102112019 HMTUKVKWTCLQSL-GMAHTHKFSA-N 489.616 4.150 0 50 JIAA CCn1c(SCC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 252430633 BJMOYXGMSRESBW-DOXZYTNZSA-N 487.935 4.174 0 50 JIAA O=C(c1ccc(N2CCC(C(F)(F)F)CC2)nc1)N1CCN(c2ccc(Cl)cc2)CC1 263640013 SUZNRDFVCFZPHG-UHFFFAOYSA-N 452.908 4.476 0 50 JIAA NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Sc2ccc3ccccc3n2)c2ccccc2)cc1 334162671 DVESMFWMAREWTO-QHCPKHFHSA-N 463.584 4.032 0 50 JIAA O=C(Nc1ccc(CCN2CCSCC2)cc1)N1CCc2c(ncn2-c2ccc(F)cc2)C1 2325763462 VCOGBDNDYYFJFX-UHFFFAOYSA-N 465.598 4.193 0 50 JIAA O=C(NCc1ccccc1CN1CCC[C@H]1CO)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325850458 ZLZTUIRFQSOUEW-QHCPKHFHSA-N 493.995 4.266 0 50 JIAA C[C@@H](NC(=O)COC(=O)c1cc(-c2ccccc2F)[nH]n1)c1ccc(OC(F)(F)F)cc1 2325853149 FPCPRMFMLPNUGH-GFCCVEGCSA-N 451.376 4.149 0 50 JIAA CC(C)[C@H]1CCc2c(sc3ncnc(NC[C@@](C)(O)Cn4cc(Br)cn4)c23)C1 2325862249 NVROOYCTVCZANM-RNODOKPDSA-N 464.433 4.274 0 50 JIAA O=C(O)c1ccc(Br)c(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c1 797211 JKALULYCDQKCJC-UHFFFAOYSA-N 475.320 4.200 0 50 JIAA CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 1114068 PSINRNCYDAZFMK-IBGZPJMESA-N 475.977 4.466 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc1I 1128612 RTVYINJEJXMANM-UHFFFAOYSA-N 460.724 4.388 0 50 JIAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4nc5c6cnn(C)c6ncn5n4)cc3N2)cc1C 2802752 LWWOGJVSBRHTJH-WBVHZDCISA-N 467.459 4.152 0 50 JIAA COc1ccc(OCCSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 2873561 RXZCJLAUDUJSMW-UHFFFAOYSA-N 467.378 4.483 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)C2CCCCC2)cc1Cl 2879087 NPWCZPFSQUXHCC-UHFFFAOYSA-N 477.026 4.257 0 50 JIAA CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)C1 11786612 IZWJTQAQQAVBDY-SFHVURJKSA-N 479.606 4.300 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c1=O 12152076 GEMUIPQFWGLZKA-NRFANRHFSA-N 478.515 4.312 0 50 JIAA COc1cc(CN2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)ccc1O 12190979 WOIXGHLGEDAARM-NDEPHWFRSA-N 495.595 4.228 0 50 JIAA CC[C@@]1(C2CCN(Cc3cccc(F)c3F)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12455347 IZKGNIVQNGTHTR-SANMLTNESA-N 471.548 4.129 0 50 JIAA COc1cc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCN(C)C4)n3)s2)cc(OC)c1OC 12456759 PYSSBBIKQDGGIE-KRWDZBQOSA-N 471.627 4.295 0 50 JIAA CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)NCc1ccc(Cl)cc1 20214165 HYVHQISPIATDOA-UHFFFAOYSA-N 490.914 4.480 0 50 JIAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)[C@@H](c2cccnc2)N2CCCC2)CC3)cc1 55576315 PQRBUIOZBVLYPK-DHIUTWEWSA-N 464.635 4.208 0 50 JIAA COC(=O)CN[C@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(OC)c(OC)cc1OC 241930317 UHQDCYUMHQTXSJ-RUZDIDTESA-N 498.963 4.470 0 50 JIAA Cc1nc2cc(NC(=O)C[C@H]3NC(=O)c4ccccc4N=C3O)ccc2n1CCc1ccccc1 252548730 QIFYDSCLMUTDTC-HSZRJFAPSA-N 467.529 4.316 0 50 JIAA CC1(C)CC[C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c2ccccc21 302992344 MRGSFXXGNLZXSB-NRFANRHFSA-N 490.585 4.200 0 50 JIAA Cc1nnc(N(Cc2cccs2)C[C@@H]2CCCO2)n1Cc1cccnc1OCC(F)(F)F 1751889554 NQKZYJJTEJRVAW-KRWDZBQOSA-N 467.517 4.218 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)CCSCC2)o1 1776111241 HZGJTXXOYHAUPS-IBGZPJMESA-N 452.576 4.484 0 50 JIAA COc1ccc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)sc2c1 1875253321 RZJWIAZGKLCGNX-OAHLLOKOSA-N 485.509 4.116 0 50 JIAA O=C(NCc1cc2c(cn1)OCO2)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302602 YDYJJCZQKFIWFL-HSZRJFAPSA-N 477.392 4.315 0 50 JIAA Cc1c(NC(=O)N2CC[C@@H](S(=O)(=O)Cc3ccccc3)C2)cnn1-c1ccc(Cl)cc1 2325829409 JGZFOZWRTAYUJK-HXUWFJFHSA-N 458.971 4.055 0 50 JIAA COc1cc(C(C)(C)NS(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)ccc1Br 2325877670 WZDVDMUFUONRII-UHFFFAOYSA-N 462.749 4.023 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)n1 677028 UXOOJQPCUURPDS-UHFFFAOYSA-N 454.552 4.035 0 50 JIAA CC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 724322 DKJQPLHBGXDVBR-UHFFFAOYSA-N 473.723 4.030 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 836751 GRLPTCUOQVXKKD-QGZVFWFLSA-N 473.813 4.366 0 50 JIAA O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1 1141408 VKIAPVVDYCNGNM-UHFFFAOYSA-N 492.338 4.125 0 50 JIAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1 2994251 SJLNCAWMTCSGPG-UHFFFAOYSA-N 491.573 4.272 0 50 JIAA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559863 VEECMSPDIPAHAX-HNNXBMFYSA-N 450.329 4.321 0 50 JIAA COC(=O)c1cc(CNC(=O)C2CCCCC2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11912313 LWFZQAPACFENRP-UHFFFAOYSA-N 464.971 4.124 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1ccsc1)C2 12452813 LFOMLYZTRCAXRS-UHFFFAOYSA-N 451.617 4.231 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1F)C[C@H](NC1Cc2ccccc2C1)CC3 14969902 NGENFABPHCGCMU-HXUWFJFHSA-N 459.590 4.454 0 50 JIAA CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N1C(=O)OC(C)(C)C 43763525 WRSQHQPXHPGOBV-OALUTQOASA-N 489.569 4.128 0 50 JIAA O=C(Nc1nc2ccc(Br)cc2s1)c1c(O)c2cccc3c2n(c1=O)CCC3 100662876 RKKGCOVHZUCHKW-UHFFFAOYSA-N 456.321 4.278 0 50 JIAA C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 245256838 UCDVLCYULQWNDH-UFYCRDLUSA-N 453.608 4.000 0 50 JIAA NC(=O)C[C@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(CN2CCCCC2)cc(=O)c1O 253415063 ZMOHONIJDRTLQN-MRXNPFEDSA-N 479.558 4.208 0 50 JIAA biogenic CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C 257372948 KNOFWHBRXRNINE-SQBPNMRVSA-N 484.593 4.134 0 50 JIAA COc1ccccc1-c1nc(COC(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)cs1 726203134 UTHVBEMTYZCTBN-QGZVFWFLSA-N 476.558 4.291 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC 881739 KVQVEZQDNHMQJV-UHFFFAOYSA-N 465.531 4.092 0 50 JIAA in-vitro O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(Cl)c1 1154671 XWCUMXKSVTZFIC-UHFFFAOYSA-N 476.913 4.084 0 50 JIAA CC(=O)c1cc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)cs1 15000361 REOKVMZHCHZWCL-AREMUKBSSA-N 496.633 4.125 0 50 JIAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C 19892127 RCODOHJXYRWRMC-VJBMBRPKSA-N 454.567 4.212 0 50 JIAA CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 239434048 YXOUAPPFIXFULU-MAKNZWJESA-N 484.552 4.453 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1nccn1-c1cccc(C)c1)CC2 299784997 JAHDPVYCIMGHIK-SXOMAYOGSA-N 490.673 4.263 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 1173957 XHRPXEOAISTIOF-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA Cc1c(Nc2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 1186541 UZYRGDPOIIWPQF-UHFFFAOYSA-N 491.599 4.498 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1 2351336 ROGSUQJZNOJWSX-UHFFFAOYSA-N 459.531 4.237 0 50 JIAA CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2I)cc1 2900145 YLIJBQSWPLULCB-UHFFFAOYSA-N 474.320 4.441 0 50 JIAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1 3258845 YFCSNBNGSQEPRC-QDUHJBTASA-N 482.627 4.039 0 50 JIAA Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2 11787720 CVELWVYIJXUBAQ-QGZVFWFLSA-N 473.499 4.034 0 50 JIAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2C2CC2)cc1 16319889 QGBZIFYQUPYVCQ-JOCHJYFZSA-N 495.601 4.145 0 50 JIAA Cc1cc(=O)c(C(=O)N(C)Cc2ccsc2)c(CC2CCCC2)n1CCCN1CCCC1=O 20271031 IBCCXCODFANXTL-UHFFFAOYSA-N 469.651 4.236 0 50 JIAA Cc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccccc2Cl)c1 64093607 ZBMZBDJCQINKBC-BVAGGSTKSA-N 487.007 4.434 0 50 JIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239235928 WZQVHIKDPLXDME-DYPMFXIOSA-N 462.549 4.443 0 50 JIAA C[C@]1(c2cccc(CNC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)c2)NC(=O)NC1=O 1318181551 UCEFJSDGZSURKM-NZWFKXONSA-N 492.535 4.299 0 50 JIAA O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775942391 HPYGOXDGUSADHA-UHFFFAOYSA-N 490.991 4.039 0 50 JIAA Brc1ccc(-n2cc(-c3nc(Cn4cccn4)nn3Cc3cccs3)cn2)cc1 1875348731 AFLOZPSKSLADLG-UHFFFAOYSA-N 466.368 4.248 0 50 JIAA Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 1078106 AAIFTYZQORXNOX-UHFFFAOYSA-N 477.571 4.260 0 50 JIAA COC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192079 YPXCBQIVYREUMA-KRWDZBQOSA-N 482.789 4.137 0 50 JIAA Cc1noc(C)c1S(=O)(=O)N1CCC(c2ncncc2-c2cccc(C(F)(F)F)c2)CC1 12129984 IECXJDHGCDBOHT-UHFFFAOYSA-N 466.485 4.336 0 50 JIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1 12855185 VLAKDOBVZMKRGG-UHFFFAOYSA-N 470.982 4.272 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCCC(C)C)cc12 14542032 XKLFEQMKJIJJDF-UHFFFAOYSA-N 466.582 4.499 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC3CCC3)cnc21 14745001 YTDCSXVDCYMJIR-UHFFFAOYSA-N 450.539 4.005 0 50 JIAA Cn1c2c(cc(-c3ccccc3Cl)c1=O)CN(C(=O)c1cccc(N3CCCC3=O)c1)CC2 14748001 LTZKHQPVCVSLRY-UHFFFAOYSA-N 461.949 4.031 0 50 JIAA COc1ccc([C@]2(CC(=O)N3CCC(Sc4ccc(F)cc4)CC3)CC(=O)N(C3CC3)C2=O)cc1 14882376 DDRORZBHEJWORH-MHZLTWQESA-N 496.604 4.167 0 50 JIAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(CCc5ccccc5OC)c(=O)c34)C2)c1 14990499 LEYQRWCBPZDVAD-FQEVSTJZSA-N 475.614 4.365 0 50 JIAA Cc1nnsc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 15003319 DHKQXSDKQIWDOV-HXUWFJFHSA-N 454.621 4.144 0 50 JIAA CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccc(Br)c1 15768725 ZNJMICUNIAFMFS-UHFFFAOYSA-N 487.419 4.444 0 50 JIAA COc1ccc(Cl)cc1C(=O)N1C[C@@H](C)N(C(=O)c2cc(Cl)ccc2OC)C[C@@H]1C 17835618 UNKUVBAFSHOIDR-OKILXGFUSA-N 451.350 4.386 0 50 JIAA CCOC(=O)c1c(N2C(=O)C[C@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CC[C@@H](C)C2 19880952 GWYPMFWMYKKZKK-PXAZEXFGSA-N 473.572 4.172 0 50 JIAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 226881092 DUSXTIOBMSQWOZ-ISJGIBHGSA-N 476.504 4.280 0 50 JIAA CCOC(=O)C1=NO[C@@]2(C(C)=O)[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257355488 AXLCQADHHYRVGY-UNKYUNCFSA-N 471.594 4.384 0 50 JIAA COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)ccc1O 263586538 VLLNOIVROQCLIW-OAHLLOKOSA-N 490.464 4.338 0 50 JIAA biogenic CC(=O)n1cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c(-c2ccccc2)n1 824637 NGDMFKUYJDCRJA-WQRHYEAKSA-N 483.265 4.159 0 50 JIAA O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CCN(c2ccccn2)CC1 1073817 SFFNMNWGTSXGKQ-UHFFFAOYSA-N 474.362 4.417 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 1132448 BLUZKYMBFVQDCH-JOCHJYFZSA-N 481.622 4.380 0 50 JIAA Cc1ccccc1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11785570 ZNCHNVGWKFPXKM-MUUNZHRXSA-N 486.547 4.029 0 50 JIAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)C(=O)c1ccccc1 11785741 QMNSYIAFTCGFLE-UHFFFAOYSA-N 468.513 4.115 0 50 JIAA CC(=O)Nc1cc(CNCc2cccc(Oc3ccccc3)c2)cc(C(=O)N2CCN(C)CC2)c1 11880711 YVXUMADISHITIB-UHFFFAOYSA-N 472.589 4.115 0 50 JIAA Cc1n[nH]c(C)c1CCN(C)C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 11973044 LXBPLIOFBHOFFN-UHFFFAOYSA-N 463.601 4.239 0 50 JIAA Cc1c(CCNC(=O)Cn2cc(NC(=O)c3ccco3)cn2)c2ccccc2n1-c1ccccc1 12149933 BQQAFIGRUJDFIT-UHFFFAOYSA-N 467.529 4.340 0 50 JIAA Cc1[nH]c2c(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4cnn(C)c4)c3)cccc2c1C 12453443 CPLZKLPTKOSCSE-SFHVURJKSA-N 459.594 4.348 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2OC)cc1 16214215 SPVKUJOLMKDBTE-UHFFFAOYSA-N 492.663 4.081 0 50 JIAA COC(=O)c1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)c1 19836612 NUMZHCKVXIOFKT-HHHXNRCGSA-N 488.632 4.111 0 50 JIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C)c1 20344489 NLUWHLJSSOFJJY-UHFFFAOYSA-N 470.616 4.160 0 50 JIAA O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)c1cccnc1 55131727 FZOQKGYXEMQJRW-UHFFFAOYSA-N 464.997 4.256 0 50 JIAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100398508 LETDXSFPDQQEST-QDGJQWLKSA-N 483.351 4.349 0 50 JIAA Cc1c(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)sc2ncnc(N(C)CCc3ccccn3)c12 104437638 CBPFNMZGGUGMFX-QWFCFKBJSA-N 459.619 4.406 0 50 JIAA C[C@H](NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1)c1cccc(C(F)(F)F)c1 1875350474 OUQCELOLFWXCKD-ZDUSSCGKSA-N 453.424 4.005 0 50 JIAA CCOC(=O)c1ccc(N2CCCN([C@H](C)C(=O)Nc3c(C)cccc3C(C)C)CC2)nc1 2325701027 KUKGEHOFHISDTN-HXUWFJFHSA-N 452.599 4.229 0 50 JIAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCc3nc(-c4ccccn4)no3)c2C(N)=O)C1 2325823223 KSUMMDGACCQDEU-CYBMUJFWSA-N 453.568 4.014 0 50 JIAA O=C(CCCN1CCN(c2ccccc2)CC1)Nc1cccc(Oc2ccc(-c3nn[nH]n3)cc2)c1 2325824934 WJZAMBHOVSDZNX-UHFFFAOYSA-N 483.576 4.200 0 50 JIAA CN(C(=O)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1)[C@@H](CO)c1ccccc1 2325861875 BBMBHENCLFCOBQ-SANMLTNESA-N 451.530 4.280 0 50 JIAA CCOC(=O)c1cc2cc(S(=O)(=O)N[C@H](c3nc(C)cs3)C(F)(F)F)ccc2s1 2325876956 FUDUFCOWPNRXNP-CQSZACIVSA-N 464.512 4.425 0 50 JIAA Cc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1027536 SSUGHSKKHASORC-UHFFFAOYSA-N 473.392 4.269 0 50 JIAA CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 1142279 WQEMPFSUIRGDGO-GCJKJVERSA-N 465.623 4.395 0 50 JIAA O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC1c2ccccc2Oc2ccccc21 2386605 LHCASNYXSAWPNX-FQEVSTJZSA-N 460.486 4.158 0 50 JIAA biogenic,in-vitro COC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 2858584 AHPKNDZWPUTLLW-SFHVURJKSA-N 466.559 4.084 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(Cc1cnn(-c3ccccc3)c1)CC2 11787962 ZJBAIAPEGOGKCR-MHZLTWQESA-N 484.644 4.339 0 50 JIAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 14975307 FVYHFFXUYOVFSV-IBGZPJMESA-N 454.412 4.228 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(C/C=C/c4ccccc4)CC3)c2C1=O 14997774 ZVFVSQYOOHUUNV-AIADIJKESA-N 458.587 4.336 0 50 JIAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(CCCn5nc(C)cc5C)c(=O)c34)C2)c1 20781687 BYUFRRVQLYQHNA-HXUWFJFHSA-N 477.634 4.017 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 101203688 HLCQIQBDLSTGGY-MFRYECHYSA-N 487.314 4.180 0 50 JIAA O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1 1875254623 CHIFGAJTIMBWRX-SFHVURJKSA-N 492.535 4.459 0 50 JIAA O=C(N[C@@H](c1cccc(Cl)c1)C(F)F)N1CCn2c(Cc3cccc(F)c3F)nnc2C1 1875337079 SGBUJAQHSVVABD-IBGZPJMESA-N 467.854 4.332 0 50 JIAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)cc1 628644 AXVFGQJMJVSKTR-UHFFFAOYSA-N 476.576 4.086 0 50 JIAA COc1ccccc1CNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1174566 CPCOHHAKFXXWFT-UHFFFAOYSA-N 452.576 4.330 0 50 JIAA COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 1174611 NVELDAWMNKUZRK-UHFFFAOYSA-N 467.938 4.218 0 50 JIAA Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO 1293634 ZLEQDWKNXLQUJB-UHFFFAOYSA-N 478.574 4.104 0 50 JIAA CCC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)CC)cc1OCCOCCO2 4577244 OHINNIRUJVCHMP-UHFFFAOYSA-N 472.534 4.134 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCCC2)cc1 8603397 LJDMEBGCPQFSCG-JOCHJYFZSA-N 451.523 4.203 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@H]3OCCc4ccccc43)c21 12219052 IZCLLGMIQTZVCY-RUZDIDTESA-N 490.604 4.245 0 50 JIAA COC(=O)c1sc2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)ccc2c1NC(=O)c1ccoc1 14999856 HCQOMLSHHANSNM-UHFFFAOYSA-N 493.589 4.443 0 50 JIAA CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3csc(C)c3CC)n2CC)n1 20191698 BBFQXYRFEKROFZ-UHFFFAOYSA-N 479.653 4.190 0 50 JIAA COc1ccccc1-n1c(=O)n(Cc2nc(-c3ccc(OC(C)C)cc3)oc2C)c(=O)c2cccnc21 20343024 MAMFRXGOZGCPGK-UHFFFAOYSA-N 498.539 4.355 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)c3ccc4c(c3)OCO4)cc12 20911732 SCAAIQGULGXVPD-UHFFFAOYSA-N 489.528 4.482 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]54)[C@H]23)c(OC)c1 248179563 CNWBHVZCBOHMBJ-XQDVSMFISA-N 468.509 4.032 0 50 JIAA COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 253410000 MSKHVEPKWGDZGJ-UZTOHYMASA-N 493.512 4.033 0 50 JIAA biogenic Cc1nccn1-c1cc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)c2ccccc2n1 1875255898 CUIDYMPPPKVNIE-DEOSSOPVSA-N 467.573 4.447 0 50 JIAA COc1ccc(Br)cc1-c1ncc(C(=O)N[C@H]2CC[C@H](Oc3cnccn3)CC2)s1 1875333803 MDBCYGPYCFPJJF-SHTZXODSSA-N 489.395 4.491 0 50 JIAA CC[C@H](C)n1cnc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)N2[C@@H](C)CCC[C@H]2C)c1 2325823995 KVRZTHSHQXVALL-YESZJQIVSA-N 478.615 4.075 0 50 JIAA COc1cccc([C@@H](CNC(=O)[C@H](O)c2ccsc2)NC(=O)c2cc3c(C)ccc(F)c3[nH]2)c1 2325877195 MGKIXASTCIJMMT-FYYLOGMGSA-N 481.549 4.006 0 50 JIAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4c(C)nn(C)c4C)c3N2)cc1 884668 PEFBSPJBWGCVFB-UXHICEINSA-N 460.504 4.474 0 50 JIAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCCCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 4142106 ZHTZWVMZNGEMCV-SQJMNOBHSA-N 452.551 4.209 0 50 JIAA CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)n1 8613800 IMKDYMMNRVLOGW-CQSZACIVSA-N 469.032 4.446 0 50 JIAA CC(=O)NCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12244617 RLZGKIBIPNPFFA-OAQYLSRUSA-N 488.034 4.116 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](c3ccccc3C)C2)(c2ccccc2Cl)C1=O 14883156 SDZLBEPKEDPZHL-LYZGTLIUSA-N 497.035 4.478 0 50 JIAA Cc1cc(=O)c(C(=O)N(C)Cc2ccccc2)c(CC2CCCC2)n1CCCN1CCCC1=O 15005679 KDIJYKRLASFXPM-UHFFFAOYSA-N 463.622 4.174 0 50 JIAA CN(C)c1nc2cc(F)ccc2cc1CN(CCCN1CCCC1=O)C(=O)C1CCCCC1 19299763 MGZYPVWFKWKJQC-UHFFFAOYSA-N 454.590 4.361 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5Cl)CC4)c3C2=O)cc1 64157654 PSHNYGAHAROCKI-UHFFFAOYSA-N 475.976 4.467 0 50 JIAA CO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 101136891 QMEUMOLROUFAFX-FFGAWMBCSA-N 490.508 4.054 0 50 JIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 169297196 IMDMMHSHFQTNPS-RWQQGDIJSA-N 457.548 4.414 0 50 JIAA C[C@@H]1C[C@@H](C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)C[C@@H](c2ccccc2)CC3=O)C1 169682696 IJLJBGRTNQEFOG-JFIYKMOQSA-N 468.648 4.324 0 50 JIAA CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12 169700482 STPVGLDMDGOINM-SOTOGQIGSA-N 490.968 4.188 0 50 JIAA CCN1CCN(C[C@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)CC1 245242266 TWVJVHCTCLPIGE-RBJSKKJNSA-N 464.698 4.380 0 50 JIAA Cn1c(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2cccc(Cl)c2)nc2ccccc21 248048874 QKODVOAEZHKRNT-AQKFKSFVSA-N 450.970 4.316 0 50 JIAA Cc1cc(-c2noc([C@@H](C)NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)n2)ccc1F 475242819 PSMDBDQTMNXRMZ-CQSZACIVSA-N 472.480 4.329 0 50 JIAA O=C(Nc1nnc([C@H]2CCCO2)s1)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1 952963334 PAXKTZAODUNMMJ-MRXNPFEDSA-N 458.906 4.411 0 50 JIAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1 1776111915 XINYSRIDTRLPOH-HXUWFJFHSA-N 482.602 4.492 0 50 JIAA COc1cc(-c2nc(-c3cc(OC)c(OC)cc3OC)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1848442818 KIGWDCYNRYHQPX-UHFFFAOYSA-N 480.473 4.118 0 50 JIAA CC(C)n1cnc2cc(C(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)ccc21 1875288341 XLCVOWJGEXDSOR-SFHVURJKSA-N 466.549 4.339 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc(OC)c1OC 881703 DNFRBZWAQUYNFL-UHFFFAOYSA-N 478.530 4.351 0 50 JIAA CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C 1080914 WEZXLPMBADUXLF-UHFFFAOYSA-N 462.575 4.164 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2[C@@H](NCC(=O)O)c2ccccc2)cc1 1516595 ZICHOBXDQPYPPG-QFIPXVFZSA-N 489.391 4.322 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc1 2762512 QJCAGHCAKICASQ-UHFFFAOYSA-N 483.775 4.107 0 50 JIAA CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2880647 YGJIMWGIXDGIGM-UHFFFAOYSA-N 496.593 4.473 0 50 JIAA COc1cccc(CN(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)c1 11789042 JDGCXBOXMDLSQU-GDLZYMKVSA-N 470.569 4.249 0 50 JIAA CCN(Cc1ccncc1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11840914 LRIOLNCZUFDXBH-GDLZYMKVSA-N 467.569 4.347 0 50 JIAA Cc1cc(C)c(NC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)c1 11847484 GWBWNGYPJFGCMG-CVQXOBEKSA-N 450.538 4.443 0 50 JIAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1=O 12246523 DVXRRGRWHVLPQG-UHFFFAOYSA-N 495.583 4.009 0 50 JIAA COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OC 13881062 NRCITKXZUXWTQI-LICLKQGHSA-N 491.363 4.450 0 50 JIAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(CC[C@H](C)c3ccc(C)o3)CC2)C1=O 14751597 RBCZZPOBILFBFR-FQEVSTJZSA-N 453.583 4.027 0 50 JIAA CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 15002221 ARWODBMOMNBJGF-UHFFFAOYSA-N 499.055 4.136 0 50 JIAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NC[C@@H]2C[C@H]4C=C[C@H]2C42CC2)C3)c1 107017317 XEZDIYUUGKOMGV-INDMIFKZSA-N 461.587 4.167 0 50 JIAA COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217815600 JNYXCZNZLJWEGR-LJQANCHMSA-N 480.561 4.110 0 50 JIAA biogenic CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@H]3CC[C@@H](c4ccccc4F)C3)cn2)CC1 1875327127 RPHVMLNHYLDNJP-MSOLQXFVSA-N 484.576 4.131 0 50 JIAA COc1cccc(Cl)c1C(=O)NCc1ccc(CNC(=O)c2cc(C(F)F)ncn2)cc1F 1875333205 IJDWQUWBOOSGGK-UHFFFAOYSA-N 478.858 4.075 0 50 JIAA COc1ccc(C2(C(=O)N3CCCCNC(=O)C[C@@H](c4ccccc4)NCCC3)CCCC2)cc1 2356161066 DXMUTIASFXPNIV-SANMLTNESA-N 477.649 4.357 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 652939 QRHMCPYAMWHKCK-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COC(=O)c1ccccc1N[C@@H](NC(=O)COc1ccc(Cl)cc1)C(Cl)(Cl)Cl 731944 PLADGCUEWYQXIO-KRWDZBQOSA-N 466.148 4.430 0 50 JIAA COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc(OC)c1 1132417 UHYAZBSPYXAYGR-UHFFFAOYSA-N 461.547 4.386 0 50 JIAA CCN1C(=O)/C(=C\c2cnn(CC)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 2784770 SMANPDNVFQNMGP-FRKPEAEDSA-N 452.367 4.141 0 50 JIAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 2954069 YTOIXMYKVLPCJD-LDADJPATSA-N 455.264 4.150 0 50 JIAA Cc1n[nH]c(O)c1[C@H](c1ccc(OC(=O)c2ccccc2Br)cc1)c1c(O)n[nH]c1C 9109358 VTSGKUDQUGVPEP-UHFFFAOYSA-N 483.322 4.323 0 50 JIAA COc1cc([C@@H]2CC(=O)NC(C)=C2C(=O)OCC2CCCCC2)c(OC)cc1Br 9560015 REMOFPJCEBYPEL-INIZCTEOSA-N 466.372 4.467 0 50 JIAA CCCCN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1 12246784 NFGSJMVKDSGJBU-NRFANRHFSA-N 459.590 4.490 0 50 JIAA O=C(NCc1cccnc1)c1cc(NCc2ccoc2)cc(S(=O)(=O)Nc2ccccc2)c1 14743971 DKNGQCXFDWAOEB-UHFFFAOYSA-N 462.531 4.018 0 50 JIAA O=C(c1ccc(N2CCC(NC[C@H]3COc4ccccc4O3)CC2)cc1)N1CCc2ccccc2C1 15005054 NJTAWHRXJNKXNT-MHZLTWQESA-N 483.612 4.284 0 50 JIAA COc1ccccc1[C@@H]1CN(CC(=O)N2CCC(Oc3cccnc3)CC2)Cc2ccccc2O1 15007505 BNWDUANLWOTJDQ-MHZLTWQESA-N 473.573 4.096 0 50 JIAA Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 16192678 MZBZVUVPEJEFIE-UHFFFAOYSA-N 455.971 4.102 0 50 JIAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19791229 GVPZSOVLNYHEEU-ICSRJNTNSA-N 459.472 4.094 0 50 JIAA Cc1nonc1CN(C)[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 19939747 KSEMGDOMUZLPFR-MRXNPFEDSA-N 489.523 4.206 0 50 JIAA COc1ccccc1OCCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 22364141 XJJQELXVAZGHBK-ULJHMMPZSA-N 458.539 4.313 0 50 JIAA CCOc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471188 NNBXWTBOKXNDGE-GSTLAZBSSA-N 486.568 4.403 0 50 JIAA COC(=O)C[C@H](c1ccccc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263585186 GAUWFPKJEUJOAU-WXTAPIANSA-N 463.486 4.024 0 50 JIAA biogenic CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 299764113 SQWBIKCQZDJSLB-HOCLYGCPSA-N 482.631 4.237 0 50 JIAA COC(=O)Nc1cc(NC(=O)c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2O)ccc1F 1875309056 OPHGVHAVLSZJGV-UHFFFAOYSA-N 483.452 4.231 0 50 JIAA C[C@H](Oc1ccc(F)cc1)C(=O)NCC1(NC(=O)CCc2cscc2Br)CCC1 2325828942 WHPTWLVPHLXFFI-AWEZNQCLSA-N 483.403 4.205 0 50 JIAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)ncn1 945495 UQVMXHOHQRIUCG-UHFFFAOYSA-N 460.515 4.205 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 6243319 WMTDJYSXCDFVBE-GOOXQAOHSA-N 469.541 4.013 0 50 JIAA Nc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)sc2nc3c(cc12)CCCC3 6348545 LCMXDUFXQVXWKO-UHFFFAOYSA-N 485.616 4.267 0 50 JIAA CSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2nn(C)c(=O)c4ccccc24)O3)cc1 11869202 FDAOZDUMIJVVSI-LJQANCHMSA-N 457.555 4.056 0 50 JIAA COc1ccc(C(=O)N(Cc2ccc(O[C@H]3CCOC3)cc2)C2CCCC2)c(OC)c1OC 12039531 JOEIWEHYVGZXID-NRFANRHFSA-N 455.551 4.465 0 50 JIAA COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 12468296 NTVPFERNTYUASD-QFIPXVFZSA-N 491.931 4.493 0 50 JIAA Cc1ccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c(C)c1 14539559 BODDSHUKKZJXNY-UHFFFAOYSA-N 493.611 4.266 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCC(C)C)cnc2n1CCCc1ccccc1 14740848 RKFAKICJFHMXGR-HXUWFJFHSA-N 478.593 4.499 0 50 JIAA COc1ccc(CN2C(=O)N(C)C3(CCN(C/C(Cl)=C/c4ccccc4)CC3)C2=O)cc1 14741845 KCSVVOXLFSVTDT-PGMHBOJBSA-N 453.970 4.204 0 50 JIAA O=C(c1n[nH]c(=O)c2ccccc12)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21 14959158 SHTKIZGIDYYDRA-GCJKJVERSA-N 458.587 4.265 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 16713558 SROJDHAIZZXPCF-YJADQXIJSA-N 490.581 4.179 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)c(C)c1 19929669 HTSUSTPFUPDNFC-UHFFFAOYSA-N 479.602 4.189 0 50 JIAA CSCC[C@H](NC(=O)[C@H](C)c1ccc(C[C@H]2CCCC2=O)cc1)c1nnc2ccccn12 223242081 MPYBXZNJEAIJIR-UIFIKXQLSA-N 450.608 4.355 0 50 JIAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C 229967479 JUJAPQYUNVFBIH-PWRODBHTSA-N 462.527 4.203 0 50 JIAA COCCn1cc(CC(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc21 1775972312 XBRWVUKPKMSZEV-JKIUYZKVSA-N 459.590 4.161 0 50 JIAA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(C(F)(F)F)cc(=O)oc12 1848442565 ASIAZIRNBXLIRT-MRXNPFEDSA-N 499.441 4.474 0 50 JIAA CC(C)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(I)cc2O)CC1 1875343580 NVMTVRIHPFGLDJ-FQEVSTJZSA-N 464.347 4.152 0 50 JIAA O=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)NCc1ccco1 759063 IDXZKUVAWWJMHL-UHFFFAOYSA-N 470.348 4.150 0 50 JIAA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCCC2 997698 UPQRYALEHKYIMS-UHFFFAOYSA-N 479.322 4.041 0 50 JIAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC 1120064 ZRIZCPNVHPIAJJ-UHFFFAOYSA-N 464.356 4.303 0 50 JIAA COC(=O)[C@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccccc1)C(F)(F)F 8846666 KNPBQBVYSPGTJH-MRXNPFEDSA-N 451.323 4.250 0 50 JIAA Cc1ccc(C)c(CNc2cc(C(=O)N3CCc4ccccc4C3)cc(S(=O)(=O)N(C)C)c2)c1 14530524 CPZONATYNXFKEI-UHFFFAOYSA-N 477.630 4.364 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc(F)cc3)CC2)N1CCc1ccccc1 14742247 XOTQDDMJDNDUDU-UHFFFAOYSA-N 472.564 4.262 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)s2)CCO3)C1 14955380 AMVOWMNDMFYAKE-QFIPXVFZSA-N 498.693 4.182 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(Cc1cccn1-c1ccccn1)CC2 15071007 ITEYUVSKOSKFKH-SANMLTNESA-N 484.644 4.339 0 50 JIAA C[C@@H](Cc1ccccc1F)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 15074897 FMEXBNWECBLKEB-KRWDZBQOSA-N 450.514 4.271 0 50 JIAA CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 135766908 WFVXIJBRKAUYAT-JPQYZLCSSA-N 464.568 4.296 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1F 169758845 OOMARWCERQXDPK-HSZRJFAPSA-N 480.515 4.232 0 50 JIAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)c3CO2)cc1 169758935 UZSQCGJVBLVZQF-NLFFAJNJSA-N 472.589 4.193 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1C 169759046 KOGUMJLFUJPDLL-DEOSSOPVSA-N 458.562 4.262 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)CCc3nc4cc(Cl)ccc4[nH]3)CCC(=O)N2)c(F)c1 299766414 DAJIGNOQQIATGJ-RUZDIDTESA-N 486.975 4.037 0 50 JIAA COc1ccc(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1OC(F)F 1875288074 MPWQXZVXOIUDRJ-AWEZNQCLSA-N 495.490 4.410 0 50 JIAA O=C(O)c1ccccc1-n1cc(CC[C@@H]2CCCN2C(=O)[C@H]2CC[C@H](C(F)(F)F)CC2)nn1 1875355753 PDUYJQXMXYUEMY-BQFCYCMXSA-N 464.488 4.258 0 50 JIAA CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 955759 DNCZUUJMPFAZIO-UHFFFAOYSA-N 477.546 4.363 0 50 JIAA CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 1132467 QZFKBXVKZQJJPS-UHFFFAOYSA-N 455.363 4.235 0 50 JIAA O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1142296 DDTNKDZWHNGNNT-UHFFFAOYSA-N 450.185 4.267 0 50 JIAA COc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)c1 1171029 HWJDYIJCRLQASY-QGZVFWFLSA-N 492.812 4.125 0 50 JIAA Cc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1C 2814928 QLXMTTRBNVOGIK-UHFFFAOYSA-N 475.463 4.426 0 50 JIAA O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 11782526 SCEPKSPWIYWNKH-NRFANRHFSA-N 476.499 4.018 0 50 JIAA COc1cccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4cccc(C)c4)C3)CCC(=O)N2)c1 11841933 JLFVCNOBGFDYTA-QDPGVEIFSA-N 464.606 4.293 0 50 JIAA O=C1C[C@@H](C(=O)NCCc2ccccc2F)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 11870204 SGUHWBMDNWQWMJ-ZDUSSCGKSA-N 489.931 4.431 0 50 JIAA CN(Cc1cscn1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 11971757 HUDFBCJKDJKGMI-UHFFFAOYSA-N 456.575 4.424 0 50 JIAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)Cc1ccsc1)CC2 12158430 NTUIRQMRIOHXKA-SXOMAYOGSA-N 490.625 4.116 0 50 JIAA COc1ccc(CCNC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC 12845662 YKRBKHVURJLQMD-DNVCBOLYSA-N 464.444 4.126 0 50 JIAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(-c3ccco3)cc1)CC2 14741971 AGNICSDPWXBVTP-UHFFFAOYSA-N 487.600 4.435 0 50 JIAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14742731 HRIKHHAXUDBWCO-XMSQKQJNSA-N 494.592 4.020 0 50 JIAA C[C@H]1CN(C(=O)c2cc3cc(C4(O)CCN(Cc5cccc(F)c5)CC4)ccc3o2)C[C@@H](C)O1 14961473 ACDYGJZCVZJBOE-KDURUIRLSA-N 466.553 4.305 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccco4)n3CC2)c1 19299853 WHDAHFNAHJSWLM-HXUWFJFHSA-N 455.562 4.396 0 50 JIAA CCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 19830687 BZLMDRYIVIRYFR-JOCHJYFZSA-N 475.511 4.338 0 50 JIAA CCOc1ccc(N2C(=O)[C@@H]3Sc4nc(O)sc4[C@@H](c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1 137319469 HWKMXZMWBMXBMP-CMKODMSKSA-N 498.582 4.060 0 50 JIAA Cc1ccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]42)cc1Cl 169620724 HPMFRSLVILBDQY-JTPYAFFFSA-N 495.362 4.337 0 50 JIAA Cc1oc(-c2cccc(Cl)c2)nc1Cn1ccn2nc(-c3cccc(F)c3)c(CO)c2c1=O 263619417 YOTIKBLYLPQSEO-UHFFFAOYSA-N 464.884 4.460 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3c[nH]nc3C)ccc2c1 1857526430 GIMWZXHZFMJORZ-UHFFFAOYSA-N 457.486 4.414 0 50 JIAA O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)N[C@@H]1CCCN(c2ccccc2F)C1=O 1875280259 KJVVJAYCOQXLMN-NBLPZQPVSA-N 465.550 4.451 0 50 JIAA COc1cc2nc(N3CCC[C@@H]3c3cccc(I)c3)[nH]c(=N)c2cc1OC 2325824420 AKOYSYCMVAEOCQ-MRXNPFEDSA-N 476.318 4.006 0 50 JIAA Cc1cc(C(=O)NCCN(Cc2cccc(Cl)c2)C(=O)Cc2csc3nccn23)c(F)cc1N 2325849495 QXMJQTBSOITMCC-UHFFFAOYSA-N 499.999 4.080 0 50 JIAA Cc1nn(C2CCOCC2)cc1CN[C@@H](Cc1csc(-c2ccccc2Cl)n1)C(=O)O 2325851637 FNSCJGXXZORDFL-FQEVSTJZSA-N 460.987 4.105 0 50 JIAA CN(Cc1ccccc1)[C@@H](CNC(=O)C(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1)C1CC1 2325872921 RRKGUHYQKWDIFA-SANMLTNESA-N 476.596 4.040 0 50 JIAA O=C(COC(=O)c1ccc(-n2ccnc2O)cc1)Nc1ccc(Br)c(C(F)(F)F)c1 2325873740 RUVBJPKRHYJHIH-UHFFFAOYSA-N 484.228 4.155 0 50 JIAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)c2ccc(OC(F)(F)F)cc2)CCCN1 2356161904 OVQRHDFXIQWKKW-NRFANRHFSA-N 463.500 4.049 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)n1 833162 RHQQQCIKXZALBM-WBVHZDCISA-N 469.394 4.424 0 50 JIAA COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1CCC2 944148 GICGIFFMMGVQKU-UHFFFAOYSA-N 470.341 4.064 0 50 JIAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)CC1 987048 ZUSZZHJSLQDVPN-UHFFFAOYSA-N 451.386 4.051 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c(Cl)c1Cl 1131201 APCDNTSAUKEEKZ-UHFFFAOYSA-N 455.319 4.326 0 50 JIAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl 1170971 HTMGMFULVNBKGS-KRWDZBQOSA-N 474.797 4.311 0 50 JIAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1OC 1232988 KCIVRAFGNOISPA-QGZVFWFLSA-N 476.813 4.045 0 50 JIAA Cc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2982250 CUFDRNWPRBOXQA-UHFFFAOYSA-N 454.617 4.407 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCC(C)C)cc1 8828894 QRUPMNJSLMXERI-OAQYLSRUSA-N 469.513 4.215 0 50 JIAA Nn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1Cl 9283559 FHYFLPMZLTVTMG-UHFFFAOYSA-N 452.411 4.143 0 50 JIAA COc1ccccc1CC(=O)N1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 12212576 KFBTULUBMOYJNZ-UHFFFAOYSA-N 489.616 4.295 0 50 JIAA COc1ccccc1-n1c(=O)n(Cc2nc(-c3cccc(C)c3)oc2C)c(=O)c2c(C)cc(C)nc21 12462873 NPVLQZPFJRSMAN-UHFFFAOYSA-N 482.540 4.493 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NC/C=C/c3ccco3)cnc2n1C 14746968 CKBQWJMOUHOEPR-GQCTYLIASA-N 460.490 4.339 0 50 JIAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14747705 LAAWSVCGZDISAR-UHFFFAOYSA-N 496.995 4.058 0 50 JIAA Cc1c(C(=O)N2CCc3c(c(C(=O)N(C)C)nn3CCC(F)(F)F)C2)[nH]c2ccc(Cl)cc12 14751665 SCGIVSOLPPHOLK-UHFFFAOYSA-N 481.906 4.179 0 50 JIAA COc1ccccc1CCC(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@H]1CCCO1 20363280 BPZXSWKZKVKECZ-JOCHJYFZSA-N 491.588 4.179 0 50 JIAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(CCN1CCOCC1)C3=O 20363420 MGALDNNQRFQKAC-NRFANRHFSA-N 473.356 4.286 0 50 JIAA Brc1sc(Br)c(I)c1I 25667606 CQAHAVGEEKTJQY-UHFFFAOYSA-N 493.727 4.482 0 50 JIAA CCOc1cccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 100560626 VAWQIGWHSURRRH-AREMUKBSSA-N 469.585 4.124 0 50 JIAA Cc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1S(=O)(=O)c1cccc(F)c1 225495588 TVZKXNBHEUJZKO-HSZRJFAPSA-N 487.578 4.046 0 50 JIAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257372949 KNOFWHBRXRNINE-ZMAVZSGJSA-N 484.593 4.134 0 50 JIAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCC[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 334160455 FCOBQXLHJFKZHK-NFBKMPQASA-N 479.939 4.258 0 50 JIAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccc2nc(C(F)F)[nH]c2c1 1875287822 ATLBEXAOLVMTBH-AWEZNQCLSA-N 474.475 4.222 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@H](c2ccc(F)cc2)C(C)(C)C)cc1S(=O)(=O)N1CCCCC1 1875357196 WOPKAYBOIWTRCY-JOCHJYFZSA-N 482.643 4.374 0 50 JIAA CCc1nocc1C(=O)NC[C@@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875389195 GAYGCXBWMRYBOW-HSZRJFAPSA-N 453.502 4.168 0 50 JIAA COc1ccccc1C(=O)NC(NC(=O)c1ccccc1OC)c1ccc(Br)cc1 629595 IOXSPVKSKOHEQA-UHFFFAOYSA-N 469.335 4.325 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(Cl)c2)cc1 654999 IENNNXBUVWASJF-UHFFFAOYSA-N 472.950 4.254 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 882573 XDPMSCYYKQPXEK-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA CCOc1ccccc1C1C(C(=O)OC)=CN(CCc2ccc(Cl)cc2)C=C1C(=O)OC 1130122 WVZAYVGNVVTNNM-UHFFFAOYSA-N 455.938 4.494 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1174453 PHTOLQWRLFOGEK-UHFFFAOYSA-N 472.994 4.477 0 50 JIAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2cc1OCC(=O)OC 2311398 ISTVTELNTBTNEK-UHFFFAOYSA-N 464.392 4.364 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)sc2c1CCC2 2311700 DGUOHOWWRIZUPJ-UHFFFAOYSA-N 477.633 4.070 0 50 JIAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cc(C(F)(F)F)n(C)n1)CC[C@@H](C(C)(C)C)C3 2778724 SUGHHMBMUNZYPP-LLVKDONJSA-N 467.517 4.054 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3ccc(C)n3)o2)sc2c1CC[C@H](CC)C2 2805525 YRAVSGTYFPLPKM-AWEZNQCLSA-N 489.623 4.107 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 2903279 QVCHCXGXSHNJLY-LVTDVSGCSA-N 485.392 4.380 0 50 JIAA CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccccc2)CC1 8603340 JGYKYFULTSTCCZ-UHFFFAOYSA-N 465.619 4.311 0 50 JIAA COc1ccc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccon4)c3)CC2)c(OC)c1OC 11881523 RROJIWFQUMSJPL-UHFFFAOYSA-N 495.576 4.016 0 50 JIAA CCN1C(=O)C[C@@](CC(=O)N(C)Cc2cccc3ncccc23)(c2cccc(C(F)(F)F)c2)C1=O 12053801 GLYMDXYPLHQPHE-VWLOTQADSA-N 483.490 4.319 0 50 JIAA COc1ccccc1CCC(=O)N(Cc1cccnc1)Cc1ccc(O[C@H]2CCOC2)c(OC)c1 12190189 LJRBJRAIDZIMOJ-DEOSSOPVSA-N 476.573 4.428 0 50 JIAA O=C(O)CN1C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CSc2ccccc21 14632683 CZPKFSSJWQVUQI-NRFANRHFSA-N 474.538 4.117 0 50 JIAA in-vitro Cc1ccccc1CNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14954906 RKGWXJCDVBYSCZ-QHCPKHFHSA-N 479.621 4.108 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16194294 PGJQAZPRLYZITQ-UHFFFAOYSA-N 496.629 4.346 0 50 JIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 19800011 ZKVDCVHYVXFGMP-HNNXBMFYSA-N 454.807 4.152 0 50 JIAA CCOCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20057779 NZLSULQCENECBM-UHFFFAOYSA-N 460.625 4.056 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 43756661 GIPSNNUWHXHCJK-GOOXQAOHSA-N 490.625 4.104 0 50 JIAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1)c1ccc(F)cc1 169765337 OKJCKBMARVPAAI-MHECFPHRSA-N 476.552 4.023 0 50 JIAA CC[C@@H](CO)NC(=O)Cc1ccc(NC(=O)c2csc(Cc3cccc(C(F)(F)F)c3)n2)cc1 1875279482 NGRXLSNAJZQMLL-SFHVURJKSA-N 491.535 4.435 0 50 JIAA C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 2325854550 JKZAKHQAXKFRLA-LBPRGKRZSA-N 484.379 4.130 0 50 JIAA CCOC(=O)c1c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)sc2c1CC[C@H](C)C2 951577 YTRCQRBFYZXVGK-ZDUSSCGKSA-N 455.532 4.482 0 50 JIAA biogenic CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2ccc(C)cc2)cc1 1062969 XCXIAZFKPVAIAQ-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCc1ccc(-n2nnnc2SCC(=O)Nc2nc3ccc(Br)cc3s2)cc1 1282750 AJNPGNDWHXNTGB-UHFFFAOYSA-N 475.397 4.328 0 50 JIAA COc1ccccc1N(C[C@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccc(C)cc1 2202420 VJROKFPJBJOUOA-JOCHJYFZSA-N 462.656 4.174 0 50 JIAA O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2)c1ccc(Cl)cc1Cl 8440656 RYBZVXDARMQBBN-LBPRGKRZSA-N 487.430 4.103 0 50 JIAA COc1ccc(NC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1 8609748 UDBQWIVHGHDDPZ-UHFFFAOYSA-N 457.534 4.206 0 50 JIAA COc1ccc(CCN(C(=S)Nc2ccccc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 9046520 FLKSMDIFWSKUAI-QHCPKHFHSA-N 459.571 4.269 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@@H](C)O3)NC(=O)N1 9472437 QTIFYGQOEGZFJN-CPJLOUKISA-N 472.545 4.442 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N(C)[C@@H](C)c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12052156 JRPSBNQCJVVZTM-AFMDSPMNSA-N 461.587 4.258 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(OC)c(OC)c3)cc2)cc1 13936394 UDQOFJWADJZWPO-UHFFFAOYSA-N 473.576 4.322 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1 14955005 VYZNWCZEBFQGPC-NRFANRHFSA-N 468.981 4.479 0 50 JIAA CC(=O)Nc1cc(C(=O)NCC2(c3ccccc3)CCOCC2)cc2ncn(CCc3ccccn3)c12 15001936 XPYOXLCTBMZICV-UHFFFAOYSA-N 497.599 4.111 0 50 JIAA COc1cc(Cl)c(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1OC 15005290 SNXOUQHIOPSWST-JOCHJYFZSA-N 484.040 4.308 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccco3)C2=S)cc1 16319867 JNQGGWRVHVYKDL-OAQYLSRUSA-N 495.532 4.127 0 50 JIAA CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225425223 JEQBFUQAGACCEC-HHXXYDBFSA-N 461.389 4.313 0 50 JIAA biogenic Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4O)c4sc(=O)[nH]c4S[C@@H]23)cc1 238901028 KNMXIGAYTQZILS-VZDZGPITSA-N 490.606 4.128 0 50 JIAA COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 239308795 GZCHQBUGYHLBKE-CXSMSNRLSA-N 452.510 4.079 0 50 JIAA Cc1ccccc1S(=O)(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 242302381 YSDOJLQDBPOMIQ-JOCHJYFZSA-N 471.376 4.490 0 50 JIAA COC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 1772502373 MWIFPRXEVOVAHL-GOSISDBHSA-N 480.561 4.420 0 50 JIAA CN(CC1CCN(C(=O)c2cnc(Cl)cc2Cl)CC1)C(=O)c1cccnc1C(F)F 1875383129 HXAJGEUGPSBTAC-UHFFFAOYSA-N 457.308 4.345 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1147502 PXPDVZZUVOGGGL-UHFFFAOYSA-N 488.537 4.076 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1170070 OCDNSWHKDHFMQA-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(Cl)cc2)cc1OC 2877231 PIMVQCWIPXFCRU-UHFFFAOYSA-N 496.919 4.469 0 50 JIAA O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 8448201 LOOKSXQWHUIKFN-FBQJVNEBSA-N 462.505 4.056 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2Cl)C1=O 11881596 WAPSDHZRXHPLNU-BKMJKUGQSA-N 486.971 4.266 0 50 JIAA COc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)CCc4cccnc4)c3)oc2C)o1 12243628 ORACIMAQBOGMCR-UHFFFAOYSA-N 460.490 4.148 0 50 JIAA COc1ccc2cc(CNCc3c(C)nn(C)c3C)c(=O)n(Cc3ccccc3Cl)c2c1 12509855 JSSNEMRVOVCYQQ-UHFFFAOYSA-N 450.970 4.352 0 50 JIAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 14999339 JZGYZCHCQYIEDG-NDEPHWFRSA-N 461.654 4.095 0 50 JIAA CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 16115431 HVDDEJBXUJRUGU-BKUYFWCQSA-N 498.557 4.011 0 50 JIAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)c3C)n2)o1 19836289 CXNAMAVSAZLIFO-RMKNXTFCSA-N 468.561 4.010 0 50 JIAA CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 20168634 NLLDVLHPFAQCCI-CQSZACIVSA-N 492.648 4.463 0 50 JIAA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2 218040920 PDUKRCJHRDYTQD-OAHLLOKOSA-N 474.421 4.409 0 50 JIAA biogenic CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)c1ccccc1 245254593 APKKJKFFSDBRPG-MYGLTJDJSA-N 479.374 4.317 0 50 JIAA Cc1c(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)[nH]c2c1C(=O)CCC2 1857707404 QYTJPFXZRWVHIG-NRFANRHFSA-N 477.605 4.081 0 50 JIAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC[C@H]1C(=O)NCc1nc2c(s1)CCCC2 1875330711 AMFUEEICEYPHSD-KRWDZBQOSA-N 480.055 4.051 0 50 JIAA CCCCN1CCCC[C@H]1c1nc(-c2cccc(OCCOC)c2)nn1-c1ccn(CCOC)n1 1875348602 WLLDIBAICAOYQD-QHCPKHFHSA-N 482.629 4.130 0 50 JIAA CC(C)(C)NS(=O)(=O)c1cccc(-c2nc(Cc3ccc(Br)cc3)no2)c1 2325850038 KAMVHWXKEPFHOO-UHFFFAOYSA-N 450.358 4.167 0 50 JIAA Cn1ccc([C@H](Cc2ccc(F)cc2F)NS(=O)(=O)c2cc(Br)c(Cl)s2)n1 2325853110 DJZKZXWIASDMMQ-AWEZNQCLSA-N 496.786 4.438 0 50 JIAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 672168 LCCHNSSGWUZUNS-UHFFFAOYSA-N 468.892 4.444 0 50 JIAA COc1ccccc1NC(=O)c1sc2ncn([C@@H](C)C(=O)OCc3ccccc3)c(=O)c2c1C 955605 IXYRUAJDPWVPAD-INIZCTEOSA-N 477.542 4.332 0 50 JIAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 1057564 ZHEYGLNXALIIND-UHFFFAOYSA-N 487.585 4.207 0 50 JIAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c(OC)c1 1141787 VWFRRIHVQAGWAZ-UHFFFAOYSA-N 454.548 4.231 0 50 JIAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(Br)cc2)c(C(=O)OCC)c1C 2996544 WBCZEBUGMMCCFZ-UHFFFAOYSA-N 499.408 4.299 0 50 JIAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1 12161226 DQURCDHZDQZVST-DYLHXGEVSA-N 450.604 4.374 0 50 JIAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12246360 DDFPFECUQUFYPR-SFHVURJKSA-N 487.604 4.469 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CSc2ncccn2)O3)c1 12456922 LTKYIHRTKQBUOH-KRWDZBQOSA-N 471.966 4.026 0 50 JIAA O=C(NCCN1CC[C@H](c2ccccc2)C1)c1cn(C(c2ccccc2)c2ccccc2)nn1 12595227 GLXBPBXOUBTARW-VWLOTQADSA-N 451.574 4.135 0 50 JIAA COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(Br)ccc23)cc1 13742513 DUYGSAPQVOBOCS-UHFFFAOYSA-N 457.368 4.284 0 50 JIAA in-vitro O=C(NC[C@H]1CCCO1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14535978 KWCOAHXLHGEEIL-CLCZQPDDSA-N 489.591 4.351 0 50 JIAA O=C(O)CC[C@@H]1CN(Cc2cccc(Cl)c2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 1076014038 UXTRZJVCBQVIEQ-OFNKIYASSA-N 459.993 4.357 0 50 JIAA CCCN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 1875335202 WJIWYPSPMPYYIK-FDDCHVKYSA-N 479.404 4.445 0 50 JIAA O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cc(Br)ccc1Cl 1096335 HCNITKSVINKSBC-UHFFFAOYSA-N 454.777 4.066 0 50 JIAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1 2729320 LQAXJQJUUWWZGX-IBGZPJMESA-N 473.982 4.241 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 2988330 UTWHLJDODMKESP-UHFFFAOYSA-N 491.462 4.126 0 50 JIAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCC[C@@H](c4ccccc4)C3)c2n1C 11783346 PIHRSMLEMPVKRC-HXUWFJFHSA-N 497.665 4.010 0 50 JIAA C[C@H](NC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)c1ccco1 11838478 ZMXNIXBDZHSTDC-FQEVSTJZSA-N 490.604 4.413 0 50 JIAA CC[C@@H](C)n1cc(C(=O)NCCc2cccc(Cl)c2)c(=O)c(C(=O)N2CCCCCC2)c1 12150089 LGSOKNUCVHOFTR-GOSISDBHSA-N 458.002 4.461 0 50 JIAA C[C@H]1CCCN(C(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)C1 12184862 FNTMVPIPVHBUJP-FQEVSTJZSA-N 464.610 4.006 0 50 JIAA CN(CCc1ccccc1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14990972 WQBXFZWJNWVMGG-DEOSSOPVSA-N 493.648 4.185 0 50 JIAA CN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188661 WPPBCASONIQLSZ-UHFFFAOYSA-N 487.984 4.267 0 50 JIAA CNC(=O)[C@@H]1C[C@@H](NCc2ccc(OCc3ccccc3)cc2)CN1Cc1cccc(Cl)c1 23360896 GXPPQHDHSJWBKO-RSXGOPAZSA-N 464.009 4.398 0 50 JIAA COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413781 IOJNQTAJZGAJBC-NRFANRHFSA-N 490.556 4.299 0 50 JIAA CC(F)(F)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1 1875328536 XGGGATOBYFMMNQ-UHFFFAOYSA-N 463.333 4.252 0 50 JIAA Cc1cc(F)ncc1C(=O)N[C@@H](C)CC1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1 1875383171 JMPQUCMROOPYHO-ZDUSSCGKSA-N 453.345 4.292 0 50 JIAA O=C(O)C[C@H](Cc1ccc(Br)cc1)C(=O)Nc1ccccc1I 830386 XNPJLTKFUUMFJQ-LBPRGKRZSA-N 488.119 4.326 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cccc(I)c1 2874544 HDXKSHATUPHNJD-UHFFFAOYSA-N 484.359 4.155 0 50 JIAA CCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3C2=O)cc1 2996417 TXJALTGZBYANOJ-UHFFFAOYSA-N 489.455 4.233 0 50 JIAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCc3ccncc3)c21 11789416 KYYNIEPDAVCLHD-QFIPXVFZSA-N 461.566 4.269 0 50 JIAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C[C@H](C)CCC=C(C)C)CC2)C1=O 12159521 WQZHHBAPGYUWOP-JIPXPUAJSA-N 473.633 4.400 0 50 JIAA COc1cc(Cl)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1Cl 12418128 KPFWHNWRBRVKJE-UHFFFAOYSA-N 459.439 4.277 0 50 JIAA CCCn1c(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3c2c(C)nn3C)nc2ccccc21 13640572 GVCDCMVMJSRCJM-UHFFFAOYSA-N 456.554 4.306 0 50 JIAA CN(C)C(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 14745037 PAHFFBIZGIVLTF-FTJBHMTQSA-N 455.602 4.494 0 50 JIAA COCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(OC(F)(F)F)c1)C3 20779152 BEQVQMHKGAZZSO-OAHLLOKOSA-N 467.513 4.040 0 50 JIAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(Br)cc1 239275039 BCQKLRMMBHVWQN-PWCQDKJGSA-N 478.342 4.268 0 50 JIAA C[C@H](CNC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1)c1ccncc1 1214218732 RXKSZQPTSXRAPS-GJLINRNKSA-N 456.612 4.110 0 50 JIAA O=S(=O)(Cc1ccccc1CN1C[C@@H]2CNC[C@@]2(CCc2ccccc2)C1)c1ccccc1 1772808506 RYWBMNDZAHHMIE-XCZPVHLTSA-N 460.643 4.315 0 50 JIAA COc1ccc([C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)c2ccc3cccnc3c2O)cc1 1848442876 MSZDPRFTQLTHRR-RDGATRHJSA-N 456.542 4.191 0 50 JIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=S)N1C[C@H]1CCCO1 625203 TYFOBHHIWPLBDE-QGCDCVKKSA-N 451.979 4.444 0 50 JIAA CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC 1080179 LPPHGMAHTRVVGH-UHFFFAOYSA-N 461.312 4.273 0 50 JIAA O=C(NCc1cccnc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1099386 SNNCACZSQDJGQB-UHFFFAOYSA-N 457.555 4.407 0 50 JIAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 1119016 NGKMXCPDIWDCOL-QGZVFWFLSA-N 467.595 4.145 0 50 JIAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1195611 YQOVFZGMOJXBPG-UHFFFAOYSA-N 498.413 4.390 0 50 JIAA CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 1319780 RMRJXGBAOAMLHD-IHFGGWKQSA-N 467.650 4.414 0 50 JIAA fda CCCCNC(=O)/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1 2814757 SZFFTIODRFTYON-PLRJNAJWSA-N 492.597 4.450 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccccc2)cc1 2868761 VLRXCAIEVJBBTM-UHFFFAOYSA-N 491.548 4.076 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)c2ccc(F)cc2)cc1 2877225 VHSDPCWGWZIFKZ-UHFFFAOYSA-N 472.538 4.375 0 50 JIAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)cc1 6174533 CNXGNVFGCGWHHO-UHFFFAOYSA-N 475.400 4.037 0 50 JIAA O=S(=O)(c1ccc(Cl)s1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 11791181 ALDSVDUOJHUEFE-HNNXBMFYSA-N 452.989 4.024 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)CCC(=O)N2)c(F)c1 11912120 KFHYPGNGQVUOCJ-BKMJKUGQSA-N 482.531 4.185 0 50 JIAA Cc1ccccc1-n1cc(CN(C)C(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cn1 11973190 JXPPTOKUBBUVGK-AREMUKBSSA-N 464.997 4.464 0 50 JIAA CC[C@]1(C2CCN(C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12038095 PUKQSOCHCMSJOJ-GDDLBOGOSA-N 489.616 4.343 0 50 JIAA C1=CC[C@@H](CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)CC1 12042821 SZBIKRUZJRBUEW-HSZRJFAPSA-N 481.710 4.286 0 50 JIAA COc1ccccc1-c1nc2cc(N)cc(C(=O)NCc3cnn(-c4ccc(F)cc4)c3)c2n1C 12080271 FGMLBYVLHPSFMI-UHFFFAOYSA-N 470.508 4.086 0 50 JIAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)c4csc(C)n4)c(C)o3)c2)cc1 12151571 YMIPTNTTZVJTMQ-UHFFFAOYSA-N 498.586 4.154 0 50 JIAA COc1ccc([C@]2(CC(=O)N3CCCC[C@@H]3c3cccnc3)CC(=O)N(CCC(C)C)C2=O)cc1 299769342 OZFUGFHBZSIHLM-YWEHKCAJSA-N 477.605 4.277 0 50 JIAA CC[C@H](C)c1ccc(NC(=O)Cc2noc(Cn3cnc4ccc(Br)cc4c3=O)n2)cc1 1875351704 GACUFYZIYBUMBR-AWEZNQCLSA-N 496.365 4.285 0 50 JIAA COc1ccc(Br)c(CN[C@@H](Cc2c(Cl)cncc2Cl)C(=O)O)c1F 2325876099 KTLNKOQFCQTLLO-ZDUSSCGKSA-N 452.107 4.084 0 50 JIAA COc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 1154214 CQLYLPGCLGLJRK-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA Cc1nnc(SCC(=O)Nc2ccc(NC(=O)CSc3nnc(C)s3)c(Cl)c2)s1 2830123 GVZJJRARVYZZNW-UHFFFAOYSA-N 487.057 4.121 0 50 JIAA CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Br 2859538 RGVOPEYMFXCRNQ-UHFFFAOYSA-N 474.399 4.405 0 50 JIAA O=C(NC[C@H]1CCC2(CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)O1)c1ccco1 11782473 UIJJQNBLFPFWNA-HXUWFJFHSA-N 454.958 4.267 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccc(F)cc2)c2c(c1)ncn2CCc1ccccc1 11840935 GTVJFEVQPDQJOW-UHFFFAOYSA-N 474.536 4.275 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCc3cccc(OC)c3)c21 11841128 OTPXZIVKIVDOSA-UHFFFAOYSA-N 492.601 4.147 0 50 JIAA COc1cc(C(=O)N(Cc2ccc(O[C@H]3CCOC3)cc2)C2CCCC2)cc(OC)c1OC 12053700 NKIDRFLENVMTAH-QFIPXVFZSA-N 455.551 4.465 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12162827 DZTVBVKTQUJYOB-DNOBIOAJSA-N 490.581 4.283 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190232 YIFQSPOBXMGWIC-NSYGIPOTSA-N 465.550 4.089 0 50 JIAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)[C@H]3CCCO3)C4)cc(C)c2c1 12457318 JQOFDJINDJBLHB-JOCHJYFZSA-N 478.545 4.136 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccc(C)c(C)c3)cnc21 14542904 YHQYLHSXHQAPJE-SFHVURJKSA-N 450.539 4.047 0 50 JIAA Cc1ccc2nc(C)cc(C(=O)N3CCOc4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4C3)c2c1 14806895 ACRQKMSCHSUUGY-OYRHEFFESA-N 459.590 4.496 0 50 JIAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)N(CC)Cc2ccccc2)c1=O)c1cccs1 14882800 PHEGLTKWEJXESJ-JOCHJYFZSA-N 481.618 4.100 0 50 JIAA COCc1ccc(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1 15001774 OGCRZRTVLLLSMP-SANMLTNESA-N 486.012 4.235 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)[C@H]2Cc3ccccc3CN2C)CC1 15005514 JFIXVEGJVLNREO-HSZRJFAPSA-N 486.538 4.422 0 50 JIAA CCOC(=O)c1sc(NC(=O)[C@@H]2CC(c3ccccc3Cl)=NO2)c(C(=O)OCC)c1C 16425152 XMWODONNJKYHTC-HNNXBMFYSA-N 464.927 4.195 0 50 JIAA CSc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)n2)cc1 61718313 GSBYKPBPWLUUGM-UHFFFAOYSA-N 452.967 4.126 0 50 JIAA CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@@H]3CCCC[C@H]3C(=O)N3CCc4ccccc43)ccc21 247943225 OADMKPYFTQUWEV-NTUVXCKYSA-N 488.584 4.106 0 50 JIAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 248339957 UGKUDNJFAPISPO-XMODTWTHSA-N 470.356 4.041 0 50 JIAA COc1cc(OC)cc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1 253426672 IDDFXBRIGGSFMM-NRFANRHFSA-N 485.587 4.128 0 50 JIAA COc1ccc(CN2CCC(NC(=O)C[C@@H](c3ccsc3)n3cccc3)CC2)cc1OC 263586958 AETTTZYOILRQHU-QFIPXVFZSA-N 453.608 4.327 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)N(C)C(=O)c2cccnc2)c1 299762976 OAAVVRCPDGOBOB-RUZDIDTESA-N 474.605 4.271 0 50 JIAA CCCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)cc1 727795538 LXGKZKWODSGIRQ-UHFFFAOYSA-N 454.552 4.039 0 50 JIAA C[C@@H]1CN(c2ccc(NC(=O)C(=O)N3CCC[C@H](c4cc5ccccc5[nH]4)C3)cc2F)C[C@@H](C)O1 918291380 ZXQBTOYLWVDJFB-GGPKGHCWSA-N 478.568 4.265 0 50 JIAA O=C(CCC(F)(F)F)N[C@@H]1CN(C(=O)CCC(=O)c2cccs2)CCc2ccccc21 2325825993 LAEMQELKICZITH-QGZVFWFLSA-N 452.498 4.296 0 50 JIAA NC(=O)c1ccccc1Oc1ncccc1C(=O)Nc1nccn1Cc1ccc(Br)cc1 2325855642 JHWMMTOOKVWRDB-UHFFFAOYSA-N 492.333 4.232 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1115820 HOPHTRKUQPXXAI-UHFFFAOYSA-N 452.532 4.040 0 50 JIAA CCC[C@H](C)NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 2850872 OSMSZFCVURMSIR-KRWDZBQOSA-N 450.626 4.307 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)c(Cl)c1 2880000 XPSWTASEVMGPON-UHFFFAOYSA-N 462.930 4.463 0 50 JIAA O=C(O[C@H](NC(=O)N1CCCCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3124088 LYVCPBCJDJLCIB-ZDUSSCGKSA-N 458.567 4.498 0 50 JIAA COC(=O)c1cccc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)c1 11788307 DIWOETGRHXFXAM-DEOSSOPVSA-N 484.543 4.083 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N[C@@H](C)c3nc(C)cs3)cc(NC(C)=O)c2n1C 12078874 KOFJIHFFYDPYCN-AWEZNQCLSA-N 463.563 4.463 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)NCCc2nc3cc(Cl)ccc3[nH]2)c1CC1CCCC1 12218076 LROANOYPNZWZPI-UHFFFAOYSA-N 471.001 4.038 0 50 JIAA Cn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H](NCC1(c3ccccc3)CCCCC1)C2 14748325 YVDYOBSSRJYDHR-HSZRJFAPSA-N 457.622 4.094 0 50 JIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 14992640 XYNOTBIUWPHTAC-AREMUKBSSA-N 495.579 4.424 0 50 JIAA C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18118503 KLAUTQVJORACER-ZYEGKOGWSA-N 499.950 4.347 0 50 JIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ccccn2)CC1 20453516 KXHUIYSQZZMMLY-RUZDIDTESA-N 495.668 4.337 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1ccccc1 35395570 WNEDYCFARSSFRV-RLWLMLJZSA-N 476.621 4.109 0 50 JIAA O=C(NC1CCCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758673 ITZAQQSKPCADGB-XMMPIXPASA-N 464.610 4.236 0 50 JIAA O=C(O)c1ccccc1CN1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857699499 VYPUBDQKDLEGQE-HSZRJFAPSA-N 450.579 4.373 0 50 JIAA COc1ccc(OC)c(CN(C(=O)c2nc(C)n(-c3ccccc3C(C)C)n2)c2cnn(C)c2)c1 1875258340 ONRJKTHGLGRCBG-UHFFFAOYSA-N 474.565 4.297 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 1875305926 MVAGLNJIKKTYBL-UHFFFAOYSA-N 460.556 4.320 0 50 JIAA O=C(N[C@H](c1cccc(Cl)c1)C(F)F)N1CCn2c(Cc3cccc(F)c3F)nnc2C1 1875337080 SGBUJAQHSVVABD-LJQANCHMSA-N 467.854 4.332 0 50 JIAA Cc1cc(Br)cc2cc(C(=O)N3C[C@@H](NC(=O)[C@@H]4C[C@H]4c4ccccn4)C[C@@H]3C)oc12 2325838967 DWBSJWYGINIUJJ-WQANXHIZSA-N 482.378 4.422 0 50 JIAA COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)c1 630824 AVOFAJOKTDRTJC-UHFFFAOYSA-N 493.354 4.328 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)Oc2ccc(I)cc2)CC1 689017 LOVLTKNEWMIZDI-OAHLLOKOSA-N 484.765 4.369 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 1125968 XAFCTIIIZNWWHF-UHFFFAOYSA-N 476.501 4.124 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)cc1 1220674 ZOARTPYLUSBLEY-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)c(C(F)(F)F)c1 8601930 YPWIJSAVHYFRKY-SFHVURJKSA-N 493.525 4.400 0 50 JIAA CCc1cc(C(=O)NCc2nc(-c3ccc(NC(=O)c4ccc(COC)o4)cc3)oc2C)no1 11782521 JKKQMBSDDPLFKN-UHFFFAOYSA-N 464.478 4.122 0 50 JIAA Cc1noc(C)c1CC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 11789186 JRUYXTXWBONWBX-VWLOTQADSA-N 463.578 4.357 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2OC)C4)c1 12125714 NOECFKCDKHHVHI-NRFANRHFSA-N 489.641 4.408 0 50 JIAA COC(=O)[C@H](CCSC)NC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 15001517 JWXYLOLPOXDPSD-NRFANRHFSA-N 496.633 4.012 0 50 JIAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2C2CC2)cc1 15919327 YLMRXWWYJJIGMH-JOCHJYFZSA-N 467.591 4.367 0 50 JIAA C[C@@H](NC(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)[nH]c1=O)c1cccc2ccccc12 19739706 SOCGDDGRGBSSEF-HXUWFJFHSA-N 484.575 4.480 0 50 JIAA O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)N1CCCCC1 20057275 MXQVBNOFUXDAEZ-UHFFFAOYSA-N 483.663 4.060 0 50 JIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)C1(N3CCOCC3)CCCCC1)O2 23144673 VGCRYBNXZVVBHQ-QHCPKHFHSA-N 462.590 4.011 0 50 JIAA COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226819645 CKVGSLAKNHETNL-RBZQAINGSA-N 494.931 4.417 0 50 JIAA COc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 239046656 FVXXWBXYTCBORZ-CSCWZEDUSA-N 462.933 4.006 0 50 JIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239235931 WZQVHIKDPLXDME-QGGYJMRKSA-N 462.549 4.443 0 50 JIAA COc1ccc(OC)c([C@H](CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)N2CCCCC2)c1 1775975073 DEPJKXYSAWBATH-QFIPXVFZSA-N 495.576 4.333 0 50 JIAA O=C(Cc1ccccc1S(=O)(=O)C(F)F)Nc1cc(I)ccc1Cl 1875309143 TVYHMHOGDYOJSM-UHFFFAOYSA-N 485.677 4.122 0 50 JIAA CN(CC(=O)N1CC(=O)Nc2ccccc21)[C@@H](c1ccccc1)c1ccccc1Br 1875334145 APYIPKPBOMVGRH-DEOSSOPVSA-N 464.363 4.456 0 50 JIAA Cc1cc(C(=O)N[C@@H]2CN(C(=O)c3cccc(-c4cc[nH]n4)c3)CC[C@@H]2C)c2cnccc2c1 1875360968 OFCQPFOAJCGNBD-AVRWGWEMSA-N 453.546 4.214 0 50 JIAA Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1C 1057230 LIUJLMJIIBRRCQ-INIZCTEOSA-N 451.386 4.105 0 50 JIAA Cc1ccc2nc(-c3ccc(N4C(Nc5nc(C)cc(C)n5)=NC(=O)C[C@H]4C(=O)O)cc3)sc2c1 1114107 XGTUPMDABPQUNI-IBGZPJMESA-N 486.557 4.337 0 50 JIAA CCCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2087070 XEPXOWICMRPZIB-JOCHJYFZSA-N 450.520 4.410 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2681330 XFRWGAYRLQDVTD-CNSVBDKNSA-N 485.030 4.174 0 50 JIAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(=O)NC1CCCCC1 2850335 ODDHMKBRWVXBIU-UHFFFAOYSA-N 494.997 4.048 0 50 JIAA C[C@@H](Cc1ccccn1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 11913119 MCGNCFJXXUGPIL-KRWDZBQOSA-N 450.546 4.061 0 50 JIAA O=C(c1ccccc1)[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)C1 12042243 XIMVEBKLDROYQC-LGGPFLRQSA-N 490.575 4.277 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O 12150813 CUHYZBQIBKOKPK-HSZRJFAPSA-N 493.648 4.141 0 50 JIAA COCCN(Cc1ccc2c(NC(=O)[C@H](OC)c3ccccc3)c(C(=O)OC)sc2n1)C(C)C 12243647 RKWYOCVEXOHZGS-OAQYLSRUSA-N 485.606 4.266 0 50 JIAA COc1ccc(C(=O)N[C@H](c2nnc3n2CCN(Cc2ccc(C)c(C)c2)CC3)C(C)C)cc1 14887123 OPYZIHFSCOBSMT-VWLOTQADSA-N 461.610 4.089 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1F 16266594 GMRIGPZBGXMZHK-UCQKPKSFSA-N 468.513 4.457 0 50 JIAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1 19867546 RQFVTXRVQRPPNA-UHFFFAOYSA-N 479.005 4.104 0 50 JIAA aggregator Cn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1cccnc1 20427746 DOPYRPKBPHACQY-UHFFFAOYSA-N 487.408 4.494 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169758800 UXICCFKCUUVXAT-QHCPKHFHSA-N 462.525 4.093 0 50 JIAA Cc1cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)ccc1F 169758852 NTRHRRZCSIQKTP-QHCPKHFHSA-N 480.515 4.232 0 50 JIAA C[C@@H](C1CCN(C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1)N1CCOCC1 215898703 GXOHYBFAOQOUPM-RBISFHTESA-N 495.639 4.111 0 50 JIAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 1318155519 SCJPSXGUZDIVGI-AUSIDOKSSA-N 465.981 4.167 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 637115 BGYXCPGHBAGCBF-UHFFFAOYSA-N 457.434 4.175 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 1059612 BFMHJDVSRWNYDT-KRWDZBQOSA-N 467.595 4.145 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 1108412 GHKIWYKUCLKSQO-UHFFFAOYSA-N 464.378 4.091 0 50 JIAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n2C)cc1 1142579 WHQUABNBHDYMCO-HNNXBMFYSA-N 454.552 4.035 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 1204214 YPLFUIVWTFRSEL-UHFFFAOYSA-N 452.532 4.082 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)NC[C@H]2CCCO2)cc1 2601813 JYSVNFISOUWIPY-GOSISDBHSA-N 490.578 4.009 0 50 JIAA aggregator COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1OC 2981891 SEJLKCNUWIJGFB-UHFFFAOYSA-N 476.723 4.089 0 50 JIAA CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 8680766 JOJSQJRJKUTDEU-UHFFFAOYSA-N 477.630 4.168 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCCc2cccc3ccccc23)c2c(c1)nc(-c1ccncc1)n2C 11784960 BSWUNPSNTYDEHU-UHFFFAOYSA-N 493.567 4.346 0 50 JIAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(Cc2ccc(OC)c(OC)c2Cl)CC3)c1 11786387 OQYSTBWAVIKSEC-NRFANRHFSA-N 473.013 4.327 0 50 JIAA COc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N2CCC(O)CC2)C2CC2)cc1OC 12126207 IXNQOPAYYSUNPN-UHFFFAOYSA-N 475.589 4.326 0 50 JIAA Cc1ncsc1CCOc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2n[nH]c3c2CCC3)c1 12240863 JGBUBTUQWBRTPD-FQEVSTJZSA-N 466.607 4.106 0 50 JIAA C[C@H]1CN(C(=O)c2cc3cc(C4(O)CCN(Cc5c(F)cccc5F)CC4)ccc3o2)C[C@@H](C)O1 12453532 GXRQVBLYCGEPPG-HDICACEKSA-N 484.543 4.444 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCCC[C@@H]5C)C4)c3C2=O)c1 14999623 RGPDKWFVMHLUFW-RBBKRZOGSA-N 489.616 4.151 0 50 JIAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2CCc2nc(-c3ccccc3)cs2)cc1 15007980 MJBUBNSVHPCOEF-JOCHJYFZSA-N 463.603 4.310 0 50 JIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccc(F)cc1)C3 20598234 OPDVVZSEDFOXDA-HXUWFJFHSA-N 463.578 4.496 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccco3)C(=O)c3ccc(F)cc3)C2=O)cc1 22078878 ZOQRZRYQDWZORU-JOCHJYFZSA-N 450.466 4.182 0 50 JIAA CN1CCN(C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)C[C@@H]1c1ccccc1 32513790 GDONYXYSBDVBDL-HHHXNRCGSA-N 455.606 4.291 0 50 JIAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253487549 LQSGRURSAZWYKP-HQAQVQPGSA-N 494.592 4.056 0 50 JIAA CCOC(=O)C1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)CC1 299783517 WPMLEKFMPTWDPL-UHFFFAOYSA-N 479.606 4.300 0 50 JIAA c1ccc(-n2ncc3c(Nc4ccc(CN5CCN(c6ccccn6)CC5)cc4)ncnc32)cc1 1875310962 HVKNGPIHKJCINN-UHFFFAOYSA-N 462.561 4.276 0 50 JIAA O=C(NCCc1ccc(N2CCOCC2)c(F)c1)N1CCC(c2nc3c(s2)CCCC3)CC1 1875335406 HIPIMIJEXKTNIQ-UHFFFAOYSA-N 472.630 4.129 0 50 JIAA CC(C)([C@H](NC(=O)Cc1cccc(N2CCOCC2)c1)c1ccc(F)c(F)c1)N1CCCC1 1875362093 QVSVDVPOBOTMMG-RUZDIDTESA-N 457.565 4.076 0 50 JIAA Cn1ncc(C(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3C2)c1Cc1ccccc1 2325825449 QFFYQDIUZWHWQL-YPAWHYETSA-N 466.626 4.414 0 50 JIAA Cc1ccc(N(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)S(C)(=O)=O)cc1C 916611 VBDXHRNSFGGTMY-UHFFFAOYSA-N 495.620 4.371 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)OC)c2C)c2ccc(C)cc2)cc1 1118368 QKQIKUAJLXIJSX-UHFFFAOYSA-N 496.585 4.323 0 50 JIAA COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 2837176 WISQQFQVSOKZEO-UHFFFAOYSA-N 450.486 4.265 0 50 JIAA O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2cccc(Br)c2)c1 2850466 ZTJXMSYMLFXURI-UHFFFAOYSA-N 475.320 4.200 0 50 JIAA COc1ccc(CCNC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1OC 2853616 MEQOQKQWMNDHRZ-UHFFFAOYSA-N 486.466 4.173 0 50 JIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=S)N1C[C@@H]1CCCO1 8438456 TYFOBHHIWPLBDE-XUEUYAKLSA-N 451.979 4.444 0 50 JIAA COc1ccc(-n2c(CNC(=O)[C@@H](Cc3ccc(O)cc3)c3ccccc3)nnc2SC)cc1 11786706 PHSBHAOTNPPOPF-QHCPKHFHSA-N 474.586 4.346 0 50 JIAA CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 11970743 HSOBNZPEDRFKSR-UHFFFAOYSA-N 474.565 4.012 0 50 JIAA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3cc4ccccc4s3)CC2)C(=O)N1C[C@H]1CCCO1 11995809 FVFKMEKEQWJFOM-JIPXPUAJSA-N 490.629 4.135 0 50 JIAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cc(C)nc3ccc(C)cc13)CC2 14534147 XHERMVPMBIUJRW-UHFFFAOYSA-N 474.483 4.376 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)NC(=O)N(Cc2ccco2)C1=O 14881018 GORGNCGKLKOBMG-QHCPKHFHSA-N 461.921 4.215 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 15070401 VARCDRUKLDAGJC-ZBLYBZFDSA-N 468.569 4.123 0 50 JIAA Cc1cccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)c1 15071914 KYGDFKVQOWWWHG-UHFFFAOYSA-N 457.549 4.295 0 50 JIAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(C)=O)cc12 19798547 JIKUAPOTOHLGPW-UHFFFAOYSA-N 463.534 4.130 0 50 JIAA COc1cc(OC)cc([C@H]2CC(c3ccccc3OC)=NN2S(=O)(=O)c2ccccc2)c1 225499165 OFTYGZLGASGVAD-HSZRJFAPSA-N 452.532 4.252 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccnn2C(C)C)cc1OC 263584847 BOKKUSDOWPFZGR-HNNXBMFYSA-N 476.485 4.401 0 50 JIAA biogenic Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCC[C@]3(C)Cc3ccc(F)cc3)c2)no1 1472580444 QVPHTRFXKJPSLQ-HSZRJFAPSA-N 457.527 4.160 0 50 JIAA COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526684 SJNDVJZYWOYYKG-UHFFFAOYSA-N 480.473 4.118 0 50 JIAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(c2ncc(C(F)(F)F)cc2Cl)CCCN1 1875242371 PAGHHOXMUJKHLY-QGZVFWFLSA-N 482.934 4.150 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 817244 OOOMXARLNDBTMQ-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 1074621 NMOBQNRWLXJTKP-UHFFFAOYSA-N 488.411 4.281 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cc(Cl)ccc1Cl 1140553 VYBZJUPZYXMVGF-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1171398 RTVNRJBCFZOEOH-UHFFFAOYSA-N 450.866 4.081 0 50 JIAA CC(=O)Nc1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c1 1452625 XVDBGTCAWMCQDM-INIZCTEOSA-N 459.786 4.058 0 50 JIAA C/C(=C(/CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N 4214970 AZJUFRDUYTYIHV-PTGBLXJZSA-N 490.585 4.378 0 50 JIAA in-man CCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1 9892198 UXFQTDYHXGFRCZ-VWLOTQADSA-N 459.565 4.078 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3cc(F)cc(F)c3)CCC(=O)N2)c2ccccc12 11789175 GKJOXIZKRVKWGA-SANMLTNESA-N 452.501 4.415 0 50 JIAA O=C(CCc1c[nH]c2ccccc12)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1 14531988 VSYUPOUTPADKLT-XMMPIXPASA-N 474.605 4.084 0 50 JIAA COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 225776829 VJJOROKROUTNLW-XOUADPBQSA-N 470.330 4.325 0 50 JIAA C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)C(=O)c1ccccc1 226386064 HQSZAYOBKOIGMH-IUBWAGBYSA-N 479.532 4.082 0 50 JIAA COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 253410002 MSKHVEPKWGDZGJ-XHCCPWGMSA-N 493.512 4.033 0 50 JIAA biogenic O=C(Nc1ccccc1C(=O)N1CCC[C@H](c2cc(O)n[nH]2)C1)c1cccc(Br)c1 2325823698 AXZYVWYBGIDRNO-HNNXBMFYSA-N 469.339 4.150 0 50 JIAA COc1cccc([C@@H](C(=O)O)N(C)C(=O)c2[nH]c3ccc(Br)cc3c2Cl)c1 2325824140 QPTMIJJDLUXIIC-KRWDZBQOSA-N 451.704 4.490 0 50 JIAA CC(C)(C)c1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 1115071 WEIBLBQJSJLJCK-UHFFFAOYSA-N 485.631 4.381 0 50 JIAA CCOC(=O)C1=C(CNc2ccc(OC(F)(F)F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 1424170 GXZQZWBDANBQPG-FQEVSTJZSA-N 463.456 4.485 0 50 JIAA Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCC3 2778325 ZTEINVRBALXHHD-VIFPVBQESA-N 473.908 4.154 0 50 JIAA NC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 2836491 IFOCYZWVGPNKEK-JOCHJYFZSA-N 495.560 4.360 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1Cl 2890471 BQJXLDBTEDHXAL-UHFFFAOYSA-N 470.931 4.089 0 50 JIAA CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccccc2C)CC1 8603280 LESPNVNABOKZRY-UHFFFAOYSA-N 465.619 4.113 0 50 JIAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3c[nH]cn3)CN(Cc3ccc4ccccc4c3)C2)cn1 14541236 JFVSWSRSTHJSEZ-JYFHCDHNSA-N 483.616 4.142 0 50 JIAA CCCNc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14745629 ILPZHIXPOAMXFU-NRFANRHFSA-N 464.566 4.395 0 50 JIAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 248333740 KJVFMRINPFJAGF-CEPWQRBCSA-N 488.584 4.363 0 50 JIAA Cc1cn2cc(CNC(=O)c3ccc(CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)nc3O)nc2s1 253526368 QIIFUXYUQAVNGT-KOSHJBKYSA-N 453.612 4.135 0 50 JIAA O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1128909 BDDWBCKYFIVZEL-UHFFFAOYSA-N 473.392 4.151 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)c1ccc(C)cc1 2881866 RUAXMUDIPPQGLD-UHFFFAOYSA-N 466.559 4.349 0 50 JIAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)CCC(=O)c1ccccc1)C2 11786252 SHMACBRDOKSBSR-UHFFFAOYSA-N 487.625 4.346 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3csc(C)n3)CC2)N(C)C(=O)CC(C)C)c1 11867991 LQNNISQYZYHBCB-DEOSSOPVSA-N 471.667 4.357 0 50 JIAA CSc1ccc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)cc1 11880380 QIFQEHYOTHTFIS-HHHXNRCGSA-N 495.620 4.343 0 50 JIAA COc1cccc(-n2cc(CNC(=O)CN3Cc4ccccc4O[C@H](c4ccccc4OC)C3)cn2)c1 14951838 XIRVXRLYSHUJPP-NDEPHWFRSA-N 498.583 4.142 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H](C)CCCC(C)(C)O)c2C2CC2)n1 15001193 PHSVEXOIBZWVPH-QGZVFWFLSA-N 463.582 4.275 0 50 JIAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1)c1n[nH]c(=O)c2ccccc12 165495447 PSEVCZLDOHBBMR-PVEXLDMASA-N 498.495 4.089 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)CC2)c(C)c1 169760328 XVXOEJDNIHIEBW-XMMPIXPASA-N 450.970 4.387 0 50 JIAA CCN1C(=O)[C@]2(c3cc(Cl)ccc31)[C@H](C(=O)Nc1cc(OC)ccc1OC)C[C@@H]1CCCN12 227021369 MEJAFJGVDROWMR-GIIVHJRKSA-N 469.969 4.042 0 50 JIAA C[C@@H]1CN(c2ccc(NC(=O)C(=O)N3CCC[C@@H](c4cc5ccccc5[nH]4)C3)cc2F)C[C@@H](C)O1 918291382 ZXQBTOYLWVDJFB-QWFCFKBJSA-N 478.568 4.265 0 50 JIAA CCCCCOc1cc(C)c(C)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 1776003702 AFYITMYGFBEXRK-UHFFFAOYSA-N 457.596 4.471 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nc(-c4ccccc4)cs3)CCSCC2)o1 1776111871 VNAQIZXVRIJRNM-UHFFFAOYSA-N 470.616 4.291 0 50 JIAA COC(=O)C1(c2ccc(Br)cc2)CCN(S(=O)(=O)c2cc(C)c(F)c(C)c2)CC1 1875333581 CIIVCPWHNPVQQQ-UHFFFAOYSA-N 484.387 4.101 0 50 JIAA O=C(Nc1ccc(-n2ccnc2O)cc1)c1ccc(C(=O)Nc2ccc(-n3ccnc3O)cc2)s1 2325717130 LEXYHZUFYUPQBK-UHFFFAOYSA-N 486.513 4.035 0 50 JIAA CCn1cnc(S(=O)(=O)Nc2ccccc2Oc2cccc(I)c2)c1 2325824154 RESVHGBLPZLEAS-UHFFFAOYSA-N 469.304 4.101 0 50 JIAA Cc1c(C(=O)N2C[C@H]3CC(NC(=O)c4sc5nccn5c4C)C[C@@H]3C2)csc1Br 2325876411 UQGSEOHWYQCROA-CHWSQXEVSA-N 493.452 4.117 0 50 JIAA CCOc1ccc(CCNC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1OCC 973935 SUGLPYVQCVIDCZ-UHFFFAOYSA-N 471.557 4.220 0 50 JIAA CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)cc1OCC 1072738 HKWOUOANLQJXAO-UHFFFAOYSA-N 489.421 4.014 0 50 JIAA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 1130100 DTUTVHUIQBMULQ-UHFFFAOYSA-N 461.873 4.214 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 1171413 QDSVOISMEOHANE-UHFFFAOYSA-N 498.601 4.472 0 50 JIAA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 9057553 FCADUZZDRRVSDH-QGZVFWFLSA-N 458.967 4.421 0 50 JIAA COc1cccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 11790241 VXSREWYVSJGMSS-HHHXNRCGSA-N 490.629 4.054 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)CCC(=O)N2)c(F)c1 11912117 KFHYPGNGQVUOCJ-GJZUVCINSA-N 482.531 4.185 0 50 JIAA Cc1oc(-c2cccc(NC(=O)C3CCOCC3)c2)nc1CNC(=O)CCc1cccs1 12133874 OZUNCAHTEFAKTG-UHFFFAOYSA-N 453.564 4.326 0 50 JIAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 12152665 DKNLVUQEHMXAAJ-NDEPHWFRSA-N 463.622 4.139 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)[C@@H](c2ccccc2)C2CCCC2)CC3)CC1 12282257 QCPBDBHKDLTXFZ-DQEYMECFSA-N 495.664 4.326 0 50 JIAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)[C@@H]2CCCO2)cc1 14992809 GUJWPIGVCWBZER-DEOSSOPVSA-N 479.577 4.034 0 50 JIAA Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)CN1C[C@H](c2ccccc2)CC1=O 14997718 APMQFUQTTFCUHO-JOCHJYFZSA-N 488.588 4.267 0 50 JIAA O=C1c2cccc(N3CCN(Cc4ccccc4F)CC3)c2C(=O)N1CCc1cccc(F)c1 15008097 GKCLCPUCKJFZMX-UHFFFAOYSA-N 461.512 4.126 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)sc2c1CCN(C(=O)CCC(C)C)C2 15069485 VLHPTBRHCGVQKJ-UHFFFAOYSA-N 482.599 4.104 0 50 JIAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 22130619 XPVOBFOQINMSSN-UHFFFAOYSA-N 474.332 4.488 0 50 JIAA CC(C)(C)OC(=O)N1CC[C@@H](COc2ncc(Br)cc2I)C1 38534067 XHCNPPGHZLIEMA-SNVBAGLBSA-N 483.144 4.085 0 50 JIAA in-vitro Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101466863 LETDXSFPDQQEST-RZTYQLBFSA-N 483.351 4.349 0 50 JIAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169759699 FZLMYGXYLCXXMP-XMMPIXPASA-N 450.970 4.202 0 50 JIAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229804485 NQPPPVRLHXBNOG-ISJGIBHGSA-N 474.513 4.241 0 50 JIAA COc1cc(OC)c(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)c(OC)c1 299795042 MAUVJDLGPORRRA-QGZVFWFLSA-N 471.627 4.295 0 50 JIAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(c2nc3ccc(Cl)cc3s2)CCCN1 1875241115 OEMZIUZNTNQZTI-GOSISDBHSA-N 471.026 4.346 0 50 JIAA Cc1cc(C(=O)N2C[C@H](CNC(=O)c3cccc(OC(F)F)c3)C[C@@H]2C)c2ccccc2n1 1875325724 AJBXABHIBBJVEV-IRXDYDNUSA-N 453.489 4.425 0 50 JIAA CC[C@@H](CNC(=O)NCCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)Oc1ccccc1F 1875326169 CVXZZPJLKPKSGN-CTNGQTDRSA-N 491.629 4.088 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccccc2)cc1 786640 XPYLUWPAMMTRAJ-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccncc2)cc1 1088258 JXDBKTKAUPZRAX-UHFFFAOYSA-N 459.531 4.140 0 50 JIAA COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 1112426 ZIUFWQDIQUVPGE-INIZCTEOSA-N 473.558 4.301 0 50 JIAA COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1170156 HXZPUVQJLJUMMS-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA Cc1cc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)ccc1Br 2993146 NIGMBNHCYWDHRE-UHFFFAOYSA-N 466.184 4.469 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccccc1 8830832 RAMJSBHIKWTNEZ-UHFFFAOYSA-N 470.616 4.189 0 50 JIAA C[C@@H](C1CCN(C2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)CC1)N1CCOCC1 11790133 RGDGVHBUTZLZBK-QFIPXVFZSA-N 468.686 4.217 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccncc3)c3ccccc3C)CCC(=O)N2)cc1OC 11790433 LQMKBIGAORPVPY-URLMMPGGSA-N 487.600 4.285 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1ccc(-n3cccn3)cc1)C2 12152890 QZRGHYMWTIDKMB-MDZDMXLPSA-N 483.597 4.165 0 50 JIAA CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 12279324 YGHKRHMTOWTAEE-NRFANRHFSA-N 461.562 4.039 0 50 JIAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c1=O 14988085 OUDGETRWWYGHFF-NRFANRHFSA-N 476.499 4.064 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3c(CCc4ccccc4)n(C[C@@H]4CCCO4)c(C)cc3=O)CC2)cc1 15001565 SBMBCZNOMUEQPU-MHZLTWQESA-N 499.655 4.392 0 50 JIAA O=C(NCCCN1CCCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20644062 UZZPIJHVKRFWSO-UHFFFAOYSA-N 485.053 4.383 0 50 JIAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3cccs3)C2)cc1 170618259 LZWZNVDDDCEMJG-IBGZPJMESA-N 496.035 4.313 0 50 JIAA CCOc1cc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccccc2)ccc1OC 245255441 IDYYJYLHGWKDAH-ZEQKJWHPSA-N 464.587 4.396 0 50 JIAA COc1ccc2c(C)c(CC(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)c(=O)oc2c1OC 253407929 KHJOBICTWSKBSP-FQEVSTJZSA-N 461.518 4.291 0 50 JIAA biogenic CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3)CC2=O)cc1 334161391 AQFMTGPJZSWLOJ-RBBKRZOGSA-N 471.557 4.395 0 50 JIAA CCc1ccc(C(=O)Nc2sccc2C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1 919400152 UUOZBNVPUUWRSV-UHFFFAOYSA-N 493.585 4.125 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1OC 667369 KOCZLCJQVJKXJY-UHFFFAOYSA-N 472.588 4.260 0 50 JIAA CCOc1cc(C2C(C(=O)OC)=CN(c3ccc(C)c(Cl)c3)C=C2C(=O)OC)ccc1O 1108238 JTQQJMGBFCJBIT-UHFFFAOYSA-N 457.910 4.470 0 50 JIAA CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)nc2s1 8607181 GBYYPDNMWHXIMI-UHFFFAOYSA-N 476.558 4.203 0 50 JIAA Cc1cccc2nc(CCNC(=O)c3cn(C4CCCCC4)cc(C(=O)NC(C)(C)C)c3=O)[nH]c12 12246320 VVOQIURPPUGTMV-UHFFFAOYSA-N 477.609 4.039 0 50 JIAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1 12283237 JEHVSWQXFUSSLY-QHCPKHFHSA-N 472.626 4.334 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14747062 NLYHYGOYVZEPNE-FQEVSTJZSA-N 452.599 4.228 0 50 JIAA CCn1cc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c(C(=O)NCCOC)n1 20215280 PJEMVFDNAJTLJW-UHFFFAOYSA-N 477.952 4.400 0 50 JIAA CC[C@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 20910038 UPXCCRSJGUVCCH-VWLOTQADSA-N 453.602 4.410 0 50 JIAA COc1ccc([C@@H]2[C@@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253410096 MVQUCZQSOGSQBX-HVLDEAOBSA-N 475.633 4.329 0 50 JIAA biogenic Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4cccc(C(N)=O)c4)cc3)C2)cc1 1435052763 KXSJYBMHCRXZBJ-NRFANRHFSA-N 457.530 4.377 0 50 JIAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1I 724594 YLUSOUKZBRFSTB-UHFFFAOYSA-N 450.223 4.437 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 817278 NMLHSPMJASFXMU-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)cc1 1073983 OIGAIEUMRHACQA-UHFFFAOYSA-N 451.935 4.133 0 50 JIAA Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 1131455 QYPRDZAPFQVJAV-HYARGMPZSA-N 474.900 4.216 0 50 JIAA CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc3c2=O)o1 2124332 LBNUFSCUZUOCIX-ZDUSSCGKSA-N 471.462 4.048 0 50 JIAA biogenic O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2778282 MTNYHNKVFOPBJL-UHFFFAOYSA-N 468.430 4.457 0 50 JIAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2857674 NLVNSGRCKCXQTP-UHFFFAOYSA-N 486.977 4.192 0 50 JIAA CCn1c(CNC(=O)c2ccccc2Br)nnc1SCCOc1ccc(OC)cc1 2867057 GRNFHMCMQHLDNG-UHFFFAOYSA-N 491.411 4.170 0 50 JIAA CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 3976838 ULXXDDBFHOBEHA-CWDCEQMOSA-N 485.947 4.390 0 50 JIAA fda COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N(C)CCOc2ccc(C)cc2)c(OC)c1 12098591 JIMQREDZCVIGPU-XMMPIXPASA-N 452.595 4.152 0 50 JIAA CN(Cc1cc2c(cc1Cl)OCO2)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 14982206 BFSDROFBSXBRSM-GOSISDBHSA-N 488.013 4.159 0 50 JIAA COc1ccc(-n2c(CNC(=O)Cc3ccc4c(c3)OCO4)nnc2SCc2ccccc2)cc1 14983485 DSHZILGMYBVWCG-UHFFFAOYSA-N 488.569 4.156 0 50 JIAA O=C(NCC1(c2ccccc2)CCCC1)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 19110838 OJMQJTOWZYJGIY-UHFFFAOYSA-N 472.589 4.479 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1cccs1 101208272 HEYKRGUQMNOOPC-ZIAGYGMSSA-N 465.358 4.470 0 50 JIAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccccc2F)C1 299770462 SOTMLHXIZFOOKT-MYUZEXMDSA-N 466.528 4.310 0 50 JIAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3)CC2=O)cc1 334161389 AQFMTGPJZSWLOJ-IFMALSPDSA-N 471.557 4.395 0 50 JIAA O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cc(Cl)c(Br)cc1F 1475482678 LAUOIXMOFLCRTA-QGZVFWFLSA-N 458.736 4.407 0 50 JIAA CN(C)C[C@H]1[C@H]2CN(C(=O)c3csc(-c4ccc(C(F)(F)F)cc4)n3)C[C@]23CC[C@H]1O3 1704344546 SJQOTMMPKLLFAI-LTVCHDBBSA-N 451.514 4.010 0 50 JIAA O=C(N[C@@H]1CCCC12CCN(C(=O)c1cc(-c3ccccc3)ccn1)CC2)c1ccc(O)nc1 1875361089 PGSKFXDABCQFTL-HSZRJFAPSA-N 456.546 4.054 0 50 JIAA CC[C@H](CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@]1(COC)C=CCC1)c1ccc(OC)cc1 2325877262 NLUFXQCRPGUJPX-FWEQPSOZSA-N 476.617 4.460 0 50 JIAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 835626 LYGMCUXDSCMQOU-UHFFFAOYSA-N 485.403 4.229 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)no1 935642 HLTQWAJDMASTCF-HNNXBMFYSA-N 463.943 4.460 0 50 JIAA COc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)c1 1108410 MVGDSLFCWNZYNR-HXUWFJFHSA-N 488.013 4.335 0 50 JIAA COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 2508867 UUXNBZNLYVYDOS-QHCPKHFHSA-N 480.542 4.014 0 50 JIAA CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc12 2840653 MZBTZINPDNJENA-UHFFFAOYSA-N 466.493 4.402 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(C)cc2)c2ccc(C)cc2)cc1 2989253 ZTIGVQHFSJEDCT-UHFFFAOYSA-N 484.643 4.416 0 50 JIAA CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@@H](O)CN3CCCCC3)c(Br)ccc12 6599788 HZLDURYLMPYURC-AWEZNQCLSA-N 499.427 4.025 0 50 JIAA CO[C@@H](C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1)c1ccccc1 11782279 IVXFURZMQHBKIR-MUUNZHRXSA-N 487.600 4.234 0 50 JIAA CN(Cc1cccc(OC2CCN(C(=O)c3cccc(Cl)c3)CC2)c1)Cc1cnccn1 11813167 CHQJIJMYLXZAPW-UHFFFAOYSA-N 450.970 4.446 0 50 JIAA CC[C@@]1(C2CCN(Cc3cc4ccccc4o3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12020010 DZHNWISSFKTNQT-DWACAAAGSA-N 489.572 4.185 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(OC)cc2)c2c(c1)ncn2CCc1ccccc1 12051017 MHOQWUZJBKZCCJ-LJQANCHMSA-N 486.572 4.364 0 50 JIAA CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN(C)[C@H](C)c1cc(-c2ccccc2)[nH]n1 12150377 NDFWDIIONWMNES-GOSISDBHSA-N 487.560 4.403 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3ccc(F)cc3)CC2)N(C)C(=O)c2cccnc2)c1 12245691 CDVXSCXHFLCDNU-MHZLTWQESA-N 489.591 4.394 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3cc(OC)ccc3F)cc12 14535323 CXKCYLNIHVPCOK-UHFFFAOYSA-N 486.544 4.214 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(NC(C)=O)cc3)cc12 14537511 DTCCDCKXRNNRLY-UHFFFAOYSA-N 495.580 4.024 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)CCc3ccco3)CC2)N(C)C(=O)c2cccnc2)c1 14962866 FEHCSHJQZGPEFI-SANMLTNESA-N 475.589 4.238 0 50 JIAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 14993929 APZMQYDESKJAEE-QHCPKHFHSA-N 460.509 4.269 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(C/C=C/c4ccccc4)CC3)c2C1=O 14997777 ZVFVSQYOOHUUNV-MBNRZODZSA-N 458.587 4.336 0 50 JIAA CN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 15069558 AFMZVCYDFHQLQU-BKMJKUGQSA-N 487.063 4.360 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N(CCc3cccs3)C(=O)Nc3ccccc3)C2=O)cc1 16382841 UGANRDBIOHOKRG-JOCHJYFZSA-N 491.569 4.334 0 50 JIAA Cc1nn(C)c(Cl)c1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 55054609 XTRXXWWQVXNDNZ-UHFFFAOYSA-N 482.028 4.215 0 50 JIAA COc1ccc(C(=O)c2coc3ccc(OCC(=O)N4CCn5c4nc4ccccc45)cc23)cc1 226848445 ZCGOJSMQDYGJMW-UHFFFAOYSA-N 467.481 4.448 0 50 JIAA O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239338843 LHRMFJZPFVEABP-ZFGLVRGFSA-N 492.369 4.019 0 50 JIAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OCC(N)=O 409415448 JHMPQQHCPKCXOS-LJQANCHMSA-N 473.504 4.176 0 50 JIAA COc1ccc([C@H](CC(=O)NC[C@@H](c2ccco2)N2CCCC2)c2cc3c(cc2O)OCO3)cc1 824654013 AKGUXCDFIYEMOR-UNMCSNQZSA-N 478.545 4.198 0 50 JIAA biogenic COC(=O)c1cc(NC(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)OC(C)(C)C)ccc1Cl 1875309155 UVUXJBKZRBAFDJ-FPOVZHCZSA-N 487.984 4.090 0 50 JIAA CC(C)(C)OC(=O)NCc1cn(-c2cccc(CNC(=O)c3cc(-c4cccc(F)c4)no3)c2)nn1 1875319753 QCHFKYLHGAQSPT-UHFFFAOYSA-N 492.511 4.016 0 50 JIAA CC(C)C[N@]1C[C@@H]1COc1c(I)cccc1-c1nc(-c2ccncc2)no1 1875320376 APAZZCOKZPUNHA-SGANQWHYSA-N 476.318 4.122 0 50 JIAA CC[C@@](NC(=O)c1cc(Br)ccc1I)(C(=O)O)c1ccccc1 2325875752 BCZMBNAMTIKTTC-KRWDZBQOSA-N 488.119 4.174 0 50 JIAA FC(F)(Cl)Oc1ccc(Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1 718756 XWFQRSJMPCQETL-UHFFFAOYSA-N 462.888 4.232 0 50 JIAA CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 1144377 HGWAMUCPKUJHMN-UHFFFAOYSA-N 485.816 4.062 0 50 JIAA O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)Nc2ccccc2)c1 1196606 YELOIGRJIUWBMO-UHFFFAOYSA-N 475.320 4.200 0 50 JIAA CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 1218791 BWUVCXMPVKXJHD-KRWDZBQOSA-N 474.797 4.276 0 50 JIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 1456994 RFHZCULYYVVVDE-IRXDYDNUSA-N 465.377 4.289 0 50 JIAA CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 2064783 UYCAQZXDAVCBFQ-FQEVSTJZSA-N 452.576 4.466 0 50 JIAA COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2487029 ILFVRCNOSVMPSZ-XMMPIXPASA-N 496.585 4.114 0 50 JIAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 2835425 LVBGPNCMVSVGBZ-UHFFFAOYSA-N 485.831 4.306 0 50 JIAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1 3656294 DWGNBMJWISPEPB-UHFFFAOYSA-N 458.341 4.250 0 50 JIAA CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCc3ccc(Br)cc3)CC2=O)cc1 9591748 QSBLNIIUGYVCPY-KRWDZBQOSA-N 460.324 4.111 0 50 JIAA COC(=O)c1cc(CNC(=O)CCc2cccnc2)cc(NC(=O)c2ccccc2Cl)c1 11790149 JWZNDPUYSCVERC-UHFFFAOYSA-N 451.910 4.023 0 50 JIAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccc3c(c1)OCO3)C2 12078459 UVLBXEOHZWZCBJ-JOCHJYFZSA-N 498.988 4.294 0 50 JIAA CSc1ccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1 12122602 GLPFOBMLPMWBSH-HXUWFJFHSA-N 453.612 4.169 0 50 JIAA CCc1nc2cc(N)cc(C(=O)NCc3cccc(OC(F)(F)F)c3)c2n1CCCOC 12246142 OFSYUBOATBLPHR-UHFFFAOYSA-N 450.461 4.046 0 50 JIAA C[C@H](CCc1c[nH]c2ccccc12)N1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C 14753707 RKNCWBHHUYNADJ-OAQYLSRUSA-N 458.606 4.460 0 50 JIAA COCCN(Cc1cc2cc(OC)c(OC)cc2nc1N1CCOCC1)C(=O)c1cccc(Cl)c1 14963850 QRCNUGRXVBSJHM-UHFFFAOYSA-N 499.995 4.031 0 50 JIAA CN1CCN(C(=O)c2cc(I)ccc2NC(=O)c2cccc3ccccc23)CC1 16286369 KWUHYPMSBXVAFQ-UHFFFAOYSA-N 499.352 4.084 0 50 JIAA CCOC(=O)c1sc(NC(=O)Nc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2C)nc1C 17179710 QPUVZBYMENJCDU-UHFFFAOYSA-N 495.608 4.146 0 50 JIAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 35862924 GLVKZFSODHMMEG-OAQYLSRUSA-N 471.673 4.440 0 50 JIAA CCC[C@H](C)NC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 248261866 MROZLEAWPZWQTH-RNHNHXFSSA-N 482.577 4.036 0 50 JIAA CC1CCN(C(=O)c2ccc(NC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)cc2)CC1 918172758 FYQJUUQXIDEVKG-UHFFFAOYSA-N 482.540 4.216 0 50 JIAA COc1ccc2c(c1)[C@H](NC(=O)c1cccc(N=c3cncc[nH]3)c1)CCN2C(=O)OC(C)(C)C 1875351525 ZJLWCHGTBMJTIR-OAQYLSRUSA-N 475.549 4.267 0 50 JIAA O=C(NS(=O)(=O)c1cccc(Cl)c1Br)c1ccccc1C(=O)c1ccccc1 2325853027 AVLNLXBEIOVQJM-UHFFFAOYSA-N 478.751 4.452 0 50 JIAA Cc1c(C(=O)Nc2ccc3ncn(-c4ccccc4)c(=O)c3c2)nnn1-c1ccc2ncccc2c1 2325871493 NMCTZLVCDQPUSY-UHFFFAOYSA-N 473.496 4.075 0 50 JIAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1122966 BSOSLDZEXUMVNX-DQEYMECFSA-N 461.514 4.064 0 50 JIAA CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C(C)C)CC2)cc1 9229005 IPDZGPXZVUOEKN-UHFFFAOYSA-N 467.591 4.487 0 50 JIAA O=C(Nc1ccccc1C(=O)O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 10109666 BLZJEJVSFMTFRF-UHFFFAOYSA-N 475.320 4.200 0 50 JIAA C[C@H](c1ccon1)N(C)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 11782968 SYWBTRPUIIUQSJ-GOSISDBHSA-N 478.593 4.429 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)CCc3cccs3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11913138 ZBGFYJGZWRJOMY-AREMUKBSSA-N 482.650 4.241 0 50 JIAA CC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 12247878 IMRIJCFMZBNTDC-RUZDIDTESA-N 460.626 4.328 0 50 JIAA O=C(CSc1n[nH]c(=O)n1C1CCCCC1)Nc1ccccc1C(=O)Nc1ccccc1 12376737 ZMVPWCJZZHZUDT-UHFFFAOYSA-N 451.552 4.060 0 50 JIAA O=C(OCc1ccco1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 12659281 ULGZUTIIRIMTCV-ZDLGFXPLSA-N 470.275 4.285 0 50 JIAA CC(C)c1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccco2)n1 14975755 BEZFYRWDAYLAAG-HXUWFJFHSA-N 456.550 4.050 0 50 JIAA O=C(c1cccs1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20775321 STMGHSKUGRYBRM-RUZDIDTESA-N 490.673 4.392 0 50 JIAA NC(=O)c1ccc(OCCCN2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857688834 IKZVFCIEMBWYKO-VWLOTQADSA-N 493.648 4.043 0 50 JIAA Cc1noc([C@@H]2CCN(S(=O)(=O)c3ccc(NC(=O)[C@@H]4[C@H](C=C(Cl)Cl)C4(C)C)cc3)C2)n1 1857799168 POENQSJHTVCOCS-SKDZVZGDSA-N 499.420 4.086 0 50 JIAA O=C([C@H](F)Oc1ccc(Cl)c(F)c1)N1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875333677 HFYCWMTXHQSYCG-MGPUTAFESA-N 483.302 4.451 0 50 JIAA COC(=O)C1(C2(O)CCN([C@@H](C)c3nc(C)c(-c4ccc(Cl)cc4)o3)CC2)CCOCC1 1875334242 HBLWMBAOYMOFGK-KRWDZBQOSA-N 462.974 4.161 0 50 JIAA O=C1COc2ccc(S(=O)(=O)Nc3cccc(-c4ccccc4OC(F)(F)F)c3)cc2N1 2325727720 ZEQBVRIBVYGZIC-UHFFFAOYSA-N 464.421 4.384 0 50 JIAA COc1ccc([C@H](CN(C)C)NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 2325850102 LXZGPPROEZTCEG-NRFANRHFSA-N 467.957 4.420 0 50 JIAA O=C(OCc1nc2ccc(Cl)nc2[nH]1)c1nnn(-c2ccc(Br)cc2)c1C1CC1 2325870740 MUHXMMFSHPZUMG-UHFFFAOYSA-N 473.718 4.189 0 50 JIAA COc1cccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4cccc(OC)c4)cccc23)c1 2890696 HJGISOVWKKFQMP-UHFFFAOYSA-N 498.582 4.459 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1 6038810 VNQFXKILOOTCRV-UHFFFAOYSA-N 469.632 4.111 0 50 JIAA COc1ccc(NS(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)cc2C)cc1 8870952 BTTUPTTUROFTAW-UHFFFAOYSA-N 474.604 4.246 0 50 JIAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc(OC)c1OC 9559805 FDEZCCRQRMPFOB-KRWDZBQOSA-N 479.529 4.497 0 50 JIAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1 11909981 RVTCQBUXMXZTLO-QFIPXVFZSA-N 470.621 4.252 0 50 JIAA CCc1ccc(CN(C)C(=O)C[C@@]2(c3ccc(OC)cc3)CC(=O)N(C3CCCC3)C2=O)cc1 12055221 FBIPDZHAWRFCMV-NDEPHWFRSA-N 462.590 4.246 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCCc3nc(-c4ccccc4)cs3)CCC(=O)N2)c(F)c1 12204584 PQKFWAASNVIINS-SANMLTNESA-N 481.593 4.288 0 50 JIAA O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 12330018 PVPPKVMECSRGCD-XMMPIXPASA-N 497.643 4.033 0 50 JIAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cccs3)CC2)c1 14961077 AGEGMJLEYCXPLS-JOCHJYFZSA-N 456.608 4.349 0 50 JIAA COc1ccccc1CNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 15069454 UKLIJIVSLSQQMT-UHFFFAOYSA-N 473.573 4.113 0 50 JIAA Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1 17888256 YOXALMGIRXSESP-UHFFFAOYSA-N 476.558 4.075 0 50 JIAA CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)ccc21 19853805 MDQORZBNUYZLGP-UHFFFAOYSA-N 463.603 4.330 0 50 JIAA CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1cccc(C(F)(F)F)c1 64859139 QLKKMIWGFNMQJQ-MSFLMLQWSA-N 483.571 4.166 0 50 JIAA in-vitro O=C(CCCCCn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252493735 NFLXABWWVFPOJM-VWLOTQADSA-N 480.572 4.328 0 50 JIAA FC1(F)CCC[C@H]1Cn1nc(-c2cncc(Br)c2)nc1CCOC1CCOCC1 1875349318 TYROGWQSBZBSPO-HNNXBMFYSA-N 471.346 4.276 0 50 JIAA O=C(CSCc1ccc(Br)cc1F)OCc1nnc(-c2cccc(O)c2)o1 1875354469 WXLRLHFZHYPVCM-UHFFFAOYSA-N 453.289 4.320 0 50 JIAA CSc1ccc(CN=c2ccc(C(=O)N3C[C@@H]4CN(c5ccccc5)C[C@H]4C3)c[nH]2)cc1C 2325825415 PDDFHCOGHCBVEB-GOTSBHOMSA-N 458.631 4.354 0 50 JIAA COc1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)cc1COc1ccc(Cl)cc1 653312 YLKJHCDPPBSFFC-FQEVSTJZSA-N 460.811 4.348 0 50 JIAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 846666 GPTAWZCCFLOKHS-UHFFFAOYSA-N 479.583 4.237 0 50 JIAA COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccccc1OCc1ccccc1 954710 ZQZMOFZJXAVBIS-XMMPIXPASA-N 468.517 4.188 0 50 JIAA CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 1064820 JHDVMHACQHXGAB-UHFFFAOYSA-N 461.950 4.311 0 50 JIAA CCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(Cl)c2Cl)n1C 2867059 GEEVOJQMUSLRNM-UHFFFAOYSA-N 494.404 4.433 0 50 JIAA COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cc(OC)ccc2OC)c1C 2880091 QCCRWTDEZHNCJQ-UHFFFAOYSA-N 474.560 4.355 0 50 JIAA COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1OC 9611667 NPKUIYLRQJUXHI-UHFFFAOYSA-N 480.586 4.280 0 50 JIAA COc1ccc(CCN[C@H]2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)cc1 12149138 DVKBTRCGWIRNRJ-FQEVSTJZSA-N 475.614 4.213 0 50 JIAA CCCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1 12373670 DOSRDJLTIXOJBL-UHFFFAOYSA-N 450.587 4.043 0 50 JIAA Cc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 14186019 NRHIGGQDPXBYBY-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA O=C(NCCCn1ccnc1)c1cc(NCc2ccsc2)cc(S(=O)(=O)Nc2ccccc2)c1 14746287 BCLIOEKRHKYHAZ-UHFFFAOYSA-N 495.630 4.178 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NC3CCCCC3)cc12 14749039 YLHPKKSSGZIRFD-UHFFFAOYSA-N 494.592 4.404 0 50 JIAA COCCN1C(=O)C[C@@](CC(=O)N(C)CC23CC4CC(CC(C4)C2)C3)(c2ccccc2Cl)C1=O 14882496 LQMUDAOMPUHUMS-VUCADHLHSA-N 487.040 4.048 0 50 JIAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1=O 14981494 ZFOQKHOTRJFVNI-VWLOTQADSA-N 472.589 4.093 0 50 JIAA Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 16946720 MWLVOGXFALTPIM-UHFFFAOYSA-N 473.602 4.285 0 50 JIAA CC[C@H](C(=O)NC[C@@H](C)Cn1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)c2c1CCC2 20607597 HCBKZKPOAJRTTN-BXUZGUMPSA-N 465.442 4.318 0 50 JIAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)C1 100626511 GCTCTCCGHMRODC-XDBZFTIUSA-N 473.573 4.352 0 50 JIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cccc(OC(F)(F)F)c4)C3)[nH]n2)cc1 169753813 QXWUGKFTFVMTMW-QGZVFWFLSA-N 460.456 4.383 0 50 JIAA Cc1c(F)cccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758755 GINXKDAZQWCXKR-HSZRJFAPSA-N 480.515 4.232 0 50 JIAA O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239338840 LHRMFJZPFVEABP-BLTUZGSGSA-N 492.369 4.019 0 50 JIAA O=C(NCCc1c[nH]c2cc(Cl)ccc12)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 745146581 LJXQFBCAISHPEP-UHFFFAOYSA-N 478.961 4.355 0 50 JIAA Cc1cc(C)cc(-n2c(SCCCOC(=O)NC(N)=O)nc3sc4c(c3c2=O)CCCC4)c1 1875315090 ICPUBAZUMNMXQO-UHFFFAOYSA-N 486.619 4.230 0 50 JIAA Cc1ccc(Cl)cc1C(=O)NC[C@H]1CCN(C(=O)c2ccnn2-c2ccccc2)C[C@@H]1C 1875326703 IJANIQFFNFWDLL-RBUKOAKNSA-N 450.970 4.362 0 50 JIAA CC(C)c1nn(C)c(Cl)c1C(=O)NC[C@H]1CCN1C(=O)[C@H](C)Oc1cccc2ccccc12 2325829056 ZKXVGUCBWUFJDH-FUHWJXTLSA-N 468.985 4.148 0 50 JIAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)cc1 1064709 LSGDNVOWNAIKGU-UHFFFAOYSA-N 496.994 4.349 0 50 JIAA CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1c1cc(OCC)ccc1OCC 1425287 AQCIODUDUDWKMC-QFIPXVFZSA-N 496.589 4.324 0 50 JIAA COc1ccc(Br)cc1[C@@H]1C(C(=O)OCC(C)C)=C(C)N=C2SCCC(=O)N21 2486137 XPVUKFWSLSKCND-GOSISDBHSA-N 467.385 4.307 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(F)(F)F)C1 2879199 MPQMBKDWMUUEJQ-HNNXBMFYSA-N 456.486 4.062 0 50 JIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1OC 3012461 NFSZSZUSFRMLAC-QFBILLFUSA-N 452.477 4.433 0 50 JIAA CCc1ccccc1NC(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1 4291072 WDVFZAGOTAFSKY-UHFFFAOYSA-N 462.546 4.256 0 50 JIAA COc1cc(-c2nnc3sc(-c4ccccc4I)nn23)cc(OC)c1OC 8706338 GQVFOQCGYUYENZ-UHFFFAOYSA-N 494.314 4.150 0 50 JIAA CC(=O)Oc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 8915513 BFDYZIMIEORNSJ-QFIPXVFZSA-N 450.516 4.006 0 50 JIAA Cc1ncc(Cc2ccccc2)c(C2CCN(C(=O)c3cn(C)c4ccccc4c3=O)CC2)n1 11813557 FFMNJWKQOVDYIG-UHFFFAOYSA-N 452.558 4.248 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N[C@H](C)Cc3ccccn3)c21 12183753 BNSZENYSXMESFM-QGZVFWFLSA-N 471.561 4.446 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1=O 12218359 CKDHUXLCSVZAPD-UHFFFAOYSA-N 499.055 4.307 0 50 JIAA O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1sc2ccccc2c1Cl 13306999 JMNWIICSHXLXLM-UHFFFAOYSA-N 471.387 4.481 0 50 JIAA COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 15017545 ZBJYRCMMFYEABF-IXCJQBJRSA-N 455.558 4.284 0 50 JIAA CN(C)c1cccc(NC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)c1 23130746 WGEGHQQIPZRSJK-BKMJKUGQSA-N 485.072 4.348 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCCCCC4)C3)c2C1=O 39442459 LTVMAKWWQZIULB-MSOLQXFVSA-N 466.607 4.119 0 50 JIAA CCOC(=O)c1ccccc1N1C(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@@H](/C=C/c3ccccc3)[C@@H]2C1=O 138385855 ACHCBYBCHFOCKE-LQDJBTOWSA-N 492.578 4.074 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226838309 PHLSBOHMJKEABJ-FQJHJXCSSA-N 452.485 4.388 0 50 JIAA COc1ccc(O[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)O[C@@H]32)cc1 228895736 QGMOSTNSEFFSBF-KZPPUNKBSA-N 462.498 4.396 0 50 JIAA CCOc1cc([C@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccccc2)ccc1OC 245255440 IDYYJYLHGWKDAH-BVAGGSTKSA-N 464.587 4.396 0 50 JIAA C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl 914431236 SCMLGVPMSXTUNC-UHFFFAOYSA-N 463.973 4.494 0 50 JIAA in-vitro COc1cc2nc(CSCC(=O)Nc3cccc(C(F)(F)F)c3)nc(O)c2cc1OC 1775970684 BGSOSHAOCVPYAK-UHFFFAOYSA-N 453.442 4.243 0 50 JIAA COc1ccc2cc(S(=O)(=O)NC3CCCCC3)ccc2c1S(=O)(=O)NC1CCCCC1 1049463 ROFDNQCHANKGJB-UHFFFAOYSA-N 480.652 4.070 0 50 JIAA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 1110361 YKIDITUAOCGLPD-UHFFFAOYSA-N 456.454 4.351 0 50 JIAA COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 2813090 NRSXNPWWMDFMBN-UHFFFAOYSA-N 450.988 4.383 0 50 JIAA CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1 2836501 XNOXUWMZZBGSJY-UHFFFAOYSA-N 450.351 4.478 0 50 JIAA Cc1nc(N2CCC(C(=O)N3CCNC(=O)[C@@H]3c3cccc(F)c3)CC2)nc2ccc(C(C)C)cc12 11880144 TWXKJIDSGNAURR-VWLOTQADSA-N 489.595 4.117 0 50 JIAA CCOc1ccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3ccc(OCC)cc3)cc2)cc1 13563683 LRKSENUDKSJTMB-PSWAGMNNSA-N 496.604 4.188 0 50 JIAA CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13760710 RBPFEPGTRLLUKI-UHFFFAOYSA-N 454.490 4.117 0 50 JIAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 13773774 HIAZNDOOINJJCF-XGZZNXQASA-N 482.964 4.256 0 50 JIAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C(Cl)=C/c1ccccc1)CC2 14975501 CQLVXSVRSHEGMC-SEDGDDRASA-N 464.013 4.226 0 50 JIAA O=C(c1ccc(I)cc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F 15745986 ZBEKRMRREMZJDL-INIZCTEOSA-N 494.638 4.446 0 50 JIAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)sc21 20616173 CWMSYRVVVQWPCG-UHFFFAOYSA-N 460.884 4.404 0 50 JIAA CCn1c(SCC(=O)N[C@@H]2COc3ccc(OC)cc32)nnc1[C@@H](C)Oc1cccc(Cl)c1 45068227 ZZBSLOMSYDLUEO-AUUYWEPGSA-N 488.997 4.442 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@@H]12 244986134 JHNDDECNWMYHER-BGCLXERISA-N 496.013 4.163 0 50 JIAA O=C(N=c1nc(Cc2ccc(F)cc2)[nH]o1)NCc1cc(Br)ccc1Br 1875335236 XVWXJFQWFMCIGZ-UHFFFAOYSA-N 484.123 4.068 0 50 JIAA Cc1ccc2cccnc2c1C(=O)N1CCC(CN(C)C(=O)c2ccnc(F)c2Cl)CC1 1875383058 DXFPGMSPTAKRCJ-UHFFFAOYSA-N 454.933 4.355 0 50 JIAA COc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 841965 RAOGVGOMACOOQI-UHFFFAOYSA-N 484.574 4.163 0 50 JIAA C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccccc2F)n1C 2841547 UVROLGAVSHOBGW-NSHDSACASA-N 482.368 4.483 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)n1 4417383 RHQQQCIKXZALBM-NVXWUHKLSA-N 469.394 4.424 0 50 JIAA CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 8400588 AWOOFIDIHRGLIB-BKUYFWCQSA-N 498.557 4.011 0 50 JIAA C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc2)C1 8857573 QQKPYUSBWULSHD-PMACEKPBSA-N 476.664 4.195 0 50 JIAA CC[C@]1(C2CCN(Cc3ccc4ncccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11787112 ZLYQREOAYPVLBQ-AREMUKBSSA-N 477.634 4.155 0 50 JIAA CCOc1ccc(CN2CC[C@@H](N3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)cc1 11913313 QNWKUSBOHJKMIR-AZGAKELHSA-N 495.664 4.060 0 50 JIAA COc1cccc(CNc2ncnc3sc(C(=O)N(C)Cc4cscn4)c(C)c23)c1OC 11997542 FIWUGARKEBWPBQ-UHFFFAOYSA-N 469.592 4.358 0 50 JIAA COc1ccc([C@@H](C)N(C)C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)cc1 12245094 XEZHQCUPFYVVQM-PUAOIOHZSA-N 488.506 4.483 0 50 JIAA C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc1c[nH]c2ccccc12 13389097 QDCNTRWYGPIPIJ-WZONZLPQSA-N 451.567 4.325 0 50 JIAA CCc1noc(C)c1C(=O)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14533714 HWWPKFSDYVCINW-UHFFFAOYSA-N 492.595 4.198 0 50 JIAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14743131 KPPFZCDCRLALPD-UHFFFAOYSA-N 460.603 4.281 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2cccs2)C1 14992610 GEIFQPONHIKRPE-QGZVFWFLSA-N 469.607 4.383 0 50 JIAA COC(=O)c1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1 18093675 BSKJXXDYSOEPLY-HSZRJFAPSA-N 457.555 4.350 0 50 JIAA Cc1cc(-c2ccc(OCC(=O)NCc3ccco3)c(CN3CCOCC3)c2)c2ccccc2n1 20598591 AHSJIQAKAZOLFS-UHFFFAOYSA-N 471.557 4.331 0 50 JIAA COc1ccccc1C1=NO[C@@H](C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)C1 20601985 JVKYHFQZXIYBCT-HXUWFJFHSA-N 458.440 4.399 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H]2CC(=O)c4ccccc42)O3)n1 20781139 HSWFZFRMXUXKPA-QAPCUYQASA-N 465.962 4.309 0 50 JIAA CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC 27645399 FIXJQRIEAIDXEN-YZQRPKQFSA-N 453.645 4.400 0 50 JIAA in-vitro O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1C1Cc2ccccc2C1 32553589 UNNYXMZKXJGNSN-FIPFOOKPSA-N 493.573 4.163 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 101931793 HLCQIQBDLSTGGY-BMHXQBNDSA-N 487.314 4.180 0 50 JIAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 245227583 KDNZJEKZVUAXBB-FOZARLDVSA-N 470.525 4.062 0 50 JIAA C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)C1=O 818526255 KZAIUTGQVQGAPG-PMGMQLNASA-N 483.543 4.006 0 50 JIAA CC[C@H](O)CCc1cn([C@@H]2CC[C@@H](C(=O)N[C@H](CC)c3ccc(Br)cc3)C2)nn1 2325822430 XEYSZXNADHFQPT-RZXSNQJFSA-N 463.420 4.353 0 50 JIAA CN1CCN(C)[C@H](CNC(=O)c2cc(/C=C/c3ccc(F)cc3)nc3ccc(Br)cc23)C1 2325855863 RVQMWNJYQBFMSW-AEVNEEFTSA-N 497.412 4.282 0 50 JIAA COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(=O)oc12 720109 CUXQMFGMYNKZSY-UHFFFAOYSA-N 460.408 4.462 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2ccc(Cl)cc2)cc1 1148215 SAKCVRGFAOKYCF-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 1163959 LPIOGYURPHQZRB-UHFFFAOYSA-N 481.412 4.420 0 50 JIAA CCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2 2822759 GIXBDZLLTCDMPN-QHCPKHFHSA-N 480.546 4.419 0 50 JIAA COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 3975663 JBPUGFODGPKTDW-SFHVURJKSA-N 452.467 4.009 0 50 JIAA world CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3(c4ccccc4)CC3)CC2)[C@H]1OCc1ccncc1 12037227 VQXWKFDVQIUFEA-IZLXSDGUSA-N 495.623 4.450 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CSC)cnc2n1CCc1ccc(OC)cc1 14740870 URVHZUYNHWMOOT-HNNXBMFYSA-N 470.595 4.196 0 50 JIAA CC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)NCC[C@@H]2CCCN2C)C1 14753861 DCUXDZSLJCBNNG-VWPQPMDRSA-N 469.592 4.279 0 50 JIAA Cc1c(C(=O)N[C@H](c2ccccc2)c2ccco2)sc2ncnc(NCCCN3CCOCC3)c12 15000367 FQFWJYDKPXWSAO-JOCHJYFZSA-N 491.617 4.246 0 50 JIAA CN(C(=O)C1CC1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1 15005368 MVRAZQAAYNJMLS-ILBGXUMGSA-N 480.555 4.353 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(C)cc(C)c2)cc1 15836181 HOSMSDPINSISGX-UHFFFAOYSA-N 491.657 4.152 0 50 JIAA CCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)n2)ccc1C 16648057 BCAHFXLTGYCWFK-UHFFFAOYSA-N 458.440 4.225 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)Cc3cnc4ccccn34)c21 20406963 ZDIVZZNXTVKRIW-UHFFFAOYSA-N 488.592 4.121 0 50 JIAA CC[C@H](C)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@H]1CCCc2ccccc21 252517922 VESLCLUEDPOBHS-QFMFQJCFSA-N 479.621 4.380 0 50 JIAA biogenic COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CC3)c1c(O)ccc2c(C(F)(F)F)cc(=O)oc12 1857526680 RWNKTNQCVSCFBQ-OAHLLOKOSA-N 485.414 4.083 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 857978 FBQYOBOFHMLBJL-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 2957235 SACNUUJXLDWWFF-LDADJPATSA-N 455.264 4.150 0 50 JIAA CCOc1cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2989489 OOAXJTZGJWEVLF-STZFKDTASA-N 479.510 4.206 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1OC 9046690 UMMIXMGXMYEEQN-OAQYLSRUSA-N 493.560 4.374 0 50 JIAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4cc(C)cc(C)c4)CC3)C2=O)c1OC 11782346 SDJZNIUZNMRIQH-MHZLTWQESA-N 465.594 4.043 0 50 JIAA COc1ccc(OC)c(C(=O)N2CCC(Oc3cc(CN(C)C(C)C)ccc3OC)CC2)c1 11871941 FKBCMZFMZHXPOT-UHFFFAOYSA-N 456.583 4.236 0 50 JIAA Cn1c(C2CCC2)nc2cc(C(=O)NCCc3c[nH]c4ccccc34)cc(NC(=O)[C@H]3CCCO3)c21 11913225 ANCQTYKPZJQGCW-XMMPIXPASA-N 485.588 4.412 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4ccc(C)cc4)C3)CCC(=O)N2)cc1OC 12160317 FXXHPDLIVCRKPV-RNWIMVQKSA-N 494.632 4.301 0 50 JIAA COc1ccc(OC)c(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)c1 12205007 WLTCZLVANGLSFG-UHFFFAOYSA-N 458.559 4.313 0 50 JIAA O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CCC(N2CCCCC2)CC1 12213269 WRIPUEMVIVDPCI-UHFFFAOYSA-N 474.584 4.436 0 50 JIAA O=C(CCc1nc2cc(F)ccc2[nH]1)NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1 12218612 LNMMTFZSPZTCGP-VWLOTQADSA-N 458.537 4.387 0 50 JIAA CN(Cc1nccs1)C(=O)c1cc(NCc2cc3ccccc3o2)cc(S(=O)(=O)N(C)C)c1 14532972 RGLDQOCQXNUALE-UHFFFAOYSA-N 484.603 4.024 0 50 JIAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NC3CCOCC3)cnc2n1CC(C)C 14733049 OHFCBKCATPJPLV-UHFFFAOYSA-N 464.566 4.251 0 50 JIAA Cc1noc(C)c1CC(=O)NC[C@H](C)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55225016 NYKUAIPCNXOFLO-IBGZPJMESA-N 497.039 4.393 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccs1 238881833 BKHDLVDPPNPVOY-ZLAVIKKFSA-N 466.609 4.176 0 50 JIAA C[C@H]1CCCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H](C)[C@@H]4C)cccc23)[C@H]1C 244764041 PADXEBZWMAZOEB-YRPNKDGESA-N 478.680 4.458 0 50 JIAA Cc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1C 253425511 DBLOROFRNWRQAB-QHCPKHFHSA-N 483.615 4.215 0 50 JIAA Cc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3cccc(N4CCCC4=O)c3)O2)CC1 12055396 LNILAAKWDFQVGD-RUZDIDTESA-N 461.606 4.065 0 50 JIAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCN(c5ccccc5O)CC4)c(C)c23)c1 12078674 KITLLKXYNYHLPC-UHFFFAOYSA-N 489.601 4.288 0 50 JIAA O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CCN(C2CCCCC2)CC1 14993712 FYJBYDUYBVDTEY-UHFFFAOYSA-N 474.584 4.436 0 50 JIAA CCCC[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(C)cc1)C(=O)O 15822153 MECXQUUFIMHGJO-YFQSIASUSA-N 473.367 4.288 0 50 JIAA COc1ccc(CCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 16309648 BKFHOWPGIZOBGX-UHFFFAOYSA-N 466.603 4.175 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@H](C)NC(=O)c1ccc(F)cc1 16448917 CQOGOUDDJIPVPY-AWEZNQCLSA-N 473.599 4.381 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3F)c2=O)=N1 16713555 HXKDQHZGPSZVCR-YJADQXIJSA-N 490.581 4.179 0 50 JIAA CCN1CCC[C@@H]1CNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 20774873 IWKOBMFDDZMHNI-JOCHJYFZSA-N 461.610 4.202 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)c1 39500568 ZSBKVMKMDDIVHE-UNMCSNQZSA-N 489.616 4.009 0 50 JIAA CC(C)n1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc2ccccn2)c2ccccc21 263587531 HVRMXECFAVQOLL-QFIPXVFZSA-N 450.583 4.412 0 50 JIAA N=c1nc(-c2ccccc2)c(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c[nH]1 1857703161 WUWRQNKGTCKSQH-XMMPIXPASA-N 485.632 4.268 0 50 JIAA CCN1CCN(Cc2ccc(CNC(=O)N[C@H](CCO)c3cc(Cl)cc(Cl)c3)cc2)CC1 1875327172 SSACRHQTEIKLFI-HSZRJFAPSA-N 479.452 4.054 0 50 JIAA Cc1nnc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1Cc1ccc(OCC(F)(F)F)cc1 1875333335 OXGXLXICZLGWFP-UHFFFAOYSA-N 483.498 4.326 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(OCC)ccc1Br 1159356 KKKRZTZYMKADNJ-IBGZPJMESA-N 461.381 4.341 0 50 JIAA COc1ccc(NC(=O)c2c(NC(=O)Cn3c(=O)oc4ccccc43)sc3c2CCC3)cc1 2861271 HJVACQBKQJNSER-UHFFFAOYSA-N 463.515 4.044 0 50 JIAA Cc1ccc(CN2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)s1 11783217 OMOQZDLJXWGLDG-NDEPHWFRSA-N 488.657 4.440 0 50 JIAA CN(C)CC(C)(C)CN[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 12190765 LTTMHHUVIZHZLI-HXUWFJFHSA-N 452.668 4.126 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2cc(F)ccc2F)CC[C@H]1N1CCN(c2ccccc2F)CC1 12244795 YWTALFRHYOFDSJ-YADARESESA-N 475.555 4.070 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2ccsc2)c1=O 12331128 CVZYEGYRDLINCP-OAQYLSRUSA-N 493.629 4.301 0 50 JIAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(Cc3cc4ccccc4o3)CC2=O)cs1 14537904 POGUSRINOGCDAK-QHCPKHFHSA-N 462.575 4.023 0 50 JIAA CN(Cc1ccccc1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14992884 KUJJMNHMRJHIRB-QHCPKHFHSA-N 479.621 4.142 0 50 JIAA COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@@H]3C1)c1ccccc1S2 19593644 PHIBDVLPQXJYJA-GOSISDBHSA-N 452.580 4.164 0 50 JIAA O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 32593952 MORCRDPDUZIXBJ-HXUWFJFHSA-N 453.926 4.333 0 50 JIAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 238937042 SYEOCUOTXUJMEV-UAPYVXQJSA-N 479.529 4.163 0 50 JIAA biogenic COc1ccc(CNC(=O)CN2C(=O)c3cc4ccccc4cc3Oc3ncccc32)cc1OC 253412818 SDFFOYRSLWCULG-UHFFFAOYSA-N 469.497 4.321 0 50 JIAA COc1cccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(C)c3)[nH]c12 1471637015 NTVIAOALZLVYCI-UHFFFAOYSA-N 454.483 4.072 0 50 JIAA O=C(NCC1(N2Cc3ccccc3C2=O)CCCCC1)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 1775972360 XSIMZAPEHZQMRP-UHFFFAOYSA-N 456.546 4.100 0 50 JIAA Cc1cccc(-c2cn(CCCCCC(=O)NC34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)nn2)n1 1875354053 PJUUXUUAHBNHIQ-XCGOXOSTSA-N 465.598 4.139 0 50 JIAA Cc1ccn(-c2ccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)cc2)n1 2325870848 RUYDLQCSHDIESZ-UHFFFAOYSA-N 483.731 4.244 0 50 JIAA COc1ccc(NC(=O)CSc2nnc(-c3cn(C)nc3C)n2-c2ccc(Cl)cc2)cc1OC 650996 MBJOMMHWCCJECY-UHFFFAOYSA-N 498.996 4.378 0 50 JIAA CC(=O)N(C)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)cc2)cc1 671008 BBBMFEBJPLPLLF-UHFFFAOYSA-N 458.518 4.157 0 50 JIAA COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 2084295 QPNFQBBQIGVRKK-UHFFFAOYSA-N 477.668 4.207 0 50 JIAA CCOC(=O)c1cc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)ccc1Cl 8426113 SQWBKNBEOUUXDP-UHFFFAOYSA-N 456.886 4.431 0 50 JIAA COc1ccc(C(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)cc1OC 11912704 CLVKIWCEJODUQS-OAQYLSRUSA-N 462.546 4.357 0 50 JIAA O=C1N[C@](c2ccccn2)(C2CCN(Cc3cc4ccccc4s3)CC2)C(=O)N1C[C@H]1CCCO1 11995808 FVFKMEKEQWJFOM-ZBLYBZFDSA-N 490.629 4.135 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)c(F)c1 12054389 RXHZSAHMAZFCFF-QHCPKHFHSA-N 466.475 4.184 0 50 JIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3ccc4c(c3)OCO4)CC2)n(C)n1 12162361 FNASGQCECQAKEM-DEOSSOPVSA-N 474.605 4.053 0 50 JIAA CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1CN(Cc1cc(CN3CCCCC3)cs1)CC2 14533145 BETARGJDTFPEEY-UHFFFAOYSA-N 483.604 4.143 0 50 JIAA O=C(NCCc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14542441 FTVQLZJCFOTYNF-LOSJGSFVSA-N 473.592 4.304 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1 15320273 MJNZVNUKMRAMGM-OAQYLSRUSA-N 495.532 4.430 0 50 JIAA CCOc1ccc(C[C@@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1 16293247 UHBBHJFIYFVISA-NDEPHWFRSA-N 471.557 4.487 0 50 JIAA COc1cc2c(cc1OC)[C@H]1C[C@@H](C[C@@H]3CCCCN31)OC(=O)C[C@H](O)c1ccc(O)c-2c1 257382999 AZYBQXPITOLDBL-XQLZULMXSA-N 453.535 4.115 0 50 JIAA O=C(CNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1)Nc1ccc(-n2cccn2)cc1 303096320 FUBVLVNQAIQENW-UHFFFAOYSA-N 482.569 4.409 0 50 JIAA CC(C)c1ccc(-c2n[nH]c(=NC(=O)N(C)Cc3cccc(N4C[C@H](C)CS4(=O)=O)c3)s2)cc1 1875354162 BSUFBYKQNMEMQZ-KRWDZBQOSA-N 499.662 4.200 0 50 JIAA Cc1cc(Br)cc2cc(C(=O)N[C@@](C)(C(N)=O)c3cccc(C(F)(F)F)c3)[nH]c12 2325877044 HUFVBDGDXXLHIW-LJQANCHMSA-N 468.273 4.388 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc2c(c1)OCCO2 1064563 JMJJTOJIZZHDMC-VWLOTQADSA-N 494.341 4.228 0 50 JIAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1cccc(I)c1 1169777 IELOPHHAYAQWFI-UHFFFAOYSA-N 491.310 4.263 0 50 JIAA O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O 4489082 XIRDTMSOGDWMOX-UHFFFAOYSA-N 481.716 4.133 0 50 JIAA in-vitro COc1cc(CN(C(=O)c2cccs2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 11785985 CDALSQGVDQJWNB-NRFANRHFSA-N 479.602 4.084 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCCc1ccc(F)cc1)CC3 11912653 OQRZWCIBWGXXKO-OAQYLSRUSA-N 462.594 4.315 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@H](C)Cc3cncs3)CC2)cc1 11970276 IMUASKUXDLHEHT-OAQYLSRUSA-N 492.689 4.243 0 50 JIAA C[C@H](C(=O)N(Cc1cccc(OCC2(C)COC2)c1)C1CCCC1)c1n[nH]c(=O)c2ccccc12 12160564 GLZOYXNJFAECPE-IBGZPJMESA-N 475.589 4.413 0 50 JIAA O=C(c1ccc(N2CCC(NCc3scnc3-c3ccccc3)CC2)cc1)N1CCC[C@@H](CO)C1 12184124 UIAYHUIIRCULLM-OAQYLSRUSA-N 490.673 4.413 0 50 JIAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCCCOc3cccnc3)CC2)cc1 12243097 DEGLWJRKQHJBGS-UHFFFAOYSA-N 460.578 4.127 0 50 JIAA COc1ccc([C@H]2OC(=O)N(CCc3ccc(OC)c(OC)c3)[C@]2(O)c2ccc(OC)cc2)cc1 12420535 XVVHYBQRCLKVCZ-VPUSJEBWSA-N 479.529 4.302 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cc(C)c(O)c(C)c2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14530863 CDHMWDWDMHKBAX-UHFFFAOYSA-N 479.602 4.270 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14747061 NLYHYGOYVZEPNE-HXUWFJFHSA-N 452.599 4.228 0 50 JIAA O=C1C[C@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2ccccc2Cl)C(=O)N1C1CCCC1 14886782 KOYKEUNTDRKAOU-NTKDMRAZSA-N 472.010 4.490 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(F)cccc3F)n2)cc1NC(=O)C(C)C 16649267 HFWJNWTUTYLHBK-HNNXBMFYSA-N 454.477 4.291 0 50 JIAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 16700119 SKJZNEHRUOXTDP-HWYOBBEWSA-N 496.654 4.429 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)NCCc1nc3ccccc3n1C)C[C@H](c1ccsc1)O2 39394367 RCCRFUZSKALJPB-XMMPIXPASA-N 460.603 4.238 0 50 JIAA Cc1c(F)cccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758756 GINXKDAZQWCXKR-QHCPKHFHSA-N 480.515 4.232 0 50 JIAA O=C(c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2)N1CCN(c2ccccc2Cl)CC1 169759589 SOWMLWQRPYWELX-QFIPXVFZSA-N 457.361 4.424 0 50 JIAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccco3)C2)cc1 170618273 VZYXPVXZUQPENJ-FQEVSTJZSA-N 493.994 4.235 0 50 JIAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Cl 239165280 NVADWSBNDSMZMX-BCHPXOQXSA-N 460.961 4.251 0 50 JIAA COc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 328599407 RPNGZPQJWPIUFU-IBGZPJMESA-N 467.909 4.448 0 50 JIAA CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 1073060 OFFVMGZLJZEHAX-UHFFFAOYSA-N 459.395 4.302 0 50 JIAA CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(I)c1OCC 1192278 XFCRQHJQPWEBEY-LCYFTJDESA-N 469.300 4.495 0 50 JIAA Cn1c(SCc2nc3c4ccccc4ncn3n2)nnc1-c1ccc(Br)cc1 2808066 WQOZXQYYUPSTLJ-UHFFFAOYSA-N 452.341 4.128 0 50 JIAA COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 2881284 SWCIERKHWPBHTR-UHFFFAOYSA-N 458.923 4.488 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCSc1ccc(C)cc1)S(=O)(=O)c1ccccc1 2971044 DANIURSNDCGKAQ-UHFFFAOYSA-N 484.643 4.498 0 50 JIAA CCOc1ccc(N2C(=O)[C@@H](C)S[C@@]23C(=O)N(CN2CCCCC2)c2ccccc23)cc1 4174804 QAEVUZWRBKXDEM-CJAUYULYSA-N 451.592 4.197 0 50 JIAA COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC 6199094 LONWRQOYFPYMQD-DTQAZKPQSA-N 491.529 4.156 0 50 JIAA in-man Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21 8603880 IJRPVWSXGGCEGC-UHFFFAOYSA-N 455.539 4.373 0 50 JIAA O=C(C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CCC(c2ccncc2)CC1 11788672 QSAPJIZXDCOUCV-HHHXNRCGSA-N 480.008 4.471 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3csc(C)n3)CC2)N(C)C(=O)CC(C)C)c1 11867993 LQNNISQYZYHBCB-XMMPIXPASA-N 471.667 4.357 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2C)n1 11913359 BXVIYVLGBNMUHJ-UHFFFAOYSA-N 482.588 4.226 0 50 JIAA CC[C@]1(C2CCN(C/C(C)=C/c3ccco3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12037338 RYQWYQIZGVEPSX-CQLKWFSRSA-N 456.612 4.103 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c1=O 12282710 ZJRVAMSYHSVIKF-FQEVSTJZSA-N 467.488 4.318 0 50 JIAA O=C1C[C@@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 13689090 ZGKYPAUKBWJUSO-RUZDIDTESA-N 458.533 4.106 0 50 JIAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C(C)C)C1 14974713 NJRJAKFYQTXBMY-SFHVURJKSA-N 450.562 4.148 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cccs3)c2=O)=N1 16730132 ZGEJCILNXZEYNI-UBXANZILSA-N 478.620 4.102 0 50 JIAA O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 19339813 DSLGMKOUAPLHFG-FQEVSTJZSA-N 470.602 4.273 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@@H]2CCCN21 227065531 HOXQVKPXIPYTRW-YDLHNXBPSA-N 470.356 4.041 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](Cc3ccccc3)c3n[nH]c(C(C)C)n3)CCSCC2)o1 1776111301 MWEPXVGBWYEROH-IBGZPJMESA-N 496.633 4.150 0 50 JIAA Cc1cc(C)c2c(CC(=O)N3CCCNC(=O)CC[C@@H](c4ccccc4)CCNC(=O)C3)coc2c1 1875242731 ZALHBFNVAAGOQF-HSZRJFAPSA-N 489.616 4.011 0 50 JIAA O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 675550 ZIBIHBMQBJICMZ-UHFFFAOYSA-N 467.616 4.070 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(I)cc2)c1 797254 CMXUKAVLIJZOPF-UHFFFAOYSA-N 492.766 4.227 0 50 JIAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(O)c(Br)c1 1126669 VMDKZKVBTKYPKV-INIZCTEOSA-N 466.719 4.083 0 50 JIAA C[C@@H](C(=O)N1CCc2ccccc2C1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1133849 MXSMHUCMHADOMQ-IBGZPJMESA-N 450.560 4.218 0 50 JIAA COC(=O)C1=CN(Cc2ccccc2OC)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1140930 FLMHAFDUUQNVKO-UHFFFAOYSA-N 461.436 4.427 0 50 JIAA COC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2411632 XBHGMSPELLCDMX-JOCHJYFZSA-N 455.561 4.304 0 50 JIAA Cc1nn(CCNC(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)c(C)c1Br 2794827 RZAMTJPVYMQAHA-UHFFFAOYSA-N 458.356 4.353 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc(Br)cc(C)c2OC)sc(C(=O)OC)c1C 2861887 ARJODKCSPFKUMN-UHFFFAOYSA-N 470.341 4.352 0 50 JIAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)[C@@H]1CCCO1 11784436 KAJBGRDUMDGVEP-NRFANRHFSA-N 468.937 4.438 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N(C)[C@H](C)c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12052153 JRPSBNQCJVVZTM-NIYFSFCBSA-N 461.587 4.258 0 50 JIAA Cc1ccccc1Cc1c(C(=O)N(C)Cc2c(C)n[nH]c2C)c(=O)cc(C)n1Cc1ccccn1 12134232 VELJAVWFFQFJFD-UHFFFAOYSA-N 469.589 4.111 0 50 JIAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NCC[C@@H]2CCCN2C)CC1 12166971 RXWNGQLXVQCJIB-FQEVSTJZSA-N 484.666 4.112 0 50 JIAA CCOC(=O)C[C@@H](NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)c1ccc(C)cc1 12413154 DXCIPDQNFCSPAD-LJQANCHMSA-N 499.416 4.167 0 50 JIAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 14741871 HHMDBGAQPAUWJB-UHFFFAOYSA-N 464.610 4.065 0 50 JIAA COc1cccc(CCNc2ncnc3sc(C(=O)N(C)CCc4ccccn4)c(C)c23)c1 14992992 UMIFVPONKNLVCF-UHFFFAOYSA-N 461.591 4.373 0 50 JIAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)/C=C/c1ccccc1)C2 14996202 COVZIYXJFMMTSA-OUKQBFOZSA-N 457.599 4.397 0 50 JIAA COc1cc(CN2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)ccc1O 14999541 QMCOLHJFNPBCQK-HHHXNRCGSA-N 498.023 4.210 0 50 JIAA O=S1(=O)CC[C@H](NCc2cc3cc4c(cc3nc2OCc2ccccc2Cl)CCC4)C1 15070217 ZUGSPWYHCUQYPS-NRFANRHFSA-N 456.995 4.233 0 50 JIAA CCN(CC)CCNC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@H](C)C1 20271789 BDLDTBZLZWLYLE-NRFANRHFSA-N 481.637 4.151 0 50 JIAA O=C(c1n[nH]c2c1CCC2)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 20726799 DARLTJLZAUZGLB-FQEVSTJZSA-N 451.592 4.403 0 50 JIAA CCNC(=O)Nc1cccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C2CC2)c1 109771140 OAJIXMBCKWFUKA-UHFFFAOYSA-N 469.343 4.301 0 50 JIAA COc1ccc(-c2oc3c(O)cc(-c4nnn(Cc5ccccc5)n4)cc3c2CC(=O)O)cc1 1776111292 LTNIKSGYMONPHR-UHFFFAOYSA-N 456.458 4.143 0 50 JIAA COc1cc(F)ccc1-n1nc(-c2cccc(S(C)(=O)=O)c2)nc1-c1n[nH]c2ccccc12 1875348291 MHZQTCMQFSWBAO-UHFFFAOYSA-N 463.494 4.029 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(F)cc2)cc1OC 1148619 SOOXNSUADKRKRM-UHFFFAOYSA-N 478.929 4.330 0 50 JIAA COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)cc1 1196342 UAOPKFIIJDECLV-UHFFFAOYSA-N 482.377 4.091 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCCc1ccccc1Cl)CC3 11787580 OLXIHNILGZCWJA-KRWDZBQOSA-N 450.995 4.244 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)c1ccc(F)cc1Cl)C2 11880507 UONAWLOZGSFUKS-UHFFFAOYSA-N 477.927 4.187 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@@H](NCCCn1ccnc1)CC3 12150947 QXXDCKKCLSWMTF-SFHVURJKSA-N 468.026 4.088 0 50 JIAA O=C(NC1CC1)c1cn(CC2CCCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1=O 15071711 GMGVAXOXIMYOAT-AREMUKBSSA-N 484.600 4.235 0 50 JIAA CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 77303474 MOKYEUQDXDKNDX-JYIVOWJTSA-N 464.558 4.106 0 50 JIAA in-vitro CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 103247328 QDZKRCPSFILNHR-ZNTNEXAZSA-N 499.106 4.117 0 50 JIAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@@H](C)c5ccccc5)CC4)c3CO2)cc1 169758933 UZSQCGJVBLVZQF-CPJSRVTESA-N 472.589 4.193 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1F 253430066 VKZJPXNCGHRIGN-QFIPXVFZSA-N 487.578 4.046 0 50 JIAA COCCn1ccc2c(OCC(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)cccc21 263587853 LYRKHRLJLCKZRY-FQEVSTJZSA-N 452.580 4.153 0 50 JIAA COc1ccc2c(c1)c(CC(=O)N(C)C[C@H]1CCCO1)c(C)n2C(=O)c1ccc(Cl)cc1 728212046 QOYAGYCUXVVNKM-HXUWFJFHSA-N 454.954 4.480 0 50 JIAA CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 1875326914 KYHRQCKHRHCADY-MRXNPFEDSA-N 464.591 4.103 0 50 JIAA O=S(=O)(NC1CCN(c2nc3ccccc3[nH]2)CC1)c1ccc(OCC(F)F)c2ccccc12 1875334664 YDEKPLBRTMEEBT-UHFFFAOYSA-N 486.544 4.307 0 50 JIAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 1073535 DPMVRZMYNQKUHA-UHFFFAOYSA-N 457.555 4.049 0 50 JIAA CCc1c(C)sc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c1C(N)=O 2743107 MCPPNKYDHDJTFH-UHFFFAOYSA-N 465.373 4.187 0 50 JIAA CC(C)(C)OC(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1 4241120 BOFOACPQHWDRLH-UHFFFAOYSA-N 466.534 4.379 0 50 JIAA in-vitro CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)[C@H](C)Oc4ccccc4)cc3)nc2s1 8607171 FIINMVPMEXMANN-INIZCTEOSA-N 492.557 4.037 0 50 JIAA O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H](Cn3cccn3)c3ccccc3)cc2)c1)c1ccoc1 12037612 NBWQTXBRYVIXFA-DEOSSOPVSA-N 466.501 4.085 0 50 JIAA Cc1ccn(CC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)n1 12217498 OIAQPZWDJNDNHL-XMMPIXPASA-N 451.542 4.160 0 50 JIAA COCC(=O)Nc1cnn(-c2cccc(C(=O)NC(C)(C)C34CC5CC(CC(C5)C3)C4)c2)c1 14888211 PDNCUXZYHLXORZ-UHFFFAOYSA-N 450.583 4.182 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)CCc1ccccc1)CC2 14888378 NXBMSGXZKWEQSP-SXOMAYOGSA-N 469.585 4.074 0 50 JIAA Cc1ccn(CCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)n1 14989750 DQJGGGGVVPLLMF-HSZRJFAPSA-N 464.635 4.265 0 50 JIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)O3)n1 14993447 DTDKLQRZJYXNMD-XMMPIXPASA-N 453.546 4.296 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1ccc(F)c(F)c1)CC3 14995995 CAXPKOLISBCMHC-GOSISDBHSA-N 466.557 4.411 0 50 JIAA O=C(O)c1[nH]c2ccccc2c1C1(c2c(C(=O)O)[nH]c3ccccc23)C(=O)Nc2ccccc21 15016991 AEHLKFAHQAVYFR-UHFFFAOYSA-N 451.438 4.332 0 50 JIAA Cn1c(Oc2ccc(-c3ccccc3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 16319484 UMWMYKFALZAGBL-UHFFFAOYSA-N 456.477 4.080 0 50 JIAA Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3Cl)n2Cc2ccccc2Cl)n(C)c1=O 16319500 FQVGUKGYWIVTPF-UHFFFAOYSA-N 479.751 4.021 0 50 JIAA COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 19836771 HAMFLRMTOJXKAB-VWLOTQADSA-N 475.637 4.162 0 50 JIAA CCN(CC)CCn1c(=N)n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c2ccccc21 20081099 CPQPZEJHVYXXIM-QGZVFWFLSA-N 451.398 4.011 0 50 JIAA CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F 71257194 SUNCACOTKLUNHD-UHFFFAOYSA-N 456.474 4.284 0 50 JIAA COc1cc(OC)cc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1 170615734 QIPNHBXHJCLYFH-HXUWFJFHSA-N 466.490 4.314 0 50 JIAA CC[C@@H](C)NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1Cc1cccc(OC)c1 225541134 VDECMIIXZYMVNV-QGZVFWFLSA-N 476.602 4.455 0 50 JIAA Cn1c2ccccc2c2cc(C(=O)N[C@H]3CC[C@@H](n4cc(C(=O)N5CCCC5)nn4)CC3)ccc21 244898959 ZEQVWMMLCUTYLX-BGYRXZFFSA-N 470.577 4.073 0 50 JIAA COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2cc(OC)ccc2OC)cc1 245312917 YTHDCUCOECLFQM-HDYLNDSGSA-N 454.567 4.019 0 50 JIAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)CC1 1775942544 ZZEPLJBNHRKSSJ-HZCBDIJESA-N 463.597 4.369 0 50 JIAA COc1ccc(CN(C(=O)[C@@H]2C[C@H]2C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)c(OC)c1 1775965234 PPEOQTNQOPOWFM-FGZHOGPDSA-N 492.503 4.380 0 50 JIAA CC(C)[C@H](NC(=O)OC(C)(C)C)c1noc(-c2cc(Br)cc3nc(O)[nH]c23)n1 1875270657 BIXFJFJWVLBFIN-LBPRGKRZSA-N 452.309 4.303 0 50 JIAA COC(=O)[C@H]1CN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)Cc2ccc(OC)cc21 1875343693 RGZDJGGRUMAIBJ-QFIPXVFZSA-N 459.546 4.198 0 50 JIAA CC(C)Cn1nc(-c2cccc(OCc3cccnc3)c2)nc1[C@H]1CC(=O)N(Cc2ccccn2)C1 1875348829 DHTGTUSBQYUPGY-QHCPKHFHSA-N 482.588 4.486 0 50 JIAA Cn1ncc(C(=O)NC[C@@H]2CCN(C(=O)OC(C)(C)C)CCC2(F)F)c1Cc1ccccc1 2325825156 GTQJJXOUANTVBJ-SFHVURJKSA-N 462.541 4.023 0 50 JIAA O=C(c1ccc(COc2ccc(Br)cc2)o1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 655450 QDVNZAVAXSQBKM-QGZVFWFLSA-N 465.197 4.042 0 50 JIAA CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 1146223 HMFBKFWWEGYHOH-UHFFFAOYSA-N 465.575 4.150 0 50 JIAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCC(Cc2ccccc2)CC1 11784227 YNHCANSVAQVKTO-WJOKGBTCSA-N 495.623 4.192 0 50 JIAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1 12051325 CNJKCQVMBIRQOJ-ISKFKSNPSA-N 468.544 4.353 0 50 JIAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C1CC1 12151836 WAQCLYKEAUHFTB-UHFFFAOYSA-N 480.572 4.371 0 50 JIAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1 12242336 CTIYIKBWOUEMCG-UHFFFAOYSA-N 488.632 4.252 0 50 JIAA CCOC(=O)N1CCC(N[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)CC1 12278795 IAFBLZFUYDIKLA-OAQYLSRUSA-N 494.661 4.159 0 50 JIAA COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(C[C@@H]3CCCN(C)C3)n2)s1 14981599 LUKGTKMMHHMYFK-QGZVFWFLSA-N 471.627 4.295 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 14988064 ODUMYFJOWADKRY-NRFANRHFSA-N 475.467 4.205 0 50 JIAA COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1 16192720 UJVJTTIRCJFWPP-VWLOTQADSA-N 490.560 4.144 0 50 JIAA Cc1ccccc1CSCCNC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 16362808 GMHFHPORZKHQGI-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA CC(C)C[C@]1(C2CCN(Cc3cccc4nccnc34)CC2)NC(=O)N(CCc2cccs2)C1=O 20600670 UVQKROLKLBGFKL-HHHXNRCGSA-N 491.661 4.483 0 50 JIAA Cc1c(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)sc2ncnc(N(C)CCc3ccccn3)c12 104437633 CBPFNMZGGUGMFX-NLWGTHIKSA-N 459.619 4.406 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccccc3)C2)c1 253427905 OMESUGZFGUQMIY-QHCPKHFHSA-N 483.615 4.297 0 50 JIAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)CC1 1775970641 AMRZKAXLKMJZJE-SAABIXHNSA-N 464.953 4.469 0 50 JIAA Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)C(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 1875352664 OSZWMAJQDRRQHG-KSNOWIBYSA-N 468.532 4.471 0 50 JIAA COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2 1117897 DLADZIASCHAYGN-UHFFFAOYSA-N 490.281 4.035 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)c1 1122459 RHBRVWYCSYJOAU-UHFFFAOYSA-N 452.576 4.450 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC 1133687 JYOQAZADPTXUQM-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 1173907 WMTOZEWHEIHLGX-UHFFFAOYSA-N 452.532 4.006 0 50 JIAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 2862624 CVTQYKKWQJBSSM-UHFFFAOYSA-N 497.404 4.101 0 50 JIAA CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C(=O)N3CCC(C)CC3)c(C)n(C)c2C)c1 8608243 UWNRKJVLLBVGHQ-UHFFFAOYSA-N 477.627 4.112 0 50 JIAA COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1OC 10059464 UQCFCPXXWYWVEO-ZDUSSCGKSA-N 473.378 4.050 0 50 JIAA COc1cccc(CN2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)c1 11786506 JQDPTEFEAJRWEC-SSEXGKCCSA-N 498.627 4.078 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2 11787721 CVELWVYIJXUBAQ-KRWDZBQOSA-N 473.499 4.034 0 50 JIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccccc2F)c1)C(=O)c1ccccn1 11814441 ZNQFPQJPVVDFEF-VWLOTQADSA-N 461.537 4.153 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3sc(C)nc3C)CC2)[C@H]1OCc1ccccn1 12034829 WCAIPONFDHUBBC-NOZRDPDXSA-N 490.629 4.105 0 50 JIAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 12041651 JFXNCLIWPSBPND-NRFANRHFSA-N 453.633 4.369 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)c1C 12051119 FGBWDAIMZIVAGW-MUUNZHRXSA-N 477.580 4.238 0 50 JIAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccn2-c2ncccn2)CC1 12131702 BJWQTMWECMEXIZ-VWLOTQADSA-N 495.668 4.441 0 50 JIAA CC(C)c1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1nccc(-c2cccs2)n1 14989909 FJYXQYKIYJQRAC-UHFFFAOYSA-N 474.590 4.182 0 50 JIAA CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 30691760 KPBZROQVTHLCDU-SFHVURJKSA-N 456.322 4.245 0 50 JIAA biogenic,fda C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NCc4ccsc4)C3)c2C1=O 39447042 LNRRPDFPBIZVPF-WBVHZDCISA-N 480.615 4.095 0 50 JIAA CCc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1 169758807 OAZYXBPJZVFFCT-XMMPIXPASA-N 476.552 4.347 0 50 JIAA COc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 239046655 FVXXWBXYTCBORZ-BECHRVIWSA-N 462.933 4.006 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc(-c3nc[nH]n3)c2)c2ccccc21 263587391 GIPBYSBSRXXVOZ-FQEVSTJZSA-N 460.538 4.038 0 50 JIAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCc2nc3ccc(C)cc3[nH]2)cc1 1857526962 YKOPPTUEMGWDDO-UHFFFAOYSA-N 457.486 4.414 0 50 JIAA Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)OCC(=O)Nc1cnc2ccccc2c1 1875351460 WXEVHVMESPMVHP-UHFFFAOYSA-N 465.465 4.139 0 50 JIAA Cc1c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cnn1-c1ccccn1 2325820352 QBAJZHIVFNLBCS-UHFFFAOYSA-N 451.379 4.326 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 727332 GURFLQIYWLNONJ-LJQANCHMSA-N 454.548 4.063 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1121936 RUMKTXKOKFCPOJ-UHFFFAOYSA-N 472.950 4.351 0 50 JIAA COc1ccc(N(CC(=O)NCc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1197068 PCYITQSUKPEYLW-UHFFFAOYSA-N 452.576 4.330 0 50 JIAA COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)cc1 1216527 PHBDMVZTEJNAHP-UHFFFAOYSA-N 486.450 4.371 0 50 JIAA Cc1sc2nc(SCC(=O)NCCOc3ccccc3)n(-c3ccccc3)c(=O)c2c1C 3002036 RWFILFQNYTWNHN-UHFFFAOYSA-N 465.600 4.351 0 50 JIAA Cc1ccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1 6409939 JOQJLDAVCKGUKC-FQEVSTJZSA-N 482.334 4.142 0 50 JIAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1 8722786 JRKJFWWPEBCZRF-UHFFFAOYSA-N 459.637 4.086 0 50 JIAA CC(C)(C)c1ccc(C(=O)N2CCC([C@]3(Cc4ccccc4Cl)NC(=O)NC3=O)CC2)cc1 12038147 XTYSBWULGMAZAQ-SANMLTNESA-N 467.997 4.311 0 50 JIAA Cc1c(C(=O)NCCc2cccc(Cl)c2)sc2ncnc(NCCCN3CCCC3=O)c12 12054207 IGYKUNNSDVETLY-UHFFFAOYSA-N 472.014 4.050 0 50 JIAA c1cnc(N2CCN(Cc3ccc4c(c3)CN(Cc3ccc(-c5ccco5)cc3)CCO4)CC2)nc1 12078557 BMSQHQKACDCNRP-UHFFFAOYSA-N 481.600 4.453 0 50 JIAA CCOC(=O)N1CCN(C2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)CC1 12149837 VISUXKKDTVEDHK-UHFFFAOYSA-N 478.637 4.391 0 50 JIAA CC[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12159428 QNGOBFBIPSHZLT-VWLOTQADSA-N 465.623 4.088 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1cc3ccccc3o1)C2 12331525 VNIYVSJIYBTSRA-UHFFFAOYSA-N 496.566 4.280 0 50 JIAA CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O 12413318 IHDYBCHOAMVYLL-FBHDLOMBSA-N 499.585 4.416 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3cnn(C)c3)ccc2c1NC(=O)C1(c2ccccc2)CC1 14883041 QTLBNDUFARZHGR-UHFFFAOYSA-N 489.601 4.119 0 50 JIAA Cc1csc(CNC(=O)c2c(CCc3ccccc3)n(Cc3ccccn3)c(C)cc2=O)n1 15004763 YVZILJZPVSRSGN-UHFFFAOYSA-N 458.587 4.080 0 50 JIAA O=C(Oc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)c1ccc(Br)cc1 15746020 NDENWJRMZSUCEL-DEDYPNTBSA-N 477.339 4.439 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cccc(C)c2C)cc1 16213857 CGPHMYNKSFMJEJ-UHFFFAOYSA-N 477.630 4.156 0 50 JIAA CCOCCCn1c(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)nc2ccccc21 110863780 RNQMTIJDUQIVOX-UHFFFAOYSA-N 489.502 4.108 0 50 JIAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccc(F)cc1 169765340 OKJCKBMARVPAAI-UUOWRZLLSA-N 476.552 4.023 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)cc1 716626 NOKGGHWKPMKNGM-OHTDUKGKSA-N 465.505 4.003 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 1078911 KPLFDKVAUZIRIN-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)c(C)c1 1127755 XAJBPZZMMAPERA-UHFFFAOYSA-N 465.413 4.414 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2OC)cc1 1161899 DPYBCXXMMWORMF-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2cccs2)cc2ncn(CCc3ccccc3)c12 12099308 OJRURKZRTIKCFZ-SFHVURJKSA-N 476.602 4.286 0 50 JIAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CC(C)C 14540137 UZQQVZGRVFCQPG-HNNXBMFYSA-N 456.543 4.286 0 50 JIAA O=C(Cc1ccc(N2CCC(NCC[C@H]3COc4ccccc4O3)CC2)cc1)NCc1ccccc1 14971492 AZNRFEFIDSOGLM-MHZLTWQESA-N 485.628 4.334 0 50 JIAA O=C(CSc1ncccn1)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 14995067 FRNKXHCNHZMFLZ-SFHVURJKSA-N 461.465 4.254 0 50 JIAA COc1ccc(CCN(C)C(=O)CN2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cc1OC 14995492 JDINCPAVGJJPED-MUUNZHRXSA-N 490.600 4.349 0 50 JIAA CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1 16361385 WWHVCRJYUFHVSJ-UHFFFAOYSA-N 461.478 4.456 0 50 JIAA CC(C)CCN1CC[C@H]2[C@@H](CCCN2C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C1 43632487 IHKWOIODTIKHDZ-OZXSUGGESA-N 472.633 4.423 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]45)[C@H]23)cc1OC 248132051 KUFVPMFFUDQHPY-YQOZLGGPSA-N 468.509 4.032 0 50 JIAA CC1(C)CCc2c(cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c3c4c(c(=O)oc23)CCCC4)O1 252695412 ZQPVUXMRFKMNRH-QAQDUYKDSA-N 497.588 4.161 0 50 JIAA biogenic Cn1c(C(F)F)nc2cc(C(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)ccc21 1875287857 CRJNMIFOBKTDBU-HNNXBMFYSA-N 488.502 4.233 0 50 JIAA CC[C@@]1(c2ccc(NCc3cc(Br)c4c(c3)OCCCO4)cc2)CCC(=O)NC1=O 2325885078 ZHVLTDRFBXUOIB-QHCPKHFHSA-N 473.367 4.307 0 50 JIAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc(Br)c2)NC(=O)N1 799816 JDVLVKOQMWXVAT-INIZCTEOSA-N 465.145 4.478 0 50 JIAA COc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2C)cc1 808521 FELKVPMMFNHGRP-UHFFFAOYSA-N 451.953 4.291 0 50 JIAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 854507 XZZIAPREOAHUAX-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)ncn1 954838 ZZAWZYYWLQTJGJ-UHFFFAOYSA-N 476.514 4.331 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(=O)[C@H]5CCCC[C@H]54)c3n2)cc1 1130373 LCJABDVBZQBDIL-QFBILLFUSA-N 454.477 4.316 0 50 JIAA O=C(Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NS(=O)(=O)Oc1cccc(Cl)c1 3624643 HFUSLTJDFIRRCN-UHFFFAOYSA-N 472.832 4.261 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(C[C@H](C)c5ccccc5)CC4)c3C2=O)cc1 12246747 UYVYBKREGSGBPM-NRFANRHFSA-N 469.585 4.417 0 50 JIAA CCOC(=O)C[C@H](NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O)c1ccc(C)cc1 12413163 OWPZECBUVYWCKQ-QHCPKHFHSA-N 472.541 4.089 0 50 JIAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(C4CCSCC4)CC3)C2=O)c1 14539012 YUOORVXAYNFIBS-UHFFFAOYSA-N 459.656 4.236 0 50 JIAA O=C(NCc1cn2ccccc2n1)c1ccc(-c2cc3ccccc3s2)nc1N1CCOCC1 19112873 XQKCVMLNTIGETK-UHFFFAOYSA-N 469.570 4.378 0 50 JIAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(OC)c(OCC)cc1Br 20322156 HSYHIQAOSIJIAE-UHFFFAOYSA-N 482.371 4.217 0 50 JIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2C)c(C)c1 20419386 RPLZLZRHINAEAU-UHFFFAOYSA-N 477.630 4.371 0 50 JIAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1 76981650 YLMIEHMONQMVMR-SANMLTNESA-N 451.542 4.439 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)c2ccccc12 1875313620 RHUMDZFVFLSMOK-VWLOTQADSA-N 458.583 4.354 0 50 JIAA Clc1ccccc1Cn1c(-c2cc(-c3ccccc3)[nH]n2)nnc1N1CCN(C2CC2)CC1 1875334960 MSCXBZJMQNKTDO-UHFFFAOYSA-N 459.985 4.321 0 50 JIAA Cc1[nH]c2ccccc2c1C(=O)N1CCC(C(C)(C)NC(=O)c2ccc3c(O)n[nH]c3c2)CC1 2325895053 VXHICBLZMOQRLG-UHFFFAOYSA-N 459.550 4.119 0 50 JIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2I)cc1 821206 KSTQWHBLQPNCQU-CQSZACIVSA-N 484.359 4.107 0 50 JIAA CC(=O)c1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 1179876 VYAXQDCCOHWWQE-UHFFFAOYSA-N 458.708 4.274 0 50 JIAA C[C@H](NC(=O)CSc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)s1)c1ccccc1 2453634 KITPITBFJHESBB-HOTGVXAUSA-N 472.661 4.477 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1 8597234 DYANBZMZLPNHEY-UHFFFAOYSA-N 472.994 4.486 0 50 JIAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(C)nc(C)n4)c(C)o3)cc2)s1 12281691 KCZMPMZLRJHAJU-UHFFFAOYSA-N 491.573 4.447 0 50 JIAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccoc1 14888519 ZLVYKXMEZYFVKA-MRXNPFEDSA-N 452.458 4.080 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)s1 14994147 VILVOFFAZIGYNT-AREMUKBSSA-N 492.576 4.090 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2)sc2c1CCN(Cc1ccccc1C)C2 15068482 GEJBZAAOBROVMG-UHFFFAOYSA-N 474.579 4.341 0 50 JIAA CCOc1ccc(CN2CC[C@H](N3CCN(c4ccccc4OC)CC3)[C@H](CCC(=O)OC)C2)cc1 207983970 QNWKUSBOHJKMIR-RSXGOPAZSA-N 495.664 4.060 0 50 JIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]1(C)C=C[C@H]3[C@@]34C=C[C@@]31c1ccccc1CC4)C2 248331378 GYADQJKRVWCFCY-UIQOHQPZSA-N 455.602 4.479 0 50 JIAA Cc1sc2ncnc(Sc3ccccc3C(=O)NCCNC(=O)c3ccc(O)cc3)c2c1C 436644340 UVYCDBTYYCAINF-UHFFFAOYSA-N 478.599 4.325 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccsc2C(=O)NCCc2cccc3c2OC(F)(F)O3)cc1 1875335121 STKLMFJODMJYLK-UHFFFAOYSA-N 480.514 4.151 0 50 JIAA CC(C)Cn1c(COc2ccccc2C(F)(F)F)nnc1N1CC[C@H](Nc2ncccn2)C1 1875354133 BCEWOCWUDRBVRO-INIZCTEOSA-N 461.492 4.013 0 50 JIAA C[C@@](CC(=O)O)(NC(=O)[C@@H](O)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 2325853433 PJTRVXXNYPLJJV-WMZOPIPTSA-N 460.246 4.008 0 50 JIAA CCc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 687821 CXQTVBPGXCPCBQ-UHFFFAOYSA-N 454.548 4.344 0 50 JIAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Br)cc2F)cc1 1108829 WMPXXSJTCHLJNP-UHFFFAOYSA-N 457.365 4.094 0 50 JIAA COc1ccc(Cl)cc1S(=O)(=O)N(C)C[C@@H](O)Cn1c2ccccc2c2ccccc21 1131209 WVSBYLVMWUVZBE-QGZVFWFLSA-N 458.967 4.138 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 1197699 FKYLEDBQYMPOFD-UHFFFAOYSA-N 452.532 4.006 0 50 JIAA CNS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1 2763436 WYQSXRQQFPUJCW-UHFFFAOYSA-N 455.319 4.326 0 50 JIAA CCCC[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2817929 SGHCGSHLIOCPCC-GOSISDBHSA-N 458.308 4.030 0 50 JIAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1 8687429 GLMXMCCGBQKNOF-KRWDZBQOSA-N 460.814 4.427 0 50 JIAA C[C@H]1CCCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)C1 11782563 RGWNCGLFZNZZED-AZUAARDMSA-N 463.553 4.097 0 50 JIAA C[C@@H](c1ccon1)N(C)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 11782969 SYWBTRPUIIUQSJ-SFHVURJKSA-N 478.593 4.429 0 50 JIAA COc1ccc(C(=O)N(Cc2ccc(O[C@@H]3CCOC3)cc2)C2CCCC2)c(OC)c1OC 12039525 JOEIWEHYVGZXID-OAQYLSRUSA-N 455.551 4.465 0 50 JIAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1ccccc1-c1ccccc1F)CC2 14740920 DZWINJMYKQOIQF-UHFFFAOYSA-N 492.595 4.310 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(Cc1cc(C)c(C)cc1C)CC2 20210375 RYOJEPHVMZSGOP-UHFFFAOYSA-N 485.628 4.039 0 50 JIAA O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 20598312 YBWPZLKSBDTDLG-UHFFFAOYSA-N 493.970 4.248 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3nccs3)N(Cc3cc(F)ccc3F)C2)cc1 55041894 CDIZHYIFIXSLKN-CTNGQTDRSA-N 475.586 4.482 0 50 JIAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]1c1ccco1 100723766 WNFAMPZKOSCDDN-UFYCRDLUSA-N 453.292 4.402 0 50 JIAA CC(C)N1CCC(N2CCN(Cc3ccc(OCc4ccccc4)cc3)C[C@H]2CCO)CC1 104421162 CUIGPDREZZYHBA-HHHXNRCGSA-N 451.655 4.007 0 50 JIAA Cc1nc2ccccc2nc1COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 742595401 BTNRVTHXIQDQAQ-LJAQVGFWSA-N 492.535 4.161 0 50 JIAA COc1ccc2cc1OCCCCN(Cc1ccccc1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704321739 XUSGIVNUDIEKAL-DSNGMDLFSA-N 463.622 4.012 0 50 JIAA CC(C)Cn1c(COc2ccccc2C(F)(F)F)nnc1N1CC[C@@H](Nc2ncccn2)C1 1875354134 BCEWOCWUDRBVRO-MRXNPFEDSA-N 461.492 4.013 0 50 JIAA O[C@@H](CNc1ccnc2c(Br)cccc12)COc1ccc(I)cc1 2325824913 VHHIKQRCZZOYML-ZDUSSCGKSA-N 499.146 4.454 0 50 JIAA Cc1ccc(Cl)cc1OCC(=O)NS(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1 2325866589 QOEGSBWOSFKVOS-UHFFFAOYSA-N 457.360 4.309 0 50 JIAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccccc4OC)c3n2)c1 883759 ZFBHOLLAOPRFPA-UHFFFAOYSA-N 456.424 4.362 0 50 JIAA O=C(c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1)N1CCOCC1 2852636 ONONQZXJCSQOEN-UHFFFAOYSA-N 454.777 4.384 0 50 JIAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1ccccc1Cl)n2Cc1cccc(Br)c1 5360080 TYXYQKFRQVPRLL-UHFFFAOYSA-N 491.798 4.180 0 50 JIAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccccc2I)[C@H](C)C(=O)O)c1 8424416 LFPVHUVWHHMJHL-GOEBONIOSA-N 451.304 4.426 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1 8870930 KAFYFEUKOZPJGH-UHFFFAOYSA-N 466.531 4.208 0 50 JIAA COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1 10075549 HZNPGMWSBVSESB-YSIASYRMSA-N 470.957 4.021 0 50 JIAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCC(Cc2ccccc2)CC1 11784226 YNHCANSVAQVKTO-HKBQPEDESA-N 495.623 4.192 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC(C)C)cnc2n1CCc1ccccc1 14742430 OZYQIYAJRUPRJY-FQEVSTJZSA-N 450.539 4.003 0 50 JIAA COc1ccc2cc([C@H](C)NC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC4CC4)c3=O)ccc2c1 15007683 UPKWDSXNRQKMRP-IBGZPJMESA-N 495.579 4.442 0 50 JIAA CCOCc1cc([C@@H]2C[C@H]3CN(Cc4ccc(OC)cc4)C(=O)[C@]34CCCN24)ccc1OC 15074095 TUNKBQBYOXPBJY-DPPGTGKWSA-N 450.579 4.178 0 50 JIAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)c(OC)c1 16247146 ZYPQRAKXKFCUEH-MFOYZWKCSA-N 462.911 4.114 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 17208352 HHUUMOOWEDSZIQ-ZIWITMIQSA-N 464.974 4.117 0 50 JIAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19791230 GVPZSOVLNYHEEU-AZUAARDMSA-N 459.472 4.094 0 50 JIAA COC(=O)CN[C@H](c1ccccc1)c1cc(C)ccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 35945874 KBHAPPIEQCECJB-RUZDIDTESA-N 478.545 4.125 0 50 JIAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253499907 RHVLWSXKCVDNIJ-KYDUXHCKSA-N 474.594 4.315 0 50 JIAA biogenic CCOC(=O)CC[C@]12CCC(=O)N1c1ccccc1-c1nc(=O)c(-c3ccc(C(C)C)cc3)nn12 408525795 KMIGAKGAUFCXOX-HHHXNRCGSA-N 472.545 4.232 0 50 JIAA O=C(Nc1nc2c(Oc3ccccc3)cccc2s1)[C@@H]1CS(=O)(=O)C[C@H]1C(F)(F)F 1875354741 NNCJMYQYXJZPKL-CHWSQXEVSA-N 456.467 4.250 0 50 JIAA O=C(CS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(Cl)cc1 778066 GXJVNVXNAJAFFT-HNNXBMFYSA-N 453.745 4.106 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 821539 WKTFHTLMHMLPMK-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 1149864 COKKKILRBXBHOF-UHFFFAOYSA-N 466.559 4.260 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCc2cccs2)cc1 8599704 ODEXJEDWXGNMFO-JOCHJYFZSA-N 479.558 4.174 0 50 JIAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(C(=O)c1sc(C)nc1C)CC2 12041939 SWCGWZQHSJKZOT-RSXGOPAZSA-N 489.641 4.363 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NC2CCCCC2)c1=O 12190062 GNGXLFHBEWAYEB-QFIPXVFZSA-N 479.621 4.372 0 50 JIAA CC1CCN(C(=O)c2cc(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 12417789 UEDFJLLHKQXHDK-UHFFFAOYSA-N 455.917 4.305 0 50 JIAA biogenic,in-vitro COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCOCC1)C(=O)c1ccccc1OC 14966894 BRAKZLQWSJRPTH-UHFFFAOYSA-N 469.969 4.022 0 50 JIAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 16700713 QKTBIJBDOLFBDS-YJADQXIJSA-N 496.654 4.285 0 50 JIAA CCn1cc(CN2CCN(C(=O)c3ccc4c(c3)c(C)c(C)n4Cc3ccccc3)CC2)cn1 20616397 VIOFUFNVRBMVKV-UHFFFAOYSA-N 455.606 4.481 0 50 JIAA CC(C)Cc1ccc(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1 20906134 ATYIVIIOJOCBFP-VWLOTQADSA-N 460.626 4.057 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3c(C)n[nH]c3C)ccc2c1NC(=O)Cc1ccccc1F 55284405 JRAZKVOQLMWTCX-UHFFFAOYSA-N 495.580 4.375 0 50 JIAA CCN1CCN(C(=O)CC[C@H]2CN(CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)CC1 299783974 VZIDKFMPVGEPAT-LMSSTIIKSA-N 476.709 4.015 0 50 JIAA O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](c2nc(-c3ccc(-n4cnc5ccccc54)nc3)no2)C1 904488098 ICZAADCQDGYEPM-IBGZPJMESA-N 490.527 4.367 0 50 JIAA C[C@H](CNC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1)c1ccncc1 1214218734 RXKSZQPTSXRAPS-GLQQBBBESA-N 456.612 4.110 0 50 JIAA O=C(Nc1nnc(CS(=O)(=O)c2ccc(Br)cc2)s1)[C@H]1C[C@@H]1c1ccccc1 1857799685 UAQYBXVYMRISGJ-CVEARBPZSA-N 478.393 4.017 0 50 JIAA O=C(c1sc2cc(F)ccc2c1Cl)N1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1 1875256098 LNGLBZUCTHKROI-CQSZACIVSA-N 452.960 4.277 0 50 JIAA Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)NCc3ccc(OC4CCCC4)nc3)C2)cc1 1875342326 LDEYPRRKHLNNCZ-OAQYLSRUSA-N 465.598 4.455 0 50 JIAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1 676515 WDLJQBLYPHMMPO-UHFFFAOYSA-N 494.367 4.126 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 1151028 PBSZCJIBPDDOLO-UHFFFAOYSA-N 486.615 4.401 0 50 JIAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 1167410 JMBDPHRNKCXZRB-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA Cc1ccc(C(=O)N2N[C@H](c3ccc(F)cc3)[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]32)cc1 13496449 LCRVEBXSEJXNAJ-WXFUMESZSA-N 457.505 4.011 0 50 JIAA COc1cc(-n2cccc2)c(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1 110106195 OLXVQKIIXWQSLV-NRFANRHFSA-N 451.954 4.103 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(F)c5)CC4)c3CO2)cc1 169758793 BFGWFCNWFNFQLG-DEOSSOPVSA-N 492.551 4.102 0 50 JIAA Cc1c(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)cccc1C(=O)O 828070104 DJBILQSGENBNPT-UHFFFAOYSA-N 486.351 4.016 0 50 JIAA Cc1nc(C)c(C(=O)N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)s1 1857726403 PFVBXTKQYQFFIF-ZBLYBZFDSA-N 489.597 4.233 0 50 JIAA CCOc1c(Br)cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC 623995 CIBOQVHPGPTWGU-UHFFFAOYSA-N 462.388 4.137 0 50 JIAA CSc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 1051111 NNRZSKLZGCHDHE-CQSZACIVSA-N 469.426 4.210 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cccc(Cl)c2)cc1 1118753 FQPRLUPZBNZUMT-UHFFFAOYSA-N 466.893 4.461 0 50 JIAA CCCOc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OCC 2371341 MKSJVOLJENDBFZ-UYRXBGFRSA-N 486.391 4.316 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NCCOc1ccccc1 2812319 ACLGKOIUDALZNO-UHFFFAOYSA-N 477.611 4.223 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 2851276 UVZQNEGMGHNYBZ-UHFFFAOYSA-N 465.575 4.212 0 50 JIAA Nc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 6110689 QQRXGNBWNBZAKR-UHFFFAOYSA-N 492.504 4.464 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 8397011 FZVORRQNNGXZFF-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(F)c2)cc1 9846552 TXUPYMADHCANBY-JOCHJYFZSA-N 493.466 4.118 0 50 JIAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1F 12212712 LCFBPEHBYIVMEG-JLEGMICCSA-N 477.624 4.294 0 50 JIAA CCOc1ccccc1CN(C)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 14968407 OSZXTQKVKSUYAE-OAQYLSRUSA-N 453.612 4.175 0 50 JIAA COc1ccc2ccccc2c1CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O 14992449 MJTONLZFZOMHHE-UHFFFAOYSA-N 473.573 4.338 0 50 JIAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3cccnc3)CC2)c1 14992932 OZKAPBSHMCLHDS-UHFFFAOYSA-N 478.666 4.238 0 50 JIAA CC[C@H](O)CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 14999879 FSPDTBTYJFHRAY-KRWDZBQOSA-N 451.527 4.006 0 50 JIAA Cc1cc(C)n2nc(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4ccsc4)c3)cc2n1 15071510 OJXSURSRYZICBF-IBGZPJMESA-N 463.607 4.237 0 50 JIAA O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2c(Cl)cccc2Cl)CC1 19867411 OCUPSBVSLMGFJU-UHFFFAOYSA-N 464.212 4.262 0 50 JIAA COCc1c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)cnn1-c1nccc(-c2cccs2)n1 19956416 FTQXDJLUGBLEMN-UHFFFAOYSA-N 488.617 4.116 0 50 JIAA Fc1ccc(N2CCN(Cc3nc(NC[C@@H]4CCCO4)c4ccc(Cl)cc4n3)CC2)cc1 20449515 HBMRLDWBUAOVGO-FQEVSTJZSA-N 455.965 4.335 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2CC(=O)c4ccccc42)O3)n1 20781143 HSWFZFRMXUXKPA-YJBOKZPZSA-N 465.962 4.309 0 50 JIAA COc1ccc([C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1O 257540554 STRXHQIGBQOYKZ-MRXNPFEDSA-N 479.407 4.427 0 50 JIAA Cc1nc(CN(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)cs1 299765223 KMBCFIADKPQHMC-SANMLTNESA-N 461.587 4.006 0 50 JIAA CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NS(=O)(=O)c1ccc(Br)cc1Cl 2325853415 OUDVLOMOEVBSTB-ZLDLUXBVSA-N 452.798 4.281 0 50 JIAA Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(sc2n1)CCC3 628590 XNNFBMRZRIUSOX-UHFFFAOYSA-N 465.604 4.017 0 50 JIAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(Cl)ccc4Cl)n3N)oc12 687513 ZBYUCERBEGXEAK-UHFFFAOYSA-N 464.334 4.451 0 50 JIAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccc(Cl)cc3)N4)nc21 2802796 PGTQSKDGQHXRPT-UKRRQHHQSA-N 473.850 4.188 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 2875806 VMKGCGUAJLGSPY-OAHLLOKOSA-N 485.389 4.210 0 50 JIAA COCc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)cnn1-c1nccc(-c2cccs2)n1 12149054 GKMKAYLNRIDBHD-UHFFFAOYSA-N 494.665 4.456 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)C3CCCCC3)nc3ccccc23)CC1 12159246 YPFYJAJNLUDAOX-UHFFFAOYSA-N 459.594 4.162 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCc3cccc(F)c3)CC2)cc1 12163802 NDWHFVRYTTWHLU-UHFFFAOYSA-N 461.537 4.243 0 50 JIAA CSc1ccc2cc(CN[C@@H]3CCS(=O)(=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1 12166800 FWQIQQDWPRZGBT-LJQANCHMSA-N 496.576 4.067 0 50 JIAA COc1ccc(/C=C/C(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(F)c(F)c2)cc1OC 12280078 CBGRDQNVJDCNGS-SBLNNXNXSA-N 456.489 4.263 0 50 JIAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1 13949111 NTDVCOINGTZJGD-SFHVURJKSA-N 450.626 4.107 0 50 JIAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1C 14989585 KOXMZRVLVUWFGG-NRFANRHFSA-N 453.612 4.093 0 50 JIAA CCOC(=O)C1CCN(C(=O)COc2ccc3c(=O)c(Oc4ccc(OC)cc4)c(C)oc3c2)CC1 16247954 YQHUMEMHCDFNMO-UHFFFAOYSA-N 495.528 4.083 0 50 JIAA CCOc1ccc2nc(SCC3=C(C(=O)OC)[C@@H](c4cc(C)ccc4C)NC(=O)N3)[nH]c2c1 16474652 MUFVDOPQTRGBGH-OAQYLSRUSA-N 466.563 4.152 0 50 JIAA CCOc1cccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 22784834 VAWQIGWHSURRRH-SANMLTNESA-N 469.585 4.124 0 50 JIAA O=C(c1ccc2c(c1)OCO2)N1CCC(Oc2cccc(CN3CCN(c4ccccc4)CC3)c2)CC1 55099216 KXDFHUHVJJRDKA-UHFFFAOYSA-N 499.611 4.421 0 50 JIAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)[C@H](c2cccnc2)N2CCCC2)CC3)cc1 55576319 PQRBUIOZBVLYPK-PKTZIBPZSA-N 464.635 4.208 0 50 JIAA O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc2[nH]c(C(F)F)nc2c1 110688061 XIPMYAHYAFOWPV-UHFFFAOYSA-N 477.518 4.147 0 50 JIAA CCOc1ncccc1C(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857706886 AEHZCJNOEVUOSH-QFIPXVFZSA-N 465.594 4.109 0 50 JIAA CC(C)Oc1ccccc1[C@@H](NS(=O)(=O)c1cnn2ncccc12)c1ccc(Cl)cc1 1875336415 ZMDFUYWSRUCEDF-QFIPXVFZSA-N 456.955 4.238 0 50 JIAA CC(C)[C@H]1CCc2c(sc3ncnc(NC[C@](C)(O)Cn4cc(Br)cn4)c23)C1 2325862248 NVROOYCTVCZANM-RBZFPXEDSA-N 464.433 4.274 0 50 JIAA C[C@@]1(C(=O)NCc2cccc(C(=O)OCc3ccccc3)c2)Cc2cc(Cl)ccc2C(=O)O1 2325862547 YNDNSPLLWAOKFD-SANMLTNESA-N 463.917 4.485 0 50 JIAA NC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CCCCCC2 689168 OLYROLVSYAVLMG-UHFFFAOYSA-N 454.333 4.363 0 50 JIAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1 1117169 CIBGZZCBKCEODA-UHFFFAOYSA-N 486.375 4.354 0 50 JIAA CC(C)CCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2853160 NCFOGUAIVJQDPU-UHFFFAOYSA-N 461.386 4.486 0 50 JIAA CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5cc(Cl)ccc5C)CC4)nc(CC)n32)s1 8605108 QTPUOLWBENVNPM-UHFFFAOYSA-N 498.052 4.146 0 50 JIAA CSc1ccc2cc(CN[C@H]3CCS(=O)(=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1 12166807 FWQIQQDWPRZGBT-IBGZPJMESA-N 496.576 4.067 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 14536462 OAUJOEOJROSVNY-UHFFFAOYSA-N 460.578 4.003 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(C/C=C/c1ccccc1OC)CC2 14732835 XEFHPRGVCZQPSZ-MDWZMJQESA-N 477.605 4.044 0 50 JIAA COc1ccc(CN(C(=O)C2CCCCC2)[C@H]2CCCCNC2=O)cc1OCc1cccnc1 14995235 FQGKAEWEOSZGJR-QHCPKHFHSA-N 465.594 4.247 0 50 JIAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2c(F)cccc2Cl)CC1 20045470 ORFYJZGUKUJHDL-UHFFFAOYSA-N 474.985 4.141 0 50 JIAA Cn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 100331713 LJGXIVAOKDYGAG-UHFFFAOYSA-N 456.321 4.382 0 50 JIAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(NC(=O)c3cccc(Cl)c3)c2=N)cc1 409413283 HATOONZGXIRABJ-UHFFFAOYSA-N 491.960 4.127 0 50 JIAA O=C(c1cncc(-c2ccc3c(c2)CCO3)c1)N1CCC[C@@H](c2n[nH]c(-c3ccccc3)n2)C1 2325879385 SWKBXGQHRISMBS-OAQYLSRUSA-N 451.530 4.488 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 642324 ZUXOMXISQTVTJU-UHFFFAOYSA-N 494.404 4.181 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 817020 QXNNHDXCBXJWBC-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(I)cc2)n1C 1065878 KCXAIAJAFOQBRI-UHFFFAOYSA-N 494.358 4.038 0 50 JIAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OCC(=O)O 2162220 YUDYRNCBYGJFER-IDUWFGFVSA-N 496.310 4.297 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(Cl)cc2)cc1 2987942 ASFKYHPZRNAQDZ-UHFFFAOYSA-N 471.044 4.192 0 50 JIAA COc1ccc(C(=O)CCC(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCC2=CCCCC2)cc1 11838681 VONIBPFPSXIUHX-HSZRJFAPSA-N 452.595 4.294 0 50 JIAA CC[C@@]1(C2CCN(Cc3cc4ccccc4o3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12020006 DZHNWISSFKTNQT-DFHRPNOPSA-N 489.572 4.185 0 50 JIAA CCCCN(C)C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCCC[C@@H]2CC)c1=O 12206083 VKWZFVQCIZMHGC-NRFANRHFSA-N 467.610 4.182 0 50 JIAA COc1cc(OC)c(OC)cc1CN1CCCN(c2nc(C)c3cc(C)c(C)cc3n2)CC1 12219140 RBBJJMLOYXCHKW-UHFFFAOYSA-N 450.583 4.293 0 50 JIAA O=C(c1ccncc1)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1 12242711 OXOMBIDNOMRISJ-UHFFFAOYSA-N 474.580 4.227 0 50 JIAA Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)NCCO 17138086 SVAZMLBWTCGEIQ-UHFFFAOYSA-N 468.966 4.273 0 50 JIAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3csc(C)n3)c(N3CCCC3)nc2c1 39490195 GKHFKKOEVFGKAJ-NRFANRHFSA-N 466.607 4.430 0 50 JIAA O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1 95590396 XREFXUCWSYMIOG-UHFFFAOYSA-N 488.657 4.334 0 50 JIAA in-vitro O=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Br)cc1 100913762 XKFCEXRRULRSHR-PBFVBANWSA-N 452.304 4.022 0 50 JIAA COc1ccc(-c2nc(Cn3c(-c4cccc(Cl)c4)nc(C)c(CCO)c3=O)c(C)o2)cc1 169754407 XWLLHLOMZTVLGL-UHFFFAOYSA-N 465.937 4.427 0 50 JIAA C[C@H](NC(=O)CCCCCCC(=O)N[C@H](C)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 239328925 JVKYCWVBOGIFCQ-KYVQNOJUSA-N 496.604 4.016 0 50 JIAA biogenic CCOC(=O)c1[nH]c(C)c(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c1C 1857705801 WLTJYJIBAIDVON-JOCHJYFZSA-N 495.620 4.047 0 50 JIAA Cc1ccc(C(=O)OCCCn2c(C)nc3ccccc32)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 1875256397 PFSPVMOFDALONT-SFTDATJTSA-N 457.530 4.356 0 50 JIAA Cc1cnc(C(=O)O)c(-c2cn([C@H]3C[C@H](C(=O)N(C)[C@@H](C)c4cccc(Cl)c4)C3)nn2)c1 1875355760 PMGICGCPTURWMW-ZVZYQTTQSA-N 453.930 4.171 0 50 JIAA Cn1c(=O)c2c(nc(SCc3ccccc3F)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 693179 IMKHNPOVLREFSH-UHFFFAOYSA-N 479.364 4.220 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1126981 ZHXAKPFRHIYWSC-UHFFFAOYSA-N 452.532 4.000 0 50 JIAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccccc1 1127080 IAHPFXZXPPTHDU-UHFFFAOYSA-N 489.553 4.287 0 50 JIAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)cc1 1133274 CXASJRGXZURJGA-UHFFFAOYSA-N 451.289 4.380 0 50 JIAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccc(F)c1)Nc1ccc(F)cc1 1443739 YQSHHBBKRXKEJS-OAQYLSRUSA-N 453.420 4.470 0 50 JIAA COC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1[C@@H](C(=O)OC)CC2 1747474 PXNNQMRHOKOECV-ZDUSSCGKSA-N 451.928 4.025 0 50 JIAA CSCC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2071997 UYFYJIGZMCWNRU-QGZVFWFLSA-N 466.342 4.137 0 50 JIAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 2861933 MZPLAVCYCDHOIN-UHFFFAOYSA-N 450.351 4.478 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 2882790 BBFRPIIHJNZYKR-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CC(C)c1ccc(N(C(=O)COc2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 2886306 MQKRBOVCVXPLAF-LJQANCHMSA-N 464.381 4.295 0 50 JIAA COCCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 2931934 HDCSQOQQOSSQSW-UHFFFAOYSA-N 472.994 4.420 0 50 JIAA CC(C)C(NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)C(C)C 2982110 UOJIIWFYSWWGCO-UHFFFAOYSA-N 467.429 4.441 0 50 JIAA C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 3951738 HESCAJZNRMSMJG-KKQRBIROSA-N 493.666 4.087 0 50 JIAA biogenic,in-vitro O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1 6190329 QLVHYASUUZRKOD-UHFFFAOYSA-N 473.554 4.386 0 50 JIAA CC(C)CN1CCC(CNC(=O)c2cc(NC(=O)[C@H]3CCCO3)c3c(c2)nc(C2CCC2)n3C)CC1 11788016 YRSJZHUJIGVHIR-XMMPIXPASA-N 495.668 4.056 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1n[nH]c3ccccc13)CC2 11789587 ITVYGPYBPJIGJL-RSXGOPAZSA-N 495.583 4.022 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(F)c2)CCO3)C1 11869234 HNGBILXUVZIONN-QHCPKHFHSA-N 483.628 4.309 0 50 JIAA CC(=O)Nc1cc(C(=O)N2CC[C@@H](c3ccccc3F)C2)cc2ncn(CCc3ccccn3)c12 14999000 QMRXCVSBDVNLIL-LJQANCHMSA-N 471.536 4.401 0 50 JIAA COC(=O)c1cc(CNC(=O)Cc2cscn2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 15069089 XXVFNSZSBMXILW-UHFFFAOYSA-N 483.977 4.112 0 50 JIAA COc1cccc(-n2c(CN(C)Cc3cc(OC)c4c(c3)OCO4)nnc2SCC(C)C)c1 64166637 HVOATLFSOXFUQW-UHFFFAOYSA-N 470.595 4.393 0 50 JIAA CC(=O)OCCC[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 71770816 IXVIMBALVFGAKY-QZTXSJJBSA-N 464.643 4.396 0 50 JIAA COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 248101232 JUMTXTZRKUGVDT-MDPIYQRISA-N 456.608 4.383 0 50 JIAA COc1cccc(-c2ccc(C(=O)N3CCCCN[C@@H](c4ccccc4)CC(=O)NCCC3)o2)c1 2356162164 AHAIKUVFOWLHKF-XMMPIXPASA-N 475.589 4.419 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1OC 916215 QTYHYECOJUDVHE-UHFFFAOYSA-N 498.582 4.459 0 50 JIAA Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1156585 BOTBSFDXPYULRX-NTEUORMPSA-N 473.558 4.136 0 50 JIAA Sc1nnc(Cn2cc(Br)cn2)n1-c1cnn(Cc2ccc(Cl)cc2Cl)c1 2808222 YZUQWVIWKOMQSU-UHFFFAOYSA-N 485.198 4.115 0 50 JIAA CC(C)c1ccc(OCC(=O)Nc2nonc2NC(=O)COc2ccc(C(C)C)cc2)cc1 2857655 MFTCBUKABCMIJV-UHFFFAOYSA-N 452.511 4.351 0 50 JIAA CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1 3959174 NBHASRHGZLNVFA-UHFFFAOYSA-N 488.617 4.139 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 9272455 WFBDNPCVBFZVBV-RGUIRCCZSA-N 472.610 4.371 0 50 JIAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cc(C)cc(C)c4)CC3)C2=O)c1OC 11782347 SDJZNIUZNMRIQH-HHHXNRCGSA-N 465.594 4.043 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2cccc(F)c2F)c2c(c1)ncn2CCc1ccccc1 11880430 MEFKPSAPGYCYAB-UHFFFAOYSA-N 478.499 4.072 0 50 JIAA COc1cc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc(OC)c1OC[C@H]1CCCO1 12331841 RWDBMLWUGORCML-LJQANCHMSA-N 481.636 4.457 0 50 JIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cccs2)cc1OCC1(C)COC1 12456608 OXQILOPIHRUVPI-CSNYQSHPSA-N 457.592 4.393 0 50 JIAA COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c(Br)cc1O 13881065 YFLQDCMLYJATOR-QGMBQPNBSA-N 491.363 4.455 0 50 JIAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CSc2ncccn2)O3)s1 14986953 DGVKDKTZSPHTBQ-OAHLLOKOSA-N 459.980 4.273 0 50 JIAA COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cccc(OC)c4O)c(=O)n31)c1ccccc1CC2 15799956 GSSHWENIZWROPM-MKWGYRPRSA-N 496.588 4.042 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3F)c2=O)=N1 16713553 HXKDQHZGPSZVCR-XOYGFPHKSA-N 490.581 4.179 0 50 JIAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)C2=O)cc1 20784642 UJNVRPMYUBBRHQ-JRWCXLMHSA-N 496.007 4.154 0 50 JIAA CC(C)(C)OC(=O)N1C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O 143299130 DXBCMCAXZWBWLK-ZHRRBRCNSA-N 466.534 4.235 0 50 JIAA Cc1cc(C)cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1 169758803 KDGJSTYGTYBOIL-XMMPIXPASA-N 476.552 4.401 0 50 JIAA Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618207 BISDVMLKDGKCBT-QHCPKHFHSA-N 487.578 4.046 0 50 JIAA CN(C)c1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCCC(=O)O)c1 225848752 WFRIVAYBAHDHAE-FQEVSTJZSA-N 458.356 4.448 0 50 JIAA CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](/C=C/c3ccccc3)c3sc(=O)[nH]c3S[C@H]2C1=O 245237966 ACHCBYBCHFOCKE-JZTODAJQSA-N 492.578 4.074 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C3CCCCC3)cc(C(=O)NC3CC3)c2=O)CC1 299766783 RYFQTIAYTQUXRC-UHFFFAOYSA-N 497.039 4.170 0 50 JIAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)OCCO3 477572487 WEXPVIPJQRWFRU-DNVCBOLYSA-N 450.510 4.438 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)cc2)cc1Br 656030 XSLQJTKQERSYQW-UHFFFAOYSA-N 495.439 4.364 0 50 JIAA COc1cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(OC)c1O 683327 HZCQGJVJYXMOGB-QGZVFWFLSA-N 477.340 4.249 0 50 JIAA Cc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3 1052586 YKWUPTJJAMPFFK-UHFFFAOYSA-N 473.598 4.293 0 50 JIAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)c1 1065891 LNTPXAMKSQGPIJ-UHFFFAOYSA-N 472.950 4.416 0 50 JIAA O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 1078457 QMRHASFHYDBDDY-FQEVSTJZSA-N 468.550 4.444 0 50 JIAA O=C(NCCc1ccccc1)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2 1099086 JCCREZATSIVUDT-NRFANRHFSA-N 462.571 4.378 0 50 JIAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC 1120557 GBIVOCZLMCMZOJ-UHFFFAOYSA-N 472.335 4.171 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc(Br)cc1 1130088 PLKALCSOLNUNPO-MRXNPFEDSA-N 459.365 4.313 0 50 JIAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1 1171222 ZHYIKHODIVFKQU-UHFFFAOYSA-N 474.336 4.430 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1200632 KFSKHTODLCNUTO-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)Cc3ccccc3)sc2NCc2ccco2)cc1 2824844 YMHMLBDVDALYJR-UHFFFAOYSA-N 488.612 4.463 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(F)cc2)cc1 8599081 NLRYEROAFYKIKD-UHFFFAOYSA-N 491.548 4.076 0 50 JIAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(F)cc1 8867219 GVXSPPNGUINJLC-UHFFFAOYSA-N 469.553 4.324 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cnn(-c4nccc(-c5ccco5)n4)c3C3CC3)CC2)c(C)c1 11791220 UIUVPZCEFVZMAK-UHFFFAOYSA-N 468.561 4.379 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3ccccc3C(F)(F)F)CCC(=O)N2)c(F)c1 11814141 MCOAJBJBYQWKEJ-JOCHJYFZSA-N 452.448 4.141 0 50 JIAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)C1=O 11964304 OLCVOCFBPHWZFV-UZTOHYMASA-N 485.600 4.112 0 50 JIAA Cc1cc(C)cc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CCCN(C)C)C3=O)CC2)c1 12159752 PYHYMBXUBCTMLA-GDLZYMKVSA-N 494.655 4.140 0 50 JIAA CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1 13946319 RKQCDYQYYHXCHL-UHFFFAOYSA-N 465.406 4.179 0 50 JIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCSCC3)cc12 14748735 JLTANLWRDFIRGY-MAUKXSAKSA-N 474.627 4.294 0 50 JIAA Cc1ccc(OCc2c(C(=O)N[C@H]3CCOC(C)(C)C3)c(=O)cc(C)n2Cc2ccccn2)cc1 19145394 QZQMYWVESVXPTJ-NRFANRHFSA-N 475.589 4.175 0 50 JIAA O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCCC1)N1CCN(c2ccc(F)cc2)CC1 23367182 OBCHDCSAEDKJAZ-LBNVMWSVSA-N 478.656 4.241 0 50 JIAA CCOc1cc(C(=O)N[C@H]2CCN(c3cc(-c4cccs4)n[nH]3)C2)cc(OCC)c1OCC 169754182 BWIKXCOFFGCLFG-KRWDZBQOSA-N 470.595 4.343 0 50 JIAA O=C(NCc1ccc(F)cc1Cl)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758710 WFFNBHNIGHEGEU-QHCPKHFHSA-N 496.970 4.116 0 50 JIAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 225500120 DGTZLJQFPUJQRE-XMMPIXPASA-N 465.956 4.295 0 50 JIAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)N1CCO[C@H](c2cn3c(C)cccc3n2)C1 1875268354 HCLDLNCJFALLMA-QFIPXVFZSA-N 463.969 4.371 0 50 JIAA COc1ccc(Br)c2sc(NC(=O)[C@@H](CCS(C)(=O)=O)c3ccccc3)nc12 1875354698 LYCQOSIPOVPZAA-ZDUSSCGKSA-N 483.409 4.224 0 50 JIAA CC(C)(C)OC(=O)Cn1cc(-c2noc(-c3cc(F)c(Oc4ccccc4)c(F)c3)n2)c(O)nc1=O 2325852869 WUGBQOXQSRNVNY-UHFFFAOYSA-N 498.442 4.078 0 50 JIAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)cc1 670694 MIQHVALKUFRANY-ASSGYOTOSA-N 495.604 4.191 0 50 JIAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 1127014 MZROIPAIQKFUAJ-UHFFFAOYSA-N 460.577 4.304 0 50 JIAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1144940 OPFLAPXGICQWBO-UHFFFAOYSA-N 450.866 4.063 0 50 JIAA O=S(=O)(Nc1ccccc1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 1196028 DTPALKVFYODAJO-UHFFFAOYSA-N 452.351 4.083 0 50 JIAA COc1cc(Cc2cc(OC)c(OC)cc2NC(=O)C2CC2)c(NC(=O)C2CC2)cc1OC 1426680 XLSCGFYQAZZCDX-UHFFFAOYSA-N 454.523 4.009 0 50 JIAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1441264 XIBZXEOFIUMDCJ-CLJLJLNGSA-N 475.541 4.372 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCC)c(Br)c1 2818510 NLXGCRYLXRRJJU-LJQANCHMSA-N 461.381 4.341 0 50 JIAA CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21 2830961 SZYQBLBOAUXCRB-JOCHJYFZSA-N 462.340 4.074 0 50 JIAA CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)ccc21 2856702 YGXKNORWLXBBCJ-DEOSSOPVSA-N 475.570 4.441 0 50 JIAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3cccs3)C2)cc1 9380790 FVHZQQHXOHISPS-LJQANCHMSA-N 496.035 4.313 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)[C@H]1CC(=O)N(CC(C)C)C1 12040340 GDTRRBQWGCKEJX-FQEVSTJZSA-N 474.561 4.023 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 12219039 YNZCARPHECIAMR-UHFFFAOYSA-N 474.513 4.168 0 50 JIAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)c1 12281042 CJKHNSHOIZMSIT-OAQYLSRUSA-N 460.496 4.315 0 50 JIAA COc1ccccc1OCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 12457467 AOKAYTDMPYVRFU-RUZDIDTESA-N 487.600 4.091 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CSC)cnc2n1CCc1ccccc1 14539361 PPUPVVDTPARVAX-UTKZUKDTSA-N 496.633 4.347 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@H](C)CC(C)(C)O)cnc21 14543070 OLTBTSMSHFVYIS-GOSISDBHSA-N 496.608 4.002 0 50 JIAA CCOC(=O)[C@H]1CCCCN1Cc1ccc2c(NC(=O)Cc3ccccc3)c(C(=O)OC)sc2n1 14881441 ZIDCUIXENIGQJW-HXUWFJFHSA-N 495.601 4.182 0 50 JIAA COc1cccc(CCN[C@@H]2CCc3c(sc4ncn(CCc5ccccc5OC)c(=O)c34)C2)c1 14888119 XJFKTISZLHCKKV-OAQYLSRUSA-N 489.641 4.408 0 50 JIAA COc1ccc(C(=O)NC[C@@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)c(OC)c1 14976698 IEZSACNJGQYNAO-QHCPKHFHSA-N 452.595 4.080 0 50 JIAA CC1(C)C[C@@](CCNC(=O)CC[C@@]2(Cc3ccco3)CCC(=O)N2)(c2ccccc2)CCO1 14991666 RYSLLPDDQXLPGX-SVBPBHIXSA-N 452.595 4.284 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(NC(=O)c4ccoc4)c(C(=O)OC)sc3n2)C1 14993645 MBTMHTWFKXMQLO-INIZCTEOSA-N 498.605 4.009 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccc3nccnc3c2)cc2nc(-c3ccccc3)n(C)c12 15066849 NIZFCKCBGUEFDA-UHFFFAOYSA-N 494.555 4.041 0 50 JIAA CCN(CC)[C@@H]1CCN(Cc2ccc3c(NC(=O)COc4ccccc4)c(C(=O)OC)sc3n2)C1 23361926 GVNRFKHRONSRSD-LJQANCHMSA-N 496.633 4.017 0 50 JIAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 96319672 QKRIWOPFVMXZHB-QZTJIDSGSA-N 487.339 4.193 0 50 JIAA C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@@H](C)[C@@H]1C)c1nc(N)nc(N(C)C)n1 229702403 KUKUQDQQTAOEHC-LDDOYCOJSA-N 453.616 4.080 0 50 JIAA CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)NCC(=O)O)[C@@H]2[C@@H]1O 1772580516 MTLPUOZJBFHNSO-FCWTVGIUSA-N 477.686 4.230 0 50 JIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](CS(C)(=O)=O)C3)c12 1875318115 MTIJRLQXLDQLNS-AWEZNQCLSA-N 481.496 4.114 0 50 JIAA COc1ccn2ncc(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)c2c1 1875321482 KAIDBMZQMNHRHC-UHFFFAOYSA-N 454.490 4.043 0 50 JIAA Cc1c(NC(=O)N[C@H](CF)c2cccc(Br)c2)nnn1Cc1ccccc1F 1875336895 OUCDCXTVPLCVIG-QGZVFWFLSA-N 450.287 4.369 0 50 JIAA Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)C(=O)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21 1875352665 OSZWMAJQDRRQHG-NIJXNBFTSA-N 468.532 4.471 0 50 JIAA COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 738583 SXNYFJYVQOAZJQ-UHFFFAOYSA-N 459.546 4.227 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Br)c(OC)c(OCC)c1 1184898 XZWBYATYBZHATB-LJQANCHMSA-N 491.407 4.350 0 50 JIAA COc1ccc(-n2c(SC(C)C)nc3ccc(I)cc3c2=O)cc1 2376530 ZRMMFPIZWMQOIV-UHFFFAOYSA-N 452.317 4.499 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2cccnc2)cc1 9246914 OFSMHHCKXRXGTP-UHFFFAOYSA-N 461.547 4.467 0 50 JIAA COc1cc(Br)c([C@@H]2CC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc1OC 9559862 CUQWRGOUXKVIBD-KRWDZBQOSA-N 474.351 4.396 0 50 JIAA CC1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9720562 YGAUXCHNGTXDPT-UHFFFAOYSA-N 455.407 4.443 0 50 JIAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 12078335 OCRHOVSUXUHZEA-LJQANCHMSA-N 480.512 4.327 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)cc2)CCO3)C1 12097619 IJKVSTZYHQNDKU-VWLOTQADSA-N 492.664 4.120 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccco3)cnc2n1CCc1ccccc1 14538646 DEIRDEYFBXDXMF-LJQANCHMSA-N 488.544 4.246 0 50 JIAA COc1ccc(CN2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)cc1 14741728 NZPGLIZJCZIYKY-UHFFFAOYSA-N 461.606 4.117 0 50 JIAA CCN(CC)C(=O)/C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1 15799568 HAMDKHVRVRXBBY-NCELDCMTSA-N 492.597 4.402 0 50 JIAA CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(N)=O)ccc1OCc1ccccc1 16382367 AHSCSCXEYVMNIN-XMMPIXPASA-N 459.571 4.080 0 50 JIAA Cc1cc(C(=O)NCc2nnc3n2CCN(Cc2cccc(-c4ccccc4C)c2)CC3)c(C)o1 19781807 VOSCWSGJKYYQIY-UHFFFAOYSA-N 469.589 4.452 0 50 JIAA CCN1CCN([C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)CC1 20774810 KQYFAEFZQCAGCO-GOSISDBHSA-N 476.568 4.020 0 50 JIAA Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O 101930011 HLOGVJRVWAHNFV-ZGMMZYFLSA-N 467.363 4.121 0 50 JIAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)cc1 169758649 FUWJRLFOODOIBD-XMMPIXPASA-N 493.007 4.285 0 50 JIAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@@H]2CCCN21 245245213 CBLIVWJSXAKKQY-GSRZOBFVSA-N 470.356 4.041 0 50 JIAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21 252517920 VCYCGVRFGVUJDQ-GKAYAJSDSA-N 489.881 4.098 0 50 JIAA CN(CCCN1CCCCC1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 299771778 XPKDIOSUWFETBU-SSEXGKCCSA-N 487.644 4.237 0 50 JIAA O=C(CSc1ccc(Cl)cc1)N1C[C@H]2CN(Cc3ccc(Cl)s3)C[C@@]2(CO)C1 1772810785 LRWOPXAMGOURDW-VLIAUNLRSA-N 457.448 4.100 0 50 JIAA C[C@H](Nc1ncc(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)cc1Cl)c1cccnc1 1875252717 ALCDWYBHVTWNDA-INIZCTEOSA-N 469.998 4.353 0 50 JIAA O=C1C[C@H](C(=O)N2CCC[C@H]2c2nnc3ccccn23)CN1c1ccc2c(c1)Cc1ccccc1-2 1875254340 FPUOZINWFLSKGN-RDPSFJRHSA-N 463.541 4.017 0 50 JIAA CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2 795636 VICPJOSVYDUUII-FQEVSTJZSA-N 456.911 4.477 0 50 JIAA COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC 1126555 OUEFYUOANHZFNI-IBGZPJMESA-N 460.328 4.041 0 50 JIAA COC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 1747447 HDNCEPCIDFXQDD-OAHLLOKOSA-N 468.575 4.455 0 50 JIAA O=S(=O)(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc2ccccc2c1 2812781 PBOSNIAMDURGTH-UHFFFAOYSA-N 492.416 4.378 0 50 JIAA COc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2903175 JQIOBWUSTVICLD-UHFFFAOYSA-N 491.034 4.452 0 50 JIAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1 8591995 PDICRKHOLCUKBK-HXUWFJFHSA-N 481.892 4.086 0 50 JIAA aggregator CC1=C(C(=O)OCC2CCCCC2)[C@@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559854 UGAQAVJKTKFMMD-OAHLLOKOSA-N 450.329 4.179 0 50 JIAA Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCCn3ccnc3)c3ccccc3n2)cc1 11785144 FSBSWOMQDCJADM-VWLOTQADSA-N 493.611 4.465 0 50 JIAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccccn2)C1 11791400 QFYFZTVPOMGGRZ-FQEVSTJZSA-N 473.573 4.404 0 50 JIAA C[C@H]1CN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)C[C@@H](C)O1 12127091 FUBTYJHSXNCTTN-OYRHEFFESA-N 460.578 4.273 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](N1CCc3c([nH]c4ccccc34)C1)CC2 14732639 GGGUJOPASCESSS-FQEVSTJZSA-N 453.590 4.089 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc(OC(F)F)cc1)CC2 14881740 MOHCLGPDFKNLTH-PKTZIBPZSA-N 476.589 4.371 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)C1 14998059 UXLXBDYOJYCTLI-FREGXXQWSA-N 489.660 4.432 0 50 JIAA O=C(c1ccccn1)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2Cc2cccnc2)C1 20149180 BJIBIJMSHGJUKR-UHFFFAOYSA-N 456.933 4.206 0 50 JIAA O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1cccc(C(F)(F)F)c1 43772392 GGAGMUSEFHEEBF-XPRPYWGDSA-N 458.517 4.338 0 50 JIAA in-vitro O=C(Nc1ccc(Cl)cc1Cl)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21 100721841 AACIAKQJXZKKOL-RXVVDRJESA-N 469.280 4.307 0 50 JIAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3nncn3[C@H]2c2ccccc2)C[C@H]1C 888090017 WNVFVBINJFZSFE-TVWFOQTLSA-N 492.919 4.490 0 50 JIAA CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CC(=O)Nc4cnccc43)c2)cc1 1875345935 NECKIOZDQVNVLA-UHFFFAOYSA-N 478.574 4.132 0 50 JIAA COc1ccc2c(C)c(C(=O)N3CCCCN[C@@H](c4ccccc4)CC(=O)NCCC3)oc2c1OC 2356162273 FPJXHRMNSXWVSG-JOCHJYFZSA-N 493.604 4.222 0 50 JIAA COc1ccc(Br)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1 683336 XUOVFOCYULWRRM-IBGZPJMESA-N 473.352 4.476 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)Nc1ccc2c(c1)OCO2 1058810 IGCOENAYJNMZLX-UHFFFAOYSA-N 481.555 4.048 0 50 JIAA COc1ccc2[nH]c(C)c(CCNC(=O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 1072735 HXGQSGMADKYQAT-UHFFFAOYSA-N 484.405 4.015 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1202643 MOBHJIRVYDDXEE-UHFFFAOYSA-N 486.977 4.346 0 50 JIAA O=C(Nc1cccc(N2CCC(NCc3cnn(Cc4ccccc4)c3)CC2)c1)c1cccnc1 11786024 VQBHUSHHJABSNI-UHFFFAOYSA-N 466.589 4.337 0 50 JIAA COc1ccc(CN2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)cc1 11964639 NQPLKHUGXAHMAP-HHHXNRCGSA-N 467.585 4.236 0 50 JIAA O=C1C[C@@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2)C(=O)N1Cc1ccncc1 12152705 PMPCQJZYTUVNLJ-CUBQBAPOSA-N 471.532 4.171 0 50 JIAA O=C(c1nn(Cc2ccncc2)c2c1CN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2)N1CCCC1 14747651 AYTHBMGGBMQLJO-HHHXNRCGSA-N 497.643 4.421 0 50 JIAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O 14971228 UXTKQEYGVGWLNA-UHFFFAOYSA-N 471.985 4.134 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc(-c3cc(Br)cs3)n2C)cc1 20176814 MLKKBJOFWIPMGD-UHFFFAOYSA-N 453.387 4.436 0 50 JIAA CCn1ncc(CN2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)c1C 20214024 JGPFPMMEIRWBBO-UHFFFAOYSA-N 456.841 4.142 0 50 JIAA O=C(NCCCN1CCOCC1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 83306260 PKZKLMXKJKCFKW-LYBHJNIJSA-N 493.991 4.209 0 50 JIAA CCOC(=O)CC[C@@]12CCC(=O)N1c1ccccc1-c1nc(=O)c(-c3ccc(C(C)C)cc3)nn12 408525796 KMIGAKGAUFCXOX-MHZLTWQESA-N 472.545 4.232 0 50 JIAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@H](Cc3ccccc3)c3nc[nH]n3)c2o1 1776111364 QSMMDVBNEDIMNP-HXUWFJFHSA-N 454.486 4.122 0 50 JIAA O=C(Nc1nc2c(Oc3ccccc3)cccc2s1)[C@H]1CS(=O)(=O)C[C@@H]1C(F)(F)F 1875354744 NNCJMYQYXJZPKL-STQMWFEESA-N 456.467 4.250 0 50 JIAA COC(=O)C1(c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)cc2)CCOCC1 2325819828 RCYGGGVVISAWFW-VQTJNVASSA-N 458.352 4.413 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc1OC 631172 CJWJLAUQAABZNP-UHFFFAOYSA-N 474.966 4.131 0 50 JIAA CSc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)c1 1124850 GGCRLIFVACLEJF-CYBMUJFWSA-N 461.428 4.024 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Br 1174762 SYAQSBFZWHOOHG-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA COc1ccccc1NC(=O)c1sc2nc3c(c(C(F)(F)F)c2c1N)CN(C(C)=O)CC3 1431977 MLKZLFXVLRJZRC-UHFFFAOYSA-N 464.469 4.063 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2987498 ZSLSUFAQQFRWTA-HZHYMEEXSA-N 498.604 4.269 0 50 JIAA CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 11908890 ZSDBQAYWPWSFLF-UHFFFAOYSA-N 473.617 4.355 0 50 JIAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)C3)n1 12128255 XFSJUXLPSCZXDV-DEOSSOPVSA-N 485.563 4.495 0 50 JIAA COc1ccc([C@H](C)N(C)Cc2nc(N3CCCN(C(C)=O)CC3)c3cccc(C)c3n2)cc1 12244817 AMOYLEUUQMOLFU-FQEVSTJZSA-N 461.610 4.198 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCCc2ccccc2Cl)c1=O 12332614 HJPWZHHVCNMSMK-UHFFFAOYSA-N 458.002 4.317 0 50 JIAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@H]3Cc4cccc(-c5ncccn5)c4O3)cc2)c1 12333977 JIGYYPQOGIDXFS-JOCHJYFZSA-N 495.535 4.125 0 50 JIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccccn1)CC2 14753971 TWGMSYGRJJWQCW-UHFFFAOYSA-N 472.589 4.070 0 50 JIAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(CCc5ccccc5OC)c(=O)c34)C2)c1 14990497 LEYQRWCBPZDVAD-HXUWFJFHSA-N 475.614 4.365 0 50 JIAA CS(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16248314 NRUBBYDHOIKIDH-UHFFFAOYSA-N 452.620 4.237 0 50 JIAA COc1ccc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)c(OC)c1OC 16677736 OLFHJTUSARVQCS-QHCPKHFHSA-N 459.550 4.218 0 50 JIAA C[C@@H](Cc1ccccc1F)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N2CCCC2)c1 19740911 LJGKLJVDZCQVGY-IBGZPJMESA-N 460.553 4.430 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 20045837 GSXILVYBMZNMDE-RUZDIDTESA-N 497.039 4.374 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCc3nc(C)no3)ccc2c1 1857526697 TYEIZJLRFSVUGP-UHFFFAOYSA-N 473.485 4.116 0 50 JIAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCc2nc3ccc(F)cc3[nH]2)cc1 1857526896 KSXAKUPZENPEQJ-UHFFFAOYSA-N 461.449 4.244 0 50 JIAA COc1ccc([C@H]2CCCN2C(=O)Nc2cccc(S(=O)(=O)C3CCOCC3)c2)cc1F 1875328026 VBQOAXMCVZURMG-OAQYLSRUSA-N 462.543 4.156 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 652657 FAGJVZQLDLCXSJ-UHFFFAOYSA-N 454.548 4.318 0 50 JIAA Cc1ccc(C)c(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3cc(C)ccc3C)n2)c1 671717 XPJIMLGDABXDIW-UHFFFAOYSA-N 459.498 4.395 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 880113 RIWIHKGLDQFSPP-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)c1 1108409 MVGDSLFCWNZYNR-FQEVSTJZSA-N 488.013 4.335 0 50 JIAA COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O 1128031 DJNONTNATYZCAY-RQZCQDPDSA-N 465.886 4.276 0 50 JIAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 1196887 HZAXNEMXRRFESU-UHFFFAOYSA-N 487.375 4.183 0 50 JIAA CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1 4472693 JDHQIZULYLBAOG-SQJGXBMISA-N 475.320 4.410 0 50 JIAA CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12 11790821 BCUVAHPWTYMLSX-UHFFFAOYSA-N 474.536 4.471 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCCSc4nncn4C)CC3)cc2)c(C)c1 11982921 GXSOMZKSBAACFY-UHFFFAOYSA-N 464.639 4.035 0 50 JIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc3ncccc3c1)CC2 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CSc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)cc2)cc1 6348655 XUMWMFWWGJHJAS-UHFFFAOYSA-N 487.672 4.216 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11998790 GFGYRXVYZQUZHW-YIXXDRMTSA-N 469.626 4.007 0 50 JIAA O=S(=O)(c1cccc2nsnc12)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 12151879 GMJQKLZFWSHRMB-OAQYLSRUSA-N 496.614 4.035 0 50 JIAA COCC[C@@H]1CCCCN1C(=O)c1cc(NC(=O)C2CCCCC2)cc2ncn(CCOC)c12 12152110 ZUPPRKUFEWSZPE-NRFANRHFSA-N 470.614 4.233 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)N2CCc3ccccc3C2)c1=O 12163352 AYILKVOJEJWZBC-XMMPIXPASA-N 491.632 4.069 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)CCC(=O)c1ccc(F)cc1 14882306 XKFSRSBJASUPPK-QHCPKHFHSA-N 479.508 4.186 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)N2CN(c3cccc(C)c3)c3nc4ccccc4nc32)cc1 22216140 ZPZBPUBKNNOSRH-UHFFFAOYSA-N 459.531 4.201 0 50 JIAA CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101326435 GYRDWOBVPDFQIO-KCRBMJMASA-N 493.401 4.368 0 50 JIAA CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169294774 NJNHMQHWMOVCTF-LFGUQSLTSA-N 457.548 4.415 0 50 JIAA COc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccsc2)c1 170618355 WSNSDDAYWJTDNU-OAQYLSRUSA-N 455.561 4.120 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 226980898 TVAZPMIFQMFVAP-BHDDXSALSA-N 450.878 4.105 0 50 JIAA CC(C)(C(=O)N1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1cc(F)cc(-c2nn[nH]n2)c1 1875340454 BTOMICMOQMOPFZ-GOSISDBHSA-N 491.354 4.220 0 50 JIAA COc1cccc(CN(C)c2nnc(C3CCC3)n2CCc2ccc(OCC(F)(F)F)nc2)n1 2325842741 HBKZNUSKPAMQQL-UHFFFAOYSA-N 476.503 4.164 0 50 JIAA O=C1NCc2cc(C(=O)N3CCC4(CCN(C(=O)c5ccc(Cl)c(Cl)c5)CC4)C3)ccc21 2325901418 FAINAUNOZHDXCF-UHFFFAOYSA-N 472.372 4.005 0 50 JIAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3n2)cc1 1181442 ZFWZFSCDLWWXEA-UHFFFAOYSA-N 491.573 4.272 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)CCOc3ccccc3)nc3ccccc23)CC1 12158109 OSVVTPZVUDIDLO-UHFFFAOYSA-N 497.599 4.050 0 50 JIAA COc1ccc(OC)c(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1 15919359 ILTQSDGEIOPWMC-UHFFFAOYSA-N 492.663 4.081 0 50 JIAA COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)ccc1Cl 16188703 KYHOTSJSJRTUOE-UHFFFAOYSA-N 488.949 4.213 0 50 JIAA COc1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1OCc1ccccc1 19890050 GIFCCEPGXDEEET-UHFFFAOYSA-N 487.021 4.434 0 50 JIAA CC(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)C)cc3)CC2)cc1 20149435 GVZFKHPHBATYJJ-UHFFFAOYSA-N 492.708 4.491 0 50 JIAA COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 169758335 AWZGPQVUMPEQGF-KRWDZBQOSA-N 459.384 4.174 0 50 JIAA CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc1 245245230 CFNNVLGMYNIWNT-YQMRLJPGSA-N 455.477 4.043 0 50 JIAA Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O 263617617 OTDFZHBFPSOTFN-UHFFFAOYSA-N 470.529 4.454 0 50 JIAA C[C@H](NC1(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CCOCC1)c1ccccc1 1875308360 BSDKUVNURRXRBS-INIZCTEOSA-N 474.483 4.385 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1Cl 814070 MMGNQKXUTNMFQS-UHFFFAOYSA-N 491.053 4.231 0 50 JIAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)ccc1OCc1ccccc1 847707 QSVTXGMGDFRDHH-LJQANCHMSA-N 450.413 4.008 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1144131 DHUAUOQPZSUCDG-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cccc(Br)c2)cc1 1174467 DTKCKYRVJLIPFS-UHFFFAOYSA-N 465.413 4.355 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCCC[C@H]2c2cccnc2)CC(=O)N(C2CCCC2)C1=O 11791024 YCQCXTPNZQKIOD-CUBQBAPOSA-N 459.590 4.473 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1ccccc1)CC2 12099072 AUDWKOMKCBOYBR-RPBOFIJWSA-N 455.558 4.145 0 50 JIAA O=C(NCc1c(F)cccc1F)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12128612 YJMBYLZBEDNBOS-UHFFFAOYSA-N 475.455 4.144 0 50 JIAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2 12374619 BPXZXWGRWYMIOV-GOTSBHOMSA-N 451.862 4.329 0 50 JIAA O=C(CC1CCCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12571048 XOVLSSUZCMSKMH-MHZLTWQESA-N 494.661 4.342 0 50 JIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N(C)C)C(=O)c1cccc(OC)c1OC 14888981 UZJUAASPORTLIV-UHFFFAOYSA-N 457.958 4.260 0 50 JIAA COCc1c(C(=O)NCC2(N3CCCCC3)CCCC2)cnn1-c1ncc(C)c(-c2cccs2)n1 14992295 KCVKTNFCEHDYCU-UHFFFAOYSA-N 494.665 4.374 0 50 JIAA COc1ccc(CNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1OC 19743161 WNEYHYXCLMQDLH-SANMLTNESA-N 464.537 4.485 0 50 JIAA COc1ccc(CN2C(=S)N[C@H]3c4cc(Cl)cc(Cl)c4O[C@@]2(C)[C@H]3C(=O)N(C)C)cc1 245247549 VOQRNMMKFIGOKW-FGSXEWAUSA-N 480.417 4.246 0 50 JIAA CNC(=O)c1cc(NC(=O)c2cc(-c3ccccc3OC)nc3onc(C)c23)ccc1Cl 1875258539 MPKXRHMTFCFIRK-UHFFFAOYSA-N 450.882 4.472 0 50 JIAA O=C1CCCc2cc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Br)c(F)c4)C3)ccc2N1 1875323018 RXQYTCPICAVTLT-MRXNPFEDSA-N 488.357 4.354 0 50 JIAA Cn1c(C(=O)N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)cc(=O)c2ccccc21 1875362404 CXRIENDGUMEUEV-UHFFFAOYSA-N 467.569 4.076 0 50 JIAA 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Cc1ccc(CN(C)C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)cc1 12051748 KBWRFJIOFHGNKW-XMMPIXPASA-N 458.480 4.222 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC(Cc4ccccc4)CC3)CCC(=O)N2)c(F)c1 12054700 MYTBYELCCHIGES-MHZLTWQESA-N 452.570 4.287 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)[C@@H](c2ccccc2)C2CCCC2)CC3)CC1 12282260 QCPBDBHKDLTXFZ-RPBOFIJWSA-N 495.664 4.326 0 50 JIAA O=C1c2cccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2C(=O)N1Cc1nccs1 12453955 BMZBUUHXNRMOTP-UHFFFAOYSA-N 486.519 4.280 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1Cc1ccco1 14538870 ABEGYGJAFWWNKY-INIZCTEOSA-N 476.533 4.288 0 50 JIAA Cc1ccc([C@@H]2Cc3c(C(=O)N(C)C[C@H]4COCCO4)c(=O)cc(C)n3-c3ccccc3S2)s1 14994772 KBKOUQAOJSZGGJ-UUOWRZLLSA-N 496.654 4.393 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)c3cccs3)cc12 20255212 FUGZJVSQYZOMIC-KRWDZBQOSA-N 455.580 4.201 0 50 JIAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N(C)C2CCCCC2)c1 20271434 QFUXGGPIHNZFIK-UHFFFAOYSA-N 493.648 4.141 0 50 JIAA Nc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n[nH]1 229471710 XDPAJJMCQFSMGI-OUCXFHLZSA-N 456.622 4.425 0 50 JIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 230028094 FBEBUSUVRUEQDQ-AOYPEHQESA-N 475.614 4.268 0 50 JIAA COc1cccc(C(=O)NN2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 252427645 AVWAARJGOXGXKN-CXSMSNRLSA-N 452.510 4.079 0 50 JIAA COC(=O)C[C@H](c1ccccc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263585183 GAUWFPKJEUJOAU-DWXRJYCRSA-N 463.486 4.024 0 50 JIAA biogenic COc1ccc(C(=O)NC(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)cc1 1126452 PNWMGJPNYKITNP-UHFFFAOYSA-N 473.373 4.233 0 50 JIAA Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 2853744 FWZDAKDLGUWSIH-UHFFFAOYSA-N 486.375 4.128 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 2982351 HMINOQCICJXYLN-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12 6267423 PLTFDYTXIVVJKT-UHFFFAOYSA-N 461.499 4.075 0 50 JIAA COc1ccc(OC2CCN(C(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)CC2)cc1 12184577 IRKLKGPWDTWNBN-SANMLTNESA-N 470.997 4.390 0 50 JIAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NCCN2CCC(c3ccccc3)CC2)c1=O 12572843 MPOFUUIHJVMKIR-UHFFFAOYSA-N 492.664 4.055 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3cccnc3)CC2)N(C)C(=O)CCSC)c1 14884755 FSSXJFCCDPGHTK-YHZGQTRVSA-N 481.662 4.165 0 50 JIAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc2c1CCCCC2 20168465 SXKIYFFDSDUIQB-UHFFFAOYSA-N 459.637 4.418 0 50 JIAA Cn1cc(C(=O)Nc2ccccc2Br)c(C(=O)Nc2ccccc2Br)n1 20616586 ZZKBVNRTHRBDQX-UHFFFAOYSA-N 478.144 4.450 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 137958030 PMPHXELDAIEPJO-SGIRGMQISA-N 474.513 4.072 0 50 JIAA COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1 217792426 ICXZYTIWQXBMPN-MRXNPFEDSA-N 488.448 4.107 0 50 JIAA biogenic CCOc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471184 NNBXWTBOKXNDGE-AQWTWLKTSA-N 486.568 4.403 0 50 JIAA COCc1nc([C@H](Cc2ccccc2)NC(=O)Cc2c(-c3ccccc3)oc3c(=O)cc(C)oc23)n[nH]1 1776111499 BVVBKNBJGZQRGK-NRFANRHFSA-N 498.539 4.269 0 50 JIAA O=C(Nc1cccc(C[S@@](=O)c2ccccc2)c1)N[C@H]1CCCN(c2ccccc2F)C1=O 1875280260 KJVVJAYCOQXLMN-ULKXQASOSA-N 465.550 4.451 0 50 JIAA CCC[C@H](NC(=O)c1cnnn1-c1cccc(Cl)c1Cl)C(=O)N1CCc2sccc2C1 1875340828 ULSCJEUDWSPMLN-HNNXBMFYSA-N 478.405 4.119 0 50 JIAA O=C(Nc1cccc(Cn2cccn2)c1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820244 JGTQJIOOFQZFFR-UHFFFAOYSA-N 457.361 4.458 0 50 JIAA COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1F 936915 DRBIOCAFQNVJJZ-XMMPIXPASA-N 486.507 4.327 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(F)cc2)cc1 1063068 BJHNPYYLPDIBPD-UHFFFAOYSA-N 456.539 4.078 0 50 JIAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1-c1ccccc1 1801753 MSMJNZHVIRKSCM-UHFFFAOYSA-N 465.560 4.298 0 50 JIAA CCOc1ccccc1CNC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)CC1 8603276 FYKJEFIYJRJJOJ-UHFFFAOYSA-N 495.645 4.203 0 50 JIAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnn3cccnc23)CC1 12038651 MDEFCERKUWAHTJ-QHCPKHFHSA-N 473.602 4.027 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)[C@@H]1CC=CCC1)C2 12325279 PJXPOHNKUVXFBF-QGZVFWFLSA-N 488.631 4.193 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1 13590916 OILRDJQEPOZXLF-OBXYEHHASA-N 473.381 4.105 0 50 JIAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](NC1CCN(Cc3ccccc3)CC1)CC2 14754617 JFVPHFVPRMMJHV-VWLOTQADSA-N 477.697 4.277 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2 14999589 OQYOWSQRYPRGDO-AEFFLSMTSA-N 463.603 4.460 0 50 JIAA Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1ccc(Br)o1 20427776 JMTMRMLGPYEROV-UHFFFAOYSA-N 483.417 4.468 0 50 JIAA Cn1nc(C(=O)Nc2ccccc2Br)cc1C(=O)Nc1ccccc1Br 20617483 RDAFHCJIUWYKGN-UHFFFAOYSA-N 478.144 4.450 0 50 JIAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc(OC)c3OC)[C@H]2C1=O 239425703 VANPQKMLYDGWDM-VDKIKQQVSA-N 474.513 4.154 0 50 JIAA COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc2c1OCCO2 253414317 XBYAMOZUTVNMFY-HSZRJFAPSA-N 473.529 4.202 0 50 JIAA biogenic C[C@@H]1CN(C(=O)Cn2cc(NC(=O)c3ccccc3SCc3cccs3)cn2)C[C@@H](C)O1 1875327205 OSQYVGAHSNRLOY-IAGOWNOFSA-N 470.620 4.125 0 50 JIAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)c1ccc2c(c1)CC[C@@H](N)C(=O)N2 2325853628 XBDXKTDGRKURSH-VGOFRKELSA-N 453.546 4.071 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 662041 ZFOAQLTVFUYKKY-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 1109121 XYJNDGMIUKRESD-MDWZMJQESA-N 476.627 4.237 0 50 JIAA O=C1NC(=O)[C@@](CCc2ccncc2)(Cc2ccc(F)cc2)C(=O)N1c1ccc(Br)cc1 1128338 YGMHDYRIZIFWFB-XMMPIXPASA-N 496.336 4.428 0 50 JIAA Cc1cc(=O)n2c(C(=O)Nc3ccc(Br)cc3)c(C(=O)Nc3ccccc3)sc2n1 1320924 HNWATSIXKJUNML-UHFFFAOYSA-N 483.347 4.332 0 50 JIAA CCOC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)CC1 2791380 DOMODONDDHMEPE-UHFFFAOYSA-N 487.891 4.044 0 50 JIAA Cc1ccc(Cn2cc(-n3c(S)nnc3Cn3nc(C(F)(F)F)c(Cl)c3C)cn2)cc1 2808533 PEGFRVDKWBHVHJ-UHFFFAOYSA-N 467.908 4.335 0 50 JIAA COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cccs1 2846862 SHOZXINXIKCWMQ-UHFFFAOYSA-N 471.560 4.153 0 50 JIAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)CCc1c[nH]c3ccccc13)C2 11782254 MXZTZPYARCFFGL-UHFFFAOYSA-N 472.614 4.309 0 50 JIAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)NC[C@@H](C)c3ccccc3)c2n1Cc1ccccc1 11789233 QCQUBHBDUDKLNG-GOSISDBHSA-N 476.602 4.298 0 50 JIAA CN(Cc1cccc(OC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1)Cc1ncc[nH]1 11912071 PMYAMFVTIYUDTO-UHFFFAOYSA-N 490.629 4.427 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCc1scnc1C)C2 11964803 LAHZUKYSHZJWCX-UHFFFAOYSA-N 480.659 4.324 0 50 JIAA OC1(c2ccc3c(c2)CN(Cc2ccc4c(c2)OCO4)CCO3)CCN(c2ccccc2F)CC1 12151981 GWLQYOFSIARSDB-UHFFFAOYSA-N 476.548 4.437 0 50 JIAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2 12374618 BPXZXWGRWYMIOV-XZOQPEGZSA-N 451.862 4.329 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN([C@H]3CCc4ccccc4C3)CC2)N1CCc1ccccc1 14740614 BXGJZPFLFYVKFC-NDEPHWFRSA-N 494.639 4.481 0 50 JIAA O=C([C@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)CC2)N1CCN(Cc2ccccc2)CC1 14951035 IIIMLGKGLFETOV-RUZDIDTESA-N 492.063 4.345 0 50 JIAA CN(CCc1cnn(C)c1)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 14995119 MTLDZIFERHOIEU-UHFFFAOYSA-N 470.577 4.452 0 50 JIAA Cc1cccc(C)c1N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O 15821757 KFNSDFZBZIFWOD-UHFFFAOYSA-N 491.657 4.003 0 50 JIAA Cc1ccccc1[C@@H]1CCN(CCNC2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 22917670 NBGZMUVGLGNZSS-HSZRJFAPSA-N 484.648 4.085 0 50 JIAA CSCC[C@@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2[nH]1 223233136 XURRWOQAMCMTFU-JOCHJYFZSA-N 463.607 4.444 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239025417 BOGOVMWWRNKROX-MAKNZWJESA-N 484.552 4.309 0 50 JIAA CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c1 239434051 YXOUAPPFIXFULU-WUYMVFMYSA-N 484.552 4.453 0 50 JIAA CC(C)C[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C 252508556 XOYDTCGEQBWDLH-JOCHJYFZSA-N 460.582 4.142 0 50 JIAA O=S(=O)(N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1 263639697 DWBXCSXXJMBQTI-ZDUSSCGKSA-N 454.301 4.355 0 50 JIAA C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(=O)N1CCC[C@H](C(N)=O)C1 1875257321 MZVVCMOWYLGLFE-CSMGZNJUSA-N 497.595 4.381 0 50 JIAA COc1ccccc1CN(Cc1nc(Nc2ccc(C)cc2)[nH]c(=N)n1)c1ccc2nc(O)[nH]c2c1 1875317816 JRCSMEZAOASVAA-UHFFFAOYSA-N 482.548 4.133 0 50 JIAA C[C@H](C(=O)N1CCCCCC1)N1CCN(C(=O)C(C)(C)c2ccc(Cl)c(Cl)c2)CC1 2325825428 PRTVEMKHFOCWNS-QGZVFWFLSA-N 454.442 4.206 0 50 JIAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1OC 633445 YMWYRLRABBKNAT-UHFFFAOYSA-N 461.543 4.442 0 50 JIAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc(OC)c1OC 674197 UONCXHFMPISMKX-UHFFFAOYSA-N 470.547 4.382 0 50 JIAA COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 2688497 YAZXMDBLIOPCBP-UHFFFAOYSA-N 490.899 4.262 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2850941 AJQWZWMHIVBHGH-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(Br)c1 2853663 PWGMSIDIQTXDRO-UHFFFAOYSA-N 490.325 4.310 0 50 JIAA COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1 9669115 JTAJFUGNQGQSPO-UHFFFAOYSA-N 459.546 4.227 0 50 JIAA COc1cc(CN(Cc2ccncc2)C(=O)[C@@H]2CCCO2)ccc1OC1Cc2ccccc2C1 11791237 XILXFRMIBHRZHX-SANMLTNESA-N 458.558 4.344 0 50 JIAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1 14955010 VYZNWCZEBFQGPC-OAQYLSRUSA-N 468.981 4.479 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 15007965 JDQKEESESJXMJO-UHFFFAOYSA-N 461.488 4.281 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(F)cc3C)n2)cc1NC(=O)C(C)C 16648186 ZODYQRDIHCFLNP-KRWDZBQOSA-N 450.514 4.460 0 50 JIAA COc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCc1ccccc1 19850751 RUXHFOKLOJFNOR-UHFFFAOYSA-N 466.603 4.089 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 229896495 KTAILKMMKASGQV-BREDGVMVSA-N 476.747 4.078 0 50 JIAA CCc1ocnc1C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952861586 BISQISIPDCESDU-UHFFFAOYSA-N 459.546 4.167 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NC3CCN(C(C)=O)CC3)ccc2c1 1857526468 IEYUFPUOFBAJGF-UHFFFAOYSA-N 488.540 4.193 0 50 JIAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](c3ccc(O)cc3)C3CC3)CC2)c(C)c1C 1875334614 WYXZDWGPFYZQDP-VWLOTQADSA-N 484.662 4.351 0 50 JIAA CC(C)[C@@H]1c2cc(F)ccc2CCN1C(=O)Nc1ccc(S(=O)(=O)N=S(C)(C)=O)cc1 2325828652 NMYFFHIPUVKCGI-HXUWFJFHSA-N 467.588 4.029 0 50 JIAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 1143521 AHRRAQPZLBPSKY-UHFFFAOYSA-N 450.351 4.478 0 50 JIAA Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2ccc(I)cc2)cc1 1182356 ANCAAZRPPZVGSD-LJQANCHMSA-N 460.271 4.244 0 50 JIAA COC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CCCCCC2 2863849 ZSFXUKVFIJOMME-UHFFFAOYSA-N 499.456 4.125 0 50 JIAA CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(C)C 8829018 QRKCGCNHZULPSK-QGZVFWFLSA-N 471.695 4.024 0 50 JIAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3cc(C)nn3C)CC2)cc1OC 11789581 NBFLWTBBLFCWAN-UHFFFAOYSA-N 477.540 4.379 0 50 JIAA CC(C)CN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccccc3F)CC2)C1=O 11880950 BNJRBSGYGFTOCI-SANMLTNESA-N 455.549 4.366 0 50 JIAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCc4cccc(Cl)c4)CC3)cc2)CC1 12152862 NNHZEBZURRSOPI-UHFFFAOYSA-N 499.055 4.055 0 50 JIAA COc1cccc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)c1 12165673 SQOPGRXDKHQHON-MUUNZHRXSA-N 462.590 4.321 0 50 JIAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(N(C)c4ccccc4)cc2)CC3)cc1 12247327 XDLIYLXHUGNROJ-UHFFFAOYSA-N 494.643 4.385 0 50 JIAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1Br 12379434 XQRSJGPEVYCIAH-UHFFFAOYSA-N 466.763 4.032 0 50 JIAA CCCN(CCC)C(=O)[C@@H](Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1 13907153 FDBWMYOFXWMGEY-AREMUKBSSA-N 467.654 4.397 0 50 JIAA world O=C(c1cc(C2CC2)on1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14732329 MHYQNXFYKCBYSW-UHFFFAOYSA-N 490.579 4.204 0 50 JIAA COc1ccc(OC)c(CN2CCC3(CC2)C[C@H]3C(=O)N(C)CCOc2ccc(C)cc2)c1 14878735 UXXIZYSRCKCBHI-DEOSSOPVSA-N 452.595 4.152 0 50 JIAA CN(CCc1ccccc1)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14990974 WQBXFZWJNWVMGG-XMMPIXPASA-N 493.648 4.185 0 50 JIAA COc1ccc(/C=C/C(=O)NC[C@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)cc1OC 15007916 YXBXWFUPEPGJPV-CVJKAFSHSA-N 478.633 4.480 0 50 JIAA COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 15017546 ZBJYRCMMFYEABF-XCZPVHLTSA-N 455.558 4.284 0 50 JIAA CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)cc12 19790628 QCILYEVZKRWOPC-UHFFFAOYSA-N 459.340 4.108 0 50 JIAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101197937 QYJOFYKDDSIYAB-DOXZYTNZSA-N 453.391 4.494 0 50 JIAA Cc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1cccc(F)c1 170618325 NBSYANRJLNJLFO-HSZRJFAPSA-N 487.578 4.046 0 50 JIAA CCN(C(=O)CN1C(=O)NC(CC)(CC)C1=O)[C@H](c1cccnc1)c1csc2ccccc12 1875322216 MLPJAQHNZBBAOG-JOCHJYFZSA-N 464.591 4.345 0 50 JIAA Cc1cc2ccc(C(=O)N[C@@H]3CC[C@@H]4CN(C(=O)c5cc(F)c(Cl)cc5F)C[C@@H]43)cn2c1 1875326960 NJZPABOVUZCBBR-JVJLVOBOSA-N 457.908 4.460 0 50 JIAA Cc1cc(-c2nc(Cc3cccnc3)nn2-c2cc(O)nc3ncccc23)cnc1C(F)(F)F 1875347980 DMRAQFKBZHUXBD-UHFFFAOYSA-N 463.423 4.291 0 50 JIAA CCC[C@H](C(=O)N(C)C1CC(NC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2Cl)C1)N(C)C 2325839149 KIWLKUPTANLUNT-MGYIXDEASA-N 484.866 4.042 0 50 JIAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(Br)cc1 2062806 WFTSLKKHMLJGIN-UHFFFAOYSA-N 458.308 4.032 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc(C(=O)Nc2ccccc2)c1C 2191901 AEBQVUMBCJRPHE-SFHVURJKSA-N 462.421 4.299 0 50 JIAA O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)cc1 9233649 KDFGGEYPFWUHEZ-IBGZPJMESA-N 477.948 4.027 0 50 JIAA CC[C@]1(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11978491 ACXUOQXPWUQAMA-HHHXNRCGSA-N 490.629 4.400 0 50 JIAA Clc1cc2c(cc1COc1nc3cc4c(cc3cc1CNC[C@H]1COCCO1)CCC4)OCO2 14880374 JEOKBARQXXGYFY-NRFANRHFSA-N 482.964 4.190 0 50 JIAA O=C(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 16225959 ZSXNQRDZNWPDHK-UHFFFAOYSA-N 489.447 4.161 0 50 JIAA CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 20214250 SJQGPSCUPAQBNF-UHFFFAOYSA-N 476.649 4.408 0 50 JIAA O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 20294279 DJFYBISBHODJNA-VWLOTQADSA-N 464.993 4.129 0 50 JIAA COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758829 AYEZOPXGEWCWJS-XMMPIXPASA-N 492.551 4.102 0 50 JIAA CC[C@H](C)C(=O)N1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2)C1 1436622157 KDIXQKXNRGXNPL-BVSLBCMMSA-N 457.615 4.092 0 50 JIAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCCCN(C)C)cc1 1857526816 ZRZDFLGIFUDXNL-UHFFFAOYSA-N 462.546 4.442 0 50 JIAA Cc1ccc(NC(=O)c2nnc(CN3CCC(C(=O)Nc4cc(Cl)ccc4O)CC3)s2)cc1 1875308876 DSVMWBRREPKHOH-UHFFFAOYSA-N 485.997 4.309 0 50 JIAA O=C(OCc1ccccc1)N1CCO[C@@H](c2nc([C@@H]3CCCN3C(=O)C(F)(F)F)cs2)C1 1875320006 CFQRIJWZLKILFE-DLBZAZTESA-N 469.485 4.079 0 50 JIAA CN(C[C@@H](O)c1cccc(Br)c1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 1875355009 XDTBOLZWBNVDIU-CQSZACIVSA-N 472.710 4.475 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccccc2)cc1OC 1128662 QKKIHRYTSSGMPY-UHFFFAOYSA-N 472.588 4.260 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1171505 WNKCCZZWSGIGSG-UHFFFAOYSA-N 450.866 4.162 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 8915544 WFBDNPCVBFZVBV-LXGKNYBDSA-N 472.610 4.371 0 50 JIAA CC1=Nc2ccccc2N=C(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)[C@H]1c1ccccc1 9304164 XWMJJYGEOGGWLP-GAJHUEQPSA-N 450.498 4.407 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)CC2 11784864 SWKMNMGSEOBJHO-DEOSSOPVSA-N 498.627 4.184 0 50 JIAA COc1ccc(OC)c(C(=O)N(Cc2cccnc2)Cc2ccc(O[C@@H]3CCOC3)c(OC)c2)c1 11790522 DDQWULUAXHVSFV-JOCHJYFZSA-N 478.545 4.118 0 50 JIAA Cc1cccc(CCNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)n1 12035085 RZMFGEVKDIUKOR-UHFFFAOYSA-N 464.573 4.371 0 50 JIAA CC[C@@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 12157978 UWLVWXSEGFSHAV-OAHLLOKOSA-N 479.499 4.320 0 50 JIAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCCCC1)C2 14749251 GHSAQSNAUVGURG-QHCPKHFHSA-N 464.654 4.115 0 50 JIAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3cncs3)CC2)n1 14996703 SOTUZMJARLOTJI-UHFFFAOYSA-N 458.584 4.498 0 50 JIAA C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1 20608131 ZEJIWNWXEYLTSV-CQSZACIVSA-N 483.454 4.150 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)/C=C/c1cccc(F)c1 55245214 JOQMJRYJINEBTP-JXMROGBWSA-N 495.536 4.197 0 50 JIAA Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)cc1Br 101317438 JJNCOCPXCPNJIZ-VRIGVRMUSA-N 493.401 4.423 0 50 JIAA O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1I 230002201 GZHXOGAEXSANMA-PWRODBHTSA-N 496.304 4.342 0 50 JIAA COc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)ccc1Br 231426125 WKCZUTVMSBIXNE-UHFFFAOYSA-N 480.211 4.275 0 50 JIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccccc1Cl 245254789 BZLWMYVSAZFXPX-RSVQHBCJSA-N 452.913 4.346 0 50 JIAA COc1ccc(Cl)cc1NC(=O)C[C@@H]1Cc2c(O)nc(SCCC(C)C)nc2NC1=O 1848442775 IWHXWWOSRVUJJE-LBPRGKRZSA-N 464.975 4.122 0 50 JIAA Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cc1OCCN 1857702230 FPSQQCMZRQQMDE-RUZDIDTESA-N 465.638 4.045 0 50 JIAA Cc1ccc(S(=O)(=O)N(C(=O)/C=C/c2c(Cl)nc3sccn23)c2ccc(O)cc2)cc1 1875255647 VIYZOTKIOLKTOU-ZHACJKMWSA-N 473.963 4.499 0 50 JIAA O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1 1875346369 BKQYCFOGAOZQBE-NYVOZVTQSA-N 455.002 4.132 0 50 JIAA Cc1nc[nH]c1C(=O)NC[C@H](NC(=O)c1cncc2c1CCCC2)c1ccc2ccccc2c1 1875361563 VLFUHJJQJKQVFM-DEOSSOPVSA-N 453.546 4.046 0 50 JIAA Cc1nc([C@H]2CCCN([C@@H](C)C(=O)Nc3nc4ccc(F)cc4s3)C2)oc1C(=O)NC1CCC1 2325757662 GDWISMSIOJGXLY-GJZGRUSLSA-N 485.585 4.221 0 50 JIAA O=C(NCC1(NC(=O)[C@@H]2Cc3cc(F)cc(F)c3O2)CCC1)c1ccc(C2CCCCC2)o1 2325828578 LITCBGHZECKPIQ-NRFANRHFSA-N 458.505 4.378 0 50 JIAA O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1cccs1)Nc1ccc(F)cc1 1077773 ANTMAISSEMRPIJ-FQEVSTJZSA-N 453.564 4.414 0 50 JIAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc(OC)cc1OC 1117660 HXJMAJSZWIFMED-UHFFFAOYSA-N 477.435 4.440 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)CC1 1145971 YJZQCCMHMLVXSS-UHFFFAOYSA-N 490.840 4.070 0 50 JIAA COc1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 1164186 RTNVQISTRWFTCY-UHFFFAOYSA-N 462.930 4.317 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccc(Cl)cc2)cc1 2698948 XIVPUVAYSPVRJO-UHFFFAOYSA-N 493.976 4.426 0 50 JIAA COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2984310 RJZPYMFEKAQJTI-UHFFFAOYSA-N 472.994 4.211 0 50 JIAA CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 4284381 SHJZHFAOEGNFGY-UHFFFAOYSA-N 466.534 4.379 0 50 JIAA in-vitro O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O 8598218 PDGDOEKDLUSFFS-UHFFFAOYSA-N 472.522 4.203 0 50 JIAA COc1ccc(Cn2ccc3nc(C)c(C(=O)NCc4ccc(SC)cc4)cc3c2=O)cc1 8605568 HRUUXIKMNCSQJP-UHFFFAOYSA-N 459.571 4.414 0 50 JIAA CC1CCN(S(=O)(=O)c2ccc(C(=O)NCCOc3cccc(Cl)c3Cl)cc2)CC1 9289320 BWGZRCLYQDXCIL-UHFFFAOYSA-N 471.406 4.223 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 11912160 HDNWDANCKIVNCY-FTJBHMTQSA-N 494.636 4.299 0 50 JIAA CN(Cc1cccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1)Cc1cccc2ccccc12 11970839 LKENJIPIZOLYJD-LJAQVGFWSA-N 487.644 4.174 0 50 JIAA Cc1csc([C@@H](C)N(C)C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)n1 12166346 PZNNIUGLAXEYHA-WXTAPIANSA-N 461.587 4.355 0 50 JIAA Cc1ccsc1CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 14741733 LGQMLEALLXGFHC-UHFFFAOYSA-N 474.630 4.493 0 50 JIAA CCN1C(=O)C[C@](CC(=O)N(C)Cc2nc3c(s2)CCCC3)(c2cccc(C(F)(F)F)c2)C1=O 14884633 QIWATBMPLCKVLW-HSZRJFAPSA-N 493.551 4.106 0 50 JIAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 15002732 GTRZVZVTPPLRLQ-MUUNZHRXSA-N 463.622 4.139 0 50 JIAA COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 15017547 ZBJYRCMMFYEABF-IAPPQJPRSA-N 455.558 4.284 0 50 JIAA COc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1S(=O)(=O)N1CCCCCC1 15441296 JDELHELUUCRMNO-UHFFFAOYSA-N 478.570 4.209 0 50 JIAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5)oc4C)CC3)c2c1 20177574 XQWSNXBNOZWXCB-UHFFFAOYSA-N 459.546 4.473 0 50 JIAA Cc1c(Br)ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1C 239231228 VEDLFFDUZBOSRS-NMIRTCPBSA-N 481.390 4.429 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 245313069 ZKYGSPSZRQWGMK-FCBCXNLDSA-N 458.901 4.495 0 50 JIAA CC(C)N1CC[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc3c(c2)CCCO3)[C@H](c2cnn(C)c2)C1 849522374 KUIPOBDMMFKVFQ-NSVAZKTRSA-N 472.633 4.465 0 50 JIAA O=C(Oc1cccc(N2CCCC2=O)c1)c1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)s1 917628187 FWCMVXZTCFPZQZ-UHFFFAOYSA-N 490.537 4.440 0 50 JIAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)NC[C@@H](CO)Cc1ccc(Br)cc1 1875336283 BSTFFJCLHYLGKE-FQEVSTJZSA-N 471.399 4.283 0 50 JIAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)NC(=O)N1 725834 CYDDHXLFCQZQHS-MRXNPFEDSA-N 465.145 4.478 0 50 JIAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(OC)c1 1050988 OUZSKAAABNEYMX-RUZDIDTESA-N 496.357 4.474 0 50 JIAA C[C@@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3 1123595 NGSGKEWNBARVCJ-AWEZNQCLSA-N 456.637 4.354 0 50 JIAA COc1ccc2ccccc2c1CNC1CCN(c2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)CC1 11788068 AJSVXGBBOBZGON-RUZDIDTESA-N 473.617 4.204 0 50 JIAA CC(=O)Nc1cc(C(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)cc2ncn(CCc3ccccn3)c12 12243211 HSQZNDGELAZZDK-QFIPXVFZSA-N 495.583 4.368 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2c2nccs2)cc2nc(-c3cccnc3)n(C)c12 12247587 HZNBBVCCUMAYJB-HXUWFJFHSA-N 490.589 4.044 0 50 JIAA Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)o1 14741589 TYYLIXZTZTTXKX-UHFFFAOYSA-N 458.562 4.025 0 50 JIAA CO[C@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1)c1ccccc1 14888368 GWEWRTYQNUEZPH-IZLXSDGUSA-N 474.649 4.398 0 50 JIAA Cc1ccc(N(C[C@@H](O)CNC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1 16156333 BOZLZDSZJSQERH-YXPXJKJVSA-N 454.636 4.110 0 50 JIAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@@H]2C1 101716591 VVCWJEDYCKNMKU-UPRAQXHNSA-N 488.325 4.469 0 50 JIAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252549655 ROGGFBIKOJAVGO-PKTZIBPZSA-N 467.529 4.143 0 50 JIAA biogenic COc1ccc([C@H](CC(=O)NCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1O 253471384 QVPLGIXYOWXCPX-IBGZPJMESA-N 463.461 4.190 0 50 JIAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 299764112 SQWBIKCQZDJSLB-GOEBONIOSA-N 482.631 4.237 0 50 JIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)ccc1Cl 676880 XBBRFSVQMJSQTP-UHFFFAOYSA-N 456.951 4.417 0 50 JIAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 1119019 NGKMXCPDIWDCOL-KRWDZBQOSA-N 467.595 4.145 0 50 JIAA COc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 1127796 KVWUPCPAYGOAPU-GFCCVEGCSA-N 494.404 4.352 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccccc2)cc1OC 1145143 YZVFGMIQCNMQID-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC1CCCCC1 1219437 ZLBLMFBCSSICQI-UHFFFAOYSA-N 451.386 4.093 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(F)cc3)C(C)C)n2C)cc1 2843082 CMXLVVOKCKOAFF-NRFANRHFSA-N 485.585 4.211 0 50 JIAA O=C(Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NS(=O)(=O)Oc1ccccc1Cl 3624318 ZELFRWDTXXUQRG-UHFFFAOYSA-N 472.832 4.261 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCC(C)C)cc1 8828895 QRUPMNJSLMXERI-NRFANRHFSA-N 469.513 4.215 0 50 JIAA COc1cccc(CN(C)C(=O)c2cn(C3CCCCC3)cc(C(=O)NC(C)(C)C)c2=O)c1 11815689 JJDOMSBQYMIPDW-UHFFFAOYSA-N 453.583 4.163 0 50 JIAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)CSc2ccncc2)C3)cc1 11880824 OGSTXTSDPBXRPU-IBGZPJMESA-N 468.962 4.401 0 50 JIAA CCN1C[C@H](CN(C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O 12313901 SBBIRZKKPJLVBF-IBGZPJMESA-N 450.558 4.296 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccsc3)CC2)N1CCc1ccccc1 14755763 FKFGTGZXHNTBFU-UHFFFAOYSA-N 460.603 4.185 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)C1 14998055 UXLXBDYOJYCTLI-PDDLMNHVSA-N 489.660 4.432 0 50 JIAA CO[C@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1)c1ccccc1 15005484 DFTGHPYVTPRRGS-VPUSJEBWSA-N 488.632 4.038 0 50 JIAA COc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1Br 19889700 RUZMGYWPPNONJO-UHFFFAOYSA-N 458.444 4.240 0 50 JIAA Cc1ccc([C@@H](C)CCN2CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C2)o1 20451232 RDXDKLUEFSBMJI-NRFANRHFSA-N 461.610 4.088 0 50 JIAA CCn1c(COc2ccccc2C)nnc1SCC(=O)N[C@H]1COc2ccc(Cl)cc21 45068279 DGFPHJCDFPTACY-KRWDZBQOSA-N 458.971 4.181 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 97978537 WENNXORDXYGDTP-ODAITAILSA-N 490.725 4.437 0 50 JIAA biogenic,in-vitro C[C@H]1[C@H](C)CCC[C@H]1N(Cc1c(F)cccc1Cl)C(=O)C1CCN(S(C)(=O)=O)CC1 247548006 VCMZNOAMFDOBRY-VWKPWSFCSA-N 459.027 4.304 0 50 JIAA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C 257355857 CZWCJGAMABAMRM-VITHRERXSA-N 478.626 4.187 0 50 JIAA O=C(O)c1nnn([C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c1C(F)F 725240767 AWWYVWPQZZHWSF-ZDUSSCGKSA-N 454.433 4.110 0 50 JIAA C/C=C(\C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 1857787739 STFFIQHUWFISBB-ZXAXLTHNSA-N 470.606 4.131 0 50 JIAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 656676 ONIWDAACJFCJDU-UHFFFAOYSA-N 458.923 4.211 0 50 JIAA COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1O 680629 PCCSKQZZQYBJDJ-XOYGFPHKSA-N 472.591 4.094 0 50 JIAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1 1110294 FYLBUTFDEVYVGK-UHFFFAOYSA-N 470.572 4.280 0 50 JIAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CSc2ncccn2)CC1 11783017 KDXIBRNEMWYJAK-NRFANRHFSA-N 480.659 4.252 0 50 JIAA COc1cccc(-n2c(CNC(=O)c3csc(C)n3)nnc2SCCc2ccccc2)c1 12039261 MNHVYICOQOMXTN-UHFFFAOYSA-N 465.604 4.306 0 50 JIAA CCOc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 12152336 RUGIWSAJGIRKSC-QFIPXVFZSA-N 453.612 4.175 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2c2nccs2)cc2nc(-c3cccnc3)n(C)c12 12247588 HZNBBVCCUMAYJB-FQEVSTJZSA-N 490.589 4.044 0 50 JIAA COc1ccccc1Cn1c(C)cc(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1C1CC1 14951905 QFZOPWUWAABRPN-UHFFFAOYSA-N 485.628 4.485 0 50 JIAA COc1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc(OC)c1 14957494 CFMKDKGPDRNCPZ-UHFFFAOYSA-N 496.629 4.123 0 50 JIAA COc1ccc(OC)c(-c2ccc(C(=O)N(CCN(C)C)Cc3ccccc3)c(N(C)C)n2)c1 14991542 AARZJLMJFROBHX-UHFFFAOYSA-N 462.594 4.036 0 50 JIAA CO[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1)c1ccccc1 15005488 DFTGHPYVTPRRGS-BDYUSTAISA-N 488.632 4.038 0 50 JIAA CCCC(=O)Nc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 19831915 XLBITYAVCQWAOG-UHFFFAOYSA-N 495.674 4.303 0 50 JIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3ccccc3n2)cc1OCC1(C)COC1 20861087 ZJRSLMMGXZRMSQ-JOCHJYFZSA-N 476.573 4.480 0 50 JIAA CC(C)(C)OC(=O)CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44831633 INSJGLUXBAUSDX-NRFANRHFSA-N 471.575 4.443 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]3ON2c2ccccc2)ccc1O 100577943 CKZAHMJDNFJSRR-BDTNDASRSA-N 484.430 4.471 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc1 253470662 WRPGAQPLYIRYFS-JOCHJYFZSA-N 459.498 4.094 0 50 JIAA O=C1Cc2cc(CNC(=O)c3nc(-c4ccccc4C(F)(F)F)c4ccccn34)ccc2N1 1875319607 KCYIKZVEDWWEME-UHFFFAOYSA-N 450.420 4.445 0 50 JIAA COC(=O)[C@@H]1c2ccccc2C2(CC2)CN1C(=O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12 1875347266 SILXASOLXBSOAX-STWLZBDKSA-N 466.375 4.441 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc2c(c1)OCO2 1057043 WVMRUHURBHCTQE-UHFFFAOYSA-N 474.922 4.266 0 50 JIAA FC(F)(F)c1ccn(Cc2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)n1 2808484 DLIWHVFHESYWFD-UHFFFAOYSA-N 474.299 4.371 0 50 JIAA Cc1ccc(Cn2cc(-n3c(S)nnc3[C@@H](C)Cn3nc(C(F)(F)F)cc3C)cn2)cc1 2808732 TXXPINKVWVZBSJ-AWEZNQCLSA-N 461.517 4.437 0 50 JIAA CCCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 2909869 SDNFCDSCBRPSKZ-OAQYLSRUSA-N 452.536 4.486 0 50 JIAA COc1cc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc(OC)c1 8591801 ZAVPTLLJRZQFPY-JOCHJYFZSA-N 479.558 4.440 0 50 JIAA CC1=Nc2ccccc2N=C(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)[C@@H]1c1ccccc1 9304163 XWMJJYGEOGGWLP-SBUREZEXSA-N 450.498 4.407 0 50 JIAA O=C(NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1)C1CC1 11790788 PMKWCHXYMFIODI-UHFFFAOYSA-N 462.497 4.483 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3C(C)(C)C3(C)C)CC2)[C@H]1OCc1ccccn1 12051036 HDIFKQMGIWXTII-NOZRDPDXSA-N 475.633 4.400 0 50 JIAA CC[C@H](C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c(=O)c(C(=O)N2CCCCCC2)c1 12099391 VEBOIQDOTBWQGT-IBGZPJMESA-N 462.594 4.289 0 50 JIAA CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 12279323 YGHKRHMTOWTAEE-OAQYLSRUSA-N 461.562 4.039 0 50 JIAA CC(C)C[C@@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O 12382137 NJHSLLSWBNFJNQ-TVNWYLLRSA-N 493.785 4.489 0 50 JIAA COc1ccc(CN2C(=O)N(C)C3(CCN([C@H](C)CCc4c[nH]c5ccccc45)CC3)C2=O)cc1 14753670 BWEZEQHKSUMNAW-HXUWFJFHSA-N 474.605 4.426 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(c1)ncn2CCc1ccccc1 14986394 MJYOHKXAEXBMHF-UHFFFAOYSA-N 495.583 4.318 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NCc1cc(F)cc(F)c1)CC3 15004251 BMKQJOGQFWTFRH-LJQANCHMSA-N 452.530 4.021 0 50 JIAA CCCC[C@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccc(C)cc1)C(=O)O 22229342 RPRBMIFEBFABOY-XPFMCRKWSA-N 473.367 4.288 0 50 JIAA O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Br 136602149 LCLSABAEKAAFLP-PWRODBHTSA-N 465.303 4.206 0 50 JIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(C(=O)O)cc2)CC(=O)O4)cc1O 217672950 CTLQYIIJCWDVHL-HNNXBMFYSA-N 474.421 4.019 0 50 JIAA biogenic C[C@H]1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)Cc2ccccc21 913412771 UXZBCJVQYXOVDY-SFHVURJKSA-N 478.570 4.408 0 50 JIAA O=C(N[C@H](CCc1c[nH]nc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 1775956051 LRMGJZXAODOSCI-LJQANCHMSA-N 459.424 4.353 0 50 JIAA O=C(NCCc1ccn(-c2cccc(F)c2)n1)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 1875252952 TUGSAYWLCDJPIW-INIZCTEOSA-N 461.463 4.001 0 50 JIAA Cc1c(C(=O)N(C)C2CCC(NC(=O)OC(C)(C)C)CC2)nnn1-c1ccc2ncccc2c1 1875311347 VVVNTZFLJOVVIE-UHFFFAOYSA-N 464.570 4.032 0 50 JIAA C[C@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](c1ccccc1F)C1CCCC1 2325861255 KMYNLAHISVPOCO-AJHZIAPWSA-N 484.593 4.054 0 50 JIAA CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 829798 WYJFMWKLPXSHKG-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1Cl 1151308 JVGJONFLKHAHIS-CQSZACIVSA-N 450.716 4.190 0 50 JIAA O=C(Nc1ccc(I)cc1C(=O)NC[C@H]1CCCO1)c1ccccc1Cl 2840727 PTOVLQPWXQXTGZ-CYBMUJFWSA-N 484.721 4.106 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc(OC)c1OC 2879863 IICHVOLFGAKECA-UHFFFAOYSA-N 451.957 4.411 0 50 JIAA COc1cc([C@H]2N[C@H](C(=O)O)CS2)cc(Br)c1OCc1ccccc1Cl 8846327 OGGFPBVDAWYNRE-YOEHRIQHSA-N 458.761 4.478 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 9850198 YNIUTHLKFLHUJS-QHCPKHFHSA-N 479.483 4.382 0 50 JIAA CCC[C@]1(C2CCN(C(=O)CCc3ccc(OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11872824 FAGGUUYNJSAQPZ-HHHXNRCGSA-N 497.661 4.261 0 50 JIAA Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cc(Cl)cc(-c5ncccn5)c4O3)cc2)n1 11974123 WWJNRCPAZNWZHN-QFIPXVFZSA-N 473.964 4.392 0 50 JIAA CCCCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1 12246783 NFGSJMVKDSGJBU-OAQYLSRUSA-N 459.590 4.490 0 50 JIAA C[C@@H](CC(F)(F)F)N1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14534558 UUYZCIGRYSQCTI-IBGZPJMESA-N 474.527 4.264 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1 14975469 MPSVYOGVDGFYBW-OAQYLSRUSA-N 489.601 4.491 0 50 JIAA CCOC(=O)N1CCC(NCc2cc3ccc(Cl)cc3n(CCOc3ccccc3)c2=O)CC1 15072866 WGGDCXRQTFNJPG-UHFFFAOYSA-N 483.996 4.444 0 50 JIAA O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1ccccc1 15837248 FNBJEISBQKJBQJ-VWLOTQADSA-N 455.558 4.293 0 50 JIAA O=C1[C@H]2[C@@H](c3ccc(OC(F)F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1 138102351 WJIBTSVQFRQWPY-BHDDXSALSA-N 450.441 4.335 0 50 JIAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758675 BZBMWFCBDRSCMG-XMMPIXPASA-N 462.594 4.014 0 50 JIAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169779631 YTEIVFSEJNIMLQ-FQEVSTJZSA-N 454.574 4.174 0 50 JIAA Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)ccc21 253412010 PPSWHQKHFDSFBG-SFHVURJKSA-N 452.466 4.091 0 50 JIAA biogenic CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCCCN(C)C)cc1F 1775974101 LBVWBPDTVCVMJT-RTWAWAEBSA-N 450.558 4.249 0 50 JIAA COc1cc(-c2[nH]c(-c3ccc4c(c3)CCCN4C)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526577 MWAHUKQTMUOASW-UHFFFAOYSA-N 459.502 4.475 0 50 JIAA Cc1cc(Br)cc2cc(C(=O)N3C[C@H](NC(=O)[C@@H]4C[C@H]4c4ccccn4)C[C@@H]3C)oc12 2325838965 DWBSJWYGINIUJJ-JEDBISTDSA-N 482.378 4.422 0 50 JIAA CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1 1110379 HUTFEVUQUMFYLH-GOSISDBHSA-N 461.312 4.271 0 50 JIAA CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccc(OC)cc2)S1 2202227 ZGFDDUJTABRLIM-QHCPKHFHSA-N 485.587 4.394 0 50 JIAA Cc1cc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)cc1OCC(=O)NC1CCCCC1 2849841 ORLJYHFQPQJYED-UHFFFAOYSA-N 477.026 4.223 0 50 JIAA COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1Cl 8592877 SXJMAUIYZVBFQH-UHFFFAOYSA-N 478.979 4.465 0 50 JIAA O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(F)c3)o2)C1=O)N1CCN(c2ccccc2)CC1 8767389 TWFZKSXIQROCLJ-XQNSMLJCSA-N 491.544 4.471 0 50 JIAA O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)C1 11787469 VFODDOJXOWWOJG-RYFAJOAYSA-N 487.575 4.167 0 50 JIAA COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(F)c2)cc1OC[C@H]1CCOC1 12218008 SSVDLVWKGLEHIS-NRFANRHFSA-N 486.565 4.036 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1CC1CCCC1 12218059 LFPQZPXPQXHKHM-UHFFFAOYSA-N 495.708 4.262 0 50 JIAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cccc(OC)c2)CC3)cc1 14538580 PTQWNMGWAKTJEB-UHFFFAOYSA-N 479.621 4.201 0 50 JIAA O=C(c1cc2ccccc2[nH]1)N1CCc2c(c(C(=O)N3CCCCC3)nn2CCCc2cccnc2)C1 14540979 FITVSMLXLOLOPE-UHFFFAOYSA-N 496.615 4.217 0 50 JIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 14732503 PRXLJGMXIWJJJS-UHFFFAOYSA-N 487.600 4.381 0 50 JIAA COc1ccc(OC)c(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c1 14992370 MAXXLTAGECRHSO-UHFFFAOYSA-N 496.629 4.123 0 50 JIAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3CCC[C@H](C)C3)c2)c1 15068454 LCQABEAPEONGRY-NRFANRHFSA-N 487.600 4.016 0 50 JIAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccccc2F)CC1 23153678 GBGIEAIYGMELMH-UHFFFAOYSA-N 465.544 4.074 0 50 JIAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100904800 PCOJKVRIJLMSTL-SVFBPWRDSA-N 457.921 4.443 0 50 JIAA Cc1ccc([C@@H]2OCCC[C@@H]2CNC(=O)c2cccc(-c3c[nH]c4nc(=O)n(C)c-4c3)c2)cc1 170593960 XCDMPWOYKNAJKT-QPPBQGQZSA-N 456.546 4.086 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCCN21 245328601 VNNMDLXHBZMVQV-LFYAFONDSA-N 471.944 4.233 0 50 JIAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc(Oc4ccccc4)o2)C3)no1 299772722 AFGWDUMOXDCZBU-UHFFFAOYSA-N 486.528 4.454 0 50 JIAA O=C1N[C@@H](c2cccc(OCc3ccc(F)cc3F)c2)Nc2ccc(N3CCOCC3)cc21 877849946 XQYRJESVGWCYMK-DEOSSOPVSA-N 451.473 4.235 0 50 JIAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C[C@@H](c3ccc(O)cc3)C3CC3)CC2)c(C)c1C 1875334613 WYXZDWGPFYZQDP-RUZDIDTESA-N 484.662 4.351 0 50 JIAA CP(C)(=O)C1CCN(c2ncc(C(F)(F)F)cc2S(=O)(=O)N2CCC[C@H]2C2CC2)CC1 2325823601 ZCVGEQTZXKMEKE-KRWDZBQOSA-N 479.505 4.255 0 50 JIAA CCCCOc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 2533837 RRSGFWLTFXKRKO-AQTBWJFISA-N 456.365 4.307 0 50 JIAA Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2C)C(C)C)c1 2830669 XKGURDAJKKCARV-HXUWFJFHSA-N 455.559 4.121 0 50 JIAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cccc(I)c1 2982015 OHUJJVFLEYBBJE-UHFFFAOYSA-N 465.360 4.408 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(Cl)cc2)cc1 2990028 KQNDAUDKMARNIC-UHFFFAOYSA-N 495.022 4.187 0 50 JIAA Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)c1C 9673339 CJJUMQRTPNBYOA-UHFFFAOYSA-N 455.605 4.128 0 50 JIAA CC[C@H](NC(=O)c1cn(CCOC)cc(C(=O)NCCC2=CCCCC2)c1=O)c1cccs1 11842183 DYKITSQDXWBLBD-NRFANRHFSA-N 471.623 4.058 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccc3nccnc3c2)cc(NC(=O)c2ccccc2Cl)c1 12022693 NDRORQSMDRINEI-UHFFFAOYSA-N 474.904 4.252 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(CCN(C)C)C1=O 12035720 YINAPUNMWHPOOX-MUUNZHRXSA-N 484.685 4.125 0 50 JIAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@H](C)O[C@H](C)C5)cc4c3)CC2)cc1C 12217880 FJJXTNDYZFFOCR-OYRHEFFESA-N 492.616 4.483 0 50 JIAA COc1ccc(-n2c(CNC(=O)c3ccc4c(c3)OCO4)nnc2SCc2ccccc2)cc1 12247079 DURNKHITNCFRBU-UHFFFAOYSA-N 474.542 4.227 0 50 JIAA CCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1cc(Cl)c(C)n1 13960864 GYZPDRNFKBVDPK-UHFFFAOYSA-N 476.046 4.434 0 50 JIAA COCc1c(C(=O)N(C)Cc2nc(C)cs2)c(=O)cc(C)n1CCc1ccccc1Cl 14993871 ANBSHXPRYNRWHN-UHFFFAOYSA-N 459.999 4.236 0 50 JIAA O=C1N[C@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 16156106 KXUBLJCYCHKUIW-CPUCHLNUSA-N 477.664 4.206 0 50 JIAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]2C1 101889804 VIJKHAXQSPYMBB-XMCHAPAWSA-N 484.346 4.414 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c2c(c1)nc(-c1ccncc1)n2C 101938290 DUCJNMQIFZUBTH-WINIVTDRSA-N 475.593 4.261 0 50 JIAA O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc2cc(Oc3ccccc3)ccc2[nH]c1=O 170622755 NZSQUWYXNUIXMZ-UHFFFAOYSA-N 475.526 4.113 0 50 JIAA CC(=O)Nc1ccc(-n2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccc(C)cc3)c2=N)cc1 334158494 RHONBYUEQMPADT-UHFFFAOYSA-N 471.542 4.037 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C)ccc3O)c2)c(C)c1 1875255534 PQQZKADPAVMJFU-UHFFFAOYSA-N 460.577 4.227 0 50 JIAA C[C@@H]1C(=O)Nc2cc(C(=O)N(CCNC(=O)OC(C)(C)C)Cc3cccc(Cl)c3)ccc2N1C 1875336604 CJTRTDHFQFXVQJ-MRXNPFEDSA-N 487.000 4.284 0 50 JIAA COc1ccccc1[C@@H](CNC(=O)c1ccc(N2CCCC2)cc1)NC(=O)c1ccc(F)c(O)c1 2325875936 GMGJJUFZMBYHHR-HSZRJFAPSA-N 477.536 4.041 0 50 JIAA COc1ccc(C2(C(=O)N3CCCCNC(=O)C[C@H](c4ccccc4)NCCC3)CCCC2)cc1 2356161065 DXMUTIASFXPNIV-AREMUKBSSA-N 477.649 4.357 0 50 JIAA O=C(c1ccccc1)c1ccc(OCC(O)COc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O 1049729 VZYBFCDYFROPPK-UHFFFAOYSA-N 484.504 4.379 0 50 JIAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2c(OC)ccc3ccccc23)c(OC)c1 1152497 WKGITWFTRXIHGC-HSZRJFAPSA-N 463.559 4.297 0 50 JIAA O=S(=O)(Nc1cccc(F)c1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 1195970 KNNBAWHMQSPYKM-UHFFFAOYSA-N 470.341 4.222 0 50 JIAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Cl)cc3)c3ccccc32)cc1OC 2850987 PKLWQKKXJPENFC-RUZDIDTESA-N 451.906 4.365 0 50 JIAA COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 2969893 UPBYEPNWWCXFSB-UHFFFAOYSA-N 473.558 4.474 0 50 JIAA C[C@H](CNC(=O)COc1ccc(C(C)(C)C)cc1)NC(=O)COc1ccc(C(C)(C)C)cc1 8400004 OESRWGGDCKETCF-LJQANCHMSA-N 454.611 4.360 0 50 JIAA CC(=O)Nc1cc(C(=O)N[C@@H]2CCCc3ccccc32)cc2ncn(CCc3ccccn3)c12 11790174 WPMWITBHYHFTHR-HSZRJFAPSA-N 453.546 4.440 0 50 JIAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccc(C)n3)CC2)[C@H]1OC 12054176 SXRBFUPFTHUVRY-FTJBHMTQSA-N 485.584 4.072 0 50 JIAA O=C(c1ccc(N2CCCCC2)cc1)N1CCOc2ccc(CN3CCCC[C@H]3CO)cc2C1 12161642 CEMHZMCNOFPWBL-SANMLTNESA-N 463.622 4.059 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1cc(F)ccc1F)CC3 15008217 XKOACUIAMRBDEH-LJQANCHMSA-N 466.557 4.411 0 50 JIAA C[C@H](C(=O)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21)c1n[nH]c(=O)c2ccccc12 15071440 TYXDGTCHWMYQIW-UEZNXZOZSA-N 456.590 4.053 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1 35395573 WNEDYCFARSSFRV-QFQXNSOFSA-N 476.621 4.109 0 50 JIAA COCCn1ccc2c(NC(=O)c3ccc(Cl)c(N4CCCCS4(=O)=O)c3)cccc21 218604910 ROESISNFQPYRBP-UHFFFAOYSA-N 461.971 4.123 0 50 JIAA CSCC[C@H](C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247529902 OIDLCJDRZVEWIA-QWFCFKBJSA-N 482.631 4.298 0 50 JIAA COC(=O)c1ccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)nn1 1436065674 XLNBDBSWIIBXRX-UHFFFAOYSA-N 457.368 4.046 0 50 JIAA CC(C)[C@H](NC(=O)CCCCCCCCCO)c1cn([C@H](Cc2ccccc2)C(=O)O)nn1 1875355443 KMULBCNWYDJILX-VWNXMTODSA-N 458.603 4.073 0 50 JIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc3cccnc23)ccc1Br 854137 LNNHKUJHUZHUHA-UHFFFAOYSA-N 463.353 4.247 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccnc2)cc1 1087519 XYIBTRRXALYDCF-NRFANRHFSA-N 480.977 4.275 0 50 JIAA CCOC(=O)c1cc2c(c(CSc3nc4ccccc4c(=O)n3Cc3ccco3)c1)OCOC2 1135417 RHBFBVTVJSIOCD-UHFFFAOYSA-N 478.526 4.373 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1)c1ccccc1 1148282 HEKMADDSJWHNOH-QGZVFWFLSA-N 458.967 4.075 0 50 JIAA COc1ccccc1CNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 1172124 BHIUZMJHNYSVGR-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C1=O 2816232 OUSABRFGFHEAIV-BAWWGMJKSA-N 453.494 4.111 0 50 JIAA COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccccc4C)OC3=O)cc2OC)cc1 2823060 GGNFHJOLLUBWCT-KGENOOAVSA-N 479.510 4.124 0 50 JIAA COc1ccc(-n2ncc3c(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)ncnc32)cc1 2836576 OVHDSPINJCDRLK-UHFFFAOYSA-N 455.349 4.458 0 50 JIAA COc1ccc(CCN2C(=O)N(c3cccc(C)c3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1OC 8603453 NCIMQEHSQZOMFO-HSZRJFAPSA-N 487.556 4.421 0 50 JIAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1ccc2c(c1)OCO2 12040776 YCPZOJVFQAPFEI-MUUNZHRXSA-N 456.542 4.370 0 50 JIAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 12217624 NXKFFVJREPJIAM-UHFFFAOYSA-N 471.601 4.130 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(C[C@@H](C)c5ccccc5)CC4)c3C2=O)cc1 12246746 UYVYBKREGSGBPM-OAQYLSRUSA-N 469.585 4.417 0 50 JIAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n32)cc1 16699890 IAARHHGVXZGRME-XXMKCSCWSA-N 490.625 4.319 0 50 JIAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2OC)cc1 22184798 ZSSVZRFKZAHMSW-KGENOOAVSA-N 488.496 4.010 0 50 JIAA CCOc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)ccc1OC(F)F 109910105 STONNFXWZMQPOQ-VSFZPWCASA-N 458.505 4.050 0 50 JIAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]2[C@@H]2C=Cc3cc(Br)ccc3N21 229844228 MUXVMEHGVBWLCR-FJIDUMEYSA-N 459.384 4.048 0 50 JIAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OCC(N)=O 409415447 JHMPQQHCPKCXOS-IBGZPJMESA-N 473.504 4.176 0 50 JIAA Cc1cccc(NC(=O)N2CCN(CC(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)CC2)c1 1353531562 PDPSQYBMZTXDBI-MHZLTWQESA-N 468.601 4.319 0 50 JIAA Cc1cc(C(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cccc(c4)[C@@H]3C2)c2c(C)noc2n1 1875242608 VWHCKMVUMRWWAH-FCHUYYIVSA-N 498.539 4.008 0 50 JIAA CC(C)(NC(=O)c1cccc(Cl)c1)c1noc([C@]2(C(F)(F)F)CCN(c3ccccn3)C2)n1 1875270683 PETWWZMIPVXCGE-NRFANRHFSA-N 479.890 4.494 0 50 JIAA CN1CCN(c2ccc(F)cc2NC(=O)c2cnc3c(cnn3Cc3cccc(Cl)c3)c2)CC1 2325720893 MNVWUKODGPTZSJ-UHFFFAOYSA-N 478.959 4.276 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C)cc1 656656 DGIUAWIMIDLULG-UHFFFAOYSA-N 485.005 4.437 0 50 JIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1Br 710979 MOBZPBPGPJFLTH-UHFFFAOYSA-N 490.217 4.494 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1 1145726 LPHKKPJWYNCNEF-UHFFFAOYSA-N 474.457 4.446 0 50 JIAA O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccc(Br)cc1 2329634 JTSDWBOTUKURBJ-UHFFFAOYSA-N 467.352 4.218 0 50 JIAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1C 2875219 SSZHCFKLFIZIMV-OAHLLOKOSA-N 486.375 4.010 0 50 JIAA COC(=O)c1cc(S(=O)(=O)C[C@H](c2ccccc2)N2CCCC2)c(Cl)cc1N1CCCC1 6165902 VMOHORQUJPWAQD-JOCHJYFZSA-N 477.026 4.338 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N[C@H](C)c3cnn(-c4ccccc4)c3)CCC(=O)N2)cc1 11840170 QPKKENPNIVFMKJ-NIYFSFCBSA-N 462.619 4.443 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)C[C@@H]3Cc4ccccc4O3)CCC(=O)N2)c2ccccc12 11998046 QMWNSCMNHYIVAN-PZGXJGMVSA-N 472.585 4.282 0 50 JIAA COc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)c1 12149118 TTZFBASSTROOOA-UHFFFAOYSA-N 458.559 4.313 0 50 JIAA O=C(NCc1cccnc1)c1cc(NCc2ccco2)cc(S(=O)(=O)Nc2ccccc2)c1 14744399 ZNCHNUISTAGOHW-UHFFFAOYSA-N 462.531 4.018 0 50 JIAA O=C(Cc1cccc(C(F)(F)F)c1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 14889118 ZSIXTFOMIZHJIV-KNQAVFIVSA-N 462.487 4.469 0 50 JIAA O=C(NCc1ccccc1Cl)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)[nH]c1=O 14954217 FYUBRRBFEHFMTI-UHFFFAOYSA-N 451.929 4.387 0 50 JIAA O=C(C1CC1)N(CCC1=CCCCC1)Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3 14978516 JZVYFFQZMUNPLC-UHFFFAOYSA-N 463.578 4.429 0 50 JIAA COc1ccc(C2=NO[C@@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1 20248252 KQYHCEFNNWMFCR-AREMUKBSSA-N 455.558 4.122 0 50 JIAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCCCn3nnc4ccccc43)CC2)cc1 20599281 XPWXKQNSBKRZHK-UHFFFAOYSA-N 486.595 4.149 0 50 JIAA Cc1cn2cc(CNC(=O)CN3Cc4ccccc4O[C@H](c4ccccc4F)C3)nc2s1 39353681 DXRZWWCUQUBFOU-QFIPXVFZSA-N 450.539 4.095 0 50 JIAA COc1ccc(-c2cc(N3CCCN(C(=O)Cc4ccc(OC)c(Cl)c4)CC3)[nH]n2)cc1 169755631 SLABLWHFVTWOJA-UHFFFAOYSA-N 454.958 4.029 0 50 JIAA CC(C)(C)c1cc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)n([C@H]2CCS(=O)(=O)C2)n1 230118942 ILWZFZVVPMNQQF-FAIOCQOHSA-N 454.036 4.057 0 50 JIAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CC[C@H](c5ccccc5)C[C@@H]43)C2=O)cc1 248154896 YNACSKIDWWWLQS-YBVHWXSISA-N 499.542 4.412 0 50 JIAA O=C1C[C@@H](C(=O)N2CCC[C@H]2c2nnc3ccccn23)CN1c1ccc2c(c1)Cc1ccccc1-2 1875254341 FPUOZINWFLSKGN-YKSBVNFPSA-N 463.541 4.017 0 50 JIAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCN(C(=O)COc2ccccc2)C1 1875333847 NUSBVHUBPYQNTO-GOSISDBHSA-N 485.993 4.094 0 50 JIAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C[C@@H](N)C(=O)O)c2)cc1C 2325860400 HIKNOXBMBIUPGP-XMMPIXPASA-N 454.530 4.363 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 871618 ZURQAMDFPZPXRI-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1 1050596 IKXBIAQCOFLDOX-GOSISDBHSA-N 472.994 4.383 0 50 JIAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCc1ccccc1 1171615 PYMUDJFKAOSWAT-IBGZPJMESA-N 475.339 4.228 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1 1209690 GILKYYVKOPXCAK-UHFFFAOYSA-N 470.407 4.463 0 50 JIAA Cc1ccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1 6410138 JOQJLDAVCKGUKC-HXUWFJFHSA-N 482.334 4.142 0 50 JIAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(I)cn1 9892804 RBNFXHLJDOAESO-UHFFFAOYSA-N 455.365 4.106 0 50 JIAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)CCC3CCCC3)CC2)C1=O 11782606 XTGLFYUILGVQFZ-AREMUKBSSA-N 490.044 4.029 0 50 JIAA C[C@H](C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1n[nH]c(=O)c2ccccc12 11881834 XTKPUCZHHSWVIJ-IBGZPJMESA-N 492.583 4.331 0 50 JIAA O=C(Nc1cnn(-c2ccc(C(=O)N[C@H](Cn3cccn3)c3ccccc3)cc2)c1)c1ccoc1 12037616 NBWQTXBRYVIXFA-XMMPIXPASA-N 466.501 4.085 0 50 JIAA CSCCN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 12149803 MIHJRXJPYHIGJH-OAHLLOKOSA-N 453.555 4.335 0 50 JIAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14541525 ZZKMFLIDZQBZGQ-NRFANRHFSA-N 467.610 4.070 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3ccsc3)CC2)N(C)C(=O)c2cccnc2)c1 14988397 OYKNLYWIZQPPAI-VWLOTQADSA-N 477.630 4.316 0 50 JIAA COCc1c(C(=O)N[C@H](C)c2csc(C)n2)c(=O)cc(C)n1CCc1cccc(Cl)c1 15001867 WUEMOTIHYNMINO-OAHLLOKOSA-N 459.999 4.455 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(Cc2ccccn2)cc(C(=O)N2CCCCCC2)c1=O 15007822 HWGYQJLLGFXESA-UHFFFAOYSA-N 464.610 4.151 0 50 JIAA COc1ccccc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O 15018430 ZGRCLTVRYACHBF-UHFFFAOYSA-N 494.595 4.471 0 50 JIAA biogenic CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 15799944 YECZYSMGUQNDHR-UHFFFAOYSA-N 476.323 4.161 0 50 JIAA COc1ccc(CN2C(=S)N(Cc3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 16382925 UFKDEBUTLGDQPV-HSZRJFAPSA-N 477.561 4.361 0 50 JIAA COc1cc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 19787616 NIZMUGQYLPIDLS-UHFFFAOYSA-N 460.574 4.189 0 50 JIAA O=C(NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 56961606 VHBSCTCUNZLWCT-XMMPIXPASA-N 474.513 4.295 0 50 JIAA biogenic,in-vitro COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Br)cc3)C2)c1 70459636 LPUYDLXQQMWRLR-JOCHJYFZSA-N 486.391 4.461 0 50 JIAA COc1ccc(-n2ccnc2CN2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)cc1 299782081 WPQJVTPLSUVTRD-UHFFFAOYSA-N 456.594 4.462 0 50 JIAA Cc1ccc(Cl)cc1C(=O)NC[C@@H]1CCN(C(=O)c2ccnn2-c2ccccc2)C[C@H]1C 1875326699 IJANIQFFNFWDLL-MOPGFXCFSA-N 450.970 4.362 0 50 JIAA CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391267 MYWDJNTUPSVJJP-MRXNPFEDSA-N 479.528 4.155 0 50 JIAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 730258 QWHBMSUTMAKGAQ-MRXNPFEDSA-N 462.761 4.441 0 50 JIAA COc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(OC)c1 827558 QXXMOPZIQYDDMM-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccco3)n2)cc1OC 919874 XHJIOCVKVHMXSX-UHFFFAOYSA-N 453.442 4.181 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 2987277 GINYHZGCEWQUEC-VZIOXZNFSA-N 492.000 4.241 0 50 JIAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 3053134 KSBWYGXESVLMGT-HNNXBMFYSA-N 450.750 4.247 0 50 JIAA CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5461487 FDLTZZCJHNWUFH-CLJLJLNGSA-N 488.584 4.408 0 50 JIAA Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 8846413 JLPOLOMGBSWMRE-BKUYFWCQSA-N 482.970 4.186 0 50 JIAA COc1ccccc1N1C(=O)S/C(=C\c2cc(I)c(O)c(OC)c2)C1=O 9296074 FCQAAXBJXDKQAT-DHDCSXOGSA-N 483.283 4.255 0 50 JIAA CCOc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 11869662 UJGJDTIJNUXULV-MHZLTWQESA-N 460.622 4.414 0 50 JIAA COC(=O)c1cc(CNC(=O)Cc2c(C)noc2C)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 12204200 LRTDHLOUOICPTH-UHFFFAOYSA-N 489.450 4.208 0 50 JIAA CC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12244263 XADDVJTYRDFJDZ-VWLOTQADSA-N 469.969 4.182 0 50 JIAA CC(=O)c1ccc(S(=O)(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)cc1 14994268 VJUNQIOTOOGOAQ-UHFFFAOYSA-N 474.586 4.356 0 50 JIAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)NCc2cccc3ccccc23)c1=O 15000365 HONOCEDZMLVOMZ-UHFFFAOYSA-N 451.526 4.196 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)NCc2cn3ccsc3n2)C1 19641893 ZCYXSFPHIIDNFW-INIZCTEOSA-N 495.630 4.229 0 50 JIAA CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc(C(F)(F)F)c1 95644654 QLKKMIWGFNMQJQ-JZFYYOKZSA-N 483.571 4.166 0 50 JIAA in-vitro COCC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)c2c(c1)ncn2CCc1ccccc1 104521603 PLNVJXKUOATOOL-YZUZCNPQSA-N 484.600 4.196 0 50 JIAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 729175307 SLMGJPCZRRWSQK-OAHLLOKOSA-N 479.533 4.103 0 50 JIAA Cc1c(C(=O)NCc2cc(=O)n(-c3ccccc3)n2C)sc2ccc(Br)cc12 1303891773 RHHNFHFLJOGMIC-UHFFFAOYSA-N 456.365 4.392 0 50 JIAA Cc1ccc([C@H](NC(=O)c2ccc(C)c(-c3cn(C4(C(=O)O)CC4)nn3)c2)c2ccccn2)cc1 1875355378 ILXPFGUFHJLGFB-DEOSSOPVSA-N 467.529 4.050 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)COc2ccc(Br)cc2)sc2c1CCCC2 678375 DKSGISDAVSECKG-UHFFFAOYSA-N 497.436 4.458 0 50 JIAA O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 1067624 DSMWMZARAKYGNV-CXAGYDPISA-N 450.442 4.264 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1 1140008 OYSNTAUQRPKOQY-HNNXBMFYSA-N 457.987 4.482 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 1171291 SZBFHTQBLQBXQN-UHFFFAOYSA-N 460.724 4.470 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N(C)CCc3c(C)n[nH]c3C)c21 11789799 MWRYOEDCHXRAMW-UHFFFAOYSA-N 488.592 4.345 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3ccccc3C(C)=O)CC2)NC(=O)N(CCc2cccs2)C1=O 11815835 DHGBECGPSNJFQI-AREMUKBSSA-N 481.618 4.136 0 50 JIAA COc1cc(CC(=O)N2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)cc(OC)c1OC 11880178 MLEOTEGZCJNIFD-SANMLTNESA-N 469.578 4.290 0 50 JIAA C[C@@H]1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12217331 IFBPYVANGGVFOY-OAQYLSRUSA-N 478.637 4.343 0 50 JIAA Cc1cc(NC(=O)C[C@H](CN(C)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)no1 12446688 PIJMDUILNFQXGK-QGZVFWFLSA-N 492.395 4.179 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCC=C(C)C)cnc2n1CCc1ccccc1 14744300 MPSJMIDSYVDKIE-HXUWFJFHSA-N 476.577 4.419 0 50 JIAA CCc1c(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)cc(C)n1C[C@@H]1CCCN1CC 14980461 ZJPOYANSUVQOGC-FQEVSTJZSA-N 464.635 4.257 0 50 JIAA Cc1nonc1CN(C)[C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 14980921 SPAABNKTUFUUSX-MRXNPFEDSA-N 469.998 4.035 0 50 JIAA Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1 15942962 BXPITSRJPOZWMD-UHFFFAOYSA-N 463.969 4.257 0 50 JIAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)C1 16225878 QQKPYUSBWULSHD-WOJBJXKFSA-N 476.664 4.195 0 50 JIAA CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCC(=O)Nc3ccccc3)c(OCC)c2)NC(=S)N1 16448245 BEVVOTJWEQTVPF-DEOSSOPVSA-N 497.617 4.239 0 50 JIAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4cnc(N5CCOCC5)s4)C3)ccc2c1 20210224 YMLRYCBUUBFLGL-OAQYLSRUSA-N 451.592 4.236 0 50 JIAA 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Cc1cc(=O)c(C(=O)NC[C@H](C)O)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14879611 XTROSPYZKWVADP-DJJJIMSYSA-N 461.008 4.361 0 50 JIAA Cc1nc(CN(C)C(=O)c2c(CCc3ccccc3)n(Cc3ccncc3)c(C)cc2=O)cs1 14995292 JSZYYQXODYZLKR-UHFFFAOYSA-N 472.614 4.422 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 20234636 BLEYTQJZNGAGQJ-UHFFFAOYSA-N 458.923 4.181 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(F)c2)C4)c1 20455019 AFLHTSZERAKZRL-FQEVSTJZSA-N 463.578 4.496 0 50 JIAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]21 100744215 ZAKIKYBNFKWDDQ-XWRIVVANSA-N 482.330 4.190 0 50 JIAA O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Cl)cc1Cl 100892643 FMZMRFZFZRWONF-CPMSEVSWSA-N 476.356 4.085 0 50 JIAA O=C(NCc1cccc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169759010 NLLKPGSGUIFQCK-HSZRJFAPSA-N 496.970 4.116 0 50 JIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]12 239259326 ZAKIKYBNFKWDDQ-MMACOIQUSA-N 482.330 4.190 0 50 JIAA C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cccnc1 1875386986 IIIMAJHNXHUPPG-HSZRJFAPSA-N 450.514 4.125 0 50 JIAA O=C(N[C@@H]1CCN(c2ccccn2)C1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 2325864603 SZBCEPMXCSGGJR-QGZVFWFLSA-N 491.400 4.198 0 50 JIAA Cc1ccc(-c2ccsc2C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@@H]2CCCC(=O)N2C)cc1 2325876747 ACZKVCUIVBOYKX-GIFXNVAJSA-N 487.625 4.246 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)c(C)c1 1024273 WQMDDCNAYUWQRZ-XMMPIXPASA-N 470.616 4.006 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1 1134542 PQHVKYNBSSTLFY-UHFFFAOYSA-N 487.965 4.141 0 50 JIAA Cc1c(Br)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)nn1C 2776873 CZRFCLKIDJVTNH-LBPRGKRZSA-N 492.443 4.106 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)N1CCc2ccccc2C1 2875875 HJZFEDZWLHUKGY-UHFFFAOYSA-N 477.611 4.265 0 50 JIAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4csc(C)n4)c3C3CC3)n2)cc1F 14978935 IDKKAUOEYKEEPT-UHFFFAOYSA-N 464.526 4.049 0 50 JIAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1 20453608 QZEATKBEPYJQJQ-RPLLCQBOSA-N 487.648 4.162 0 50 JIAA C[C@@H](CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169758597 JJEYODWHSYSJMZ-DFBJGRDBSA-N 490.579 4.066 0 50 JIAA Cc1ccc([C@H]2OCCC[C@@H]2CNC(=O)c2cccc(-c3c[nH]c4nc(=O)n(C)c-4c3)c2)cc1 170593959 XCDMPWOYKNAJKT-ZJSXRUAMSA-N 456.546 4.086 0 50 JIAA COC(=O)C[C@@H](c1ccccc1OC)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263584885 BUDKKUIGCPGGPJ-MYUZEXMDSA-N 493.512 4.033 0 50 JIAA biogenic CN(C)C1CCN(c2ccc(NC(=O)c3nc(NCc4ccco4)ncc3Cl)cc2F)CC1 728252820 FLHHMBWIKNLISX-UHFFFAOYSA-N 472.952 4.257 0 50 JIAA CCC(=O)c1ccc(OC[C@H](O)CN2C(=O)[C@@H](c3ccccc3)N(Cc3ccccc3)C2=O)cc1 1875258211 WLUSJPIDCWFMDK-ZEQKJWHPSA-N 472.541 4.225 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2cccc(Cl)c2)cc1 1146548 QEUSCFXBPDXAQP-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA CCOc1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2)NC(=O)c2ccccc2)cc1 1232632 GWWDYQMHWSGIHM-KQWNVCNZSA-N 474.513 4.429 0 50 JIAA O=C(Nc1ccc(I)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1 2998346 UTMZHSKQDITRBO-UHFFFAOYSA-N 468.722 4.436 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)n1 4417381 RHQQQCIKXZALBM-DOTOQJQBSA-N 469.394 4.424 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccc1Cl)C[C@H](NCCc1ccncc1)CC3 11786885 WIXMNTJTTISQNI-GOSISDBHSA-N 450.995 4.244 0 50 JIAA CC(=O)Nc1cc(C(=O)N[C@H]2CCCc3ccccc32)cc2ncn(CCc3ccccn3)c12 11790175 WPMWITBHYHFTHR-QHCPKHFHSA-N 453.546 4.440 0 50 JIAA O=C(c1ccc(N2CCC(N3CCC(c4nc5cc(F)ccc5[nH]4)CC3)CC2)cc1)N1CCOCC1 12100344 YVQCPQCUMMDONU-UHFFFAOYSA-N 491.611 4.023 0 50 JIAA Cc1c(C(=O)NCc2cccc(OC(F)(F)F)c2)sc2ncnc(N[C@H]3CCOC3)c12 12452301 JNYLIBFZQMDQQN-ZDUSSCGKSA-N 452.458 4.029 0 50 JIAA CC(C)CN1C(=O)/C(=C\c2cnn(C)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 13959527 QIBBWZHFRRJHEW-UBKPWBPPSA-N 466.394 4.294 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(F)cc2)C4)c1 14993555 HCCLVKSJXLINLD-HXUWFJFHSA-N 463.578 4.496 0 50 JIAA COC(=O)c1sc2nc(CN(C)CCc3ccccc3)ccc2c1NC(=O)c1cc(C)nn1C 19835934 UHZSKLNUTKIFOX-UHFFFAOYSA-N 477.590 4.052 0 50 JIAA CNC(=O)[C@@H]1C[C@H](NCc2cc(C)c(OC)cc2C)CN1CC(c1ccccc1)c1ccccc1 23358318 ZOBALUADZGIWJC-XCZPVHLTSA-N 471.645 4.423 0 50 JIAA Cc1ncn(-c2cc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ncn2)c1C 82230393 MSEJAZUUQIUENL-UHFFFAOYSA-N 479.894 4.305 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239309215 HHYMFRJITQERRX-POHNSKBLSA-N 463.331 4.259 0 50 JIAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)Nc2cccc(Cl)c2)cc1 245226169 JPVSUTWMMPHMLO-YPAWHYETSA-N 484.984 4.411 0 50 JIAA O=C(c1cnn2cccnc12)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 299759678 NYEOQRPVOKGGCP-UHFFFAOYSA-N 493.523 4.275 0 50 JIAA Cc1ncn(-c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)c1C 2325840941 YVMOCVISYMTNOA-MRXNPFEDSA-N 453.340 4.243 0 50 JIAA O=C1C[C@H](Cc2ccc(C(=O)O[C@H](c3cc(Br)cs3)C(F)(F)F)cc2)C(=O)N1 2325877271 NOIXQBUDNNZDIS-XHDPSFHLSA-N 476.270 4.176 0 50 JIAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1c(F)cccc1Cl)n2CCCc1ccccc1 629290 HYFSGUCDYJFLGV-UHFFFAOYSA-N 458.946 4.141 0 50 JIAA Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1 1138190 PFCNHZFSUQSEHE-HXUWFJFHSA-N 466.607 4.053 0 50 JIAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1 1217511 FJMAVYXGXRQFCC-UHFFFAOYSA-N 452.642 4.183 0 50 JIAA O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1I 1408939 TZADZODWWUCRJD-UHFFFAOYSA-N 499.337 4.152 0 50 JIAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 2865257 SRNKFNZUSUINRJ-UHFFFAOYSA-N 481.578 4.213 0 50 JIAA CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 2999358 NLUOASBJJVCVHY-UHFFFAOYSA-N 469.426 4.210 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)c3c(C)c(C)sc3[nH]2)sc(C)c1C 8771303 BSBJUSJYKJTZRC-UHFFFAOYSA-N 451.595 4.187 0 50 JIAA COc1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c(C)c1C 12149302 DPIKBTRMLAIVCJ-UGKGYDQZSA-N 452.624 4.448 0 50 JIAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NC[C@H]3CCCN(c4ncccn4)C3)CC2)c1 12206307 UFJSCFKKLMVWNM-HSZRJFAPSA-N 476.669 4.470 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)C(=O)c3ccccc3)C2)n1 12212888 ZDKLCCIYKMWAQS-IBGZPJMESA-N 493.560 4.137 0 50 JIAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14955715 CHUPVTWSFASIIO-HSZRJFAPSA-N 489.597 4.199 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3csc(C)n3)CC2)N(C)C(=O)CCSC)c1 14986745 NBYZVCZRJTWDJC-QHCPKHFHSA-N 489.707 4.064 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H]2CC(=O)c4ccccc42)O3)n1 20781135 HSWFZFRMXUXKPA-MAUKXSAKSA-N 465.962 4.309 0 50 JIAA CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(CCC)c1=O 100551426 IQAMBDPYSOCBAK-UHFFFAOYSA-N 474.561 4.334 0 50 JIAA CSc1ccccc1CN(C)c1nnc(CN2CCCC2=O)n1CCc1sccc1C 1316424269 KLKVXBAFTXIXEF-UHFFFAOYSA-N 455.653 4.371 0 50 JIAA CC(=O)Nc1cccc2c1ccn2CC(=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775968584 VAJFOYIMCGUQDZ-QHCPKHFHSA-N 480.568 4.156 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCC(=O)Nc3ccccn3)ccc2c1 1776111610 GWKSZSNYEMQVNB-UHFFFAOYSA-N 497.507 4.216 0 50 JIAA Cc1ccc(Cl)cc1C(=O)NC[C@H]1CCN(C(=O)c2ccnn2-c2ccccc2)C[C@H]1C 1875326705 IJANIQFFNFWDLL-RTBURBONSA-N 450.970 4.362 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2CC)sc2c1CC[C@H](C)C2 649976 VIHDMFMNIMRASM-JTQLQIEISA-N 455.005 4.046 0 50 JIAA COC(=O)Cc1c(C)c2cc(Cl)c(OCc3cc4c(cc3Cl)OCO4)cc2oc1=O 1099116 FTCOYMLCCTVGJD-UHFFFAOYSA-N 451.258 4.431 0 50 JIAA CC(C)c1cc(I)ccc1NC(=O)CSc1nnnn1-c1ccccc1 1105659 HAFCIYKBJDFNLV-UHFFFAOYSA-N 479.347 4.121 0 50 JIAA COC(=O)c1ccc(C)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 1120052 MTZRJUZRJINISY-UHFFFAOYSA-N 452.532 4.167 0 50 JIAA Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)c1 1127547 YOQUQSMELFYLCN-UHFFFAOYSA-N 465.348 4.335 0 50 JIAA CC(=O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 1183322 UQBCVBOWCRYHEX-UHFFFAOYSA-N 458.708 4.274 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 1298813 BRYVZBRSCJGHHE-JOCHJYFZSA-N 463.534 4.365 0 50 JIAA CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)n2)N(CC)C(=O)N[C@H]1c1ccccc1 2732826 SWKZMCYZWCBRLD-SFHVURJKSA-N 480.512 4.500 0 50 JIAA COc1ccc(O[C@H]2C(=O)N(Cc3ccc(F)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 2849619 OYFLOFYTGNQJKM-ILBGXUMGSA-N 467.493 4.391 0 50 JIAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1C 2874634 WMNHBPXPYCGWIP-UHFFFAOYSA-N 467.566 4.206 0 50 JIAA COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)c1OC 4201211 GZEHAJGYPDPKJE-GOSISDBHSA-N 475.339 4.399 0 50 JIAA COc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)cc1 9777871 MQKWACKBJVLDEL-UHFFFAOYSA-N 450.834 4.100 0 50 JIAA COc1ccc(-n2c(CCNC(=O)c3[nH]c4ccc(Cl)cc4c3C)nnc2SC)cc1 11912955 OZFCLTUHPDWWTF-UHFFFAOYSA-N 455.971 4.413 0 50 JIAA O=C(c1cc2cc(C3(O)CCN(Cc4cc(F)ccc4F)CC3)ccc2o1)N1CCSCC1 12034970 SJNZLRRKGRZUDU-UHFFFAOYSA-N 472.557 4.384 0 50 JIAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1=O)N1CCCCC1 12244629 VXNRBHPHYJWHCV-UHFFFAOYSA-N 472.589 4.269 0 50 JIAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cccc(OC(F)(F)F)c1)C2 14741034 PEEAWSCJCKWFFT-QGZVFWFLSA-N 450.505 4.075 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc2)cc1 19809312 PNLMYPJGYHIQFD-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA O=C(Cc1ccccc1)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 38661448 UBFAZPXACZPNQB-DEOSSOPVSA-N 490.581 4.028 0 50 JIAA CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c1 239434050 YXOUAPPFIXFULU-VVQSFYORSA-N 484.552 4.453 0 50 JIAA COC(=O)C[C@@H](c1ccccc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263585184 GAUWFPKJEUJOAU-HFJWLAOPSA-N 463.486 4.024 0 50 JIAA biogenic C[C@H](NS(=O)(=O)c1cccc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1 730836747 GPJQZAJGMOZOIQ-AOMKIAJQSA-N 492.519 4.208 0 50 JIAA CN1CCC2(CC1)C[C@@H](NC(=O)CCc1nc(O)c3c4c(sc3n1)CCCC4)c1ccccc1O2 916564093 UMEUBNXAEZGXAM-LJQANCHMSA-N 492.645 4.313 0 50 JIAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491665 SBURZDFPMKNMGZ-KRQFSUIDSA-N 476.610 4.395 0 50 JIAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCN(C(=O)COc2ccccc2)C1 1875333848 NUSBVHUBPYQNTO-SFHVURJKSA-N 485.993 4.094 0 50 JIAA Cc1sc(C(N)=O)cc1S(=O)(=O)N[C@@H](c1cccc(F)c1)c1cccc(Br)c1 2325877668 WZCYXRWJZWUMAM-GOSISDBHSA-N 483.384 4.125 0 50 JIAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cc(C)cn2c1C(=O)c1ccc(F)cc1 714518 VFXSTBKGXPUREM-UHFFFAOYSA-N 479.595 4.294 0 50 JIAA COC(=O)COc1ccc([C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1088420 JIRGJIZZUWTNBV-MRXNPFEDSA-N 487.188 4.282 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 1088884 POPYAJIIEIWEKD-UHFFFAOYSA-N 489.553 4.286 0 50 JIAA O=C(Nc1ccc2c(c1)OCO2)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 1517200 YHLAMZHFUFVATJ-UHFFFAOYSA-N 452.392 4.495 0 50 JIAA CC[C@H](Sc1nc2ccsc2c(=O)n1CCC(=O)O)C(=O)Nc1ccc(Cl)cc1 2932747 KHHUPTNPNZCYEE-AWEZNQCLSA-N 451.957 4.096 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 4123097 RLJKRVLTAJCMLM-UHFFFAOYSA-N 488.613 4.175 0 50 JIAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl 9762897 XDUZLIDKBIITTB-XVNBXDOJSA-N 469.744 4.336 0 50 JIAA O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12210204 QFPXOSKIJUFFAJ-UHFFFAOYSA-N 477.483 4.074 0 50 JIAA O=C(CCCn1cncn1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12245123 CJDGARRFWRGYIS-LJAQVGFWSA-N 482.584 4.345 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC3CCSCC3)cnc21 14542647 VUCZLAFUVBPQIS-UHFFFAOYSA-N 496.633 4.348 0 50 JIAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(CC[C@@H](C)c2ccc(C)o2)CC3)cc1 14744149 CXOLIGUOPIEYCE-LJQANCHMSA-N 453.583 4.062 0 50 JIAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1nc(-c3ccccc3)cs1)CC2 14755403 QEAMGPMMHNDUDN-SFHVURJKSA-N 461.591 4.056 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc4nccnc4c3)CC2)N(C)C(=O)c2ccco2)c1 14993564 PPGGWVCEWJTCNC-SANMLTNESA-N 498.583 4.467 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 16700318 HWAQESMXKMAFPC-QFVBLGFASA-N 472.591 4.040 0 50 JIAA c1ccc(Cn2cc(CN3CCN(c4ncccn4)CC3)c(-c3cc4ccccc4o3)n2)cc1 55154642 DIVHGVCNVHBGKZ-UHFFFAOYSA-N 450.546 4.457 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1ccc(SC)cc1 55325580 ABYKBNRUGZDDLP-UTKZUKDTSA-N 472.010 4.398 0 50 JIAA CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)CCc1cccc(C(F)(F)F)c1 64859145 QLKKMIWGFNMQJQ-QJIQTMSUSA-N 483.571 4.166 0 50 JIAA in-vitro CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@H]2C1 100826578 YDJPQFWEOMCSRK-MOPGFXCFSA-N 486.309 4.389 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 257360779 GZMYDRXMKKTTGL-GGVGBQIPSA-N 490.725 4.437 0 50 JIAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N2CCc3ccccc3C2)CC1 299764959 XTGUBKBCKFXZSN-UHFFFAOYSA-N 473.592 4.204 0 50 JIAA CC1(C)CC[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c2ccccc21 302992345 MRGSFXXGNLZXSB-OAQYLSRUSA-N 490.585 4.200 0 50 JIAA Cc1ccnc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1 746158536 AOZPONDPQRLBCZ-UHFFFAOYSA-N 459.556 4.430 0 50 JIAA Cc1cc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)c2c(C)noc2n1 1857703171 XCJUQYUCKNDKPB-JOCHJYFZSA-N 490.604 4.468 0 50 JIAA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1Cl 2867122 PPAYUXPEVUTTDD-UHFFFAOYSA-N 482.368 4.481 0 50 JIAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)Cn1nccc1C)C2 12048397 PKVSRRCJDFVJPW-UHFFFAOYSA-N 472.545 4.154 0 50 JIAA CN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 12451275 RGTJRPQGHZDMMX-FQEVSTJZSA-N 473.598 4.419 0 50 JIAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)CCCc1ccc(Cl)cc1)CC2 14531686 IDEJBBXWXWUODF-UHFFFAOYSA-N 464.997 4.194 0 50 JIAA CC(C)NS(=O)(=O)c1cc(N[C@@H]2CCCC(C)(C)C2)cc(C(=O)NCc2cn3ccccc3n2)c1 14753590 UXPPUOBVYYJQPR-HXUWFJFHSA-N 497.665 4.332 0 50 JIAA COc1ccc(CCNC(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)cc1OC 14884340 DMCBLDMNLCSVST-MUUNZHRXSA-N 460.574 4.187 0 50 JIAA CO[C@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)c1ccccc1 14998320 WBLGAWZAQBHPJR-SXOMAYOGSA-N 471.601 4.391 0 50 JIAA Cc1cccnc1CN1CCN(C(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)CC1 19595612 GBMMSNPSAPOADU-HKBQPEDESA-N 496.655 4.373 0 50 JIAA CCOC(=O)c1c(C(=O)OCC)c2cc(C(C)=O)ccn2c1C(=O)c1ccc(Br)cc1 19912558 XHOMIDJSGLSLKJ-UHFFFAOYSA-N 486.318 4.489 0 50 JIAA CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1 20857930 PVHMGOXBWVJVHH-UHFFFAOYSA-N 473.548 4.343 0 50 JIAA CCOc1cc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)n2)ccc1OC 169758319 HPPXQQQVXPLNSM-LJQANCHMSA-N 453.886 4.327 0 50 JIAA Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239038685 DRIPGVSIYARKFZ-OEDAEHMWSA-N 460.961 4.251 0 50 JIAA CN1CCN(c2ccc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2)CC1 263587658 JQNYJNPPIFBOTN-DEOSSOPVSA-N 491.636 4.005 0 50 JIAA Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 646999 WKEDRUYMPCCRMF-UHFFFAOYSA-N 462.863 4.383 0 50 JIAA COc1ccc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3ccc(OC)cc3OC)CC(C)(C)C2)c(OC)c1 669691 WWKKNFDBVODOPM-JMQGSBJISA-N 498.620 4.466 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 674123 XUARHMYUNWZXHS-AAEUAGOBSA-N 458.897 4.230 0 50 JIAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 884697 NXVJAWADWCWNAB-HOTGVXAUSA-N 466.895 4.477 0 50 JIAA CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2)o1 1065088 SRBBPQSMXXFKQV-UHFFFAOYSA-N 481.315 4.471 0 50 JIAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2 1120614 UAZDQTPWQXSYBY-UHFFFAOYSA-N 478.339 4.024 0 50 JIAA COc1ccc(C(=O)Oc2ccc(C(C)=O)c(OC(=O)c3ccc(OC)c(OC)c3)c2)cc1OC 2173597 QLDRSUXBKNPSHS-UHFFFAOYSA-N 480.469 4.362 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 2988563 SKPOEMCOPPOTFP-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1C 8589326 GZLVSENHITVGAQ-UHFFFAOYSA-N 455.590 4.462 0 50 JIAA aggregator Cc1nnc(SCC(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)s1 11783912 IHCPYGYRFDZJBZ-UHFFFAOYSA-N 483.575 4.372 0 50 JIAA CSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3ccccc3F)C2)cs1 12471041 PYUVXHDEBKLAMD-BQYQJAHWSA-N 482.606 4.236 0 50 JIAA CNS(=O)(=O)c1cc(NCc2ccc(C)s2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14537160 YXHNVXCPLDXHIF-UHFFFAOYSA-N 455.605 4.318 0 50 JIAA CC(=O)N1CCC(N2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)CC1 14880304 GGBCNZCFFYDNGR-JOCHJYFZSA-N 493.629 4.336 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)c3ccccc3F)cc12 14970575 CDZUFFJYDDVSNW-GOSISDBHSA-N 467.541 4.279 0 50 JIAA COc1cc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc2c1OCO2 14992321 TXQKLOCYLPZRMK-IBGZPJMESA-N 452.580 4.224 0 50 JIAA COc1cccc(C[C@@]2(CCC(=O)N3CCC(Oc4ccccc4Cl)CC3)CCC(=O)N2)c1 15067881 CBGDPJSEKSRMIZ-SANMLTNESA-N 470.997 4.390 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)sc(C)c1C 16400913 GYEPPVAZZVOWOB-HNNXBMFYSA-N 451.342 4.436 0 50 JIAA COc1cccc(N2CCN(Cc3ccc(C(=O)N[C@H](C)c4cccc5ccccc45)c(=O)[nH]3)CC2)c1 20167121 ADDIJEVNHITPFT-OAQYLSRUSA-N 496.611 4.350 0 50 JIAA CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccccc1Cl 248219770 HMQDXAOLKZRNAW-IVAOSVALSA-N 452.913 4.346 0 50 JIAA COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@H]1CCCc3c1[nH]c1ccc(Cl)cc31)C=C2 253411809 PDFUSVHWCGDLAM-NRFANRHFSA-N 479.964 4.388 0 50 JIAA biogenic O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 915868063 OQRFPMOFOQGMJH-RUZDIDTESA-N 490.519 4.251 0 50 JIAA CC(=O)N1c2ccc(S(=O)(=O)NC[C@H]3CC[C@H](C(=O)Nc4ccccc4C)CC3)cc2C[C@H]1C 1775953573 RVIHFMXCVRMPTC-HMXCVIKNSA-N 483.634 4.016 0 50 JIAA COC(=O)c1c(C)ccnc1N1CC[C@H](C2CCN(C(=O)[C@@H]3CCCC[C@H]3C3CC3)CC2)C1 1875337762 FJISYNHVQJJGCA-RJGXRXQPSA-N 453.627 4.458 0 50 JIAA CC1CCC(Oc2cc(CNC(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)ccn2)CC1 1875341702 DFESMBPWUSFWBX-UHFFFAOYSA-N 471.646 4.345 0 50 JIAA CN1CCN(c2ccc(NC(=O)c3cnc4sc(Cc5ccccc5)cn4c3=O)cc2Cl)CC1 2325719742 KTTWUHHBBSSGCM-UHFFFAOYSA-N 494.020 4.004 0 50 JIAA CC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)CN(C)C)c2ccccc2CC3)cc1 754999 BHFWFOOSBQWJQV-UHFFFAOYSA-N 456.546 4.222 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 1110536 VLPYXGVHUHACRB-SANMLTNESA-N 463.917 4.161 0 50 JIAA CCc1cccc(C)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 1127610 QFAZVUIUYRHSIC-UHFFFAOYSA-N 484.549 4.302 0 50 JIAA Cn1ncc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c1C(=O)NCc1ccco1 2798671 WSCWLYBNQOLQFR-UHFFFAOYSA-N 470.529 4.263 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 2836292 UHWXWQDYNQOJJL-UHFFFAOYSA-N 486.977 4.265 0 50 JIAA COc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@H]5C[C@]4(C)Oc4ccccc45)cc3)CC2)c1 4035731 JHMBUVIRJOTAJN-SVEHJYQDSA-N 498.583 4.427 0 50 JIAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)N1 11911928 OSYXPFMVYFSMNE-MHZLTWQESA-N 475.568 4.029 0 50 JIAA CCCCc1nc(CN2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)c[nH]1 12203623 MEIQRRFMXVPKPB-XMMPIXPASA-N 451.659 4.135 0 50 JIAA CCN1CCN(C(=O)c2ccc(N3CCC(N4CCC(OCc5ccccc5)CC4)CC3)cc2)CC1 12242758 PKDSUXJDLZHEBM-UHFFFAOYSA-N 490.692 4.114 0 50 JIAA Cc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)cc1 12462037 SDKYPISPSPRTIY-UHFFFAOYSA-N 452.514 4.484 0 50 JIAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3c(=O)[nH]cnc32)cc1 12462130 GKWNPGRKPARHRV-UHFFFAOYSA-N 459.453 4.167 0 50 JIAA biogenic,in-vitro O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccc4c(c3)OCO4)CC2)N1CCc1ccccc1 14536318 WAUFWRPCSOVCOU-UHFFFAOYSA-N 497.595 4.457 0 50 JIAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CCN(c3cc(Cl)ccc3C)CC1)C2 14536361 NDBRNJOESLPSOQ-NRFANRHFSA-N 470.061 4.170 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3F)cc12 14970571 CDZUFFJYDDVSNW-SFHVURJKSA-N 467.541 4.279 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2C)CC1 15005512 JFIXVEGJVLNREO-QHCPKHFHSA-N 486.538 4.422 0 50 JIAA COc1ccc(CC[C@H](C)N2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 15007379 AKSJYJSEAUHZJX-PPHZAIPVSA-N 467.585 4.378 0 50 JIAA CC1CCN(C(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CC1 15070445 RLOWMEYHTYBHJT-UHFFFAOYSA-N 464.610 4.006 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccccc2)CC1 16347218 HYAZEWFYQWPLGO-UHFFFAOYSA-N 469.994 4.412 0 50 JIAA COc1ccc(N2C(=O)/C(=C/Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3C2=O)cc1 18114177 RWXSPAZXLWHDGJ-JJIBRWJFSA-N 480.524 4.133 0 50 JIAA O=C(CCc1ccc2c(c1)OCO2)NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1 20913738 FXBAAWCHYWAOSZ-DEOSSOPVSA-N 450.560 4.162 0 50 JIAA CC(=O)OCCC[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 71770811 IXVIMBALVFGAKY-ADIHXHHJSA-N 464.643 4.396 0 50 JIAA CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101206536 SUJOJAVRSNWKMQ-BXLRBYEISA-N 462.933 4.166 0 50 JIAA O=C(c1ccccc1)N1CCC(C(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)CC1 169754754 BTZKNQKTESBKTF-UHFFFAOYSA-N 458.562 4.070 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239090924 HLDUULFYYIYIHB-RXOWOHSCSA-N 470.525 4.063 0 50 JIAA COc1ccccc1[C@@H]1CCCN1C1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1 299778987 RGLWONHQUANRPO-MHZLTWQESA-N 477.649 4.027 0 50 JIAA COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc(C(=O)c3ccc(Cl)cc3)c(O)c21 409415649 VKRQYSHPSZXZHJ-SFHVURJKSA-N 466.873 4.269 0 50 JIAA biogenic CCOC(=O)c1c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)sc2c1CC[C@@H](C)C2 951578 YTRCQRBFYZXVGK-CYBMUJFWSA-N 455.532 4.482 0 50 JIAA biogenic COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)cc2Cl)c(OC)c1 1162618 YWLYLPFJYZISKY-GOSISDBHSA-N 452.363 4.442 0 50 JIAA COc1ccc([C@H]2OC(=O)N(Cc3ccc(OC)c(OC)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1423026 MJZDTEFNQVJEPP-RSXGOPAZSA-N 465.502 4.260 0 50 JIAA CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(C(=O)O)cc1 1926384 RHMQDKSMSYVYLX-UHFFFAOYSA-N 473.503 4.138 0 50 JIAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1OC)C(Cl)(Cl)Cl 3051973 OZLTWNSQUVJODV-MRXNPFEDSA-N 462.786 4.117 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1cccs1 8424443 OPWAPIDSDWJMST-CVGPFBNFSA-N 490.606 4.022 0 50 JIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC2(CC[C@H](CNC(=O)c3ccccc3F)O2)CC1 11880293 BIMPLPNDNVGRGI-FXAWDEMLSA-N 474.960 4.217 0 50 JIAA COC[C@@H](C)Nc1ncnc2sc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(C)c12 12243190 CBSBEHGSNLRHHO-OAHLLOKOSA-N 474.030 4.371 0 50 JIAA Cc1occc1C(=O)N[C@@H](C)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 14991389 YVXILCKYBCLCLJ-FQEVSTJZSA-N 469.589 4.361 0 50 JIAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)[C@@H]2CCCO2)C2CC2)OCO4)c1 15000697 DMGMVSGWWKXHSY-QHCPKHFHSA-N 476.529 4.318 0 50 JIAA O=S1(=O)CC[C@@H](NCc2cc3cc4c(cc3nc2OCc2ccccc2Cl)CCC4)C1 15070215 ZUGSPWYHCUQYPS-OAQYLSRUSA-N 456.995 4.233 0 50 JIAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CCC3)c1 16192733 QYWLBUKAIGSFGT-OAHLLOKOSA-N 457.596 4.177 0 50 JIAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 253612397 MWUBEKFSCVGPKW-RVVGHVPFSA-N 462.627 4.316 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 257360782 GZMYDRXMKKTTGL-OPEPWFPWSA-N 490.725 4.437 0 50 JIAA C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 1775972384 YTABCXIZBIQCFN-RKNYENMMSA-N 485.371 4.215 0 50 JIAA COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Br)c(Cl)c2Cl)Cc2ccccc21 2325818996 LTDDBAPWFHZRAY-LBPRGKRZSA-N 479.179 4.217 0 50 JIAA CN(C)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 724312 CHTQDFBQRCRWAP-UHFFFAOYSA-N 459.740 4.137 0 50 JIAA CCS(=O)(=O)c1c(S(=O)(=O)CC)c2cc(C(C)(C)C)ccn2c1C(=O)c1ccc(OC)cc1 974364 CMJBYZJQCBYLQY-UHFFFAOYSA-N 491.631 4.064 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 1115189 TYIDSMLRDOQJRG-ZDUSSCGKSA-N 461.950 4.312 0 50 JIAA CC(C)c1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccc(F)cc2)n1C 9289714 WFHBXBDFFDNZBX-UHFFFAOYSA-N 455.559 4.380 0 50 JIAA CC[C@]1(C2CCN(Cc3ccc(C)cc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O 11911148 VFCSFGVMDDIOOG-RUZDIDTESA-N 454.640 4.224 0 50 JIAA Cc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2cccnc2)C3)on1 12080169 NFHHSUHDSHUONL-QHCPKHFHSA-N 458.543 4.157 0 50 JIAA O=C(NCCOc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1)c1ccc2c(c1)OCO2 12190816 KBQMZXYECHFBJS-XMMPIXPASA-N 459.546 4.346 0 50 JIAA CC(C)Cn1cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c(=O)c(C(=O)N2CCCCCC2)c1 12456971 YXPHJVCXOWTOGE-AREMUKBSSA-N 486.616 4.435 0 50 JIAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CC(C)C)C2)cc1OC 14744713 DPQUURCUXLUQJE-BJKOFHAPSA-N 493.648 4.042 0 50 JIAA Cc1ccc(OCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)cc1 23129202 TUZNOEXNKMYCEB-NDEPHWFRSA-N 474.649 4.398 0 50 JIAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCC5CCCCC5)CC4)c3CO2)cc1 169758942 BMYHIRUBXFVOHW-XMMPIXPASA-N 464.610 4.012 0 50 JIAA COc1ccc(NC(=O)CC[C@@H]2CN(Cc3ccccc3)CC[C@@H]2N2CCCC2)cc1OC 206130021 GIGDOZRICHGTPS-VWNXMTODSA-N 451.611 4.409 0 50 JIAA CC(C)(C)c1cc(NC(=O)COC(=O)c2cnc3c(cnn3Cc3cccc(Cl)c3)c2)on1 1875255060 SKIRUQXVKDBRIN-UHFFFAOYSA-N 467.913 4.214 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)no1 1003629 SQWYDZQWSLSIKR-GFCCVEGCSA-N 470.334 4.497 0 50 JIAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)c1 1071236 LLKFUPRZDXFZLS-UHFFFAOYSA-N 458.967 4.453 0 50 JIAA C[C@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3 1123596 NGSGKEWNBARVCJ-CQSZACIVSA-N 456.637 4.354 0 50 JIAA COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Br)cc4)cc3C2=O)cc1 1188150 PIYOOQHFGNUTKW-UHFFFAOYSA-N 479.286 4.289 0 50 JIAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C 2880195 KIHKJRIZCNCYIY-UHFFFAOYSA-N 483.338 4.474 0 50 JIAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC)cc1 8867217 FNQDCZSETFEIMQ-UHFFFAOYSA-N 481.589 4.194 0 50 JIAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N(C)Cc4n[nH]c5c4CCCC5)c3)c2)c1 11909925 VQFBJMGXPJOUPU-UHFFFAOYSA-N 482.588 4.236 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12164026 MKMLVUVRZZOBSC-AJTFRIOCSA-N 469.626 4.106 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCCCCC4)C3)c2C1=O 12247675 LTVMAKWWQZIULB-QZTJIDSGSA-N 466.607 4.119 0 50 JIAA Cc1cc(CNC(=O)c2cc(NCc3ccsc3)cc(S(=O)(=O)Nc3ccccc3)c2)[nH]n1 14540862 IGOABHYXXSURRS-UHFFFAOYSA-N 481.603 4.123 0 50 JIAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(Cc1cnc(-c3ccccc3)s1)CC2 14732480 UUWSLLKRIDTRIP-UHFFFAOYSA-N 459.575 4.185 0 50 JIAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCN(C5CCCC5)CC4)c3C3CC3)ncc1CC2 14888932 QBTGKMZUKJLTGE-UHFFFAOYSA-N 498.631 4.014 0 50 JIAA O=C(c1cccnc1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 15005764 DPHYNAUZODWASY-UHFFFAOYSA-N 498.671 4.373 0 50 JIAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20573137 XHZKAPDKQDUPFS-SFHVURJKSA-N 458.605 4.479 0 50 JIAA c1ccc(Cc2ccc[n+](CCOCCOCC[n+]3cccc(Cc4ccccc4)c3)c2)cc1 25578142 DNZGGSRONUXPEV-UHFFFAOYSA-N 454.614 4.177 0 50 JIAA CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239235668 WLTHKASRLBTGQR-ADSPCUKESA-N 468.597 4.414 0 50 JIAA CSc1ccc2cc(CN3CCC[C@H](C(N)=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1 299792259 DKQYFHXIALCHGI-SFHVURJKSA-N 489.563 4.488 0 50 JIAA Cc1ccc2nc([C@@H]3CCCN(C(=O)CN4C(=O)N[C@@](C)(c5ccc6ccccc6c5)C4=O)C3)[nH]c2c1 727488168 KLDFKVBQUVSNGL-PBBNMVCDSA-N 495.583 4.198 0 50 JIAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1 1318166936 PESRYXIWEZTLLA-DEOSSOPVSA-N 465.509 4.075 0 50 JIAA C/C=C(\C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 1857787738 STFFIQHUWFISBB-MBKSYMGRSA-N 470.606 4.131 0 50 JIAA CC(=O)Nc1c[nH]nc1[C@H]1CCCN(C(=O)NC[C@H](c2ccccc2)N2CCc3sccc3C2)C1 1875350029 YGURVLJZAOQQLX-JTHBVZDNSA-N 492.649 4.118 0 50 JIAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 792468 JWEPTFPZSAWTQP-UHFFFAOYSA-N 451.586 4.324 0 50 JIAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 1058131 JMXQSQRANYWVDF-UHFFFAOYSA-N 466.494 4.243 0 50 JIAA CC(C)(C)OC(=O)n1cnc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 2517141 ZRHPMMZWDWMKPD-JOCHJYFZSA-N 477.517 4.201 0 50 JIAA biogenic CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2 2879662 NXSUJJSYGPEHEJ-MRXNPFEDSA-N 478.636 4.214 0 50 JIAA CN(Cc1ccccc1C(F)(F)F)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 11882023 FIAFHPGUMZPONK-SANMLTNESA-N 495.501 4.346 0 50 JIAA Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccccn2)CN1Cc1ccc(-c2ccccc2)cc1 12037525 NCRFNEICWGPCFC-ZCYQVOJMSA-N 485.613 4.492 0 50 JIAA COc1ccccc1CC(=O)NC[C@@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 12157180 BTSGEIDQBWBTTI-KRWDZBQOSA-N 455.967 4.190 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5cccnc5c4)CC3)ccc2o1 12247284 WVGKJCAHNDZXSZ-DEOSSOPVSA-N 485.584 4.373 0 50 JIAA CC(C)Cn1cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c(=O)c(C(=O)N2CCCCCC2)c1 12456967 YXPHJVCXOWTOGE-SANMLTNESA-N 486.616 4.435 0 50 JIAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)cc2)c1)c1ccoc1 14882844 VBUOKENLDJYGMF-UHFFFAOYSA-N 498.568 4.290 0 50 JIAA COC(=O)[C@@H]1CCCCN1C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 14994265 GSNYAWOWRBKENJ-QHCPKHFHSA-N 476.577 4.155 0 50 JIAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2CCCCC2)c1 15006478 WQGBEEHHURCUJD-UHFFFAOYSA-N 477.605 4.152 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 15072887 JZOOHGHZSJLUMB-UHFFFAOYSA-N 463.921 4.122 0 50 JIAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc21 20607236 ZIPDXIPTJHRADH-UHFFFAOYSA-N 487.510 4.163 0 50 JIAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1 96562013 STRJQOXQCHMZJQ-DEOSSOPVSA-N 459.977 4.379 0 50 JIAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 225626578 UEPDSFGURQKYRC-LFGUQSLTSA-N 451.500 4.172 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4ccccc4)[C@H]3C2=O)cc1 238950697 ZJEGTPIKQQCQIL-WXFUMESZSA-N 456.498 4.223 0 50 JIAA COc1cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cc(OC)c1O 1857688764 FKAKDMFTINFPAZ-QFIPXVFZSA-N 468.594 4.121 0 50 JIAA CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC 1108391 PXJBBNRDCWKLHA-UHFFFAOYSA-N 472.014 4.483 0 50 JIAA Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2cccc(I)c2)cc1 1185065 OBIXKWPOGHHJOT-LJQANCHMSA-N 460.271 4.244 0 50 JIAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3cc(Br)ccc3n2)o1 2867623 OVOMQAOITSHXAG-UHFFFAOYSA-N 478.350 4.318 0 50 JIAA O=c1/c(=C\c2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)sc2nc3ccccc3n12 6296767 IVHHMSLZRBELOW-LFVJCYFKSA-N 484.558 4.378 0 50 JIAA CC1=C(CCN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)C(C)(C)CCC1 11870167 GIDBSFQDAPCFPX-OAQYLSRUSA-N 465.642 4.309 0 50 JIAA Cc1c(CCNC(=O)CSc2ccc3nnc(C)n3n2)c2ccccc2n1-c1ccccc1 11912789 XFXJAGZHQMGJFJ-UHFFFAOYSA-N 456.575 4.136 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 12036043 WKPSXFOEWKRKOE-IBGZPJMESA-N 470.516 4.103 0 50 JIAA CC(=O)Nc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 12379653 STHSWFJILKOSSO-UHFFFAOYSA-N 463.987 4.261 0 50 JIAA O=C(C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)N(CCO)Cc1ccccc1 13465492 QJDGMYAJFWEMBQ-UHFFFAOYSA-N 458.602 4.499 0 50 JIAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(C)cc1Cl 13949325 SGLVDFSKNUIXBB-HUUCEWRRSA-N 471.044 4.424 0 50 JIAA CCCNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14743863 NDDNOMPDQATRIT-IBGZPJMESA-N 464.566 4.253 0 50 JIAA CC(C)Cn1cc(C(=O)N(C)Cc2cccc3ncccc23)c(=O)c(C(=O)N2CCCCCC2)c1 14965322 SCCWNXCOZHMHGZ-UHFFFAOYSA-N 474.605 4.341 0 50 JIAA COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(SC)cc3)C2=O)cc1 138934953 NMRMDEFPEGIYCU-RJGXRXQPSA-N 474.538 4.246 0 50 JIAA CCOC(=O)[C@H](Oc1ccccc1OC)[C@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 238730478 HZDAVWPNTDXBJO-AOYPEHQESA-N 482.529 4.336 0 50 JIAA CC(C)C[N@@]1C[C@H]1COc1c(I)cccc1-c1nc(-c2ccncc2)no1 1875320374 APAZZCOKZPUNHA-MQNRADLISA-N 476.318 4.122 0 50 JIAA Cc1cc(-c2noc([C@@H](C)NC(=O)NCc3cccc(C(=O)NCc4ccco4)c3)n2)ccc1F 1875321232 ZEGDHIIRWWUNCT-MRXNPFEDSA-N 477.496 4.268 0 50 JIAA COC(=O)[C@H]1c2cc(Br)ccc2CCN1C(=O)CCc1cccc(F)c1Cl 1875347493 VWOQSVOJSDWXRL-LJQANCHMSA-N 454.723 4.473 0 50 JIAA CC(=O)N1CCc2cc(C(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)ccc21 2084329468 KSWLJYRIYSHFJK-UHFFFAOYSA-N 455.466 4.336 0 50 JIAA Cc1nc(-c2ccn(C)n2)sc1CC(=O)Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2 2325770832 LOIBYCZOPQIFJH-UHFFFAOYSA-N 471.586 4.165 0 50 JIAA CC(C)(C)Sc1cc(CNc2ncc(S(=O)(=O)N[C@@H]3CCOC34CCCC4)cc2F)ccn1 2325823016 BPJNNCPLLYYDOH-LJQANCHMSA-N 494.658 4.498 0 50 JIAA C[C@@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[C@@H](C4Cc5ccccc5C4)C3)cc2)cc1 2325852527 JTAMDKXBKMELFN-NTKDMRAZSA-N 490.625 4.418 0 50 JIAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1 939617 ZIRSXGBWBGHWEO-MRXNPFEDSA-N 460.770 4.106 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC 1058883 KCYKEWIPEDJNBT-UHFFFAOYSA-N 488.993 4.439 0 50 JIAA O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 1077983 QTXZUJYSMOZBAM-NRFANRHFSA-N 491.544 4.081 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1I 1133287 SEQSKAPHNOPPQX-UHFFFAOYSA-N 478.311 4.344 0 50 JIAA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@@H]1c1ccc(OC)cc1 1425282 ZRFRQICUERWPRW-LJQANCHMSA-N 455.561 4.268 0 50 JIAA CCCc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)OCO2 1425754 SKXYSJOHEIHYNX-UHFFFAOYSA-N 459.351 4.177 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)no1 2918038 SQWYDZQWSLSIKR-LBPRGKRZSA-N 470.334 4.497 0 50 JIAA O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3142379 WZIYPMFMXZCEKK-OAHLLOKOSA-N 481.188 4.451 0 50 JIAA O=c1nc2s/c(=C\c3ccc(-c4ccc(F)cc4F)o3)c(=O)n2c2sc3c(c12)CCCC3 3617014 MBDUUVLTWSCLBM-ZDLGFXPLSA-N 468.506 4.296 0 50 JIAA C[C@@H](CNC(=O)COc1ccc(C(C)(C)C)cc1)NC(=O)COc1ccc(C(C)(C)C)cc1 8400002 OESRWGGDCKETCF-IBGZPJMESA-N 454.611 4.360 0 50 JIAA Cc1cc(C)cc(C[C@H](C(=O)Nc2ccccc2I)[C@H](C)C(=O)O)c1 8424415 LFPVHUVWHHMJHL-HOCLYGCPSA-N 451.304 4.426 0 50 JIAA COC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccccc1 8818854 FXYLJOWZWRNUJY-IEBWSBKVSA-N 471.376 4.494 0 50 JIAA CCOc1ccc(NC(=O)CCN2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1 9363767 ONLBPBUWDUCVIM-ZHZULCJRSA-N 456.520 4.168 0 50 JIAA O=C([C@H]1CC12CCN(Cc1cccn1-c1ncccn1)CC2)N1CC=C(c2ccccc2)CC1 11996373 BYNJACOYSOMDDQ-RUZDIDTESA-N 453.590 4.185 0 50 JIAA O=C(Nc1ccc(N2CCC(N[C@H](CCn3ccnc3)c3ccccc3)CC2)cc1)c1cnccn1 12151034 BUDRWBWXTLQOMO-AREMUKBSSA-N 481.604 4.315 0 50 JIAA O=C(c1cc2ncccn2n1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 12190843 KNJKPEMVEOWFMH-UHFFFAOYSA-N 493.523 4.275 0 50 JIAA COc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(CN(C)Cc4cnn(C)c4)cc3)CC2)cc1 12455395 AGWHEELWPOBAPM-MDWZMJQESA-N 474.605 4.144 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(C)cc3)cc12 14534661 YSOPAGUMQWAMBX-UHFFFAOYSA-N 452.555 4.374 0 50 JIAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N32)cc1 16042728 VWNCNWHDAWVMDF-UFHPHHKVSA-N 481.552 4.070 0 50 JIAA biogenic COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(-c4ccccc4C)cc2)CC3)cc1 20599859 IKSVFUXMAUFZLJ-UHFFFAOYSA-N 495.627 4.293 0 50 JIAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)c1n[nH]c(=O)c2ccccc12 165495691 PSEVCZLDOHBBMR-WDQKBMCZSA-N 498.495 4.089 0 50 JIAA CCOc1ccc(CC(=O)N[C@@H]2CCCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc1OCC 169753921 FTQHYNJVVRFVIJ-OAQYLSRUSA-N 478.593 4.210 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 226402672 ASEBZKKFJKZQKM-SNMOHMLRSA-N 486.568 4.272 0 50 JIAA COc1ccc([C@H]2CCCN2Cn2nc(N3CCCCC3)n(C[C@H]3CCCO3)c2=S)c(OC)c1 252457586 UOSCAQRXSDVJGU-IFMALSPDSA-N 487.670 4.395 0 50 JIAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@H]2C1=O 253389822 MUCKZIZNUJMHAC-ZJZGAYNASA-N 486.568 4.177 0 50 JIAA Cc1cc(C)c2c(CC(=O)N3CCCNC(=O)CC[C@H](c4ccccc4)CCNC(=O)C3)coc2c1 1875242732 ZALHBFNVAAGOQF-QHCPKHFHSA-N 489.616 4.011 0 50 JIAA COc1ccc(Cn2ccc(=NC(=O)c3cnn(-c4ncccc4Cl)c3C(F)(F)Cl)[nH]2)cc1 1875307347 AXQWZWSTZDNDCS-UHFFFAOYSA-N 493.301 4.136 0 50 JIAA COC(=O)c1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1OC 2325820404 SYSSWQCAGPFFPP-UHFFFAOYSA-N 458.363 4.232 0 50 JIAA O=C(c1ccc(Oc2cccc(F)c2)cn1)N1CCC[C@H]1Cn1cc(-c2cccc(CO)c2)nn1 2325824922 VNMIIUZYDYGCDJ-NRFANRHFSA-N 473.508 4.069 0 50 JIAA COC(=O)C1=CN(c2ccc(C)c(Cl)c2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC 1148961 RSUPRSWTVUDHNI-UHFFFAOYSA-N 487.936 4.392 0 50 JIAA O=C1CN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 1193995 SSQWIRHWMZEVPH-OAQYLSRUSA-N 457.349 4.182 0 50 JIAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCC[C@H](c4ccccc4)C3)c2n1C 11783347 PIHRSMLEMPVKRC-FQEVSTJZSA-N 497.665 4.010 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N3CCN(c4ccccn4)CC3)c21 12242595 VIRKLTQJVZDCLM-UHFFFAOYSA-N 486.551 4.178 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)C[C@@H](NCC1(O)CCCCC1)CC3 12279952 GRBMGXPTKAIYDI-SFHVURJKSA-N 458.027 4.302 0 50 JIAA COc1cc(CN2CCc3c(cc(Cc4ccccc4C)c(=O)n3CC3CC3)C2)cc2c1OCO2 14532971 WTRIWNQUFDBVRO-UHFFFAOYSA-N 472.585 4.453 0 50 JIAA Cc1nc2ncccn2c1C(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CC2)C1 14541498 ZAIKWMOICIQBSI-UHFFFAOYSA-N 473.964 4.128 0 50 JIAA COC(=O)c1ccc([C@@H]2Oc3ccc(OC)cc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 25784059 GDBIAVKCSNSCNH-RPBOFIJWSA-N 484.487 4.425 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1nc(C(C)C)cs1)CC2 55327952 TYTJJZPOHNXGRO-PKTZIBPZSA-N 459.681 4.349 0 50 JIAA COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C(=O)/C2=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O 97831253 XHWDYEMCTLVOIL-UQQQWYQISA-N 494.551 4.441 0 50 JIAA C[C@@H](NS(=O)(=O)c1cccc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1 730836750 GPJQZAJGMOZOIQ-ZHRRBRCNSA-N 492.519 4.208 0 50 JIAA N[C@@]1(C(=O)Nc2ccc(SC(F)(F)F)nc2)CCc2c1ccc(F)c2Br 952881003 PRLYAZVQWPNEEO-HNNXBMFYSA-N 450.255 4.334 0 50 JIAA COc1ccc(CCN2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1OC 707123 GIPFRWHEHPBODT-OKHMJZBSSA-N 453.538 4.313 0 50 JIAA O=C(COC(=O)C1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccc(Br)cc1 991789 BIZPGSKGHJUVPF-UHFFFAOYSA-N 470.319 4.030 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NC2CCCCC2)c(Cl)c1)c1ccccc1 1077521 JVFXPFRAGGOPRQ-MRXNPFEDSA-N 450.988 4.207 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 1174759 MGPFTSPOXRPFKY-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 2099101 VZZQGYIEVFTSFW-FZBZCGEPSA-N 484.593 4.028 0 50 JIAA biogenic,in-vitro CCOC(=O)c1c(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)sc(C)c1C 2354849 FNPSGKUMSCZNTN-UHFFFAOYSA-N 493.636 4.355 0 50 JIAA O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1)c1ccccc1 2734463 RBAJCYBHOLNYHU-UHFFFAOYSA-N 478.555 4.449 0 50 JIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 2995695 PGDDXQYKLWMLQC-UHFFFAOYSA-N 460.958 4.029 0 50 JIAA C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCC2)cc1 8869534 PGHQHCGCYQAWKR-RTBURBONSA-N 469.607 4.127 0 50 JIAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccccc1 9631600 ITDVBGTWCQWYCJ-UHFFFAOYSA-N 477.512 4.068 0 50 JIAA Cc1ncsc1CCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 11842149 JGMWYTXFSUZPKU-XMMPIXPASA-N 476.646 4.401 0 50 JIAA CSc1ncccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1 11868462 SGMOOXBAUPEJBP-HSZRJFAPSA-N 491.661 4.081 0 50 JIAA CN(Cc1cccc2ncccc12)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O 12149622 YTSFZDSDBGRNQY-UHFFFAOYSA-N 472.589 4.456 0 50 JIAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2cccs2)CC1 12437561 QYHSNFOUORUJCS-UHFFFAOYSA-N 461.527 4.344 0 50 JIAA Cc1csc([C@H](C)N(C)Cc2cnc(S(=O)(=O)C(C)C)n2Cc2ccccc2F)n1 12437579 NBJKTELBGHZBLD-INIZCTEOSA-N 450.605 4.211 0 50 JIAA Cc1c(C(=O)NCCCN2CCCC2=O)sc2ncnc(N[C@H]3CCCc4ccccc43)c12 12454295 WLOVTRFYZXVITR-IBGZPJMESA-N 463.607 4.232 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2)C4)c1 15002872 CJZVFBAGBIHHCE-OAQYLSRUSA-N 459.615 4.399 0 50 JIAA CCOc1ccc(OCc2ccc(-c3n[nH]c(=S)n3CCCN3CCOCC3)cc2)cc1 20028620 IAWBELAMRMZEBX-UHFFFAOYSA-N 454.596 4.308 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=N1 34913662 VVFIKUHREPNZCN-CYEGBWLXSA-N 491.009 4.288 0 50 JIAA COc1ccc(CCN(C(=S)Nc2ccc(F)cc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 100578061 YJEWUNMOFIEOES-HSZRJFAPSA-N 477.561 4.408 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)cc1 244700835 JUXVXGKFMYXHOU-ZOBUZTSGSA-N 492.500 4.260 0 50 JIAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCc3ccc([C@@]4(C)NC(=O)NC4=O)cc3)c2c1 726169908 UQLOFYSCQAISSO-MUUNZHRXSA-N 464.525 4.195 0 50 JIAA C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1 917343388 QMCVRTJJJQCEKU-PRAQEBQASA-N 496.611 4.049 0 50 JIAA COc1ccc2cc(C(=O)N3CCC4(CC3)CC(NC(=O)c3ncccc3Cl)C4)[nH]c2c1 1875326772 USFRKKWQNYSBFB-UHFFFAOYSA-N 452.942 4.040 0 50 JIAA Cc1cc(C)c(C(=O)N2CC3(CCOCC3)[C@@H]2c2cnn(CC(C)C)c2)c(OC2CCC2)n1 1875391973 RPIOHGYXVUBATJ-QHCPKHFHSA-N 452.599 4.476 0 50 JIAA CC(C)(C)Sc1cc(CNc2ncc(S(=O)(=O)N[C@H]3CCOC34CCCC4)cc2F)ccn1 2325823015 BPJNNCPLLYYDOH-IBGZPJMESA-N 494.658 4.498 0 50 JIAA O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1ccn(COc2ccc(F)cc2F)n1 2786669 FVNKVEBMPBAYBN-UHFFFAOYSA-N 479.274 4.397 0 50 JIAA CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 3005007 CTCVMMQEPRWFAF-INIZCTEOSA-N 460.324 4.017 0 50 JIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1 3051744 LVCQHCWYDQLNAN-INIZCTEOSA-N 462.786 4.117 0 50 JIAA O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 8642856 AJFYLPHGLIBJBI-UHFFFAOYSA-N 493.287 4.194 0 50 JIAA CC[C@]1(C2CCN(Cc3ccc(C)s3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 11839159 HAIXKRUHRSRKSZ-RUZDIDTESA-N 455.624 4.220 0 50 JIAA CC(C)n1cc(C(=O)N[C@@H](C)c2ccco2)c(=O)c(C(=O)N(C)Cc2cc(-c3ccccc3)on2)c1 12037077 TZNPHVHYMCBRHM-SFHVURJKSA-N 488.544 4.440 0 50 JIAA Cc1csc([C@@H](C)N(C)C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)n1 12166335 PZNNIUGLAXEYHA-DWXRJYCRSA-N 461.587 4.355 0 50 JIAA COCCN(Cc1ccc2c(NC(=O)[C@@H](OC)c3ccccc3)c(C(=O)OC)sc2n1)C(C)C 12243646 RKWYOCVEXOHZGS-NRFANRHFSA-N 485.606 4.266 0 50 JIAA C[C@H]1CCCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H](C)[C@@H]4C)cccc23)[C@@H]1C 15240450 PADXEBZWMAZOEB-JVSBHGNQSA-N 478.680 4.458 0 50 JIAA CCCc1ccc(S(=O)(=O)N2C[C@H](C)N(S(=O)(=O)c3ccc(CCC)cc3)C[C@@H]2C)cc1 20562554 IJUCHNGOZJCDNB-PMACEKPBSA-N 478.680 4.064 0 50 JIAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)sc21 20607313 MKRJNXJHEUUCHG-UHFFFAOYSA-N 450.446 4.432 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 137665271 HUIYPMWXPZQSQU-YTFSRNRJSA-N 464.905 4.408 0 50 JIAA O=C(N[C@H]1CCc2ccn3c2[C@@H]1C(=O)C[C@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21 140767999 LFKSGZNDUOHQDY-XPEQFSOGSA-N 470.525 4.099 0 50 JIAA CCOc1cc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)ccc1Br 170623917 VECBYNINSAMEPW-UHFFFAOYSA-N 459.793 4.012 0 50 JIAA O=C(CCCCCn1c(S)nc2ccccc2c1=O)Nc1ccc2c(c1)CCCC(=O)N2 728610615 JLUCDQNHGWIDTA-UHFFFAOYSA-N 450.564 4.159 0 50 JIAA Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(C(C)(C)NC(=O)c3cccc(Cl)c3)no2)s1 904601413 WFSDXSVKSKGSAK-INIZCTEOSA-N 495.026 4.284 0 50 JIAA Cc1cc(-n2c(C)cc(C(=O)N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)c2C)no1 918611504 ASXWCYNNPORJPE-UHFFFAOYSA-N 455.946 4.342 0 50 JIAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 1318187000 IOSCCQKEKZRUDB-FDDCHVKYSA-N 485.506 4.028 0 50 JIAA CC(=O)NCc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cc1 1875306382 COFDHIIOQPLHJC-QHCPKHFHSA-N 487.419 4.495 0 50 JIAA C[C@H]1C(=O)Nc2cc(C(=O)N(CCNC(=O)OC(C)(C)C)Cc3cccc(Cl)c3)ccc2N1C 1875336603 CJTRTDHFQFXVQJ-INIZCTEOSA-N 487.000 4.284 0 50 JIAA CN(C)CCSc1nc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)nn2C)cs1 2325852048 QWCMGBJEUGOCNA-UHFFFAOYSA-N 469.558 4.397 0 50 JIAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 860544 VDPBYKPJMDJVCS-UHFFFAOYSA-N 465.556 4.387 0 50 JIAA C[C@@H](NC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1)c1ccccc1 1153595 CJOBVMQYSGHOBO-GFCCVEGCSA-N 456.369 4.249 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2)c2ccc(C)cc2)cc1 1189359 SPTMINQGSUYNIL-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA Cn1ncc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c1C(=O)N1CCCCC1 2798495 JBHSNQSAMJGWTK-UHFFFAOYSA-N 498.408 4.166 0 50 JIAA CCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OCC(=O)O)Nc1ccccc1-2 8384627 FAZXGGBMZYMEOQ-SFHVURJKSA-N 489.351 4.380 0 50 JIAA COc1cc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1 8583836 YQVTXXOTAHGUBE-HSZRJFAPSA-N 477.492 4.209 0 50 JIAA COc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccccc3SC)C2)cc1F 11786074 LCLAWJLCFQYJFT-UHFFFAOYSA-N 479.577 4.388 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3CCCC3)CC2)[C@H]1OCc1cccnc1 11791042 BQGRCDYGNPXGAY-FTJBHMTQSA-N 461.606 4.298 0 50 JIAA Cc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O)CC3 11840853 QWNKQYWEHDRNGN-PMERELPUSA-N 492.579 4.043 0 50 JIAA Cc1ccc(CNc2cc(C(=O)NCCn3ccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)s1 14540212 XWBAXDOIUMWDKD-UHFFFAOYSA-N 495.630 4.096 0 50 JIAA CC(C)c1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)[nH]n1 14741832 HCMANCQWTIMETA-UHFFFAOYSA-N 491.611 4.185 0 50 JIAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 15000779 WAMYVVQMUMJDEZ-UHFFFAOYSA-N 480.572 4.371 0 50 JIAA CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146486516 RDONXGFGWSSFMY-UHFFFAOYSA-N 459.474 4.366 0 50 JIAA in-vitro C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 239164895 NCHVITJWMLTAOS-ZVGUJKQYSA-N 471.340 4.431 0 50 JIAA CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253531295 LVVRSDDTONALDH-SOTNJKROSA-N 474.642 4.298 0 50 JIAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCC(OC)OC)cc1 1857526392 DOSVQHZJHKUNLB-UHFFFAOYSA-N 465.502 4.109 0 50 JIAA O=C(NCC1(c2ccc3c(c2)OCO3)CC1)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 1875252343 GGBMSVUFRHOKTP-INIZCTEOSA-N 467.875 4.299 0 50 JIAA CC(=O)N[C@@H](CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 2325877239 MYSRJMXUWKYMTJ-SFHVURJKSA-N 456.848 4.040 0 50 JIAA COc1cc(Br)c(CCNC(=O)NC[C@H](O)c2ccc(-c3ccccc3)cc2)cc1O 2325879405 UIYJMJAGBAEAFT-QFIPXVFZSA-N 485.378 4.406 0 50 JIAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 836737 GHWDJAQDTMHZIX-QGZVFWFLSA-N 474.797 4.194 0 50 JIAA COc1ccc(CCNC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1OC 1121614 PDEJIAZLHBEWMM-UHFFFAOYSA-N 475.412 4.240 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1141357 NAZQQVKYQUCLJQ-UHFFFAOYSA-N 452.532 4.249 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)N[C@@H](c3ccncc3)c3ccc(C)cc3)CCC(=O)N2)ccc1F 11791373 RMWTZWGDKHSFPH-VSGBNLITSA-N 475.564 4.415 0 50 JIAA CCOC(=O)N1CCC(NC(=O)c2ccc(-n3cc(NC(=O)c4ccc(C)cc4C)cn3)cc2)CC1 11871539 FKSYPJZVCWUYPZ-UHFFFAOYSA-N 489.576 4.092 0 50 JIAA COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2 11996289 NUMMHHGAEZROGR-HXUWFJFHSA-N 497.642 4.434 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)CCCN3CCCCC3)c21 12191611 RRFHMASDVVXVGY-UHFFFAOYSA-N 483.657 4.150 0 50 JIAA CCn1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c(C)n1 12245408 OZOUMGBQKOHYNM-HHHXNRCGSA-N 466.649 4.348 0 50 JIAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCN(C2CCCC2)CC1 12279844 JNLIXLGSXAKUAV-UHFFFAOYSA-N 482.632 4.396 0 50 JIAA Cn1cc(CN[C@@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)cn1 14959855 LXHUQRSPMPSWPT-QGZVFWFLSA-N 461.616 4.102 0 50 JIAA COCc1c(C(=O)NCc2ccccc2OC)cnn1-c1nccc(-c2cc(C)sc2C)n1 14992316 MXZNEOUUMALJBS-UHFFFAOYSA-N 463.563 4.093 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC3Cc4ccccc4C3)c21 15004576 SSHWUJCIAWTZMK-UHFFFAOYSA-N 460.578 4.099 0 50 JIAA CS(=O)(=O)Nc1cc(CNCc2ccc3ncccc3c2)cc(C(=O)Nc2ccccc2)c1 19229197 VXGASGAIZALPEP-UHFFFAOYSA-N 460.559 4.148 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3csc4c3CC[C@H](C)C4)n2C)nc1C 20168268 DORPIXCSRRAOMJ-NSHDSACASA-N 491.664 4.341 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(c3ccccc3)C[C@H]2C)CC(=O)N(Cc2ccccc2)C1=O 104292502 AEHXFXSCNBIOEJ-WBBHLRKXSA-N 495.623 4.319 0 50 JIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(F)cc5C)CC4)c3CO2)cc1 169758796 LFDJGZJALHSLCX-XMMPIXPASA-N 492.551 4.102 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 239309446 HPTXZUSZCXNTSK-YDZCXWJASA-N 490.600 4.194 0 50 JIAA Cc1nc2ccccc2nc1COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 742595400 BTNRVTHXIQDQAQ-GDLZYMKVSA-N 492.535 4.161 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Br)o2)sc2c1CCCC2 676402 QQKKZQRYIBAASH-UHFFFAOYSA-N 457.371 4.286 0 50 JIAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1O 1115685 VSCJFNFMZIGCND-XMMPIXPASA-N 466.331 4.205 0 50 JIAA Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)c4ccc(C)c(C)c4)cc3F)CC2)cc1 1146796 MCCHEZYYSANISA-UHFFFAOYSA-N 466.578 4.493 0 50 JIAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)O3)n1 11978940 CHLJNCZGOPOFTL-XMMPIXPASA-N 485.563 4.495 0 50 JIAA Cc1nonc1CN(C)C1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 14977196 XBUJVQKNTMHBCA-UHFFFAOYSA-N 453.974 4.313 0 50 JIAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2OC)cc1 15746695 MPLHOSZXOXKLRF-CJLVFECKSA-N 462.477 4.421 0 50 JIAA CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3csc(CC)c3)n2C(C)C)n1 20191888 TUPPHVOBZFPBPM-UHFFFAOYSA-N 479.653 4.443 0 50 JIAA COc1ccc(-c2noc([C@H](NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)C(C)C)n2)cc1 227156486 MUXGVTXBIJYWMI-JOCHJYFZSA-N 476.489 4.299 0 50 JIAA CC(C)c1c(C(=O)N2CCC([C@@H](C)N3CCOCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 821758558 JOATZQWLCOFJEO-LJQANCHMSA-N 494.665 4.087 0 50 JIAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)OCC(F)(F)F)cc3)cc2)C1 1875313481 RURZDLBAFVMIHA-OAHLLOKOSA-N 499.511 4.470 0 50 JIAA O=C(NC[C@H]1CCCN(C(=O)NC[C@H]2CCCN2c2ccccc2)C1)Nc1cccc(F)c1 1875342221 FKLPNILEZMPRMV-AUSIDOKSSA-N 453.562 4.038 0 50 JIAA COc1cccc(Cn2[nH]c(C)c3c(=NC(=O)c4ccc(NC(=O)Nc5ccccc5)cc4)[nH]nc2-3)c1 1875352097 TUKOZHJFEOOBCA-UHFFFAOYSA-N 495.543 4.395 0 50 JIAA COc1ccc(-c2nc(C(=O)NS(=O)(=O)c3cc(Cl)c(Br)s3)cs2)cc1 2325876266 OVDSWSWZLCBKPF-UHFFFAOYSA-N 493.813 4.415 0 50 JIAA CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)c1ccc(Br)cc1 687437 OTACGPZUULFSAZ-UHFFFAOYSA-N 473.396 4.274 0 50 JIAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 829953 QWHQYFSNPSKVGS-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 1149448 WUPQGFSZYSVQEQ-UHFFFAOYSA-N 452.532 4.000 0 50 JIAA O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 2178359 MIPFLBLEKUHDJG-UHFFFAOYSA-N 460.958 4.029 0 50 JIAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860593 YFLUHOZPQQLYNS-DEOSSOPVSA-N 483.476 4.362 0 50 JIAA CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1OC 2867046 WBQUDHFVLGMINM-UHFFFAOYSA-N 493.511 4.237 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(C)cc2)c2ccccc2)cc1 2988500 WGMJCBLMQARVCC-UHFFFAOYSA-N 484.643 4.498 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 2990866 XSFYNNJEADDNMX-UHFFFAOYSA-N 495.022 4.187 0 50 JIAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1 8589915 LKMPVSRBWBYJOD-NRFANRHFSA-N 497.349 4.111 0 50 JIAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 11783638 HFBHKGFJTWIUGO-NDEPHWFRSA-N 494.611 4.196 0 50 JIAA CCCN(CC1CC1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12 11786091 YBNKQHSCAONHRT-UHFFFAOYSA-N 452.530 4.071 0 50 JIAA COc1cc(Br)cc2cc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)c(=O)oc12 12401882 BEMDDOOHBKGAGS-CYBMUJFWSA-N 468.307 4.241 0 50 JIAA CCc1nc2cc(N)cc(C(=O)N3CCC[C@H](COc4ccc(C)cc4)C3)c2n1CCCOC 14989649 XGLIZLGKVSKMEV-FQEVSTJZSA-N 464.610 4.457 0 50 JIAA Cc1ccc(CSCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 15835748 YZSLNCSQXXOTRO-UHFFFAOYSA-N 472.607 4.379 0 50 JIAA CC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2cc(Cl)c(O)c(Br)c2)NC(=O)N1 16448320 KVULVPAZYKIWID-MRXNPFEDSA-N 450.720 4.383 0 50 JIAA CSc1ccc(-c2ccc(C(=O)NCc3cn4ccccc4n3)c(N3CCC(O)CC3)n2)cc1 20568536 NUIMBYFQMCNXMV-UHFFFAOYSA-N 473.602 4.009 0 50 JIAA Cc1ccsc1C(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@@H]1CCCO1 20860704 CSHPOQUREKBORG-SFHVURJKSA-N 453.564 4.221 0 50 JIAA COCc1nn2c(nnc3c(=O)n(CCc4cccs4)ccc32)c1-c1ccc(Cl)cc1 40396225 OCXFYLWRNYXTQY-UHFFFAOYSA-N 451.939 4.210 0 50 JIAA CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@H](Cc4ccccc4)C[C@H]32)C1=O 248039824 OATGMABRWHPTOA-UTKZUKDTSA-N 485.506 4.126 0 50 JIAA COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253401910 FXQBKQQYVWCKRF-NRFANRHFSA-N 482.540 4.225 0 50 JIAA biogenic Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCC[C@H]([C@@H]2C[C@H](N)CCO2)C1 1775988833 LNHQCLROOMUEEJ-JKSBSHDWSA-N 465.425 4.083 0 50 JIAA Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)C(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21 1875352662 OSZWMAJQDRRQHG-BUUDZMLXSA-N 468.532 4.471 0 50 JIAA COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1 956045 CXEVCISNQZLPBJ-STZFKDTASA-N 483.578 4.289 0 50 JIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@H]5C4)c(Cl)c3n2)cc1 2755804 CFEGBTRWZQSXOQ-HNNXBMFYSA-N 463.891 4.297 0 50 JIAA Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C 8608238 JMSDUDVDZCXGGE-UHFFFAOYSA-N 473.517 4.213 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cc(C)cc(C)c2)cc1OC 8989990 LISCGEKGLHAUQD-FQEVSTJZSA-N 482.602 4.393 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N[C@H](C)c3cn(C)nc3C)cc(NC(C)=O)c21 11790129 AYRPDTXBNUAFPP-CQSZACIVSA-N 462.529 4.354 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(Cc2ccccn2)cc(C(=O)N2CCc3ccccc3C2)c1=O 11790933 CFRBMRMMPIJKIZ-UHFFFAOYSA-N 498.627 4.333 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccc3nc(C)c(C)nc3c2)cc(NC(=O)Cc2ccsc2)c1 11973076 CCAOQZIKOKOOOG-UHFFFAOYSA-N 488.569 4.206 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCCc3nc(-c4ccccc4)cs3)CCC(=O)N2)c(F)c1 12204573 PQKFWAASNVIINS-AREMUKBSSA-N 481.593 4.288 0 50 JIAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)C1 14972431 JDCPEAFVIAPQEG-OAQYLSRUSA-N 490.604 4.403 0 50 JIAA O=C1C[C@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(F)c1 15307054 IXLIHQAFPPBBBA-VWLOTQADSA-N 458.533 4.106 0 50 JIAA COc1ccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1 33369280 UMTJSVFQWCDZCB-DEOSSOPVSA-N 485.492 4.336 0 50 JIAA in-vitro O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1cccc(Br)c1 137337987 JVVAFQXYEQIXAM-PCCBWWKXSA-N 465.303 4.206 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-c3ccc(F)cc3)c2)CN1Cc1ccccc1OC 299762807 BFYIDXAFBLCADS-RPWUZVMVSA-N 462.521 4.047 0 50 JIAA COc1ccccc1CCNC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 299767168 GSYPBLWVOCRIJC-UHFFFAOYSA-N 465.619 4.297 0 50 JIAA Cc1cc(C)n(Cc2cccc(C(=O)Nc3nc4ccccc4n3CCCn3ccnc3)c2)n1 485290771 VOKJRVXFOSVGKN-UHFFFAOYSA-N 453.550 4.437 0 50 JIAA O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 491310977 GQGXXHMDRFZHJW-BNBLFDFMSA-N 492.575 4.489 0 50 JIAA Cc1cc(C)cc(-c2nc3ccccn3c2NC(=O)CN2C(=O)C(=O)N([C@@H](C)c3ccccc3)C2=O)c1 1875322343 PXNIDKMRDBRWOA-IBGZPJMESA-N 495.539 4.109 0 50 JIAA COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Br)c(C(C)C)c2)Cc2ccccc21 2325819019 MTURSJSEBDPNKE-SFHVURJKSA-N 452.370 4.034 0 50 JIAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Br)c1OCc1ccccc1 683689 UMXKUXLDHNCZTP-IBGZPJMESA-N 491.407 4.393 0 50 JIAA O=C(NCc1ccc(-n2cccn2)cc1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 1009158 RSOFCQMUMSSBBA-IEBWSBKVSA-N 456.428 4.252 0 50 JIAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 1143520 KPZOXUWWZAVLIR-UHFFFAOYSA-N 497.798 4.203 0 50 JIAA O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccnn1COc1ccc(Cl)cc1 2800555 NWMGGCGKLDASCI-UHFFFAOYSA-N 467.879 4.486 0 50 JIAA COc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2cccn2)o1 3618986 WYWRBKWIHGHNIG-NMWGTECJSA-N 470.529 4.129 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 8450444 NWQSVSPQLOOLQN-UHFFFAOYSA-N 476.042 4.012 0 50 JIAA CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3ccc(C)nc32)cc1 8619134 QLUUDXGWRSGROX-UHFFFAOYSA-N 497.551 4.314 0 50 JIAA CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CCSC)NC(=O)c1ccc(OC)cc1 9261725 DGYGJQNKMPWROM-FQEVSTJZSA-N 499.662 4.262 0 50 JIAA CCN(Cc1ccccc1)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11912464 KLYNUVRMWIRPCZ-NDEPHWFRSA-N 455.558 4.026 0 50 JIAA CC[C@H](COC)Nc1ncnc2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c12 12004655 SMGZGAMGCUWFIL-LJQANCHMSA-N 467.639 4.231 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C/C=C/c3ccc(OC)cc3)CC2)[C@H]1OCCOC 12278921 WWYNUPLRXGXNOZ-CZOWNVBASA-N 478.633 4.355 0 50 JIAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1cccc(F)c1)C2)c1ccccc1 14881843 GQSVLQAUHQVMEF-RTHIIRHPSA-N 473.548 4.131 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)CCO3)C1 14882808 WKEGTOOXNMNABS-DEOSSOPVSA-N 495.664 4.179 0 50 JIAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2)C3)o1 15000509 BRWGOKFJHTUBQH-UHFFFAOYSA-N 487.478 4.277 0 50 JIAA O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(Br)cc2)NC(S)=N[C@@]1(O)C(F)(F)F 169294122 FOHCEMWNWDBGGA-ZOWXZIJZSA-N 465.316 4.191 0 50 JIAA C[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1C(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 1875343132 DCTAJCDHYZZLMQ-CQSZACIVSA-N 495.001 4.087 0 50 JIAA NC(=O)c1c(C2CCCCC2)csc1NC(=O)CS(=O)(=O)Cc1cccc(Br)c1 2325690594 LAGZHRFBGVGCCB-UHFFFAOYSA-N 499.452 4.211 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 678233 XXZDAWRBWIVEIR-UHFFFAOYSA-N 494.389 4.429 0 50 JIAA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(Br)cc1 1120503 UBSMTPSIXDOGJN-UHFFFAOYSA-N 474.326 4.344 0 50 JIAA COC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 1128022 DCDJNOCLOALGIR-LICLKQGHSA-N 492.347 4.246 0 50 JIAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Br)cc1 1218221 FBPKQNSCINKJNZ-QGZVFWFLSA-N 450.720 4.378 0 50 JIAA O=C(Nc1ccc(I)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1227634 ZJGCFDMVIFSGFF-UHFFFAOYSA-N 468.250 4.344 0 50 JIAA Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 2857673 JMOQKAQQBUTWJH-UHFFFAOYSA-N 478.643 4.454 0 50 JIAA CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)[C@@H](C(=O)OC)CC3)cc(OCC)c1OCC 4290613 JRCXPSBCKJFPTK-AWEZNQCLSA-N 491.562 4.186 0 50 JIAA COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1OC 10059463 UQCFCPXXWYWVEO-CYBMUJFWSA-N 473.378 4.050 0 50 JIAA COc1ccccc1-n1cc(CNC(=O)CC[C@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)cn1 12042012 AUXPTADMGBFXPD-GDLZYMKVSA-N 482.584 4.322 0 50 JIAA COCC(=O)Nc1cnn(-c2cccc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)c2)c1 12150537 UGEDEQGJUMLAKX-SANMLTNESA-N 471.561 4.334 0 50 JIAA COc1ccc(CNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 14185927 PWDMUACAGBEYMA-UHFFFAOYSA-N 472.994 4.477 0 50 JIAA CC(C)n1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)cn1 14535832 YHBDMFBGQNERHI-UHFFFAOYSA-N 491.611 4.116 0 50 JIAA C[C@@H](Cn1ccc2ccccc21)NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1 14997788 CZQXAQKUEJYSKH-FQEVSTJZSA-N 454.578 4.331 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCCc3nc(-c4ccccc4)cs3)CCC(=O)N2)cc1 15001930 BQZIHJUYYWBOGL-AREMUKBSSA-N 463.603 4.149 0 50 JIAA CCc1nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3ccc(F)cc3)c2n1Cc1cccnc1 15007472 XYARTNZVFKHASP-UHFFFAOYSA-N 459.525 4.412 0 50 JIAA COc1ccc(-c2cnc3nc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)nn3c2N)cc1 20218492 IDOJUOXQJOPDFP-UHFFFAOYSA-N 491.599 4.294 0 50 JIAA Cc1cccc(-c2nnc(-c3ccc(C(=O)NCc4cccc(OCCN5CCOCC5)c4)cc3)o2)c1 109174270 BWVCMXIGALBBEN-UHFFFAOYSA-N 498.583 4.353 0 50 JIAA O=C(Nc1ccc2c(c1)CCC2)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169759049 PWUPQYUUCOXXIQ-RUZDIDTESA-N 488.563 4.273 0 50 JIAA O=C(COc1ccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1)c1ccc(Cl)cc1Cl 239235460 WAKABEMOIVMCDC-GYVIIAGBSA-N 460.313 4.391 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1ccc2ccccc2n1 299772169 ZKUPRTXUSCJEGI-QHCPKHFHSA-N 456.502 4.246 0 50 JIAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 1775975113 DVDFYQCDHMNDAN-AWEZNQCLSA-N 499.770 4.180 0 50 JIAA CC[C@H](O)CCc1cn([C@@H]2CC[C@H](C(=O)N[C@H](CC)c3ccc(Br)cc3)C2)nn1 2325822429 XEYSZXNADHFQPT-NASSWSRMSA-N 463.420 4.353 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1Br 1118936 MMVKLCZKEFGVOI-UHFFFAOYSA-N 450.358 4.179 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2Br)cc1 1118996 QZVQHCUMQNQLHI-UHFFFAOYSA-N 471.442 4.352 0 50 JIAA Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 2815723 QCBVSVYLTXVVGA-UHFFFAOYSA-N 479.426 4.257 0 50 JIAA c1ccc2[nH]c(SCCOCCOCCOCCSc3nc4ccccc4[nH]3)nc2c1 5349907 YBLJQKZKHCBZAI-UHFFFAOYSA-N 458.609 4.373 0 50 JIAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccccc2I)[C@@H](C)C(=O)O)c1 8424414 LFPVHUVWHHMJHL-GDBMZVCRSA-N 451.304 4.426 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSC1CCCCC1 8829934 DTKYAZNJYRKLRF-UHFFFAOYSA-N 450.601 4.203 0 50 JIAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccccc5Cl)cnc4c23)CO1 9076087 SRCREIIMSVTJJO-UHFFFAOYSA-N 482.993 4.337 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1CC1CCCC1 12038641 LAFTWQDNEIUAGC-UHFFFAOYSA-N 472.029 4.152 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)NCCc3nc(-c4ccccc4)cs3)CCC(=O)N2)ccc1F 14883177 IXXVSWKPTXHYKT-AREMUKBSSA-N 481.593 4.288 0 50 JIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(F)c1)C3 14984972 RPQGJMXNNPSOGO-FQEVSTJZSA-N 463.578 4.496 0 50 JIAA O=C(CN1CCOCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2 19901215 LSASFPWOFSDOFC-UHFFFAOYSA-N 492.439 4.303 0 50 JIAA COCC(=O)Nc1cc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)c2c(c1)ncn2CCc1ccccc1 104521610 PLNVJXKUOATOOL-PQNGQFLHSA-N 484.600 4.196 0 50 JIAA CCOc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758744 CLRXXXSFSBGVTN-DEOSSOPVSA-N 474.561 4.044 0 50 JIAA N=C1Nc2nc3cc4c(cc3n2[C@@H](c2csc(COc3ccc(Cl)cc3)n2)N1)OCCCO4 498126165 SBXPFTDCGQVBPK-FQEVSTJZSA-N 482.953 4.383 0 50 JIAA O=C1CCC(c2nc(-c3ccc(-n4cnc5ccccc54)nc3)no2)=NN1Cc1ccc(F)cc1 904488896 UJZGFFOEELSLAD-UHFFFAOYSA-N 467.464 4.136 0 50 JIAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C1(c2c(F)cccc2F)CCC1 1875288049 LXYLOJSHEVEPIE-MRXNPFEDSA-N 474.515 4.495 0 50 JIAA CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288326 XCEGFIBDTBVFOT-NBGIEHNGSA-N 493.571 4.059 0 50 JIAA CNC(=O)CN(C[C@]1(C)CCCN1Cc1ccccc1)C(=O)c1cnc(OCC(C)C)c(Cl)c1 1875388258 SVUSMGBTVLMQET-SANMLTNESA-N 487.044 4.013 0 50 JIAA C[C@H]1CN(CC2=Nc3cccc(F)c3S(=O)(=O)N2)c2ccccc2N1Cc1ccccc1 2325841350 QBGNUWCBPCHHIH-KRWDZBQOSA-N 450.539 4.063 0 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CCC[C@@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12150495 KWYJANOWDKSMFL-DHLKQENFSA-N 494.602 4.492 0 50 JIAA O=C(c1cccnc1)N1CCC[C@@H](COc2ccc(CN3CCN(c4ccccc4)CC3)cc2)C1 12246941 SPKHLDUUJDTJHP-RUZDIDTESA-N 470.617 4.335 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1 12247254 YZHIOYMIDLXYFK-UHFFFAOYSA-N 483.656 4.322 0 50 JIAA CN(Cc1nc2ccccc2s1)[C@@H]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 14531700 USGGHTNCGHBVNU-HXUWFJFHSA-N 471.630 4.218 0 50 JIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccco3)cc12 14750537 WOKGKISGLAXKSJ-YJBOKZPZSA-N 454.527 4.192 0 50 JIAA COc1cccc(CCNc2ncnc3sc(C(=O)N(C)[C@H](C)c4ccon4)c(C)c23)c1 14977612 IKZLSPYHVQEAPB-OAHLLOKOSA-N 451.552 4.484 0 50 JIAA CC(=O)Nc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1 55225675 RSFLGCNHJMUYOX-UHFFFAOYSA-N 486.616 4.478 0 50 JIAA CCOc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169758826 RVOLZOZMIWHXCK-DEOSSOPVSA-N 492.551 4.183 0 50 JIAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](c2cccs2)C1 225499575 FYCZTEYIYZQYFO-LJQANCHMSA-N 496.035 4.313 0 50 JIAA COc1ccccc1-c1nc(COC(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)cs1 726203133 UTHVBEMTYZCTBN-KRWDZBQOSA-N 476.558 4.291 0 50 JIAA Cc1ccc(C(=O)OCCCn2c(C)nc3ccccc32)cc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 1875256395 PFSPVMOFDALONT-NHCUHLMSSA-N 457.530 4.356 0 50 JIAA COc1cc2ncn(CCCC(=O)Nc3ccc(Oc4ccncc4)c(C)c3)c(=O)c2cc1OC 2325839679 AYSUZBDKLXNEOF-UHFFFAOYSA-N 474.517 4.328 0 50 JIAA Cc1ccc(-c2csc3nc(SCC(=O)NC[C@@H]4CCCO4)n(-c4ccccc4)c(=O)c23)o1 1098157 PIYUUUGIXWLZHM-KRWDZBQOSA-N 481.599 4.403 0 50 JIAA COc1ccc(Cl)cc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2C1=O 1114049 SQSXFRVUZOHDNG-UHFFFAOYSA-N 467.836 4.328 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2C)cc1 1200698 CCPZNFRLAKCRDE-UHFFFAOYSA-N 452.576 4.184 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCCC2)cc1 8603398 LJDMEBGCPQFSCG-QFIPXVFZSA-N 451.523 4.203 0 50 JIAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1OC 11968962 QAOZXDROFKVINC-IEJURRBGSA-N 463.509 4.050 0 50 JIAA COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)Nc1cccc(Cl)c1 12407407 HZNPGMWSBVSESB-DFQSSKMNSA-N 470.957 4.021 0 50 JIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14542087 YGROIVYOOBGSMX-UHFFFAOYSA-N 460.603 4.082 0 50 JIAA O=C(Nc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(C(=O)N2CCCC2)c1)c1ccccn1 55282064 BWRIYYFAJREKCG-UHFFFAOYSA-N 497.643 4.324 0 50 JIAA O=C1C[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1 100081732 GKTCYEJNSFMAGC-HXUWFJFHSA-N 480.879 4.182 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 226891080 XNAWUXHNKFQZPE-BHDDXSALSA-N 450.878 4.105 0 50 JIAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c2)C1 241124321 JHIMBLMIOZTAPS-PNCHPQGNSA-N 466.607 4.207 0 50 JIAA CC(=O)N1CCCN(c2nc(CN(Cc3ccccc3)CC3CC3)nc3c(C)cccc23)CC1 299778630 KFHKKSHKJIHVNJ-UHFFFAOYSA-N 457.622 4.409 0 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CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)nc2s1 8607154 OMQJMRJVGZNLHS-UHFFFAOYSA-N 454.552 4.150 0 50 JIAA CCc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)CC2)cc1 8618985 VFZYASUJPYBXST-OSFYOIPJSA-N 497.661 4.270 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCCC[C@@H]2c2cccnc2)c1 11910875 XKLQWURRSWRJBL-XMMPIXPASA-N 458.562 4.122 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 12283214 KVRICVKJRWOPRB-AREMUKBSSA-N 497.599 4.311 0 50 JIAA Cc1ccc(CNc2cc(C(=O)Nc3ccc4cn[nH]c4c3)cc(S(=O)(=O)N(C)C)c2)s1 14536451 NFZQKAHEFDOYEA-UHFFFAOYSA-N 469.592 4.048 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(C/C=C/c1ccc(OC)cc1)CC2 14539036 LYVQAWOURHWFAE-UXBLZVDNSA-N 477.605 4.044 0 50 JIAA O=C(c1nn(CCCc2ccccc2)c2c1CN(Cc1cc3ccccc3[nH]1)CC2)N1CCC(O)CC1 14750417 OPKLMSOSISGKSG-UHFFFAOYSA-N 497.643 4.152 0 50 JIAA CCN1CCCC[C@@H]1C(=O)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14881942 TXNCGHOEMBUXCM-MUUNZHRXSA-N 491.676 4.463 0 50 JIAA CCOC(=O)[C@H]1CCCN(C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)C1 14972435 JDCPEAFVIAPQEG-NRFANRHFSA-N 490.604 4.403 0 50 JIAA O[C@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccc2F)CC1 19831893 AQVITTJIMMHPSF-FQEVSTJZSA-N 459.359 4.303 0 50 JIAA C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19891961 MYFCGVKVRGQRNB-FNZWTVRRSA-N 499.567 4.254 0 50 JIAA CC[C@H](C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 22751115 MUXHSGCCCVGNQG-NSOVKSMOSA-N 492.708 4.004 0 50 JIAA Cc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccc(Cl)cc3)C2)c1 32541506 GZJWNKOCBQKJGS-UIOOFZCWSA-N 463.025 4.401 0 50 JIAA C[C@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 55073227 SXMQDXAODMVZRB-AIYGHVSQSA-N 464.009 4.456 0 50 JIAA CC(C)[C@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2[nH]1 218468436 KSFPVYPKXUIIFG-FQEVSTJZSA-N 460.987 4.273 0 50 JIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239235930 WZQVHIKDPLXDME-KGURPWLMSA-N 462.549 4.443 0 50 JIAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N=c3nc(-c4ccccc4Cl)[nH]n3C)c12 1776004152 HNKKIUXJFYDTOF-UHFFFAOYSA-N 457.925 4.067 0 50 JIAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 675000 CBZPZGBPJSZAAA-UHFFFAOYSA-N 481.412 4.340 0 50 JIAA COC(=O)c1c(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCC2 822206 ZXIIQDQEGWWBGP-GOSISDBHSA-N 461.798 4.491 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 916190 JVWGCAWYTNPVGT-UHFFFAOYSA-N 495.582 4.400 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc3c(C)c(C)c(=O)oc3c2C)sc2c1CCCC2 1123045 MTSCDNGYLQEZBW-UHFFFAOYSA-N 455.532 4.463 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c1 1170425 SWTSRCBNMPGBPA-KRWDZBQOSA-N 476.813 4.425 0 50 JIAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2867137 CMRZKMUNIHVHMN-CYBMUJFWSA-N 493.511 4.064 0 50 JIAA CCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1 3269552 IEKGWGCZFCXNMG-UHFFFAOYSA-N 459.531 4.321 0 50 JIAA COC(=O)c1cc(CNC(=O)CC2CCCC2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11785301 ORLFIJYTFPHZHC-UHFFFAOYSA-N 464.971 4.124 0 50 JIAA COCc1c(C(=O)NCc2ccc(OC)c(OC)c2)cnn1-c1nccc(-c2cc(C)sc2C)n1 11787147 KTGUUABSCBCAPR-UHFFFAOYSA-N 493.589 4.101 0 50 JIAA CCCc1cc(CN(C)C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)n[nH]1 11912240 AGSIUWVMJOHWSU-GDLZYMKVSA-N 484.600 4.237 0 50 JIAA Cc1nc(N2CCC(C(=O)N3CCC(O)(c4cccnc4)CC3)CC2)nc2ccc(C(C)C)cc12 11965252 RJLKALLGKBEOPW-UHFFFAOYSA-N 473.621 4.183 0 50 JIAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)NCCc3cccc(Cl)c3)c2n1Cc1ccccc1 12055375 KIQSIQCNJCRJKZ-UHFFFAOYSA-N 497.020 4.390 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N(C)C3CCN(C)CC3)c2C(C)C)nc1-c1ccc(F)cc1 12281635 GLPGMAYJTUECIU-UHFFFAOYSA-N 450.562 4.066 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(NCCCc3ccccc3)cnc2n1C[C@@H]1CCCO1 14539909 JQVXNELMDMUIHM-FQEVSTJZSA-N 450.539 4.005 0 50 JIAA Cn1nc(C(=O)NCc2cccs2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14742491 XMTGDZCDRWZLMG-KRWDZBQOSA-N 463.632 4.182 0 50 JIAA CSc1nc(C(=O)N2CCc3c(cc(-c4ccc(OC(F)(F)F)cc4)c(=O)n3C)C2)cs1 14745703 UXHZQHBJPPDCKD-UHFFFAOYSA-N 481.521 4.328 0 50 JIAA COC(=O)c1ccc(N2C(=O)C[C@H](N(Cc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 15684479 NRHMZEMNSZHBPH-QFIPXVFZSA-N 473.554 4.004 0 50 JIAA CCOc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169758825 RVOLZOZMIWHXCK-XMMPIXPASA-N 492.551 4.183 0 50 JIAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1CCCOC 245343003 BIJJDOPQNDJKIG-SKPFHBQLSA-N 490.025 4.370 0 50 JIAA O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(Br)cc1 245380761 KTYGOTSDLJBQBF-AEZRXPCCSA-N 478.342 4.268 0 50 JIAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 1318155528 SCJPSXGUZDIVGI-XXBNENTESA-N 465.981 4.167 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](CC(C)C)c3nnc4ccccn34)CCCCC2)o1 1857526916 NRQJXPFGBXIVAK-GOSISDBHSA-N 452.555 4.192 0 50 JIAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 1875287929 GWLFZGDZECDCFO-GHFYHJRKSA-N 460.557 4.403 0 50 JIAA COC(=O)[C@H](Cc1ccc(O)c(OC)c1)NC(=O)c1sc(-c2cccc(Cl)c2)nc1C 2325826839 OAXIQENZZHALRS-INIZCTEOSA-N 460.939 4.000 0 50 JIAA CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)NS(=O)(=O)c1ccc(Br)cc1Cl 2325853413 OUDVLOMOEVBSTB-LNSITVRQSA-N 452.798 4.281 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 653096 GTKYVQHFJFDUJW-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 656028 ZUESQUYDMKKGHU-UHFFFAOYSA-N 459.527 4.287 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 677223 SNRUJESTWXIWBR-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1206043 XPLHHLOWERJXOR-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2Cl)C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 6150047 LXBMIZXZKVACPK-VIRAGPHVSA-N 463.361 4.409 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2)cc1 9763472 UUXUADVLCWGTBB-UHFFFAOYSA-N 478.614 4.372 0 50 JIAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccco1 11912574 PGDOROCXLMMHNN-HNNXBMFYSA-N 452.458 4.080 0 50 JIAA Cc1ncsc1CCC(=O)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 12078109 SPVCNUWVNNWHTG-UHFFFAOYSA-N 494.636 4.267 0 50 JIAA Cc1ncc(Cc2ccccc2)c(C2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)n1 12123611 VYUWVZWIEKDDHS-YIXXDRMTSA-N 481.662 4.280 0 50 JIAA COc1ccc(CC(=O)Nc2ccc(N3CCC(N[C@H](C)Cc4cccnc4)CC3)cc2)cc1 12246853 WSSKPNIYHJFXTF-OAQYLSRUSA-N 458.606 4.461 0 50 JIAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(Oc3ccccc3)c1)c(=O)n2-c1ccccc1 12445601 HTSXKPRVMFKBTJ-UHFFFAOYSA-N 493.519 4.483 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(SC)cc3)C2)cc1 14968848 LRASMDAYKIBTGP-RPBOFIJWSA-N 485.719 4.316 0 50 JIAA Cc1nn(C)cc1CN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 15006351 JDLGNGWYGINSFB-GOSISDBHSA-N 487.551 4.214 0 50 JIAA O=C1C[C@@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(F)c1 100153578 IXLIHQAFPPBBBA-RUZDIDTESA-N 458.533 4.106 0 50 JIAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OS(=O)(=O)c3cc(Cl)ccc3Cl)cc1)[C@H]1C=C[C@H]2C1 101226676 GMQDYIHOAXBONP-KFMSBCHRSA-N 464.326 4.073 0 50 JIAA CC(C)[C@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2n1C 218129011 UGHNENWJWAADSI-NRFANRHFSA-N 475.014 4.284 0 50 JIAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CC(C)C)CCCNC2=O 1704316378 NWIOCGLDBYRDCD-UHFFFAOYSA-N 499.583 4.031 0 50 JIAA COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775972097 VMVSHUXZQBBAKD-JOCHJYFZSA-N 492.579 4.354 0 50 JIAA CN1C(=O)c2cccc3c(S(=O)(=O)N4C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C4)ccc1c23 1875308994 LYHWBBMSXWMNKN-QWRGUYRKSA-N 466.403 4.181 0 50 JIAA COc1ccc([C@H]2COCCN2C(=O)Nc2ccnn2Cc2ccccc2Br)cc1 1875339093 VXZWHWVZRSPAKQ-HXUWFJFHSA-N 471.355 4.308 0 50 JIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCCCCC1 656039 URCLIGUFCYDRDS-UHFFFAOYSA-N 451.386 4.047 0 50 JIAA COc1cccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)c1 824167 SWIUTQGZQBAVED-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA CC(=O)c1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCC(C)CC3)c2)c1 1136055 NUFNYFIWLFXQQV-UHFFFAOYSA-N 479.396 4.325 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 1150560 WZYXNQVXNPEUGH-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1 1460875 WNVXJFMQFHADDP-JLBUNGTFSA-N 476.367 4.014 0 50 JIAA COc1cc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(OC)cc1Cl 2880084 LBDADMYQEOCPIB-UHFFFAOYSA-N 452.813 4.049 0 50 JIAA COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2978582 WQYIAAVCJBQVIR-UHFFFAOYSA-N 466.603 4.175 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1cccs1 2996991 GPQLOQWXWPCPPV-PZHBDVNGSA-N 460.580 4.013 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 8435288 HHUUMOOWEDSZIQ-GMZRZAENSA-N 464.974 4.117 0 50 JIAA Cc1ccc2[nH]c(CSc3nnc(NC(=O)COc4ccccc4F)s3)cc(=O)c2c1 8598168 NKGGBGVWHMOOPQ-UHFFFAOYSA-N 456.524 4.137 0 50 JIAA COc1cccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 11790240 VXSREWYVSJGMSS-MHZLTWQESA-N 490.629 4.054 0 50 JIAA O=C(NCc1csc(Cc2ccccc2)n1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12156628 MRCBXHLPTIZXNT-UHFFFAOYSA-N 490.629 4.223 0 50 JIAA COc1ccc(S(=O)(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)cc1OC 12198443 RRTOFKGUZFGHMG-SFHVURJKSA-N 490.647 4.143 0 50 JIAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCC[C@H](OCc4ccccc4)C3)CCC(=O)N2)c1 12245687 MHMCTGAXLKEQLR-HOFKKMOUSA-N 468.569 4.014 0 50 JIAA COc1ccc(CNC(=O)c2cc(NCc3ccc(F)cc3)cc(S(=O)(=O)N3CCCC3)c2)cc1 14542454 FSQGVRBZGLYJRJ-UHFFFAOYSA-N 497.592 4.161 0 50 JIAA Cc1ccc(F)cc1CNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14878893 FCVHTEFEEHYEJT-QHCPKHFHSA-N 497.611 4.248 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)Cn2ccc3ccccc32)c2c(c1)nc(C1CCC1)n2C 14881487 STSGGZLWYVBVPW-QGZVFWFLSA-N 473.577 4.199 0 50 JIAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Br)c1 65365941 NAGNTKCIOYSUKM-UHFFFAOYSA-N 474.380 4.192 0 50 JIAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758676 BZBMWFCBDRSCMG-DEOSSOPVSA-N 462.594 4.014 0 50 JIAA O=C(c1cc2ncccn2n1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 299766892 GQZAFCNSIABPMU-QHCPKHFHSA-N 474.536 4.311 0 50 JIAA CCc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)cc1 303002934 YRDNUQBBSKDGMU-SANMLTNESA-N 468.553 4.301 0 50 JIAA CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)C2=O)cc1 409413643 DCHHAFMRACMMJM-PTLSCCGASA-N 490.648 4.047 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 916069768 ZFQXPSKMTXEVEE-UHFFFAOYSA-N 499.511 4.313 0 50 JIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](CS(C)(=O)=O)C3)c12 1875318116 MTIJRLQXLDQLNS-CQSZACIVSA-N 481.496 4.114 0 50 JIAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 1114911 FQOYWVFQMRDULC-UHFFFAOYSA-N 464.572 4.057 0 50 JIAA O=C(OCc1ccccc1)C1=[N+]([O-])O[C@H](C(=O)OCc2ccccc2)[C@@H]1c1c[nH]c2ccccc12 1234745 SHWDCEJAWMZCSA-NOZRDPDXSA-N 470.481 4.003 0 50 JIAA aggregator O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H](c2ccc(F)cc2)C1 11911172 YTIVDVSMAZNANJ-WINIVTDRSA-N 466.528 4.310 0 50 JIAA COc1ccc([C@@H](C)NC(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)cc1 11998824 YEYNGGLFHDTYSS-QGZVFWFLSA-N 451.567 4.135 0 50 JIAA COc1ccc(S(=O)(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)c(OC)c1 12326685 KAMMCNUAZAPSRM-UHFFFAOYSA-N 496.564 4.185 0 50 JIAA CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2CC(C)C 14531380 UANUVJANCUFPBR-UHFFFAOYSA-N 478.637 4.368 0 50 JIAA COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(C(=O)c1cn3ccccc3n1)C2 14533760 RRJYJGSNQHKVIT-UHFFFAOYSA-N 490.563 4.418 0 50 JIAA CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2c[nH]c3ccccc23)C1 14542482 HFXQICWWEULJBA-RBUKOAKNSA-N 450.558 4.156 0 50 JIAA C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)OCc1ccccc1 245225956 BJFJOFPCYFADAC-VZTVMPNDSA-N 472.537 4.213 0 50 JIAA COC(=O)C[C@@H](c1ccccc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263585185 GAUWFPKJEUJOAU-QYBDOPJKSA-N 463.486 4.024 0 50 JIAA biogenic COc1ccccc1Cn1cnc2cc(C(=O)N3CCn4c(Cc5cccc(F)c5)nnc4C3)ccc21 1875279535 UOWNWYQKCUNEPB-UHFFFAOYSA-N 496.546 4.071 0 50 JIAA O=C(CC[C@]12CCC(=O)N1c1ccccc1-c1nc(=O)c(-c3ccccc3)nn12)Nc1ccc(F)cc1 1875307246 LOJGAMXDYTWPCY-NDEPHWFRSA-N 495.514 4.324 0 50 JIAA COc1cccc(Oc2ccc(-c3nc([C@@H]4CC4(C)C)nn3-c3ccc(S(N)(=O)=O)cc3)nc2)c1 1875349084 MCTXWXSZLOQKKR-NRFANRHFSA-N 491.573 4.291 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1Cl 670229 PUDGCMOUBMWYSE-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA O=C(OCc1ccccc1)C1=[N+]([O-])O[C@H](C(=O)OCc2ccccc2)[C@H]1c1c[nH]c2ccccc12 1234743 SHWDCEJAWMZCSA-ZCYQVOJMSA-N 470.481 4.003 0 50 JIAA aggregator CCc1cc(C(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)n(C)n1 11910340 XSBHPZUOODOXPJ-UHFFFAOYSA-N 487.560 4.284 0 50 JIAA CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13746557 SOZZCVGSQGWITF-UHFFFAOYSA-N 466.401 4.111 0 50 JIAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 14992046 UOAXBTCBPBHDCA-PKTZIBPZSA-N 477.634 4.321 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2ccccc2F)C1 20136301 QCCWPLXIPLPLCW-LJQANCHMSA-N 481.568 4.460 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(F)cc1 239433550 XYZBWZHTRKBXFK-LXKXAPTBSA-N 478.570 4.253 0 50 JIAA O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CC=C(c2ccc(F)cc2)CC1 788316723 HVBZSGQWTLSIPP-UHFFFAOYSA-N 461.518 4.316 0 50 JIAA O=C(NC[C@@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F)c1cnc(OCc2ccccc2)cn1 1875330147 PTOQZLMFHGNMHG-HXUWFJFHSA-N 485.384 4.254 0 50 JIAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)NC[C@H](CO)Cc1ccc(Br)cc1 1875336284 BSTFFJCLHYLGKE-HXUWFJFHSA-N 471.399 4.283 0 50 JIAA CN(C)c1cc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)ccc1Cl 2325870699 KYOWAIXKTDXEFT-UHFFFAOYSA-N 481.155 4.470 0 50 JIAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 2148655 GUESBUKSRGKTOU-IGKIAQTJSA-N 469.516 4.201 0 50 JIAA biogenic O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(=S)NC[C@H]2CCCO2)CC1 2778755 XJGNDNFOGCBVCX-CYBMUJFWSA-N 458.436 4.019 0 50 JIAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC([C@H](O)c2cccs2)CC1 11814601 XVUCHDWVNKHGAM-BDYUSTAISA-N 498.620 4.189 0 50 JIAA CC(=O)c1ccccc1C(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 12155977 BZAYBCPTYMXNJH-NDEPHWFRSA-N 490.604 4.063 0 50 JIAA COc1ccc2c(C)nc(N3CCC(C(=O)NCc4ccc(OC(F)(F)F)cc4)CC3)nc2c1 14888400 UEYDCPIOXMGOKS-UHFFFAOYSA-N 474.483 4.378 0 50 JIAA CC[C@H]1CCCCN1Cc1ccc2c(NC(=O)c3cc(C)nn3C)c(C(=O)OC)sc2n1 14973428 XLKJGDBUBUBQMV-INIZCTEOSA-N 455.584 4.142 0 50 JIAA COC(=O)C[C@H](c1ccccc1OC)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263584883 BUDKKUIGCPGGPJ-CLYVBNDRSA-N 493.512 4.033 0 50 JIAA biogenic COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(-c2ccc(Br)s2)[nH]n1 409414918 ZAUQNIKOTBFTRQ-QAPCUYQASA-N 481.460 4.254 0 50 JIAA Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc12 918550612 JGLJPIANZGNVFV-UHFFFAOYSA-N 489.601 4.402 0 50 JIAA CCn1nc(C2CC2)cc1N=c1nc(C(=O)O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1772768757 DSICVZUZCUHARI-UHFFFAOYSA-N 487.520 4.349 0 50 JIAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(c4ncc5c(n4)CCCC5)C3)[C@@H]2CCCC(=O)N1 1857741556 YCOTWOQBJWORRW-RKHYJKSUSA-N 495.712 4.140 0 50 JIAA O=C(N[C@H]1CCc2c[nH]nc2C1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 1875325244 JXFQNAOOXUBIAE-NRFANRHFSA-N 466.520 4.296 0 50 JIAA O=c1c(C(F)(F)F)nc2ccccc2n1C/C=C/Cn1c(=O)c(C(F)(F)F)nc2ccccc21 2325731832 LZWIWTPZFQINBJ-AATRIKPKSA-N 480.368 4.400 0 50 JIAA O=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)c1ccccc1Br 991523 DIQTVBKQVJXRSH-UHFFFAOYSA-N 457.305 4.229 0 50 JIAA CCOc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 1110744 ZWFMBKHHOJMQDB-UHFFFAOYSA-N 451.759 4.450 0 50 JIAA O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OCc1cccc(C(=O)Oc2ccccc2)c1 1111191 RTBFEPXZTGOUCH-UHFFFAOYSA-N 494.297 4.008 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1)Nc1ccc(F)c(Cl)c1 2733749 OVYZQFWMUBCIPK-UHFFFAOYSA-N 492.363 4.470 0 50 JIAA CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2873883 BLIXMNDPTFUTLY-UHFFFAOYSA-N 464.996 4.421 0 50 JIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC2(CC[C@@H](CNC(=O)c3ccccc3F)O2)CC1 11880291 BIMPLPNDNVGRGI-PXNSSMCTSA-N 474.960 4.217 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3csc(C)n3)CCC(=O)N2)c2ccccc12 11966069 UEEOEOXLZMTXFO-VWLOTQADSA-N 451.592 4.243 0 50 JIAA COc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(C)c1C 12001367 MDQRUYHVSNPQML-QHCPKHFHSA-N 450.627 4.048 0 50 JIAA COc1cccc(-c2n[nH]cc2C(=O)N(C)CC2CCN(CCc3ccc(F)cc3)CC2)c1 12447064 FYCGRBGSEDUSMK-UHFFFAOYSA-N 450.558 4.251 0 50 JIAA COc1cccc(Cn2c3c(cc(-c4ccncc4)c2=O)CN(C(=O)c2ccsc2)CC3)c1 14741912 ZJZPQSSDZRVSRP-UHFFFAOYSA-N 457.555 4.227 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCCc3ccccc3)n2CC(C)C)cc1OC 14879749 ZRKTUBGLVIFWNI-UHFFFAOYSA-N 454.596 4.216 0 50 JIAA Cc1ccc(CCC(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@H]2CCCO2)cc1 14988234 DJADCFCJVYPLLE-HSZRJFAPSA-N 475.589 4.478 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(CCCc4ccccc4)CC3)c2C1=O 14996109 MSFKGLIREBQZPC-LJQANCHMSA-N 460.603 4.255 0 50 JIAA COc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)Nc3ccc(F)cc3)C2=O)cc1 15658805 AKCXTDXJOCWPEJ-HSZRJFAPSA-N 477.561 4.408 0 50 JIAA CCc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)cc1 16161615 GACZHLCAGXLHLW-UHFFFAOYSA-N 498.048 4.447 0 50 JIAA CC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18156675 KEFMKFLPGWKQFL-GYFFGYLLSA-N 493.559 4.329 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239025418 BOGOVMWWRNKROX-QXMOZHRRSA-N 484.552 4.309 0 50 JIAA CN1C(=O)C(F)=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(=O)NCc5nc6cccnc6[nH]5)CC[C@@H]4[C@H]3CC[C@@H]12 1775953637 GBEUKTWTUSPHEE-CSKXHQEKSA-N 479.600 4.127 0 50 JIAA O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 1875254167 KUJXLDPEQBTWSH-UHFFFAOYSA-N 463.342 4.293 0 50 JIAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc2nonc2c1 1875306773 PAFHAQUITFGUJS-HXUWFJFHSA-N 458.337 4.395 0 50 JIAA O=C(NC1(C2CCN(c3ncnc4c3SCCC4)CC2)CC1)C1C2CC3CC(C2)CC1C3 1875337905 IVFRELYHYAMXDM-UHFFFAOYSA-N 452.668 4.452 0 50 JIAA O[C@H](CNc1ccnc2c(Br)cccc12)COc1ccc(I)cc1 2325824912 VHHIKQRCZZOYML-CYBMUJFWSA-N 499.146 4.454 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc2c(c1)OCCO2 660565 HIABNOLDHUZDOJ-UHFFFAOYSA-N 496.566 4.213 0 50 JIAA CC(=O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c1 797256 LVLRTONXPJCRNE-UHFFFAOYSA-N 494.388 4.285 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 2884905 NFIWRAZDLHGTOQ-UHFFFAOYSA-N 452.576 4.394 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccccc2)cc1Cl 2891228 FDBGZQVRRGPDLL-SFHVURJKSA-N 472.994 4.417 0 50 JIAA COc1cc(C)c(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C 11838834 NTHZFBFGZUSJAG-HSZRJFAPSA-N 450.627 4.048 0 50 JIAA CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](N(C)Cc1cc2ccccc2s1)C3 14981542 NMBLWFDCIPBMNA-QGZVFWFLSA-N 452.649 4.224 0 50 JIAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccc5c(c4)OCO5)c(C)o3)cc2)o1 14993039 HMRQKGDAHYIMHQ-UHFFFAOYSA-N 489.484 4.300 0 50 JIAA CC1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 16225290 MYZFVVGMCVWZFX-UHFFFAOYSA-N 455.407 4.443 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 16700404 WAHJZFKIBPMNQX-BUDOKORBSA-N 473.019 4.149 0 50 JIAA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1c(Cl)cccc1Cl 135679801 LLYHWUSAOTXZRZ-LZLYRXPVSA-N 481.177 4.292 0 50 JIAA CN(C)c1cccc(NC(=O)CC[C@@H]2CN(Cc3ccc(Cl)cc3)CC[C@@H]2N2CCOCC2)c1 208572569 WGEGHQQIPZRSJK-GJZUVCINSA-N 485.072 4.348 0 50 JIAA COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 239377952 OFXKPXNHFCOXLP-DNVJHFABSA-N 488.565 4.465 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccc(O)c2)cc1OC 263586182 QYSUOAFGPZTHRT-INIZCTEOSA-N 460.438 4.329 0 50 JIAA biogenic C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)COCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C 2325707854 JWWFOASKDXXKTG-HDICACEKSA-N 470.573 4.257 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 674125 XUARHMYUNWZXHS-YPMHNXCESA-N 458.897 4.230 0 50 JIAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)cc1 1124248 SCURQNLWXKVZHM-UHFFFAOYSA-N 478.359 4.434 0 50 JIAA COc1cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC 1160342 KORNZWXYQMBINC-UHFFFAOYSA-N 470.547 4.428 0 50 JIAA O=C1C[C@H](N(Cc2ccc3c(c2)OCO3)C(=S)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 1209735 UDMPLYNREAZUSI-FQEVSTJZSA-N 477.517 4.086 0 50 JIAA CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(Cl)c2)cc1 1441125 DJPIYCBNNWEKNR-UHFFFAOYSA-N 471.966 4.072 0 50 JIAA Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccc(Cl)cc1Cl 2877713 QVBDZUSIUCYAPE-UHFFFAOYSA-N 493.412 4.476 0 50 JIAA Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1Cl 2879661 LQDLLLVBAWSVLF-UHFFFAOYSA-N 457.987 4.387 0 50 JIAA CCOc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)c2)cc1 8607299 YZGBWGCSDAKFDO-UHFFFAOYSA-N 463.515 4.072 0 50 JIAA O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1ccc(Br)cc1 8684703 QGXHRZSBNXTZCO-ZHZULCJRSA-N 479.334 4.048 0 50 JIAA CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCc3ccc(Br)cc3)CC2=O)cc1 9591745 QSBLNIIUGYVCPY-QGZVFWFLSA-N 460.324 4.111 0 50 JIAA COc1cccc(OC[C@@H]2CCCN(C(=O)C3CCN(c4nc(C)c5ccccc5n4)CC3)C2)c1 11788867 NZXXOMQQJYQXHM-OAQYLSRUSA-N 474.605 4.481 0 50 JIAA COc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C(C)C)CC1 11912718 ZOFNAOMTTFHWPC-UHFFFAOYSA-N 472.549 4.017 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c1 12213718 HJSZGENIXAJJSF-MUUNZHRXSA-N 476.621 4.478 0 50 JIAA O=C(CCc1cccs1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 12243328 GTBFONAJGZHWKJ-UHFFFAOYSA-N 461.631 4.424 0 50 JIAA CCOCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 12281657 OIXNQUFKKZXAMV-VWLOTQADSA-N 492.597 4.421 0 50 JIAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC 12380106 TYDDLKPHWWKYAD-CPNJWEJPSA-N 450.516 4.378 0 50 JIAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cc(Cl)ccc1F)CC2 14537194 FYLZODNFYNVEKV-UHFFFAOYSA-N 487.988 4.013 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)c1cc3ccccc3n1C)C2 14997230 LIYJVKYKAPIDCF-OUKQBFOZSA-N 464.569 4.410 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)c1 15006735 CQEXGCRCQSUIJJ-UHFFFAOYSA-N 462.615 4.170 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)NCC3(c4ccccc4)CCOCC3)CCC(=O)N2)cc1 15007485 CTYBYDAZBUQDMW-HHHXNRCGSA-N 466.647 4.245 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3cccc(Cl)c3)c2=O)=N1 16700429 DVKWDBVYSCAWDT-OBXYEHHASA-N 473.019 4.149 0 50 JIAA Cc1cccc([Sn](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)c1 169816298 ATVAUZWOOFRWCL-UHFFFAOYSA-N 483.243 4.298 0 50 JIAA COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@@H](O)COc1ccc(C(C)=O)cc1)CC2 229651569 GANOYVCWAIYFDZ-IBVKSMDESA-N 467.587 4.355 0 50 JIAA COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cscn3)cc2)CC1 253476161 RGWFVVKSJUSKTE-UHFFFAOYSA-N 450.608 4.151 0 50 JIAA O=C(Nc1cccc(C(=O)Nc2ccccn2)c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 725717273 IVMXLVNVGSDHCO-UHFFFAOYSA-N 497.536 4.147 0 50 JIAA O=C(NCc1csc(O)n1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302583 XDWACIJGZISZBF-FQEVSTJZSA-N 455.411 4.353 0 50 JIAA CC1=NO[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)C1 1875333938 QHJWRRVUKQNUIS-IIBYNOLFSA-N 488.375 4.489 0 50 JIAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br 672567 LRORHDVOLIUYEI-UHFFFAOYSA-N 467.385 4.275 0 50 JIAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC 1855938 SQMBKUFVVHCLSC-CPNJWEJPSA-N 486.391 4.316 0 50 JIAA CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 2871844 PSDGFWHLFFJPGT-UHFFFAOYSA-N 461.950 4.311 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC 2873068 WRISPKMSQZRTII-UHFFFAOYSA-N 468.575 4.094 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1 2991680 GOWCXPPIYIMJDX-QGZVFWFLSA-N 458.967 4.421 0 50 JIAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 11787794 PYDUACUQYLFISQ-HSZRJFAPSA-N 457.574 4.055 0 50 JIAA CC(C)Oc1ccc(C(=O)NC[C@@H]2CCC3(CCN(C(=O)c4ccc(F)cc4)CC3)O2)cc1 11838500 KDWIHSOESHJKSF-QHCPKHFHSA-N 454.542 4.197 0 50 JIAA COc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)ccc1O 12133837 MLWKCRHCQKJXFN-SANMLTNESA-N 462.638 4.398 0 50 JIAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 12152666 DKNLVUQEHMXAAJ-MUUNZHRXSA-N 463.622 4.139 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)CC(=O)N(Cc2ccccc2)C1=O 12157215 WFCAADXCIXJWBA-PMERELPUSA-N 498.627 4.233 0 50 JIAA C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1c[nH]c2ccccc12 13389104 QDCNTRWYGPIPIJ-MBSDFSHPSA-N 451.567 4.325 0 50 JIAA O=C(N[C@H](c1ccco1)C(F)(F)F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14982498 MCQYJTIHSQDLKM-HXUWFJFHSA-N 465.472 4.216 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239433664 YHELEMSCMGDNEA-MAKNZWJESA-N 484.552 4.309 0 50 JIAA COCCn1ccc2c(OCC(=O)NCCn3ccc4ccc(Br)cc43)cccc21 263587964 NPNBTNJFMWCJSN-UHFFFAOYSA-N 470.367 4.200 0 50 JIAA O=C(Oc1ccccc1)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 1875254225 OYVSEVPUTJFCPW-QFIPXVFZSA-N 471.557 4.035 0 50 JIAA C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3c(c2)SCC(=O)N3)CC1 2325853509 RPIQLQTXQUWFEK-AWEZNQCLSA-N 460.397 4.012 0 50 JIAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 665498 UMFCDOMQCMTXDN-UHFFFAOYSA-N 466.559 4.309 0 50 JIAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1 783543 IRGDYJFSDABSGP-UHFFFAOYSA-N 478.636 4.477 0 50 JIAA O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)Nc1ccc(OC(F)(F)F)cc1 1078460 AQHNMHBEKNBMOA-UHFFFAOYSA-N 455.483 4.493 0 50 JIAA CCOC(=O)C(=O)Oc1cc2oc(C(=O)OCC)c(-c3nc4ccccc4s3)c(=O)c2cc1CC 1810925 MPWXLVUWHLBJTR-UHFFFAOYSA-N 495.509 4.277 0 50 JIAA biogenic Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCCCCC3)c2C)cc1 4172086 MJSDQADUTPJKME-UHFFFAOYSA-N 450.626 4.002 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2)cc1 10014021 JFIVQSWFDOWJHE-UHFFFAOYSA-N 458.967 4.221 0 50 JIAA CS(=O)(=O)Nc1cc(C(=O)NCCC2=CCCCC2)c2c(c1)ncn2CCc1ccccc1 11789876 IKOCUOWTQLRHEE-UHFFFAOYSA-N 466.607 4.271 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2nccn2C)c2n1-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 12245909 HAGDEARAICDTQN-QHCPKHFHSA-N 492.551 4.477 0 50 JIAA O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC(Sc2ccc(F)cc2)CC1 12330524 KMRFIKMUPCOSFR-UHFFFAOYSA-N 480.594 4.201 0 50 JIAA O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1ccccc1I 12360409 OHCAXMVXCNHVAK-UHFFFAOYSA-N 460.300 4.403 0 50 JIAA COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O 13153767 GTSVVXUFFMUAPV-QPJBPQEWSA-N 496.588 4.042 0 50 JIAA CC(C)NS(=O)(=O)c1cc(N[C@H]2CCCC(C)(C)C2)cc(C(=O)NCc2cn3ccccc3n2)c1 14753593 UXPPUOBVYYJQPR-FQEVSTJZSA-N 497.665 4.332 0 50 JIAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)S(=O)(=O)/C=C/c2ccccc2)c1 14881289 WKVVZYQRXDCTCI-RDOKFVIMSA-N 452.576 4.498 0 50 JIAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 20045478 QAFQCADJMWVFKU-UHFFFAOYSA-N 490.547 4.367 0 50 JIAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccs2)CC1 20295444 WZMLVUJSDWMLEH-ZJSXRUAMSA-N 495.689 4.102 0 50 JIAA CCN1CCN(Cc2ccc3c(NC(=O)c4cccc(C)c4C)c(C(=O)OC)sc3n2)CC1 20780828 UBDSHSFMDAEBIK-UHFFFAOYSA-N 466.607 4.090 0 50 JIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3cncs3)c(N3CCCC3)nc2c1 42628376 WKPYOJHJWPNGSY-HXUWFJFHSA-N 452.580 4.122 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 226828363 ZTEOPLWWROPHFW-SGIRGMQISA-N 474.513 4.072 0 50 JIAA O=C(O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 299771641 UXTRZJVCBQVIEQ-NZQKXSOJSA-N 459.993 4.357 0 50 JIAA Cc1ccccc1C(=O)NC1CCN(C(=O)CN2Cc3ccccc3[C@H](c3ccccc3)C2)CC1 1348373463 WWDKYONNJCNKDO-NDEPHWFRSA-N 467.613 4.364 0 50 JIAA CCOC(=O)C1=C(CN2CCC[C@H]2c2nc3ccccc3[nH]2)NC(=O)N[C@H]1c1ccc(Cl)cc1 1875330985 KJEOVWROTMBFKT-UNMCSNQZSA-N 479.968 4.225 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H](C)[C@@H]2CCCc3ccccc32)c1 1875357558 LLRPWLAACRZTKY-APWZRJJASA-N 485.071 4.157 0 50 JIAA O=C(N[C@@H]1CCCC12CN(c1nc(-c3cccnc3)nc3ccccc13)C2)c1ccc(F)nc1 1875389462 PMDLSKCRAQCDBJ-OAQYLSRUSA-N 454.509 4.015 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccccc2)cc1 1220635 XRVZGTFHXRXDIL-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA CCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)cc2C)n1CC 9262184 PTWKIKMTSVMIHW-UHFFFAOYSA-N 467.595 4.226 0 50 JIAA COc1cc(CN2C(=O)CC[C@@H]3CN(Cc4ccc(SC)cc4)CC[C@@H]32)cc(OC)c1OC 11787819 PFVMQQDQIVQMDG-IRLDBZIGSA-N 470.635 4.447 0 50 JIAA COC(=O)c1ccc(CNC2CCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)CC2)cc1 11839554 SRFIBKASJDVTJP-UHFFFAOYSA-N 483.612 4.430 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2ccccc2)C(=O)N1Cc1cccs1 12454564 HYKNTXAVQOTJKQ-YIXXDRMTSA-N 473.598 4.484 0 50 JIAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(C)cc1Cl 13949327 SGLVDFSKNUIXBB-GASCZTMLSA-N 471.044 4.424 0 50 JIAA Cc1c(C(=O)N[C@H](C)Cc2ccsc2)sc2ncnc(N(C)CCc3ccccn3)c12 15006503 DOVAQPYANSEHIE-OAHLLOKOSA-N 451.621 4.496 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)CCn3nc(C)cc3C)cc12 20911753 DQYDXKGBCWFYNF-UHFFFAOYSA-N 491.592 4.343 0 50 JIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 241684918 QGKSRJVIAXYZBL-IHEQNBGGSA-N 470.557 4.047 0 50 JIAA CC(C)(C)c1nn(CCO[C@@H]2CCCCO2)c2c1N=C(c1ccc(Br)cc1)CNC2=O 261361144 QWTZPDKTHIQZEM-GOSISDBHSA-N 489.414 4.351 0 50 JIAA C=CC(=O)N1CCC(C(=O)N=[S@](C)(=O)c2ccc(Br)cc2)(c2ccccc2)CC1 2325888985 IWPRFHOJEWDEFL-GDLZYMKVSA-N 475.408 4.179 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)Nc1ccc2c(c1)OCCO2 1059748 GZBCVEPICLYVQA-UHFFFAOYSA-N 495.582 4.090 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1168005 XKOVPNLYFMTIOW-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1203671 YTXCTECJFBUJHX-UHFFFAOYSA-N 452.532 4.006 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2 12247565 HXFANVSLRRCGMI-CMDGGOBGSA-N 470.598 4.390 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc2nc(-c3cccnc3)n(C)c12 12247985 KVASVEJTDHIOAN-SFTDATJTSA-N 487.604 4.333 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3OC)nc12 12845391 LTKXEVPFCWYLKN-UHFFFAOYSA-N 470.407 4.463 0 50 JIAA Cc1nn(C)c(C)c1CCC(=O)NCc1nc(-c2ccc(NC(=O)Cc3ccccc3)cc2)oc1C 14879250 VRMWPNLJFNLROW-UHFFFAOYSA-N 485.588 4.431 0 50 JIAA CC(C)N1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C2CC2)CC1 14957196 BOIAQEIXDGJWRX-UHFFFAOYSA-N 484.526 4.392 0 50 JIAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NC[C@H]2CCCN2CC)CC1 19301115 RKOXLZUFPISXEZ-HXUWFJFHSA-N 484.666 4.112 0 50 JIAA COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 84712890 OXQNLLVUVDAEHC-OAQYLSRUSA-N 471.604 4.309 0 50 JIAA in-vitro O=C(Nc1ccc(F)cc1F)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 111935788 YGWKOKROBVODSW-AIYVTKCESA-N 465.493 4.148 0 50 JIAA COc1cccc(OC)c1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1cccs1 328597699 IRRPOLKBBDSTDW-GOSISDBHSA-N 485.587 4.128 0 50 JIAA Cn1cncc1[C@H]1C[C@H](NC(=O)c2ccc(COc3ccc(Br)cc3)o2)CCO1 1875337709 ZRIKTUDTHOMSBY-FOIQADDNSA-N 460.328 4.005 0 50 JIAA Cn1ncc(C(=O)NC[C@@]23CCC[C@H]2N(C(=O)OC(C)(C)C)CCC3)c1Cc1ccccc1 2325825349 NFKXIIWFDSBUCQ-GJZUVCINSA-N 452.599 4.311 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1sc2ccccc2c1Cl 692112 ZQGDYHQRCNDDFB-AWEZNQCLSA-N 450.969 4.264 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1136863 BEMKGAHYAFATPS-UHFFFAOYSA-N 486.977 4.265 0 50 JIAA CN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 2835337 RDZNSOHNZUESKR-UHFFFAOYSA-N 452.157 4.015 0 50 JIAA O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2cccc(Br)c2)cc1 2841775 UOYPHEAICPGVSJ-IBGZPJMESA-N 467.319 4.271 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCC1=O)c1ccc(Br)cc1 2871530 YMJHQQLHGSREMF-UHFFFAOYSA-N 484.133 4.145 0 50 JIAA COc1ccccc1[C@@H]1CN(CC(=O)NC[C@@H]2OCCc3ccccc32)Cc2ccccc2O1 12079002 MOYAEWYIRCOJMT-SVBPBHIXSA-N 458.558 4.061 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1cc3ccccc3n1C)CC2 12245845 VRWKYSNGXLSTTB-SXOMAYOGSA-N 494.595 4.247 0 50 JIAA Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)CCc1ccncc1 12246664 ACQBOCZQPBHHSV-UHFFFAOYSA-N 494.548 4.234 0 50 JIAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCC4(CCC(=O)N4Cc4ccccc4F)CC3)c2)n1 12454370 FQJSDQVXATXRHD-UHFFFAOYSA-N 474.580 4.485 0 50 JIAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O 14882024 LSPDXZTVMVNGLJ-UHFFFAOYSA-N 471.601 4.277 0 50 JIAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2 14887453 XOIKPQYMNZUFIG-UHFFFAOYSA-N 497.595 4.253 0 50 JIAA CCOc1ccccc1CN(C)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 14968403 OSZXTQKVKSUYAE-NRFANRHFSA-N 453.612 4.175 0 50 JIAA CN(Cc1nc(-c2ccccc2)cs1)C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 14995424 WAGJPQQITUQJSR-UHFFFAOYSA-N 498.608 4.185 0 50 JIAA Cc1cccc(C[C@@H](C)NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)n1 15066700 ABIFTWRMXDKATF-GOSISDBHSA-N 464.573 4.370 0 50 JIAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-c4ccccc4F)cc2)CCO3)CC1 19837564 UQEJOWZHYPASJW-UHFFFAOYSA-N 487.575 4.192 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C(=O)Nc3ccccc3)[C@@H]2CO)cc1OC 71769192 KALSSOWIIRDFPQ-UMTXDNHDSA-N 477.557 4.272 0 50 JIAA O=C1CN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 170618988 SEWAPZPLTKJBKQ-OAQYLSRUSA-N 475.339 4.321 0 50 JIAA COc1cc(C(=O)O)cc(I)c1OCc1ccc(Br)cc1 226329193 XHAXWJVUWASNEQ-UHFFFAOYSA-N 463.065 4.340 0 50 JIAA C[C@H]1[C@]23[C@H]4C=C[C@@H](C4)[C@]12[C@H]1C[C@H]3[C@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 257358492 UUGTYFYKKYADKN-HNGXXZLESA-N 466.624 4.150 0 50 JIAA COc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C(C)C)CC1 299800307 VJAWKYAEYACUCY-UHFFFAOYSA-N 488.617 4.485 0 50 JIAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 753642109 QMNRIUJTPKHALV-UHFFFAOYSA-N 468.538 4.486 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](CCSC)c2nc(C)no2)cc1 824896267 PDNIIJDHGZETPK-SFHVURJKSA-N 483.546 4.215 0 50 JIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc4c(c3)n(C)c(=O)n4C)C2=C1O 888089379 YJCZQSGTZXFYKD-XMMPIXPASA-N 483.572 4.337 0 50 JIAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 1775968492 LATGVKPYMPSZOR-QFIPXVFZSA-N 494.551 4.018 0 50 JIAA O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc(-n2cnnc2)ccc1Cl 1775968586 WERQOJFVQCVPHH-HXUWFJFHSA-N 471.948 4.090 0 50 JIAA CN(CC(=O)Nc1cc(C(C)(C)C)nn1C)Cc1cccc(Br)c1OC[C@@H]1CCCO1 1875325819 UOPNGZJPIDYWGN-KRWDZBQOSA-N 493.446 4.108 0 50 JIAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)N[C@@H]1CCc2ccccc2NC1=O 2049513329 ACZMBLVOQDLQJN-OAQYLSRUSA-N 454.482 4.441 0 50 JIAA CCOc1cc(C=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1 668882 JPDKQWAJOUFFEW-UHFFFAOYSA-N 457.118 4.440 0 50 JIAA Cn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 921811 REKTYARKPPJXLR-WOJBJXKFSA-N 456.980 4.488 0 50 JIAA CCOc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 972231 CQWAQOJXLRLGQV-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCCC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)cc1 1080524 VTMYKXPPUSEQSX-UHFFFAOYSA-N 484.915 4.050 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 1115187 TYIDSMLRDOQJRG-CYBMUJFWSA-N 461.950 4.312 0 50 JIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 1128010 NBZVHYMSWSQTGD-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA COc1ccc(N(C[C@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 1883663 JCIZBLOCWZRQRY-HSZRJFAPSA-N 462.656 4.174 0 50 JIAA Cc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1 2885160 MBUGDIJPTZLADE-UHFFFAOYSA-N 472.950 4.254 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)c1ccccc1C)C2 11785327 GLTCTQBLXPBQQN-UHFFFAOYSA-N 484.599 4.151 0 50 JIAA C[C@@]1(C2CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11911253 MDPCFHOXKXVXBE-SANMLTNESA-N 495.986 4.388 0 50 JIAA Cc1csc(SCC(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)n1 12150516 NBZPNGZDWBCHHJ-AATRIKPKSA-N 484.672 4.223 0 50 JIAA 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COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)CCCc1ccccc1)C2 12246698 PPOVYSXBRAUQOK-UHFFFAOYSA-N 498.626 4.243 0 50 JIAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CCC(C(N)=O)CC2)C1 12381406 HFRRMVWDLYQBNE-GOSISDBHSA-N 467.635 4.489 0 50 JIAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccc(O)cc3)CC2)N1CCc1ccccc1 14750324 ILQHLQMQYMQRRF-UHFFFAOYSA-N 469.585 4.434 0 50 JIAA CO[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1)c1ccccc1 14888370 GWEWRTYQNUEZPH-WUFINQPMSA-N 474.649 4.398 0 50 JIAA CN(Cc1cscn1)[C@H]1CCc2c(sc3ncn(CCc4ccc(F)cc4)c(=O)c23)C1 14953508 GOVYOYKSSUGNHB-SFHVURJKSA-N 454.596 4.286 0 50 JIAA COC(=O)c1ccc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)cc1 14955961 ABTYIUQWBDEOGQ-GOSISDBHSA-N 453.491 4.277 0 50 JIAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(c3ccccc3)CCCCC2)c1=O 15071681 OTLALYCSEFYLSK-UHFFFAOYSA-N 471.601 4.278 0 50 JIAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)C2=O)cc1 20784646 UJNVRPMYUBBRHQ-VSOVPVGVSA-N 496.007 4.154 0 50 JIAA 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CCOc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2989322 HKFMFINEWVXWLD-UHFFFAOYSA-N 472.994 4.293 0 50 JIAA CCCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9183539 ZCWMTUHGUHJIQN-DYXDTQHNSA-N 450.944 4.431 0 50 JIAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCCc4nc(C)c(C)s4)c3)c2)c1 11910400 KYQVYRIPLFRGTM-UHFFFAOYSA-N 473.602 4.408 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)CCC(=O)N2)c(F)c1 11912119 KFHYPGNGQVUOCJ-NVQXNPDNSA-N 482.531 4.185 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NCc3cc(OC)ccc3F)cnc21 14539265 RIVBYMYUXCBXKV-UHFFFAOYSA-N 496.495 4.074 0 50 JIAA COc1ccc(CN(C(=O)c2nc3ncccn3n2)C2CCCC2)cc1OCc1cccs1 15069680 LCHCBYIMTGXLNN-UHFFFAOYSA-N 463.563 4.358 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)sc(C)c1C 16400916 GYEPPVAZZVOWOB-OAHLLOKOSA-N 451.342 4.436 0 50 JIAA Cc1cc(=O)c(C(=O)N2C[C@H](C)O[C@H](C)C2)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 18081972 UBHQCYOZXXTLGM-RHGYRFJNSA-N 461.587 4.180 0 50 JIAA Cc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2cccs2)n1 55037234 WMUHXUHVZGTXJD-JOCHJYFZSA-N 484.629 4.015 0 50 JIAA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257355854 CZWCJGAMABAMRM-OFHMEWJMSA-N 478.626 4.187 0 50 JIAA CCNC(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 499550717 VZZHLUBIOLGSHE-GOSISDBHSA-N 463.578 4.306 0 50 JIAA COc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)sc2c1 1875253320 RZJWIAZGKLCGNX-HNNXBMFYSA-N 485.509 4.116 0 50 JIAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2cc(I)ccc2Cl)CC1 1108237 BETLMIWOSACBOE-UHFFFAOYSA-N 497.764 4.256 0 50 JIAA COCCCNC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 2672248 UYRRSLZQUBYTQV-UHFFFAOYSA-N 451.386 4.408 0 50 JIAA COc1cccc(NCc2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)c1 3672729 VCBKEGBOQQPSDY-UHFFFAOYSA-N 463.372 4.470 0 50 JIAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1OC 9909586 QKLRCAHQQDJJGW-VTQJSVQUSA-N 463.574 4.383 0 50 JIAA 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O=C1CCCc2cc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Br)c(F)c4)C3)ccc2N1 1875323017 RXQYTCPICAVTLT-INIZCTEOSA-N 488.357 4.354 0 50 JIAA CCC(C)(C)[C@H]1CCc2nc(NC(=O)C(=O)N[C@@H](C)c3ccc(N4CCNC4=O)cc3)sc2C1 1875351945 OBTVSMDGECCURD-RDJZCZTQSA-N 483.638 4.030 0 50 JIAA Cc1c(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2F)cnn1-c1ccccn1 2325862471 VKQKHWKFILKNKN-JOCHJYFZSA-N 456.930 4.436 0 50 JIAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 2325869929 BTLYEKLABBNMCO-FQEVSTJZSA-N 479.389 4.361 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 674366 GOZBKFJBOVNPIE-UHFFFAOYSA-N 479.327 4.407 0 50 JIAA COc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 1008284 DKBPWVIJXKDBTG-NVMNQCDNSA-N 491.363 4.450 0 50 JIAA CCOc1ccccc1NC(=O)CS[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 1051850 UHFOTJLCPUNMQF-KRWDZBQOSA-N 453.347 4.396 0 50 JIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc2c(c1)OCO2 2855855 LTWALYLAMSHHCA-UHFFFAOYSA-N 463.921 4.283 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 2984695 PFGZPRABODLDRI-KGENOOAVSA-N 496.928 4.411 0 50 JIAA COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 2985333 PDPNAGUFBGDGGS-UHFFFAOYSA-N 491.034 4.452 0 50 JIAA Cc1cc(C)n(CCNC(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@H]4CCCO4)n(C)c23)n1 11791511 NBFZJQPWTMGBSI-HSZRJFAPSA-N 492.624 4.187 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3ncc[nH]3)ccc2c1NC(=O)c1cccc(C)c1C 12151334 GERUNJITTPCDDI-UHFFFAOYSA-N 463.563 4.307 0 50 JIAA CN(CC[C@H]1CCCCO1)C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(-c1ccncc1)n2C 12161138 FUFNDMOLKXHHKD-OAQYLSRUSA-N 475.593 4.405 0 50 JIAA CCCc1cc(C(=O)NCc2nc(-c3cccc(NC(=O)CCc4cccnc4)c3)oc2C)no1 12244205 JWFSVDPQIWHVSX-UHFFFAOYSA-N 473.533 4.487 0 50 JIAA Cc1cc(C(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)n(C)n1 12246423 MXWFAYHQHJNEKM-UHFFFAOYSA-N 461.497 4.090 0 50 JIAA COc1ccc(-c2n[nH]cc2CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1 12338220 AQIIEIQMIANZFF-UHFFFAOYSA-N 458.484 4.339 0 50 JIAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 14974249 INQUAWSXFHSBMF-SQHAQQRYSA-N 488.584 4.350 0 50 JIAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1C 14989587 KOXMZRVLVUWFGG-OAQYLSRUSA-N 453.612 4.093 0 50 JIAA CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691815 XPYWFFWHGHZAHT-XZOQPEGZSA-N 452.551 4.062 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NCC4CCCCC4)C3)c2C1=O 39485067 VCVOOPBKPPLEHC-HKUYNNGSSA-N 480.634 4.413 0 50 JIAA O=C(Nc1ccc(F)cc1F)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 230040554 YGWKOKROBVODSW-CDVBAKLBSA-N 465.493 4.148 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239309212 HHYMFRJITQERRX-HQZQWKOLSA-N 463.331 4.259 0 50 JIAA C[C@H]1Cc2ccccc2N1C1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1 917343389 QMCVRTJJJQCEKU-WENCNXQZSA-N 496.611 4.049 0 50 JIAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(CCc5ccccc5)c4n3)c(O)c(C)c2oc1=O 1857526280 RIYSCQSBPLKHAT-UHFFFAOYSA-N 469.497 4.144 0 50 JIAA Cc1cnc(O)n1-c1cccc(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c1 1875252524 OMVQUZWHISYULK-UHFFFAOYSA-N 498.948 4.298 0 50 JIAA CCOc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Br 1875325148 RVWPTAHALKDCSI-UHFFFAOYSA-N 482.137 4.253 0 50 JIAA CCn1c(COc2ccc(Cl)cc2)nnc1N1CCC(NC(=O)OCc2ccccc2)CC1 1875334115 YTPVVADNOHEIJH-UHFFFAOYSA-N 469.973 4.426 0 50 JIAA COc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(OC)c1O 683326 HZCQGJVJYXMOGB-KRWDZBQOSA-N 477.340 4.249 0 50 JIAA CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)n1 1069226 NNMOSKQSCCQTCA-LBPRGKRZSA-N 481.043 4.343 0 50 JIAA CC(C)c1ccc(N(C(=O)COc2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 1069641 MQKRBOVCVXPLAF-IBGZPJMESA-N 464.381 4.295 0 50 JIAA Cc1ccc2c(c1)CCCN2S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1 1115799 OYXOVLGWEWVGLY-UHFFFAOYSA-N 450.516 4.087 0 50 JIAA CN(C)c1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)cc1 1152047 SSYUZWZFBXJVRR-SFHVURJKSA-N 456.262 4.016 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(Cl)ccc2OC)cc1 1200426 GDYKWDLGXIRYNC-UHFFFAOYSA-N 488.993 4.229 0 50 JIAA COCCNC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1CCCC2 2828022 GPUFQWSDFFNUKO-UHFFFAOYSA-N 450.988 4.291 0 50 JIAA CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 2837960 XSQUWCOJJMPMDG-SFHVURJKSA-N 472.640 4.229 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)Cc1ccccc1 8828785 QOAJMQDSILONNN-UHFFFAOYSA-N 472.994 4.164 0 50 JIAA COc1ccc(CN2C(=O)N(C)C3(CCN([C@@H](C)CCc4c[nH]c5ccccc45)CC3)C2=O)cc1 14753668 BWEZEQHKSUMNAW-FQEVSTJZSA-N 474.605 4.426 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC([C@@H](O)c2cccnc2)CC1 14973134 QLWHVNYQJZDFPT-LMSSTIIKSA-N 471.601 4.380 0 50 JIAA C[C@@H](CNC(=O)c1ccncc1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14978242 USOZRTSFBJMWSS-FQEVSTJZSA-N 464.997 4.255 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 16448445 MYMUTGSWYPOEQH-JOCHJYFZSA-N 489.528 4.079 0 50 JIAA COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 137481040 VJJOROKROUTNLW-RRCSTGOVSA-N 470.330 4.325 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)(c2ccccc2C)C1=O 207944222 UUYMFAHFTYBFRL-APJNYFBKSA-N 476.617 4.261 0 50 JIAA O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1 1353530721 AUGQXLGZOJHUBW-DQEYMECFSA-N 480.568 4.230 0 50 JIAA O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCCN(C2CC2)CC1 1875257915 GCELMWBTJIMMJI-UHFFFAOYSA-N 461.513 4.325 0 50 JIAA O=S(=O)(Nc1cc(Cl)ccc1-n1cccn1)c1cc(Br)cc2c1OCC2 1875335836 IZJFKNRHUIXUNJ-UHFFFAOYSA-N 454.733 4.024 0 50 JIAA CCOCc1nnc(N(C)Cc2cc(Cl)ccn2)n1CCc1ccc(OCC(F)(F)F)nc1 2325842586 BIEWMDRQECDORV-UHFFFAOYSA-N 484.910 4.078 0 50 JIAA CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccccc3I)CC2=O)cc1 1129362 WFITYDIKTBHWTP-CQSZACIVSA-N 464.303 4.070 0 50 JIAA CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1 1130375 VDZXSPFCUJEQGP-HMAPJEAMSA-N 457.511 4.227 0 50 JIAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(I)cc2)[C@H](C)C(=O)O)c1 8425713 AXJMJFPGKOCYGM-KBXCAEBGSA-N 451.304 4.426 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCCc1ccccc1F)CC3 11789213 SHPYCBDHLFSSAW-HXUWFJFHSA-N 462.594 4.315 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3scnc3-c3ccccc3)CCC(=O)N2)cc1OC 11840315 WPCRKCAIAMXINI-AREMUKBSSA-N 479.602 4.115 0 50 JIAA CCCc1cc(CN(C)C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)n[nH]1 11912239 AGSIUWVMJOHWSU-LJAQVGFWSA-N 484.600 4.237 0 50 JIAA COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)c(OC)c1 12041209 JRQZPCIJNQWXJE-UHFFFAOYSA-N 485.544 4.163 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3cccnc3)CC2)N(C)C(=O)CCSC)c1 14884753 FSSXJFCCDPGHTK-ZUCPIXAKSA-N 481.662 4.165 0 50 JIAA COc1cc(Cl)c(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1OC 15005292 SNXOUQHIOPSWST-QFIPXVFZSA-N 484.040 4.308 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)c1 19800354 NCIDACSWNFXXQU-QGZVFWFLSA-N 476.813 4.425 0 50 JIAA CC(C)(C)OC(=O)N1C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O 117101057 DXBCMCAXZWBWLK-AOMKIAJQSA-N 466.534 4.235 0 50 JIAA CCOc1ccc(CC(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OCC 169753790 MYUUMRJCYSONJV-FQEVSTJZSA-N 468.985 4.465 0 50 JIAA O=C(NCc1cccc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169759011 NLLKPGSGUIFQCK-QHCPKHFHSA-N 496.970 4.116 0 50 JIAA CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@H]2c2cccs2)c1 241897186 TWJQJXPZLWOGHB-NRFANRHFSA-N 455.605 4.349 0 50 JIAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12 248046888 VSTDPMJSUXRNFT-DHLKQENFSA-N 493.398 4.444 0 50 JIAA COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccccc2OC)CC1 263616395 ILAXOVPYRQJQJG-UHFFFAOYSA-N 486.615 4.030 0 50 JIAA Cc1cc(C)n2ncc(-c3noc([C@@H]4CCCN(C(=O)c5ccc(Br)cc5C)C4)n3)c2n1 904377437 JJQNSTZTZXIUAI-MRXNPFEDSA-N 495.381 4.487 0 50 JIAA O=C(CNC(=O)c1ccccc1OC(F)F)Nc1ccc(Oc2nncc3ccccc23)cc1 1875328126 ZRTWHABNSXVZBL-UHFFFAOYSA-N 464.428 4.392 0 50 JIAA Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3cc(-c4ccc5ccccc5c4)[nH]n3)C2)cc1 1875332316 WIOHWKFLGGWAEF-HXUWFJFHSA-N 488.613 4.369 0 50 JIAA C[C@H](NC(=O)[C@@H](CC(=O)O)N1CCCCC1)c1nc(-c2ccc(Br)cc2)cs1 2325877145 KGLFYBKMALAJLQ-SUMWQHHRSA-N 466.401 4.079 0 50 JIAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)sc2c1CC[C@@H](C)C2 951861 FVRPQULZQHABQB-CYBMUJFWSA-N 485.631 4.339 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C)cc1 1061415 IAUBYGXGGAMWDT-UHFFFAOYSA-N 464.587 4.092 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 1134959 ILPWDRNLDBXNOQ-FQEVSTJZSA-N 453.292 4.480 0 50 JIAA COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1OC 1193774 UEMHRVNESUEJCQ-QGZVFWFLSA-N 476.813 4.045 0 50 JIAA COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc(OC)c1OC 2486116 OJQKVWVYCUDAKN-JOCHJYFZSA-N 482.558 4.106 0 50 JIAA O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1cc2ncc(Br)cn2n1 2792775 BRIPCKPAIINPHO-UHFFFAOYSA-N 466.267 4.469 0 50 JIAA CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1cc(Br)ccc1OC 2853334 FCHHAPAFWMGAJF-UHFFFAOYSA-N 452.345 4.159 0 50 JIAA Cc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1 2876450 FOTFBHPVTNDZGG-UHFFFAOYSA-N 458.923 4.211 0 50 JIAA Cc1cccc(CN(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)c1 2995697 FJLUWOCITMZBIL-UHFFFAOYSA-N 486.977 4.249 0 50 JIAA O[C@H](CNC[C@@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8677253 LAQAENADPYABIU-CVEARBPZSA-N 482.216 4.449 0 50 JIAA aggregator O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 9234612 OCAOQNGUSUTCJF-UHFFFAOYSA-N 471.586 4.081 0 50 JIAA COc1cc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3cccs3)C4=O)CC2)cc(OC)c1 12243407 OPKIPNRTDVZKEL-SFHVURJKSA-N 491.613 4.445 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC 13896736 RCJPQKRVANPUHV-UHFFFAOYSA-N 488.993 4.155 0 50 JIAA C[C@H]1[C@]23[C@H]4C=C[C@@H](C4)[C@]12[C@H]1C[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 257358491 UUGTYFYKKYADKN-BBVAGEBXSA-N 466.624 4.150 0 50 JIAA Cc1cc(C)cc(-c2nc3ccccn3c2NC(=O)CN2C(=O)C(=O)N([C@H](C)c3ccccc3)C2=O)c1 1875322344 PXNIDKMRDBRWOA-LJQANCHMSA-N 495.539 4.109 0 50 JIAA C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCC1=O 1057644 IKCGJSFJAPRKDV-LLVKDONJSA-N 453.709 4.424 0 50 JIAA CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)sc2c1CCCC2 1071700 VTYOXTARCFDIHV-UHFFFAOYSA-N 479.352 4.113 0 50 JIAA COc1ccccc1OCC(=O)Nc1ccc(NC(=O)COc2ccccc2OC)c(Cl)c1 1151218 WUIMPJZHXFRLAH-UHFFFAOYSA-N 470.909 4.392 0 50 JIAA CCOC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 1167523 WBCZVSYGKTWRPG-YVLHZVERSA-N 493.741 4.137 0 50 JIAA COc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c(OC)c1 1180117 GGQSABGZHVFBQM-UHFFFAOYSA-N 476.723 4.089 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2nnc(N)s2)cc1 2214737 BXNNOWWWMMFQCK-OALUTQOASA-N 454.602 4.449 0 50 JIAA C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 2859719 RMBSOODYKGXZRO-LLVKDONJSA-N 482.368 4.483 0 50 JIAA CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 2875259 KLZMJWBIPVUFDW-UHFFFAOYSA-N 467.595 4.342 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)CCn1c(C)nc3ccccc31)C2 11784148 NHWRKBPOXDOALU-UHFFFAOYSA-N 473.602 4.015 0 50 JIAA O=C1N[C@@](c2ccccn2)(C2CCN(CC3CCCCC3)CC2)C(=O)N1CCc1cccs1 11974212 NAZOLCPLLVNJBQ-AREMUKBSSA-N 466.651 4.425 0 50 JIAA C[C@H](COc1ccccc1)N1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 14533190 LWDQLXXUAAMYBV-HXUWFJFHSA-N 487.629 4.144 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc(F)cc2F)CC1)N(C)C(=O)Cn1cccn1 14878981 QREMQPHXLXBPCV-RUZDIDTESA-N 480.559 4.092 0 50 JIAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)c1OC 14962461 SDKXOBUVQCSXRI-SFHVURJKSA-N 479.577 4.310 0 50 JIAA O=C(c1ccc2c(c1)OCO2)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1 15069253 VOOJKJHTJGVTQG-MJGOQNOKSA-N 460.452 4.087 0 50 JIAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c3ccccc23)CN1Cc1ccc(Cl)cc1 19745692 VRZZICZPUUDQRQ-URXFXBBRSA-N 451.998 4.371 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 22135391 LUWGDQKCENWCFT-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccc([C@H](C)N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 252346835 HTWWWPYOFJLLQZ-IKMCTETPSA-N 488.462 4.076 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)cc1F 254491115 GMRIGPZBGXMZHK-UHFFFAOYSA-N 468.513 4.457 0 50 JIAA O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl 263639852 LZDCIIDDAUQFJD-UHFFFAOYSA-N 461.676 4.264 0 50 JIAA COc1ccc(NC(=O)[C@@H](OC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(C)C)cc1 390832755 ZTAVVEXNVGBJIJ-ZEQRLZLVSA-N 460.530 4.373 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1 1063001 JAYUJWQCTOTJPW-CYBMUJFWSA-N 476.904 4.407 0 50 JIAA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccccc1OC(C)C 1118678 XXTRIMLVFQJQHT-UHFFFAOYSA-N 453.510 4.369 0 50 JIAA O=C1c2ccccc2C(=O)N1CCCSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2277497 RHWRSGVDKYRRPZ-UHFFFAOYSA-N 484.537 4.441 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 2920286 GIRGRMHOCDMRQL-SJJVXOANSA-N 498.604 4.269 0 50 JIAA CCOc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccs3)CC2)cc1 11871193 AWASFEAACXJWCS-XMMPIXPASA-N 453.652 4.093 0 50 JIAA CCOC(=O)C[C@H]1CCCCN1C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11999874 MWOMXASUZDGXBP-YIXXDRMTSA-N 450.579 4.146 0 50 JIAA CNC(=O)CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 12242680 HWNUFLHTSQQLDP-XUZZJYLKSA-N 473.036 4.018 0 50 JIAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(C(=O)OC)n2CCOC 14541366 VTKXQDRNNCBZGL-QGZVFWFLSA-N 452.555 4.109 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC(C)C)cnc2n1CCCc1ccccc1 14747472 FFWXTYCRPXQWJN-IBGZPJMESA-N 464.566 4.251 0 50 JIAA O=C(NCc1ccccc1OC(F)(F)F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14954561 HACPMNXSHPNNMJ-UHFFFAOYSA-N 491.510 4.418 0 50 JIAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCC(N2CCCCC2)CC1 14955393 DFLWWFXSODOTNV-UHFFFAOYSA-N 482.632 4.396 0 50 JIAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O 14978119 FTLPOIFHULTKDU-HSZRJFAPSA-N 457.574 4.056 0 50 JIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)c(C)c1 20344480 WULNRCCQLXHLAO-RTBURBONSA-N 450.626 4.364 0 50 JIAA Cc1cc(C(F)(F)F)nn1C[C@H](C)CNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20617055 OYDYYBGVGGZBRV-MRVPVSSYSA-N 453.412 4.243 0 50 JIAA CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccccc4F)CC3)C2=O)cc1 95349888 KFZICEFEKRUAJC-XMMPIXPASA-N 453.558 4.239 0 50 JIAA COc1ccc(O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)O[C@@H]32)cc1 228895747 QGMOSTNSEFFSBF-PUQCGMQSSA-N 462.498 4.396 0 50 JIAA CC(=O)N1CCC(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)(N2Cc3ccccc3C2=O)CC1 952963727 GEPQHCYPBBHNEB-FRYXCQQQSA-N 477.649 4.135 0 50 JIAA Cc1nc(O)c(C(=O)Nc2cccc(Oc3ncc(Br)cn3)c2)cc1Br 1775997205 BVKUXEKBTNQCCI-UHFFFAOYSA-N 480.116 4.455 0 50 JIAA COCc1cccc(-n2cc([C@H](C)NC(=O)[C@]3(NC(=O)OC(C)(C)C)CCC(C)(C)C3)nn2)c1 1875337830 GXOFHUREBRMBSW-GKVSMKOHSA-N 471.602 4.065 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1 1088883 HYVAPLLUTZPKBI-UHFFFAOYSA-N 488.569 4.474 0 50 JIAA c1ccc(Cn2nnnc2SCc2ccc(CSc3nnnn3Cc3ccccc3)cc2)cc1 2870396 JWOCGRBCJRYHGD-UHFFFAOYSA-N 486.630 4.341 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccccc2)cc1Cl 2891229 FDBGZQVRRGPDLL-GOSISDBHSA-N 472.994 4.417 0 50 JIAA CCOc1ccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)cc1 2910479 RCKFUWNSLIEHIK-UHFFFAOYSA-N 468.678 4.126 0 50 JIAA CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5706844 YUEGQHAZMUWZEV-GOTSBHOMSA-N 452.551 4.206 0 50 JIAA C[C@@H](Cc1ccccn1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 11912761 AROMVBQVFXTTBL-SFHVURJKSA-N 464.573 4.451 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O 12150814 CUHYZBQIBKOKPK-QHCPKHFHSA-N 493.648 4.141 0 50 JIAA O=C(c1ccc(N2CCC(NCc3nnc(-c4ccccc4)[nH]3)CC2)cc1)N1CCc2ccccc2C1 12509883 JDVYHUWDSWNFDH-UHFFFAOYSA-N 492.627 4.429 0 50 JIAA Cc1cccnc1CN1CCN(C(=O)C2CCN(c3nc(C)c4cc(C(C)C)ccc4n3)CC2)CC1 23128873 RROSBINLLIYPDP-UHFFFAOYSA-N 486.664 4.326 0 50 JIAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2ccccc2)CN1Cc1cccc(Cl)c1 32576629 BTYIZIMFOQEZQO-RPBOFIJWSA-N 492.019 4.160 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)c(C)c1 169760327 XVXOEJDNIHIEBW-DEOSSOPVSA-N 450.970 4.387 0 50 JIAA COc1ccccc1-c1nc2n(n1)[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 170620148 BMWGCAMWOARBMO-HSZRJFAPSA-N 474.318 4.462 0 50 JIAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCCc1ccc(F)cc1 253471119 MCLWFPZVRAZBBB-FQEVSTJZSA-N 475.472 4.247 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@H](NCc1ccccn1)CC3 299770121 LSQWBUJEBFVJHM-QGZVFWFLSA-N 450.995 4.396 0 50 JIAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCC[C@H]([C@H]2C[C@H](N)CCO2)C1 1775988925 RHZYLRPXAZMTNW-AQOAWAETSA-N 465.425 4.083 0 50 JIAA Cc1cc(C)c(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)Cl)cc2)c(C)c1 1080273 WJBJJDVUDRBYML-UHFFFAOYSA-N 453.902 4.486 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1119302 KIUOZRIJJLOBJL-UHFFFAOYSA-N 466.893 4.461 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2981753 SJTPKJIEHWXESG-UHFFFAOYSA-N 484.643 4.416 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 3613187 JDQQFFOWCHUAIJ-UHFFFAOYSA-N 463.603 4.077 0 50 JIAA Cc1ccc2nc(CSc3nnc(NC(=O)c4cccc(Br)c4)s3)cc(=O)n2c1 8860269 HOEUZIYEXBHIAC-UHFFFAOYSA-N 488.392 4.162 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1OC 9046691 UMMIXMGXMYEEQN-NRFANRHFSA-N 493.560 4.374 0 50 JIAA CCN(CC)CCC(=O)N1CCC[C@H](c2nc(SCCOC)ncc2-c2cccc(OC)c2)C1 11970080 XZTNZOKJOUNICH-NRFANRHFSA-N 486.682 4.329 0 50 JIAA COc1cc(CC(=O)N2CCC(n3c([C@@H]4CCCO4)nc4ccccc43)CC2)cc(OC)c1OC 12240505 OVAMTTSLAURKSQ-QFIPXVFZSA-N 479.577 4.320 0 50 JIAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cccc(-c4ccco4)c3)CC2)C1=O 14742913 QGCPXYMPYFASKS-UHFFFAOYSA-N 473.573 4.392 0 50 JIAA O=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c1 14884358 DSLMCBQZQIZKPL-HSZRJFAPSA-N 462.525 4.378 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N(Cc3c(C)nn(C)c3C)C(C)C)CCC(=O)N2)cc1 14994077 LFHOHPUDUPBHJN-RUZDIDTESA-N 456.656 4.168 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3C2=O)cc1 14998751 NKDXMJIWURXTDY-UHFFFAOYSA-N 475.976 4.467 0 50 JIAA COc1ccccc1N1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)/C=C/c2ccccc2)CC1 253369948 KJSWRXSAKVWKSA-WGMOFLRTSA-N 473.617 4.217 0 50 JIAA CCOC(=O)C1=NO[C@@]2(C(C)=O)[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257355486 AXLCQADHHYRVGY-OBIJWCRRSA-N 471.594 4.384 0 50 JIAA COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c(OC)c1OC 727713283 CHNXKXMCUYYEDQ-QHCPKHFHSA-N 461.514 4.139 0 50 JIAA COc1ccc([C@@H](CC(=O)NC[C@@H](O)c2cccc(O)c2)c2ccc3cccnc3c2O)cc1 1848443162 XRUZDZAYEILNCL-DNQXCXABSA-N 458.514 4.026 0 50 JIAA CC(C)c1ccc(OCCNC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1 1875349937 UIVPEQRQZXANPZ-FQEVSTJZSA-N 485.592 4.480 0 50 JIAA COc1cccc(C[C@H](NC(=O)C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c2cccc(OC)c2)c1 1875350230 FRBWDPLQLLBJFD-IZZNHLLZSA-N 498.583 4.344 0 50 JIAA COC(=O)c1csc(-c2cccc(CNS(=O)(=O)c3cc4cc(F)ccc4s3)c2)n1 2325877290 NXCFLJHPQVRDOA-UHFFFAOYSA-N 462.549 4.429 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCCC2 919725 USYUAOFZCZJSKC-NHYWBVRUSA-N 479.484 4.428 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccc(C)cc2)cc1 1140122 FQRHRTHBPQAWCT-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 1149571 YMXHEIHLKSLCMI-UHFFFAOYSA-N 466.559 4.390 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)sc2c1CCCC2 2775949 SOKJZGSUNGNRJU-UHFFFAOYSA-N 481.603 4.364 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2C)cc1 2859380 HNAMIKNMEVLIRP-UHFFFAOYSA-N 452.580 4.402 0 50 JIAA CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12 8589497 VFSLPNVKMMJIGU-UHFFFAOYSA-N 480.413 4.392 0 50 JIAA O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 9290396 ZTPHQWNYMYQUTB-UHFFFAOYSA-N 455.967 4.103 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)NCCc3nc4cc(Cl)ccc4[nH]3)CCC(=O)N2)cc1 11841881 IEMWSEGFUNAWAB-XMMPIXPASA-N 471.026 4.269 0 50 JIAA O=C(C(c1ccccc1)c1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 12149420 MVVRFRXAQFLEPC-AREMUKBSSA-N 494.639 4.191 0 50 JIAA COc1cccc(C[C@H](C2CCN(Cc3cccc(OCCO)c3)CC2)N(C)C(=O)c2ccco2)c1 12166920 AAYJXRPXURAJKY-HHHXNRCGSA-N 492.616 4.255 0 50 JIAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CC(C)C)cc1 14749695 WUPSWQGAWSCPQT-UHFFFAOYSA-N 465.594 4.159 0 50 JIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14750097 CLQUYJATBQCJJA-UHFFFAOYSA-N 460.578 4.006 0 50 JIAA O=C(C1CCCCC1)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 14982812 QCJOSQVVKRQNCK-UHFFFAOYSA-N 462.638 4.354 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1 16400064 LPCBIDBPMLJMEX-UHFFFAOYSA-N 471.442 4.352 0 50 JIAA COC(=O)c1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CCC3)cc1 55505488 HUQJRBIFEGKFDL-UHFFFAOYSA-N 463.559 4.004 0 50 JIAA CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)c1 1857530634 IWBOTLVAIRHZRY-UHFFFAOYSA-N 462.999 4.403 0 50 JIAA CCCN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 1875335205 WJIWYPSPMPYYIK-WZONZLPQSA-N 479.404 4.445 0 50 JIAA CCc1ccc(Cn2nnc(-c3nc(CCC(F)(F)F)nn3CC3CCOCC3)c2C)cc1 1875348045 GRALSDCCNRBQKB-UHFFFAOYSA-N 462.520 4.377 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 1164124 IDUIYMSDMRHIPX-UHFFFAOYSA-N 476.904 4.407 0 50 JIAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 1446579 XFJPYLNUIDGPTJ-MRXNPFEDSA-N 460.770 4.106 0 50 JIAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 9096128 GBWIQYBJHPNOGF-FPAXGFGJSA-N 471.896 4.178 0 50 JIAA Cc1ccc(CN2CC[C@@H](CNC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)C2)cc1 9686365 JTDVOOWYOMRNCY-QFIPXVFZSA-N 475.662 4.368 0 50 JIAA COc1ccc(CN(Cc2cccnc2)C(=O)Cc2ccsc2)cc1OC[C@@H]1CCOC1 11791084 RYIRBRUDMVNODT-JOCHJYFZSA-N 452.576 4.339 0 50 JIAA COc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(C(=O)CCn3ccc(C)n3)CC2)c1 11869756 SGGJDDKNUDKSEX-UHFFFAOYSA-N 473.499 4.472 0 50 JIAA C[C@@H](C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1n[nH]c(=O)c2ccccc12 11881833 XTKPUCZHHSWVIJ-LJQANCHMSA-N 492.583 4.331 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(Cc1cc(F)c(F)c(F)c1)C2 11910259 XGNDBKPBPUHCRZ-UHFFFAOYSA-N 496.532 4.311 0 50 JIAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc1O 11964106 VYQGAIDGSQKLBT-RPBOFIJWSA-N 462.546 4.027 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@H](NCCCn1ccnc1)CC3 12150948 QXXDCKKCLSWMTF-GOSISDBHSA-N 468.026 4.088 0 50 JIAA Cc1csc(SCC(=O)N2CCC[C@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)n1 12330691 RVXATNGXALXCAH-IRXDYDNUSA-N 464.682 4.319 0 50 JIAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C1CC(C)(C)CC(C)(C)C1)CC2 14530529 WCQMVIQYJQOAPM-UHFFFAOYSA-N 470.658 4.322 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N(C)C(=O)Cn1cccn1 14880232 OMMMHRCYPKKRDE-VWLOTQADSA-N 479.024 4.467 0 50 JIAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 14974252 INQUAWSXFHSBMF-RPLLCQBOSA-N 488.584 4.350 0 50 JIAA CCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1Cl 17861221 GGZWUNCXMLNRFK-OKILXGFUSA-N 487.405 4.442 0 50 JIAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1ccccc1Cl 20455812 OGBNTIKNNDFVHM-OZXSUGGESA-N 464.009 4.398 0 50 JIAA CCCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3cccc4ccccc34)C2)CC1 20995418 MUIIXPRGTANJJN-VPUSJEBWSA-N 450.671 4.115 0 50 JIAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229896703 QPQIOLDMZCIALO-XUJYPJAKSA-N 486.531 4.357 0 50 JIAA Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 245226108 IOFCYRHNODJGOY-JTYVBTRNSA-N 481.390 4.429 0 50 JIAA CC(C)Cn1nc(CC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c2ccccc2c1=O 888105526 KXDOKDAAKBYXEM-UHFFFAOYSA-N 462.525 4.282 0 50 JIAA COc1cc(-c2nc(-c3ccc(OC)c(OC)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526465 IENRZSVDTVGMKK-UHFFFAOYSA-N 450.447 4.109 0 50 JIAA COc1ccccc1C[C@](C)(CO)NCc1coc(-c2ccc(I)cc2)n1 1875316977 KCBRFTPZWXSCMX-OAQYLSRUSA-N 478.330 4.038 0 50 JIAA Cc1ccc(F)c(C(=O)N(Cc2ccc(F)cc2)Cc2cn(Cc3ccc(C(=O)O)o3)nn2)c1 1875356783 XBYWMEDJPPPKBD-UHFFFAOYSA-N 466.444 4.047 0 50 JIAA CCOC(=O)c1c(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)sc2c1CCCC2 1211317 LGWLLMGVEBFTOY-ATVHPVEESA-N 470.572 4.479 0 50 JIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1 1896045 RKGYWYNISNLIQI-UHFFFAOYSA-N 495.586 4.307 0 50 JIAA CCOC(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 2362417 FUKQRVFYIGUWGU-ZDUSSCGKSA-N 494.354 4.342 0 50 JIAA Cc1cc(C)c(S(=O)(=O)n2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)c(C)c1 2539210 FKFFMEHZWLQPKM-FQEVSTJZSA-N 486.590 4.324 0 50 JIAA in-vitro CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCc1ccc(OC)cc1 2882160 QRNJQRZTIUZJRB-LJAQVGFWSA-N 480.520 4.110 0 50 JIAA O=C(/C=C/c1ccccc1Cl)NC[C@H]1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1 11965001 NBLLCHVTBYRZRO-TYOLEZHBSA-N 456.945 4.463 0 50 JIAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CCn1ccc(C)n1)C2 11978921 LABQRGSLORSEGO-UHFFFAOYSA-N 455.942 4.340 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC2(CC1)C[C@H]2C(=O)Nc1ccc2c(c1)OCO2 11995461 PELOOHPJDAVFGW-QHCPKHFHSA-N 486.572 4.028 0 50 JIAA COc1ccc2cc([C@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NCC(C)C)c3=O)ccc2c1 12036561 YVANQYLUJUZKKI-SFHVURJKSA-N 463.578 4.468 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCC3CCN(C(C)C)CC3)c21 12452228 FDRUNQOJNOZGGK-UHFFFAOYSA-N 483.657 4.052 0 50 JIAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C1=O 14531033 PCBCISMNNRWCEF-UHFFFAOYSA-N 475.511 4.447 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1 14970920 ICYVAQLNXUSGKD-UHFFFAOYSA-N 471.601 4.454 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2)cc1 15821263 NLYPBGAJOQCDKE-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCc3nc4ccccc4s3)CC2)cc1 20780015 VNLUMRTTZRBPKM-UHFFFAOYSA-N 457.603 4.380 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCN(Cc3cccc(F)c3)CC2)(Cc2cccc3ccccc23)N1 23129059 UHMIKDKGTCZOST-GDLZYMKVSA-N 473.592 4.295 0 50 JIAA O=C1c2cccc(N3CCN(Cc4cc(F)ccc4F)CC3)c2C(=O)N1CCc1cccc(F)c1 200555736 MQZCOKSIRWAVEE-UHFFFAOYSA-N 479.502 4.265 0 50 JIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 239038392 DBWUIZGNBARRLJ-YZXQVSHGSA-N 481.596 4.223 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cccc(O)c2)cc1OC 263586183 QYSUOAFGPZTHRT-MRXNPFEDSA-N 460.438 4.329 0 50 JIAA biogenic CC(C)(C)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1 1441049835 XSASHOAUCJDHOG-UHFFFAOYSA-N 455.407 4.438 0 50 JIAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1 939618 ZIRSXGBWBGHWEO-INIZCTEOSA-N 460.770 4.106 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1232115 GDQKKCLTPUDRIH-KRWDZBQOSA-N 473.813 4.366 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)cc1OC 2875301 ABBLPDHAYORTMB-UHFFFAOYSA-N 462.474 4.059 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 8425275 OWOMUGNOLFTDBP-ZNQKWNQWSA-N 487.408 4.414 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1 8682827 JKUBZRSZNJTAAA-JOCHJYFZSA-N 479.558 4.174 0 50 JIAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9804815 OYFMKXFTGLZGJI-UHFFFAOYSA-N 468.550 4.444 0 50 JIAA CN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1cc(Cl)ccc1Cl 12653708 OOEUVJWPJOPPSH-UHFFFAOYSA-N 452.157 4.015 0 50 JIAA COc1cccc(CCNc2ncnc3sc(C(=O)N(C)[C@@H](C)c4ccon4)c(C)c23)c1 14977609 IKZLSPYHVQEAPB-HNNXBMFYSA-N 451.552 4.484 0 50 JIAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C/C=C/c2ccccc2)CC1 19782502 ZSOLHRIKOMGLNF-UXBLZVDNSA-N 467.569 4.074 0 50 JIAA COc1ccc(OCC(=O)N2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1 19789971 AIPVXZULJMIEAC-UHFFFAOYSA-N 476.573 4.006 0 50 JIAA CC(C)(NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1CC1 39165823 JHXHPPOYVOMYCD-QFIPXVFZSA-N 450.535 4.063 0 50 JIAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4cccnc4)c3)CC2)c1C 55252932 CKTICJRJJLTBRL-UHFFFAOYSA-N 458.606 4.220 0 50 JIAA COc1ccc2oc(=O)cc(C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)c2c1 824528294 UEUAGMWXVBWIMK-UHFFFAOYSA-N 486.318 4.287 0 50 JIAA biogenic Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H](NC(=O)Cc1nc(-c2ccsc2)oc1C)C(=O)O 2325876813 BSNXCWIQSOUIHB-OAQYLSRUSA-N 468.510 4.138 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 877059 IDJAQTUGEOBTEQ-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCC2 919717 NCNIWAPIKKFPGN-HZMBPMFUSA-N 465.457 4.038 0 50 JIAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 995075 KLCDGGLWNVBHJR-QFIPXVFZSA-N 462.531 4.227 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1 2876371 UZRAGGICZAUGQN-UHFFFAOYSA-N 464.465 4.337 0 50 JIAA CC[C@@H](C)n1cc(C(=O)NCc2ccc(Cl)s2)c(=O)c(C(=O)N2CCCCCC2)c1 12001787 UXPOJOCKURRHII-OAHLLOKOSA-N 450.004 4.480 0 50 JIAA Cc1nc(N2CCC[C@@H](C(=O)NCc3cc4ccccc4s3)C2)nc2cc(S(C)(=O)=O)ccc12 12098954 DOFGZPBYZIODLK-GOSISDBHSA-N 494.642 4.089 0 50 JIAA CC(=O)Nc1cccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2C)c1 12379774 MIPDSSZNNLNWPK-UHFFFAOYSA-N 471.586 4.438 0 50 JIAA COc1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)c1 14751706 YTXVDJIEZRIMQT-UHFFFAOYSA-N 484.600 4.132 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CSc2nc(C)cs2)O3)n1 15072831 QAQSTGBZVQSMBP-AWEZNQCLSA-N 479.052 4.496 0 50 JIAA Cc1ccc2c(CC(=O)N3CCC[C@H]4CN(C(=O)CCc5ccccc5)CC[C@@H]43)cc(=O)oc2c1 43630368 WIZYOGJCEVJANI-DHLKQENFSA-N 472.585 4.116 0 50 JIAA CCOC(=O)C1=C(CN2CCCC[C@H]2c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 252430820 LZKPPLWELVQRAT-OZXSUGGESA-N 493.604 4.240 0 50 JIAA Cn1nccc1[C@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253399607 DCYYTTSXDMDJKG-SFHVURJKSA-N 473.529 4.139 0 50 JIAA biogenic Cc1cncc(-c2cn(Cc3ccc(C(=O)N[C@H](CCC(=O)O)c4ccccc4)cc3)nn2)c1 1875354501 YEYGZGQZJCENGH-HSZRJFAPSA-N 455.518 4.033 0 50 JIAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 1119626 ZPVXVSXUBYVQMM-HXUWFJFHSA-N 478.332 4.202 0 50 JIAA CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 1129117 QBPCVSQSWIOFIZ-UHFFFAOYSA-N 494.404 4.274 0 50 JIAA O=C(NCCCCNC(=O)c1ccccc1Br)c1ccccc1Br 2096227 AHVYZBFNLRRHII-UHFFFAOYSA-N 454.162 4.152 0 50 JIAA CC(C)(C)OC(=O)CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2389800 NLQIBSKINOPHNA-FQEVSTJZSA-N 457.548 4.053 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2495152 VFLGDFBZSNCDKQ-JAORQVBISA-N 487.408 4.414 0 50 JIAA Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(Cl)cc1 2749297 TUFSWZKVVGZALC-UHFFFAOYSA-N 482.953 4.089 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc(C(F)(F)F)c1 2813924 LFCQAJRJWHFTEC-UHFFFAOYSA-N 498.951 4.314 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 2979880 DOOWVCBCHQOVFW-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8444695 IPYYNQWEJQLKJT-IMJJTQAJSA-N 473.293 4.215 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCC4CCCCC4)C3)c2C1=O 12217169 VCVOOPBKPPLEHC-PKOBYXMFSA-N 480.634 4.413 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 14741693 FGQREMHISJEJNH-JOCHJYFZSA-N 483.641 4.389 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)CCO3)C1 14882807 WKEGTOOXNMNABS-XMMPIXPASA-N 495.664 4.179 0 50 JIAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3CCC(C)CC3)c2)c1 14969674 OLUVKEPDNDMHDF-UHFFFAOYSA-N 487.600 4.016 0 50 JIAA Cc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2ncnc(N[C@H]3CCOC3)c12 15001978 QGFJIXANUKFNDL-INIZCTEOSA-N 491.539 4.182 0 50 JIAA Cc1cc(C(F)(F)F)n(C[C@H](C)CNC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n1 20617091 UMTIUFPDADCHBR-MRVPVSSYSA-N 453.412 4.243 0 50 JIAA CCCCCCNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1cc(OC)c(OC)c(OC)c1 248244411 GGSSOHAHFTZPNA-HQCZVFHSSA-N 462.631 4.077 0 50 JIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1cccc(Cl)c1F)CC(=O)O3 252478286 AIHSKKQRKPLKGX-INIZCTEOSA-N 457.885 4.266 0 50 JIAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)N[C@H]2CCc3ccccc3NC2=O)OCO4)cc1 1857526331 ARZAILABCHTOBV-QFIPXVFZSA-N 484.508 4.449 0 50 JIAA O=C(C1CC1)N1CCc2ccc(S(=O)(=O)N[C@@H](CCc3ccccc3)c3ccccn3)cc21 1875317221 SAVWXJNQQYZYEJ-DEOSSOPVSA-N 461.587 4.033 0 50 JIAA CCC(CC)C(=O)NCc1cn(-c2ccccc2C(=O)N2Cc3ccccc3OC3(CCC3)C2)nn1 1875343285 HBZOZOVRVICHBI-UHFFFAOYSA-N 487.604 4.277 0 50 JIAA CCOCCCCn1c(-c2ccc3c(c2)NC(=O)[C@@H](C)O3)cs/c1=N\c1ccc(C(N)=O)cc1 2325709744 ACZABLOIEJLPQK-NPZTXGTLSA-N 480.590 4.084 0 50 JIAA O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 854159 DTOFFZNUNBZENC-UHFFFAOYSA-N 456.545 4.004 0 50 JIAA aggregator CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)=O)cc2)c2ccc(C)cc2)cc1 1018056 LVCZSZIGCXDWNJ-UHFFFAOYSA-N 466.559 4.430 0 50 JIAA COc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 1197847 MEQRDNNYIFFMMY-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 1200327 BYWWQNCJPUOAPF-UHFFFAOYSA-N 458.967 4.221 0 50 JIAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1 2147542 XUMGJDGHFLAITK-UHFFFAOYSA-N 469.129 4.356 0 50 JIAA COc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 2978372 BYXJVWDRYARVGO-UHFFFAOYSA-N 472.994 4.477 0 50 JIAA COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)cc1 2980156 XYYNXMZRIIQNIP-DEDYPNTBSA-N 489.480 4.285 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)NC(=O)N1 9472436 QTIFYGQOEGZFJN-IVCQMTBJSA-N 472.545 4.442 0 50 JIAA O=C(Nc1ccc(N2CCC(N[C@@H](CCn3ccnc3)c3ccccc3)CC2)cc1)c1cnccn1 12151033 BUDRWBWXTLQOMO-SANMLTNESA-N 481.604 4.315 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CCC(F)(F)F)CC2)[C@H]1OCc1cccnc1 12212183 WNASUAILHAQJKU-RPWUZVMVSA-N 489.538 4.451 0 50 JIAA COCc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)o1 12213161 QYQXYUIONIVZHB-XMMPIXPASA-N 461.562 4.057 0 50 JIAA CC(C)Cn1cc(C(=O)N(C)Cc2nc3ccccc3s2)c(=O)c(C(=O)N2CCCCCC2)c1 14974169 IIYNCQLDQZNZTK-UHFFFAOYSA-N 480.634 4.402 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O 15068246 UZWMIQALYSNJCE-UHFFFAOYSA-N 491.632 4.114 0 50 JIAA CCCCc1nc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c[nH]1 15070595 XDPWLVFOILPYTO-XMMPIXPASA-N 451.659 4.089 0 50 JIAA CCCN(CC1CC1)C(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 20905477 CXOZMCMOTINUJP-UKILVPOCSA-N 462.078 4.292 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 138080215 SWIKMMFFIIJRSK-YDLHNXBPSA-N 470.356 4.041 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12 238881827 BKHDLVDPPNPVOY-IAKHHDKESA-N 466.609 4.176 0 50 JIAA Fc1cc(-c2noc(-c3cc(Cl)ncc3OCC(F)(F)F)n2)ccc1Cn1cncn1 1875333409 SNAUUDZMVAAPJX-UHFFFAOYSA-N 454.771 4.172 0 50 JIAA C[C@@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)Nc1cc(Br)c2cn[nH]c2c1 1875349629 GBAZGZBOFOGUTL-MRVPVSSYSA-N 456.127 4.389 0 50 JIAA Cc1ccc(-n2ncc(NC(=O)N3CCN([C@H](C)C(=O)N4CCCCCC4)CC3)c2C(C)C)cc1 2325828346 FCVTZASXIJHSIF-JOCHJYFZSA-N 480.657 4.245 0 50 JIAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCc3cc(O)c(C)cc3C1)C(=O)OC2 2325853180 GQVZZFXQBCLVTD-PJQLUOCWSA-N 465.546 4.248 0 50 JIAA CCCCNC(=O)/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccco1 2814389 IGQWUHHWEXRTHS-XLNRJJMWSA-N 482.558 4.043 0 50 JIAA CC[C@H](C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 8613900 KAQDWGCBQKQCTK-HSZRJFAPSA-N 459.546 4.474 0 50 JIAA O=C1c2cccc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2C(=O)N1C[C@H]1CCCO1 11785785 XALLKQWLQBSGFQ-RUZDIDTESA-N 481.596 4.451 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)Cc1c(F)ccc(F)c1F)C2 11790581 QXTNHCMBPPFSNZ-UHFFFAOYSA-N 471.454 4.004 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)[C@@H](OC)c3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11982779 OSQKQCFAOARWJV-NVQXNPDNSA-N 483.634 4.008 0 50 JIAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N2CCC(Sc3ccc(F)cc3)CC2)c1 12035702 ZEYNWJHILINBRK-UHFFFAOYSA-N 496.608 4.385 0 50 JIAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)[C@@H]1CCCO1 12167566 ZORRFRDYUCLDPY-QHCPKHFHSA-N 462.546 4.483 0 50 JIAA COCc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)o1 12213164 QYQXYUIONIVZHB-DEOSSOPVSA-N 461.562 4.057 0 50 JIAA Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12513048 RVXKVRHCERGIEJ-NRFANRHFSA-N 476.620 4.344 0 50 JIAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 13153044 AJNYBWGJDCFVOJ-HDICACEKSA-N 489.355 4.417 0 50 JIAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 14092335 SAGDZOAJUKOHEL-OAHLLOKOSA-N 483.663 4.099 0 50 JIAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1ccc(OCCO)cc1)CC2 14882337 DDNWYVLYMLKAKA-SANMLTNESA-N 462.634 4.288 0 50 JIAA CC(C)CNC(=O)c1cc2cc(C3(O)CCN(Cc4cccn4-c4ccccn4)CC3)ccc2o1 14978015 JTGMZZTUVCNZAQ-UHFFFAOYSA-N 472.589 4.488 0 50 JIAA COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OC 16115302 LUSAARNWKWEGAD-OVCLIPMQSA-N 451.704 4.213 0 50 JIAA CCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 16448738 FQOCQAWFXGCNGE-GFCCVEGCSA-N 480.327 4.034 0 50 JIAA COCC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)cc2nc(-c3ccccc3)n(C)c12 104515891 BOMITTVZFBJLER-PWRODBHTSA-N 470.573 4.157 0 50 JIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 195429842 DBWUIZGNBARRLJ-QMKGEDCESA-N 481.596 4.223 0 50 JIAA CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H](CNCC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 1875351851 LICFQOJUSMYWNY-NRFANRHFSA-N 499.055 4.113 0 50 JIAA Cc1nc[nH]c1C(=O)NC[C@@H](NC(=O)c1cncc2c1CCCC2)c1ccc2ccccc2c1 1875361564 VLFUHJJQJKQVFM-XMMPIXPASA-N 453.546 4.046 0 50 JIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633255 WCGCPISXLHHTDM-UHFFFAOYSA-N 490.512 4.443 0 50 JIAA Cc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 855892 PWRHTIORZBAJPA-UHFFFAOYSA-N 466.378 4.391 0 50 JIAA CC(=O)N1CCc2nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c3c(C(F)(F)F)c2C1 1430546 ZUJODKDDAFZBRP-UHFFFAOYSA-N 452.433 4.193 0 50 JIAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 1439663 XNFYPXLFPZOBFS-UHFFFAOYSA-N 460.559 4.263 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 2176123 JMVLUUTURQXCSY-UHFFFAOYSA-N 480.961 4.174 0 50 JIAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Cl)s3)c3ccccc32)cc1OC 2853404 DREUZNJLPZVVAM-QHCPKHFHSA-N 457.935 4.426 0 50 JIAA COc1ccc(/C=C/C(=O)N2CCC(Oc3cccc(CN4CCSCC4)c3)CC2)cc1 11972682 VPAIJLKTJASUOH-JXMROGBWSA-N 452.620 4.327 0 50 JIAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc5ccccc45)c(=O)n32)cc1 12294048 KYXHEVJVGAUREB-MKWGYRPRSA-N 498.604 4.349 0 50 JIAA COc1cccc2c1OCCCN(C(=O)c1cn(C3CCCC3)cc(C(=O)N3CCCCC3)c1=O)C2 12456724 ITKLZQGAADMBHX-UHFFFAOYSA-N 493.604 4.023 0 50 JIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14746240 OJJWAJPFWVWFSO-UHFFFAOYSA-N 464.591 4.124 0 50 JIAA Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1 20241318 YNUOPYYIZFHGGT-UHFFFAOYSA-N 478.662 4.126 0 50 JIAA COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758830 AYEZOPXGEWCWJS-DEOSSOPVSA-N 492.551 4.102 0 50 JIAA O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1 263640109 XXKBVKDLKMNMKV-UHFFFAOYSA-N 461.676 4.264 0 50 JIAA COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414201 RIUFCGCUOIQURT-OAQYLSRUSA-N 488.540 4.053 0 50 JIAA Cc1cc(-c2noc([C@H](C)NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)n2)ccc1F 475242817 PSMDBDQTMNXRMZ-AWEZNQCLSA-N 472.480 4.329 0 50 JIAA O=C(CCCc1nc(-c2ccco2)no1)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942511 WGWHXUNMMCTSHQ-NRFANRHFSA-N 470.529 4.208 0 50 JIAA Cc1nc([C@H]2CCCN(C(=O)c3sccc3-c3ccc(F)cc3)C2)oc1C(=O)N1CCOCC1 1875268214 NWSFAGZDNGGVMR-SFHVURJKSA-N 483.565 4.343 0 50 JIAA O=C(c1ccccc1)N1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1 825546 ZUPGHKKHKOINAJ-UHFFFAOYSA-N 479.462 4.013 0 50 JIAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCSCC4)c(Cl)c3N2)cc1OC 867121 MWAZCAQGTUFNDI-DOMZBBRYSA-N 490.935 4.403 0 50 JIAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1 1073123 BAUHBPQFZZJUBK-UHFFFAOYSA-N 451.759 4.351 0 50 JIAA COc1cccc(NC(=S)N[C@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)c1 1171028 HWJDYIJCRLQASY-KRWDZBQOSA-N 492.812 4.125 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1Cl 2861897 GEABFCPJYQGRPK-UHFFFAOYSA-N 487.803 4.151 0 50 JIAA Nc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)s1 2889644 WYHNPZABXYGVBJ-UHFFFAOYSA-N 488.645 4.192 0 50 JIAA aggregator Cc1ccn(CC(=O)NCc2nnc(SCc3ccccc3Cl)n2Cc2ccccc2)n1 12509846 VCWIXWWIHIXRRT-UHFFFAOYSA-N 466.998 4.093 0 50 JIAA CC(=O)N1CCC(N2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)CC1 14880306 GGBCNZCFFYDNGR-QFIPXVFZSA-N 493.629 4.336 0 50 JIAA Cc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c(C)c1 96562023 KJVVIVGXRPKASJ-SANMLTNESA-N 453.586 4.343 0 50 JIAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@H]3C2=O)cc1 252430806 LCRTZITZJGNXKP-POQOAFDUSA-N 485.323 4.093 0 50 JIAA CN(Cc1nnc(-c2ccccc2)o1)C1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1 299767375 RDZWVMIKYXUWBI-UHFFFAOYSA-N 459.594 4.002 0 50 JIAA 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JIAA CCOC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CN(C)CC4)sc2c1CCCC2 6385943 MOWPHKHHAPYUII-UHFFFAOYSA-N 470.620 4.236 0 50 JIAA CC(C)c1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(F)cc3)n2C)cc1 9304301 XSBFBHRMXRTAND-UHFFFAOYSA-N 455.559 4.380 0 50 JIAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 11787795 PYDUACUQYLFISQ-QHCPKHFHSA-N 457.574 4.055 0 50 JIAA CC(C)C(=O)N1CCN(CCOc2ccc(CN(C)Cc3ccc4ncccc4c3)cc2)CC1 12099214 YACBPQLJIYSWER-UHFFFAOYSA-N 460.622 4.046 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)CC(C)C)c1 12211889 IRCUEVGCNRMAAL-QHCPKHFHSA-N 457.640 4.428 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCC1C2CC4CC(C2)CC1C4)CC3 12246751 BRJZOTGGWACFMD-BEUFSINWSA-N 460.647 4.421 0 50 JIAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCc1ccccc1 14744146 WHKIPNVHKBXWLL-VXQLYJCQSA-N 476.577 4.419 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1ccc(OC)c(OC)c1)CC2 14748704 AAHHZSSEZNGJMJ-UHFFFAOYSA-N 463.578 4.268 0 50 JIAA Cc1cccc2c(N3CCCC3)nc(CNS(=O)(=O)c3ccccc3C(F)(F)F)nc12 15007825 DPEYYPHEBLIYRZ-UHFFFAOYSA-N 450.486 4.036 0 50 JIAA CCC(CC)C(=O)N1CCC(Oc2cccc(CN3CCN(C(=O)c4ccco4)CC3)c2)CC1 15009085 ZMDZOKWOGBIOHE-UHFFFAOYSA-N 467.610 4.044 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1cccn1-c1ccccn1)CC2 15071010 ITEYUVSKOSKFKH-AREMUKBSSA-N 484.644 4.339 0 50 JIAA O=C(c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)N1CCN(Cc2ccccn2)CC1 20615937 WJLAPIYNWPPNMO-UHFFFAOYSA-N 471.508 4.459 0 50 JIAA Cn1nc(C(=O)Nc2ncc(Cl)cc2Cl)cc1C(=O)Nc1ncc(Cl)cc1Cl 20617750 QBASUOKRCHZGTF-UHFFFAOYSA-N 460.108 4.328 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NCc1ccc(F)c(F)c1)CC3 20999402 NGRTYDSSPPCITF-QGZVFWFLSA-N 452.530 4.021 0 50 JIAA C[C@@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 55073222 SXMQDXAODMVZRB-RPTCSZHISA-N 464.009 4.456 0 50 JIAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)[C@H](c2cccnc2)N2CCCC2)CC3)cc1 55576316 PQRBUIOZBVLYPK-GOTSBHOMSA-N 464.635 4.208 0 50 JIAA CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1 101151112 GPWXIRSATWWFCX-IUKKYPGJSA-N 474.648 4.307 0 50 JIAA Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cl)nc2c1CN(Cc1ccccc1)CC2 170626178 OKYGQLHPBZLKDF-UHFFFAOYSA-N 463.390 4.451 0 50 JIAA O=C(O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 299773913 GPYMKKZDLXMOHN-NZQKXSOJSA-N 459.993 4.357 0 50 JIAA COC(=O)C[C@H](c1cccc(Oc2ccccc2)c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089126 JRRMIYSZEWCYFS-HSZRJFAPSA-N 473.529 4.315 0 50 JIAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCCOc2ccc(Br)cc2)CC1 1775942491 SSLSZSAGXKDSQW-IYARVYRRSA-N 471.395 4.407 0 50 JIAA CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C(=O)NC[C@H](c2ccccc2)N2CCc3sccc3C2)C1 1875350026 YGURVLJZAOQQLX-FYYLOGMGSA-N 492.649 4.118 0 50 JIAA Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N(C)Cc1ccc(Br)s1 2325722023 KLAADSIOFORYSV-UHFFFAOYSA-N 452.349 4.028 0 50 JIAA CC[C@H](C)NC(=O)[C@@H](c1cc(C)on1)N(Cc1cc(C)ccc1F)C(=O)c1cnn(CC2CC2)c1 2325839567 XRVWYTANFHKHFO-BXKMTCNYSA-N 481.572 4.335 0 50 JIAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 709984 LNSMEFVLHIGTOO-UHFFFAOYSA-N 465.502 4.312 0 50 JIAA O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccc(I)cc1 947617 YFFPNAQBTSVQLP-UHFFFAOYSA-N 459.070 4.380 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)no1 1114383 LPCMORXQOBNQQG-NYYWCZLTSA-N 462.325 4.198 0 50 JIAA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C 1129394 XANCRSSGSPHSQC-QGZVFWFLSA-N 450.447 4.233 0 50 JIAA COc1ccc(F)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12 1424308 QDDVBXUOFNYENY-UHFFFAOYSA-N 462.877 4.313 0 50 JIAA COc1ccc(-c2noc(CN(C(=O)COc3ccc(Br)cc3)C(C)C)n2)cc1 9636634 MYKFZLQTJSVQNT-UHFFFAOYSA-N 460.328 4.324 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 9780263 VEXGXRZCZAWABV-JBLDHEPKSA-N 479.322 4.276 0 50 JIAA COc1ccc([C@@H](C)N(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)cc1 12245216 YTIUWHFYBVXJEG-GDJIYFAZSA-N 489.547 4.036 0 50 JIAA COCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)o1 14534607 PZKYJFCJNOMNNJ-UHFFFAOYSA-N 487.600 4.468 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(OC)cc3)cc12 14538633 SFRGILNDSPXEQQ-UHFFFAOYSA-N 468.554 4.075 0 50 JIAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]2N2CCOCC2)cc1 14997139 VPIPQWLDKLQNNT-SQJMNOBHSA-N 472.029 4.290 0 50 JIAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(C)=O)cc1)S(=O)(=O)c1ccccc1 16290936 FMONCNDQZGUJDE-UHFFFAOYSA-N 452.532 4.040 0 50 JIAA CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C 19892124 RCODOHJXYRWRMC-OIBXWCBGSA-N 454.567 4.212 0 50 JIAA COCCNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(C(F)(F)F)c1 52606432 CNSMWSCRGCETCP-PXNSSMCTSA-N 478.540 4.080 0 50 JIAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169774485 PUVJMGNVDMYWGQ-UUOWRZLLSA-N 476.552 4.023 0 50 JIAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 252517132 ANFRBLULAUNXFI-ZQDYSYBYSA-N 489.881 4.098 0 50 JIAA CC(C)CC[C@@H](NC(=O)C(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1)c1ccc(Cl)cc1 483363471 GLVGPDPDOIEKHI-HXUWFJFHSA-N 487.000 4.042 0 50 JIAA CC(=O)Nc1cccc(-n2cnnc2S[C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1 495475751 LDTXTNIQBBZCEO-IRXDYDNUSA-N 463.607 4.463 0 50 JIAA NC(=O)c1cc(-c2nc3ccc(C(F)(F)F)cn3c2-c2c(O)oc3ccccc3c2=O)ccc1O 888088653 KHUPSXBBTVXGPD-UHFFFAOYSA-N 481.386 4.304 0 50 JIAA Cc1c(Br)cccc1C[C@@H](CO)CNC(=O)Cc1ccc(F)cc1Br 1875309244 AIFZBAJJIBBXOK-CYBMUJFWSA-N 473.180 4.169 0 50 JIAA CC(C)[C@@H]1CCc2c(sc3ncnc(NC[C@@](C)(O)Cn4cc(Br)cn4)c23)C1 2325862251 NVROOYCTVCZANM-ZUOKHONESA-N 464.433 4.274 0 50 JIAA C[C@@H]1CCc2c(sc3ncn(CCn4cnc5sc6c(c5c4=O)CC[C@@H](C)C6)c(=O)c23)C1 952598 SUSMDNMMGSRBPP-ZIAGYGMSSA-N 466.632 4.179 0 50 JIAA CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(I)cc2)n1 1067035 BHVIRROLKSPXCJ-UHFFFAOYSA-N 480.331 4.206 0 50 JIAA CC(=O)Nc1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(NC(C)=O)cc2)cc1 4771157 WZXFHANKHPXKPY-UHFFFAOYSA-N 468.558 4.107 0 50 JIAA CN(C)CCCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1 10233308 VRLINRWASMJBNC-UHFFFAOYSA-N 464.385 4.301 0 50 JIAA Cc1cc(C(=O)NCc2nnc3n2CCN(Cc2ccc(OCc4ccccc4)cc2)CC3)c(C)o1 12038481 FJKZXSJUFQWHPT-UHFFFAOYSA-N 485.588 4.055 0 50 JIAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccccc1-c1ccco1)CC2 14745964 OGWLLGWPSIIHDT-UHFFFAOYSA-N 499.611 4.359 0 50 JIAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)c1OC 14881927 LNOVLLKNQNKOJC-LJQANCHMSA-N 479.577 4.310 0 50 JIAA CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC 14988910 HCASEEVZWWXOSG-JLHYYAGUSA-N 485.628 4.247 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H](NCc1cc(F)cc(F)c1)CC3 15004253 BMKQJOGQFWTFRH-IBGZPJMESA-N 452.530 4.021 0 50 JIAA CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 16214150 FJBJVODRIBSTFZ-WQRHYEAKSA-N 478.573 4.141 0 50 JIAA O=C(NCCc1nnc2n1CCN(Cc1cccc(OCc3ccccc3)c1)CC2)C1CCCCC1 20774461 POOYBFIBHCQGIF-UHFFFAOYSA-N 487.648 4.154 0 50 JIAA O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 245255175 FXSIPIBKXVOZHF-SAZFAZNMSA-N 476.558 4.272 0 50 JIAA C[C@]1(O)CCOC2(CCN(C(=O)Cn3c(SC4CCCCC4)nc4ccccc43)CC2)C1 1704305500 RIEGDIFKFAKBLQ-DEOSSOPVSA-N 457.640 4.384 0 50 JIAA Cc1cc(C(=O)NCc2ccc(C(=O)NCCN3CCCC3)cc2)ccc1NC(=O)OC(C)(C)C 1875325841 VIFUDOLYVYXWKA-UHFFFAOYSA-N 480.609 4.098 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3C)C2)c1 1053020 IAANUWCRWVFTEB-XMMPIXPASA-N 483.615 4.297 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)cc1OC 1075538 UFGHMRICPJGQNG-UHFFFAOYSA-N 460.939 4.435 0 50 JIAA CC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1076715 GSLAHJGYYGNFGB-XQOSCOKLSA-N 479.532 4.385 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1446576 MZCFUSHRHQEVOK-KRWDZBQOSA-N 473.813 4.366 0 50 JIAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1 2982193 IYKXUHDVWUZSMR-UHFFFAOYSA-N 450.358 4.323 0 50 JIAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2)N1CCN(c2ccccc2)CC1 3011247 IFCZLDPAMCQEDK-PGRDOPGGSA-N 499.493 4.235 0 50 JIAA COc1ccc2[nH]cc(CCNC(=O)c3cn(C4CC4)c4c(OC)c(F)c(F)cc4c3=O)c2c1 9482602 ZAFAUDHYYFVNGN-UHFFFAOYSA-N 467.472 4.086 0 50 JIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3coc4ccccc4c3=O)CC2)n(C)n1 11841200 VNZUJBSKZYXONY-AREMUKBSSA-N 498.627 4.430 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)C1CCCCC1)C2 12149314 PLWIOEJRZLBGRC-UHFFFAOYSA-N 498.573 4.079 0 50 JIAA CCC[C@@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12150497 KWYJANOWDKSMFL-RDGATRHJSA-N 494.602 4.492 0 50 JIAA CCCN(CC1CC1)C(=O)c1c(CC2CCCC2)n(CCCN2CCCC2=O)c(C)cc1=O 12280015 RUKODALYULAAOW-UHFFFAOYSA-N 455.643 4.164 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)[C@H](c2ccccc2)C2CCCC2)CC3)CC1 12282256 QCPBDBHKDLTXFZ-JWQCQUIFSA-N 495.664 4.326 0 50 JIAA O=C(NCCc1nc(-c2ccccc2)cs1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 14986688 SUNSVPKJPWOZAV-UHFFFAOYSA-N 490.629 4.342 0 50 JIAA COCc1c(C(=O)NCc2cccc(F)c2)cnn1-c1nccc(-c2cc(C)sc2C)n1 15007414 JEJAGYLYEJGYFE-UHFFFAOYSA-N 451.527 4.223 0 50 JIAA Nc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2Cc2ccccc2)cc1 16293357 JDEGFPUHGZXXBV-UHFFFAOYSA-N 484.629 4.017 0 50 JIAA COc1ccccc1NS(=O)(=O)c1cc(OCC(=O)NC2CCCCC2)c(C)cc1Cl 16319996 LFLVZKBJHPTMCL-UHFFFAOYSA-N 466.987 4.286 0 50 JIAA O=C(c1scc2c1CCCC2)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19838097 XZQPTSMPKGXODE-DEOSSOPVSA-N 495.664 4.353 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 20782834 MRTWUVZRNMPVHK-SVEHJYQDSA-N 491.701 4.082 0 50 JIAA O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 35350988 OBHKTXQFSUEPLR-UHFFFAOYSA-N 464.421 4.457 0 50 JIAA Cc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1cccc(F)c1 170618324 NBSYANRJLNJLFO-QHCPKHFHSA-N 487.578 4.046 0 50 JIAA COc1ccccc1-c1nc2n(n1)[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 170620149 BMWGCAMWOARBMO-QHCPKHFHSA-N 474.318 4.462 0 50 JIAA CC(=O)c1ccc(OC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@@H]23)cc1 229810178 MGGJRQLYRZQVQO-DXHZJSNDSA-N 472.534 4.040 0 50 JIAA Cc1cc(C)n(CC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)n1 299787377 UTBOYMYHWFAIIS-VWLOTQADSA-N 465.569 4.468 0 50 JIAA COC(=O)C[C@@H](c1cccc(Oc2ccccc2)c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089127 JRRMIYSZEWCYFS-QHCPKHFHSA-N 473.529 4.315 0 50 JIAA Cc1oc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1CN1C(=O)c2ccccc2C1=O 1875279516 RFZGVPPFVFEINJ-UHFFFAOYSA-N 493.563 4.495 0 50 JIAA Cc1ccc(C2(CNC(=O)N=c3ccn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)[nH]3)CCC2)cc1C 1875327157 SISVTKSWZQGENA-OAQYLSRUSA-N 467.614 4.347 0 50 JIAA COC(=O)[C@@H]1c2ccccc2C2(CC2)CN1C(=O)[C@H]1C[C@]12CCc1cc(Br)ccc12 1875347265 SILXASOLXBSOAX-CZSZKKDXSA-N 466.375 4.441 0 50 JIAA O=C(O)[C@@]1(Cc2cn([C@H]3CC[C@@H](C(=O)NC[C@@H]4C(F)(F)C45CCCC5)CC3)nn2)CC=CCC1 1875357074 ZLICPGIDYSRZOT-USKVXJDGSA-N 476.568 4.305 0 50 JIAA CN(Cc1cccc(Br)c1OCC(C)(C)O)C(=O)c1ccc(-c2ccncc2)nc1 2325839799 FOVCJDCPBUOIPF-UHFFFAOYSA-N 470.367 4.328 0 50 JIAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)Cn3nc(C)cc3C)cc12 779973 BXPZTXRUOVIUGB-JOCHJYFZSA-N 461.562 4.428 0 50 JIAA CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccc(C)cc2)cc1 1132299 GLSRFRWSLJCRCG-HMAPJEAMSA-N 472.497 4.310 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)sc2c1CCCC2 1139683 TZJKESLVHDJYDT-UHFFFAOYSA-N 484.599 4.491 0 50 JIAA CCOC(=O)CCc1c(C)c2ccc(OCc3cc(OC)c(OC)c(OC)c3)cc2oc1=O 1156032 MUJYIHYEXRWYRJ-UHFFFAOYSA-N 456.491 4.202 0 50 JIAA CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(SC)c1 2841573 QVEVXRDSCKKZJC-UHFFFAOYSA-N 476.027 4.334 0 50 JIAA Cn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccc(Cl)cc1 2841810 IVRMOENTBYXJSH-UHFFFAOYSA-N 484.750 4.471 0 50 JIAA COC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2857289 UGJHTTFMDFHULH-KRWDZBQOSA-N 468.531 4.059 0 50 JIAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)C1=O 11964299 OLCVOCFBPHWZFV-XHCCPWGMSA-N 485.600 4.112 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12037505 YZQYWTHTIQGLAV-AMGIVPHBSA-N 473.598 4.402 0 50 JIAA O=C(C(c1ccccc1)c1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 12149419 MVVRFRXAQFLEPC-SANMLTNESA-N 494.639 4.191 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)CCCc1cccs1)C2 12726537 KVQNYXHUWLSOIQ-UHFFFAOYSA-N 477.586 4.018 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C3Cc4ccccc4C3)CC2)N1Cc1ccccc1 14534740 IQQSOKVHWVYCOG-UHFFFAOYSA-N 466.585 4.048 0 50 JIAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(OCc3ccccc3)cc2)CN1Cc1ccccc1Cl 20109449 DTPFEWVJFZPDOG-OZXSUGGESA-N 464.009 4.398 0 50 JIAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)ccc21 115620079 JBQSRNRLHMQFPR-ZJSXRUAMSA-N 470.573 4.479 0 50 JIAA COc1cc(OC)c([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1OC 253411730 PACQPCCCRLBLCL-DEOSSOPVSA-N 475.545 4.448 0 50 JIAA biogenic O=C(O)c1ccc(-c2csc3ccccc23)nc1N1CCC(N2CCC[C@H](CO)C2)CC1 299801669 ZUTQLCZNDNROOM-KRWDZBQOSA-N 451.592 4.335 0 50 JIAA Cc1ccccc1-c1noc(C)c1C(=O)N1CCN(Cc2nc(O)c3c(C)c(C)sc3n2)CC1 1875308859 BTVBPZUKRQSTQT-UHFFFAOYSA-N 477.590 4.244 0 50 JIAA O=C(c1ccco1)N1C[C@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360158 AFBNDAVZMDBQHR-KAYWLYCHSA-N 451.530 4.418 0 50 JIAA Cc1occc1C(=O)N1C[C@@H](CN=c2[nH]c(-c3cccnc3)nc3ccccc23)C2(CCC2)C1 1875361675 YWPFUTUQUSDRIS-HXUWFJFHSA-N 453.546 4.370 0 50 JIAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1O 1011373 LYHKNKRPCPKSSM-NVNXTCNLSA-N 485.274 4.381 0 50 JIAA COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(I)c3)cc2C1=O 1178597 HRRGSAPGEWEBFR-UHFFFAOYSA-N 498.276 4.353 0 50 JIAA COCCNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2948207 OLMPUPZJCRMEHY-UHFFFAOYSA-N 472.994 4.420 0 50 JIAA Cc1ncsc1CCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 11842147 JGMWYTXFSUZPKU-DEOSSOPVSA-N 476.646 4.401 0 50 JIAA CC[C@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11871322 IRDXNCLGJHAZTD-HSZRJFAPSA-N 461.031 4.260 0 50 JIAA CC[C@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12020902 UIJFRSSIKKOWIC-QFQXNSOFSA-N 483.996 4.093 0 50 JIAA O=C(c1ccccc1)[C@@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)C1 12042237 XIMVEBKLDROYQC-PBBNMVCDSA-N 490.575 4.277 0 50 JIAA Cc1c(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)sc2ncnc(N3CCCCCCC3)c12 14879788 YUCSUHWPSNKYTF-MOPGFXCFSA-N 477.634 4.191 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cc(OC)ccc3OC)n2)c1C1CC1 15005695 ZAWQJTKNMYASKT-UHFFFAOYSA-N 492.624 4.028 0 50 JIAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1CCN(CCO)CC1 19908821 WRHDRDKHVCODEV-AREMUKBSSA-N 469.629 4.255 0 50 JIAA CCOc1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)ccc1O 20256912 DIEMSBXWUBVYNX-UHFFFAOYSA-N 496.629 4.210 0 50 JIAA O=C(NCCc1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2)C1CCCCC1 23128975 ZJXFWTXCCRUBCM-UHFFFAOYSA-N 487.648 4.154 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1cc(C)ccc1C 55576264 YSUGFGFDVMPQTG-RLWLMLJZSA-N 457.574 4.275 0 50 JIAA COc1cc(OC)cc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)c1 225565155 OKLGVOAWXYJNOY-JOCHJYFZSA-N 497.935 4.457 0 50 JIAA CC1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1=O 229500949 ZKBXACJCXDKYAN-AWMLIUIVSA-N 468.604 4.263 0 50 JIAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1(N3CCCCC3)CCCC1)C2)c1cccs1 299769769 PZDBJNBUFFVOJU-INIZCTEOSA-N 486.663 4.117 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 824692074 CJKGYJVFVHDTAO-SIKLNZKXSA-N 464.562 4.293 0 50 JIAA biogenic COc1ccc(-c2n[nH]cc2C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc1OC 1775942331 ABNQPBLRMVCLLF-QFIPXVFZSA-N 496.567 4.264 0 50 JIAA O=C(c1cc(C(F)(F)F)n[nH]1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857699809 ZBYSAERGOQJSNK-GOSISDBHSA-N 478.515 4.057 0 50 JIAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2ccc(-c3cccnc3)cc2)CCCN1 1875240749 HRWYHYPFJWRMNC-AREMUKBSSA-N 470.617 4.141 0 50 JIAA CCn1c(COc2ccc(F)cc2)nnc1N1CCC[C@H](CNC(=O)OCc2ccccc2)C1 1875320742 WTEKQTHYORBECR-HXUWFJFHSA-N 467.545 4.159 0 50 JIAA COc1ccc(Oc2ccc(S(=O)(=O)NC[C@H](CO)Cc3cc(F)c(F)c(F)c3)cc2)cc1 1875326453 CGTGEXFELTXJRL-MRXNPFEDSA-N 481.492 4.034 0 50 JIAA CC(=O)N1CCC[C@H]1c1nc(-c2ccnc(-n3cncn3)c2)nn1[C@@H](C)c1ccc(C(C)C)cc1 1875347366 MHUKABKBWWLMEF-MBSDFSHPSA-N 470.581 4.337 0 50 JIAA Cc1cnc(F)c(C(=O)N2CCCCC[C@@H](Nc3cc(-c4ccccc4)nc4ncnn34)C2)c1 1875389351 LTZDVRJVHBGGDA-LJQANCHMSA-N 459.529 4.131 0 50 JIAA CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1 646004 ISVIHFDVPOWWGI-UHFFFAOYSA-N 488.993 4.259 0 50 JIAA COc1cc(Br)c([C@@H]2CC(=O)NC(C)=C2C(=O)OCCc2ccccc2)cc1OC 861306 WNUCKVZOWCTAHJ-KRWDZBQOSA-N 474.351 4.130 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 1130379 GNXGNJKTNBOVGQ-CQSZACIVSA-N 473.986 4.182 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)n1 1150285 NDHUFNYOQLHTSA-UHFFFAOYSA-N 468.579 4.209 0 50 JIAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC1CCCCC1 1167824 FXRGKXFASXLCGY-UHFFFAOYSA-N 465.413 4.089 0 50 JIAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 1199075 CKHDUNVCHOENRM-UHFFFAOYSA-N 484.021 4.269 0 50 JIAA CC(C)CNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 2178366 HYGSJIHLVNIDKS-UHFFFAOYSA-N 473.820 4.066 0 50 JIAA CCc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 2818434 HSAGFOUTOTYLNV-UHFFFAOYSA-N 475.463 4.371 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)CC1 2858928 VKCFOFBQXIPWAF-UHFFFAOYSA-N 484.021 4.436 0 50 JIAA Cc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1Cl 2979260 PZXJOBIZIUXYQO-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 9096126 GBWIQYBJHPNOGF-KWMZMRFFSA-N 471.896 4.178 0 50 JIAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)[C@@H]4CC=CCC4)c(C)o3)c2)cc1 11881781 AOMUEVAKWFKFPH-GOSISDBHSA-N 481.574 4.432 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccco3)C2)n1 11980547 JVEXGONLWJNEDG-INIZCTEOSA-N 455.511 4.161 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 12053516 JNMSXUQYWFGYGD-LVXARBLLSA-N 492.576 4.018 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3cccnc3SC)CC2)NC(=O)N(CCc2cccs2)C1=O 12205001 KOBNCMIUDGQUAW-XMMPIXPASA-N 486.663 4.051 0 50 JIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2coc3c2C(=O)CCC3)CC1 12279847 SNWYVYNBCSIUFK-XMMPIXPASA-N 485.584 4.429 0 50 JIAA CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)CC1 12453642 KSMRFILGIXRVNE-UHFFFAOYSA-N 487.575 4.385 0 50 JIAA Cc1ccccc1CNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14954911 RKGWXJCDVBYSCZ-HSZRJFAPSA-N 479.621 4.108 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1 15070868 HBFYMZOVTZJXQU-IBGZPJMESA-N 480.638 4.037 0 50 JIAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 16361835 ZASNBPZQOJGCLU-UHFFFAOYSA-N 479.650 4.267 0 50 JIAA Cc1cccc(Nc2ccc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nn2)n1 72437482 CVBRRNWYIBUABX-UHFFFAOYSA-N 464.573 4.404 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 137491711 FJIVOAWQTRMBDA-SGIRGMQISA-N 474.513 4.072 0 50 JIAA COc1ccc(OCC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccccc3SC)C2)cc1 299788481 TWZQXZQIOOZKOK-UHFFFAOYSA-N 491.613 4.014 0 50 JIAA O=C(Nc1ccc(-n2cncn2)c(Cl)c1)c1cnn(-c2ncccc2Cl)c1C(F)F 730749472 LMDVQEQDHPGFIJ-UHFFFAOYSA-N 450.236 4.345 0 50 JIAA CC[C@H](NC(=O)N1CCN(CCCc2nc(Cc3ccccc3)no2)CC1)c1cccs1 1875254140 YGGCNSKNPRAXPL-FQEVSTJZSA-N 453.612 4.133 0 50 JIAA O=C(NCc1nc(-c2nc3cc(Br)ccc3[nH]2)no1)c1ccc(Br)s1 1875353596 ZDPPWVMPWQNYAZ-UHFFFAOYSA-N 483.145 4.129 0 50 JIAA O=C(COc1cccc2ccccc12)N1CCN(C(=O)COc2cccc3ccccc23)CC1 675037 UBIOKKGQZDGAFO-UHFFFAOYSA-N 454.526 4.122 0 50 JIAA CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9304964 VOSLXWDHSZRDPP-YFVAEKQCSA-N 457.644 4.212 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@@H](C)c3nccs3)CC2)cc1 11912347 PZOGPUBBMSPCKB-FQEVSTJZSA-N 478.662 4.373 0 50 JIAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 14999342 JZGYZCHCQYIEDG-MUUNZHRXSA-N 461.654 4.095 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(Cl)c3)n2C)cc1 16474199 ZHBGVEQODLHMRG-CQSZACIVSA-N 473.986 4.089 0 50 JIAA COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2ccc(C)cc2)ccc1OCC(F)(F)F 20608273 QCLZYOYDKJHVLO-UHFFFAOYSA-N 483.512 4.382 0 50 JIAA COc1ccc2[nH]cc([C@H](O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1 239439972 ZZFLEMPMVQJSPH-KAYWLYCHSA-N 481.552 4.106 0 50 JIAA biogenic CCOc1nccc(C)c1C(=O)N1CCC[C@@H](CNC(=O)c2cc(Cl)ccc2Cl)C1 1875325713 AAPRLNMBYZNFPA-HNNXBMFYSA-N 450.366 4.378 0 50 JIAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc(OC)c(OC)cc1OC 684488 VUMWMALBANUFEK-JOCHJYFZSA-N 468.535 4.121 0 50 JIAA COc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 827524 FCFOZHGMWBJEAS-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 921631 ZMBZJLVTLFDBLZ-UHFFFAOYSA-N 464.971 4.073 0 50 JIAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC 1145447 RKSRAWNDVRPOHO-UHFFFAOYSA-N 454.548 4.231 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)c2ccccc2)cc1 1150234 HLBRQXMGWHUQCG-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2812994 TXUZZXSTHQERTG-GOSISDBHSA-N 482.558 4.449 0 50 JIAA Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)ccc3OCC(=O)O)C2=O)cc1 2821631 UHBFTXSUHXIUAL-WQRHYEAKSA-N 492.347 4.336 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Br)cc1 2991955 DYPKOCSXMHFIKT-UHFFFAOYSA-N 485.356 4.190 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 9065532 VEXGXRZCZAWABV-HOSYDEDBSA-N 479.322 4.276 0 50 JIAA COc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)cc1 12005487 DUHIEGDRHSUBNY-UHFFFAOYSA-N 469.545 4.196 0 50 JIAA COc1ccccc1CN1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 12213176 PUIRBMJLAHUAQA-PMERELPUSA-N 498.627 4.078 0 50 JIAA CO[C@@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2SC)C1)c1ccccc1 12338114 CZHRFBDAAVVYOG-RUZDIDTESA-N 475.614 4.314 0 50 JIAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cc(C)cc(C)c2)CC3)o1 14968543 SWVLAUCBJQRZMU-HSZRJFAPSA-N 479.625 4.210 0 50 JIAA CCOc1ccccc1N1CCN(C(=O)c2c(CC)n(Cc3cccs3)c(C)cc2=O)CC1 14997784 WHGGAYCUPVFQOK-UHFFFAOYSA-N 465.619 4.190 0 50 JIAA Cc1ccc(SCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 15835789 KSKNOXCKXPIWGG-UHFFFAOYSA-N 458.580 4.238 0 50 JIAA COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCC[C@@H](C)C2)cc1 20381772 VSYURXSJRDURHD-MRXNPFEDSA-N 456.564 4.330 0 50 JIAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)CC1 104431220 XQKOYBZOZXEOPS-DFZDUAMZSA-N 489.635 4.337 0 50 JIAA O=C(NCc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758711 HLCGVOUANHSMQX-HSZRJFAPSA-N 496.970 4.116 0 50 JIAA CC(C)N1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1=O 229439820 KIOVFKOJEDQGOG-QMVNPGOWSA-N 496.614 4.132 0 50 JIAA COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c21 253406056 IRTIYLVICVTCJE-IBGZPJMESA-N 456.450 4.453 0 50 JIAA biogenic Cn1ncc(C(=O)NC[C@@H]2CCCC3(CCN(C(=O)OC(C)(C)C)CC3)O2)c1Cc1ccccc1 2325825356 NJGOBPIXSJQEAG-NRFANRHFSA-N 482.625 4.080 0 50 JIAA CC(=O)Nc1ccc(C(=O)/N=c2\sc3c(n2CC(=O)c2ccc(F)cc2)CCCC3)cc1 624175 DAWLIKHGJIQGFK-PNHLSOANSA-N 451.523 4.150 0 50 JIAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)CCc4ccccn4)cc3N2)cc1 1071146 MMIODXWDJDHKIC-QUCCMNQESA-N 459.472 4.262 0 50 JIAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 1164066 DWTJRHDDSJYJJA-INIZCTEOSA-N 491.824 4.133 0 50 JIAA Cc1nc(Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)sc1C(=O)Nc1ccccc1 2293534 NVBXDAWUHJFUAN-UHFFFAOYSA-N 457.364 4.402 0 50 JIAA COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3C)c2cc1OC 2691982 WTSOXOSYNZEFAW-UHFFFAOYSA-N 467.518 4.347 0 50 JIAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc(OC)c1OC 2817271 LGRQPXNPMDWWPO-IWIPYMOSSA-N 499.567 4.324 0 50 JIAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(I)cc1Cl 2881496 AYIWQSSJHFBXFR-UHFFFAOYSA-N 460.724 4.388 0 50 JIAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2980102 UJQNLYSIJLWFPY-UHFFFAOYSA-N 461.008 4.444 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc(Br)c1 3105097 SGGKEZPUGMQBOD-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA Cc1c(C(c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4012075 NRIQEFNHCJMSHL-UHFFFAOYSA-N 464.569 4.462 0 50 JIAA biogenic COc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)cc1OC 8598327 OUUZAAHIBXXWJC-UHFFFAOYSA-N 458.562 4.322 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 11913233 APWGQNPBQABMKO-IAGOWNOFSA-N 494.642 4.437 0 50 JIAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 12048489 RTUPWDBBNSAOTK-KRWDZBQOSA-N 484.526 4.440 0 50 JIAA CC[C@@H]1CN(CCC(=O)N(C)Cc2ccc(OC)c3ncccc23)Cc2cc(OC)ccc2O1 12218151 VCZGMJPHZWOYTC-OAQYLSRUSA-N 463.578 4.274 0 50 JIAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 13326654 LITOAFLJHZNYMN-KBPBESRZSA-N 469.390 4.384 0 50 JIAA O=C(c1ccccc1)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1 14010908 XNHKTIUWVWOSAJ-DEOSSOPVSA-N 473.960 4.025 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14538346 HHMCTMGKBSLAHU-NRFANRHFSA-N 467.610 4.417 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCc3ccccc3)cnc2n1C[C@@H]1CCCO1 14540486 XBKDWPFZYRYABK-UWJYYQICSA-N 464.566 4.394 0 50 JIAA Cc1ccccc1CNc1cc(C(=O)NC2Cc3ccccc3C2)cc(S(=O)(=O)NC(C)C)c1 14541453 LRIVXNHCLSHXFG-UHFFFAOYSA-N 477.630 4.191 0 50 JIAA Cc1c(C(=O)NCC2(c3ccccc3)CCCC2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 14990425 KAVDCKVRWJRKKZ-GOSISDBHSA-N 498.674 4.088 0 50 JIAA COc1cc(CN2CCC(O)(c3ccc4oc(C(=O)NCC(C)C)cc4c3)CC2)cc(OC)c1 15066680 WRXCSRRXRNTMNL-UHFFFAOYSA-N 466.578 4.319 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2CCc2ccccc2)cc1 16382909 HPDDJOKWQAZPMO-DEOSSOPVSA-N 491.588 4.404 0 50 JIAA Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O 16448070 MXFMEXMVKAZEBC-UHFFFAOYSA-N 462.937 4.273 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 642137 UKYVWCBMRKKYGX-UHFFFAOYSA-N 486.977 4.265 0 50 JIAA COc1cc(Br)c([C@H]2CC(=O)NC(C)=C2C(=O)OCCc2ccccc2)cc1OC 861305 WNUCKVZOWCTAHJ-QGZVFWFLSA-N 474.351 4.130 0 50 JIAA COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 1063488 QXKSYAQLHHLELC-UHFFFAOYSA-N 479.769 4.147 0 50 JIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)n1 6156133 RHBORBGIXZRFPP-NYYWCZLTSA-N 473.352 4.000 0 50 JIAA COc1cc(/C=C/CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)ccc1O 11840861 ADXYRCREASFVIY-GYAHLDOBSA-N 488.632 4.243 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccc(F)cc3)C2)cc1 12243451 CCHBKYWEZWFNRM-RPWUZVMVSA-N 451.567 4.281 0 50 JIAA COCc1ccc(CNc2cnc3c(c2)c(NC(=O)CCc2ccccc2)c(C(=O)OC)n3C)o1 14540258 NCQIYTIMUTZZEM-UHFFFAOYSA-N 476.533 4.283 0 50 JIAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4ocnc4C)c(C)o3)c2)cc1 15004934 LSTPHDJWCNTSEU-UHFFFAOYSA-N 460.490 4.202 0 50 JIAA Cc1cc(OC[C@H](O)CN2CCN(C[C@@H](O)COc3ccc(C(C)C)c(C)c3)CC2)ccc1C(C)C 22942205 ODMCENJBMASFNK-CLJLJLNGSA-N 498.708 4.347 0 50 JIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl 25559630 UXAJWBBXFYIALM-HNNXBMFYSA-N 453.823 4.324 0 50 JIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(C(=O)O)cc2)CC(=O)O4)cc1O 217672873 CTLQYIIJCWDVHL-OAHLLOKOSA-N 474.421 4.019 0 50 JIAA biogenic CCc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)cc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 230057179 FKTACQKFCWTYRG-JIMJEQGWSA-N 488.540 4.326 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 248339268 SNKLAHRIDVWWMW-SXTNBDNLSA-N 470.356 4.041 0 50 JIAA O=C(CN1CCc2ccccc21)Nc1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1 1875253239 WSNHROGLCXKVKF-AREMUKBSSA-N 482.628 4.216 0 50 JIAA O=C(Nc1ccc(Cl)cn1)c1cccc(NC(=O)N2CCC[C@@H](n3c(O)nc4cccnc43)C2)c1 1875350120 BJMLRQJYCYBVDJ-GOSISDBHSA-N 491.939 4.307 0 50 JIAA O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 2325853600 WINJAYQJKXEQJP-UHFFFAOYSA-N 486.336 4.286 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 659754 TVAQYQWKASUVDW-UHFFFAOYSA-N 482.558 4.096 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nnc2-c2cccnc2)cc1 1241070 MJIXHIMUTFVSIQ-UHFFFAOYSA-N 491.573 4.476 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cccc(C)c3C)cc2)nc(C)n1 1786419 RDMKSHOONJWBJG-UHFFFAOYSA-N 468.579 4.309 0 50 JIAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1 1807229 XPRYLRTUTQRVNX-UHFFFAOYSA-N 483.550 4.437 0 50 JIAA CN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(Br)c1 4196744 SNKVTMYVUGIZQE-SFHVURJKSA-N 461.743 4.316 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccc(F)cc2)cc1 9012872 LKWBSHMGVMDKSF-XMMPIXPASA-N 491.588 4.404 0 50 JIAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1OC 9909590 QKLRCAHQQDJJGW-RTUAHOQCSA-N 463.574 4.383 0 50 JIAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)N1 11998120 XAUATBVJHGCSPL-MHZLTWQESA-N 492.023 4.339 0 50 JIAA O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 12097271 SDIRVIQDVPHEBY-VWLOTQADSA-N 494.595 4.288 0 50 JIAA CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1 12379427 PITGOPMOBJAPFV-UHFFFAOYSA-N 467.525 4.381 0 50 JIAA COC(=O)c1c(NC(=O)C2CC2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1 14532414 KEHJXSPCBYLTHT-INIZCTEOSA-N 464.566 4.181 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CCc1ccc(OC)cc1)CC2 14533521 XYVLWBZHIYRIJT-JOCHJYFZSA-N 478.637 4.163 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)sc2c1CCN(C(=O)/C=C/C(C)C)C2 15007056 KSSGVRZQQGDBAA-RUDMXATFSA-N 483.011 4.086 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)NC2CCCC2)c1C 15277503 AMDFNVAXKLLBQS-UHFFFAOYSA-N 490.578 4.184 0 50 JIAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)[C@@H]2C[C@@H]4C=C[C@H]2C4)C3)c2ccc(C)nc12 19228441 URNWJUOHXQSKGX-KGVIQGDOSA-N 455.558 4.014 0 50 JIAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19791231 GVPZSOVLNYHEEU-QUCCMNQESA-N 459.472 4.094 0 50 JIAA Cc1cc(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3ccc(C(C)C)c(C)c3)CC2)ccc1C(C)C 22942212 ODMCENJBMASFNK-WMPKNSHKSA-N 498.708 4.347 0 50 JIAA CCc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 169758912 JHEGPUIDHBNHGO-SANMLTNESA-N 486.616 4.194 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)cc2ncn(CCc3ccccc3)c12 299782438 XJYUSRJRDNAKGF-UHFFFAOYSA-N 468.557 4.062 0 50 JIAA O=C(Nc1cccc(C(=O)N2CCC([C@H]3C(=O)Nc4ccccc43)CC2)c1)[C@H]1Cc2ccccc2O1 1322334952 WHAHIKDGESGCIB-CLJLJLNGSA-N 481.552 4.217 0 50 JIAA CCOc1cc(/C=C/C(N)=O)cc(I)c1OCc1cccc(Cl)c1 1776111110 AAKYHPJOZXARDB-VOTSOKGWSA-N 457.695 4.421 0 50 JIAA O=C1CCc2c1cccc2C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857703411 LGMKCVLBLJLANZ-NRFANRHFSA-N 460.574 4.054 0 50 JIAA CC(C)(C)OC(=O)N[C@]1(C(=O)O)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1 1857783256 KHMJWUIUDPAGPG-FKAWPCPFSA-N 452.507 4.036 0 50 JIAA CCc1ccc(O[C@@H]2CCCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)C2)nc1 1875268427 PBZMQROIVPXPOU-HXUWFJFHSA-N 483.565 4.268 0 50 JIAA CCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 1092957 MFQWHQIUPWZUPN-SIAIGSQXSA-N 465.505 4.003 0 50 JIAA COc1ccc(/C=C/C(=O)NC(=S)NCCOc2cccc(Cl)c2Cl)cc1OC 2826536 MYAJVAIHJLOTKE-VQHVLOKHSA-N 455.363 4.094 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 2983700 HISGUVOTGLQBOT-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 4122873 HNBQDVNEZKRIPR-UHFFFAOYSA-N 488.613 4.093 0 50 JIAA CN(Cc1cccc2ncccc12)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12185116 SRUPRZGPABXBPO-AREMUKBSSA-N 495.501 4.461 0 50 JIAA CC[C@@H](C)n1cc(C(=O)NCC2(c3ccccc3)CCOCC2)c(=O)c(C(=O)N2CCCCCC2)c1 12217322 ITPJSIBPRRLWDC-JOCHJYFZSA-N 493.648 4.314 0 50 JIAA O=C(NC1CCCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14733326 MJHFUWKROQGSFG-FCHUYYIVSA-N 451.586 4.394 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NC[C@@]3(c4ccccc4)CC3(C)C)CCC(=O)N2)c(F)c1 14884138 PECPQJATQLIDJV-RRPNLBNLSA-N 452.570 4.290 0 50 JIAA O=C(c1cccc(N2CCCC2=O)c1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)Cc1ccccn1 15006198 FBJFBFIGRZGALF-AREMUKBSSA-N 471.557 4.219 0 50 JIAA COc1cc(OC)cc(C(=O)N2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)c1 19789431 MVWDEAVYWBEEKG-UHFFFAOYSA-N 476.573 4.249 0 50 JIAA CCc1ccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccc(COC)o4)n3CC2)cc1 19837437 YKZCYRWBSQPPKO-QHCPKHFHSA-N 479.625 4.155 0 50 JIAA C[C@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(-n2ccnc2)c(F)c1 1875254681 LUBNDGIRUURIEL-ZDUSSCGKSA-N 477.359 4.473 0 50 JIAA Cn1c(O)nc2c(C(=O)N3[C@H]4CC[C@H]3c3cnc(C(C)(C)C)nc3C4)cc(Br)cc21 1875346362 AYLYYPKSGZMBHB-LRDDRELGSA-N 470.371 4.031 0 50 JIAA O=C(Nc1ccc(N2CCOCC2)c2ccncc12)c1ccccc1NS(=O)(=O)c1cccs1 2325725944 ALDBNVXQPWNMHP-UHFFFAOYSA-N 494.598 4.186 0 50 JIAA Cc1ccc(-n2ncc(NC(=O)N3CCNC(=O)[C@@H]3c3ccc(OC(F)(F)F)cc3)c2C)cc1 2325827189 YQLLBTJSYWYFGI-FQEVSTJZSA-N 473.455 4.093 0 50 JIAA Cc1cc(C)c(C(=O)O)c(NS(=O)(=O)c2scc(Br)c2Br)c1 2325877623 VZTCFYFJEOBXMP-UHFFFAOYSA-N 469.176 4.389 0 50 JIAA CCc1ccc(OCC(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 678992 UMEBOBIOAWJFHU-UHFFFAOYSA-N 474.751 4.399 0 50 JIAA O=C(O)c1cccc(NS(=O)(=O)c2ccc(Br)c(C(=O)Nc3ccccc3)c2)c1 826738 IMQPJQDHGALQSD-UHFFFAOYSA-N 475.320 4.200 0 50 JIAA COC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl 1091367 WYNGUAATYHVXBK-BAWWGMJKSA-N 485.923 4.266 0 50 JIAA Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1C 1111631 WGXJCJSSYITQLF-UHFFFAOYSA-N 478.405 4.400 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 1171126 CPLSIMSFVNITLR-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@@H]2CCOC(C)(C)C2)c(CCc2ccccc2)n1Cc1ccncc1 11912950 POGWDRJROHWRSD-HSZRJFAPSA-N 459.590 4.073 0 50 JIAA CN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12163323 PVTXNSYSQLRQHK-NJHZRGNWSA-N 494.591 4.492 0 50 JIAA COC[C@H](C)Nc1ncnc2sc(C(=O)NCc3csc(Cc4ccccc4)n3)c(C)c12 12202749 BYQNNYLCKJYSSX-AWEZNQCLSA-N 467.620 4.424 0 50 JIAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(CO)o3)cnc2n1CC(C)C 14742100 RQYKTKASLQAEGE-UHFFFAOYSA-N 490.560 4.358 0 50 JIAA COCCN(Cc1ccc2c(NC(=O)Cc3ccccc3)c(C(=O)OC)sc2n1)C(C)C 14976204 POOYHPMIURLTKF-UHFFFAOYSA-N 455.580 4.121 0 50 JIAA CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 14986727 YOGOUCIZJFDQMQ-AWEZNQCLSA-N 458.609 4.026 0 50 JIAA COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253401914 FXQBKQQYVWCKRF-OAQYLSRUSA-N 482.540 4.225 0 50 JIAA biogenic COc1cc(CN2CC[C@@H](NC(=O)N3CCCN(c4cccc(Cl)c4C)CC3)C2)cc(OC)c1 2325826446 BIRLKBIKKYZPHR-OAQYLSRUSA-N 487.044 4.162 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 1056957 NDODNDHGOYRSBI-UHFFFAOYSA-N 496.585 4.241 0 50 JIAA O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(N2CCOCC2)c(Cl)c1 1060859 CVKVNTVSEVDOLX-UHFFFAOYSA-N 480.981 4.036 0 50 JIAA aggregator COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 1162856 FITXBPSRYSDJPF-UHFFFAOYSA-N 490.940 4.095 0 50 JIAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1OC 1219344 KUUWIIAHZJLYJQ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2cc1C 8606749 SLAUQFRKXAGHSN-UHFFFAOYSA-N 467.503 4.068 0 50 JIAA COc1ccccc1OC1CCN(C(=O)C2CCN(c3nc(C)c4cc(F)ccc4n3)CC2)CC1 11783630 ACHMUNRVLRKVDB-UHFFFAOYSA-N 478.568 4.372 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)NC(=O)N(Cc2ccco2)C1=O 12156722 KPWKUQPRVQJLCE-CCOQBKANSA-N 453.514 4.120 0 50 JIAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cccc(OC)c4OC)CC3)C2=O)cc1 14534836 XIAAJLZQPOUAAN-UHFFFAOYSA-N 495.620 4.167 0 50 JIAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14536900 LSWIRALPYSMIDC-UHFFFAOYSA-N 461.591 4.024 0 50 JIAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCN(Cc2ccccc2)CC1 14881401 BSILPMUTLOQBOG-UHFFFAOYSA-N 490.611 4.263 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)Cc1ccc(F)c(F)c1)C2 14883001 NAGGMYHDJWAPMP-FNORWQNLSA-N 467.541 4.187 0 50 JIAA CCOc1ccc(CN2CCN(C(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)CC2)cc1 20608217 YEOFQAJGJBLRTM-UHFFFAOYSA-N 452.502 4.010 0 50 JIAA O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 100913761 XKFCEXRRULRSHR-LATRNWQMSA-N 452.304 4.022 0 50 JIAA C[C@@H](Oc1ccccc1)C(=O)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753056 YHTOXXRKDHWFMJ-QGZVFWFLSA-N 469.383 4.345 0 50 JIAA COc1cc2cc(CN[C@H]3CCOC(C)(C)C3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 299757925 IKZLVARYOMQODR-QFIPXVFZSA-N 450.579 4.423 0 50 JIAA NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3F)c2)C1 303324673 VBTKKFJMUPTHJQ-JOCHJYFZSA-N 463.528 4.259 0 50 JIAA CC(=O)N1CCN(C(=O)Nc2ccccc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)CC12CCCCC2 1465091055 SAXWIWZQMOBPQJ-BGYRXZFFSA-N 454.615 4.204 0 50 JIAA COc1ccc2cc1OCCCN(C(=O)[C@@H]1CC1(C)C)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857697203 KETDWSNCITZAPL-QFIPXVFZSA-N 489.616 4.083 0 50 JIAA O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1 1875257817 MATAYTCSRLUWLM-LDADJPATSA-N 476.601 4.139 0 50 JIAA COC(=O)c1cc(NC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)OC(C)(C)C)ccc1Cl 1875309156 UVUXJBKZRBAFDJ-PZJWPPBQSA-N 487.984 4.090 0 50 JIAA COc1cc(C(=O)O[C@H]2CCN(c3cccc(Br)c3)C2=O)cc(OC)c1OC(F)F 2325873316 CWNPNNPUJALOIG-AWEZNQCLSA-N 486.265 4.030 0 50 JIAA CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)C[C@H](O)C(F)(F)F)sc(C)c1CC 2325874415 LSDWZSKDKBBQIV-KRWDZBQOSA-N 472.529 4.160 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br 1147386 YUMWOZPKRPXUDE-UHFFFAOYSA-N 467.385 4.321 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2nnc(N)s2)cc1 2214734 BXNNOWWWMMFQCK-RBUKOAKNSA-N 454.602 4.449 0 50 JIAA CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)nc2s1 8607757 YFPYPWCAYFWUHN-UHFFFAOYSA-N 490.585 4.278 0 50 JIAA CCc1nc2cc(C(=O)N(C)Cc3cnc4ccccn34)cc(NC(=O)c3ccccc3OC)c2n1C 11911820 CLWYTSSCUGOQFF-UHFFFAOYSA-N 496.571 4.317 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H]3CCSC3)cnc2n1C[C@@H]1CCCO1 14747962 AQEDNZMUADAAPN-MJGOQNOKSA-N 480.590 4.172 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3cccnc3)CC2)N(C)C(=O)c2ccco2)c1 14999384 MRIFZCYIGBCPHF-VSFTXHECSA-N 473.573 4.319 0 50 JIAA COC(=O)c1sc2nc(CN(C)[C@H]3CCOC3)ccc2c1NC(=O)c1ccccc1Cl 15002249 AJAYYKUGMZUVEL-AWEZNQCLSA-N 459.955 4.209 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)NCC3(c4ccccc4)CCOCC3)CCC(=O)N2)cc1 15007488 CTYBYDAZBUQDMW-MHZLTWQESA-N 466.647 4.245 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N=C3O)cc2Cl)cc1 16225496 DYYGQVWUERMPSV-SXGWCWSVSA-N 468.965 4.395 0 50 JIAA COC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccc(C)cc3)n2C)cc1 16345341 QZNRJUGHLRDZIH-UHFFFAOYSA-N 456.593 4.074 0 50 JIAA Cc1ncsc1CCCNC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 19640910 IOESNIXPELWWGN-UHFFFAOYSA-N 470.664 4.444 0 50 JIAA O=C(c1ccc2c(c1)OCO2)N(C(=O)c1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F 20493878 KNNLHXAERUICLZ-UHFFFAOYSA-N 479.313 4.327 0 50 JIAA CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691812 XPYWFFWHGHZAHT-DHIUTWEWSA-N 452.551 4.062 0 50 JIAA COc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccc(F)cc3)C2=O)cc1 100578068 AKCXTDXJOCWPEJ-QHCPKHFHSA-N 477.561 4.408 0 50 JIAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1 225501153 QPQIHSPAYZBJER-XMMPIXPASA-N 497.517 4.401 0 50 JIAA C[C@@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)[C@@H]1C 227078938 AFJQEJOCFVFBRV-AXKYOMABSA-N 465.394 4.275 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239025419 BOGOVMWWRNKROX-VVQSFYORSA-N 484.552 4.309 0 50 JIAA O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239038926 FDMIDSMXACLHQP-BLTUZGSGSA-N 491.385 4.052 0 50 JIAA CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239309567 HSBGDQRPMLKVIF-ONYHMYAISA-N 490.383 4.187 0 50 JIAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 239415196 TZGISSIFXJMUTL-UCHKQQSZSA-N 493.357 4.233 0 50 JIAA CC(=O)N1CC2=C(C1=O)[C@H](c1cc3cccc4c3n(c1=O)CC4)c1cn(C(C)C)c3cccc(c13)N2 263585381 HYXORSFUEZQIHK-XMMPIXPASA-N 478.552 4.293 0 50 JIAA biogenic C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)C1=O 916404309 NTFYQKBDSRVZBH-LJAQVGFWSA-N 492.535 4.498 0 50 JIAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc(-n2cnnc2)ccc1Cl 1775942510 WERQOJFVQCVPHH-FQEVSTJZSA-N 471.948 4.090 0 50 JIAA O=C(O)c1ccccc1CN1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857699500 VYPUBDQKDLEGQE-QHCPKHFHSA-N 450.579 4.373 0 50 JIAA CC(=O)NC[C@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875318867 XMDMFFVDVDVODF-OAHLLOKOSA-N 460.456 4.205 0 50 JIAA CN=c1[nH]cnc2cc(C(=O)NC[C@H](c3cccc(OC)c3OC)c3c[nH]c4ccccc34)ccc12 1875325352 MCKQBASMWFVPSM-JOCHJYFZSA-N 481.556 4.154 0 50 JIAA COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 827697 OQQFPVRALMHGRO-UHFFFAOYSA-N 458.967 4.203 0 50 JIAA Cc1nn(Cc2cccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2)c(C)c1Cl 1049634 ALAVMSDPNANYSL-UHFFFAOYSA-N 474.995 4.467 0 50 JIAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2980906 DYBMBVOCSRWWNK-UHFFFAOYSA-N 461.008 4.444 0 50 JIAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1OC 3012456 NFSZSZUSFRMLAC-APWZRJJASA-N 452.477 4.433 0 50 JIAA O=C1c2cc(S(=O)(=O)Oc3ccccc3)ccc2-c2ccc(S(=O)(=O)Oc3ccccc3)cc21 3128817 LUAQGTYTHHPHAZ-UHFFFAOYSA-N 492.530 4.433 0 50 JIAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 6973898 BZQRUMLTWMFFSN-JDCXBEBJSA-N 471.607 4.244 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2nccs2)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 11995889 OWGRPULUQPKDPH-NRFANRHFSA-N 460.584 4.317 0 50 JIAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)COc2ccccc2OC)CC1 12205235 RTHVCJCNLBLAKA-JOCHJYFZSA-N 474.548 4.071 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN([C@H]2CCc3ccccc3C2)CC1 14964576 VYUFWHRSHMERCR-XCZPVHLTSA-N 456.634 4.373 0 50 JIAA COc1cccc(-n2c(CN(C)Cc3ccc4c(c3)OCCO4)nnc2SCC(C)C)c1 14994902 ALZWXRZCNNXIMA-UHFFFAOYSA-N 454.596 4.427 0 50 JIAA Cc1cccc(CN2CCN(C(=O)c3cn(C4CCCCC4)cc(C(=O)NC(C)(C)C)c3=O)CC2)c1 15005225 HTGNTPXRIFRVEJ-UHFFFAOYSA-N 492.664 4.148 0 50 JIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]12 17976328 ZAKIKYBNFKWDDQ-YFZFPPMRSA-N 482.330 4.190 0 50 JIAA C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 239164894 NCHVITJWMLTAOS-FNXXIHLHSA-N 471.340 4.431 0 50 JIAA CN(CCc1nc2cc(F)ccc2[nH]1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 299758653 LODOLPSUSZEXJP-XMMPIXPASA-N 456.949 4.028 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCn2c(CO)nc3ccccc32)c2ccc3cccnc3c2O)cc1 1776111799 QSCPHSBJFAESCO-HSZRJFAPSA-N 496.567 4.129 0 50 JIAA COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(NCCCn2ccnc2)o1 1857799794 CKUVFQLBIIEVFZ-OUKQBFOZSA-N 464.547 4.385 0 50 JIAA Cc1cn(C)cc1C(=O)NCCCN(Cc1ccccc1)C(=O)c1ccc(Cl)nc1Cl 1875383390 RNPZJOOJNPWNBH-UHFFFAOYSA-N 459.377 4.498 0 50 JIAA CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 2854064 QINDRYNFBANZJK-UHFFFAOYSA-N 492.374 4.112 0 50 JIAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCc1ccccc1 2966252 UGTBHEYJOUFENA-UHFFFAOYSA-N 462.493 4.260 0 50 JIAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)N4CCCC[C@@H]4CCO)c(C)c23)cc1 11782426 AABOSYBYCBQJDV-LJQANCHMSA-N 468.623 4.200 0 50 JIAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c(OC)c1 12034580 IVBVLEUUYIUONS-AREMUKBSSA-N 490.648 4.341 0 50 JIAA CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 12856293 FEWJUBJTGXZRLI-UHFFFAOYSA-N 454.983 4.479 0 50 JIAA COc1ccc(CCNc2ncnc3sc(C(=O)N(C)CCc4ccccn4)c(C)c23)cc1OC 14888936 LNTXGHSULNESEN-UHFFFAOYSA-N 491.617 4.381 0 50 JIAA COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)[C@H]1CCCO1 14992479 CWMDTCVMPVIGIW-LJQANCHMSA-N 454.548 4.236 0 50 JIAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N(C)[C@H](C)c4ccon4)c3C3CC3)n2)c1 15003121 JTOAAQMWGPCNGG-OAHLLOKOSA-N 474.521 4.045 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1Cl 16401057 HVGCZSUYTNUPIT-OAQYLSRUSA-N 491.053 4.231 0 50 JIAA COc1cccc(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)c1 16677444 JDNHMQDDBVWBSX-MHWRWJLKSA-N 466.300 4.406 0 50 JIAA COc1ccc([C@H](CC(=O)NC2C3CC4CC(C3)CC2C4)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585778 MIJPIMLWIZLARS-SVILIYSKSA-N 497.588 4.143 0 50 JIAA biogenic Cn1ncc(C(=O)NCC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1Cc1ccccc1 2325825208 IPLMUMNIFQXNBX-UHFFFAOYSA-N 452.599 4.168 0 50 JIAA CC[C@H](NC(=O)CC1(CC(=O)Nc2nccs2)CCCCC1)C(=O)NCc1cccs1 2325850888 KNMHZMNZGYDIKB-KRWDZBQOSA-N 462.641 4.085 0 50 JIAA COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 677097 COWBUWQPVDRMOF-UHFFFAOYSA-N 483.615 4.169 0 50 JIAA COc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 694503 PGBAOJMVJLWMHC-UHFFFAOYSA-N 461.587 4.244 0 50 JIAA O=C1CCCc2c1c1cc(NS(=O)(=O)c3ccccc3)ccc1n2S(=O)(=O)c1ccccc1 834409 LEUNDLYUBVKKTA-UHFFFAOYSA-N 480.567 4.198 0 50 JIAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc(OC)c1OC 1112658 AUGMSQKLSDMDAZ-UHFFFAOYSA-N 456.520 4.074 0 50 JIAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C 2881816 ASWZNQLLAZKENR-IBGZPJMESA-N 471.623 4.159 0 50 JIAA Cc1ccccc1CN1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11912971 MCPVXMKHBTWYQE-HHHXNRCGSA-N 474.630 4.354 0 50 JIAA O=C(c1ccc(Cl)cc1)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1 12211040 LCTBJQLWGOCZLB-UHFFFAOYSA-N 491.950 4.280 0 50 JIAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2 12374620 BPXZXWGRWYMIOV-DHIUTWEWSA-N 451.862 4.329 0 50 JIAA CCCc1c(OC[C@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O 13741956 LMQBMWHHGVZWMR-INIZCTEOSA-N 498.528 4.123 0 50 JIAA in-vitro Cc1nc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1I 13946298 JXLARKLHBFWIGS-UHFFFAOYSA-N 469.392 4.414 0 50 JIAA O=c1c(-c2cccc(-n3cccn3)c2)cc2c(n1CC1CC1)CCN(Cc1ccc(O)cc1)C2 14535544 IFJCIYZSRVBKBU-UHFFFAOYSA-N 452.558 4.375 0 50 JIAA O=C(c1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 14881915 PHMQSVPVVHBQLF-MUUNZHRXSA-N 487.600 4.319 0 50 JIAA C[C@H](CNC(=O)Cc1ccc(N2CCNC2=O)cc1)Oc1cccc(CN(C)Cc2ccsc2)c1 14884206 AWYLGYIBRYBEFL-HXUWFJFHSA-N 492.645 4.036 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2F)C4)c1 14979589 VKFWSISFSKFFTF-LJQANCHMSA-N 463.578 4.496 0 50 JIAA COc1ccc(CCN(C)C(=O)CN2Cc3ccccc3O[C@H](c3ccccc3OC)C2)cc1OC 14995490 JDINCPAVGJJPED-NDEPHWFRSA-N 490.600 4.349 0 50 JIAA CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 22454208 MZDYABXXPZNUCT-NRFANRHFSA-N 478.641 4.472 0 50 JIAA in-vitro O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1 601147051 BWXLXXIWWCHECM-UHFFFAOYSA-N 499.640 4.485 0 50 JIAA O=C(C[C@]12CCCC[C@@H]1C2(F)F)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288306 WLGUKPHRVLJTMK-BIFSNJIPSA-N 452.509 4.310 0 50 JIAA O=S(=O)(c1c(Cl)cccc1Cl)N1CCC(c2nc(Cc3cnc(C4CC4)o3)no2)CC1 2325850456 ZLHPBPHXNISCSN-UHFFFAOYSA-N 483.377 4.401 0 50 JIAA Cn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 921815 REKTYARKPPJXLR-VQTJNVASSA-N 456.980 4.488 0 50 JIAA COC(=O)c1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)ccc1Cl 1108466 DRDCVRWJWKRWSB-UHFFFAOYSA-N 481.361 4.218 0 50 JIAA CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)c1 1124852 GGCRLIFVACLEJF-ZDUSSCGKSA-N 461.428 4.024 0 50 JIAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccc(Br)o2)cc1 1205276 UJICBUKEEGNWFK-QGOAFFKASA-N 499.317 4.247 0 50 JIAA CCCCOc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3nc(C)cc(C)n3)cc2)cc1 6266773 XUNHPPYZXBOHJD-UHFFFAOYSA-N 454.552 4.325 0 50 JIAA CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)n1 8612072 ZQHYJODNNKUUFL-OAHLLOKOSA-N 469.032 4.448 0 50 JIAA aggregator CC(C)CC[C@@]1(C2CCN(C(=O)c3cccc(F)c3F)CC2)NC(=O)N(Cc2ccccn2)C1=O 11786921 WOSASSZTJRCDNK-SANMLTNESA-N 484.547 4.139 0 50 JIAA COc1ccc(CN2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)cc1 11964641 NQPLKHUGXAHMAP-MHZLTWQESA-N 467.585 4.236 0 50 JIAA CCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC 12455355 LYBZACLUSZQCHB-UHFFFAOYSA-N 473.617 4.170 0 50 JIAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1Br 13954761 XLXQUJKNKQEQMV-UHFFFAOYSA-N 480.790 4.422 0 50 JIAA Cc1cc(C)cc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3ccncc3)C2)c1 14536135 JPHDMQADTKPCNN-BJKOFHAPSA-N 474.580 4.231 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N[C@@H](Cc4ccccc4)C(N)=O)CC3)cc2)c(C)c1 55243273 WAOMNMKNTMDAKT-MHZLTWQESA-N 470.617 4.211 0 50 JIAA O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3ccccc32)C1 247873606 MRROJARUNWGRBC-CEMLEFRQSA-N 495.023 4.308 0 50 JIAA COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@@H]1CCCc3c1[nH]c1c(Cl)cccc31)C=C2 253408795 LBPNQAUMVWDWIW-HXUWFJFHSA-N 479.964 4.388 0 50 JIAA biogenic O=C1CN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)cc2Cl)CCN1 917115374 HMNFFGHVQWKHIE-UHFFFAOYSA-N 485.975 4.440 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 1775953595 WENNXORDXYGDTP-XJBPKGIXSA-N 490.725 4.437 0 50 JIAA Brc1ccc(OCc2nnc(N3CC[C@H](C4CCC4)C3)n2C[C@@H]2CCOC2)cc1 2325839975 KULBDDFOJXZSIN-WMZOPIPTSA-N 461.404 4.283 0 50 JIAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 1139546 OAVWEMDCHQZWMR-UHFFFAOYSA-N 460.577 4.304 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1193961 LWOLSHFKFSHMLL-UHFFFAOYSA-N 492.475 4.326 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C)sc2c1CC[C@H](CC)C2 2802652 JMKZSAMYJURXKI-AWEZNQCLSA-N 485.631 4.417 0 50 JIAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(Br)cn2)c(C(=O)OC)c1C 6352704 RFAXMGMTAOHPFL-UHFFFAOYSA-N 485.429 4.292 0 50 JIAA COc1cc(/C=C2\NC(=S)N(C)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 8438972 ZWAKSDRHYXTHGF-CHHVJCJISA-N 467.772 4.378 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N[C@@H](C)Cc3ccsc3)c21 11911549 WNWCSYDIBMISST-INIZCTEOSA-N 477.590 4.126 0 50 JIAA COc1cc(Cl)c(CN2CCOc3ccc(CN4C[C@H](C)O[C@H](C)C4)cc3C2)cc1OC 12041127 GWXBKSQJTBLPMV-HDICACEKSA-N 461.002 4.361 0 50 JIAA Cc1cccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCC4CCCCC4)c3=O)CC2)c1C 12053951 JYPPUTOWFFQFGP-UHFFFAOYSA-N 492.664 4.319 0 50 JIAA COc1ccc(CCc2nc3cccnc3n2C2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 12240271 XUTILXMAJMPUIJ-UHFFFAOYSA-N 494.592 4.390 0 50 JIAA O=C(NCc1ccsc1)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12243413 OCEAGIVQVGBCNS-UHFFFAOYSA-N 492.645 4.320 0 50 JIAA O=C1CN(Cc2c[nH]nc2-c2ccc(F)cc2)C[C@H](OCc2ccncc2)CN1C1CCCCC1 14532239 KMAFMTLXYLQJOL-VWLOTQADSA-N 477.584 4.173 0 50 JIAA COc1cc(CN2CCc3c(cc(-c4cccc(-n5nc(C)cc5C)c4)c(=O)n3C)C2)cc2c1OCO2 14534825 HTZKOCWNIGMBIJ-UHFFFAOYSA-N 498.583 4.150 0 50 JIAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(Cc1c[nH]nc1-c1ccc(F)cc1)C2 14741268 TZEXNMCBWQADBE-UHFFFAOYSA-N 464.589 4.299 0 50 JIAA Cc1csc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc(-n3cnnn3)c2)c1 14965994 CWPODISQYXIKSP-VMPITWQZSA-N 470.602 4.170 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCC1(O)CCCCC1)CC3 15007738 FQGGWIRKFVZJCZ-FQEVSTJZSA-N 451.636 4.233 0 50 JIAA CCOC(=O)c1sc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c(C(=O)OCC)c1C 16346288 WECZQBLWSYGCRW-UHFFFAOYSA-N 489.663 4.361 0 50 JIAA COc1ccccc1-n1c(=O)n(Cc2nc(-c3ccccc3)oc2C)c(=O)c2c(C)cc(C)nc21 20353617 CMMNDOUUODNKBD-UHFFFAOYSA-N 468.513 4.185 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ccccn2)CC1 20453514 KXHUIYSQZZMMLY-VWLOTQADSA-N 495.668 4.337 0 50 JIAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NC[C@H]2C[C@H]4C=C[C@H]2C42CC2)C3)c1 107017327 XEZDIYUUGKOMGV-WJFTUGDTSA-N 461.587 4.167 0 50 JIAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247707067 FVNZLHIKXZZWEZ-CZYKHXBRSA-N 462.864 4.470 0 50 JIAA CC(C)c1nnc(NC(=O)c2cccc(NC(=O)c3ccc(NC(=O)N4CCOCC4)cc3)c2)s1 886024600 MZQMPKCYIYPCQH-UHFFFAOYSA-N 494.577 4.030 0 50 JIAA O=C(c1cnc(Cc2ccc(F)cc2)s1)N1CC=C(CCN2C(=O)c3ccccc3C2=O)CC1 1875279450 IHMAASIFKWVYSL-UHFFFAOYSA-N 475.545 4.332 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 676616 JREORCRFNDFLSW-UHFFFAOYSA-N 475.792 4.151 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NCc1ccc2c(c1)OCO2 1096610 JUMKLRLOZODQPK-UHFFFAOYSA-N 491.594 4.073 0 50 JIAA CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)ccc1OC(C)=O 1108437 YYRBAEUBSFLDSP-QMHKHESXSA-N 494.569 4.403 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 1139093 DYPPKIGHUPBVOS-HSZRJFAPSA-N 466.559 4.445 0 50 JIAA Cc1nn(C)cc1CN(C)C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 11913654 IHGIHTYJXJMMDR-UHFFFAOYSA-N 472.593 4.302 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cc(F)cc(F)c3)CC2)[C@H]1OCCOC 12197054 TZXCTVWXFXYBAB-RPBOFIJWSA-N 458.549 4.111 0 50 JIAA COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)cc1 12511272 UYVLZINDZJSEIZ-FMIVXFBMSA-N 471.586 4.352 0 50 JIAA CN(Cc1cnc2ccccn12)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 23128414 LFHXQEWDETTZRT-RUZDIDTESA-N 458.537 4.458 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@@H]1CC(=O)c3ccccc31)C2 299759511 TUHZMCFIUDZCCJ-UPWIVDSGSA-N 471.582 4.036 0 50 JIAA COc1ccc([C@@H](CC(=O)NC[C@@H](c2ccco2)N2CCCC2)c2cc3c(cc2O)OCO3)cc1 824654011 AKGUXCDFIYEMOR-IRLDBZIGSA-N 478.545 4.198 0 50 JIAA biogenic CC(C)N1CC[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc3c(c2)CCCO3)[C@@H](c2cnn(C)c2)C1 849522375 KUIPOBDMMFKVFQ-REUBFRLUSA-N 472.633 4.465 0 50 JIAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@@H](C)c3nnc4ccccn34)cc2Cl)n1 1875257189 JOFNFRLDAFJKGX-JKSUJKDBSA-N 480.960 4.278 0 50 JIAA CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1 1073802 XKWPKHXORKXGLF-UHFFFAOYSA-N 497.374 4.220 0 50 JIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cn(CC)nc4C)cc3n2)s1 2727218 JPTKJJJRBFQYCA-UHFFFAOYSA-N 462.501 4.494 0 50 JIAA COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)cc1Cl 2988206 BSCOENGBIJPOKN-UHFFFAOYSA-N 471.044 4.192 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 9906744 XYRNWMQMIMEGIH-NRFANRHFSA-N 462.527 4.020 0 50 JIAA COc1ccc(-n2c(CCNC(=O)C(c3ccccc3)c3ccccc3)nnc2SC)cc1 11913618 MIYCEIUQHUJZFO-UHFFFAOYSA-N 458.587 4.489 0 50 JIAA CN1CCC(N(C)Cc2cccc(OC[C@@H]3CCCN(C(=O)Cc4ccsc4)C3)c2)CC1 12218847 QJDIUGYSHFXVEQ-HSZRJFAPSA-N 455.668 4.134 0 50 JIAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c(OC)c1C 14882858 MUAOCCOHUGVPID-OAQYLSRUSA-N 483.638 4.102 0 50 JIAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCc1ccccc1 16447680 OCVRBLLATINCFV-VWLOTQADSA-N 457.530 4.219 0 50 JIAA O=C(Nc1ccc(N2CCC(NC[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1)c1ccccc1F 20654107 GPGLMJKJLWTYGM-NRFANRHFSA-N 488.611 4.343 0 50 JIAA COc1ccc([C@@H](CNC(=O)Cc2c(-c3ccccc3)oc3c(=O)cc(C)oc23)N(C)C)cc1 1772491421 ZTGWIOWDLCQXFZ-JOCHJYFZSA-N 460.530 4.332 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)n1 945091 KBRJFWKAPISLBL-UHFFFAOYSA-N 462.531 4.065 0 50 JIAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 1119022 JFJKRFUKLGCFNJ-LJQANCHMSA-N 497.592 4.496 0 50 JIAA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@H]1c1ccc(OC)cc1 1425281 ZRFRQICUERWPRW-IBGZPJMESA-N 455.561 4.268 0 50 JIAA COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192078 KCMPZDRPWUKMKK-INIZCTEOSA-N 452.763 4.128 0 50 JIAA Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c23)cc1 2355906 YYYGKCVEKHYCDT-UHFFFAOYSA-N 470.601 4.045 0 50 JIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4C[C@@H]4CCCO4)c3N2)cc1 8782516 ZXVCMIYSNOQORB-XIRDDKMYSA-N 480.516 4.278 0 50 JIAA C[C@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1 8915453 YLVSCBZHYVVCFQ-VHFMHJIHSA-N 452.938 4.113 0 50 JIAA CN(Cc1cccc(OCCN2CCN(C(=O)C3CC3)CC2)c1)Cc1cccc2ccccc12 11969285 REPSUELNFHOMKP-UHFFFAOYSA-N 457.618 4.405 0 50 JIAA Cc1cc(C(=O)NCc2nnc3n2CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)c(C)o1 12047789 IFCYBJHHFGKVOY-UHFFFAOYSA-N 467.573 4.047 0 50 JIAA CCN(CC)CCN1C(=O)CC[C@@H]2CN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC[C@@H]21 12183968 NURJPXFAOCGWJR-NOZRDPDXSA-N 451.586 4.288 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@@H](C)CCc1ccc(OC)cc1)CC2 14533520 XYVLWBZHIYRIJT-QFIPXVFZSA-N 478.637 4.163 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(NCc3nccs3)cnc2n1CCc1ccc(OC)cc1 14741088 KASSCCBGMAZHBV-UHFFFAOYSA-N 479.562 4.101 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 14992948 BDUOJWAWZLZVMD-MBSDFSHPSA-N 491.535 4.465 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCc4ccsc4)C3)c2C1=O 15001396 LNRRPDFPBIZVPF-NVXWUHKLSA-N 480.615 4.095 0 50 JIAA COC(=O)C[C@@H]1c2cc3ccc(OC)cc3nc2Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 253412278 QLOXEQDAUZIGMJ-OAQYLSRUSA-N 486.524 4.463 0 50 JIAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3nncn3[C@@H]2c2ccccc2)C[C@@H]1C 888090016 WNVFVBINJFZSFE-RDXHRFHFSA-N 492.919 4.490 0 50 JIAA O=C(Nc1cccc(C(=O)N2CCC([C@@H]3C(=O)Nc4ccccc43)CC2)c1)[C@@H]1Cc2ccccc2O1 1322334960 WHAHIKDGESGCIB-UIOOFZCWSA-N 481.552 4.217 0 50 JIAA COC(=O)CCOc1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1 2325820160 CFYJSGZMNIVDPS-UHFFFAOYSA-N 472.390 4.379 0 50 JIAA CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)c3ccccc3)C(C)C)cc2)cc1 2325862381 RTWSBAHNLCHOFB-DEOSSOPVSA-N 450.560 4.498 0 50 JIAA COc1cc(Br)c(CCNC(=O)NC[C@@H](O)c2ccc(-c3ccccc3)cc2)cc1O 2325879404 UIYJMJAGBAEAFT-JOCHJYFZSA-N 485.378 4.406 0 50 JIAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(I)c2)c1 1138783 FKLQRIPJNCSLTN-UHFFFAOYSA-N 467.332 4.013 0 50 JIAA CCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1779167 DWBOCGZASWMMPF-VGOFMYFVSA-N 452.536 4.108 0 50 JIAA CC(C)(C)c1ccc(C2=N/C(=C/c3cc(Br)ccc3OS(C)(=O)=O)C(=O)O2)cc1 2823755 SVSANQMMARSGCW-SFQUDFHCSA-N 478.364 4.430 0 50 JIAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 2875398 IXAJTBCALBPWDR-UHFFFAOYSA-N 480.586 4.458 0 50 JIAA CCc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccc(C)cc1 6038809 OKIAMXLIOMVMAA-UHFFFAOYSA-N 469.632 4.056 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cc1 12054316 SIXPSRWPOHJBBJ-SANMLTNESA-N 458.606 4.122 0 50 JIAA CCCN(C[C@H]1CCCO1)C(=O)c1cc(NS(=O)(=O)CC)cc2nc(-c3ccccc3)n(C)c12 12243347 OJFKFKQUUBUTIR-HXUWFJFHSA-N 484.622 4.033 0 50 JIAA CCN(CC)[C@H]1CCN(C(=O)c2sc3ncnc(NCc4cccc(OC)c4)c3c2C)C1 14959289 LFODYNZRLHVYIT-SFHVURJKSA-N 453.612 4.177 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2)cc1 16310550 MTSZBMCZXDEWDZ-UHFFFAOYSA-N 463.559 4.284 0 50 JIAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(C(C)C)cc1)CC2 20452953 WTBKVMQLWPJHHO-UHFFFAOYSA-N 489.616 4.223 0 50 JIAA Cc1cc(CNC(=O)COc2ccc(-c3csc4ccccc34)cc2CN2CCOCC2)on1 20995407 IBQAHNQZUSJWAP-UHFFFAOYSA-N 477.586 4.392 0 50 JIAA CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)C[C@]4(O)[C@@H]3CC[C@@H]2C1 38473232 NHHVQEFHQTULER-BJNYOQPHSA-N 486.605 4.354 0 50 JIAA CC(C)N1CCC(N2CCN(Cc3cccc(OCc4ccccc4)c3)C[C@H]2CCO)CC1 104419600 PYGFGADFQSVKPG-HHHXNRCGSA-N 451.655 4.007 0 50 JIAA CCOc1ccccc1Oc1coc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc2c1=O 238937051 SZLMHHFBIVQISQ-IYARVYRRSA-N 495.528 4.370 0 50 JIAA CC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)C(=O)c1ccccc1 245227537 IRDFYHRHEDFVMV-OUTQORHZSA-N 455.510 4.062 0 50 JIAA O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 247743303 PKVQTBLWBOLMNX-AQNXPRMDSA-N 463.965 4.245 0 50 JIAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(F)c(Br)c5)no4)c3CO2)c1 263619282 XWYWJGMLOBRLNT-QGZVFWFLSA-N 472.274 4.177 0 50 JIAA O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 1772501094 PZKPCMRBBIJUOG-QHCPKHFHSA-N 458.562 4.212 0 50 JIAA CN(CCCOc1ccccc1)S(=O)(=O)c1ccc(NC[C@H]2CC=CCO2)cc1Cl 1875343182 STVZEFSQWXIGKM-HXUWFJFHSA-N 450.988 4.187 0 50 JIAA O=C(Nc1ccc(-n2cccc2)c(Cl)c1)C(=O)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 1875351867 LZIFDRQLJDPYPN-UHFFFAOYSA-N 474.952 4.261 0 50 JIAA CS(=O)(=O)c1cc(CNC(=O)c2cc(Cl)nc(C(F)(F)F)c2)cc(C(F)(F)F)c1 1875375845 PGSPQNLDWWOGQC-UHFFFAOYSA-N 460.783 4.106 0 50 JIAA O=C(O)c1cccc(CS(=O)(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1 2325875996 HZAOYAZTCRRPCS-UHFFFAOYSA-N 456.467 4.147 0 50 JIAA COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)c(OC)c1 1123455 UZHPBASLPAFACK-UHFFFAOYSA-N 451.519 4.196 0 50 JIAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 8722785 LHEVSGISYYZGEH-UHFFFAOYSA-N 481.412 4.420 0 50 JIAA COc1ccc(-c2c(C)oc3cc(OCCN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)ccc3c2=O)cc1 8878571 BNNGYPJGSHPZJA-IRLDBZIGSA-N 498.579 4.437 0 50 JIAA biogenic CN(C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O)C1CCCCC1 12042591 VMIYOFOGMQOBDT-QFIPXVFZSA-N 471.642 4.275 0 50 JIAA COc1cc(/C=C2\SC(=N)N(c3nonc3-n3cccc3)C2=O)ccc1OC1CCCC1 12419197 ZFAXADKCTCRHPC-ZMDRFMMPSA-N 451.508 4.246 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3C)C2)(c2ccccc2Cl)C1=O 14883157 SDZLBEPKEDPZHL-KMRXNPHXSA-N 497.035 4.478 0 50 JIAA COc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 23144564 BZGMCGHQQKBEJT-XUZZJYLKSA-N 472.029 4.290 0 50 JIAA O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)[nH]c1=O 55327974 RKQXSBHPKUFUMI-UHFFFAOYSA-N 461.581 4.358 0 50 JIAA COc1cc(-c2nc(-c3c[nH]c4cc(C(=O)O)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526458 HXWLMUUEOKXYAU-UHFFFAOYSA-N 473.441 4.272 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)N2CCC(C(N)=O)CC2)cc1Cl 1857799812 DPWUVQKJZWJEGI-VQTJNVASSA-N 478.980 4.029 0 50 JIAA Cc1cc(C(=O)N2C[C@@H](CNC(=O)c3cccc(OC(F)F)c3)C[C@@H]2C)c2ccccc2n1 1875325722 AJBXABHIBBJVEV-DLBZAZTESA-N 453.489 4.425 0 50 JIAA Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(Cl)c3)n2C)cc1Cl 1111607 OHARNWXECZIHOC-UHFFFAOYSA-N 464.378 4.091 0 50 JIAA CCOc1cc(C2C(C(=O)OC)=CN(C3CCCCC3)C=C2C(=O)OC)cc(Br)c1O 1120649 WMLRLXXESKYFSE-UHFFFAOYSA-N 494.382 4.399 0 50 JIAA CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 1139155 WMDKNXZHSUCQJN-UHFFFAOYSA-N 490.541 4.225 0 50 JIAA COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc(OC)c1OC 2486118 OJQKVWVYCUDAKN-QFIPXVFZSA-N 482.558 4.106 0 50 JIAA C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 2859718 RMBSOODYKGXZRO-NSHDSACASA-N 482.368 4.483 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2997285 NSVNHXLEBVZZHE-CNSVBDKNSA-N 485.030 4.174 0 50 JIAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(C(=O)Cn2cccn2)C3)s1 12036662 SSEPTQCRFLEHKK-NRFANRHFSA-N 467.591 4.289 0 50 JIAA Clc1ccc2cc(CNCCCN3CCOCC3)c(OCCOc3ccccc3)nc2c1 12038843 DDWCIRNXTRNKDX-UHFFFAOYSA-N 455.986 4.158 0 50 JIAA COc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)cc1 14745286 MLNONIYIQRJUON-UHFFFAOYSA-N 478.637 4.368 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCOCC3)cnc2n1CCc1c[nH]c2ccccc12 14752592 HIQLJOYKHJMQGF-UHFFFAOYSA-N 475.549 4.096 0 50 JIAA COc1ccc(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)cc1O 14987693 RFGPVQFMKBTIRV-MHZLTWQESA-N 498.023 4.210 0 50 JIAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)ccc2N2CCOCC2)cc1Cl 18154984 JDSOQZNCJKWKBV-PMACEKPBSA-N 479.964 4.193 0 50 JIAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccc(Cl)c5)CC4)c3CO2)cc1 169758927 JEYSHIQDVNZIOF-DEOSSOPVSA-N 493.007 4.285 0 50 JIAA CCn1nc(C)c(-c2cc(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)n[nH]2)c1C 1775942358 DLJDPQGLVNWSDV-QFIPXVFZSA-N 482.588 4.080 0 50 JIAA CN1CC2(CCN(C(=O)C(C)(C)c3csc(-c4c(F)cccc4Cl)n3)CC2)OC1=O 2325819180 YYBWPNOKQJIVLH-UHFFFAOYSA-N 451.951 4.323 0 50 JIAA COc1ccc([C@H]2CN(C(=O)Nc3cnc(Br)c(Br)c3)CCO2)cc1 2325827574 KIWHZZMVLUENPH-OAHLLOKOSA-N 471.149 4.221 0 50 JIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)s1 711898 OQPSADRBGWNRIX-UHFFFAOYSA-N 457.364 4.460 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1157239 LUNQNKDEEURKPS-UHFFFAOYSA-N 488.537 4.076 0 50 JIAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 1778102 XUBHTRQYOCSJBL-VGOFMYFVSA-N 466.563 4.335 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(F)cc2)cc1 2855590 LXJYHZOXONYPDQ-UHFFFAOYSA-N 493.354 4.431 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 2978541 KVRFIABMCPVWTA-UHFFFAOYSA-N 471.284 4.426 0 50 JIAA Cc1c(C(c2cccc(O)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4020785 NUMYHWJBOHNJNS-UHFFFAOYSA-N 480.568 4.168 0 50 JIAA CCN(Cc1ccccc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12185045 GXXKAOORNFQILL-GDLZYMKVSA-N 484.552 4.051 0 50 JIAA CCOc1ccc2nc(N3CCC(N4CCC([C@H](O)c5cccnc5)CC4)CC3)nc(C)c2c1 12247581 BMHFDOFVJZQFCY-SANMLTNESA-N 461.610 4.146 0 50 JIAA CC[C@@H](C)n1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCOc3ccc(Cl)cc3C2)c1 12451907 PNYFBVDKVSNVHA-MRXNPFEDSA-N 483.952 4.031 0 50 JIAA CC[C@]1(C2CCN(Cc3ccccc3Cl)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 14878636 KQRYBYJCOCSMEP-RUZDIDTESA-N 469.969 4.182 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 14879891 SSBHNAHUOSOOOU-UHFFFAOYSA-N 458.610 4.109 0 50 JIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC[C@H]1CCC2(CCN(C(=O)CC(C)C)CC2)O1 14883889 ZWFFGUPJWAEPBQ-UYAOXDASSA-N 451.007 4.118 0 50 JIAA Cc1ccccc1CN1CCN(C(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)CC1 20028679 COXRDDBTFQBEDB-UHFFFAOYSA-N 452.986 4.456 0 50 JIAA CCc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(OC)cc3)C4)CC2)c1 169758767 CCISOXCSNMWXNB-RUZDIDTESA-N 488.588 4.217 0 50 JIAA COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)C1CCCCC1 263585364 HVGPPLHWPMYASB-NRFANRHFSA-N 485.577 4.148 0 50 JIAA biogenic COc1cccc(C[C@@H](NC(=O)C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2cccc(OC)c2)c1 1875350229 FRBWDPLQLLBJFD-FTJBHMTQSA-N 498.583 4.344 0 50 JIAA C[C@H](c1cnn(C)c1)N(C)c1nnc(CC(C)(C)C)n1CCc1ccc(OCC(F)(F)F)nc1 2325843042 RGAUZCROHOXRFF-MRXNPFEDSA-N 479.551 4.376 0 50 JIAA COC(=O)COc1ccc([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1Cl 2872932 VZFOXKWACVHOJP-MRXNPFEDSA-N 487.188 4.282 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)N[C@H](c3ccncc3)c3ccc(C)cc3)CCC(=O)N2)ccc1F 11791375 RMWTZWGDKHSFPH-WUFINQPMSA-N 475.564 4.415 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(c2ccccc2Cl)C1=O 11881594 WAPSDHZRXHPLNU-ATIYNZHBSA-N 486.971 4.266 0 50 JIAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)c3n2)cc1 12846011 AZGJSQZMAILCDV-UHFFFAOYSA-N 493.489 4.380 0 50 JIAA COC(=O)c1c(NC(=O)C2CC2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1 14532415 KEHJXSPCBYLTHT-MRXNPFEDSA-N 464.566 4.181 0 50 JIAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(C(=O)OC)n2CCOC 14541367 VTKXQDRNNCBZGL-KRWDZBQOSA-N 452.555 4.109 0 50 JIAA Cc1c(NC(=O)CSc2nnc(-c3ccc4ccccc4n3)s2)c(=O)n(-c2ccccc2)n1C 14944648 KJFRVYYTZJFNAW-UHFFFAOYSA-N 488.598 4.282 0 50 JIAA Cc1ncc2c(c1CNC(=O)CN1CCCCC1)CCN(C(=O)c1ccc(Oc3ccccc3)o1)C2 15004828 GWALIYJDYFISFY-UHFFFAOYSA-N 488.588 4.076 0 50 JIAA CCCOc1cc(Cl)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OC 16382388 OVAZCIFZSKRSBV-NRFANRHFSA-N 487.940 4.191 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1Cl)Cc1ccccc1 16448492 NAMTUHGHAWNURJ-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA Cc1nn2c(nnc3c(=O)n(-c4ccc(OC(F)(F)F)cc4)ccc32)c1-c1ccc(F)cc1 19962682 ZLHXEMOOMOJZBX-UHFFFAOYSA-N 455.371 4.442 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(F)cc1 101203691 HLCQIQBDLSTGGY-FJAKRLOMSA-N 487.314 4.180 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12 239433548 XYZBWZHTRKBXFK-BYXVQRNISA-N 478.570 4.253 0 50 JIAA COc1cc([C@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471297 OXBIVXLQONYCAE-HNNXBMFYSA-N 475.444 4.119 0 50 JIAA COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413782 IOJNQTAJZGAJBC-OAQYLSRUSA-N 490.556 4.299 0 50 JIAA O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1O 1875313304 OLCAVWBGALUBQT-UHFFFAOYSA-N 499.614 4.062 0 50 JIAA O=C(NCc1noc(-c2csc(C(F)(F)F)n2)n1)c1ccc(COc2ccc(F)cc2)o1 1875358592 BJJKZAATNJPAMO-UHFFFAOYSA-N 468.388 4.453 0 50 JIAA Cc1cc(C(F)F)n2nc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)nc2n1 1071470 HWRIHVHWJJJQIP-UHFFFAOYSA-N 452.252 4.174 0 50 JIAA COc1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 1138356 DKAZLKSWUPZRPT-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA COc1ccccc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 1139614 ZZVQJLDLEBUOOO-UHFFFAOYSA-N 456.589 4.392 0 50 JIAA Cc1ccc(CN(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 2835519 BKBCSYUATMNWRI-UHFFFAOYSA-N 479.440 4.397 0 50 JIAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ncccn2)CC1 11783018 KDXIBRNEMWYJAK-OAQYLSRUSA-N 480.659 4.252 0 50 JIAA CC[C@@H](NC(=O)Cn1cc(NC(=O)COc2ccccc2)cn1)C12CC3CC(CC(C3)C1)C2 12278889 MMTHGTKYWUIMOG-MCADVSAISA-N 450.583 4.012 0 50 JIAA C[C@H]1CN(C(=O)c2cc3cc(C4(O)CCN(Cc5ccc(F)cc5F)CC4)ccc3o2)C[C@@H](C)O1 12332907 WIDUXYUAZGPVQB-HDICACEKSA-N 484.543 4.444 0 50 JIAA CO[C@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2SC)C1)c1ccccc1 12338115 CZHRFBDAAVVYOG-VWLOTQADSA-N 475.614 4.314 0 50 JIAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(CCCc3ccccc3)CC2=O)c1 14744951 ZIDKYQIINNNYRQ-SANMLTNESA-N 477.605 4.162 0 50 JIAA Cc1nc(C(=O)N2CCC[C@H](COc3ccc(CN(C)CCc4ccccn4)cc3)C2)cs1 14881084 DZGUQXVJBXYTHJ-QFIPXVFZSA-N 464.635 4.452 0 50 JIAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)C1 16115832 BSXYSUWEWGPJOQ-OKILXGFUSA-N 462.420 4.493 0 50 JIAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N1CCN(c2ccccc2)CC1 23431182 SKQMKZFJLYJELT-UHFFFAOYSA-N 450.970 4.474 0 50 JIAA COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)N4c5ccccc5C=C[C@H]4[C@@H]3C2=O)cc1 199032278 IICKGZRBPGMZNT-QORCZRPOSA-N 499.954 4.377 0 50 JIAA CCOc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)ccc1Br 225541573 HMXLEWOKWCFGTR-UHFFFAOYSA-N 473.820 4.321 0 50 JIAA COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253401463 FPPGEJIZIFYQTK-QFIPXVFZSA-N 460.530 4.290 0 50 JIAA biogenic COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccsc2)c1 328598148 KLEZFVZVTRRQKG-OAQYLSRUSA-N 455.561 4.120 0 50 JIAA Cc1cc(C)n2ncc(-c3noc([C@H]4CCCN(C(=O)c5ccc(Br)cc5C)C4)n3)c2n1 904377436 JJQNSTZTZXIUAI-INIZCTEOSA-N 495.381 4.487 0 50 JIAA O=C(Nc1ncc(Cc2cccc(Br)c2)s1)N[C@@H]1Cc2ccccc2NC1=O 1215456874 GZKUDMKQSYMNCS-QGZVFWFLSA-N 457.353 4.181 0 50 JIAA O=C(N[C@H]1CCCN(c2ccc(Br)cc2)C1=O)c1cccc(-c2ccccc2)n1 1875318480 RRJJVRDBSLJEDF-NRFANRHFSA-N 450.336 4.437 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2cccnc2)cc1 949971 DSUASAMWURZSDJ-UHFFFAOYSA-N 489.557 4.230 0 50 JIAA COc1cccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 1147325 YHZVGZNTYRRJCH-UHFFFAOYSA-N 456.589 4.392 0 50 JIAA COc1ccc(CNC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1162540 SEUUUFKDWRTFIL-UHFFFAOYSA-N 490.984 4.303 0 50 JIAA CCOC(=O)Cc1nnc(NC(=O)[C@@H](CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)s1 2746382 GUAFVQQHNHWUMD-OAHLLOKOSA-N 499.622 4.027 0 50 JIAA CC(=O)Nc1cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)cc2ncn(CCc3ccccn3)c12 11786355 QFABEALGHCADGA-OAQYLSRUSA-N 471.439 4.259 0 50 JIAA CSc1ncccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1 11868464 SGMOOXBAUPEJBP-QHCPKHFHSA-N 491.661 4.081 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1ccc(F)cc1)CC2 12098953 PWMMHJUPAPIYOX-RPBOFIJWSA-N 473.548 4.285 0 50 JIAA O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)N1 12159365 ARRNMMMMHVBCPC-GDLZYMKVSA-N 487.575 4.438 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC(Cc3ccccc3)CC2)CC(=O)N(Cc2cccnc2)C1=O 12159915 LCRIHYXDHBXPHE-WJOKGBTCSA-N 495.623 4.458 0 50 JIAA C[C@H](CCc1c[nH]c2ccccc12)N1CCc2c(c(C(=O)N(C)C)nn2CCC(F)(F)F)C1 14733447 XYQJSNXSDLZNRN-MRXNPFEDSA-N 461.532 4.398 0 50 JIAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c(OC)c1C 14882857 MUAOCCOHUGVPID-NRFANRHFSA-N 483.638 4.102 0 50 JIAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccncc4)n3)s2)c(OC)c1OC 14991432 HFTHFOHMIJHWCC-UHFFFAOYSA-N 451.552 4.396 0 50 JIAA O=C1N[C@H](CC(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)c2ccccc21 15006590 NZLCIQLSBMYQAX-RUZDIDTESA-N 479.584 4.255 0 50 JIAA O=C(NC1CCCCCC1)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2cccc(Cl)c2)o1 55131842 LAXANWADSZTJTA-UNMCSNQZSA-N 468.989 4.241 0 50 JIAA COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 70647134 IJNIQYINMSGIPS-UHFFFAOYSA-N 474.561 4.047 0 50 JIAA investigational Cc1cc(=O)c(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)c(CC2CCCC2)n1CCCN1CCCC1=O 104442115 MOSLNHYBKMFJCU-RBZQAINGSA-N 491.676 4.234 0 50 JIAA O=C(NCc1cccc(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758587 FOJUZSHURJJDFV-HSZRJFAPSA-N 496.970 4.116 0 50 JIAA COC(=O)C[C@H](c1ccccc1F)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263587872 MCVKXNSBPPMUAG-WGDIFIGCSA-N 481.476 4.163 0 50 JIAA C[C@H](C(=O)Nc1cccc(I)c1)S(=O)(=O)Cc1c(F)cccc1Cl 490731363 ICLOTPSSEPHCQL-SNVBAGLBSA-N 481.714 4.026 0 50 JIAA Cc1cc(NC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)nn1-c1cccc(C(F)(F)F)c1 1461318725 VKEJFVKXBOVMJM-OAHLLOKOSA-N 458.440 4.342 0 50 JIAA COc1cc(OC)c2cc(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)n(C)c2c1 1775968402 CIPMLCQEOYGYTD-UAPYVXQJSA-N 461.562 4.140 0 50 JIAA Cc1sc(=O)n(CC(=O)N[C@@H]2C[C@H]2c2ccc(Br)cc2)c1-c1ccc(F)cc1 1875320826 MJPQTPCJZUTGEV-ZWKOTPCHSA-N 461.356 4.459 0 50 JIAA C[C@H](C(=O)N[C@H](Cc1c[nH]c2cccc(F)c12)C(=O)O)c1cccc(C(=O)c2ccccc2)c1 2325869683 XZEWPPXOKKHRFF-QMHKHESXSA-N 458.489 4.454 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cc(C)cc(C)c1 1067084 FJMBNHJJWLTRQI-UHFFFAOYSA-N 478.614 4.401 0 50 JIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(C(C)C)cc1Br 1148069 BMWBMHONDDWBKD-UHFFFAOYSA-N 466.328 4.394 0 50 JIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(Br)c1 1169802 YSBTUCKOPFTURX-UHFFFAOYSA-N 454.777 4.066 0 50 JIAA O=c1/c(=C/c2ccc(-c3ccc(I)cc3)o2)sc2nc3ccccc3n12 2901171 RBYXBUAFKNUZNE-WQRHYEAKSA-N 470.291 4.322 0 50 JIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(OC)c3)[C@@H](c3ccccc3)C2)cc1 9382168 NGJKNFJQVBYTQY-XMMPIXPASA-N 463.559 4.448 0 50 JIAA Cc1nc(N2CCC(NCCc3ccc4ccccc4c3)CC2)nc2cc(S(C)(=O)=O)ccc12 12195131 BVDVKRUDYQRIAJ-UHFFFAOYSA-N 474.630 4.296 0 50 JIAA O=C(NCCc1c[nH]cn1)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 13961287 VUXOKPZKUVHGFE-UHFFFAOYSA-N 450.424 4.264 0 50 JIAA O=C1CN(C2CCN(Cc3ccccc3)CC2)C[C@H](OCc2ccncc2)CN1CCc1ccccc1 14740634 KTOWAEFNEBYGKY-SSEXGKCCSA-N 498.671 4.018 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)/C=C/c2ccccc2)CC1)N(C)C(=O)Cn1cccn1 14975547 UMJKLRRXAZLHDU-FQFCXHBISA-N 470.617 4.213 0 50 JIAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2 14999474 IEDSNXLBDWDDDF-OAQYLSRUSA-N 497.473 4.372 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1 16213509 YJBXIMGEJBPJTH-UHFFFAOYSA-N 497.539 4.173 0 50 JIAA O=C(NC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758637 DCUHQCUCYXITMS-JOCHJYFZSA-N 471.001 4.109 0 50 JIAA O=C(NCCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758657 LCILIMQHNXHPHG-XMMPIXPASA-N 493.007 4.019 0 50 JIAA Cc1ccc(C)c(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1 169758817 XVLQWWIUSUXIRG-XMMPIXPASA-N 476.552 4.401 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 252518085 ZLTDJHBOQGFQHN-YDSTWLSQSA-N 490.774 4.386 0 50 JIAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@H]2CCCO2)cc1 299787746 XUMANSAMVLDLMG-GPOLZQFCSA-N 481.589 4.340 0 50 JIAA Nc1c(-c2nc(-c3ccc(Br)cc3)cs2)c(O)cn1CCCN1CCOCC1 409413919 WAKZCDJTQLNIMY-UHFFFAOYSA-N 463.401 4.051 0 50 JIAA Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc6nc[nH]c6c5)CC4)cc3)o2)c1 498611508 BXYIHHQWSWUQCB-UHFFFAOYSA-N 492.539 4.187 0 50 JIAA Cn1cc(C(=O)N[C@@H]2CC[C@@H]3CN(C(=O)c4cnc(Cl)c(Cl)c4)C[C@@H]32)c2ccccc21 1875383497 WTZQXPCVRVZWDX-ACWOFJMJSA-N 457.361 4.161 0 50 JIAA Cc1cccc(C(=O)N2CC(C)(NC(=O)[C@H]3CCSc4ccccc43)C2)c1Br 2325829532 LSVHVEOLTXANEG-INIZCTEOSA-N 459.409 4.368 0 50 JIAA O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 789416 BCSASYBPQNJXQP-UHFFFAOYSA-N 457.777 4.142 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(I)cc2C(=O)NCc2cccnc2)cc1 1017535 GPFWKOXDENBPPB-UHFFFAOYSA-N 471.298 4.177 0 50 JIAA Cc1cc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)ccc1Br 1075971 BKSNBSORRHDVTA-UHFFFAOYSA-N 465.291 4.181 0 50 JIAA CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1ccc(OCc2ccccc2)c(OC)c1 1139624 SWSIBJLGDDQGOR-UHFFFAOYSA-N 451.519 4.197 0 50 JIAA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C)o2)nc1C 2843100 JJHXXDOCOSNPFY-KRWDZBQOSA-N 450.472 4.386 0 50 JIAA CCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)O)Nc1ccc(Br)cc1-2 2978296 NFFNCOULONGRPK-GOSISDBHSA-N 489.351 4.380 0 50 JIAA Cc1nnc(SCCNC(=O)C2CCN(c3nc(C)c4cc(C(C)C)ccc4n3)CC2)s1 11838863 VQXCEDYLEKLDKR-UHFFFAOYSA-N 470.668 4.346 0 50 JIAA CN(C)CC(C)(C)CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 11910119 FBKHHIHHQBAJQJ-UHFFFAOYSA-N 458.566 4.271 0 50 JIAA Cc1cccc(-c2cccc(C(=O)N3CCc4nnc(CCNC(=O)C5CCCCC5)n4CC3)c2)c1 12036763 MIPYVTHRDIZNPE-UHFFFAOYSA-N 485.632 4.191 0 50 JIAA CC[C@]1(C2CCN(Cc3ccc(Cl)cc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12122626 RMIVZGRSFFHBAO-HSZRJFAPSA-N 461.031 4.260 0 50 JIAA O=C(c1ccc(N2CCC(NCc3ccc(OC(F)(F)F)cc3)CC2)cc1)N1CCC[C@@H](CO)C1 12152674 HWHINRSGBIDJJR-HXUWFJFHSA-N 491.554 4.188 0 50 JIAA CCC[C@]1(C2CCN(Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12206762 UWIPXBMPSCMHQA-RPLLCQBOSA-N 455.643 4.367 0 50 JIAA CC[C@@H](C)n1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 15001269 KUGYGHALLQHAQQ-GOSISDBHSA-N 458.002 4.461 0 50 JIAA COCCNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1C(F)(F)F 52606414 SCXXNCVHZPYSRP-JXFKEZNVSA-N 478.540 4.080 0 50 JIAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccc(OC)c(OC)c1OC 170618427 PXRNIOVMGNNDFU-QHCPKHFHSA-N 498.963 4.470 0 50 JIAA C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)[C@@H]1C[C@H]2CC[C@H]1C2 245266076 IITFZHWEZVZAEG-SLCLMUJNSA-N 458.603 4.296 0 50 JIAA COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@H]1CCCc3c1[nH]c1c(Cl)cccc31)C=C2 253408794 LBPNQAUMVWDWIW-FQEVSTJZSA-N 479.964 4.388 0 50 JIAA biogenic CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257350315 WGNIKHUCDAWZRV-VSTGHDCXSA-N 476.610 4.107 0 50 JIAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)O)CC1 299778038 PBTZGZPKZJXBOD-JTHBVZDNSA-N 472.029 4.226 0 50 JIAA Cn1ncc(-c2ccc3c(c2)OCCO3)c1C(=O)NCc1ccc(OCc2ccccc2)cc1 1848444031 DAFVRKYOFKMTTG-UHFFFAOYSA-N 455.514 4.367 0 50 JIAA COc1ccc(OCC(=O)N2NC(=S)SC=C2c2ccc(Br)cc2)cc1 639513 OQCGBFWTYVOEKI-UHFFFAOYSA-N 451.367 4.200 0 50 JIAA NC(=O)c1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 881249 FXKJGVLSISNYDB-UHFFFAOYSA-N 485.565 4.433 0 50 JIAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)C)c1 1165467 PDODMUYQIAOQQO-UHFFFAOYSA-N 450.358 4.179 0 50 JIAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc(OC)c1OC 1187768 WKEJVIMYICDTEO-KRWDZBQOSA-N 492.812 4.125 0 50 JIAA CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 9263787 OFQVXALBRSSKAF-UHFFFAOYSA-N 495.605 4.084 0 50 JIAA O=C1C[C@@](CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 11785380 FWEICCJZDCYFFQ-YWEHKCAJSA-N 489.522 4.311 0 50 JIAA O=C([C@H]1CC12CCN(Cc1nc(-c3ccccc3)cs1)CC2)N1CCN(Cc2ccccn2)CC1 11910425 HFEXSOAQCZANKT-XMMPIXPASA-N 487.673 4.152 0 50 JIAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccc3ccccc3c2)C1 14542253 DMROCOJJYLILJO-VCTRFXNDSA-N 486.660 4.352 0 50 JIAA CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 16671991 LZMYOPGOVVWQQQ-UHFFFAOYSA-N 495.439 4.492 0 50 JIAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccco3)C2)cc1 170618274 VZYXPVXZUQPENJ-HXUWFJFHSA-N 493.994 4.235 0 50 JIAA O=C1CN(C(=O)CCC(=O)N2C[C@@H](c3ccccc3)O[C@H](c3ccc(F)cc3)C2)c2ccccc2N1 1875256268 VQFBFSLHXTVHOY-DQEYMECFSA-N 487.531 4.232 0 50 JIAA CN(C(=O)Cc1ccc(NC(=O)CNC(=O)c2ccc3ccccc3c2)cc1)c1ccccc1 2325710180 NAXPGMPPLIARED-UHFFFAOYSA-N 451.526 4.414 0 50 JIAA CC[C@H](O[C@H]1CCC[C@H](C)C1)C(=O)NS(=O)(=O)c1ccc(Br)cc1Cl 2325853414 OUDVLOMOEVBSTB-WHOFXGATSA-N 452.798 4.281 0 50 JIAA COc1ccc(Br)c(CN[C@H](Cc2c(Cl)cncc2Cl)C(=O)O)c1F 2325876098 KTLNKOQFCQTLLO-CYBMUJFWSA-N 452.107 4.084 0 50 JIAA COc1ccc([C@H](C)NS(=O)(=O)c2cc(C(=O)O)cc(Cl)c2C)cc1Br 2325876127 LFOZVWBQAXWUPL-JTQLQIEISA-N 462.749 4.157 0 50 JIAA COc1ccc(CCNC(=O)Cn2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1OC 959706 MQUNPYGXKJKSGO-UHFFFAOYSA-N 498.004 4.463 0 50 JIAA O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1058875 NESOWNUKXOYGHJ-UHFFFAOYSA-N 483.453 4.496 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CCSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)cc1 2256351 JOZPODCLMVTDOG-UHFFFAOYSA-N 457.577 4.161 0 50 JIAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 2949255 SYAVDUVGGYHKQD-YBEGLDIGSA-N 497.392 4.063 0 50 JIAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 9019618 DRCMJBISOWEHHK-UHFFFAOYSA-N 485.613 4.287 0 50 JIAA 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CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 165679721 HTNXRTIQLQKXHW-TXCZRRACSA-N 494.363 4.171 0 50 JIAA Cc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 248052310 AVRXFIJLJHDTAG-NXNJFABFSA-N 456.542 4.312 0 50 JIAA CCNS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nc3ccccc3[nH]2)c2ccccc2)cc1 252492709 MTOPTBSQZRGVNN-NRFANRHFSA-N 466.588 4.333 0 50 JIAA Cc1c(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cnn1C 299757944 IQVFGPRVENNQIQ-QHCPKHFHSA-N 456.537 4.195 0 50 JIAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2ccc(-c3cccnc3)cc2)CCCN1 1875240750 HRWYHYPFJWRMNC-SANMLTNESA-N 470.617 4.141 0 50 JIAA O=C(O)C[C@H]1C[C@@H](n2cc([C@H]3CC[C@H](CNC(=O)c4cc5ccoc5cc4F)CC3)nn2)CCO1 1875355395 JBKKZCQTDKVEGJ-PBWTXFEYSA-N 484.528 4.062 0 50 JIAA C[C@@H](C(=O)N[C@H](Cc1c[nH]c2cccc(F)c12)C(=O)O)c1cccc(C(=O)c2ccccc2)c1 2325869684 XZEWPPXOKKHRFF-WAIKUNEKSA-N 458.489 4.454 0 50 JIAA O=C1C[C@@H](c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CN1 1058417 CWMNFCVBAYRMNT-LLVKDONJSA-N 452.376 4.129 0 50 JIAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 1155516 JNOUHXKPQIBVOR-OAQYLSRUSA-N 452.898 4.002 0 50 JIAA COC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCC2 2109049 OYDNIUKWGRPZAD-UHFFFAOYSA-N 478.983 4.032 0 50 JIAA CN(Cc1ccn(C)n1)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2792088 LQZSINKYCHJJNJ-UHFFFAOYSA-N 454.865 4.136 0 50 JIAA O=c1/c(=C/c2ccccc2Br)sc2nc(-c3ccc(Cl)cc3Cl)nn12 2829451 NHTPVARFDYIVPN-AUWJEWJLSA-N 453.148 4.435 0 50 JIAA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 2867061 QMTKMTSLDKSDQE-UHFFFAOYSA-N 489.395 4.225 0 50 JIAA Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 2874623 YYVIBCUYOGTCBX-UHFFFAOYSA-N 468.341 4.173 0 50 JIAA COc1ccc(CCn2c(C)cc(=O)c(C(=O)N[C@@H](C)c3ccco3)c2C2CC2)cc1OC 11910083 HAYJWABRRFBECX-KRWDZBQOSA-N 450.535 4.378 0 50 JIAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3c(c2)OCO3)n1C[C@H]1CCCO1 12159307 YFXMHINVXWPGAG-OAQYLSRUSA-N 466.607 4.419 0 50 JIAA COCC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1 12218144 BVTIIKGHISMZQY-UHFFFAOYSA-N 461.440 4.261 0 50 JIAA COc1cccc(CCN[C@@H]2CCc3c(sc4ncn(CCCn5nc(C)cc5C)c(=O)c34)C2)c1 12279539 MTSTXQPYBXJRSN-OAQYLSRUSA-N 491.661 4.060 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCc3csc(C)n3)CC2)cc1 12338157 ADHVFFAAEXRXCR-UHFFFAOYSA-N 478.662 4.120 0 50 JIAA Cc1c(C(=O)N[C@H](C)c2nccs2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14988713 PZDVWZQAALHIGI-GFCCVEGCSA-N 453.549 4.288 0 50 JIAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@H]4[C@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 242548092 LCJGVSFMDQXVDC-HBNIMLCPSA-N 471.682 4.457 0 50 JIAA OC(CCN(CC[C@H]1CN2CCC1CC2)[C@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 248024606 KQESRIXJIRNIGA-FIBWVYCGSA-N 473.705 4.441 0 50 JIAA Cn1c(Cc2ccccc2)nc2cc(NC=O)cc(C(=O)N[C@H](CCn3ccnc3)c3ccccc3)c21 299764466 HAHGCLYLEYLRMH-RUZDIDTESA-N 492.583 4.490 0 50 JIAA CN(C)CCC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 1875257118 MQJRTGQHJXACMD-XMMPIXPASA-N 493.007 4.210 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2CC)sc2c1CCCCC2 649347 GNBFJIKMPYFEQA-UHFFFAOYSA-N 455.005 4.190 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cccc(Cl)c2)cc1 655790 PGVCLKIVRJIZEK-UHFFFAOYSA-N 458.923 4.211 0 50 JIAA O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 1138243 RJWFHVHEMOEYNB-UHFFFAOYSA-N 463.415 4.243 0 50 JIAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC 1232994 SXJUNHQOMZNRNQ-SFHVURJKSA-N 490.840 4.354 0 50 JIAA CCOC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 2880057 GGSFDXQLKYBZII-UHFFFAOYSA-N 467.493 4.090 0 50 JIAA Cc1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 2881822 AEIVLCUMXSCEKD-UHFFFAOYSA-N 457.987 4.387 0 50 JIAA aggregator COc1ccccc1NS(=O)(=O)c1cccc2c(S(=O)(=O)Nc3ccccc3OC)cccc12 3090139 VLWIWZCDKSHTFU-UHFFFAOYSA-N 498.582 4.459 0 50 JIAA COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(OC)cc2)nc1C 8590329 DOXFCGQVQYHNBX-LJQANCHMSA-N 476.510 4.411 0 50 JIAA Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)oc2c1C 8612382 PONULDQWLPAWAF-UHFFFAOYSA-N 454.548 4.083 0 50 JIAA CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C)C 8829017 QRKCGCNHZULPSK-KRWDZBQOSA-N 471.695 4.024 0 50 JIAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCc3ccncc3)c21 11784760 YFWLZGHKSZMICV-HSZRJFAPSA-N 475.593 4.311 0 50 JIAA C[C@]1(C2CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11911254 MDPCFHOXKXVXBE-AREMUKBSSA-N 495.986 4.388 0 50 JIAA CCOC(=O)N1CCC(N2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)CC1 12074096 UFQQQGBLQATNSB-KRWDZBQOSA-N 451.995 4.400 0 50 JIAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)COc2ccc(C(C)=O)cc2)CC3)cc1Cl 12097833 XCKQHKNBTSVDAS-HXUWFJFHSA-N 470.953 4.197 0 50 JIAA Cc1cc(C(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)n(C)n1 12338254 QEWMEJQDYIMWLV-UHFFFAOYSA-N 485.588 4.038 0 50 JIAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN(CCc2ccccc2)C1 14536053 OWRLPYACDXGQFS-FTJBHMTQSA-N 459.634 4.307 0 50 JIAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(CCC1=C(C)CCCC1(C)C)CC2 14753963 PFMDRPSZULMCNG-UHFFFAOYSA-N 468.642 4.244 0 50 JIAA CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15721492 YEBWACZYMHWWEK-OAQYLSRUSA-N 454.523 4.283 0 50 JIAA biogenic,in-vitro CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(Br)c1O[C@H](C)CC 16213453 XPIBOGREIISZES-BTAWCLGRSA-N 472.357 4.234 0 50 JIAA O=C1CC[C@H](N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CCN1Cc1ccc(F)cc1F 23338575 XDPUBLCEVLAEGM-IISQWACNSA-N 457.609 4.288 0 50 JIAA O=C(c1ccncc1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55326654 ZQKCFHSVVIEAQA-DEOSSOPVSA-N 488.607 4.474 0 50 JIAA COc1cc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Br)cc2)OC3)cc(OC)c1OC 169759798 CSJDPWHSIQVHMI-FQEVSTJZSA-N 488.338 4.195 0 50 JIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3ccc(OCCN4CCCC4=O)cc3)C2=C1O 888089041 DYLCSVXDNLOZOS-VWLOTQADSA-N 484.556 4.029 0 50 JIAA O=C1N[C@]2(CCc3ccccc32)C(=O)N1Cc1nc(-c2cccc(Cn3cnc4ccccc43)c2)no1 904492993 XISICFPVKFTSQM-NDEPHWFRSA-N 490.523 4.028 0 50 JIAA O=C(NCCc1nc(-c2ncc(-c3ccccc3)cn2)no1)Nc1ccc(Br)cc1 1875353470 UHZXVXKZZXNIRG-UHFFFAOYSA-N 465.311 4.320 0 50 JIAA O=C(N[C@@H](CNC(=O)C1(O)CCCC1)c1ccc2ccccc2c1)c1cncc2c1CCCC2 1875360582 IYQGBELYFXEHGY-VWLOTQADSA-N 457.574 4.006 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 837372 PCUUAEFHPADFBM-UHFFFAOYSA-N 494.194 4.029 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1051156 RERPSTJCYLAUGF-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2C)c1 2879278 OTRSCZBASBNBPA-UHFFFAOYSA-N 463.603 4.375 0 50 JIAA CC(=O)Nc1cc(C(=O)NCCc2c[nH]c3ccccc23)cc2ncn(CCc3ccccn3)c12 11790181 QUJOVVCKWHZYLU-UHFFFAOYSA-N 466.545 4.086 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c(C)c1 11790471 FQAVHVQXFPJZRQ-NDEPHWFRSA-N 476.621 4.478 0 50 JIAA CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc(NC(=O)[C@@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11841256 JUIUDZVDXRVPDR-QFIPXVFZSA-N 486.576 4.107 0 50 JIAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)Cc4ccsc4)c(C)o3)c2)cc1 12151581 YGWABMFPGXJAPE-UHFFFAOYSA-N 497.598 4.380 0 50 JIAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4ccoc4C)C3)c2)n1 12244777 AEHACFAFQWBXFB-UHFFFAOYSA-N 497.599 4.282 0 50 JIAA C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 12383185 VVNBQPDADNTIKJ-RKTOFFCOSA-N 451.032 4.214 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)CCc1ccncc1 14993339 ZMVPTCOZFQJVNJ-UHFFFAOYSA-N 454.530 4.475 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3c(F)cccc3F)n2)cc1NC(=O)C(C)C 16649269 HFWJNWTUTYLHBK-OAHLLOKOSA-N 454.477 4.291 0 50 JIAA O=C1C[C@H](c2ccccc2Cl)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19913626 ANSOEVOCNDLHGW-GOSISDBHSA-N 476.964 4.094 0 50 JIAA Cc1cc(Br)c(S(=O)(=O)Nc2ccsc2C(=O)O)cc1Br 155755134 DZJCXQXYSVBCDM-UHFFFAOYSA-N 455.149 4.081 0 50 JIAA CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12 169700487 UFDHGFTWQFLHRQ-AFSWVVJOSA-N 490.968 4.188 0 50 JIAA C[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816795 JRIPUGLQRTUKPL-UHFFFAOYSA-N 456.737 4.128 0 50 JIAA C[C@H](Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 245283983 PMZXNAUXNJQUOT-VYJAJWGXSA-N 488.629 4.333 0 50 JIAA COc1ccc(CN2CC[C@H](Nc3nccc(-c4ccc(Br)cc4)n3)C2=O)cc1 2325776427 MCKSRNCTHDDUQV-FQEVSTJZSA-N 453.340 4.128 0 50 JIAA CC[C@H](C)NC(=O)[C@H](c1cc(C)on1)N(Cc1cc(C)ccc1F)C(=O)c1cnn(CC2CC2)c1 2325839570 XRVWYTANFHKHFO-XDHUDOTRSA-N 481.572 4.335 0 50 JIAA CC(C)[C@@H](CC1CCCCC1)C(=O)NS(=O)(=O)c1cc(Br)cc2c1OCC2 2325853292 KXUMERYQHVTIDB-QGZVFWFLSA-N 458.418 4.432 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2cccnc2)cc1 1293894 RBFLZRFWUNVOLQ-UHFFFAOYSA-N 461.547 4.467 0 50 JIAA Cc1ccc(OCCN(C)C(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)cc1 11816040 OVBASJJDHHCXNC-UHFFFAOYSA-N 465.594 4.049 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)CSc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 12042737 UAUBGGOERNBOHW-AREMUKBSSA-N 490.673 4.292 0 50 JIAA COc1ccc(N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCCCCC5)C4)c3C2=O)cc1OC 12151853 ATFHSTOLEAZUGQ-LJQANCHMSA-N 491.588 4.123 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N(C)CCc2ccccc2)CC(=O)N(Cc2ccccc2)C1=O 12211802 LNLNHVHUFHZPLE-LJAQVGFWSA-N 454.570 4.283 0 50 JIAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2ccccc2C(F)(F)F)CC3)cc1 14745539 ZSBKCOGEIZNWJQ-UHFFFAOYSA-N 475.511 4.185 0 50 JIAA C/C(=C\c1ccccc1)CNc1cc(C(=O)N2CCCN(C)CC2)cc(S(=O)(=O)NC(C)(C)C)c1 14745803 FSEJTQIJTQEGBO-LTGZKZEYSA-N 498.693 4.057 0 50 JIAA O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 14992139 TZGDBLJSBOIJOX-UHFFFAOYSA-N 460.486 4.490 0 50 JIAA O=C(NC[C@H]1CCCO1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 226659088 XMLNSBAXTCUXGB-AZUAARDMSA-N 465.981 4.360 0 50 JIAA COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccc(Cl)cc3)O[C@H]2C1=O 229910556 DJCFEGKCLWXEAB-BHDDXSALSA-N 450.878 4.105 0 50 JIAA COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253403804 HLLBNIDNUZBTGM-NRFANRHFSA-N 498.535 4.388 0 50 JIAA biogenic O=C(NC(=S)Nc1ccc(F)cc1F)c1cc(I)ccc1Cl 1004675 PPNYHQFYBYYUDO-UHFFFAOYSA-N 452.651 4.350 0 50 JIAA COc1cc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(OC)cc1Cl 1127686 GIPVQGPTFTVSGK-UHFFFAOYSA-N 465.786 4.175 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 1219204 XDCLVXQNMADPMI-UHFFFAOYSA-N 452.532 4.006 0 50 JIAA CCCOC(=O)c1c(NC(=O)Cn2nc(C)c(Br)c2C)sc2c1CCCC2 2745735 JLXCWHDFTZYPJM-UHFFFAOYSA-N 454.390 4.408 0 50 JIAA Cc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1 2885233 KJDJULNZKOWFNF-UHFFFAOYSA-N 456.984 4.402 0 50 JIAA aggregator COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1Br 2971831 YHSRYNVTTQDIHP-UHFFFAOYSA-N 450.807 4.323 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8397813 UCNHHZDXZABKQZ-VOMPUTFMSA-N 473.381 4.105 0 50 JIAA Cc1csc2nc(COC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)cc(=O)n12 8607032 IZYJSSWDPDECTI-UHFFFAOYSA-N 453.907 4.327 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cc(C)cc(C)c2)cc1OC 8989991 LISCGEKGLHAUQD-HXUWFJFHSA-N 482.602 4.393 0 50 JIAA Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1 9144566 UVWLJQLOWDJYJD-QHCPKHFHSA-N 485.584 4.033 0 50 JIAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3ccccc3C)cc(S(=O)(=O)N(C)C)c2)cc1 14733402 NVEHMFQFIDURQC-LJQANCHMSA-N 481.618 4.357 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CSc2nc(C)cs2)O3)n1 15072828 QAQSTGBZVQSMBP-CQSZACIVSA-N 479.052 4.496 0 50 JIAA Cc1cccc(-n2c(S)nc(=O)c3c(C(=O)O)cc(-c4cccc(OC(F)F)c4)nc32)c1 20605720 KKZVRXCSTZFMRZ-UHFFFAOYSA-N 455.442 4.344 0 50 JIAA CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101326442 GYRDWOBVPDFQIO-VRIGVRMUSA-N 493.401 4.368 0 50 JIAA O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 101513801 DAEGRKBSSXRRQD-NNMXDRDESA-N 476.476 4.431 0 50 JIAA O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1 245255176 FXSIPIBKXVOZHF-WTJREBSOSA-N 476.558 4.272 0 50 JIAA CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COC(=O)c1nnc(O)c2ccccc12 952962058 XPTHUNXYSKWKCO-UHFFFAOYSA-N 495.488 4.175 0 50 JIAA Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCC[C@@]3(C)Cc3ccc(F)cc3)c2)no1 1472580445 QVPHTRFXKJPSLQ-QHCPKHFHSA-N 457.527 4.160 0 50 JIAA COC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4nnc(-c5ccc(C)cc5)o4)cc3)cn2)CC1 1875319577 IWPXMRIKVDLGRG-UHFFFAOYSA-N 498.543 4.248 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 717895 QIEVINFXHRKUEC-BJKOFHAPSA-N 459.498 4.494 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 1174483 VRYUFWSZOYGTBD-UHFFFAOYSA-N 471.284 4.426 0 50 JIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 1460063 YKRVKVVSYJTMPT-UHFFFAOYSA-N 499.535 4.345 0 50 JIAA CCn1nc(C)c(CN(C)C(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C 2777668 YCRSXUUNRGFHHY-UHFFFAOYSA-N 476.341 4.424 0 50 JIAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 2867030 YEBIDXPWYHXGRC-LLVKDONJSA-N 482.368 4.483 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 2999876 MBCHBGNGWMFDMY-UHFFFAOYSA-N 477.565 4.205 0 50 JIAA COCC(=O)Nc1cc(C(=O)NC2CCCCCC2)c2c(c1)ncn2Cc1ccc(F)cc1 11789997 LJLKYRNTBVKYFL-UHFFFAOYSA-N 452.530 4.261 0 50 JIAA CCC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CCc2cccs2)C1=O 11870987 CCTKUZWYUAUUNV-ZMXFDXOUSA-N 483.609 4.472 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)N1CCC(Oc3cccnc3)CC1)C[C@H](c1ccsc1)O2 12099008 OGZTYFCNHJADRY-RUZDIDTESA-N 463.603 4.457 0 50 JIAA CN1CCC(N(C)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4ccsc4)C3)c2)CC1 12218848 QJDIUGYSHFXVEQ-QHCPKHFHSA-N 455.668 4.134 0 50 JIAA CC[C@@]1(C2CCN(Cc3ccc(C)cc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12244650 OYCHLSGTSRSDLS-MHZLTWQESA-N 463.578 4.145 0 50 JIAA O=C(COc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc4cnccc34)CC2)[C@H]1O 14964651 IOFJELQVFWFDGQ-IHLOFXLRSA-N 493.607 4.379 0 50 JIAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 14974255 INQUAWSXFHSBMF-SHQCIBLASA-N 488.584 4.350 0 50 JIAA O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1C/C(Cl)=C/c1ccccc1)N1CCOCC1 14987271 NZBIPDBCMVLSSN-MLFZNQTGSA-N 461.002 4.499 0 50 JIAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c1C 14994131 DEXZHBWHWNNCNC-UHFFFAOYSA-N 473.617 4.296 0 50 JIAA CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15721360 JOOIZTMAHNLNHE-OAQYLSRUSA-N 454.523 4.283 0 50 JIAA biogenic CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1 15768433 DJHFVDWLYZYMMX-KGENOOAVSA-N 458.470 4.002 0 50 JIAA CC1CCN(S(=O)(=O)c2cc(C(=O)OCC(=O)c3ccccc3)c(Cl)cc2Cl)CC1 16114978 NVEGHNXXVXKTHP-UHFFFAOYSA-N 470.374 4.454 0 50 JIAA CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(-c2ccccc2C)c1=O 16662308 CZOXSVCTRSRWHN-UHFFFAOYSA-N 452.561 4.149 0 50 JIAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@H]3C1)c1ccccc1CC2 19371884 CGUZVNGKGNOPPX-QHCPKHFHSA-N 462.594 4.188 0 50 JIAA Cc1nn(CC(=O)Nc2ccc(Br)cn2)c2nc(C3CC3)cc(C(F)(F)F)c12 20602468 FQGMCUUZSZUFDO-UHFFFAOYSA-N 454.250 4.432 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 64053368 ZQPRANCSUFDMIT-VWLOTQADSA-N 474.630 4.097 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 245256555 RFOHBWLXJKQNSB-GZFHLBNCSA-N 489.934 4.019 0 50 JIAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)OC)[C@H]2NC(=S)N1c1cccc(C(F)(F)F)c1 245258151 LMFJWAYJALDTDL-FIKGOQFSSA-N 466.481 4.438 0 50 JIAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cc2O1 253415095 ZPQXCFDPTKIRST-NRFANRHFSA-N 485.540 4.491 0 50 JIAA biogenic Cc1ccc(N2C(=O)/C(=C\Nc3cccc(C(=O)N4CCOCC4)c3)c3ccccc3C2=O)cc1 917605204 WROMGPWAXOEFLG-BWAHOGKJSA-N 467.525 4.107 0 50 JIAA O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857699881 CCNRGXXXBKFIIE-XMMPIXPASA-N 459.594 4.184 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(Cl)c1)c1ccccc1 2890420 FNSYHRDAYNZHES-GOSISDBHSA-N 485.005 4.343 0 50 JIAA Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4Cl)c3)nc2s1 8607226 NOXMOFXPOUONCF-UHFFFAOYSA-N 483.933 4.092 0 50 JIAA O=C(NC[C@@H]1CCC2(CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)O1)c1ccco1 12024899 AUTNGTQMCMMHRU-FQEVSTJZSA-N 454.958 4.062 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCN(c3ccccc3F)CC2)(Cc2ccc3ccccc3c2)N1 12097595 WTRQRACGNRHHMS-NDEPHWFRSA-N 459.565 4.299 0 50 JIAA CCOc1ccc(CN2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCc2ccc(OC)cc2)cc1 14530772 CWDSSKLHAMPOLD-UHFFFAOYSA-N 479.621 4.344 0 50 JIAA Cc1c(C(=O)NCC2(c3ccccc3)CCCC2)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12 14990421 KAVDCKVRWJRKKZ-SFHVURJKSA-N 498.674 4.088 0 50 JIAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2csc(C)n2)CC1 15005985 RCURVSSDMNJGHK-HHHXNRCGSA-N 492.689 4.388 0 50 JIAA CCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2ccsc2)C3)CC1 20600570 DRIIDJCJSYBYHZ-QHCPKHFHSA-N 465.644 4.375 0 50 JIAA CCN1CCC[C@H]1CNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 20774876 IWKOBMFDDZMHNI-QFIPXVFZSA-N 461.610 4.202 0 50 JIAA O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccc(Cl)cc23)CC1 245255005 DIUHFZGPCPYFHE-QAQDUYKDSA-N 463.969 4.092 0 50 JIAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O 247865281 IOWYQQPKKPAEHG-ZBAMRAGRSA-N 470.356 4.041 0 50 JIAA Cc1cc(C)cc(Oc2ccc(CNC(=O)Cc3csc(NS(C)(=O)=O)n3)cc2C)c1 1875257224 OEVAIJHHGXJPMR-UHFFFAOYSA-N 459.593 4.091 0 50 JIAA CCc1ccc(O[C@H]2CCCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)C2)nc1 1875268426 PBZMQROIVPXPOU-FQEVSTJZSA-N 483.565 4.268 0 50 JIAA Cc1ccccc1C[C@@H](CO)NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861029 CRFCJLGUUGJRBK-SANMLTNESA-N 477.568 4.183 0 50 JIAA Cc1nn(C)c(C(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)c1Br 654317 RCBWHRFGIHFMGP-UHFFFAOYSA-N 481.192 4.367 0 50 JIAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c(OC)c1 1088866 LUIAKRWBQJZPSM-UHFFFAOYSA-N 461.543 4.442 0 50 JIAA CCOc1ccc(CCNC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1OCC 1420942 DSTXANLDFHYFLR-UHFFFAOYSA-N 471.557 4.370 0 50 JIAA COc1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(OC)c(OC)c2)cc1OC 4015776 KVQSLKIBBHLTLG-UHFFFAOYSA-N 474.558 4.225 0 50 JIAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3Cl)CC2)c1 11786577 QYYNZNMYSJZMSM-UHFFFAOYSA-N 499.055 4.498 0 50 JIAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc2c(c1)OCCO2 14279439 IDKDCRAIFGWHLS-UHFFFAOYSA-N 483.977 4.387 0 50 JIAA CC(=O)Nc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 14537616 IGPBEXROURYNJL-UHFFFAOYSA-N 497.599 4.039 0 50 JIAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 16285772 TXVBZQVZNWJDSJ-UHFFFAOYSA-N 487.984 4.023 0 50 JIAA O=C(CS[C@@H]1CC(=O)N(c2cccc(Br)c2)C1=O)Nc1ccc(Br)cc1 100033980 MEZOTDYHVSSYDO-OAHLLOKOSA-N 498.196 4.215 0 50 JIAA Cc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618208 BISDVMLKDGKCBT-HSZRJFAPSA-N 487.578 4.046 0 50 JIAA CN(C)c1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccccc2)c1 225516015 HFYQKPYUIUERQN-XMMPIXPASA-N 462.575 4.116 0 50 JIAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCCc1ccc(F)cc1 253471122 MCLWFPZVRAZBBB-HXUWFJFHSA-N 475.472 4.247 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N3CCC([C@H]4C(=O)Nc5ccccc54)CC3)C2)c1 1318185930 FSQPTDJGSVMVTD-SQJMNOBHSA-N 459.590 4.130 0 50 JIAA CCOC(=O)[C@H](C)C1CN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1857529126 DTSGUCIEBBMMCI-GFCCVEGCSA-N 461.440 4.488 0 50 JIAA O=C(O)c1cccc(S(=O)(=O)Nc2ccc(-c3ccccc3OC[C@H]3CCOC3)cc2)c1 1875323004 RNHJQHRVZDYTOT-KRWDZBQOSA-N 453.516 4.268 0 50 JIAA CCn1c(COC2CCCCC2)nnc1N1CCC(CNC(=O)OCc2ccccc2)CC1 1875333819 MUSJNWXMESKTCW-UHFFFAOYSA-N 455.603 4.290 0 50 JIAA Cc1ccc(-n2ncc(NC(=O)N3CCN([C@@H](C)C(=O)N4CCCCCC4)CC3)c2C(C)C)cc1 2325828347 FCVTZASXIJHSIF-QFIPXVFZSA-N 480.657 4.245 0 50 JIAA O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2 1058079 RCZSKAATRTWUKI-UHFFFAOYSA-N 454.533 4.031 0 50 JIAA O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1cccs1)Nc1ccc(F)cc1 1077771 ANTMAISSEMRPIJ-HXUWFJFHSA-N 453.564 4.414 0 50 JIAA CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(F)c(Cl)c1 1110695 BCZSIYANBRNQQP-UHFFFAOYSA-N 460.958 4.474 0 50 JIAA Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c(C)c1 1128076 LYAIGUNUBORHEJ-UHFFFAOYSA-N 479.602 4.276 0 50 JIAA C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1133545 AOPZYSFMVHOEMJ-MRXNPFEDSA-N 454.504 4.001 0 50 JIAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 1186092 DSRMZDGBMJNYHA-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 1198350 FUFRUPHCKOQROQ-UHFFFAOYSA-N 496.585 4.323 0 50 JIAA CCOC(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2318509 JHBOEHWGZJWLHM-ZDUSSCGKSA-N 494.354 4.342 0 50 JIAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Br)cc1)N(CCN(C)C)C3=O 2858691 FLUBZNRSVSZOKE-HXUWFJFHSA-N 455.352 4.279 0 50 JIAA CC[C@@H](C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 8613899 KAQDWGCBQKQCTK-QHCPKHFHSA-N 459.546 4.474 0 50 JIAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Br)cc1 8861346 VHESNVUBXRQWFT-CPNJWEJPSA-N 469.291 4.238 0 50 JIAA CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccccc1 9090553 VVWWBSYDVRYYOY-UQBPGWFLSA-N 473.573 4.408 0 50 JIAA O=C(Cc1ccc(N2CCC(NCCc3nc4ccccc4[nH]3)CC2)cc1)NCc1ccccc1 11789369 PPAGQAQPTZHEPN-UHFFFAOYSA-N 467.617 4.223 0 50 JIAA O=C(NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)c1[nH]c(=O)nc2ccccc12 12040478 FIFWFORDEVURLG-GOSISDBHSA-N 481.430 4.222 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N(C)Cc2nc3ccccc3s2)c1 14992872 SYOSMPRHZNJJFP-UHFFFAOYSA-N 474.586 4.241 0 50 JIAA CCc1ccc2oc(C(=O)N(Cc3ccc(OC)c(OC)c3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 16391783 YMBOWSRHXUJLPX-LJQANCHMSA-N 471.575 4.150 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NC/C(Cl)=C/c2ccccc2)CN1C1Cc2ccccc2C1 20149135 BBQPKXYSFDKHCW-QORLTHFCSA-N 487.047 4.178 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 245309443 CWOOILYRPZLLAA-UDFVPUEDSA-N 469.928 4.297 0 50 JIAA CCC1(CC)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)C1=O 920819859 NPNJWXLZYZVXGO-UHFFFAOYSA-N 476.455 4.007 0 50 JIAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cc2c(cc1Cl)OCO2 1875287806 ACQPQVMBNQZAPX-CYBMUJFWSA-N 477.912 4.182 0 50 JIAA c1ccc2c(c1)OC[C@@H](Cn1nc(-c3ccc(N4CCCC4)cn3)nc1-c1cnn3ccccc13)O2 1875348282 LSKKMMAWEPYQLU-HXUWFJFHSA-N 479.544 4.095 0 50 JIAA C[C@H](Sc1nc(CC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(N)=O 2325852683 OGZWHEMXMNLQMN-NSHDSACASA-N 466.510 4.371 0 50 JIAA Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(NC(=O)c2ccccc2F)cc1 1185682 QMOJSTONRDPDQX-UHFFFAOYSA-N 475.549 4.282 0 50 JIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@]3(C)CC3(Br)Br)c2C(N)=O)C1 2764266 WSENSBSUNGSQIX-ANRSDYALSA-N 464.223 4.197 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)N(C)C[C@@H]2CCN(CC(C)C)C2)Cc2ccccc2O1 11841392 KTMOLJJWWDOPEM-WXVAWEFUSA-N 465.638 4.067 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2c(C)noc2C)O3)c1 11909847 HTTRNFFLLIWEEE-GOSISDBHSA-N 456.926 4.291 0 50 JIAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(C[C@H](C)CCC=C(C)C)CC2 12034447 WSLOCQSMNAYHER-OAQYLSRUSA-N 481.637 4.036 0 50 JIAA Cc1csc([C@@H](C)N(C)C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)n1 12037972 VIUCTJQIIUMTLP-PEBXRYMYSA-N 479.524 4.239 0 50 JIAA O=C1/C(=c2/sc3nc4ccccc4n3c2=O)c2cc(Br)ccc2N1Cc1ccccc1 13204957 XDUYHAHOEUROFW-QZQOTICOSA-N 488.366 4.136 0 50 JIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc(OC)c(OC)c1Cl)CC2 14732036 ZAGYUJHWSOEJSP-UHFFFAOYSA-N 498.023 4.143 0 50 JIAA CCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)o1 14732452 PQHFYBYBLSOSAQ-UHFFFAOYSA-N 472.589 4.279 0 50 JIAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)cc1C 14970681 XEKXMTZBMYAZPK-UHFFFAOYSA-N 487.575 4.304 0 50 JIAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H](c1cccnc1)N1CCCCC1 14986646 JVHRSHIVHBDAHO-GMAHTHKFSA-N 485.028 4.162 0 50 JIAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCCc2ccccn2)C1 14991089 UMVVCUHEGPAPJD-OAQYLSRUSA-N 487.600 4.447 0 50 JIAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 15767564 HGYNAKOVZBOBFU-LDADJPATSA-N 455.264 4.150 0 50 JIAA O=C1CC[C@H](N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CCN1Cc1ccc(F)c(F)c1 22922697 DNSFVCBOXDCIPD-XPDMPJPRSA-N 457.609 4.288 0 50 JIAA COc1cc(OC)cc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)c1 225515320 DTCBUYOBOPZAPY-OAQYLSRUSA-N 485.587 4.128 0 50 JIAA C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238950638 ZFLVFYAYYSHTLA-KKUMJFAQSA-N 461.942 4.100 0 50 JIAA Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(Cl)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588775 YFHYJOKJVKXOOB-FQEVSTJZSA-N 486.927 4.163 0 50 JIAA COC(=O)c1nc(-c2ccc(C)cc2)oc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1 1857799270 UNXLAXOFOUFSSS-UHFFFAOYSA-N 481.530 4.146 0 50 JIAA Cc1cc(N[C@@H]2CCN(c3ccc(Cl)cc3F)C2=O)n2nc(C)c(Br)c2n1 1875341513 WEGLEPCHCCMDGR-CYBMUJFWSA-N 452.715 4.119 0 50 JIAA O=C(NCc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)CC1 2325704951 FDBQWPGRXPJOHZ-UHFFFAOYSA-N 481.596 4.448 0 50 JIAA Cc1noc([C@@H](NS(=O)(=O)c2cnc(-c3ccc(Br)cc3)s2)c2ccccc2)n1 2325879016 FTFVQIFNHLICIE-KRWDZBQOSA-N 491.392 4.332 0 50 JIAA CC[C@]1(c2ccc(NC(=O)CCCSc3nc4ccccc4[nH]3)cc2)CCC(=O)NC1=O 2325883222 CKFZMJYSSQSTHA-XMMPIXPASA-N 450.564 4.158 0 50 JIAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1OC 1129382 AFONUPYKGCFNNM-HSZRJFAPSA-N 480.586 4.075 0 50 JIAA COc1cccc(N(CC(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 2988800 HRHIAERXTQMVOF-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9427614 YNLMOSGRZHFJGL-HSZRJFAPSA-N 493.560 4.374 0 50 JIAA O=C1C[C@](CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 11785382 FWEICCJZDCYFFQ-UFHPHHKVSA-N 489.522 4.311 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@H]3CCCN(C(C)C)C3)c21 12152482 XFNJQCPEWBXRKR-HXUWFJFHSA-N 483.657 4.052 0 50 JIAA CSc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1 14186092 WYMLLPICOXVLDL-UHFFFAOYSA-N 495.670 4.261 0 50 JIAA COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(C[C@H]3CCCN(C)C3)n2)s1 14981601 LUKGTKMMHHMYFK-KRWDZBQOSA-N 471.627 4.295 0 50 JIAA O=C([C@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2)N1CCN(c2ccccn2)CC1 14996537 LJIJPLCGNNPRDL-VPUSJEBWSA-N 486.660 4.333 0 50 JIAA O=C(NCc1ccccc1Cl)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1cccc(Oc2ccccc2)c1 64157893 XZEQBOYWSDFJMA-BWKNWUBXSA-N 488.979 4.251 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239402605 QVKFTWBBLOQXEA-DIPHUWLNSA-N 460.961 4.251 0 50 JIAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 253487551 LQSGRURSAZWYKP-RBQRNVLBSA-N 494.592 4.056 0 50 JIAA CC[C@H](CNC(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2)Oc1cccc(F)c1 1466046001 OVHQRQJEMHZGED-LJQANCHMSA-N 458.534 4.493 0 50 JIAA O=C(N[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C1CCN(C(=O)N2CCOCC2)CC1 1875252913 IZGIMEXODCGFAM-QFIPXVFZSA-N 493.501 4.214 0 50 JIAA COc1ccccc1[C@H](NC(=O)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1ccccc1 1875256679 ODRRMNXDTCUNDQ-RWUBSVTLSA-N 458.583 4.492 0 50 JIAA O=C(Nc1cncc2ccccc12)[C@H](NC[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1 2325818611 MSMKVLKCBNTHPS-FTBPSBKWSA-N 493.007 4.328 0 50 JIAA COc1ccccc1Cn1cnc2cc(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)ccc21 2325841301 NODAOVCZXOMVOH-UHFFFAOYSA-N 461.953 4.104 0 50 JIAA Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCCCC2)c2cc(Cl)ccc2Cl)cc1 863043 VIUBVIHAKUQVQY-GOSISDBHSA-N 457.423 4.344 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 884680 LXSVPCRFEUCQFU-RDJZCZTQSA-N 452.868 4.169 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Br)cc1 1143181 BTMVVZAEPBEREQ-UHFFFAOYSA-N 475.368 4.245 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1Br 1172271 SKSMUTMQNHINOZ-UHFFFAOYSA-N 498.830 4.465 0 50 JIAA NC(=O)C1CCN(c2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)CC1 1176321 VCYQEYMLRMEBID-UHFFFAOYSA-N 458.353 4.367 0 50 JIAA COCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2755343 BVCBDDCXBSAZHB-RYUDHWBXSA-N 481.700 4.336 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H]2CCc3ccccc32)c2c(c1)ncn2Cc1ccc(F)cc1 11789686 XYJHPVWRPCSGCM-HSZRJFAPSA-N 472.520 4.226 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)CC3CCCCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11880522 KJMGPNFYKHIXCO-SANMLTNESA-N 480.653 4.321 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](C(=O)c3cccnc3)C2)(Cc2cccc3ccccc23)N1 12038739 IKCMRIOCRYOUBQ-FUFSCUOVSA-N 469.585 4.328 0 50 JIAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(C3CCSCC3)CC2)N1CCc1ccccc1 14534884 WMOFVSZREMHUPG-UHFFFAOYSA-N 463.647 4.424 0 50 JIAA COc1cccc(CN2CCN([C@H]3CCc4c(sc5ncn(C6CCCC6)c(=O)c45)C3)CC2)c1 23362557 OXEZYNVWCDHXES-NRFANRHFSA-N 478.662 4.257 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1Cc1ccccc1 55309607 PRMLHNMQRGOFPJ-AMGIVPHBSA-N 465.553 4.448 0 50 JIAA CC(=O)OCCC[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 71770818 IXVIMBALVFGAKY-BJXNULJOSA-N 464.643 4.396 0 50 JIAA O=C(COc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)cc1)c1ccc(Cl)cc1Cl 239235462 WAKABEMOIVMCDC-YTDOTRJDSA-N 460.313 4.391 0 50 JIAA COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccc(Br)s2)[nH]n1 409414916 ZAUQNIKOTBFTRQ-CRAIPNDOSA-N 481.460 4.254 0 50 JIAA Cc1ccc(Oc2ccc(NC(=O)c3cnn(-c4ccc(O)nn4)c3C(F)(F)F)cn2)cc1 2325712554 GYXKAPUECGXLKK-UHFFFAOYSA-N 456.384 4.135 0 50 JIAA COC(=O)c1cc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)ccc1Cl 1118872 XQXROYYAPNNVLU-UHFFFAOYSA-N 472.950 4.345 0 50 JIAA CC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1149870 BWPUBQFIXKZWFJ-QGZVFWFLSA-N 452.532 4.475 0 50 JIAA O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2C[C@@H](c3ccccc3)CC2=O)c1 1440677 WSUZEUHQPIWCQS-SFHVURJKSA-N 454.935 4.297 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCSCC4)c(Cl)c3n2)cc1OC 1517232 IYFTXJGFWFWXAB-UHFFFAOYSA-N 486.903 4.275 0 50 JIAA COc1cc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc(OC)c1 8591799 ZAVPTLLJRZQFPY-QFIPXVFZSA-N 479.558 4.440 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cccc(C)c3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 12037497 RQHGTJDXKAVGSV-MHZLTWQESA-N 488.632 4.281 0 50 JIAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCCc3cscn3)c2n1Cc1ccccc1 12242440 RXLDNHWHDJAGJP-UHFFFAOYSA-N 461.591 4.417 0 50 JIAA COc1ccc(/C=C/C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(F)c(F)c2)cc1OC 12280079 CBGRDQNVJDCNGS-PYJQOMOHSA-N 456.489 4.263 0 50 JIAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 12281560 WUFIGSBROCLAHE-NRFANRHFSA-N 476.598 4.469 0 50 JIAA O=C(Nc1ccc(Br)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101314359 BBAWDZWRKFGTFX-GAMLAWPCSA-N 499.792 4.459 0 50 JIAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101864153 VDCZIIXZVHYTSM-AUSJPIAWSA-N 453.391 4.494 0 50 JIAA O=C(Nc1ccccc1)OCc1c(COC(=O)Nc2ccccc2)[n+](=O)c2ccccc2n1O 136719199 IFYASMYMMQPXOQ-UHFFFAOYSA-O 461.454 4.291 0 50 JIAA O=C(O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169619905 NVFWZESBBLXBLJ-RVGFXMDRSA-N 489.953 4.336 0 50 JIAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1CCC[C@@H](C(F)(F)F)C1)CC2 229511760 XTOBYEYMSXNORT-NTKDMRAZSA-N 462.512 4.452 0 50 JIAA COc1cc([C@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253470950 IRLHKHQIZQKGGU-INIZCTEOSA-N 457.866 4.205 0 50 JIAA O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 263585700 LMMYELWEHGMCKB-SEXOINJZSA-N 469.541 4.154 0 50 JIAA biogenic O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@@H](NCc1ccccn1)CC3 299770118 LSQWBUJEBFVJHM-KRWDZBQOSA-N 450.995 4.396 0 50 JIAA CCN(CC1CCN(C(=O)c2cccc3oc(C)nc23)CC1)C(=O)c1cccc(C(F)F)n1 1875327451 XTHYHIRNPLERAK-UHFFFAOYSA-N 456.493 4.483 0 50 JIAA NC(=O)Cc1ccc(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)cc1 2325825531 UCGDLADOLACMHG-HSZRJFAPSA-N 455.341 4.476 0 50 JIAA CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cc(OC)cc(OC)c1 1068522 OEUIEZWSVFREJS-UHFFFAOYSA-N 490.969 4.153 0 50 JIAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1ccccc1)Cc1ccccc1 1072671 ZTFIHBRNTWYFOE-QHCPKHFHSA-N 466.578 4.455 0 50 JIAA CSc1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 3016995 IXSVXOYOUWQKQF-UHFFFAOYSA-N 456.589 4.392 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)Cc2cccs2)cc2ncn(CCc3ccccc3)c12 12148923 VWFVADODOZZHHB-UHFFFAOYSA-N 462.575 4.198 0 50 JIAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14533494 YETFPYGETXPWIP-LBNVMWSVSA-N 469.629 4.446 0 50 JIAA O=C1c2cccc(N3CCN(Cc4c(F)cccc4F)CC3)c2C(=O)N1CCc1ccccc1F 14992186 GIMVPSVZTTWKCU-UHFFFAOYSA-N 479.502 4.265 0 50 JIAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C)c(C)c2)CC3)o1 14995959 AHTGVZUYDOLAGE-QHCPKHFHSA-N 479.625 4.210 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 20045829 LUZQDBJLHMUAOZ-XMMPIXPASA-N 483.012 4.066 0 50 JIAA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2 218040840 PDUKRCJHRDYTQD-HNNXBMFYSA-N 474.421 4.409 0 50 JIAA biogenic COc1ccc(-c2cc(C(=O)N[C@H](CCSC)c3nc4ccccc4[nH]3)[nH]n2)cc1OC 223221625 BFBWYIUIERBFAB-QGZVFWFLSA-N 451.552 4.194 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 238924070 QSLWCGBKRYOZIA-IFBUNOGVSA-N 490.606 4.123 0 50 JIAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1ccc3c(c1)nc(C(C)C)n3C)C=C2 253411285 OLAULXVUFAWTGH-UHFFFAOYSA-N 462.550 4.098 0 50 JIAA biogenic O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775968516 MSGPBYZGLASHPR-UHFFFAOYSA-N 490.991 4.039 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](Cc3ccccc3)c3n[nH]c(C(C)C)n3)CCSCC2)o1 1776111302 MWEPXVGBWYEROH-LJQANCHMSA-N 496.633 4.150 0 50 JIAA COc1cccc(OC)c1/C=C/C(=O)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1 1857800326 XXLASEHHNOXOGH-IENJSVCTSA-N 478.781 4.003 0 50 JIAA CC[C@@H]1CCC[C@@H]1C(=O)N1CC2(C1)CN(C(=O)[C@]13CCC[C@@H]1C3(F)F)Cc1ccccc1O2 1875346338 AMMREKKSNFVUOC-JIMNKCNDSA-N 458.549 4.250 0 50 JIAA Cn1cc(Br)c(C(=O)Nc2c(F)cc(Br)cc2Br)n1 676175 AIDROXZSIOGMNB-UHFFFAOYSA-N 455.907 4.099 0 50 JIAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cccc(OC)c1OC 1459639 QQTQQMFNRBEDPZ-UHFFFAOYSA-N 457.910 4.070 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 2876879 YTFKETWXHRXPHX-UHFFFAOYSA-N 458.967 4.146 0 50 JIAA Cc1cc(=O)c(C(=O)NCC2C3CC4CC(C3)CC2C4)c(C)n1C[C@@H]1COc2ccccc2O1 12149382 FLZDXRHFVGKRBF-XJTMZFCOSA-N 462.590 4.107 0 50 JIAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CCC(C(N)=O)CC2)C1 12381407 HFRRMVWDLYQBNE-SFHVURJKSA-N 467.635 4.489 0 50 JIAA COc1ccc(CN2C[C@@H](COc3cccc(F)c3)C[C@@H](C(=O)NC3CCCC3)C2)cc1OC 14535608 FNXCPTOMJIVRFZ-LEWJYISDSA-N 470.585 4.419 0 50 JIAA CCOC(=O)c1sc(NC(=O)[C@H]2CC(c3ccccc3Cl)=NO2)c(C(=O)OCC)c1C 16425155 XMWODONNJKYHTC-OAHLLOKOSA-N 464.927 4.195 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19832064 CCHLNDXFRAKIAT-DEOSSOPVSA-N 464.993 4.441 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2cccc3cccnc23)cc1 22033101 BKBZYWGXTUIIGN-UHFFFAOYSA-N 459.571 4.097 0 50 JIAA Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 95557779 AKJBLKUZXRMECW-UHFFFAOYSA-N 456.381 4.296 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239415374 UGFHVYFTQTZOJQ-MRIDXKINSA-N 470.525 4.063 0 50 JIAA CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)sc2c1 1775942385 GWFGNTRKXRXUBG-WKILWMFISA-N 483.615 4.101 0 50 JIAA O=C1c2ccccc2CN1C[C@H](CNC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1 1775942537 ZIQJIFISVXMHOH-DEOSSOPVSA-N 454.570 4.291 0 50 JIAA COc1ccc2cc1OCCCN(Cc1ccccn1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857696979 HIKGIFIFQDNCTM-UHFFFAOYSA-N 484.600 4.106 0 50 JIAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(OC3CCCC3)c2)c1 1875253850 RYRTVLRTJFFUSE-HSZRJFAPSA-N 451.523 4.292 0 50 JIAA Cc1ccccc1C1CC(N(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)C1 1875303040 SEPYNYYLCWUNFA-UHFFFAOYSA-N 476.664 4.029 0 50 JIAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(OC)cc1OC 1067161 DGYVCDYAKJKAKK-UHFFFAOYSA-N 455.482 4.341 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 1160934 VLOAWFXOARZQPC-UHFFFAOYSA-N 461.481 4.413 0 50 JIAA CCOCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2884351 JXPVZVIRFAQTQB-UHFFFAOYSA-N 459.395 4.040 0 50 JIAA COC(=O)c1cc(CNC(=O)Cc2c(C)noc2C)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12130593 ISJAHZKSUSCXKP-UHFFFAOYSA-N 495.963 4.261 0 50 JIAA CC(C)Cn1cc(C(=O)NCCc2nc3cc(Cl)ccc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1 12240346 PSLAPNSMSWVWNY-UHFFFAOYSA-N 498.027 4.023 0 50 JIAA CC(=O)N1CCC(N2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)CC1 12245078 PUAUXIVNJOBNHJ-DEOSSOPVSA-N 471.642 4.293 0 50 JIAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2Cl)CC1 12381872 BYDACWUOTXRKRN-UHFFFAOYSA-N 450.366 4.316 0 50 JIAA CSc1cccc(NC(=O)c2cc(NCc3cccnc3)cc(S(=O)(=O)N3CCCC3)c2)c1 14537888 DJOAXRFDLCOTCE-UHFFFAOYSA-N 482.631 4.452 0 50 JIAA O=C1C[C@@H](c2ccccc2Cl)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19913622 ANSOEVOCNDLHGW-SFHVURJKSA-N 476.964 4.094 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccoc3)cc12 20452856 NZFDRNUMKPRQRZ-UHFFFAOYSA-N 489.528 4.482 0 50 JIAA COc1cccc(CN2CCN([C@H]3CCC(=O)N(Cc4cccc(C(F)(F)F)c4)CC3)CC2)c1 23362971 FMQXUXVMXNMTMV-QHCPKHFHSA-N 475.555 4.413 0 50 JIAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C(=O)OC)ccc2c1NC(=O)c1ccc(C)s1 55098756 ADRLDUNFLJUALD-MRXNPFEDSA-N 487.603 4.233 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3cccs3)C2=O)cc1 101268056 GCEGBVWWMQCHPV-FDFHNCONSA-N 462.527 4.284 0 50 JIAA CC1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)C1=O 229501625 WOTNYBZHYSVSHD-SZORDPIYSA-N 492.526 4.418 0 50 JIAA CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 244652041 GYRDWOBVPDFQIO-VFNZAUBDSA-N 493.401 4.368 0 50 JIAA O=C(NCc1ccc(NC(=O)c2cc3c(nc2O)CCC3)cc1)c1ccc(Br)cc1 730762155 OFNVLESMSAEALU-UHFFFAOYSA-N 466.335 4.221 0 50 JIAA C[C@@]1(c2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)cc2)NC(=O)NC1=O 918586617 YRZAKYBFMJDJMF-SANMLTNESA-N 454.461 4.348 0 50 JIAA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1c3ccccc3C2(C(=O)O)c2ccccc21 668121 QSHISEQJQUDMGU-IYZJKTGWSA-N 474.310 4.085 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc3cc(OC)ccc3oc2=O)sc(C(=O)OC(C)C)c1C 938127 SUPSKYRKLDPPKF-UHFFFAOYSA-N 473.503 4.166 0 50 JIAA CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(OCC)c1OCC 958045 BSGICXGZEMBJNY-UHFFFAOYSA-N 485.562 4.331 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 1146056 ZETJDOWKRXZYAF-UHFFFAOYSA-N 466.968 4.259 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N[C@H](C)Cc2cccs2)c2c(c1)nc(-c1ccccc1)n2C 11912258 XKECXYDOIJOOTC-MRXNPFEDSA-N 482.631 4.424 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)c21 11972712 SEAJEWFVSAVTGM-ICSRJNTNSA-N 475.593 4.355 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)c2cccs2)CC3)c1 12020085 NMFSUTJLIJMFQR-HXUWFJFHSA-N 465.623 4.172 0 50 JIAA COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)Cc2nonc2C)cc1C 12128055 JKOLQROKOCINEE-GGAORHGYSA-N 484.597 4.228 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14741692 FGQREMHISJEJNH-QFIPXVFZSA-N 483.641 4.389 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@H](C)CC(C)(C)O)cc12 14742931 XCXNQBOWPVOTRD-GOSISDBHSA-N 496.608 4.002 0 50 JIAA CCOC(=O)N1CCC(N2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)CC1 14884475 FNHJLZWFBCDNRH-UHFFFAOYSA-N 497.611 4.129 0 50 JIAA Cn1cc(C(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)c(=O)c2ccccc21 14988686 JTZDWTWJCYGOGX-QFIPXVFZSA-N 483.568 4.191 0 50 JIAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)NC1CCCC1 14990114 WDMDIVVSVYFVEH-UHFFFAOYSA-N 452.530 4.254 0 50 JIAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NC[C@H](c3cccnc3)N3CCOCC3)CC2)c1 19299898 YPNMUBDFIPYYMH-MUUNZHRXSA-N 491.680 4.232 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NCc1cccc(-n2cccn2)c1)CC3 20119274 IBNKWUBLTXHAFX-NRFANRHFSA-N 467.598 4.339 0 50 JIAA CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Br)cc2I)C1 38534065 XHCNPPGHZLIEMA-JTQLQIEISA-N 483.144 4.085 0 50 JIAA in-vitro Clc1ccc(Cn2ncc3c(N4CCN(CCOc5ccc(Cl)cc5)CC4)ncnc32)cc1 54360507 IGKJIQWHHHWOJY-UHFFFAOYSA-N 483.403 4.382 0 50 JIAA COc1ccc(N2C(=O)C[C@@H](Sc3nnc(-c4ccccc4)n3-c3ccccc3)C2=O)cc1 100721497 DUPUUSVBLSKZSK-OAQYLSRUSA-N 456.527 4.367 0 50 JIAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCC[C@H]3COc4ccccc4O3)CC2)cc1 299797250 NDIFDDBHXDOMFS-SANMLTNESA-N 487.600 4.493 0 50 JIAA COc1cccc(C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)c1 1772492413 HKVNYIVPNSTTRQ-AUFDDLSKSA-N 464.521 4.257 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)CCSCC2)o1 1776111749 OGSPTYHUBCOSHS-FQEVSTJZSA-N 455.580 4.199 0 50 JIAA O=C(NCc1nn(-c2ccccc2)c2c1CCC2)[C@@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1 1875254271 LIMODVYQZXISPN-LJQANCHMSA-N 467.573 4.011 0 50 JIAA O=C(NC[C@@H](CO)Cc1ccccc1C(F)(F)F)c1nn(-c2ccc(F)cc2F)c2c1CCC2 1875279397 AEFZDKGWIUGOIH-AWEZNQCLSA-N 479.449 4.239 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1072928 FUTOEDLDVOJEPO-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1 1167689 SPEIGXBPZXILPC-UHFFFAOYSA-N 456.467 4.307 0 50 JIAA CCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2212765 BNBAKYAPMFKSKY-CYBMUJFWSA-N 494.354 4.093 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCC)c(Br)c1 2818509 NLXGCRYLXRRJJU-IBGZPJMESA-N 461.381 4.341 0 50 JIAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 12281181 RGXVVERNMMBEMZ-UHFFFAOYSA-N 469.585 4.208 0 50 JIAA CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1 19922721 QEKXMFFGXAXIOU-UHFFFAOYSA-N 475.010 4.297 0 50 JIAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 102453687 BBEMWBGKJZTYRL-PIKZIKFNSA-N 485.669 4.378 0 50 JIAA O=C(NCCCN1CCOCC1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 102987467 HHHWTFAOWIWUGB-HPNDGRJYSA-N 485.584 4.088 0 50 JIAA COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 217596594 JUVKLQBTRIGKAP-IBGZPJMESA-N 460.438 4.264 0 50 JIAA biogenic CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239128701 KQPVFFFDRSQHTA-VVQSFYORSA-N 484.552 4.453 0 50 JIAA CN(Cc1ccc2c(c1)CN(C(=O)CCc1cccs1)CCO2)Cc1cc(C2CC2)[nH]n1 299799514 RQZJTYSBNNTDRP-UHFFFAOYSA-N 450.608 4.334 0 50 JIAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc3c(cc2O)OCO3)cc1 824655264 ZJTPRKYIPVJZKQ-NRFANRHFSA-N 458.514 4.492 0 50 JIAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc4c(c3)n(C)c(=O)n4C)C2=C1O 888089378 YJCZQSGTZXFYKD-DEOSSOPVSA-N 483.572 4.337 0 50 JIAA C[C@@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)N1CCc2ccccc2C1 917287017 ZSDMFFGPVXVMQZ-CJAUYULYSA-N 455.510 4.271 0 50 JIAA C[C@@H](Sc1nc(CC(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cs1)C(N)=O 2325852952 ZNJCITPKUNUCHH-LLVKDONJSA-N 469.510 4.247 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 1115832 CLXTXYJIPNHCQQ-UHFFFAOYSA-N 481.393 4.359 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1132829 GOUVJVGZWSGSPO-UHFFFAOYSA-N 461.543 4.423 0 50 JIAA Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 1151782 XGGUKFICNCNGCJ-SFHVURJKSA-N 457.246 4.024 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1173310 NEDCRIFQPRPLIR-UHFFFAOYSA-N 484.574 4.163 0 50 JIAA O=C(CNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1 8666780 SHTCRVFTCYKXRX-PXLXIMEGSA-N 493.357 4.080 0 50 JIAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)CCc1cccs1)CC2 11841724 NLWYEHWLBKYGAK-RPBOFIJWSA-N 484.662 4.100 0 50 JIAA Cc1occc1C(=O)NCc1nc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)oc1C 11912298 YFKMEYZQJQAZAM-UHFFFAOYSA-N 469.494 4.421 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11972862 PHPCLSUEACYHSA-KDYSTLNUSA-N 488.632 4.154 0 50 JIAA Cc1nc(N2CCC[C@H]2C(=O)NC2c3ccccc3-c3ccccc32)nc2cc(S(C)(=O)=O)ccc12 12041315 UKCJEWDYCHGWHL-VWLOTQADSA-N 498.608 4.197 0 50 JIAA COCCN(C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccccn1)C2)C(C)C 12150828 GLFUOZXYMBTYCQ-XMMPIXPASA-N 463.603 4.427 0 50 JIAA Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(CN(C)Cc4cnn(C)c4)c3)C2)s1 12154846 JPHAADTZPXTDRQ-NRFANRHFSA-N 452.624 4.353 0 50 JIAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccccc1OC(F)(F)F)C2 14755825 HPHCRSPADMKJEY-GOSISDBHSA-N 464.532 4.465 0 50 JIAA Cc1c(C(=O)NCC2(N3CCOCC3)CCCC2)sc2ncnc(NCc3cccs3)c12 14993996 WXGIPQDOHKUOMS-UHFFFAOYSA-N 471.652 4.048 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@@H]1c1ccccc1 15932118 MIBPWSHRWUQRRB-KEWOFRHOSA-N 473.381 4.105 0 50 JIAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)c2cccc3c(C)c(C)[nH]c23)C1 20998348 DQVZJHWWONCGRS-OAQYLSRUSA-N 493.677 4.327 0 50 JIAA COc1ccc(CN(C(=S)Nc2ccccc2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 105609295 VUYZSCWSZYIHQG-HSZRJFAPSA-N 475.570 4.235 0 50 JIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)Cc4ccccc4Br)C3)[nH]n2)cc1 169753902 PVQMBCZFURUXQS-SFHVURJKSA-N 469.383 4.176 0 50 JIAA O=C(c1ccc(F)c(Cl)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777540 LGTKDWGRGJBVHE-UHFFFAOYSA-N 452.877 4.265 0 50 JIAA COc1ccccc1N(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 239439316 ZTDVDZJDXPJTNP-XEAGOBSMSA-N 462.933 4.006 0 50 JIAA COc1cc([C@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471578 VORCCTBZULHASX-HNNXBMFYSA-N 487.892 4.214 0 50 JIAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 299754379 FQGAEABSBWGFQU-KNQAVFIVSA-N 496.563 4.209 0 50 JIAA biogenic O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 409414235 JBIMJYKCETZCAA-RPWUZVMVSA-N 483.572 4.086 0 50 JIAA biogenic CCOC(=O)C1=C(CN[C@H](C)c2ccc(OC)c(F)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 727386499 ZQVVHKXDGGGRGU-LRTDBIEQSA-N 461.921 4.010 0 50 JIAA CCc1nnc(N(C)Cc2cc(F)cc(F)c2)n1CCc1ccc(OCC(F)(F)F)nc1 1306075257 WKHXAUXUZGYSJF-UHFFFAOYSA-N 455.431 4.334 0 50 JIAA CC(C)C[C@H](C)CC(=O)NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCOc3ccccc32)c1 1875342511 VAAHWXBOPUDYSI-PGRDOPGGSA-N 472.607 4.208 0 50 JIAA C[S@@](=O)C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861567 UDRCEHWUKLOLGM-CXNHSUMOSA-N 495.608 4.391 0 50 JIAA CCOC(=O)N1CCC(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@H](C)CC4)CC1 971486 HBNWJZUINRLIQS-LLVKDONJSA-N 484.544 4.373 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2OC)cc1 1149096 KJNZIKOIJPHDOO-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)sc2c1CCCC2 1157067 VRGIKMHAUUKKSB-UHFFFAOYSA-N 452.532 4.456 0 50 JIAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1 1162798 XAILXPJJHLWNGI-UHFFFAOYSA-N 482.364 4.035 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cc(C)cc(C)c2)cc1OC 1172245 CRGNGOOBYSISHF-UHFFFAOYSA-N 472.538 4.294 0 50 JIAA CC(=O)c1c(C)n(S(=O)(=O)c2cccs2)c2ccc(NS(=O)(=O)c3cccs3)cc12 1803013 JDCRWKUWUIMPKB-UHFFFAOYSA-N 480.614 4.313 0 50 JIAA O=C1C[C@@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 11785379 FWEICCJZDCYFFQ-CUBQBAPOSA-N 489.522 4.311 0 50 JIAA CC(C)CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NCc2cnc3ccccc3c2)c1=O 11786845 FLWDWLQOWBURJO-UHFFFAOYSA-N 460.578 4.218 0 50 JIAA CN(C)CC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11841692 GLVVGROQCMCAFA-QHCPKHFHSA-N 493.545 4.328 0 50 JIAA COc1cc(OC)cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1 11880449 AGUVOUVWJMHIPL-LJQANCHMSA-N 458.942 4.247 0 50 JIAA CC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12020896 UIJFRSSIKKOWIC-RLWLMLJZSA-N 483.996 4.093 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cc(OC)cc(OC)c2)CCO3)C1 14972186 PVMLHYFYFRESRY-XMMPIXPASA-N 495.664 4.179 0 50 JIAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)c1ccc(-n3cccn3)cc1)C2 14976240 KQRWSJKDOKBRJF-UHFFFAOYSA-N 497.624 4.183 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccccc2OC)CCO3)C1 14990327 YJVMMTZUEBREPZ-XMMPIXPASA-N 465.638 4.170 0 50 JIAA COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1I 16115197 RXLDDSARBANROZ-DHDCSXOGSA-N 468.678 4.046 0 50 JIAA CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1 22258385 UWALLAJGDCLQIZ-LGUFXXKBSA-N 486.568 4.496 0 50 JIAA CCc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169758810 XVKLRXFHOHBTGT-DEOSSOPVSA-N 476.552 4.347 0 50 JIAA COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C2=O)sc(C)c1C 238923887 QAFGMPZFOYDIMG-GUDVDZBRSA-N 486.933 4.449 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 239305904 GEIKDPATVKEHLU-NJNPRVFISA-N 450.457 4.097 0 50 JIAA C[C@]1(c2ccc(NC(=O)c3cc(-c4ccccc4)nc4cc(F)ccc34)cc2)NC(=O)NC1=O 919745509 YNGSDZUIHLAFHH-AREMUKBSSA-N 454.461 4.348 0 50 JIAA Cc1c(C(=O)N2C[C@@H]3CC(NC(=O)c4sc5nccn5c4C)C[C@H]3C2)csc1Br 2325876412 UQGSEOHWYQCROA-STQMWFEESA-N 493.452 4.117 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 661471 LHLBEUSKEBHPPS-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 821405 GIYMEBSTMLCEBS-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(I)cc1 1079385 JSSGNHDZWKGUTB-UHFFFAOYSA-N 484.359 4.108 0 50 JIAA CCOc1cc(C2C(C(=O)OC)=CN(c3ccc(F)c(F)c3)C=C2C(=O)OC)cc(Cl)c1O 1127749 TYWMFULXXRWORX-UHFFFAOYSA-N 479.863 4.440 0 50 JIAA COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 1128904 SBEBUOPPVDPCCO-LJQANCHMSA-N 474.494 4.297 0 50 JIAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 2881442 ZRJSCNYYYRXQON-UHFFFAOYSA-N 458.587 4.084 0 50 JIAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C 2991871 YAFKKDYCKUXPHG-UHFFFAOYSA-N 454.957 4.190 0 50 JIAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 8385976 VNDUABJYTSYTIO-UHFFFAOYSA-N 460.552 4.186 0 50 JIAA CCc1nc2cc(C(=O)NC3Cc4ccccc4C3)cc(NC(=O)c3ccccc3OC)c2n1C 11789402 SLJAGWDTLWXXQD-UHFFFAOYSA-N 468.557 4.294 0 50 JIAA Cc1ccc(C)c(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1 12162568 MYRWDQRRBLBMGP-MHZLTWQESA-N 488.613 4.260 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1ccc(-n3ccnc3)cc1)CC2 14749429 IJKXJDKSHDRLMT-UHFFFAOYSA-N 483.572 4.077 0 50 JIAA COc1ccc(CNC(=O)c2c(COc3ccc(C)cc3)n(Cc3ccccn3)c(C)cc2=O)cc1 14881638 MOPOUKGFKAGBCG-UHFFFAOYSA-N 483.568 4.426 0 50 JIAA Cc1c(C(=O)N[C@@H](C)c2nccs2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14988715 PZDVWZQAALHIGI-LBPRGKRZSA-N 453.549 4.288 0 50 JIAA CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)c1 15321254 AERDMOWLDXADLR-OAQYLSRUSA-N 495.532 4.430 0 50 JIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(F)cc1)C3 20598233 OPDVVZSEDFOXDA-FQEVSTJZSA-N 463.578 4.496 0 50 JIAA CSc1cccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(C)CC2)c1 20599564 SPSWNHGMOQTMIX-JYFHCDHNSA-N 466.695 4.265 0 50 JIAA CCc1ccc([C@H]([C@H]2C(=O)c3ccccc3N(C)C2=O)[C@@H]2C(=O)c3ccccc3N(C)C2=O)cc1 242346988 ZKVNXSKLYCPJID-QEIWAGNOSA-N 466.537 4.284 0 50 JIAA COc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1Cl 263618275 SAQNZOTVGFWSAC-QGZVFWFLSA-N 457.914 4.322 0 50 JIAA O=C(CNC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)Nc1cnc2ccccc2c1 2325822096 CXVFLONBGQUXNH-UHFFFAOYSA-N 474.908 4.296 0 50 JIAA O=C(N[C@@H]1CCc2cc(-c3nn[nH]n3)ccc21)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1 2325853612 WQUXHGVVNNMTST-HSZRJFAPSA-N 465.492 4.276 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1 845037 XQFLOSXOVOKVKL-UHFFFAOYSA-N 456.380 4.405 0 50 JIAA COc1cc(Br)cc2cc(C(=O)NCCc3c(C)[nH]c4ccc(F)cc34)c(=O)oc12 1075058 RXBCYDSYRBIJSW-UHFFFAOYSA-N 473.298 4.465 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2OC)cc1 1112237 VVSNONJKPBNJFW-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2OC)n1 2383745 TWWWLESRFNEIBW-UHFFFAOYSA-N 476.605 4.017 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C(C)=O)c1C 2876981 IBACQXJFFGAPMH-UHFFFAOYSA-N 459.549 4.140 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1 3105653 MJVBDMFXXDVZAA-UHFFFAOYSA-N 488.537 4.076 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCC2)c1=O 11841231 QDGZPADWYOHHHE-UHFFFAOYSA-N 478.637 4.391 0 50 JIAA Cc1ccc2nc(N3CCC(C(=O)N4CCC([C@@H](O)Cc5ccccc5)CC4)CC3)nc(C)c2c1 11872464 VPIZEADIGAMWDE-MHZLTWQESA-N 472.633 4.305 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@H](C)c3nccs3)CC2)cc1 11912348 PZOGPUBBMSPCKB-HXUWFJFHSA-N 478.662 4.373 0 50 JIAA CC[C@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12020912 UIJFRSSIKKOWIC-HFZDXXHNSA-N 483.996 4.093 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@@H](NCCc1cccnc1)CC3 12149531 IJINNULZPSTFDA-IBGZPJMESA-N 465.022 4.439 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3cccc(C)n3)CC2)N(C)C(=O)CCSC)c1 12158621 QNONARUHSRPNDS-XMMPIXPASA-N 469.651 4.074 0 50 JIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14733737 XWOVAZIUXNDFJU-UHFFFAOYSA-N 487.600 4.381 0 50 JIAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(CC(C)C)cc2)CC3)c1 14881792 WNSIZSXQVAHBGV-HXUWFJFHSA-N 461.610 4.035 0 50 JIAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 15069264 XSJFBUZYOTXURY-UHFFFAOYSA-N 492.664 4.276 0 50 JIAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CNCc1nc(C)cs1 20776213 BKKOSDWQRXVSLF-UHFFFAOYSA-N 469.592 4.236 0 50 JIAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2nccs2)C1 20907093 SIFPOBOIYSBXLV-SFHVURJKSA-N 479.602 4.466 0 50 JIAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc3ccccc3c1)CC2 20912776 FGVQKIUVWKSLIL-UHFFFAOYSA-N 497.595 4.007 0 50 JIAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238901022 KNBGYUXCXDOOSX-IRJFHVNHSA-N 463.530 4.408 0 50 JIAA COc1ccc2c(C)c(CC(=O)N[C@H](CCSC)c3nc4ccccc4n3C)c(=O)oc2c1OC 252540411 PJNJYOHTEUOZFG-LJQANCHMSA-N 495.601 4.158 0 50 JIAA Cn1cc(CC(=O)N[C@@H](CCCNC(=O)c2cccc(Cl)c2Cl)c2ccccc2)cn1 1875327452 XYDHMSDGWXDRDC-FQEVSTJZSA-N 459.377 4.337 0 50 JIAA CCC(C)(C)[C@@H]1CCc2nc(NC(=O)C(=O)N[C@H](C)c3ccc(N4CCNC4=O)cc3)sc2C1 1875351944 OBTVSMDGECCURD-NVXWUHKLSA-N 483.638 4.030 0 50 JIAA CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1 1073772 FDCCMUKSOCWHDA-UHFFFAOYSA-N 453.546 4.441 0 50 JIAA CCCOC(=O)c1c(NC(=O)c2cc(Br)cs2)sc(C(=O)N(C)C)c1C 2780433 KOQORGITUDCAPW-UHFFFAOYSA-N 459.387 4.401 0 50 JIAA Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1 9212098 DLFCEZOMHBPDGI-UHFFFAOYSA-N 461.543 4.257 0 50 JIAA in-vitro CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCCSc3nccn3C)c21 11788927 SWYJWFFVUGEFKC-UHFFFAOYSA-N 480.569 4.076 0 50 JIAA COc1ccccc1-n1cc(CN2CCC3(CC2)C[C@@H]3C(=O)N(C)CCOc2ccc(C)cc2)cn1 12099671 AOKVCPTYAZOFFQ-RUZDIDTESA-N 488.632 4.329 0 50 JIAA COc1ccc(OC)c2nc(N3CCOCC3)c(CNCc3cccc(C(F)(F)F)c3)cc12 12165573 CMGPAGZXDRJSNM-UHFFFAOYSA-N 461.484 4.397 0 50 JIAA CC(C)Cc1nn(-c2ccccc2)cc1/C=C1\SC(=N)N(c2nonc2-n2cccc2)C1=O 12401489 JFXAINSPCLMART-NNEFMJQDSA-N 459.535 4.300 0 50 JIAA Cc1ccn(CCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)n1 14969588 CHDQQEOTOTXKRN-RUZDIDTESA-N 462.594 4.105 0 50 JIAA CO[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1)c1ccccc1 15005482 DFTGHPYVTPRRGS-XNMGPUDCSA-N 488.632 4.038 0 50 JIAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N[C@H]4CCOC(C)(C)C4)c3C3CC3)ncc1CC2 15067003 FIZAPTFLZQGHKY-IBGZPJMESA-N 473.577 4.001 0 50 JIAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 15746774 ALCBNBSIPKHDPD-FOWTUZBSSA-N 455.264 4.150 0 50 JIAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ccc(O)cc2)CC1 20220744 XMGYHJAEYAKLMW-UHFFFAOYSA-N 453.589 4.426 0 50 JIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]1(C)C=C[C@H]3[C@@]34C=C[C@]31c1ccccc1CC4)C2 248331373 GYADQJKRVWCFCY-AJHZZZPSSA-N 455.602 4.479 0 50 JIAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H](c2ccccc2F)C1 299770459 SOTMLHXIZFOOKT-DNOBIOAJSA-N 466.528 4.310 0 50 JIAA Cc1ccc2nc([C@H]3CCCN3C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)[nH]c2c1 747127768 KHCIDMDBBYTOTE-LXFBAYGMSA-N 481.556 4.155 0 50 JIAA COc1ccnc(Nc2ccc(C(=O)N[C@@H]3CCCN(Cc4cccc(C(F)(F)F)c4)C3=O)cc2)n1 2325853381 OAKIEACHOBEJQZ-HXUWFJFHSA-N 499.493 4.169 0 50 JIAA C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ncc(Cc2cccc(Br)c2)s1 2325854715 REZKMNARAUERFP-GFCCVEGCSA-N 484.379 4.130 0 50 JIAA O=C(N[C@@H]1CCN(c2ccccn2)C1)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 2325864705 XJEGWHRGFHIJAW-HSZRJFAPSA-N 472.570 4.044 0 50 JIAA Cc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@@H]2CC(=O)N(c3ccccc3C)C2=O)c(C)c1 654935 JDFXXDWWBZVNOY-XMMPIXPASA-N 489.645 4.493 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 857976 VONSNZLWUCODLM-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1cccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 1171389 WLMRUDGJTQUZSA-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CCSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 1476215 JENIHKATEFDRFX-UHFFFAOYSA-N 471.604 4.171 0 50 JIAA C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751774 BXLBNEGSXDFPAJ-AWEZNQCLSA-N 467.474 4.050 0 50 JIAA biogenic Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2ccc(I)cc2)cc1 6431395 GRZFFQTUTPZMOL-DEDYPNTBSA-N 483.309 4.404 0 50 JIAA CCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CC1 12135985 KREOAHYQEVDQHO-UHFFFAOYSA-N 478.637 4.437 0 50 JIAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)[nH]n2)c1=O 12149235 BHNFORVBXHVQDC-SFHVURJKSA-N 463.582 4.038 0 50 JIAA CC1(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)CCCCC1 12243010 LKBJSHFQBXTHKA-HHHXNRCGSA-N 494.661 4.342 0 50 JIAA O=C(CCCn1cncn1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12245122 CJDGARRFWRGYIS-GDLZYMKVSA-N 482.584 4.345 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2csc(C)n2)O3)c1 12278603 RWZGVLZZYBWUAR-GOSISDBHSA-N 458.967 4.452 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccc(F)cc2)cc1 12420945 LKWBSHMGVMDKSF-DEOSSOPVSA-N 491.588 4.404 0 50 JIAA CCn1cc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)c(C(=O)NC2CCCC2)n1 13960997 SWPCNUTVGVWUIR-UHFFFAOYSA-N 471.565 4.178 0 50 JIAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 14536901 GFINVRNUFRXISA-KRWDZBQOSA-N 496.633 4.033 0 50 JIAA CCOc1ccc(NC(=O)Cc2c[nH]c3cc(F)ccc23)cc1S(=O)(=O)N1CCCCC1 303101026 HQYVJDZJOQMYMV-UHFFFAOYSA-N 459.543 4.062 0 50 JIAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-n3ncc4ccccc43)cc2)cc1OCC 1295600510 KBJJMSJFCCVHGQ-UHFFFAOYSA-N 458.518 4.191 0 50 JIAA COc1ccc(NC(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1OC(F)F 1875288075 MPWQXZVXOIUDRJ-CQSZACIVSA-N 495.490 4.410 0 50 JIAA CC[C@H](Oc1ccccc1C(C)C)C(=O)NCCN(C(=O)c1cnn2ccsc12)C1CC1 2325827158 XKUXGFJAIKPVLE-FQEVSTJZSA-N 454.596 4.098 0 50 JIAA C[C@](CC(=O)O)(NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 2325853432 PJTRVXXNYPLJJV-SJLPKXTDSA-N 460.246 4.008 0 50 JIAA CSc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 687396 NBRPSNNGXJANLZ-ZDUSSCGKSA-N 476.027 4.412 0 50 JIAA C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 941339 KWJUWAVBHLHGCV-INIZCTEOSA-N 459.454 4.386 0 50 JIAA biogenic CCOC(=O)c1nnn(-c2nc(N3CCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1C 1080609 YTIGAJXPTYZATR-UHFFFAOYSA-N 470.537 4.007 0 50 JIAA Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccccc2I)CC1=O 1144228 QMUBOKMHFNXBAB-LBPRGKRZSA-N 454.695 4.245 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br 1163208 HJVSANVTZKEAPH-UHFFFAOYSA-N 452.355 4.267 0 50 JIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1Br 1165295 HLFRBXDAGMVLPO-UHFFFAOYSA-N 495.424 4.250 0 50 JIAA CCOC(=O)C1=NN(c2cccc(OC)c2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2415523 PROQDVYZGFBQNH-QHCPKHFHSA-N 485.587 4.394 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nnc2-c2ccc(Cl)cc2)cc1 9296420 KCNDYBMCFBFBAQ-FQEVSTJZSA-N 472.998 4.374 0 50 JIAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2ccccc2F)CC1 14952909 OFYUXFNSEJHGMI-UHFFFAOYSA-N 473.488 4.421 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccccc1S[C@H](c1ccc(F)cc1F)C2 14963363 IMTFDWAMKGTGRU-QHCPKHFHSA-N 468.525 4.286 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)CC1CCCC1)C2 14987848 HEAIRAQQEOZWGR-UHFFFAOYSA-N 498.573 4.079 0 50 JIAA CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17994274 KEFMKFLPGWKQFL-VJAWVROJSA-N 493.559 4.329 0 50 JIAA CCc1ccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccc(COC)o4)n3CC2)cc1 19837435 YKZCYRWBSQPPKO-HSZRJFAPSA-N 479.625 4.155 0 50 JIAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 67612863 LUAVFSZGBXHDQF-UHFFFAOYSA-N 450.546 4.096 0 50 JIAA CCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1 169620787 TZOFGBODFLLKRK-YDOWWZDFSA-N 465.160 4.015 0 50 JIAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 225744760 CCUVJXJYNJICIA-XMMPIXPASA-N 497.517 4.401 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 252517902 USLXYLBZAWHKFL-CNWOVPGOSA-N 490.774 4.386 0 50 JIAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 299774367 GTVRVVLWDIEBEI-RNAHPLFWSA-N 497.595 4.349 0 50 JIAA O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 491310978 GQGXXHMDRFZHJW-MUMDAXFJSA-N 492.575 4.489 0 50 JIAA C[C@H]1CN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)C[C@@H](C)O1 1875391269 MYYPAXQAUOKNTM-OKILXGFUSA-N 466.485 4.190 0 50 JIAA C[C@@H](C(=O)c1ccc(Cl)cc1)c1nc2nnc(N)n2nc1[C@@H](C)C(=O)c1ccc(Cl)cc1 623157 HZGSRXDHESIEBW-VXGBXAGGSA-N 469.332 4.381 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 816911 NFQOLKQZUBHSLX-UHFFFAOYSA-N 472.994 4.344 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1)c1ccccc1 1076637 BZYSVWDJDSZCQU-HNNXBMFYSA-N 488.949 4.126 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C2CCCCC2)c(C)c1 1113000 TXVLHWRNZBZCEH-UHFFFAOYSA-N 472.607 4.345 0 50 JIAA Fc1ccccc1Cn1ccc(-n2c(S)nnc2CCn2nc(C(F)(F)F)cc2C2CC2)n1 2803073 ICLVOCKUBDJEOK-UHFFFAOYSA-N 477.491 4.275 0 50 JIAA COC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2cccc(C(=O)OC)c2)(C4)C3)c1 4257053 PQGXKPALLJMBAZ-UHFFFAOYSA-N 490.556 4.424 0 50 JIAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)CN1Cc1c(F)cccc1Cl 11911351 FYMMPCPTFZKRBB-AOMKIAJQSA-N 457.933 4.123 0 50 JIAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)C1=O 11964296 OLCVOCFBPHWZFV-WINIVTDRSA-N 485.600 4.112 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cc2cc(OC)ccc2OC)C3)c1 12283621 OVGVRDYTIJPEPS-UHFFFAOYSA-N 463.530 4.352 0 50 JIAA O=C(c1ccc(COc2cccc3ccccc23)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 13959378 AHJYRHSWCGVXMU-UHFFFAOYSA-N 476.554 4.159 0 50 JIAA Cc1cnc(CN[C@@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)cn1 14954426 OREBYMGZWLYTGQ-QGZVFWFLSA-N 466.010 4.100 0 50 JIAA CCOc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(SC)cc1 16425021 GFXJUGDKLAEJBE-UHFFFAOYSA-N 462.637 4.405 0 50 JIAA C[C@@H]1[C@@H](NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)CCC[C@H]1C 110496323 AXMSAWKRPLZNDI-DCNVFECJSA-N 470.591 4.197 0 50 JIAA CCOC(=O)C(C)(C)n1cc(-c2ccc3c(c2)OCCn2cc(-c4nc(C)nn4C(C)C)nc2-3)cn1 116315458 GEPYFMNKRMHMLU-UHFFFAOYSA-N 489.580 4.252 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccc(F)c1 241588322 PBXYQCIDSGYNJQ-JOCHJYFZSA-N 487.578 4.046 0 50 JIAA COCc1cccc(-n2cc([C@@H](C)NC(=O)[C@@]3(NC(=O)OC(C)(C)C)CCC(C)(C)C3)nn2)c1 1875337829 GXOFHUREBRMBSW-CRICUBBOSA-N 471.602 4.065 0 50 JIAA O=C(N[C@H]1CCN(c2ccccn2)C1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 2325864602 SZBCEPMXCSGGJR-KRWDZBQOSA-N 491.400 4.198 0 50 JIAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 656532 SSHLPKRBKYFKBJ-UHFFFAOYSA-N 458.923 4.211 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 816848 FGRVJUUTFYJOAY-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 1064496 AVCLBSAPULSRPO-UHFFFAOYSA-N 489.388 4.315 0 50 JIAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1145676 RUFBLVXQVJFNFZ-UHFFFAOYSA-N 494.978 4.021 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccc(Cl)cc2)cc1 1146628 KFTUCODHFOJOJT-UHFFFAOYSA-N 469.006 4.424 0 50 JIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CCN2CCC[C@@H]2C1 2777764 MDMPKJPKACCAGT-QGZVFWFLSA-N 465.479 4.489 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N[C@H](C)c3ccc(OC)cc3)c21 11790805 KRNZXTOGMOOXLU-QGZVFWFLSA-N 487.560 4.203 0 50 JIAA O=C1NC(=O)[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(Oc4ccccc4)o3)CC2)N1 11815488 UYJJQWDSNAKCSK-AREMUKBSSA-N 493.947 4.398 0 50 JIAA COc1ccccc1CNC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 12151591 NAFOEEZEKSHNPT-UHFFFAOYSA-N 451.592 4.255 0 50 JIAA O=S(=O)(c1ccc(F)cc1F)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@H]1CCCO1 12156245 NOGZUZZMQGRTAZ-HSZRJFAPSA-N 488.556 4.351 0 50 JIAA CN1CCN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22795420 AAEQQXGDRKJWJW-INIZCTEOSA-N 464.378 4.400 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 252693090 AQMMEIYJVYEMNA-POGPOUSASA-N 459.030 4.055 0 50 JIAA biogenic CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)C[C@@H](O)c2ccccc2)cc1 1875324874 MLUKQLIJSLMHOX-XMMPIXPASA-N 466.603 4.139 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3n2)cc1 1003105 LKUHUDIKJUAHMZ-UHFFFAOYSA-N 463.488 4.305 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1112520 CKDJWRPPUQODCO-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA CC(C)(C)OC(=O)n1cnc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 2517142 ZRHPMMZWDWMKPD-QFIPXVFZSA-N 477.517 4.201 0 50 JIAA biogenic,in-vitro Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc(C)c1Cl 2858791 FHCKIEZWZIILAH-UHFFFAOYSA-N 472.994 4.495 0 50 JIAA Cc1ccc(S(=O)(=O)NC2=NC3=NC(c4ccc(Cl)cc4)=C[C@@H](c4ccccc4)N3N2)cc1 8836752 REXZAPNPZUTPGJ-QFIPXVFZSA-N 477.977 4.255 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc(C)ccc3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 12001464 NBHHTOFNWVRYMK-HHHXNRCGSA-N 488.632 4.281 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N(C)CCc2ccccc2)CC(=O)N(Cc2ccccc2)C1=O 12211805 LNLNHVHUFHZPLE-GDLZYMKVSA-N 454.570 4.283 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCCc3ccccc3OC)c21 12243608 OYHIPTDAKPHDMG-UHFFFAOYSA-N 478.593 4.183 0 50 JIAA COc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 14186126 WSDKJPMEIQFIAC-UHFFFAOYSA-N 478.614 4.372 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CSC)cnc2n1Cc1ccccc1 14741063 OONHJFOKEYEVBG-JXFKEZNVSA-N 482.606 4.152 0 50 JIAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nc4ccccc4n3C)CC2)C1=O 14753851 AJKFHZIKOSEDKB-UHFFFAOYSA-N 473.621 4.071 0 50 JIAA COC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)[C@H](OC)c1ccccc1 14885219 ZZHUDBFKKHGNDV-HXUWFJFHSA-N 455.580 4.497 0 50 JIAA O=C([C@@H]1C[C@H](Sc2ccc(F)cc2)CN1C/C(Cl)=C/c1ccccc1)N1CCOCC1 14993264 NZBIPDBCMVLSSN-HEAHHYMQSA-N 461.002 4.499 0 50 JIAA CC(=O)c1cc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)cs1 15000358 REOKVMZHCHZWCL-SANMLTNESA-N 496.633 4.125 0 50 JIAA O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20351975 ATNMWEWLPHDMAK-UHFFFAOYSA-N 457.741 4.099 0 50 JIAA COc1cc(CNCCc2ccccc2)cc(Br)c1OCC(=O)NCc1ccccc1 20500283 LJRDJTKQLKVAGX-UHFFFAOYSA-N 483.406 4.485 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 20782836 MRTWUVZRNMPVHK-ABYGYWHVSA-N 491.701 4.082 0 50 JIAA COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc(C(F)(F)F)c1 64859206 SPNWWFJGYHYDNY-HCAGXNQISA-N 470.528 4.203 0 50 JIAA in-vitro CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(Br)c1 676566 YKLDLVBPVVVCTP-UHFFFAOYSA-N 495.439 4.450 0 50 JIAA Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c(=O)n(-c2ccccc2)n1C 845073 APVISUILTKFCCB-UHFFFAOYSA-N 482.422 4.058 0 50 JIAA CCCC(=O)c1cc2c(cc1NC(=O)c1ccccc1I)OCCO2 1078076 XUPNKTZYHLKYJF-UHFFFAOYSA-N 451.260 4.298 0 50 JIAA O=C(Nc1ccc(Br)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2853476 QVPRAHGXUJGGMQ-UHFFFAOYSA-N 493.210 4.294 0 50 JIAA CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5706846 YUEGQHAZMUWZEV-XZOQPEGZSA-N 452.551 4.206 0 50 JIAA O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 8861264 XUWFVNVXSBWXHR-UHFFFAOYSA-N 471.307 4.328 0 50 JIAA CCOC(=O)COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(Cc2ccncc2)cc1 12413385 RJSIOXRBYZASBH-UHFFFAOYSA-N 454.548 4.032 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)c(C)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 14880987 LYAZIDSWSWNZHT-UKILVPOCSA-N 483.628 4.109 0 50 JIAA CN(Cc1cccc2ncccc12)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 14996263 CSSPGOWGNYHONI-UHFFFAOYSA-N 458.562 4.066 0 50 JIAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCC[C@H](C)C3)sc3c2CCC3)c1 16192735 QYWLBUKAIGSFGT-HNNXBMFYSA-N 457.596 4.177 0 50 JIAA Cc1ccc([C@H](C)CCN2CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C2)o1 20451234 RDXDKLUEFSBMJI-OAQYLSRUSA-N 461.610 4.088 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101889852 NQCXSVMYRLXMGK-RSPHESMNSA-N 488.584 4.080 0 50 JIAA Cn1nc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c2ccccc21 169753053 IZEDSEQWVPTIEX-UHFFFAOYSA-N 479.382 4.078 0 50 JIAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21 252517921 VCYCGVRFGVUJDQ-KEXUJGGDSA-N 489.881 4.098 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299797987 PXQOGTCWLQPLMH-XUZZJYLKSA-N 490.570 4.066 0 50 JIAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@@H]2c2ccccn2)c1 729339099 OSDOKTLLFCAQRK-MZNJEOGPSA-N 465.550 4.338 0 50 JIAA CCn1ccc2c(CN3CCCNC(=O)CC[C@H](c4ccccc4)CCNC(=O)C3)cccc21 1875241770 GNCHWDITAVTKBN-QHCPKHFHSA-N 460.622 4.053 0 50 JIAA COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 676709 CIONBWXARYCCKM-UHFFFAOYSA-N 499.614 4.005 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(C)n1 943960 QKAGNJDXYRXXJK-UHFFFAOYSA-N 451.335 4.453 0 50 JIAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 1219737 YIMDKSBCCCKHHV-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA COc1ccc(OC)c(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 2815539 MUXQEGPTAVLQHN-UHFFFAOYSA-N 472.607 4.214 0 50 JIAA CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OC)c(C(N)=O)c3)c3ccccc23)cc1 2836805 QBVQLBKVLZWTIR-UHFFFAOYSA-N 499.571 4.395 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)c1ccc(F)cc1 2886276 DWKGGGCOLSGIOJ-UHFFFAOYSA-N 470.522 4.179 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 8599926 XAAXHLLRKFYUPW-DEOSSOPVSA-N 491.519 4.252 0 50 JIAA CCCCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21 8682409 VWIVVYLFOLDUDZ-UHFFFAOYSA-N 489.630 4.495 0 50 JIAA aggregator CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 9261039 CDNQRAPZXUDJBQ-RBYWHNRPSA-N 498.557 4.009 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N[C@H](C)Cc3ccsc3)c21 11911550 WNWCSYDIBMISST-MRXNPFEDSA-N 477.590 4.126 0 50 JIAA O=C1NC(=O)[C@](Cc2ccccc2Cl)(C2CCN(C(=O)c3cccc4ccccc34)CC2)N1 11964188 HVGYLMKIIYAHJK-SANMLTNESA-N 461.949 4.166 0 50 JIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)[C@H]3CC(=O)c4ccccc43)CC2)n(C)n1 12035638 DMVWLZFYIDVQJC-IZZNHLLZSA-N 498.627 4.021 0 50 JIAA O=C(c1ccc(N2CCC(NCc3cc(C(F)(F)F)ccc3F)CC2)cc1)N1CCC[C@H](CO)C1 12099556 ZHGJJFZTIIGZAI-SFHVURJKSA-N 493.545 4.448 0 50 JIAA COc1ccc(-c2cc(C(=O)N(C)[C@H](C)c3cccs3)cc(-n3cnnn3)c2)c(OC)c1OC 12450777 HXISLLYSGNBXEY-OAHLLOKOSA-N 479.562 4.250 0 50 JIAA COC(=O)CC[C@H]1CN(C2CCCCCC2)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 14996173 FAVJCOVOABVKCH-XUZZJYLKSA-N 458.643 4.428 0 50 JIAA CNC(=O)[C@@H]1C[C@@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1cccc(Cl)c1 20912314 YTIWGULFWUVCJY-RSXGOPAZSA-N 464.009 4.398 0 50 JIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([C@H](O)c2cccnc2)CC1 39466696 GSOUIKKBECIEAF-IAPPQJPRSA-N 475.564 4.129 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239128699 KQPVFFFDRSQHTA-MAKNZWJESA-N 484.552 4.453 0 50 JIAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 245284510 SKUGZRGAYUSNFO-MXVIHJGJSA-N 463.530 4.078 0 50 JIAA biogenic COc1cc(OC)cc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1 253426674 IDDFXBRIGGSFMM-OAQYLSRUSA-N 485.587 4.128 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 253501811 WENNXORDXYGDTP-BDMJDVNSSA-N 490.725 4.437 0 50 JIAA O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NC[C@H](c1ccc(F)cc1)c1c[nH]c2ccccc12 334160333 BFWVMGXQMZZAQB-BWKNWUBXSA-N 484.531 4.086 0 50 JIAA CC[C@H](C)C(=O)N1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2)C1 1436622159 KDIXQKXNRGXNPL-ILWGZMRPSA-N 457.615 4.092 0 50 JIAA Cc1noc([C@@H]2CCN(S(=O)(=O)c3ccc(NC(=O)[C@@H]4[C@@H](C=C(Cl)Cl)C4(C)C)cc3)C2)n1 1857799166 POENQSJHTVCOCS-QBIMZIAESA-N 499.420 4.086 0 50 JIAA Cc1ccccc1/C=C/c1cc(C(=O)NC[C@@H]2CN(C)CCN2C)c2cc(Br)ccc2n1 2325855932 VIMRLPGZYBRVTQ-DQACCSDVSA-N 493.449 4.452 0 50 JIAA O=C(N[C@H](C(=O)O)c1ccc(F)cc1)c1ccc(Cn2cc(Cl)c(C(F)(F)F)n2)cc1 2325877468 RNLLAJOYBXOZQS-INIZCTEOSA-N 455.795 4.298 0 50 JIAA C[C@H](NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1 633966 YTIWJFRHBWWQQA-ZDUSSCGKSA-N 478.405 4.273 0 50 JIAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(C(C)=O)cc2)C(Cl)(Cl)Cl)c1 1170461 ZKRPQSCJXDOGPV-QGZVFWFLSA-N 474.797 4.311 0 50 JIAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(OC)cc5)o4)nc3c2c1C 2799946 YFBUMXMOJCHTRL-UHFFFAOYSA-N 450.476 4.282 0 50 JIAA CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1 6244840 ZNNCNIBQNNSUIO-UHFFFAOYSA-N 452.923 4.111 0 50 JIAA O=C1N[C@H](c2c(F)cccc2Cl)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915416 JDMIFKVQXNVENT-CPUCHLNUSA-N 451.203 4.236 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@@H](c3cccnc3)C(F)(F)F)c2C)n1 12079322 VEZKLVZQCSKYIH-FQEVSTJZSA-N 468.439 4.075 0 50 JIAA CCOC(=O)C[C@H](NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)c1ccc(C)cc1 12413152 DXCIPDQNFCSPAD-IBGZPJMESA-N 499.416 4.167 0 50 JIAA CCCCC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)cc1 14008966 NUMKSDRXVNUTCU-UHFFFAOYSA-N 461.584 4.107 0 50 JIAA O=C1CN(Cc2c[nH]nc2-c2ccccc2)C[C@H](OCc2ccncc2)CN1C1CCCCC1 14743529 IAHOALJKUYJQTD-VWLOTQADSA-N 459.594 4.034 0 50 JIAA COc1ccc(CN2CCOCC2)cc1OCC[C@H]1CCCCN1C(=O)c1cccc(F)c1 14996356 HVKNKSDMZWARSC-HSZRJFAPSA-N 456.558 4.130 0 50 JIAA O=C(CCCCCn1nnc2ccccc2c1=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253414401 XKBJPTJNJNTIFQ-VWLOTQADSA-N 466.545 4.134 0 50 JIAA Cc1cc(C)nc(-n2nc(C)c(CC(=O)NCc3ccc(-n4cnc5ccccc54)cc3)c2C)n1 490136258 LLVYKEUYHVJMGD-UHFFFAOYSA-N 465.561 4.094 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 915732374 NDNBIBAJKPKDPA-UHFFFAOYSA-N 483.528 4.363 0 50 JIAA CN(Cc1cccc(F)c1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Br)c(F)c2)C1 1348572514 UMSTZRAOXUNNKS-INIZCTEOSA-N 451.311 4.238 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc(I)cc2)sc2c1CC[C@@H](C)C2 997979 AINQMHLNBOOKIK-LLVKDONJSA-N 485.343 4.282 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(C)c(C)c1 1051261 RHVSVRKZYIDDSM-UHFFFAOYSA-N 452.576 4.132 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1192913 WVCRKAMDMXURFJ-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 2856747 DEMNEANLSCJMOE-UHFFFAOYSA-N 492.475 4.326 0 50 JIAA CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2970840 WCNRTUIOCFJATD-UHFFFAOYSA-N 450.988 4.337 0 50 JIAA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCC(=O)Nc1ccccc1 9263791 WOCKVDDIBPXQIL-UHFFFAOYSA-N 464.378 4.173 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2F)c2c(c1)ncn2Cc1ccc(F)cc1 11789754 FVWCAGNWNSEDQL-UHFFFAOYSA-N 482.462 4.017 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3cccc(F)c3)nc3ccccc23)CC1 11790731 HTARSALXSHMSNG-UHFFFAOYSA-N 471.536 4.034 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)CCc3ccc(OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11872823 FAGGUUYNJSAQPZ-MHZLTWQESA-N 497.661 4.261 0 50 JIAA C/C=C(\C)CN1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCc1ccccc1OC 12151174 TXDNMARIXMRNRW-QGCHEZGBSA-N 450.608 4.389 0 50 JIAA O=C1CN(C2CCN(Cc3ccccc3)CC2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1 14740633 KTOWAEFNEBYGKY-PMERELPUSA-N 498.671 4.018 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1cccc(Cn3cccn3)c1)C2 14972256 HWCSLDYBYCVGKK-CMDGGOBGSA-N 497.624 4.224 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ccccn2)CC1 15071469 PSSWWXQDRDSIJL-MHZLTWQESA-N 482.632 4.201 0 50 JIAA O=C(CCCc1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19837136 XRBYQARTMGBSAM-SANMLTNESA-N 477.624 4.122 0 50 JIAA COc1cc(-c2cc(=N[C@H](Cc3c[nH]cn3)C(=O)O)c3cc(Cl)c(C)cc3o2)ccc1O 238900007 HPJMLMDISRNTQE-GOSISDBHSA-N 453.882 4.096 0 50 JIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O 245254592 APKKJKFFSDBRPG-MLNNCEHLSA-N 479.374 4.317 0 50 JIAA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C 257348267 CZWCJGAMABAMRM-VWHLHOJFSA-N 478.626 4.187 0 50 JIAA CC(=O)O[C@H]1C[C@@H](C(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]3[C@@H](CC[C@H]4C[C@H](OC(C)=O)CC[C@@]43C)[C@@H]12 257348864 JMNKERZBPPNMPL-HNIIMHLCSA-N 476.610 4.249 0 50 JIAA O=C(c1ccc(Oc2ccccc2)o1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 299776376 ASWZRZXAHLBFOW-JOCHJYFZSA-N 486.572 4.058 0 50 JIAA CCc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)cc1 303002931 YRDNUQBBSKDGMU-AREMUKBSSA-N 468.553 4.301 0 50 JIAA COc1cc2c(cc1OC)-c1[nH]nc(C(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)c1C2 1775942407 JMOMKYRMYLRFJW-UHFFFAOYSA-N 486.572 4.087 0 50 JIAA O=C(O)Cc1ccccc1CNC(=O)c1cccc(-c2cn(CCCOC3CCC3)nn2)c1Cl 1875354658 ZQUDZIZMVOANOD-UHFFFAOYSA-N 482.968 4.115 0 50 JIAA Cc1cc(C(=O)N[C@H]2CN(C(=O)c3cccc(-c4cc[nH]n4)c3)CC[C@H]2C)c2cnccc2c1 1875360970 OFCQPFOAJCGNBD-CJAUYULYSA-N 453.546 4.214 0 50 JIAA C[C@H](CC(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)NS(=O)(=O)c1ccc(Br)s1 2325820232 ILHKPRWMWQGEJH-UXIGCNINSA-N 491.860 4.283 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)sc2c1CCC2 719568 TXLRMROVSAKTIM-UHFFFAOYSA-N 484.599 4.144 0 50 JIAA O=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1Cc1ccccc1 1109909 ZVKIGDNGOMBOHF-UHFFFAOYSA-N 461.271 4.414 0 50 JIAA C[C@H](C(=O)N1CCc2ccccc2C1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1133850 MXSMHUCMHADOMQ-LJQANCHMSA-N 450.560 4.218 0 50 JIAA O=C(Nc1ccc(I)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1194336 APVVIAFWIVJMSQ-UHFFFAOYSA-N 468.250 4.344 0 50 JIAA O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1 8687404 ZXDSCOUTHNCCEH-UHFFFAOYSA-N 495.670 4.216 0 50 JIAA CC(C)Cn1c(CNC(=O)c2ccccc2-n2cccn2)nnc1SCc1ccccc1F 11783942 DDHAPHPQOJWMLB-UHFFFAOYSA-N 464.570 4.481 0 50 JIAA COc1ccc(-c2ccc(C(=O)N3CC[C@H]4[C@H](CCC(=O)N4Cc4ccc5c(c4)OCO5)C3)o2)cc1 12190147 ZXMXVBPQXYVABS-IRLDBZIGSA-N 488.540 4.337 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(OC)ccc3OC)cc2)cc1 13936396 DPVHNTLVTSVUCV-UHFFFAOYSA-N 473.576 4.322 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@H](C)CC(C)(C)OC)cnc2n1C 14542272 YSWCKBIPNNHZKF-OAHLLOKOSA-N 468.554 4.236 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)c(C)c2)cc1 15822619 BFFZCEBDVFHSPK-UHFFFAOYSA-N 477.630 4.156 0 50 JIAA COc1ccccc1-c1ccc(C(=O)N2CCCC2)c(N2CCN(c3ccccc3F)CC2)n1 20363794 WZVOOIFILNQHEF-UHFFFAOYSA-N 460.553 4.459 0 50 JIAA CCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65364382 KXZHLOLXBYLMMG-IBGZPJMESA-N 476.581 4.233 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c(F)c1 169758844 KVXKDCVCUVSQFG-QHCPKHFHSA-N 480.515 4.232 0 50 JIAA C[C@@H]1[C@@H](N(Cc2c(F)cccc2Cl)C(=O)C2CCN(S(C)(=O)=O)CC2)CCC[C@H]1C 247548011 VCMZNOAMFDOBRY-XFQAVAEZSA-N 459.027 4.304 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 248339267 SNKLAHRIDVWWMW-HCWCBTOOSA-N 470.356 4.041 0 50 JIAA COc1ccc([C@@H](CC(=O)N[C@@H](c2ccccc2)c2nccn2C)c2cc3c(cc2O)OCO3)cc1 824654900 RHSSMZXBPUYEFP-ZBLYBZFDSA-N 485.540 4.291 0 50 JIAA biogenic COc1ccc(OC)c([C@@H](CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)N2CCCCC2)c1 1775975072 DEPJKXYSAWBATH-JOCHJYFZSA-N 495.576 4.333 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 1232135 ZYEISYZCYUAUJD-INIZCTEOSA-N 460.770 4.106 0 50 JIAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)N2CCCC2)c1C 2776366 LCCWEKTWUPRZFQ-UHFFFAOYSA-N 464.971 4.449 0 50 JIAA COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2ccc(OC)cc2)cc1 3005775 FHHJCSLNZIJSRB-RUZDIDTESA-N 477.557 4.469 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CC[C@H](C)C2 9994899 WLPQTMQHTMQRNY-VIFPVBQESA-N 491.418 4.256 0 50 JIAA O=C1C[C@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2)C(=O)N1Cc1ccncc1 12152707 PMPCQJZYTUVNLJ-RBJSKKJNSA-N 471.532 4.171 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3ccc(F)cc3)CC2)N(C)C(=O)c2cccnc2)c1 12245692 CDVXSCXHFLCDNU-HHHXNRCGSA-N 489.591 4.394 0 50 JIAA CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3cc2OC)CC1 12843063 MFAZZYQBJNMLAC-UHFFFAOYSA-N 476.602 4.034 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccc4c(c3)CCO4)CC2)N1CCc1ccccc1 14534219 CMGCTSHAZGYYTN-UHFFFAOYSA-N 496.611 4.058 0 50 JIAA C[C@H](CC(F)(F)F)N1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14534559 UUYZCIGRYSQCTI-LJQANCHMSA-N 474.527 4.264 0 50 JIAA Cc1ccc([C@@H](C)CCN2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)o1 14749264 KIFUESJZGCNLBY-INIZCTEOSA-N 453.612 4.133 0 50 JIAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 14887424 OVPZKWZIQZSZAX-IZHWHUGBSA-N 478.570 4.029 0 50 JIAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2CCCC[C@H]2c2cccnc2)c1 14976753 NRKVDFRDNDVSCV-VWLOTQADSA-N 494.636 4.100 0 50 JIAA Cc1c(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)sc2ncnc(NCCc3ccccc3)c12 14996101 NPTRKOPHFIAPEU-UXHICEINSA-N 485.613 4.076 0 50 JIAA COc1ccccc1-n1c(=O)n(Cc2nc(-c3cccs3)oc2C)c(=O)c2c(C)cc(C)nc21 20353620 YVJJTYSCVYAGML-UHFFFAOYSA-N 474.542 4.246 0 50 JIAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1 22478660 MIUICVJVUQFLHO-UHFFFAOYSA-N 458.609 4.215 0 50 JIAA COC(=O)c1ccc([C@H]2Oc3ccc(OC)cc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 25784063 GDBIAVKCSNSCNH-LOSJGSFVSA-N 484.487 4.425 0 50 JIAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2 100904795 PCOJKVRIJLMSTL-ZVDOUQERSA-N 457.921 4.443 0 50 JIAA COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)c(OC)c1 170618457 IPRGRRKKTJQLDX-HXUWFJFHSA-N 485.587 4.128 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 226907946 FNFXCVJZAPCFJI-PPJWLVRDSA-N 488.540 4.380 0 50 JIAA CC(C)(C)OC(=O)N[C@@H]1CC2(CCN(C(=O)c3c(O)nnc4c3CCCC4)CC2)Oc2ccccc21 1875352448 HTVQTLDHXWSXPM-HXUWFJFHSA-N 494.592 4.084 0 50 JIAA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)cc1Cl 1057090 BPZKQJBBYUZHJA-JOCHJYFZSA-N 486.931 4.490 0 50 JIAA CCCS(=O)(=O)c1ccc(COC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)cc1 1123917 BMGGGKMTSOCNFB-UHFFFAOYSA-N 457.470 4.351 0 50 JIAA CC[C@H](Sc1nnc(-c2cccc(NC(C)=O)c2)n1C)C(=O)Nc1ccc(C(C)=O)cc1 1142283 VYQDBTXJEZTFLG-FQEVSTJZSA-N 451.552 4.153 0 50 JIAA O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1156848 BVARTPPNIVJCEH-UHFFFAOYSA-N 457.777 4.142 0 50 JIAA CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccc(Br)cc1 2341148 CXUOJHLJMWTHMJ-GOSISDBHSA-N 473.392 4.384 0 50 JIAA CC[C@@H](c1nnc(S)n1-c1cnn(Cc2ccc(C)cc2)c1)n1cc(Br)cn1 2809688 OFPVLWGTSOIFJT-KRWDZBQOSA-N 458.389 4.068 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1 2857532 NQKOWUPNQAFIIC-UHFFFAOYSA-N 480.586 4.486 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C1c2ccccc2Oc2ccccc21 2865453 QPMXJFFPGIFAAL-SFHVURJKSA-N 464.543 4.020 0 50 JIAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)c1 2874774 GMQSPTLBXFFKFM-UHFFFAOYSA-N 472.950 4.416 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)ccc2C)cc1 8589838 FHLVZENCLGROOS-UHFFFAOYSA-N 452.576 4.184 0 50 JIAA CN(C)CC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11841694 GLVVGROQCMCAFA-HSZRJFAPSA-N 493.545 4.328 0 50 JIAA COc1cc(CNCc2cc3ccc(SC)cc3nc2N2CCC[C@@H](CO)C2)cc(OC)c1OC 12217386 YYUMANAUMXJHKG-GOSISDBHSA-N 497.661 4.481 0 50 JIAA O=C(CCC1CCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12242723 YDCDATIXPOSSIT-MHZLTWQESA-N 494.661 4.342 0 50 JIAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)cc1 12243318 YDAPJQGPVKUSND-QHCPKHFHSA-N 483.678 4.031 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2nccn2C)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 12245910 HAGDEARAICDTQN-HSZRJFAPSA-N 492.551 4.477 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)CCc1cccs1)CC2 14968367 AILFGKRUKHOWHI-RPBOFIJWSA-N 475.614 4.136 0 50 JIAA Cn1cnnc1[C@@H]1CCCN(Cc2cc3ccc(Cl)cc3n(CCc3ccccc3)c2=O)C1 20271191 UQUPDVQXDYWSPF-OAQYLSRUSA-N 461.997 4.406 0 50 JIAA COc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)c(OC)c1 20353582 MTQVBYAJGVJAMO-UHFFFAOYSA-N 498.539 4.193 0 50 JIAA CCOc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 96316574 JIGGAPNMGPXWLO-SANMLTNESA-N 469.585 4.124 0 50 JIAA Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239038687 DRIPGVSIYARKFZ-YIRCQBSFSA-N 460.961 4.251 0 50 JIAA O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239038927 FDMIDSMXACLHQP-HXWZHSPTSA-N 491.385 4.052 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 245256536 QRTCHJIMWRYDOL-GZFHLBNCSA-N 489.934 4.019 0 50 JIAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O 247865278 IOWYQQPKKPAEHG-AVDZWTPASA-N 470.356 4.041 0 50 JIAA COc1ccc(OC)c(-n2cc(C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3c2=O)c1 253410412 NHNHWGRMXOCXGN-NBGIEHNGSA-N 489.616 4.344 0 50 JIAA biogenic O=C(CN1CCCCC1)Nc1ccc(CCc2ccc(NC(=O)CN3CCCCC3)cc2)cc1 670430462 IIFSRFRRAFAJQC-UHFFFAOYSA-N 462.638 4.321 0 50 JIAA COc1ccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c(C(F)F)c1 1875314982 CPOGXWLOADSOHM-OAHLLOKOSA-N 464.456 4.204 0 50 JIAA CCN1CCC[C@H]1CNS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391266 MYWDJNTUPSVJJP-INIZCTEOSA-N 479.528 4.155 0 50 JIAA C[C@]1(C(=O)NCc2cccc(C(=O)OCc3ccccc3)c2)Cc2cc(Cl)ccc2C(=O)O1 2325862546 YNDNSPLLWAOKFD-AREMUKBSSA-N 463.917 4.485 0 50 JIAA C[C@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 622707 BKLPDZSVXFNRCK-LLVKDONJSA-N 456.321 4.196 0 50 JIAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1)c1ccc(Br)cc1 866163 HIZLXBNBPGTTPM-UHFFFAOYSA-N 486.800 4.223 0 50 JIAA COc1cccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 2983121 JYYPXOMDOUQYDI-UHFFFAOYSA-N 491.034 4.452 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cc(OC)ccc2OC)CCO3)C1 11788839 LMCZGPBEAIQAEM-QHCPKHFHSA-N 495.664 4.179 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N[C@@H](C)c3cnn(-c4ccccc4)c3)CCC(=O)N2)cc1 11840166 QPKKENPNIVFMKJ-AFMDSPMNSA-N 462.619 4.443 0 50 JIAA COc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)cc1OC 12446370 ZKNSIGOESUMXBY-UHFFFAOYSA-N 498.539 4.193 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(N[C@H](C)CC(C)(C)OC)cnc21 14743154 GPCLPBRBXSBHGG-MRXNPFEDSA-N 462.591 4.069 0 50 JIAA CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1 15005366 MVRAZQAAYNJMLS-NOZRDPDXSA-N 480.555 4.353 0 50 JIAA Cn1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2ccccc21 15005958 YTFWOQFKTZIDIE-GYAHLDOBSA-N 496.655 4.278 0 50 JIAA CCOc1ccc2nc(SCC3=C(C(=O)OC)[C@H](c4cc(C)ccc4C)NC(=O)N3)[nH]c2c1 16474655 MUFVDOPQTRGBGH-NRFANRHFSA-N 466.563 4.152 0 50 JIAA CCn1c(SCC(=O)N[C@@H]2COc3ccc(OC)cc32)nnc1[C@H](C)Oc1cccc(Cl)c1 45068234 ZZBSLOMSYDLUEO-IFXJQAMLSA-N 488.997 4.442 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239164850 NAIOJYNICHXIDU-POHNSKBLSA-N 464.315 4.226 0 50 JIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@@H](c1cccc(Cl)c1F)CC(=O)O3 252478287 AIHSKKQRKPLKGX-MRXNPFEDSA-N 457.885 4.266 0 50 JIAA O=C(CN(CCc1ccccc1)c1ccc(O)cc1)N1CCN(c2ncc(Cl)cc2Cl)CC1 1875334605 WWBXXNJKSZRFNI-UHFFFAOYSA-N 485.415 4.492 0 50 JIAA O=C(C1CC=CC1)N1C[C@@]23CCCC[C@@]2(C1)CN(c1nc(-c2cccnc2)nc2c1CCC2)C3 1875360197 AZDDLDGMFZWILC-NSOVKSMOSA-N 455.606 4.203 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)cc1 632271 WVTJRXZYWSQMBI-UHFFFAOYSA-N 494.358 4.135 0 50 JIAA CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1 688642 ZTJGIZVXKAOXDY-KRWDZBQOSA-N 455.466 4.426 0 50 JIAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Br)cc1 1218222 FBPKQNSCINKJNZ-KRWDZBQOSA-N 450.720 4.378 0 50 JIAA COc1ccccc1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1c(C)cc(C)cc1C 2848357 GISNTQYZOKIXNA-UHFFFAOYSA-N 458.624 4.260 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccccc2F)cc1 2970910 GKZMWRGTCGOZIX-UHFFFAOYSA-N 458.580 4.238 0 50 JIAA COc1ccc(OC)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)C(C)C)[C@@H]3OC)c1 11788202 ZTPVLQMFUQFGHX-RPBOFIJWSA-N 452.595 4.080 0 50 JIAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)c1c(-c3ccccc3)noc1C)C2 11790622 ZAKYILDOGOFWRK-UHFFFAOYSA-N 486.597 4.472 0 50 JIAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 11911175 YTIVDVSMAZNANJ-UZTOHYMASA-N 466.528 4.310 0 50 JIAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cc(-c4ccccc4)no2)C3)cc1 12030734 KULFCYYZTNZCGV-FQEVSTJZSA-N 474.538 4.146 0 50 JIAA COC(=O)c1sccc1S(=O)(=O)N(Cc1ccncc1)Cc1ccc(OCC(C)C)cc1 12036921 LBUACADYSQZONF-UHFFFAOYSA-N 474.604 4.356 0 50 JIAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccn2-c2ncccn2)CC1 12131707 BJWQTMWECMEXIZ-RUZDIDTESA-N 495.668 4.441 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(Cl)cc3)C2)cc1 12470055 QLBXPKGQAMBUKG-RPWUZVMVSA-N 474.070 4.248 0 50 JIAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccccc1-c1ccco1)CC2 14978649 NOVZUJCCCVECNZ-NRFANRHFSA-N 469.589 4.406 0 50 JIAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2 14992525 GXQPOVFSBRZSJM-IBGZPJMESA-N 484.474 4.371 0 50 JIAA CC(=O)Nc1cc(C(=O)N2CC[C@H](c3ccccc3F)C2)cc2ncn(CCc3ccccn3)c12 14999003 QMRXCVSBDVNLIL-IBGZPJMESA-N 471.536 4.401 0 50 JIAA O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 16400959 KKZHVHNUWDFWTJ-UHFFFAOYSA-N 469.426 4.106 0 50 JIAA O=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)c1cccc(Cn2cccn2)c1 19740879 SZBUQADMPJBOLC-MHZLTWQESA-N 470.548 4.436 0 50 JIAA C[C@H](OC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2)c1cccc(NC(=O)c2ccccc2)c1 725996518 JTPPDGOHBJEBER-GTKZSKITSA-N 498.579 4.307 0 50 JIAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)c1ccc2c(c1)CC[C@@H](N)C(=O)N2 2325853626 XBDXKTDGRKURSH-HTAPYJJXSA-N 453.546 4.071 0 50 JIAA O=C(N[C@@H](C(=O)O)c1ccc(F)cc1)c1ccc(Cn2cc(Cl)c(C(F)(F)F)n2)cc1 2325877469 RNLLAJOYBXOZQS-MRXNPFEDSA-N 455.795 4.298 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cc4cc(Br)ccc4oc3=O)CC2)cc1Cl 720118 PFQCZXFFUPRHMA-UHFFFAOYSA-N 461.743 4.480 0 50 JIAA O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1nc[nH]n1 1153406 DTUKMCXKTJNGBI-UHFFFAOYSA-N 465.638 4.123 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1173501 DJLQHGOZZBJCSX-UHFFFAOYSA-N 472.994 4.477 0 50 JIAA Cc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1202322 CBHLCOKTJZIWTF-UHFFFAOYSA-N 456.995 4.198 0 50 JIAA Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N2CCOCC2)cc1 6142357 XKDNHVAMIGMOQN-OOAXWGSJSA-N 492.579 4.477 0 50 JIAA O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)Nc2cccc(F)c2)c1 6171733 YEUGNEBVAFGNGC-UHFFFAOYSA-N 493.310 4.340 0 50 JIAA CCN1CCN(C(=O)c2ccc(N3CCC(N(C)Cc4nc5cc(C)c(C)cc5[nH]4)CC3)cc2)CC1 11784805 WGDKDOGHOBYFIG-UHFFFAOYSA-N 488.680 4.058 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cc1 12054319 SIXPSRWPOHJBBJ-AREMUKBSSA-N 458.606 4.122 0 50 JIAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14740661 SDJKINQKSQEVIZ-HNPKZYAISA-N 475.677 4.293 0 50 JIAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 14975310 FVYHFFXUYOVFSV-LJQANCHMSA-N 454.412 4.228 0 50 JIAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc(Br)cc1 18155730 SJCYLWXKDQKPFT-ULBZPVTCSA-N 488.337 4.247 0 50 JIAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1ccccc1Cl 20999865 NJBASHYCXMZWLV-RSXGOPAZSA-N 469.073 4.062 0 50 JIAA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1O 263586630 WGFGIEFTOAIGDZ-OAHLLOKOSA-N 490.464 4.338 0 50 JIAA biogenic Cc1cc(C)cc(-n2c(SCCN3CCOCC3)nc3sc4c(c3c2=O)CCCC4)c1 1875252617 VMNJQZSOVYOXMR-UHFFFAOYSA-N 455.649 4.367 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCC1 660578 DAOYCFYQIQHTEK-UHFFFAOYSA-N 455.407 4.239 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc(C(C)=O)c1C 715650 YRJRFSOUOQKLLJ-UHFFFAOYSA-N 492.619 4.253 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC 1124670 IBZQVCQXFCJFEY-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cc(C)cc(C)c2)cc1OC 1139307 GSMUSOWVQPQEFC-UHFFFAOYSA-N 472.538 4.294 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1194091 BFVSBHQMIANCOD-UHFFFAOYSA-N 470.522 4.145 0 50 JIAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 2865538 KCBVQAYXHQOSFR-UHFFFAOYSA-N 460.515 4.306 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3ccco3)C2)n1 11980540 JVEXGONLWJNEDG-MRXNPFEDSA-N 455.511 4.161 0 50 JIAA O=C(/C=C/c1ccc(F)c(F)c1)NC[C@@H]1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1 12055457 VDFPYTYZJZKVEF-PKKDWCJXSA-N 458.480 4.087 0 50 JIAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2csc(C)n2)CC1 12183174 OEQBELUZENIKQG-AREMUKBSSA-N 478.662 4.459 0 50 JIAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 12382622 IGIZCCXMUOOUEU-UHFFFAOYSA-N 465.575 4.043 0 50 JIAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1csc3c1CCCC3)C2 14532202 HHVLTCUCYLPNNQ-UHFFFAOYSA-N 477.634 4.003 0 50 JIAA COc1ccccc1/C=C/CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCC(C)C 14746149 NXFMPWPAHTVFLE-JXMROGBWSA-N 476.621 4.449 0 50 JIAA COCC(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OCCc2scnc2C)C1 14981785 VDYIAMQYKBDDDC-UHFFFAOYSA-N 458.605 4.477 0 50 JIAA COc1cc(C)c(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)cc1C 14999380 LWFADRCNZJZGCN-KNQAVFIVSA-N 452.624 4.448 0 50 JIAA CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@H](O)CCCC(=O)O 64858131 BGGYAYMMFYBWEX-GCXVPWGLSA-N 481.655 4.489 0 50 JIAA in-vitro Cc1ccc(Nc2ccc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)nn2)nc1 72433947 QRSPNPUPIIKLSR-UHFFFAOYSA-N 457.460 4.297 0 50 JIAA O=C(NCC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758661 SSSGDRQONUMMDO-HSZRJFAPSA-N 485.028 4.357 0 50 JIAA C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 229509056 LGMZYQFVYJWXRR-JIZVJVNCSA-N 486.037 4.023 0 50 JIAA CC(C)c1csc(CCNC(=O)CC[C@H]2N=C(O)N(c3cccc4ccccc34)C2=O)n1 252507296 WGNYIJLHLUYHGU-GOSISDBHSA-N 450.564 4.188 0 50 JIAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 263615092 AMSRLHHSPWNMRP-HSZRJFAPSA-N 498.027 4.062 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)C(C)C)cc1 627944 AHYWMVDWFCUBKJ-QFIPXVFZSA-N 489.977 4.152 0 50 JIAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)sc(C)c1C 955159 DRKSBBHBAZIIBI-LLVKDONJSA-N 459.593 4.077 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)cc2)nc(C)n1 1114405 IGALKZIKIJMLDX-OAHLLOKOSA-N 474.970 4.262 0 50 JIAA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@@H](C)n3cc(Br)cn3)c2C)cc1 2731005 BNNQHSRVBTVZQW-OAHLLOKOSA-N 472.416 4.294 0 50 JIAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2857454 UNISOPUDSPARJE-UHFFFAOYSA-N 458.565 4.325 0 50 JIAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1 2890798 ZCUSOCJCGLVXSD-UHFFFAOYSA-N 481.478 4.444 0 50 JIAA CCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 3789440 QNQZBKQEIFTHFZ-SFHVURJKSA-N 461.386 4.012 0 50 JIAA in-man CCOC(=O)c1c(C)nc(Nc2nc3ccccc3o2)nc1CSc1nnnn1-c1ccccc1 8743063 LPWJOVYMIHJFSZ-UHFFFAOYSA-N 488.533 4.115 0 50 JIAA O=C(Nc1ccccc1I)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 8952497 UVSZXSUXSSQAPT-LLVKDONJSA-N 485.119 4.045 0 50 JIAA Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)nn2)n1 11697241 APKJSRXEHQHVIM-UHFFFAOYSA-N 457.460 4.297 0 50 JIAA COC(=O)c1cc(CNC(=O)CC2CCCC2)cc(NS(=O)(=O)c2cccc3cccnc23)c1 11838854 KAZVCTOAFKDFTE-UHFFFAOYSA-N 481.574 4.019 0 50 JIAA CSc1ccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1 12122610 GLPFOBMLPMWBSH-FQEVSTJZSA-N 453.612 4.169 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(Cc1ccc3c(c1)CCO3)CC2 12217359 IPUOISHEAOTEFT-VWLOTQADSA-N 460.618 4.088 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1Br 13895520 UDKFHOOXXZRUKG-UHFFFAOYSA-N 457.733 4.326 0 50 JIAA CCn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)c1cc(-c3ccccc3)nn1-c1ccccc1)C2 14539770 DGOHJKUCBHKONB-UHFFFAOYSA-N 494.599 4.190 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC3CCN(C)CC3)cnc2n1CCC(C)C 14751733 NULCITSKFDYGFX-UHFFFAOYSA-N 467.570 4.220 0 50 JIAA O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 54254126 UMDABCNEYHGIPN-UHFFFAOYSA-N 451.929 4.471 0 50 JIAA O=C(Nc1cccc(N2CCC(N3CCN(c4ncnc5ccccc45)CC3)CC2)c1)c1ccncc1 299769954 KKRKWZOXJDQKEW-UHFFFAOYSA-N 493.615 4.068 0 50 JIAA Cc1ccc(CSc2nc3n(n2)C[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N3)cc1 1848442466 UFXJGRISAZAQAY-INIZCTEOSA-N 455.971 4.438 0 50 JIAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cc2c(cc1Cl)OCO2 1875287807 ACQPQVMBNQZAPX-ZDUSSCGKSA-N 477.912 4.182 0 50 JIAA COc1ccc(NC(=O)NCCc2c[nH]c3cccc(Br)c23)cc1N1CCOC1=O 1875320194 KRMWEXMVHGDMNT-UHFFFAOYSA-N 473.327 4.260 0 50 JIAA CC(C)(C)c1cc(-c2cn([C@H]3CC[C@@H](C(=O)N4CC5(CCC5)C[C@H]4CC(=O)O)CC3)nn2)on1 1875353946 LMYNGQNIDRRUDK-FGTMMUONSA-N 469.586 4.208 0 50 JIAA CCOC(=O)C1CCN(C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)CC1 720329 HTZCSCVLIOJGQF-UHFFFAOYSA-N 468.913 4.161 0 50 JIAA O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O 1065086 MHGOBENXNLBRSD-UHFFFAOYSA-N 461.477 4.361 0 50 JIAA CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 1108414 FQLHRZCBQLVWMN-UHFFFAOYSA-N 473.694 4.482 0 50 JIAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(=O)NC1CCCCC1 1116903 BPZQUKYIULNGMR-UHFFFAOYSA-N 480.970 4.006 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Br)cc1 1143658 KHEXMPOOAJRWJM-UHFFFAOYSA-N 467.366 4.051 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cccc(Br)c1 1143716 CFKGHUFUMCIHCG-UHFFFAOYSA-N 467.385 4.078 0 50 JIAA COc1cc(C(=O)Nc2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 2986997 YJPVRJMXYWJIGU-UHFFFAOYSA-N 496.516 4.243 0 50 JIAA biogenic,in-vitro Cc1c(NC(=O)OCCNC(=O)COc2c(Cl)cccc2Cl)sc(=S)n1C 2988881 OCGPHWYQTWWDDH-UHFFFAOYSA-N 450.369 4.175 0 50 JIAA COc1ccc(NC(=O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(OC)c1 9267004 CADMMIQQXJNGQY-UHFFFAOYSA-N 460.574 4.290 0 50 JIAA COc1ccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9846500 BTOAEMGARVEHIC-XMMPIXPASA-N 489.528 4.079 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)cc2nc(-c3ccccc3)n(C)c12 12152222 QFTKOLGKUMOPRK-QFIPXVFZSA-N 497.477 4.254 0 50 JIAA O=C([C@H]1CCCO1)N1CCOc2c(cc(-c3cccnc3)cc2OCCc2cccs2)C1 12243053 RWDMCEXZXHLWLS-JOCHJYFZSA-N 450.560 4.332 0 50 JIAA COc1cccc(NC(=O)c2cc(NCc3ccccc3OC)cc(S(=O)(=O)N3CCCC3)c2)c1 14733086 JUIATCFRRMFOJB-UHFFFAOYSA-N 495.601 4.353 0 50 JIAA Cc1ccc(-c2cc(C(=O)NCc3cc4ccccc4[nH]3)cc(S(=O)(=O)N3CCOCC3)c2)s1 14740489 IDPZSPZGLPYQRQ-UHFFFAOYSA-N 495.626 4.156 0 50 JIAA O=S(=O)(c1ccc(F)c(F)c1)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 14882553 OCYCUZDAIKBKAL-UHFFFAOYSA-N 450.551 4.183 0 50 JIAA COc1ccc(C(=O)N[C@@H](c2nnc3n2CCN(Cc2ccc(C)c(C)c2)CC3)C(C)C)cc1 14887126 OPYZIHFSCOBSMT-RUZDIDTESA-N 461.610 4.089 0 50 JIAA CC[C@@H]1CCCCN1Cc1ccc2c(NC(=O)c3cc(C)nn3C)c(C(=O)OC)sc2n1 14973423 XLKJGDBUBUBQMV-MRXNPFEDSA-N 455.584 4.142 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)Cc1c(C)[nH]c3ccccc13)C2 14986298 WGUWDHQMSGBCCM-UHFFFAOYSA-N 458.587 4.299 0 50 JIAA COc1ccccc1OCC(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14993591 GWUSZRGWDSUVPB-KRWDZBQOSA-N 455.507 4.264 0 50 JIAA CC[C@H](C)n1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 15001272 KUGYGHALLQHAQQ-SFHVURJKSA-N 458.002 4.461 0 50 JIAA CCCN(CC1CC1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2nccs2)C3=O)C1 15002985 HYLIURNHXIQCGG-HKUYNNGSSA-N 480.634 4.365 0 50 JIAA O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3F)CC2)cc1 20293612 JGLNMNIETZWAOL-QFIPXVFZSA-N 468.956 4.272 0 50 JIAA COc1cccc(CC(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1 169753049 XHPSRESTALJWCB-UHFFFAOYSA-N 469.383 4.129 0 50 JIAA Cc1cnc(Cl)c(C(=O)N2CC3(CCC(NC(=O)c4ccc5nc(C)oc5c4)CC3)C2)c1 1875383047 DPDCXUAHGUVMCW-UHFFFAOYSA-N 452.942 4.308 0 50 JIAA O=C(C[C@H](c1ccccc1)N1CCOC1=O)Nc1sc2c(c1C(=O)NC1CC1)CCCC2 2325711291 QHYKULRCFIGDFG-GOSISDBHSA-N 453.564 4.041 0 50 JIAA NCc1ccccc1-c1ccc(C(=O)NCc2ccc(-c3ccc(OCC(N)=O)cc3)cc2)cc1 2325879008 FIFFOFAYYBBQCR-UHFFFAOYSA-N 465.553 4.273 0 50 JIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 1092974 RCHMYEOQCSIPCQ-PAHSPFOQSA-N 465.505 4.038 0 50 JIAA COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2861969 KFTNWLIAVTWGHY-UHFFFAOYSA-N 452.458 4.152 0 50 JIAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2867134 VJFLXVBQCWIQFR-LBPRGKRZSA-N 481.475 4.195 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 9287780 QBXLTWFVHLGFGE-UHFFFAOYSA-N 469.291 4.417 0 50 JIAA Cc1ccc(F)cc1CNC(=O)c1cc(NC(=O)[C@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11969570 IZNHFJYDMARHTL-JOCHJYFZSA-N 464.541 4.336 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2)NC(=O)N(Cc2ccco2)C1=O 12037488 JPYHEURLKHKNRJ-MHZLTWQESA-N 476.577 4.141 0 50 JIAA Cc1csc([C@H](C)N(C)C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)n1 12037983 VIUCTJQIIUMTLP-RCDICMHDSA-N 479.524 4.239 0 50 JIAA Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)c1ccc(N2CCCC2=O)cc1 12131314 GPYGOHYTJSCGSL-UHFFFAOYSA-N 495.539 4.354 0 50 JIAA CCC[C@]1(C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)NC(=O)N(Cc2ccco2)C1=O 12156730 KPWKUQPRVQJLCE-RNEGFDSTSA-N 453.514 4.120 0 50 JIAA CC[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12159434 QNGOBFBIPSHZLT-RUZDIDTESA-N 465.623 4.088 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1cn2ccsc2n1 12246591 ZKPNKCNOFVNKND-UHFFFAOYSA-N 471.542 4.470 0 50 JIAA CCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)CCc1nc3ccccc3s1)CC2 14535963 FRGNPJROTPTWKF-UHFFFAOYSA-N 488.613 4.430 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCN(Cc1cnc(-c3ccccc3)s1)C2 14542405 QCIYDMGWYAWZLM-UHFFFAOYSA-N 469.614 4.300 0 50 JIAA O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NC1c2ccccc2-c2ccccc21 14990301 KJZLHQARAPIYOE-NDEPHWFRSA-N 454.526 4.273 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 14997820 BCWUIJQQPBYEEE-XUZZJYLKSA-N 474.020 4.445 0 50 JIAA COc1ccccc1[C@H]1CN(CCNC(=O)CCc2ccc3c(c2)OCO3)Cc2ccccc2O1 20599382 ZZXGEZNOORXVMT-HHHXNRCGSA-N 474.557 4.109 0 50 JIAA Cc1nn2c(-c3cccc(NC(=O)c4c(C(=O)O)cnn4C)c3)ccnc2c1-c1ccccc1 20616715 UQJTZDYDQQVROH-UHFFFAOYSA-N 452.474 4.056 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 252517903 USLXYLBZAWHKFL-YWYGCRHHSA-N 490.774 4.386 0 50 JIAA COc1ccc([C@H]2[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253410098 MVQUCZQSOGSQBX-XVZMSMGLSA-N 475.633 4.329 0 50 JIAA biogenic Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1C[C@@]3(C)C[C@H]1CC(C)(C)C3)C2 299773920 GBDDOMRNXRWYCR-OWWKKJFISA-N 455.580 4.469 0 50 JIAA COc1ccc([C@@H](CC(=O)Nc2ccc3cc[nH]c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415401 FWOOVVYBBBYWDJ-GOSISDBHSA-N 478.501 4.322 0 50 JIAA biogenic CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)c1 1292749437 AWXBLKSFTZTHJW-CQSZACIVSA-N 453.495 4.033 0 50 JIAA Cc1cccc(NC(=O)N2CCN(CC(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)CC2)c1 1353531561 PDPSQYBMZTXDBI-HHHXNRCGSA-N 468.601 4.319 0 50 JIAA Cn1ncc(C(=O)NC[C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)c1Cc1ccccc1 2325817826 LIGUOWYIJGSSSV-XMMPIXPASA-N 460.578 4.275 0 50 JIAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)cc1C 1145197 XOLLCGAPQWFYHB-UHFFFAOYSA-N 460.724 4.388 0 50 JIAA CCOC(=O)N1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2cc(OC)ccc2OC)C1 1148908 BJEAKWQFNNWEOS-UHFFFAOYSA-N 499.545 4.378 0 50 JIAA COc1cc(-c2ccc(NS(=O)(=O)CC(C)C)c(OC)c2)ccc1NS(=O)(=O)CC(C)C 2746637 CEGYUZYUSVAPFY-UHFFFAOYSA-N 484.640 4.166 0 50 JIAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2857604 ZYMOLIUFJIWCGM-JOCHJYFZSA-N 450.516 4.106 0 50 JIAA Cc1ccc(CSCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 2991259 ACBYWXCQAQYBLB-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA CC(C)(C)OC(=O)N1CCC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1 4284250 VXJHDZRKJBBFKW-SANMLTNESA-N 466.534 4.379 0 50 JIAA CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 9304309 JCFBOOMUZXVPEK-UHFFFAOYSA-N 461.950 4.393 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC(C)C)cnc2n1C[C@@H]1CCCO1 14540551 SSBYFECMBBUKJA-IBGZPJMESA-N 450.539 4.322 0 50 JIAA COc1ccc(CC[C@@H](C)N2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 15007377 AKSJYJSEAUHZJX-WINIVTDRSA-N 467.585 4.378 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19832063 CCHLNDXFRAKIAT-XMMPIXPASA-N 464.993 4.441 0 50 JIAA COc1ccc(CC(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cc1OC 19885062 NMNGLCKLDYJPFN-HHHXNRCGSA-N 476.573 4.007 0 50 JIAA O=C(c1ccoc1)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1 20869455 DBAQPTIFICSUAK-UHFFFAOYSA-N 463.553 4.425 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 20917116 DPNQGFUWMUDLQZ-UHFFFAOYSA-N 471.601 4.127 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 143612643 XHLDEPUWGZRKSE-YTFSRNRJSA-N 464.905 4.101 0 50 JIAA COC(=O)c1nc(NC(=O)c2cc(-c3cccs3)nn2C)sc1-c1ccccc1OC 170622214 HCFLWEBISOROEG-UHFFFAOYSA-N 454.533 4.320 0 50 JIAA O=C(CC[C@@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCCC1)N1CCN(c2ccc(F)cc2)CC1 206076730 OBCHDCSAEDKJAZ-NAKRPHOHSA-N 478.656 4.241 0 50 JIAA COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 217596516 JUVKLQBTRIGKAP-LJQANCHMSA-N 460.438 4.264 0 50 JIAA biogenic COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(OC)c1 225495696 SAMMBRFFRUNSLR-LJQANCHMSA-N 466.490 4.314 0 50 JIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239038388 DBWUIZGNBARRLJ-AEYPMNEYSA-N 481.596 4.223 0 50 JIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2c2nnc3ccccn23)c2ccccc21 263587710 KIJCPWIETCURKI-UNMCSNQZSA-N 488.592 4.021 0 50 JIAA CCNc1nc(NCC)n2nc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc2n1 629344 PXYLOYDSCNAEPO-UHFFFAOYSA-N 475.793 4.074 0 50 JIAA COc1ccc(CCN2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1OC 707124 GIPFRWHEHPBODT-FPWWFTSNSA-N 453.538 4.313 0 50 JIAA CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)c1 1024810 VCHCGFRLMVIMNE-OHTDUKGKSA-N 465.505 4.003 0 50 JIAA O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 1153216 LPJHBZHJDJTHKX-UHFFFAOYSA-N 454.552 4.008 0 50 JIAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O)c1ccc(F)cc1 1154034 DWGNZBXVSNHJLZ-UHFFFAOYSA-N 482.261 4.429 0 50 JIAA COc1cc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)ccc1OCCC(C)C 1820126 MCUGWZDBTAEKIF-DEDYPNTBSA-N 455.967 4.453 0 50 JIAA COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 2261503 GHOZDYWCKGQGKZ-UHFFFAOYSA-N 488.569 4.392 0 50 JIAA Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 2860536 MNHTWJAHRRZMEO-MRXNPFEDSA-N 492.630 4.469 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl 8831530 TUYIKZZZKAOWFF-UHFFFAOYSA-N 472.983 4.340 0 50 JIAA CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccc(Cl)cc1 9072301 LCIJMINBSMFTGY-UHFFFAOYSA-N 482.997 4.147 0 50 JIAA COc1ccc(C(=O)Nc2ccc(N3CCC(NCCc4cn5ccsc5n4)CC3)cc2)cc1 11784530 MGEWDCBDDOYMNV-UHFFFAOYSA-N 475.618 4.458 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2cccc(OC)c2)c2c(c1)ncn2Cc1ccc(F)cc1 11791058 JMZMPAMDTAXRFT-QGZVFWFLSA-N 490.535 4.308 0 50 JIAA O=C([C@@H]1CC12CCN(Cc1cccn1-c1ncccn1)CC2)N1CC=C(c2ccccc2)CC1 11996372 BYNJACOYSOMDDQ-VWLOTQADSA-N 453.590 4.185 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 12030435 GRECQRAZUSAAPF-ASSNKEHSSA-N 489.519 4.060 0 50 JIAA CC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1cccc(OCc3ccccc3)c1)CC2 12037310 VGNLUJPSNNWQMO-RUZDIDTESA-N 461.610 4.139 0 50 JIAA CCOC(=O)N1CCN(c2nc3cc4c(cc3cc2CN[C@H]2CCOC(C)(C)C2)CCC4)CC1 12048249 CXBDNDIPSHMYON-QHCPKHFHSA-N 466.626 4.049 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc21 14543069 OLTBTSMSHFVYIS-SFHVURJKSA-N 496.608 4.002 0 50 JIAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(CC[C@@H](C)c3ccc(C)o3)CC2)C1=O 14751595 RBCZZPOBILFBFR-HXUWFJFHSA-N 453.583 4.027 0 50 JIAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14957750 RVXHCOAHAKEESU-MHZLTWQESA-N 494.639 4.269 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N(C)[C@@H](C)c2nccs2)c2c(c1)nc(-c1ccccc1)n2C 14986177 NQBWFRWBGAHGBI-HNNXBMFYSA-N 483.619 4.292 0 50 JIAA Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C 214463354 CHSDJDLAKKAWCI-UHFFFAOYSA-N 468.565 4.161 0 50 JIAA in-vitro C[C@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O 226889101 WKGYIJPAKTYYHC-VGBGQPBUSA-N 468.347 4.036 0 50 JIAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]2[C@H]2C=Cc3cc(Br)ccc3N12 229844234 MUXVMEHGVBWLCR-XDNAFOTISA-N 459.384 4.048 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(O)cc4)c4sc(=O)[nH]c4S[C@@H]23)cc1 248116434 PPUFKTPRGYIQNU-MPHXHSQOSA-N 490.606 4.128 0 50 JIAA O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cc(Cl)c(Br)cc1F 1475482677 LAUOIXMOFLCRTA-KRWDZBQOSA-N 458.736 4.407 0 50 JIAA O=C(Cc1csc(-c2ccccn2)n1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775968464 HZTFJCDHSQTSFG-OAQYLSRUSA-N 468.582 4.304 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)cc1 674377 WVRUXRFWGKUFHE-UHFFFAOYSA-N 491.363 4.276 0 50 JIAA Cc1cc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Br 1142640 KVGXFEQIJRBRIF-UHFFFAOYSA-N 466.184 4.469 0 50 JIAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 1187872 XDJFIKWBKYTBRW-QGZVFWFLSA-N 458.798 4.231 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c(OC)c1 2873624 VRVJULBMUYSADR-UHFFFAOYSA-N 494.616 4.027 0 50 JIAA COc1ccc(OC)c(NC(=O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 9972198 JKWHVIMTERTXEH-UHFFFAOYSA-N 460.574 4.290 0 50 JIAA COc1cccc(C[C@]2(CCC(=O)NCc3cc(C(F)(F)F)ccc3F)CCC(=O)N2)c1 11968638 MQVGADIGRWEUCN-QFIPXVFZSA-N 452.448 4.141 0 50 JIAA Cc1ccc2[nH]c(C(=O)NCc3nc(-c4ccccc4NC(=O)[C@@H]4CCCO4)oc3C)cc2c1 11980212 RDCPZZRJXZLFHR-QHCPKHFHSA-N 458.518 4.487 0 50 JIAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccccn3)CC2)c1 12247397 FFGGDHGBDXSUNS-HSZRJFAPSA-N 465.623 4.322 0 50 JIAA CCn1c(SCc2nc(-c3ccc(OC)cc3)oc2C)nc(=O)c2c(C(=O)OC)cc(C)nc21 12413730 PYDNLPFEYRJPEA-UHFFFAOYSA-N 480.546 4.171 0 50 JIAA C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCC2)cc1 12417734 PGHQHCGCYQAWKR-KDURUIRLSA-N 469.607 4.127 0 50 JIAA Cn1c(C2CCC2)nc2cc(C(=O)NCc3nc4c(s3)CCCC4)cc(NC(=O)[C@H]3CCCO3)c21 15069075 VEFMMWHICBTPEY-HXUWFJFHSA-N 493.633 4.224 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2CCc2ccccc2)cc1 16382912 HPDDJOKWQAZPMO-XMMPIXPASA-N 491.588 4.404 0 50 JIAA COc1cccc(CCNC(=O)c2ccc(-c3ccc(SC)cc3)nc2N2CCC(O)CC2)c1 20601312 BDLVXTNKAHSYPY-UHFFFAOYSA-N 477.630 4.413 0 50 JIAA O=C(/C=C/c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Br)cc1 105243096 HRBCCIQFPIHCMN-QDPSNHGSSA-N 463.331 4.413 0 50 JIAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1 245235792 NMJGHYGTJFWWDM-KJOQGJGQSA-N 453.535 4.042 0 50 JIAA O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 913660923 QBXXNCZSZKBFSM-NRFANRHFSA-N 455.562 4.152 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCc3ccn(-c4cccc(F)c4)n3)cc2)cc1 1875256006 JNKMSXJJUMGOBX-UHFFFAOYSA-N 494.548 4.374 0 50 JIAA NC(=O)Cc1ccc(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)cc1 2325825532 UCGDLADOLACMHG-QHCPKHFHSA-N 455.341 4.476 0 50 JIAA O=C(CN1CCCCC1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1nc2ccccc2[nH]1 755011 LIVQCRLVWMQJAD-OAQYLSRUSA-N 466.383 4.489 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC 835662 NZQFVOUVKWIWJV-UHFFFAOYSA-N 497.013 4.010 0 50 JIAA COc1cc(Cl)cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1OC 1169094 IXFZMZLSYOTQQQ-FQEVSTJZSA-N 458.927 4.375 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 2815490 BFOXETVQTSRQJE-UHFFFAOYSA-N 479.426 4.257 0 50 JIAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 2905364 LSXABRJKGGWCEY-FVNWOWOISA-N 472.781 4.197 0 50 JIAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1 4195784 FXCQPEUOMIQMLL-UHFFFAOYSA-N 451.573 4.479 0 50 JIAA aggregator CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 9096129 GBWIQYBJHPNOGF-YKUCYRFJSA-N 471.896 4.178 0 50 JIAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 11911173 YTIVDVSMAZNANJ-PPHZAIPVSA-N 466.528 4.310 0 50 JIAA CN(Cc1cccc(OC2CCN(C(=O)Cn3cccn3)CC2)c1)Cc1cccc2ncccc12 12190694 CREZHNIQSCTLJJ-UHFFFAOYSA-N 469.589 4.133 0 50 JIAA O=C(Nc1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1)c1ccccc1F 12219277 GAUYNXRADDFOQH-UHFFFAOYSA-N 470.552 4.417 0 50 JIAA Cc1ccnn1CCC(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12245988 JBUOJGIHZJQNCB-UHFFFAOYSA-N 468.483 4.472 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](NCc1ccc(OC(F)(F)F)cc1)CC2 14535267 XCKWEZQZDJMKJS-LJQANCHMSA-N 472.511 4.238 0 50 JIAA C[C@@H](CNC(=O)Cc1ccc(N2CCNC2=O)cc1)Oc1cccc(CN(C)Cc2ccsc2)c1 14884203 AWYLGYIBRYBEFL-FQEVSTJZSA-N 492.645 4.036 0 50 JIAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c1=O 14990653 FQGADLBABFZTSZ-UHFFFAOYSA-N 475.633 4.129 0 50 JIAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3CCC[C@@H](C)C3)c2)c1 15068453 LCQABEAPEONGRY-OAQYLSRUSA-N 487.600 4.016 0 50 JIAA COC(=O)c1ccc(N2C(=O)C[C@H](N(Cc3ccccc3)C(=S)Nc3ccc(F)cc3)C2=O)cc1 15660023 AEBTWGVYMIIKOR-QFIPXVFZSA-N 491.544 4.143 0 50 JIAA CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)O 22203713 JYKMRSSYFCPHHS-KRWDZBQOSA-N 467.309 4.348 0 50 JIAA O=C(c1ccc(F)cc1Cl)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777539 SQLCPCORXPAORL-UHFFFAOYSA-N 452.877 4.265 0 50 JIAA Cc1ccsc1CN1CCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)CC1 200568692 QEWXCGCHESOWOF-UHFFFAOYSA-N 463.578 4.357 0 50 JIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1CC(C)C 263585028 DIJVRBNNLABWIR-LEWJYISDSA-N 458.672 4.485 0 50 JIAA biogenic O=C(Nc1nnc([C@@H]2CCCO2)s1)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1 952963321 PAXKTZAODUNMMJ-INIZCTEOSA-N 458.906 4.411 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCCn3cccn3)ccc2c1 1857526238 FZIBKYXVCVEXIN-UHFFFAOYSA-N 471.513 4.469 0 50 JIAA C[C@@H]1CN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)C[C@@H](C)O1 711647 ROMOCONNSDWGGI-HZPDHXFCSA-N 483.366 4.137 0 50 JIAA COc1cccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2cccs2)c1 1077218 YNRPZGDCJRBHGO-HXUWFJFHSA-N 455.561 4.120 0 50 JIAA O=C(C[C@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1 1111331 PCSWGHFRHBXRQR-FQEVSTJZSA-N 477.904 4.435 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1122207 INSYJNUHLITRSP-UHFFFAOYSA-N 478.929 4.330 0 50 JIAA Cc1c(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c3ccccc3n2)cnn1C 2808216 VKTDROBLPLXZJS-UHFFFAOYSA-N 477.571 4.209 0 50 JIAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 2853262 BPKPPFILVWHJFK-UHFFFAOYSA-N 475.792 4.197 0 50 JIAA CCOc1cc(Br)c(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC 2895350 YKFKORKUAOVTPB-SXGWCWSVSA-N 463.353 4.127 0 50 JIAA Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 2988692 XXTWWZOQSYCDCI-UHFFFAOYSA-N 479.023 4.486 0 50 JIAA COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 4142104 ZHTZWVMZNGEMCV-PXDATVDWSA-N 452.551 4.209 0 50 JIAA O=C(c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1)N1CCSCC1 12206251 AJHHUEAADQIJLK-UHFFFAOYSA-N 454.567 4.245 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)CC(C)C)c1 12211891 IRCUEVGCNRMAAL-HSZRJFAPSA-N 457.640 4.428 0 50 JIAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NC3CCSCC3)cnc2n1C 14540603 HFJWOVPCIONBPX-UHFFFAOYSA-N 452.580 4.239 0 50 JIAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14745259 KOULCDKKHAHZDE-UHFFFAOYSA-N 499.611 4.359 0 50 JIAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccc(O)c2)CN1Cc1cccc(Cl)c1 32511775 KCYAUNFKFVJLHO-OZXSUGGESA-N 481.999 4.276 0 50 JIAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 101064901 WMLHRXIGEUEXOP-VOBQZIQPSA-N 484.346 4.414 0 50 JIAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccccc3)C2)cc1 170618258 CTGQSDGPGHMWIH-JOCHJYFZSA-N 490.006 4.252 0 50 JIAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(NC(C)=O)cc3)[C@H]2C1=O 245312509 VFKHRZXLQGMXTJ-DSNGMDLFSA-N 471.513 4.095 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)CCC(=O)N2)cc1 299790042 AGSVZLFFEBUZNE-XTCKYKGNSA-N 477.674 4.238 0 50 JIAA O=C(Nc1nnc(SCc2cccs2)s1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 303009535 MJJUFBJGAMETQF-JTQLQIEISA-N 452.533 4.162 0 50 JIAA COc1ccc([C@H](CC(=O)N[C@H](c2ccccc2)c2nccn2C)c2cc3c(cc2O)OCO3)cc1 824654898 RHSSMZXBPUYEFP-KDYSTLNUSA-N 485.540 4.291 0 50 JIAA biogenic C[C@@H](Nc1ncc(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)cc1Cl)c1cccnc1 1875252718 ALCDWYBHVTWNDA-MRXNPFEDSA-N 469.998 4.353 0 50 JIAA O=C(NCc1cc2c(cn1)OCO2)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302603 YDYJJCZQKFIWFL-QHCPKHFHSA-N 477.392 4.315 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 777970 OJWQPRAMUNPWRX-MRXNPFEDSA-N 459.786 4.058 0 50 JIAA O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 1078459 QMRHASFHYDBDDY-HXUWFJFHSA-N 468.550 4.444 0 50 JIAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCc3ccc4c(c3)OCO4)ccc12 1129711 NEUIFVCFSGSRFN-UHFFFAOYSA-N 457.482 4.116 0 50 JIAA COc1cc(CN2CCc3nnc([C@H](CC(C)C)NC(C)=O)n3CC2)ccc1OCc1ccccc1 11782505 GCXVDLZKQOWYIE-DEOSSOPVSA-N 491.636 4.147 0 50 JIAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)CCO3)CC1 11788599 PLKOUAITWSFMCK-UHFFFAOYSA-N 465.544 4.238 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)C1(c3ccccc3)CC1)CC2 11814958 IMZKDQWVQYZLHJ-FTJBHMTQSA-N 481.596 4.173 0 50 JIAA COc1ccc(CCNC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)cc1OC 12845657 YKRBKHVURJLQMD-KXBFYZLASA-N 464.444 4.126 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1nc(-c3ccccc3)cs1)CC2 14533537 QNEYSMTUJNRBGM-NRFANRHFSA-N 471.630 4.463 0 50 JIAA CO[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1)c1ccccc1 14888366 GWEWRTYQNUEZPH-VSGBNLITSA-N 474.649 4.398 0 50 JIAA CC(C)n1cc(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)c(C(=O)NC(C)(C)C)c1 14888934 PVGVAJMFYSXWDU-UHFFFAOYSA-N 452.580 4.011 0 50 JIAA CCn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc2c1=O 19810284 KAPZTXDTNIEJCL-UHFFFAOYSA-N 498.652 4.442 0 50 JIAA CCn1cc(CN2CCN(C(=O)c3cc4c(C(F)(F)F)nn(-c5ccccc5)c4s3)CC2)cn1 20615892 VFVINRADYRRIPB-UHFFFAOYSA-N 488.539 4.280 0 50 JIAA O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1 22146000 LWCQFVHTSFGRDF-PDGQHHTCSA-N 488.297 4.339 0 50 JIAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2 101699879 MMRBVDACPVYJFO-AVYPCKFXSA-N 453.391 4.494 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239415375 UGFHVYFTQTZOJQ-RXOWOHSCSA-N 470.525 4.063 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](/C=C/c4ccccc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1 245392015 ZMQQRZMQHIJBJC-KIBMFYGYSA-N 492.578 4.074 0 50 JIAA O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 247942030 QAXIKXPTPBMDTE-RCXJIHSJSA-N 496.051 4.262 0 50 JIAA COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)c(OC)c1OC 253409738 MIFJQZQYQZGUOJ-QFIPXVFZSA-N 475.545 4.448 0 50 JIAA biogenic O=C(NC[C@@H](c1ccc(F)cc1)N1CCCC1)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 299789319 ZZMPIVMRXZZMTG-VWLOTQADSA-N 487.535 4.424 0 50 JIAA Cc1nn(-c2ccccc2)c2ncc(C(=O)N[C@H]3CC4(CCN(C)CC4)Oc4ccccc43)cc12 915067898 YJIJOVOJQFRDLW-DEOSSOPVSA-N 467.573 4.447 0 50 JIAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)/C=C/c3ccccc3)C[C@H]2N1 1875239863 KBOAVMCVFSVEHA-BDPQSKBNSA-N 454.526 4.255 0 50 JIAA O=C(c1ccc[nH]1)N1C[C@@]23CCC[C@@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360934 NSMCNEYEWABEPF-SVBPBHIXSA-N 450.546 4.153 0 50 JIAA CCN(CC)CCn1cc([C@@H]2CCCCN2C(=O)c2ccc(Oc3cccc(F)c3)cn2)nn1 2325824915 VJMLFPBDIMIRDL-DEOSSOPVSA-N 466.561 4.314 0 50 JIAA O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccc(F)cc1 1007657 KCQAAPJNLFFLOX-NVNXTCNLSA-N 455.248 4.372 0 50 JIAA COc1ccc(N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 1068641 BICAGLAVOZEMTF-NRFANRHFSA-N 451.429 4.344 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1147312 FPEJCTIOVUVOSS-UHFFFAOYSA-N 488.537 4.076 0 50 JIAA O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 1177198 XTIAYBHFKIOSKS-OAQYLSRUSA-N 492.325 4.083 0 50 JIAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 1209269 HUKLLQJIOMGQDV-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 1220815 APZIDDAWHRLVJB-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 8398759 JUUMWLVNGDSKAG-DEMUKDTRSA-N 485.392 4.380 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 8682856 CQHXQMZUAGCYEZ-UHFFFAOYSA-N 471.044 4.265 0 50 JIAA CC[C@@]1(C2CCN(Cc3ccc4ncccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11787110 ZLYQREOAYPVLBQ-SANMLTNESA-N 477.634 4.155 0 50 JIAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(Cl)c2)CC3)o1 12282301 JZHFGXMFENIHGG-OAQYLSRUSA-N 486.016 4.246 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@H](CNC(C)=O)C2)cc1F 12453368 ACDCAWIJMBCQPC-HXUWFJFHSA-N 450.558 4.344 0 50 JIAA O=C1CN(Cc2c[nH]nc2-c2ccc(F)cc2)C[C@H](OCc2ccccc2)CN1Cc1cccnc1 14533919 XGWNSXQDJGTQJI-SANMLTNESA-N 485.563 4.041 0 50 JIAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1nc(-c3ccccc3)cs1)CC2 14535927 DVJGTJWOONHLHZ-UHFFFAOYSA-N 460.603 4.281 0 50 JIAA CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@@H](N(C)Cc1nc3ccccc3s1)CC2 14741454 LIKOQDCUBJADEC-IBGZPJMESA-N 459.619 4.084 0 50 JIAA CCOC(=O)[C@@H]1CCCCN1Cc1ccc2c(NC(=O)Cc3ccccc3)c(C(=O)OC)sc2n1 14881440 ZIDCUIXENIGQJW-FQEVSTJZSA-N 495.601 4.182 0 50 JIAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cc(C)cc(C)c2)CC3)o1 14968539 SWVLAUCBJQRZMU-QHCPKHFHSA-N 479.625 4.210 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cccc(F)c3)C2)cc1 15008303 XRLSNBBKYAICGA-RPWUZVMVSA-N 451.567 4.281 0 50 JIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1ccccc1)C3 15008627 SDECCCZHPQSZLV-OAQYLSRUSA-N 459.615 4.399 0 50 JIAA Cc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758848 CWHRYNCFYGMKRX-QHCPKHFHSA-N 480.515 4.232 0 50 JIAA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(O)cc3)[C@H]2C1=O 239296797 DJCFEGKCLWXEAB-YPAWHYETSA-N 450.878 4.105 0 50 JIAA C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 584641429 RNOAOAWBMHREKO-JOCHJYFZSA-N 471.561 4.223 0 50 JIAA in-vitro Clc1cccnc1Sc1nc(Sc2ncccc2Cl)nc(N2CCOCC2)n1 1875391190 QHPAMCOCSQFQIL-UHFFFAOYSA-N 453.380 4.107 0 50 JIAA CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OC 702618 KXXCIHLICUUURY-QHCPKHFHSA-N 466.559 4.488 0 50 JIAA COc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCC3)n2)cc1 754078 KRRIOBUWVVLOJL-UHFFFAOYSA-N 451.371 4.486 0 50 JIAA biogenic O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 797240 BYGPSYVWAUPMKX-UHFFFAOYSA-N 472.950 4.406 0 50 JIAA CCOC(=O)C1=NN(c2cccc(OC)c2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2415524 PROQDVYZGFBQNH-HSZRJFAPSA-N 485.587 4.394 0 50 JIAA CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 2852430 NAXIDETYGASXQZ-UHFFFAOYSA-N 452.576 4.349 0 50 JIAA CCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 2857287 WAPWOATZBSCSID-UHFFFAOYSA-N 492.374 4.463 0 50 JIAA COc1ccc(OC)c([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)c1 8432398 QOENYIUDIWSFAE-SFHVURJKSA-N 461.312 4.009 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(N(C)C)cc1)C2 11881354 NKNLJKYIGVFISV-UHFFFAOYSA-N 474.630 4.306 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11998787 GFGYRXVYZQUZHW-WNCULLNHSA-N 469.626 4.007 0 50 JIAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2CCC[C@H](C)C2)c1 12041547 HWWNWXMENFBPOZ-NRFANRHFSA-N 491.632 4.398 0 50 JIAA O=C1NC(=O)[C@](CCc2ccncc2)(CCc2ccccn2)C(=O)N1c1ccc(Br)cc1 13153351 YFUWEWIQAHRWQA-DEOSSOPVSA-N 493.361 4.074 0 50 JIAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)c(C)n1 13959993 NWKFQRREBPWWCN-IBGZPJMESA-N 484.647 4.402 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cc4ccccc4o3)cnc21 14535740 RPTZSGORDQMTED-INIZCTEOSA-N 462.506 4.176 0 50 JIAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14731635 IKIDFWBJWWIPPV-UHFFFAOYSA-N 492.645 4.174 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1CCC(C)C 14755189 VVQYXQVFFBIERC-OAHLLOKOSA-N 456.543 4.286 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N(C)C[C@@H](O)c3ccccc3)c2C2CC2)nc1-c1cccs1 14963318 IJABQJLBAVOGFU-HXUWFJFHSA-N 459.575 4.382 0 50 JIAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2 14988850 PDBCWUGZQACBRH-OAQYLSRUSA-N 463.921 4.006 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C 14989835 FYYWXMJAKWWSKI-QEUIGEMPSA-N 473.617 4.450 0 50 JIAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 16447912 XNPLJKXBINMSTC-UHFFFAOYSA-N 484.662 4.466 0 50 JIAA CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)C[C@H](C)C(=O)O)[C@@H]2[C@@H]1O 43207363 NPBCMXATLRCCLF-IRRLEISYSA-N 450.660 4.331 0 50 JIAA in-vivo COC(=O)c1ccc(N2C(=O)C[C@@H](N(Cc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 95531883 NRHMZEMNSZHBPH-JOCHJYFZSA-N 473.554 4.004 0 50 JIAA COCC(=O)Nc1cc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)cc2nc(-c3ccccc3)n(C)c12 104515896 BOMITTVZFBJLER-NJDAHSKKSA-N 470.573 4.157 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4cccs4)c4sc(=O)[nH]c4S[C@@H]23)cc1 238937196 UCNBVVAYWYZUQQ-CPQKYZKSSA-N 480.636 4.484 0 50 JIAA Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]42)cc1Cl 239309431 HPMFRSLVILBDQY-YPSOJVFJSA-N 495.362 4.337 0 50 JIAA C[C@H]1[C@]23[C@H]4C=C[C@@H](C4)[C@]12[C@H]1C[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 257358494 UUGTYFYKKYADKN-PJCDMFHASA-N 466.624 4.150 0 50 JIAA Cn1ccnc1[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1ccccc1 263588347 SDHRGWSKXIOKIT-LADGPHEKSA-N 487.604 4.253 0 50 JIAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCC[C@H]([C@H]2C[C@@H](N)CCO2)C1 1775988834 LNHQCLROOMUEEJ-PNLZDCPESA-N 465.425 4.083 0 50 JIAA COc1ccc(CNc2ccccc2N2CCN(CCc3ccncc3)CC2)c(OC)c1OC 1875268836 FMMDFYJUINDGKA-UHFFFAOYSA-N 462.594 4.084 0 50 JIAA O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 1875333033 VZOPZQITHFKHNF-UHFFFAOYSA-N 490.019 4.379 0 50 JIAA CCN(CC)CCOc1ccc(C(=O)Nc2ccc(F)c(-c3cn(Cc4cc(C)on4)nn3)c2)cc1 1875334271 IKZCWMDSXRYPBM-UHFFFAOYSA-N 492.555 4.402 0 50 JIAA CCOC(=O)c1sc(N[C@H](NC(=O)CC)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 822182 VWLPQCOYCMZUFV-HNNXBMFYSA-N 459.779 4.044 0 50 JIAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 1092955 MFQWHQIUPWZUPN-UDXLVXBTSA-N 465.505 4.003 0 50 JIAA COc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)NCc2ccco2)cc1OC 6672917 UADOBQIZACTCOY-UNOMPAQXSA-N 485.334 4.147 0 50 JIAA COc1ccc(F)c(C[C@@]2(CCC(=O)N(C)Cc3ccc(C(F)(F)F)cc3)CCC(=O)N2)c1 11788889 BTPOARRIOCBAGF-QHCPKHFHSA-N 466.475 4.483 0 50 JIAA CCn1nc(C)c(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1C 11871863 PJENYTPNRDTIOA-MHZLTWQESA-N 498.071 4.329 0 50 JIAA CC[C@]1(C2CCN(Cc3c(C)[nH]c4ccccc34)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11978601 SAKLYEPWNNRDSV-MUUNZHRXSA-N 488.588 4.318 0 50 JIAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1cccnc1)C2 12028113 BLSVCNLMBQWHIC-NRFANRHFSA-N 489.519 4.325 0 50 JIAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC([C@@H](O)c2cccnc2)CC1 12152029 VHKVKEFMYDBGQS-AZGAKELHSA-N 463.603 4.051 0 50 JIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccc(Br)cc1 13564525 XYXFTTCWUASWPB-FXKZBUDASA-N 483.399 4.172 0 50 JIAA CN(C)CC[C@@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 14988513 KKCROWCHWLFNBN-IBGZPJMESA-N 462.573 4.292 0 50 JIAA O=C(Cc1ccsc1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 15001560 JRGJFCFRLOIGGC-RUZDIDTESA-N 491.657 4.372 0 50 JIAA C[C@H]1[C@]23[C@H]4C=C[C@@H](C4)[C@]12[C@H]1C[C@H]3[C@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 257358493 UUGTYFYKKYADKN-OLEZSKHKSA-N 466.624 4.150 0 50 JIAA COc1ccc2[nH]cc(C3CCN(C(=O)C(=O)Nc4ccc(Oc5cnccn5)cc4C)CC3)c2c1 1875255618 FDLCSMDSRLLXRK-UHFFFAOYSA-N 485.544 4.412 0 50 JIAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1ccc2c(c1)C(=O)CCC2 1875288394 ZVDBIUQNJPBGCC-QGZVFWFLSA-N 467.533 4.319 0 50 JIAA O=C1C[C@@H](Cc2ccc(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)cc2)C(=O)N1 1875328158 BOELHBXRPWBULO-QGZVFWFLSA-N 482.462 4.226 0 50 JIAA COC1(C(=O)N[C@@H]2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)CCCCCCC1 2325838947 DHOIZAFNZAWNTI-RBUKOAKNSA-N 451.405 4.346 0 50 JIAA C[C@@]1(c2cccc(C(=O)OCc3cc(-c4cccc(F)c4F)ccc3F)c2)NC(=O)NC1=O 2325862044 HKWNYMFCUILDPU-DEOSSOPVSA-N 454.404 4.183 0 50 JIAA CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 1092937 QRNZHCDBTOWXDC-AYQSDIEASA-N 479.532 4.428 0 50 JIAA Cc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3sc(C)c(C)c3c2=O)cc1C 1113153 OGRZXUGZMBMXGB-GOSISDBHSA-N 457.621 4.068 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1N 1115323 KZVUZTMQKAIKTP-UHFFFAOYSA-N 458.758 4.359 0 50 JIAA COC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@@H](C)C(=O)c1ccc(Cl)cc1 1122231 CDMNCMRAXNJVAA-FDOKIQAASA-N 451.700 4.413 0 50 JIAA O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)c3ccccc3)c1)C2=O 1136300 ABQMJEUSCZHQEY-UHFFFAOYSA-N 450.450 4.241 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 2079180 CMLHDSUYHGQOPQ-GOSISDBHSA-N 452.732 4.283 0 50 JIAA CCOC(=O)Cc1nnc(NC(=O)[C@H](CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)s1 2746381 GUAFVQQHNHWUMD-HNNXBMFYSA-N 499.622 4.027 0 50 JIAA COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)c2ccccc12 11869062 SXKAYVAOUWYUSP-OAQYLSRUSA-N 483.616 4.308 0 50 JIAA Cc1csc(CNC(=O)[C@@H]2CC(=O)c3sc(NC(=O)CCC4CCCCC4)nc3C2)n1 12035247 IPPPGYPUHREUFU-HNNXBMFYSA-N 460.625 4.269 0 50 JIAA C[C@H]1CN(c2ccccc2)CCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12040763 PDTIMKXQYIXIOC-SMSORMJASA-N 481.596 4.108 0 50 JIAA COc1ccccc1OC1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4ccoc4)cn3)cc2)CC1 12191015 SWWFFJUGACSYGZ-UHFFFAOYSA-N 486.528 4.410 0 50 JIAA CCCCc1nc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c[nH]1 12304693 CCSRYMWFQABPGB-XMMPIXPASA-N 450.587 4.112 0 50 JIAA O=C(NCCn1ccnc1)c1cc(NCC2CCCCC2)cc(S(=O)(=O)Nc2ccccc2)c1 14750698 QLSSXAPHVMYZTR-UHFFFAOYSA-N 481.622 4.106 0 50 JIAA CC[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239184805 QZMZBGTZXZXKEZ-WXDXSDFVSA-N 455.510 4.062 0 50 JIAA COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc(OC)c1OC 253413307 ULEAPSJDQIGCTL-HSZRJFAPSA-N 475.545 4.448 0 50 JIAA biogenic COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2c1OCO2 263586204 RGHPBJQFCYBSPW-INIZCTEOSA-N 452.846 4.455 0 50 JIAA biogenic C[C@H](CNC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1)c1ccncc1 1214218745 RXKSZQPTSXRAPS-SUYVIKNLSA-N 456.612 4.110 0 50 JIAA Cc1ccc2sc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)nc2c1 1772491509 XMHUPKDVVIWBFQ-UHFFFAOYSA-N 493.404 4.465 0 50 JIAA O=S(=O)(c1csc(-c2ccc(Cl)cc2)n1)N1CCOC[C@@H]1c1nnc(-c2ccccc2)o1 1875327882 OGIRSVIIPHQPOZ-QGZVFWFLSA-N 488.978 4.276 0 50 JIAA CO[C@@H]1C[C@@H](c2n[nH]c(C3CC3)n2)N(C(=O)c2cc3sc(=Nc4ccccc4)[nH]c3s2)C1 1875334526 SORSQJIDHTUQMS-CABCVRRESA-N 466.592 4.121 0 50 JIAA C[C@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(c2ccc(Cl)c(C(=O)NC3CC3)c2)C1=O 1875335100 SGWIVMKGDYIZFW-HXUWFJFHSA-N 451.832 4.223 0 50 JIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1 1064542 JYIYDBVXMBSUEC-UHFFFAOYSA-N 454.324 4.257 0 50 JIAA aggregator COc1cccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCCc2ccccc2)c1 11913099 JTYDHXGHOXDYBJ-HXUWFJFHSA-N 480.634 4.432 0 50 JIAA O=C(NCCc1ccc(Cl)cc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12218640 RTHTUCPSTWNGHU-UHFFFAOYSA-N 455.986 4.215 0 50 JIAA Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)s1 14732623 RUIWEMWHMNPMCL-UHFFFAOYSA-N 474.630 4.493 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CC(C)(C)O)cc12 14742930 XCXNQBOWPVOTRD-SFHVURJKSA-N 496.608 4.002 0 50 JIAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)Cc3cscn3)C2)n1 14995254 RPHWDCBNTWWHPL-SFHVURJKSA-N 484.647 4.296 0 50 JIAA O=C1N[C@](Cc2ccccc2)(C2CCN(Cc3ccccc3F)CC2)C(=O)N1CCc1ccccn1 20776273 LRJABVZTJIAULX-GDLZYMKVSA-N 486.591 4.209 0 50 JIAA O=C(Cc1ccsc1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 20918982 FYOFAJOHFWCHKA-UHFFFAOYSA-N 490.673 4.073 0 50 JIAA O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2c(F)cccc2C(=O)N1CCc1ccccn1 95552824 GRXUKFHZQDPFAI-NRFANRHFSA-N 473.426 4.175 0 50 JIAA COc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c(OC)c1 169753045 JQTBYZVDNHKHKN-UHFFFAOYSA-N 485.382 4.209 0 50 JIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)c1ccccc1 248260306 VXQBLUYFLVLSSJ-BSWAZLHLSA-N 479.374 4.316 0 50 JIAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 248339955 UGKUDNJFAPISPO-GSRZOBFVSA-N 470.356 4.041 0 50 JIAA COc1cccc(OC)c1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1cccs1 328597871 JFGGVEBLWGBNHU-SFHVURJKSA-N 485.587 4.128 0 50 JIAA COc1ccccc1[C@H](NC(=O)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12)c1ccccc1 1875256677 ODRRMNXDTCUNDQ-GEWUYGHSSA-N 458.583 4.492 0 50 JIAA CCn1c(COc2ccc(Cl)cc2)nnc1N1CCC(C(=O)NCc2ccccc2)CC1 1875334053 WGYIAXPBCRWFOX-UHFFFAOYSA-N 453.974 4.063 0 50 JIAA Brc1ccccc1Oc1cc(NCc2ccc(CN3CCNCC3)cc2)ncn1 1875342055 VQGRUEUTFXIVAB-UHFFFAOYSA-N 454.372 4.049 0 50 JIAA COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC 1141013 UYCZAXOXNODENM-UHFFFAOYSA-N 494.288 4.454 0 50 JIAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2861947 NNWKBDIZIHRYBF-HSZRJFAPSA-N 487.439 4.193 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 2868821 RYWRJEIJFKHGRI-UHFFFAOYSA-N 451.759 4.369 0 50 JIAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)/C=C/c1cc(F)cc(F)c1)C2 11791474 UTTRKBFFAISBMI-SNAWJCMRSA-N 467.541 4.187 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@@H]3CCCN(C(C)C)C3)c21 12152481 XFNJQCPEWBXRKR-FQEVSTJZSA-N 483.657 4.052 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)Cc3ccc(OC)cc3)cnc2n1C 14540707 VFGZCANJGMTATL-OAHLLOKOSA-N 462.506 4.257 0 50 JIAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2 14988848 PDBCWUGZQACBRH-NRFANRHFSA-N 463.921 4.006 0 50 JIAA COc1cccc(C[C@]2(CCC(=O)N3CCC(Oc4ccccc4Cl)CC3)CCC(=O)N2)c1 15067884 CBGDPJSEKSRMIZ-AREMUKBSSA-N 470.997 4.390 0 50 JIAA O=C(CCCc1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19837138 XRBYQARTMGBSAM-AREMUKBSSA-N 477.624 4.122 0 50 JIAA CCOC(=O)c1c(NC(=S)N2CCN(CCc3ccccc3)CC2)sc2c1CCCC2 20168460 VEUVGFMXJKVPEY-UHFFFAOYSA-N 457.665 4.361 0 50 JIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)Cc4ccccc4Br)C3)[nH]n2)cc1 169753901 PVQMBCZFURUXQS-GOSISDBHSA-N 469.383 4.176 0 50 JIAA COc1cccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1 245311336 NTSGWDVOSCHMQR-VZTVMPNDSA-N 482.511 4.397 0 50 JIAA COc1ccc([C@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2cc3c(cc2O)OCO3)cc1 824654036 DJBWMZRRZUISPE-YJBOKZPZSA-N 459.502 4.405 0 50 JIAA biogenic Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)c(OC[C@H]2CCCO2)c1 919832352 OCLRNPPCVATHKP-HXUWFJFHSA-N 471.513 4.210 0 50 JIAA COC(=O)[C@@](C)(NC(=O)[C@H](C)n1cc(-c2ccc(Cl)cc2F)nn1)c1ccc(Cl)cc1 1875340694 NGUTVWDGLSKIAK-QKVFXAPYSA-N 465.312 4.157 0 50 JIAA Cc1cc(C)n(-c2ccc(-c3nc([C@@H]4CC(=O)N(C)C4)n(-c4ccc5ccccc5c4)n3)nc2)n1 1875349461 YDEPSYQXWCCCNG-OAQYLSRUSA-N 463.545 4.231 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 1172556 NKFRSLQENZMQCY-MRXNPFEDSA-N 490.931 4.158 0 50 JIAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1441266 XIBZXEOFIUMDCJ-IZZNHLLZSA-N 475.541 4.372 0 50 JIAA CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc3c2=O)o1 2124331 LBNUFSCUZUOCIX-CYBMUJFWSA-N 471.462 4.048 0 50 JIAA biogenic COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 2817088 TWSHBRYCNVKSDE-UHFFFAOYSA-N 472.607 4.214 0 50 JIAA Cc1ccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 2932690 PKJGOIOSDKCXOR-UHFFFAOYSA-N 454.617 4.483 0 50 JIAA COC(=O)c1ccccc1NC(=O)CCCn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C 8611471 GOPFBHAIFMHHFE-UHFFFAOYSA-N 458.518 4.010 0 50 JIAA CN(Cc1ccc(F)cc1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12244931 UYTYMNYMVGWFRU-RUZDIDTESA-N 456.945 4.467 0 50 JIAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4cccc(Cl)c4)oc3C)c(=O)n(Cc3ccco3)c2n1 12446304 GLEDAEZVBWOCDE-UHFFFAOYSA-N 476.920 4.481 0 50 JIAA C[C@@H]1CCCCN1C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12452288 PYXINZRNUROPGE-HXUWFJFHSA-N 464.610 4.149 0 50 JIAA O=C(/C=C/c1cccs1)N1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 15063341 LJVUMWFSWGRVKN-BWSGXRDBSA-N 451.636 4.125 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NCc1ccc(F)cc1F)CC3 20997821 AOINDBCKEYDOHZ-GOSISDBHSA-N 452.530 4.021 0 50 JIAA Cc1cc(=O)oc2cc(NC(=O)c3ccn([C@@H](C)C(=O)Nc4ccc5c(C)cc(=O)oc5c4)n3)ccc12 49967675 JAJAXWAPMVWHQG-INIZCTEOSA-N 498.495 4.165 0 50 JIAA NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)CC1 229365737 PLGVWUAVUSDMOK-WJWMKXMFSA-N 468.648 4.130 0 50 JIAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(c2ccnc3cc(Cl)ccc23)CCCN1 2100533973 NTRSZVHFIGFRFO-HXUWFJFHSA-N 464.997 4.285 0 50 JIAA CN1CCCc2cc(Cc3nc(-c4cc5cc(Br)ccc5[nH]c4=O)no3)ccc21 2325863611 PXEPDHSRRUKSKY-UHFFFAOYSA-N 451.324 4.314 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)=O)cc2)c2cc(C)cc(C)c2)cc1OC 840712 RHLFVUCPPGFGQD-UHFFFAOYSA-N 496.585 4.357 0 50 JIAA O=C(Cc1ccccc1)NC(=S)Nc1ccc(I)cc1C(F)(F)F 1066199 QMAHDVOBEDYRGM-UHFFFAOYSA-N 464.250 4.366 0 50 JIAA Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 1151783 XGGUKFICNCNGCJ-GOSISDBHSA-N 457.246 4.024 0 50 JIAA COc1ccc(-c2c(=O)n(OCc3ccc(C(C)(C)C)cc3)c3ccccc3[n+]2[O-])cc1OC 2315327 UIZTZDYVSUFXNY-UHFFFAOYSA-N 460.530 4.245 0 50 JIAA Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(Br)cc3Br)nc2n1 2768206 QQXUDAGWZLFMIC-UHFFFAOYSA-N 461.064 4.148 0 50 JIAA COc1ccc(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)cc1 2931460 HXGHOBRQNZKNEH-MHWRWJLKSA-N 466.300 4.406 0 50 JIAA CCOC(=O)CSc1nnc(CSc2nc(=O)c3c4c(sc3[nH]2)CCC4)n1-c1ccccc1 8670884 IBRXQBASBACWHY-UHFFFAOYSA-N 499.643 4.002 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CCn2ccc(C)n2)O3)c1 11782355 XBRLEBJWCLVMNG-IBGZPJMESA-N 455.942 4.039 0 50 JIAA CCOC(=O)c1ccc(CNC(=O)c2cc(NC(=O)CC)cc3nc(Cc4ccccc4)n(C)c23)o1 11785089 HLVHCTLXKHVHCL-UHFFFAOYSA-N 488.544 4.212 0 50 JIAA COc1ccc(CCNC(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)c(OC)c1 11882436 NLWJGNUOJNCHQF-MUUNZHRXSA-N 460.574 4.187 0 50 JIAA C[C@@H](Cc1ccccn1)NC1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 12036809 YQCNODIIHJWFNB-QFIPXVFZSA-N 454.618 4.470 0 50 JIAA Cc1ccc2nc(SCC(=O)NC[C@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)[nH]c2c1 12126486 LQLLMRPNOOIPGS-GOSISDBHSA-N 459.575 4.157 0 50 JIAA CS(=O)(=O)Nc1cc(CNCc2ccc(OC(F)(F)F)cc2)cc(C(=O)Nc2ccccc2)c1 12150811 OELZYGNAXASPPF-UHFFFAOYSA-N 493.507 4.499 0 50 JIAA Cc1ccc2[nH]c([C@H](C)NC(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCCC4)c3=O)nc2c1 12244067 AHUCFTBMRSUKHD-KRWDZBQOSA-N 475.593 4.312 0 50 JIAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14742730 HRIKHHAXUDBWCO-AVRDEDQJSA-N 494.592 4.020 0 50 JIAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2C 14748864 BUZAOMNFCZFQAT-IBGZPJMESA-N 488.554 4.393 0 50 JIAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccnc1 14991388 KIIGTFUEEFKDKK-PKTZIBPZSA-N 451.567 4.281 0 50 JIAA Cc1cc(C)n(Cc2cccc(C(=O)NC[C@@H]3Cc4c(F)ccc(-c5ccncc5)c4O3)c2)n1 14995877 SFJDOMOYJBDFHY-QFIPXVFZSA-N 456.521 4.483 0 50 JIAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NC2CCCCCC2)CC1 23359238 HQYRPVOYABIWAX-UHFFFAOYSA-N 453.602 4.458 0 50 JIAA COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 169759061 LYOYCWODSLIZOT-KRWDZBQOSA-N 454.284 4.038 0 50 JIAA CSc1ccc2cc(CN3CCC[C@@H](C(N)=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1 299792248 DKQYFHXIALCHGI-GOSISDBHSA-N 489.563 4.488 0 50 JIAA Cc1nc(-c2ccc(NC(=O)c3cccnc3N3CCN(Cc4cccc(Cl)c4)CC3)cc2)n[nH]1 496668875 FXGYEZPDSMOGOR-UHFFFAOYSA-N 487.995 4.403 0 50 JIAA CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288327 XCEGFIBDTBVFOT-NLFFAJNJSA-N 493.571 4.059 0 50 JIAA COc1ccc2c(c1)CN(C(=O)c1[nH]n(-c3ccc(C)cc3)c(=O)c1CCO)[C@H](C1CCCCC1)C2 1875343399 HOYSDRSXOAPHDZ-SANMLTNESA-N 489.616 4.165 0 50 JIAA Brc1cnn(Cc2nc(-c3ccc(Oc4cccnc4)cc3)n(C[C@@H]3CCCO3)n2)c1 1875349420 WOXFLJVIRNQOGE-FQEVSTJZSA-N 481.354 4.319 0 50 JIAA C[C@@H]1CCCc2nc(S(=O)(=O)Nc3cccnc3Nc3ccc(Br)cc3)cn21 2325825026 ABXFRUXXGJGMSS-CYBMUJFWSA-N 462.373 4.482 0 50 JIAA O=C(Nc1ccc(Br)cc1-c1nn[nH]n1)c1ccc2nc(C(F)(F)F)oc2c1 2325871386 JRRCLHTWTZCHDG-UHFFFAOYSA-N 453.178 4.042 0 50 JIAA CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(I)c1OC 661294 DAEWGOJOJBPXNK-WJDWOHSUSA-N 494.354 4.303 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2cncc(Br)c2)sc2c1CCCC2 977557 SWZFPPJTPNMSIS-UHFFFAOYSA-N 468.398 4.088 0 50 JIAA CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 1092936 QRNZHCDBTOWXDC-QUESLEJDSA-N 479.532 4.428 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1152647 IYSWHIQBDQOEOP-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 1171057 YPWJCYNGRHOUFT-UHFFFAOYSA-N 454.548 4.069 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2)cc1 1205870 OOXPWBGDQKBZPB-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 2851622 ZMHOOQNITAEUEF-HXUWFJFHSA-N 473.909 4.054 0 50 JIAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1 4762299 JNYIYQIHFWZOJH-HSZRJFAPSA-N 490.585 4.020 0 50 JIAA O=C(Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1ccccc1 8607541 BMJWWBOBYMWJGS-UHFFFAOYSA-N 459.527 4.244 0 50 JIAA COCC1CCN(C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@@H]4CCCO4)n(C)c23)CC1 11785175 JXIJDTMZRWBESC-QHCPKHFHSA-N 482.625 4.442 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(C(C)C)on3)CC2)[C@H]1OCc1ccccn1 11786688 SPXGKXVHVUFSMC-FTJBHMTQSA-N 488.588 4.143 0 50 JIAA COc1ccc(OC)c(CNC(=O)CC[C@]2(Cc3ccc(OC)c4ccccc34)CCC(=O)N2)c1 12042115 FJYNCQHNOPNWSZ-MUUNZHRXSA-N 476.573 4.154 0 50 JIAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)cc(-n3cnnn3)c2)CC1 12149496 BUYHLENYLXZFFV-UHFFFAOYSA-N 474.590 4.060 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)CCc1nc3ccccc3s1)C2 12243486 UVODQVIURLUGIK-UHFFFAOYSA-N 460.559 4.040 0 50 JIAA C[C@H]1CN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)C[C@@H](C)O1 13940528 ROMOCONNSDWGGI-IYBDPMFKSA-N 483.366 4.137 0 50 JIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3cccc4nccnc34)CC2)n(C)n1 14991756 ZOEDFVOHVYFELP-SANMLTNESA-N 482.632 4.267 0 50 JIAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2CCc2c(C)[nH]c3c(F)cc(F)cc23)cc1 14996439 UACJWGGSNHJKDL-FQEVSTJZSA-N 469.532 4.255 0 50 JIAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(OC)cc5)oc4C)CC3)c2c1 20177568 HZXIGRQAFDAIDO-UHFFFAOYSA-N 489.572 4.482 0 50 JIAA COc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 170612439 HCHMJFIKRKOLBT-NRFANRHFSA-N 455.561 4.120 0 50 JIAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 253400687 FCOBQXLHJFKZHK-REWPJTCUSA-N 479.939 4.258 0 50 JIAA biogenic COc1cccc(CN2C(=O)C(c3cccs3)=NC23CCN(C(=O)OC(C)(C)C)CC3)c1 263618533 UFODVMAVNASADQ-UHFFFAOYSA-N 455.580 4.315 0 50 JIAA C[C@@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(CCC(F)(F)F)c2)c1 1264538561 YJVCHDDQNXRPMS-CQSZACIVSA-N 455.456 4.040 0 50 JIAA O=C1CCc2c1cccc2C(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857703412 LGMKCVLBLJLANZ-OAQYLSRUSA-N 460.574 4.054 0 50 JIAA O=C(N[C@@H](CN1CCCCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 1875344534 HIEALGUPIDBUEA-SANMLTNESA-N 489.641 4.395 0 50 JIAA O=C(OCc1nc2ccc(Cl)nc2[nH]1)c1nn(-c2cccc(Br)c2)c2c1CCC2 2325870636 IECRDZWHBWTNNJ-UHFFFAOYSA-N 472.730 4.405 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1 671758 UGCDZOVTMUIBRO-UHFFFAOYSA-N 487.390 4.002 0 50 JIAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)c1ccc(Br)cc1 990644 FOXOIAJHABMGCI-UHFFFAOYSA-N 482.261 4.429 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 1122232 MHVWNDOKGYBGRQ-UHFFFAOYSA-N 466.559 4.260 0 50 JIAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1 8829856 SINRHXNHUKLBPA-UHFFFAOYSA-N 450.601 4.203 0 50 JIAA Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(Br)c1 9684484 DZTYATPKBGPXHT-UHFFFAOYSA-N 454.390 4.129 0 50 JIAA Cc1ccn(CCC(=O)N2CCOc3c(cc(-c4cccnc4)cc3OC[C@@H]3CCCCO3)C2)n1 11786052 TUOWTDACMIDJDP-DEOSSOPVSA-N 476.577 4.013 0 50 JIAA CCN1C(=O)C[C@](CC(=O)N(C)Cc2cccc3ncccc23)(c2cccc(C(F)(F)F)c2)C1=O 12053803 GLYMDXYPLHQPHE-RUZDIDTESA-N 483.490 4.319 0 50 JIAA Cc1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641672 BIXCENKOYAHWPO-UHFFFAOYSA-N 492.482 4.163 0 50 JIAA O=C(NCCCc1ccccc1)c1nn(Cc2ccncc2)c2c1CN(Cc1ccccc1)CC2 14743582 BNLRCZQEYOICRF-UHFFFAOYSA-N 465.601 4.247 0 50 JIAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N(C)Cc2cc3ccccc3s2)c1=O 14959482 PVCXWHZVABGQDI-UHFFFAOYSA-N 473.598 4.328 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 245255085 FLEJDNAIIQAFEC-APSVEGKFSA-N 497.982 4.366 0 50 JIAA COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c2c(OC)c2ccccc2c1OC 252486268 HKMCCKFPXKMVNJ-TYKZQMRWSA-N 497.591 4.488 0 50 JIAA CCCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@H](C)CC 252540355 PEMBDPCYQVOASM-VEAPHASRSA-N 486.616 4.085 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc3c(c2)OCO3)cc1OC 263585863 NITPMFNFSKIJGG-HNNXBMFYSA-N 488.448 4.353 0 50 JIAA biogenic C[C@H](NC(=O)c1cccc(Cl)c1Cl)c1nc(-c2ccc(CN3CCOCC3)cc2)no1 904511192 FTELONZQSSNIAL-AWEZNQCLSA-N 461.349 4.367 0 50 JIAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCC[C@H]([C@H]2C[C@H](N)CCO2)C1 1775988831 LNHQCLROOMUEEJ-GSHUGGBRSA-N 465.425 4.083 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3c[nH]c4ccccc34)CCN(Cc3ccccc3)CC2)o1 1848442806 JWROZPRLWHGONI-UHFFFAOYSA-N 499.611 4.418 0 50 JIAA CCc1nnc(N(C)Cc2ccc(OC(F)F)c(OC)c2)n1Cc1cccc(Cn2cccn2)c1 1875333261 LHKPKMMIARSYSY-UHFFFAOYSA-N 482.535 4.380 0 50 JIAA O=C(NC[C@H]1CCN(C(=O)[C@@H](O)Cc2ccccc2)CCC1(F)F)c1cccc(Cl)c1Cl 1875347033 PEDXFWNPBSQFHL-APWZRJJASA-N 485.358 4.201 0 50 JIAA O=C(N[C@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1)c1ccc(N2CCO[C@@]3(CCOC3)C2)nc1 1875360465 AQVQOYCLTCCBEI-GMAHTHKFSA-N 479.474 4.116 0 50 JIAA CC(=O)N(C)Cc1cccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820441 WHUNXJJLGVNKHP-UHFFFAOYSA-N 462.377 4.192 0 50 JIAA CSc1ccc(CN=c2ccc(C(=O)N3C[C@@H]4CN(c5ccccc5)C[C@@H]4C3)c[nH]2)cc1C 2325825416 PDDFHCOGHCBVEB-ZRZAMGCNSA-N 458.631 4.354 0 50 JIAA COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2C1=O 713374 ALPDRWCJMHDKCV-UHFFFAOYSA-N 471.513 4.134 0 50 JIAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1 1161620 XNWIURAAGXOWQV-UHFFFAOYSA-N 482.364 4.035 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)nc(C)n1 1773679 GPZMYSPDKJCLIJ-UHFFFAOYSA-N 474.970 4.345 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2314979 YHRHWFJFEGCXJM-SQWSFHKJSA-N 473.381 4.105 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Cl)n2CC)sc(C)c1C 2747970 WQIWAQYTVHFWJQ-UHFFFAOYSA-N 497.046 4.246 0 50 JIAA Cc1ccc(Cn2cc(-n3c(S)nnc3-c3nn(C)c(C(F)(F)F)c3Cl)cn2)cc1 2808576 AFLPTZOWMGNIRD-UHFFFAOYSA-N 453.881 4.182 0 50 JIAA COc1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2)NC(=O)c2ccccc2)cc1 2963398 FRXMWWIAPMETAS-JCMHNJIXSA-N 460.486 4.039 0 50 JIAA CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 3005008 CTCVMMQEPRWFAF-MRXNPFEDSA-N 460.324 4.017 0 50 JIAA COc1ccccc1OC1CCN(C2CCN(c3ccc(CC(=O)N4CCCC4)cc3)CC2)CC1 11787649 NLGLLAFEXZIWDZ-UHFFFAOYSA-N 477.649 4.372 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)c2occc2C)CC3)c1 11814622 YAHFGLOKNWZECZ-NRFANRHFSA-N 463.582 4.012 0 50 JIAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)s3)cc(-n3cnnn3)c2)cc1OC 11911482 HIYPDEHUZRTKKL-UHFFFAOYSA-N 463.563 4.031 0 50 JIAA CC[C@]1(C2CCN(Cc3cc(C)ccc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11978858 AGWXCGRKVVCHAO-HHHXNRCGSA-N 463.578 4.145 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NC1Cc2ccccc2C1)CC3 12245404 NRRBZYPSTBSINX-OAQYLSRUSA-N 456.615 4.100 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NC3CCCC3)cc12 14535607 KWMSUWVRFLSJFR-UHFFFAOYSA-N 480.565 4.014 0 50 JIAA C[C@H]1CCc2c(sc3ncn(CCn4cnc5sc6c(c5c4=O)CC[C@@H](C)C6)c(=O)c23)C1 16383745 SUSMDNMMGSRBPP-OKILXGFUSA-N 466.632 4.179 0 50 JIAA Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1 20427612 SVFNNSZFNPYGIF-UHFFFAOYSA-N 451.777 4.307 0 50 JIAA CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=O)c3ccc(F)cc3)C2=O)cc1 100578647 ZOQRZRYQDWZORU-QFIPXVFZSA-N 450.466 4.182 0 50 JIAA COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 248065286 DSZBPPORNJDOBD-UTKZUKDTSA-N 460.571 4.375 0 50 JIAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253500216 ZRZMJLCBJYFXJX-IHFIBMCWSA-N 472.578 4.440 0 50 JIAA biogenic O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 263586523 VGMMKDDXOGBKOM-SEXOINJZSA-N 469.541 4.154 0 50 JIAA biogenic COc1cccc(OC)c1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1cccs1 328597869 JFGGVEBLWGBNHU-GOSISDBHSA-N 485.587 4.128 0 50 JIAA C[C@@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162197 PJKUHYRTAURVEQ-MSIJBJRPSA-N 461.687 4.252 0 50 JIAA COc1ccc(CN2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1C(=O)O 1857702777 CKMFDJVKMSRMLO-QHCPKHFHSA-N 480.605 4.382 0 50 JIAA O=C(Nc1ccc(-c2n[nH]c(C3CCCCC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386893 CPOSXGVJOSHOBA-UHFFFAOYSA-N 493.633 4.002 0 50 JIAA C[C@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)[C@H](C)c2ccc(Cl)cc2Cl)CC1=O 2325820047 YMIFLBVWXYUBHR-IIAWOOMASA-N 469.390 4.110 0 50 JIAA Cc1cc(C)cc(-n2[nH]c(=NC(=O)C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)cc2C)c1 2325879162 KSUGGJABALEDKE-UHFFFAOYSA-N 482.544 4.441 0 50 JIAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Br)c1 676518 DWDFEFBQMRZZBH-UHFFFAOYSA-N 496.408 4.286 0 50 JIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)ccc1C 969266 HIPTUULZSMPKBZ-UHFFFAOYSA-N 466.559 4.497 0 50 JIAA CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 1134740 VTPCTBQVDPWRMC-UHFFFAOYSA-N 465.575 4.054 0 50 JIAA CCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccccc3Cl)C=C2C(=O)OC)cc1OC 1140614 AFNRUGRILBHBJZ-UHFFFAOYSA-N 471.937 4.461 0 50 JIAA Cn1c(SCC(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)nc2ccccc2c1=O 2802563 NMQYMRLXPYNJDR-UHFFFAOYSA-N 474.373 4.216 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1cc(Cl)c(Cl)cc1Cl 3612589 UEKWQFBBFPSNKZ-UHFFFAOYSA-N 471.815 4.055 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCC(C)CC2)c1=O 14963147 ZZMYWZRJNIMUJL-QFIPXVFZSA-N 479.621 4.182 0 50 JIAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cnn4cccnc34)CC2)c1 14975176 PKZZJZUQUURGQY-UHFFFAOYSA-N 461.591 4.106 0 50 JIAA COc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc(OC)c1O 15003027 PKTNIWSTKJBBNO-OAQYLSRUSA-N 498.649 4.413 0 50 JIAA O=C(c1ccc(N2CCC(NC[C@@H]3COc4ccccc4O3)CC2)cc1)N1CCc2ccccc2C1 15005051 NJTAWHRXJNKXNT-HHHXNRCGSA-N 483.612 4.284 0 50 JIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCN(c2ccccc2F)CC1)C3 15072459 ROQMNZNZDRMAOE-LJQANCHMSA-N 484.641 4.092 0 50 JIAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Cl)cc1 20602088 QAUBILGLMCQLJT-UHFFFAOYSA-N 463.987 4.007 0 50 JIAA CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 68248924 WENNXORDXYGDTP-UOUCMYEWSA-N 490.725 4.437 0 50 JIAA biogenic,in-vitro CC1=CC(C)(C)N2C(=O)/C(=C3\NC(=S)NC3=O)c3cc(OC(=O)c4cccc5ccccc45)cc1c32 100121356 DGIQGLKUOJOTAW-DQRAZIAOSA-N 495.560 4.317 0 50 JIAA CCOC(=O)C[C@@H]1CN(Cc2ccccc2)C[C@@H](CC(=O)OCC)N1[C@H](C)c1ccccc1 145197002 ASQZRWZUGVODSG-NQHRYMMQSA-N 452.595 4.209 0 50 JIAA CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@H]12 229901176 XFQARDXECZXIJC-NJYVYQBISA-N 478.520 4.120 0 50 JIAA Cc1oc(-c2ccccc2Cl)nc1Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O 263616612 JRSCUCRYQICEQJ-UHFFFAOYSA-N 464.884 4.460 0 50 JIAA COc1cccc(-n2c(SC)nnc2C2CCN(Cc3cc(OC)c4c(c3)OCO4)CC2)c1 299759592 NJWMHOXNXMRPQF-UHFFFAOYSA-N 468.579 4.115 0 50 JIAA CCOC(=O)[C@H](Cc1cc(Cl)sc1Cl)NC(=O)C1(c2ccc3c(c2)OCO3)CC1 2325853486 QTNDPGUNRJNMDA-ZDUSSCGKSA-N 456.347 4.106 0 50 JIAA COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c(C)cc1C 1072134 JMFQGDHUPZRRIM-UHFFFAOYSA-N 451.386 4.385 0 50 JIAA COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1 1143541 YUJCNMCIXIORDM-UHFFFAOYSA-N 453.520 4.045 0 50 JIAA Cc1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1C 2866980 YKKQHXDJHCECPY-UHFFFAOYSA-N 492.432 4.442 0 50 JIAA O=C1CN(C(=O)c2cc(C(c3ccccc3)c3ccccc3)no2)CCN1Cc1ccc(F)cc1 11881279 DEHBFAVTKIDOFF-UHFFFAOYSA-N 469.516 4.479 0 50 JIAA CCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)cc(C)n1Cc1cccs1 11881898 JATQWZLXJHAEEN-UHFFFAOYSA-N 456.011 4.445 0 50 JIAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NC[C@@H]3CCCN(c4ncccn4)C3)CC2)c1 12206295 UFJSCFKKLMVWNM-QHCPKHFHSA-N 476.669 4.470 0 50 JIAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 14748737 NHACRKXDNKCNBM-UHFFFAOYSA-N 470.573 4.089 0 50 JIAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 16212966 ZRDLRSRQXLUFEM-SFHVURJKSA-N 481.412 4.420 0 50 JIAA COc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1 19360033 KANRUBPJYIJRIR-RUZDIDTESA-N 491.538 4.013 0 50 JIAA CCCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239433259 XKXBJHKSGAGINR-ONLUIKCKSA-N 455.554 4.209 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255275269 WENNXORDXYGDTP-MWEFBXKJSA-N 490.725 4.437 0 50 JIAA CC(C)C1CCC(c2nc(-c3cc(C4(C)CC4)n[nH]3)n(-c3ccccc3S(N)(=O)=O)n2)CC1 1875348993 JPGZYICDNIBEOO-UHFFFAOYSA-N 468.627 4.286 0 50 JIAA O=S(=O)(Nc1ccc2ncsc2c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870888 TUWRLFVBRYTAMD-UHFFFAOYSA-N 460.718 4.360 0 50 JIAA O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 630766 LOOKSXQWHUIKFN-QYUWKZNYSA-N 462.505 4.056 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1cccc(Cl)c1Cl 1164659 PMGDGGMTIGMEIS-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2781814 LMWLDFDEHJBXHW-UHFFFAOYSA-N 490.517 4.054 0 50 JIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 2982207 FGQLSUDKTDQAQO-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCCCC1 8597946 JMNPERSIXAJHMQ-UHFFFAOYSA-N 478.545 4.445 0 50 JIAA COc1ccc(CN(C(=S)Nc2ccccc2)[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 8687273 IOPWFRBLZNMHGU-QFIPXVFZSA-N 463.534 4.365 0 50 JIAA COc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(OC)cc1Br 9030254 HEEDERXXSCGMTL-UHFFFAOYSA-N 454.386 4.110 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2ccc(Cl)cc2)c2c(c1)ncn2Cc1ccc(F)cc1 11784777 NLBLQIWQOKRVOY-UHFFFAOYSA-N 480.927 4.392 0 50 JIAA CC[C@H](C)n1cc(C(=O)NCC2(c3ccccc3)CCOCC2)c(=O)c(C(=O)N2CCCCCC2)c1 12217323 ITPJSIBPRRLWDC-QFIPXVFZSA-N 493.648 4.314 0 50 JIAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H](NCc1nc3ccccc3s1)CC2 14749239 XYEAAABRVYTRED-GOSISDBHSA-N 451.640 4.422 0 50 JIAA CC(C)OCCCN[C@@H]1CCc2c(sc3ncn(CCc4c[nH]c5ccccc45)c(=O)c23)C1 15007705 PPHLGFZEPNOKTF-LJQANCHMSA-N 464.635 4.444 0 50 JIAA CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccncc3)cnc21 21290036 NJAQIMZSDVLFQH-UHFFFAOYSA-N 450.930 4.050 0 50 JIAA COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 22478546 SRVHKPFNFXIUHX-CHHVJCJISA-N 483.174 4.444 0 50 JIAA CCOc1ccccc1CN1C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@H]1C(=O)OC 55568832 YDMQENTZPBAWEY-LPHOPBHVSA-N 484.902 4.303 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc6ncccc56)CC4)c3C2=O)cc1 64143368 RKXGFDCNTYSDMW-UHFFFAOYSA-N 492.579 4.362 0 50 JIAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2[C@@H]2CCCN21 245246833 PHNKIEJBFCVDLE-FQTNTNHHSA-N 490.774 4.386 0 50 JIAA Cn1cc(C(=O)N[C@@H]2CC[C@H]3CN(C(=O)c4cnc(Cl)c(Cl)c4)C[C@@H]32)c2ccccc21 1875383498 WTZQXPCVRVZWDX-IYJAJMOOSA-N 457.361 4.161 0 50 JIAA Cc1ccc(Oc2ncccc2-c2noc(-c3cc(N4CCOCC4)ncn3)n2)c(Br)c1 2325776673 JVILHCKGAFMLHZ-UHFFFAOYSA-N 495.337 4.288 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3n2)cc1 674140 OLCAWKNXMOQYGT-UHFFFAOYSA-N 492.889 4.357 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 857856 MBFZCQISPFREOK-UHFFFAOYSA-N 454.548 4.318 0 50 JIAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4c(C)nn(C)c4C)c3N2)cc1 884670 PEFBSPJBWGCVFB-PMACEKPBSA-N 460.504 4.474 0 50 JIAA COCc1nnc(SCC(=O)Nc2cc(OC)ccc2OC)n1-c1cccc2ccccc12 1123912 HDQHLDMSVAELFA-UHFFFAOYSA-N 464.547 4.315 0 50 JIAA COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 1515411 UECYPRFALGCDQY-UHFFFAOYSA-N 463.519 4.141 0 50 JIAA Cc1c(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)oc2cc(Br)ccc12 8612157 VPIMZDQQEPZDCD-KRWDZBQOSA-N 480.355 4.472 0 50 JIAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c12 11610974 CFLFLRWTPVPBID-UHFFFAOYSA-N 483.600 4.271 0 50 JIAA O=C([C@@H]1C[C@@H](n2cnnn2)CN1Cc1cccc(Oc2ccc(Cl)cc2)c1)N1CCCCCC1 12080275 RZTXSKGSZXNHRI-QPPBQGQZSA-N 481.000 4.337 0 50 JIAA Cc1ncc2c(c1CNC(=O)C1CCOCC1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)C2 12152452 HWWYPQDSENWEKS-UHFFFAOYSA-N 469.585 4.298 0 50 JIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCSCC3)cc12 14748733 JLTANLWRDFIRGY-YJBOKZPZSA-N 474.627 4.294 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2nc3ccccc3s2)c(CCc2ccccc2)n1CCN(C)C 15004991 MNFIJBGJQXCPTP-UHFFFAOYSA-N 474.630 4.043 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 15769089 QHCNGXCNQWSXSD-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc(Cl)cc1Cl 16248351 YOYVAJYJUSDTBT-UHFFFAOYSA-N 470.147 4.300 0 50 JIAA Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)n2)c1 20028697 MMOSKDMJQFDIJO-UHFFFAOYSA-N 459.377 4.493 0 50 JIAA CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)s2)c1C 20614826 VPZYWGVQTHBWQX-UHFFFAOYSA-N 468.442 4.469 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccnc1 244986135 JHNDDECNWMYHER-FUIGDMOMSA-N 496.013 4.163 0 50 JIAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3ccccn3)C[C@H]12 248021423 LWWHUNKVRHOMNR-JYFHCDHNSA-N 457.965 4.395 0 50 JIAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1ccc(Cl)cc1 299802243 KBNMJCKUWJRUBR-FTJBHMTQSA-N 469.073 4.062 0 50 JIAA O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cn2cc(Cl)cc(Cl)c2n1)c1cccnc1 2325862563 ZEBUKWSVCVJZBZ-FQEVSTJZSA-N 469.328 4.121 0 50 JIAA COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 983476 GQZAOYNTYWBYFB-UHFFFAOYSA-N 450.988 4.313 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 1127187 WDOPMIPILVTPPH-UHFFFAOYSA-N 466.559 4.390 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1 1160569 CSLKXXCHOUSCNR-UHFFFAOYSA-N 451.386 4.411 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 1193854 CEUPSXIAGBVXGY-UHFFFAOYSA-N 452.532 4.082 0 50 JIAA O=C(Nc1cccc(O)c1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(O)c4)cc3C2=O)cc1 1233558 NAFHXYUSVHTMFS-UHFFFAOYSA-N 493.475 4.403 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3ccc(C)n3)o2)sc2c1CC[C@@H](CC)C2 2805526 YRAVSGTYFPLPKM-CQSZACIVSA-N 489.623 4.107 0 50 JIAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1 8690065 GLMXMCCGBQKNOF-QGZVFWFLSA-N 460.814 4.427 0 50 JIAA O[C@@H](c1cccs1)C1CCN(Cc2nc(N3CCOCC3)c3ccc(Cl)cc3n2)CC1 11998725 WRAKNXQULGRTTI-JOCHJYFZSA-N 459.015 4.127 0 50 JIAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2cccc(Cn3cccn3)c2)Cc2ccccc2O1 12052520 KWPKCTFSAHZVBX-NDEPHWFRSA-N 482.584 4.306 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc4c(c3)CCO4)cnc2n1C 14747258 DITBCJOYENSQCS-UHFFFAOYSA-N 486.528 4.168 0 50 JIAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N(C)Cc4ccc5nccnc5c4)C3)nc(C)c2c1 14979898 UIXHZEIJHIFDSC-HXUWFJFHSA-N 470.577 4.155 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2cccs2)C1 14992612 GEIFQPONHIKRPE-KRWDZBQOSA-N 469.607 4.383 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(Cc1c(F)cccc1Cl)CC2 19882585 MNEYWFGCMOSBFS-UHFFFAOYSA-N 490.000 4.041 0 50 JIAA O=C(NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1)c1cc2ncccn2n1 20118037 WQXWLNUIFOPOLF-UHFFFAOYSA-N 467.573 4.218 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NCc4ccsc4)C3)c2C1=O 39447041 LNRRPDFPBIZVPF-RDJZCZTQSA-N 480.615 4.095 0 50 JIAA Cc1nc2ccc(N3C(=O)c4cccc(N5CCN([C@H]6CCSC6)CC5)c4C3=O)cc2s1 64045206 DCKDSTDJHWFUHI-KRWDZBQOSA-N 464.616 4.033 0 50 JIAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101468709 WVRWVIZFHMAWHG-YZVOILCLSA-N 453.391 4.494 0 50 JIAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N4CCC(O)(c5cccnc5)CC4)cc3)c2)c(C)c1 299760975 QAQSSSJKJIMUNV-UHFFFAOYSA-N 495.583 4.260 0 50 JIAA O=C(C[C@]12CCCC[C@@H]1C2(F)F)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288308 WLGUKPHRVLJTMK-IGCHPXFFSA-N 452.509 4.310 0 50 JIAA COc1cc(NC(=O)C(=O)Nc2cccc(-c3nccc(C)n3)c2)ccc1NC(=O)OC(C)(C)C 2325776760 VXHYEEAWYMBOSG-UHFFFAOYSA-N 477.521 4.385 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1Br 1122007 KKMLCOXYUNTFDP-UHFFFAOYSA-N 475.364 4.189 0 50 JIAA CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1ccc(OC)c(OCc2ccccc2)c1 1148327 BILXCAZBFFAHGL-UHFFFAOYSA-N 451.519 4.197 0 50 JIAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Br 1221190 ZFAGYUFCLGUEKF-YRSZXAOTSA-N 474.310 4.085 0 50 JIAA Cc1c(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cnn1C 2776073 DPZVKMNSMQQAJX-RDJZCZTQSA-N 452.868 4.169 0 50 JIAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 3053132 KSBWYGXESVLMGT-OAHLLOKOSA-N 450.750 4.247 0 50 JIAA C[C@H](Cc1ccccn1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 11913120 MCGNCFJXXUGPIL-QGZVFWFLSA-N 450.546 4.061 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11998789 GFGYRXVYZQUZHW-KCWPFWIISA-N 469.626 4.007 0 50 JIAA CC(=O)Nc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@H]2CCCO2)cc1 12190865 KKOKVUHSVNXJQR-XMMPIXPASA-N 460.578 4.389 0 50 JIAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)N(C)C34CC5CC(CC(C5)C3)C4)c2n1 13958940 JCMKLIMNVHUFIH-UHFFFAOYSA-N 472.515 4.498 0 50 JIAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14740662 SDJKINQKSQEVIZ-VCTRFXNDSA-N 475.677 4.293 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N(C)[C@H](C)c2nccs2)c2c(c1)nc(-c1ccccc1)n2C 14986179 NQBWFRWBGAHGBI-OAHLLOKOSA-N 483.619 4.292 0 50 JIAA CCCN(CC1CC1)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14997021 RQQXYOLTWGPGAN-UHFFFAOYSA-N 478.637 4.397 0 50 JIAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Br)o2)cc1 15767787 LICFTJHEDNLQJW-GHRIWEEISA-N 469.291 4.238 0 50 JIAA CC(=O)c1ccc(NS(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)cc1 16320116 NDXGBRIFKSJLJD-UHFFFAOYSA-N 478.998 4.480 0 50 JIAA O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19811742 CPOKZGLACSMMPT-UHFFFAOYSA-N 455.602 4.066 0 50 JIAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(Cc1cc3ccccc3o1)CC2 20255274 RHXJIBZDIZPNCO-UHFFFAOYSA-N 464.543 4.080 0 50 JIAA O=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 25693608 UNLFUNMHNNKFCF-UIOOFZCWSA-N 486.568 4.259 0 50 JIAA COCCCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccccc1 238901762 MNFCBXUHURINHU-UHFFFAOYSA-N 467.410 4.305 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12 241466166 NVFRQJXBFCSRFQ-BYXVQRNISA-N 496.560 4.393 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)CC(=O)N(Cc2ccncc2)C1=O 244633143 FXMDIYFAIGVRNE-MXUAVAHLSA-N 473.617 4.404 0 50 JIAA Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c(C)c1 1440756069 SZUZJCCDWKPRFW-UHFFFAOYSA-N 458.580 4.351 0 50 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4.221 0 50 JIAA CCOc1ccc(CCn2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1OCC 784701 ZGYVYDLYAISBOG-UHFFFAOYSA-N 497.551 4.233 0 50 JIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1OC 836933 SPKSBKZAIBJXAA-QGZVFWFLSA-N 476.813 4.425 0 50 JIAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCSCC4)c(Cl)c3N2)cc1OC 867123 MWAZCAQGTUFNDI-IUODEOHRSA-N 490.935 4.403 0 50 JIAA CCCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 1057521 QLKCNTKYDAXEHN-QHCPKHFHSA-N 453.336 4.457 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 1202417 JURRZXWXRCVSOG-UHFFFAOYSA-N 452.532 4.082 0 50 JIAA CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2233363 ZEPQSQVXISAAFS-HSZRJFAPSA-N 485.587 4.394 0 50 JIAA Cc1c(C(c2ccco2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4020820 CNBCPOBSQCVTLL-UHFFFAOYSA-N 454.530 4.055 0 50 JIAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2 11996288 NUMMHHGAEZROGR-FQEVSTJZSA-N 497.642 4.434 0 50 JIAA 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PVTXNSYSQLRQHK-VVFBEHOQSA-N 494.591 4.492 0 50 JIAA Cc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCc1c[nH]c2ccccc12 12217995 PPRBUYGCLCHASA-QHCPKHFHSA-N 483.616 4.204 0 50 JIAA CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 14748261 GDQQNOROPYQYCA-BJKOFHAPSA-N 493.648 4.186 0 50 JIAA COC(=O)c1cc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc(C(=O)OC)c1 16194644 CPWLVLSCANVQTJ-UHFFFAOYSA-N 472.291 4.436 0 50 JIAA CCOc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 22147951 HPVNHDMTIWIBHY-HXUWFJFHSA-N 452.576 4.201 0 50 JIAA CN1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)C[C@@H]1c1ccccc1 23374958 CRQRSVUCSIMAAD-OAQYLSRUSA-N 451.640 4.291 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)c1 39500567 ZSBKVMKMDDIVHE-RBBKRZOGSA-N 489.616 4.009 0 50 JIAA COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1 217792325 ICXZYTIWQXBMPN-INIZCTEOSA-N 488.448 4.107 0 50 JIAA biogenic O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(Br)cc1 239275040 BCQKLRMMBHVWQN-UCHKQQSZSA-N 478.342 4.268 0 50 JIAA CC(=O)O[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@H](C(C)=O)[C@]13C)[C@H](OC(C)=O)C[C@H]1C[C@H](OC(C)=O)CC[C@]12C 257348425 FMUPNCPXKLFJKC-QCLQMQQWSA-N 476.610 4.249 0 50 JIAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCC[C@@H]3COc4ccccc4O3)CC2)cc1 299797243 NDIFDDBHXDOMFS-AREMUKBSSA-N 487.600 4.493 0 50 JIAA CC(=O)Nc1c[nH]nc1[C@H]1CCCN(C(=O)NC[C@@H](c2ccccc2)N2CCc3sccc3C2)C1 1875350028 YGURVLJZAOQQLX-GMAHTHKFSA-N 492.649 4.118 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 647823 TUHHHOVEOWWUKW-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1 1058241 HBQUFCGXVHGEPD-UHFFFAOYSA-N 473.510 4.467 0 50 JIAA O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 1108516 CRJAYLATAKKCMA-UHFFFAOYSA-N 492.475 4.311 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccccc2OC)cc1 1132025 QBVNXAODWJKBIC-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA Cc1cccc(C)c1NC(=O)[C@H](c1ccc(Cl)cc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O 2461345 QSBBCBUPYGHNCK-DEOSSOPVSA-N 489.959 4.391 0 50 JIAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cc(C(F)(F)F)n(C)n1)CC[C@H](C(C)(C)C)C3 2778723 SUGHHMBMUNZYPP-NSHDSACASA-N 467.517 4.054 0 50 JIAA CCc1ccccc1N1C(=O)N(CC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O 8608408 CLQAULZUNKJGOA-UHFFFAOYSA-N 450.516 4.276 0 50 JIAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc2c(c1)OCCO2 8904597 FHHLXPSMBCPQDM-UHFFFAOYSA-N 457.895 4.083 0 50 JIAA CC[C@]1(C2CCN(C(=O)c3csc(-c4cccs4)n3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12207725 MMPKIUXTJSAHDO-XMMPIXPASA-N 495.630 4.020 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccccc3Cl)cnc21 14531119 DEDKABMIRZCVGA-OAHLLOKOSA-N 456.930 4.083 0 50 JIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cnn(-c3ccccc3F)c2)CC1 14967672 AOCIUBSBZTWURG-UHFFFAOYSA-N 451.542 4.408 0 50 JIAA CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 16400101 DCTGXINYRACDRE-UHFFFAOYSA-N 486.041 4.280 0 50 JIAA CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCc2cccnc2)N(Cc2cccc(Cl)c2)C1 32520226 ICBYKIKEEDIYCC-DQEYMECFSA-N 479.024 4.183 0 50 JIAA COc1ccccc1N1C(=O)/C(=C\Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2C1=O 100289717 PJCDDAWIQVGJOA-XLNRJJMWSA-N 480.524 4.133 0 50 JIAA O=C(Nc1ccc(F)c(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169775290 ABWNIBRIAKPKDK-JOCHJYFZSA-N 484.478 4.063 0 50 JIAA COc1cc2cc(CN[C@@H]3CCOC(C)(C)C3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 299757921 IKZLVARYOMQODR-JOCHJYFZSA-N 450.579 4.423 0 50 JIAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1 1776111914 XINYSRIDTRLPOH-FQEVSTJZSA-N 482.602 4.492 0 50 JIAA CCc1nocc1C(=O)NC[C@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875389196 GAYGCXBWMRYBOW-QHCPKHFHSA-N 453.502 4.168 0 50 JIAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1 1066945 SELMPWQVFBNUPC-UHFFFAOYSA-N 464.616 4.146 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1OC 1147274 OEDSBMBXDYHWGO-UHFFFAOYSA-N 496.994 4.267 0 50 JIAA CCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)cc1OC 2797067 RQSZMDAPULQHBP-UHFFFAOYSA-N 481.545 4.206 0 50 JIAA CCc1cc(C(=O)NC[C@@H]2Cc3cc(-c4cc(OC)ccc4OC)cc(Cl)c3O2)n(C)n1 11998012 CTYWGJUNBKZZNH-SFHVURJKSA-N 455.942 4.054 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2ccc(C)c(F)c2)cc2ncn(CCc3ccccc3)c12 12155670 CHGAXQIIDXQJTN-UHFFFAOYSA-N 474.536 4.241 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 13739320 LWSKXYXFEXYDEA-YWFITGJYSA-N 473.381 4.105 0 50 JIAA C[C@H](Cc1ccccc1F)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 15074898 FMEXBNWECBLKEB-QGZVFWFLSA-N 450.514 4.271 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 15822581 HUSSFMGAVMPAIU-UHFFFAOYSA-N 452.576 4.132 0 50 JIAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2cccc(O)c2)CC1 20220748 IJGMECSOHPGHJY-UHFFFAOYSA-N 453.589 4.426 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@@H](NCc1cccc(OC(F)(F)F)c1)CC3 20326835 LSWRLLYNDSDYEI-KRWDZBQOSA-N 486.519 4.447 0 50 JIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(CC(C)C)n[nH]2)CC1 20451879 VVABUKGRVQZMBH-HHHXNRCGSA-N 494.659 4.385 0 50 JIAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 247851703 AVMBLDLOZKYWKS-BRWVUGGUSA-N 475.680 4.397 0 50 JIAA Cc1c(C)[n+]([O-])c([C@H](c2ccc(F)c(Cl)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588776 YFHYJOKJVKXOOB-HXUWFJFHSA-N 486.927 4.163 0 50 JIAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 1875287930 GWLFZGDZECDCFO-SHMQXXOQSA-N 460.557 4.403 0 50 JIAA NC(=O)c1cccc(C(=O)N[C@H]2CCCC23CCN(C(=O)c2cccc4ccccc24)CC3)c1 1875358914 NCMKFRONIYVYFN-DEOSSOPVSA-N 455.558 4.144 0 50 JIAA CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OC)cc3OC)N(C)C2=S)cc1 661305 HJOQYLAVGDSNQW-BOPFTXTBSA-N 477.380 4.469 0 50 JIAA COc1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1OC 1193773 UEMHRVNESUEJCQ-KRWDZBQOSA-N 476.813 4.045 0 50 JIAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccc6c(c5)OCO6)cc4c3)CC2)o1 11813965 WPAOHOYXULEOCC-UHFFFAOYSA-N 488.540 4.477 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11995635 UZKCPJHSZHXLQI-CJFMBICVSA-N 451.592 4.145 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)/C=C/c1ccc(F)c(F)c1)C2 12184269 MZFLWBQLKXMBNS-VQHVLOKHSA-N 465.475 4.335 0 50 JIAA Cc1cccn2cc(CN3CCN(C(=O)c4cccc(-c5ccccc5F)c4)CCC3=O)nc12 12242625 WGLYEGBHBHCKES-UHFFFAOYSA-N 456.521 4.324 0 50 JIAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 13809846 DFGSZFHJISLGGA-QGOAFFKASA-N 456.365 4.307 0 50 JIAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1 16188729 YUVRDEWLLIDBMB-UHFFFAOYSA-N 463.559 4.000 0 50 JIAA NC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Br)ccc1OC1CCCC1 16361966 MWEJBPAAHHGRDH-FQEVSTJZSA-N 472.408 4.186 0 50 JIAA CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1 19922727 OEFIQMOFTOGSRZ-UHFFFAOYSA-N 475.010 4.297 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(C)cc1 33400662 VFLGDFBZSNCDKQ-SRKIZSPNSA-N 487.408 4.414 0 50 JIAA C[C@@H](CNC(=O)c1cccnc1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 67758600 QKFLXCDUBPLKEW-FQEVSTJZSA-N 464.997 4.255 0 50 JIAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)c3CO2)cc1 169758936 UZSQCGJVBLVZQF-CJFMBICVSA-N 472.589 4.193 0 50 JIAA COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C 221149242 MXDSJQHFFDGFDK-CYBMUJFWSA-N 459.909 4.309 0 50 JIAA in-vitro O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239402595 QVAXQHPOXLYNKN-HQZQWKOLSA-N 463.331 4.259 0 50 JIAA C[C@H](Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 245283982 PMZXNAUXNJQUOT-JAZQRGJZSA-N 488.629 4.333 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 652548 PLFXGWHFTAVBHR-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)cc1 1136887 NYUDCAFCDMTLDP-UHFFFAOYSA-N 488.329 4.431 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nc3ccc(C)cc3s2)cc1 1196519 BCWLRVJHWNOCJZ-OAQYLSRUSA-N 465.600 4.441 0 50 JIAA CC(=O)c1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 2876146 PREGHJCWYUCKIW-UHFFFAOYSA-N 489.446 4.012 0 50 JIAA O=C(CSc1nsc(SCC(=O)Nc2ccc(F)cc2)n1)Nc1ccc(F)cc1 9779585 USUDCMXSAMEYIP-UHFFFAOYSA-N 452.533 4.278 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@@H](NCCc1cccc(Cl)c1)CC3 12034571 CJVOAYBRLKKGOS-IBGZPJMESA-N 450.995 4.244 0 50 JIAA CCCc1cc(C(=O)NCc2nc(-c3ccc(NC(=O)c4ccc(COC)o4)cc3)oc2C)n(C)n1 12134619 HDTQLSIQAGZHEG-UHFFFAOYSA-N 491.548 4.258 0 50 JIAA COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1I 13896713 KYHQAQHEDLLZRU-UHFFFAOYSA-N 483.780 4.024 0 50 JIAA C[C@@H](CCc1c[nH]c2ccccc12)N1CCc2c(c(C(=O)N(C)C)nn2CCC(F)(F)F)C1 14733446 XYQJSNXSDLZNRN-INIZCTEOSA-N 461.532 4.398 0 50 JIAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1[nH]c3ccc(Cl)cc3c1C)CC2 14755015 KCQXRGDUKYLMEL-UHFFFAOYSA-N 477.952 4.145 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 14999047 AFYDONUTMOKIST-CCLHPLFOSA-N 491.613 4.219 0 50 JIAA CCN(CC)CCn1c(=N)n(C[C@H](O)COc2ccc(Cl)cc2Cl)c2ccccc21 20081103 CPQPZEJHVYXXIM-KRWDZBQOSA-N 451.398 4.011 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCC(C)(C)N4CCOCC4)CC3)cc2)c(C)c1 23362831 XQHCYJLOAIQBEJ-UHFFFAOYSA-N 464.654 4.225 0 50 JIAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 239415333 UEPDSFGURQKYRC-IZBJGVDFSA-N 451.500 4.172 0 50 JIAA C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 584641430 RNOAOAWBMHREKO-QFIPXVFZSA-N 471.561 4.223 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1166633 WFGMLSXKFJJODG-UHFFFAOYSA-N 480.586 4.310 0 50 JIAA COc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1Br 1171687 SDGZSCRQLCWSPV-LJQANCHMSA-N 473.352 4.476 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 2853978 DTRZPYNELQZFQF-UHFFFAOYSA-N 465.575 4.045 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 2988464 FTZHREXSBDONSV-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 4121224 MKQLFYOHTFDXFF-UHFFFAOYSA-N 450.366 4.460 0 50 JIAA COc1cc(C[C@@]2(CCC(=O)NCc3cc4cc(Cl)ccc4[nH]3)CCC(=O)N2)ccc1F 11787559 OYDFDOLYUGNWIO-XMMPIXPASA-N 457.933 4.257 0 50 JIAA O=C(Cc1cccc(F)c1)Nc1ccc(N2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1 11908916 QBLFZOOJAGZCST-UHFFFAOYSA-N 473.596 4.193 0 50 JIAA C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 11975272 BVEYPAWZLWFWNM-MRXNPFEDSA-N 494.571 4.229 0 50 JIAA Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 12649108 BMTWXCWKZNFFJX-UHFFFAOYSA-N 455.319 4.374 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccsc3)CC2)N1CCc1ccccc1 14740977 WVSJJSSTGPWSGN-UHFFFAOYSA-N 460.603 4.185 0 50 JIAA Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)Nc3ccc(F)c(F)c3)cc2nc1C 20857650 CKLUOBDKWVWIPY-SFHVURJKSA-N 450.489 4.406 0 50 JIAA O=C(c1ccccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 43191197 VITMRZMGGLEFEX-BJESRGMDSA-N 455.901 4.102 0 50 JIAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)c1 169758457 LONFEQYPXYRWSA-KRWDZBQOSA-N 454.284 4.038 0 50 JIAA Cc1ccc(CN2C(=O)NC(=O)[C@]3(Cc4cc5cc(C)ccc5nc4N4CCCC[C@H]43)C2=O)cc1 208131729 YZLAAQMHYIUORF-NEKDWFFYSA-N 468.557 4.032 0 50 JIAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(Br)cc1 239025547 BTKLHWPSSHSLDV-HQZQWKOLSA-N 464.315 4.226 0 50 JIAA CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br 253387916 NEXGBSJERNQRSV-UHFFFAOYSA-N 489.326 4.160 0 50 JIAA in-vitro NS(=O)(=O)c1ccc(CC(=O)N2CCCC[C@@H]2CCSc2ccc(Cl)cc2)s1 1472357463 ZNDZSNKGIZBKBM-OAHLLOKOSA-N 459.058 4.155 0 50 JIAA O=C(NC[C@H]1CCCN(C(=O)NC[C@H]2CCN(c3ccccc3F)C2)C1)Nc1cccc(F)c1 1875342373 OLFLGUFJQHRONJ-RTBURBONSA-N 471.552 4.034 0 50 JIAA N[C@@H](Cc1cccc(C(F)(F)F)c1F)C(=O)N1CCN(c2nc(-c3cccs3)cs2)CC1 1875344350 CZIPXUMLFVHZEW-HNNXBMFYSA-N 484.544 4.248 0 50 JIAA CC(=O)Nc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1142198 YFKVHHNDBWYYDO-UHFFFAOYSA-N 465.575 4.091 0 50 JIAA COc1ccc(CNC(=O)c2cc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)(F)F)n3n2)cc1 1216326 ZVKDMIDDQFWGBN-UHFFFAOYSA-N 486.450 4.371 0 50 JIAA CCCOc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)ccc1OC 2849940 GHKDYPAGXDRVFM-WJDWOHSUSA-N 463.271 4.433 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC 2930672 CUPAQYUIYWZBQE-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA O=C1N/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1c1ccccc1 9260671 HYNDRMOQOPOITD-QGOAFFKASA-N 455.255 4.179 0 50 JIAA CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CCSC)NC(=O)c1ccc(OC)cc1 9261722 DGYGJQNKMPWROM-HXUWFJFHSA-N 499.662 4.262 0 50 JIAA CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 11785140 ZHKXPALEGVVFKZ-MUUNZHRXSA-N 484.531 4.044 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 14186003 VKIWDTOELCQJIH-UHFFFAOYSA-N 470.616 4.237 0 50 JIAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)c2ccco2)c(C(=O)OC)n3CCOC)o1 14535434 RFKSDSXBTUKSFE-UHFFFAOYSA-N 466.494 4.082 0 50 JIAA COc1ccc(Cl)cc1-c1cc(C(=O)N(C)[C@H](C)c2nccs2)cc(-n2cnnn2)c1 14985270 TUVQZJMDIGUYKE-CYBMUJFWSA-N 454.943 4.281 0 50 JIAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc2N2CCOCC2)cc1Cl 101499660 JDSOQZNCJKWKBV-WOJBJXKFSA-N 479.964 4.193 0 50 JIAA CCOc1ccc(CC(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OCC 169753789 MYUUMRJCYSONJV-HXUWFJFHSA-N 468.985 4.465 0 50 JIAA Cc1ccc(C)c(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c1 169758818 XVLQWWIUSUXIRG-DEOSSOPVSA-N 476.552 4.401 0 50 JIAA NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)CC1 229365718 PLGVWUAVUSDMOK-UYVSVIITSA-N 468.648 4.130 0 50 JIAA CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 409413638 DCHHAFMRACMMJM-ALPVQTFZSA-N 490.648 4.047 0 50 JIAA Cc1ccc2nc(COc3ccccc3C(=O)Nc3ccc(CN4CCOC4=O)cc3)cn2c1 917792226 ZMHCEPDZZMYDPM-UHFFFAOYSA-N 456.502 4.426 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)N2CCN(CC)CC2)cc1F 1775975082 DHABJNZCRPYYRM-VXKWHMMOSA-N 462.569 4.345 0 50 JIAA COC[C@@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1cccc(C(=O)N(C)CC(C)C)n1 1875343923 YIYOAPMVWVTMEB-FQEVSTJZSA-N 451.489 4.288 0 50 JIAA O=C(c1cccc(CF)c1)N1CCCCC[C@@H](N=c2[nH]c(-c3cccnc3)nc3c2CCC3)C1 1875358564 AHNVMOHSCBDOHG-JOCHJYFZSA-N 459.569 4.416 0 50 JIAA COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3sc(C)c(C)c3c2=O)cc1 793622 RULJEFPAZNGJKC-UHFFFAOYSA-N 465.600 4.481 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 824515 MHEKGQCLCWGNKJ-UHFFFAOYSA-N 468.575 4.409 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCC3)s2)cc1 1121302 BENYOWNXPWTMEV-UHFFFAOYSA-N 462.618 4.026 0 50 JIAA COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 2880659 XCNHQKIZESQRMY-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA O=C(NCc1ccc(F)cc1F)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 11964292 HGVSSMJDLSLRSI-UHFFFAOYSA-N 475.455 4.144 0 50 JIAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N(C)Cc2nc(-c3ccccc3)cs2)c1 12042743 DIODKNAKFRHJJN-UHFFFAOYSA-N 489.601 4.245 0 50 JIAA Cc1cccnc1CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12243421 SOXMSURBBVSTQB-UHFFFAOYSA-N 464.573 4.371 0 50 JIAA Cc1nc2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)Cc4ccsc4)C3)cc2nc1C 12248149 YOJPHPJWELDINT-UHFFFAOYSA-N 485.613 4.069 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CSC)cnc2n1Cc1ccccc1 14741065 OONHJFOKEYEVBG-UZLBHIALSA-N 482.606 4.152 0 50 JIAA CCn1cc(CN2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c(C)n1 14983294 ATLKBNOYOMIOMH-UHFFFAOYSA-N 464.585 4.233 0 50 JIAA N=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)S1 16213854 XMBMTHZFOVPGQX-ZSOIEALJSA-N 473.757 4.009 0 50 JIAA Cc1cc(C)n(CCC(=O)N2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)n1 20168213 JSDDAXIMOOWKJY-MHZLTWQESA-N 494.659 4.053 0 50 JIAA O=C(c1nc2sccn2c1CN1CCN(Cc2ccccc2)CC1)N1CCCCCCC1 22851298 BTLMPWZAFDDSPW-UHFFFAOYSA-N 451.640 4.120 0 50 JIAA CCc1cccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 252000514 MERVUSSRRGAVCO-PEMRLZPOSA-N 477.564 4.264 0 50 JIAA COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 253410001 MSKHVEPKWGDZGJ-WINIVTDRSA-N 493.512 4.033 0 50 JIAA biogenic CCc1nnc(N(C)Cc2ccc(OC)c(OC(F)F)c2)n1Cc1cccc(Cn2cccn2)c1 1875333166 GCOCJMROKYRWME-UHFFFAOYSA-N 482.535 4.380 0 50 JIAA O=C(CCCc1cccc(Cl)c1)N[C@@H](Cc1ccc(I)cc1)C(=O)O 2325876836 CDJQYAIVCMYLGZ-KRWDZBQOSA-N 471.722 4.079 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 1172558 NKFRSLQENZMQCY-INIZCTEOSA-N 490.931 4.158 0 50 JIAA O=S(=O)(NCc1ccccc1)c1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 1234538 SGQYPBRJSQEDHI-UHFFFAOYSA-N 492.622 4.311 0 50 JIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@]3(C)CC3(Br)Br)c2C(N)=O)C1 2764268 WSENSBSUNGSQIX-GLEZIHRCSA-N 464.223 4.197 0 50 JIAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 2849260 JFGVAZMQCTZDIA-UHFFFAOYSA-N 460.939 4.400 0 50 JIAA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCCOc2ccccc2)n1C 2868382 YBGLVAPVBVFPND-AWEZNQCLSA-N 461.385 4.240 0 50 JIAA O=C(O)c1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 3142377 AIGVYXXWRFWQQN-OAHLLOKOSA-N 481.188 4.451 0 50 JIAA CC[C@@H]1c2cccn2CCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 11839925 XKPQDIIXGIGPKC-AJTFRIOCSA-N 465.569 4.340 0 50 JIAA Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2 11880759 SIVDQXYQDLAAJS-UHFFFAOYSA-N 470.485 4.339 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N[C@@H](C)c2cccc3ccccc23)(c2ccccc2)C1=O 12184774 AGCSFQTXWIASBV-MMTVBGGISA-N 458.558 4.141 0 50 JIAA O=C(CC1=CCCCC1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12247379 MKKBASUYJXJMQV-HHHXNRCGSA-N 492.645 4.262 0 50 JIAA O=C(NCCc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14732878 SGJMVDIFKDPUBI-RRPNLBNLSA-N 482.628 4.006 0 50 JIAA COCC(=O)Nc1cnn(-c2ccc(C(=O)NCC[C@@H](c3ccc(F)cc3)c3ccco3)cc2)c1 14991486 SZGGRFFRLAVFEM-QHCPKHFHSA-N 476.508 4.141 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 16713556 SROJDHAIZZXPCF-XOYGFPHKSA-N 490.581 4.179 0 50 JIAA Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c(C)c1 19720557 KJVVIVGXRPKASJ-AREMUKBSSA-N 453.586 4.343 0 50 JIAA CCOc1ccccc1-n1c(CNCCc2ccc(OC)c(OC)c2)nc2ccccc2c1=O 20387880 XPEXEPKLKPGCFN-UHFFFAOYSA-N 459.546 4.134 0 50 JIAA CCn1ncc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C(=O)N1CCOCC1 20615971 IOUCKUMAGIHMJY-UHFFFAOYSA-N 485.588 4.248 0 50 JIAA Brc1cc(I)c(Br)cc1I 59641010 IVKPEQAIHJWGGT-UHFFFAOYSA-N 487.698 4.421 0 50 JIAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2n1C 102203578 BQRIWKFJIFMSRE-CJAUYULYSA-N 489.686 4.031 0 50 JIAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)cc1 334161390 AQFMTGPJZSWLOJ-IRLDBZIGSA-N 471.557 4.395 0 50 JIAA O=C([C@@H]1C[C@@H]1c1ccc(Cl)cc1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 1775976700 OTSLROLROAGNQV-DJIMGWMZSA-N 472.788 4.015 0 50 JIAA O=C([C@@H]1C[C@@H]1c1ccc(Cl)cc1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 1775976703 OTSLROLROAGNQV-USXIJHARSA-N 472.788 4.015 0 50 JIAA O=C(NC1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)CC1)[C@@H]1Cc2ccccc2CO1 1875309033 NGVCMAPICBZYAF-MZKRTTBSSA-N 473.400 4.346 0 50 JIAA COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc(OC)c1 633426 NGGAUBQOIYXZBE-UHFFFAOYSA-N 461.543 4.442 0 50 JIAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cc(C)cn2c1C(=O)c1ccc(C)cc1 831982 JIFBBEGLFYXKFZ-UHFFFAOYSA-N 475.632 4.463 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(Cl)ccc3Cl)cc2)nc(C)n1 943971 MDHUWOITOPPHPD-UHFFFAOYSA-N 481.361 4.219 0 50 JIAA O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cccc(I)c1 1135798 ZRZIJMBPKUNLAD-UHFFFAOYSA-N 465.360 4.408 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1232114 GDQKKCLTPUDRIH-QGZVFWFLSA-N 473.813 4.366 0 50 JIAA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1C 2867084 SSEJWGGTSMUDCJ-UHFFFAOYSA-N 488.411 4.106 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2F)cc1Cl 2874608 DAZVNQVXALMAHB-UHFFFAOYSA-N 476.957 4.360 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 2990902 VPMVDPYQNOXNGM-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1 3347465 UUTYPVHYRISWDI-HXUWFJFHSA-N 457.577 4.001 0 50 JIAA aggregator Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3C3CC3)n2)o1 11785464 LOYZJLLZRVWMEK-UHFFFAOYSA-N 454.534 4.071 0 50 JIAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2ccc(CN3CCCCC3)cc2)c(C)o1 11790052 DQXWNFXOZDYXHE-UHFFFAOYSA-N 496.633 4.328 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11995637 UZKCPJHSZHXLQI-NBGIEHNGSA-N 451.592 4.145 0 50 JIAA C[C@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 12384004 RAOSRQPTPQPCDL-LBPRGKRZSA-N 477.359 4.183 0 50 JIAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1CC(C)C 14540138 UZQQVZGRVFCQPG-OAHLLOKOSA-N 456.543 4.286 0 50 JIAA CCN(Cc1ccccc1)Cc1nc(N2CCC(C(=O)OC)CC2)c2cc(OC)c(OC)cc2n1 14882984 FBYGTWTUOXBNPD-UHFFFAOYSA-N 478.593 4.059 0 50 JIAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 14974246 INQUAWSXFHSBMF-IGKIAQTJSA-N 488.584 4.350 0 50 JIAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c1=O 14976249 VHBSGBOIFQRJKX-FQEVSTJZSA-N 465.472 4.262 0 50 JIAA CC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)C1 14982460 GDAUVUONALRJHN-UFHPHHKVSA-N 486.660 4.346 0 50 JIAA Cc1c(C(=O)NC[C@@H]2CCCO2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 14992464 MIKGKUHPSJSMAH-IBGZPJMESA-N 466.607 4.069 0 50 JIAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(C(=O)c1cc(OC)nc3ccccc13)CC2 15003086 KRXVQPRWKLNYJS-SXOMAYOGSA-N 487.600 4.403 0 50 JIAA COc1cc([C@@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 16447794 QNDFCEZINNHGLD-AREMUKBSSA-N 479.577 4.370 0 50 JIAA Cc1cc(C)cc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)c1 19925584 YNUVPLXMFPYNDW-UHFFFAOYSA-N 491.657 4.003 0 50 JIAA O=C(Cn1cc(COc2ccc(Cl)cc2)nn1)NCc1c(F)cc(C(F)(F)F)cc1F 1875329582 DPPUWXBNZKMXEV-UHFFFAOYSA-N 460.790 4.124 0 50 JIAA CS(=O)(=O)Nc1cc2ccccc2cc1C(=O)NCCc1ccc(Br)c(F)c1 1875333610 DLWZGWSHMYUGAI-UHFFFAOYSA-N 465.344 4.085 0 50 JIAA C[C@H]1CN(Cc2ccccc2)c2ccccc2N(C(=O)c2cc(O)nc(C3CCOCC3)n2)C1 1875347022 OUXVHVORLMFRIK-IBGZPJMESA-N 458.562 4.379 0 50 JIAA COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N4CCOCC4)ccc3c2=O)c1 703831 GKKSNTSXKCKVGJ-UHFFFAOYSA-N 465.380 4.444 0 50 JIAA biogenic Cc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1C 778652 GCCQGGXADHYIOA-UHFFFAOYSA-N 470.522 4.048 0 50 JIAA COc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)cc1C 1072130 AYFPHYRZVTZXHV-UHFFFAOYSA-N 451.386 4.385 0 50 JIAA COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1C 1196453 FRNFMSPRGOSAOL-UHFFFAOYSA-N 457.577 4.164 0 50 JIAA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 2873675 LVMNMVCFOMMFPS-UHFFFAOYSA-N 467.595 4.342 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 2875805 VMKGCGUAJLGSPY-HNNXBMFYSA-N 485.389 4.210 0 50 JIAA C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9371457 KLAUTQVJORACER-JIKSBOAXSA-N 499.950 4.347 0 50 JIAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCc4cn5cccc(C)c5n4)c3)c2)c1 11784564 JTAAQKQQARWRLM-UHFFFAOYSA-N 478.556 4.248 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3[nH]nc4c3CCCC4)CC2)N(C)C(=O)c2ccco2)c1 12151049 BFMLWQVNUBKMEE-XMMPIXPASA-N 490.604 4.126 0 50 JIAA CS(=O)(=O)Nc1cc(C(=O)N2CCC[C@@H]2c2nccs2)c2c(c1)ncn2CCc1ccccc1 12241866 OYQYLKPHTSKUSG-OAQYLSRUSA-N 495.630 4.084 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2csc(C)n2)O3)c1 12278605 RWZGVLZZYBWUAR-SFHVURJKSA-N 458.967 4.452 0 50 JIAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(C(C)C)cc1)CC2 14532285 GAQKVIARYLXPOH-UHFFFAOYSA-N 479.621 4.264 0 50 JIAA CCN(CC)CCN(C)C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C 14991964 QOXUXANLGYHIJZ-UHFFFAOYSA-N 452.578 4.314 0 50 JIAA O[C@@H](CN1CCOCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 19313199 BUERTUSYUCOVIP-HNNXBMFYSA-N 468.189 4.013 0 50 JIAA O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O)c1ccc(F)cc1 19939352 PYQVRSUKCOVDSL-HSZRJFAPSA-N 455.411 4.303 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCc3nnc(CNC(=O)COc4ccccc4)n3CC2)c1 20776039 NNVFMSBODHHBAR-UHFFFAOYSA-N 481.600 4.007 0 50 JIAA COc1ccccc1OCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1 20994565 PHUIXMWLPNXGLG-AREMUKBSSA-N 490.648 4.098 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)c(CC2CCCC2)n1CCCN1CCCC1=O 104442117 MOSLNHYBKMFJCU-WXFUMESZSA-N 491.676 4.234 0 50 JIAA COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)cc1 230278166 CJSFTDVMBWLYJX-CYTVTSDOSA-N 460.622 4.358 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@H]2CCCN21 245246081 HOXQVKPXIPYTRW-RAZUEPIFSA-N 470.356 4.041 0 50 JIAA CC(=O)O[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@H](C(C)=O)[C@]13C)[C@H](OC(C)=O)C[C@H]1C[C@H](OC(C)=O)CC[C@@]12C 257348424 FMUPNCPXKLFJKC-PXOZGOBESA-N 476.610 4.249 0 50 JIAA COc1cc(-c2nc(-c3cc4ccccc4nc3O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526617 PKRIWQOCUMJLQZ-UHFFFAOYSA-N 457.442 4.346 0 50 JIAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)c1cncc(Cl)c1)C[C@H]32 1857725935 ASMKVPROGMHIEY-AMGIVPHBSA-N 489.959 4.208 0 50 JIAA NC(=O)CC1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 1875254564 QLBZXDLJJCXAQM-DHZHZOJOSA-N 462.981 4.379 0 50 JIAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)OCC(F)(F)F)cc3)cc2)C1 1875313480 RURZDLBAFVMIHA-HNNXBMFYSA-N 499.511 4.470 0 50 JIAA COc1ccc(-n2nc(CCOC(C)C)nc2Cc2csc(-c3ncccn3)n2)cc1Cl 1875348749 BHEFYIZYTYKVDG-UHFFFAOYSA-N 470.986 4.401 0 50 JIAA C[C@@H](NS(=O)(=O)c1cc2c(Br)cncc2s1)c1ccc2c(c1)CCCO2 2325851347 XAZQOODGIRBBPK-LLVKDONJSA-N 453.383 4.423 0 50 JIAA O=C(Nc1cccc(C(=O)N[C@@H]2CCN(c3ccccn3)C2)c1)c1cccc(Br)c1 2325864666 VRNBYGRMANDGFF-HXUWFJFHSA-N 465.351 4.105 0 50 JIAA C[C@@H](NC(=O)[C@@H](CC(=O)O)N1CCCCC1)c1nc(-c2ccc(Br)cc2)cs1 2325877142 KGLFYBKMALAJLQ-CXAGYDPISA-N 466.401 4.079 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc1Br 724686 UCYNVFHDWJABHY-UHFFFAOYSA-N 450.358 4.323 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)n1 846565 GQRISUNHFCYYGG-UHFFFAOYSA-N 486.553 4.378 0 50 JIAA Cc1c(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)cnn1C 999528 AOOXPHHIQNJNBM-UHFFFAOYSA-N 499.316 4.211 0 50 JIAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCC1CCCCC1 1060200 JUHKISLTZAVJSV-UHFFFAOYSA-N 465.413 4.341 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1110704 XVRLMAWKZVIEFA-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCC(=O)Nc1ccccc1 2887407 ZYELMBRVUBLTLI-UHFFFAOYSA-N 478.405 4.215 0 50 JIAA Cn1c2ccccc2c2cc(C(=O)N3CCC([C@]4(C)NC(=O)N(Cc5ccncc5)C4=O)CC3)ccc21 12052643 IQPMLFBPZVJBHN-LJAQVGFWSA-N 495.583 4.089 0 50 JIAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccccc4Cl)oc3C)c(=O)n(Cc3ccco3)c2n1 12446308 AJAYHRUHYDQVTJ-UHFFFAOYSA-N 476.920 4.481 0 50 JIAA Cc1nc(C(=O)N(Cc2cccc(OCc3cccs3)c2)[C@H]2CCCCNC2=O)cs1 12454125 PSZYJVLPRIRVFO-NRFANRHFSA-N 455.605 4.403 0 50 JIAA CCCCCCN(CCCCCC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 13960546 SQXBBSDBTKKHBP-NRFANRHFSA-N 454.681 4.118 0 50 JIAA O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)NCC(c1ccccc1)c1ccccc1 14965327 HKQSZGFJSRLRQS-UHFFFAOYSA-N 468.557 4.239 0 50 JIAA Cc1cc(C)n2nc(C(=O)NC[C@@H](C)Oc3cccc(CN(C)Cc4cccs4)c3)cc2n1 14976073 MLGRYYXPQZOVPR-LJQANCHMSA-N 463.607 4.237 0 50 JIAA CCc1nc2cc(N)cc(C(=O)N3CCC(Oc4ccccc4F)CC3)c2n1CCCOC 15004374 IHFCJTMFVHVDPY-UHFFFAOYSA-N 454.546 4.040 0 50 JIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Br)cc2)CC1 16393338 IBPVANDZLSOGGW-UHFFFAOYSA-N 480.790 4.179 0 50 JIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2cc(OC)ccc2OC)C(Cl)(Cl)Cl)c1 22171254 GTJZCLFFWIQJTF-KRWDZBQOSA-N 492.812 4.125 0 50 JIAA COc1cc([C@@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471298 OXBIVXLQONYCAE-OAHLLOKOSA-N 475.444 4.119 0 50 JIAA CC(=O)O[C@H]1C[C@@H](C(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]3[C@H](CC[C@H]4C[C@H](OC(C)=O)CC[C@@]43C)[C@H]12 257348866 JMNKERZBPPNMPL-LMGZMBSQSA-N 476.610 4.249 0 50 JIAA C[C@@]1(c2cccc(CNC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)c2)NC(=O)NC1=O 1318131279 MUIDHYSXFOCUEZ-MHZLTWQESA-N 468.488 4.026 0 50 JIAA CNc1cccc(NC(=O)N[C@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 600402 YDZYKNJZCVIKPP-RUZDIDTESA-N 498.587 4.070 0 50 JIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 638086 LHYLXQROLNIXKT-UHFFFAOYSA-N 461.493 4.259 0 50 JIAA COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 696906 QPGYAMIHXLCFTJ-UHFFFAOYSA-N 460.515 4.402 0 50 JIAA in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cccc(C(F)(F)F)c2)cc1 1108568 CVZCTQIVEAFFOA-UHFFFAOYSA-N 454.514 4.468 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)Cc2ccccc2)cc1 1162968 QGBCWHNANHQTIH-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2474549 IWLVCOHVUZYLFB-UHFFFAOYSA-N 462.603 4.284 0 50 JIAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 3105017 UKPCKVIVMCJEJI-UHFFFAOYSA-N 498.386 4.497 0 50 JIAA CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1 3872882 JKYJSFISYHSNOE-NRFANRHFSA-N 465.377 4.295 0 50 JIAA biogenic,in-vitro O=C(NCCCn1ccnc1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 8431434 KAWDNESXCVHVEW-UHFFFAOYSA-N 493.287 4.194 0 50 JIAA CCCn1c2ccccc2c2cnn(CC(=O)NCC3CCN(Cc4ccc(C)cc4)CC3)c(=O)c21 8591066 DXRQGTONLZLUKD-UHFFFAOYSA-N 485.632 4.098 0 50 JIAA O=C(c1nc(SCc2ccccc2)ncc1Cl)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 8869006 SKNWPCFLZCCISJ-MRXNPFEDSA-N 494.063 4.313 0 50 JIAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(=O)CC)cc2)c1 9851081 GSUMFYCBIXFJTH-UHFFFAOYSA-N 458.609 4.215 0 50 JIAA COc1ccccc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)COc1ccccc1)[C@@H]2OC 12195197 XXIOMMSXUSNCBD-WDYNHAJCSA-N 486.612 4.494 0 50 JIAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 12382617 KLMCJCOFEJBCHR-UHFFFAOYSA-N 492.812 4.190 0 50 JIAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(C(=O)OC)n2CCOC 14537614 JNXCXEIAXVEBAZ-UHFFFAOYSA-N 452.555 4.251 0 50 JIAA COCCN(C)Cc1ccc2c(NC(=O)c3c(F)cccc3Cl)c(C(=O)OC)sc2n1 14881841 FXASIXOAHRENJO-UHFFFAOYSA-N 465.934 4.206 0 50 JIAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N[C@@H]4CCOC(C)(C)C4)c3C3CC3)ncc1CC2 15067001 FIZAPTFLZQGHKY-LJQANCHMSA-N 473.577 4.001 0 50 JIAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCC(Cc2ccccc2)CC1 16424906 BYZNAOJSXLRUSI-UHFFFAOYSA-N 482.577 4.487 0 50 JIAA Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1NC(=O)c1ccccc1 16650195 XKZXNJLCKQPOOA-NRFANRHFSA-N 457.530 4.408 0 50 JIAA Oc1c([C@H](c2ccc(Cl)cc2)N2CCC3(CC2)OCCO3)sc2nc(-c3ccco3)nn12 22851958 CWXPNZUAPOSWQM-KRWDZBQOSA-N 472.954 4.338 0 50 JIAA O=C(COc1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1)c1ccc(Cl)cc1Cl 239235461 WAKABEMOIVMCDC-MTMJRBLHSA-N 460.313 4.391 0 50 JIAA Cc1cnn(-c2ccc([C@H](C)NC(=O)NCc3cccc(OCC(F)(F)F)n3)cc2F)c1 1875333387 QXJUYAQAZJTYLM-AWEZNQCLSA-N 451.424 4.216 0 50 JIAA CC[C@H](NC(=O)OC(C)(C)C)c1noc(-c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)n1 1875352364 CRZTURPLNPFYRB-KRWDZBQOSA-N 463.494 4.117 0 50 JIAA Cc1cc(Br)cc2cc(C(=O)N3C[C@@H](NC(=O)[C@@H]4C[C@H]4c4ccccn4)C[C@H]3C)oc12 2325838968 DWBSJWYGINIUJJ-ZWQIFLOQSA-N 482.378 4.422 0 50 JIAA C[C@@H](NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1 633968 YTIWJFRHBWWQQA-CYBMUJFWSA-N 478.405 4.273 0 50 JIAA COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 936853 JVKSGIDDNXKZLH-LJQANCHMSA-N 485.338 4.090 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(F)(F)F)CC1 1068858 YJGKFUYWKYWQBG-UHFFFAOYSA-N 456.486 4.062 0 50 JIAA O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCc1ccc(Cl)c(Cl)c1 1136137 IQLYZAZUONTONK-UHFFFAOYSA-N 483.307 4.267 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1Cl 1145730 JPRDIBNAYKXUIC-UHFFFAOYSA-N 471.284 4.426 0 50 JIAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1OC 1232991 KILYZSGPQAODKK-GOSISDBHSA-N 490.840 4.354 0 50 JIAA CC[C@H]1CCc2c(sc(NC(=O)[C@@]3(C)CC3(Br)Br)c2C(N)=O)C1 2764265 WSENSBSUNGSQIX-VXJOIVPMSA-N 464.223 4.197 0 50 JIAA COc1cccc(-n2c(CNC(=O)[C@@H]3CCCO3)nnc2SCc2cccc(C(F)(F)F)c2)c1 11785943 AXESHXXVVIQJBS-IBGZPJMESA-N 492.523 4.382 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(OC)c(C)c3OC)CC2)[C@H]1OCCOC 12051100 ZUJHYOLVLPUAFA-IAPPQJPRSA-N 496.648 4.159 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CCC(=O)N2)c(F)c1 12136055 INEKPUBHCULPAA-AREMUKBSSA-N 488.003 4.116 0 50 JIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3ccc4c(c3)OCO4)CC2)n(C)n1 12162368 FNASGQCECQAKEM-XMMPIXPASA-N 474.605 4.053 0 50 JIAA CN(CC[C@H]1CCCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12163850 MAUMFARQXDLDJR-CLOONOSVSA-N 461.002 4.087 0 50 JIAA Cc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1C 14185920 MXFZBRNJGINPCP-UHFFFAOYSA-N 491.657 4.003 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cc(C)c(OC)cc2C)cc(C(=O)Nc2ccc(OC)cc2)c1 14543534 AIUMLYSPEYDZNF-UHFFFAOYSA-N 483.590 4.093 0 50 JIAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1scc3c1CCCC3)CC2 14749038 JANUAYFCNOPWHO-UHFFFAOYSA-N 495.674 4.161 0 50 JIAA COc1cccc(OC[C@H](O)CNC2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)c1 14980652 AMEPSFIGDIGKKP-HSZRJFAPSA-N 493.579 4.085 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3scc4c3CCCC4)CC2)NC(=O)N(CCc2ccccn2)C1=O 15001618 CKMPBBCSNZTULZ-HHHXNRCGSA-N 494.661 4.208 0 50 JIAA O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 20149305 DJQAYSUYCLGAPN-UHFFFAOYSA-N 454.368 4.116 0 50 JIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cnn(-c2ccccc2OC)c1)C3 20599918 QROWNEUQQRSFHY-GOSISDBHSA-N 463.607 4.100 0 50 JIAA CCn1ncc(-c2csc(NC(=O)c3cc(-c4c(C)nn(C)c4C)nc4c3c(C)nn4C)n2)c1C 20606322 CEPFUZAHIMGCSN-UHFFFAOYSA-N 489.609 4.195 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)(c2ccccc2Cl)C1=O 101883946 VYNLVJBADSLURT-LROUJFHJSA-N 475.029 4.191 0 50 JIAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21 245245139 AEFPDQHBOGSGGK-ORQYLMBXSA-N 489.881 4.098 0 50 JIAA COc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)c(O)c2)c2c(O)c3ccccc3oc2=O)cc1 253470810 FVXIEVOWRIOYGI-NRFANRHFSA-N 489.524 4.102 0 50 JIAA COCCn1ccc2c(OCC(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)cccc21 1775968415 FQDXKMXRTYHKME-DEOSSOPVSA-N 497.595 4.223 0 50 JIAA CCOC(=O)c1n[nH]c([C@@H](CC(C)C)NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)n1 2325849958 GZLOXXBOEMSILI-QGZVFWFLSA-N 499.959 4.191 0 50 JIAA Cc1ccccc1-n1c(S[C@@H]2CCC(=O)NC2=O)nc2scc(-c3ccccc3)c2c1=O 2325899464 FRHRYGLGBBWURH-GOSISDBHSA-N 461.568 4.320 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 2495106 MZKSLSGNGWQUKR-QKSFETHESA-N 468.578 4.260 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 2841502 YLZQFYNMXIXQQC-CQSZACIVSA-N 473.986 4.182 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCc3cccc(F)c3)c21 11881612 JGLJRMKOBKBODQ-UHFFFAOYSA-N 466.538 4.235 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCCCc3scnc3C)CCC(=O)N2)c2ccccc12 11882216 HVRSCKRXVKHUAR-AREMUKBSSA-N 465.619 4.334 0 50 JIAA Cc1ccccc1-n1cc(CN(C)C(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cn1 11973200 JXPPTOKUBBUVGK-SANMLTNESA-N 464.997 4.464 0 50 JIAA COCc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)o1 12041056 MGMHQOSJKWAMTK-HXUWFJFHSA-N 456.612 4.429 0 50 JIAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)CCc3c[nH]c4ccccc34)O2)CC1 14990030 MTUCKGGHEIBOLW-QHCPKHFHSA-N 461.606 4.439 0 50 JIAA CCn1cc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c(C(=O)NC2CCCC2)n1 20215245 XZIHRRQRVVGYHV-UHFFFAOYSA-N 454.534 4.438 0 50 JIAA CC[C@H](C(=O)NCCCN1CCN(CCCNC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1 22751111 MUXHSGCCCVGNQG-HNRBIFIRSA-N 492.708 4.004 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)N(C)C[C@H]2CCN(CC(C)C)C2)Cc2ccccc2O1 248113439 KTMOLJJWWDOPEM-AJTFRIOCSA-N 465.638 4.067 0 50 JIAA O=c1c(=Cc2ccccc2Br)sc2nc(-c3ccc(Cl)cc3Cl)nn12 254479147 NHTPVARFDYIVPN-UHFFFAOYSA-N 453.148 4.435 0 50 JIAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2Br)NC(=O)N1 845718 UIOGWGWOSJXVCZ-MRXNPFEDSA-N 465.145 4.478 0 50 JIAA Cc1cc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)ccc1Br 1059909 JTSNEPZFDACJJQ-UHFFFAOYSA-N 466.184 4.469 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 2057237 SWGSXEXKXQLKSN-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA CC(C)Oc1cccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1 2867600 LHNGEJYIIWOJLM-UHFFFAOYSA-N 489.597 4.309 0 50 JIAA COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1CC(=O)c1ccc(Cl)cc1)n2C 8591930 MASWJJGDKOOOSC-UHFFFAOYSA-N 487.943 4.497 0 50 JIAA CN(CCc1ccccc1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 11974762 QLOHWIVEQIVRCG-SANMLTNESA-N 452.982 4.371 0 50 JIAA CCc1ccc(CN(C)C(=O)C[C@]2(c3ccc(OC)cc3)CC(=O)N(C3CCCC3)C2=O)cc1 12055225 FBIPDZHAWRFCMV-MUUNZHRXSA-N 462.590 4.246 0 50 JIAA COc1ccc(F)c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 14991766 YTDACOUTSBOXNX-AREMUKBSSA-N 478.612 4.472 0 50 JIAA c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(Cc3cccs3)CC2)cc1 15007930 HSBQMXOWMNZONK-UHFFFAOYSA-N 483.707 4.192 0 50 JIAA Cc1ccc(N([C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1 16292521 KQTJARXIWYGTKY-QHCPKHFHSA-N 491.657 4.083 0 50 JIAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(Cc1c(OC)ccc3ccccc13)CC2 19837978 XOCFLLKBYFNYLR-UHFFFAOYSA-N 476.573 4.176 0 50 JIAA CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1 1776028931 CQOJHAJWCDJEAT-UHFFFAOYSA-N 453.562 4.341 0 50 JIAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@H]2N1 1875239906 VTVXNRLLXHUTIY-RBBKRZOGSA-N 478.495 4.062 0 50 JIAA CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCc1noc(-c2ccccc2)c1C 2325819043 OZNPOXBFGUDXTD-UHFFFAOYSA-N 474.330 4.217 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CCCCC2 649486 DHRYRJCWAMMPBG-UHFFFAOYSA-N 499.456 4.125 0 50 JIAA COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)c(OC)c2)N3)cc1 866016 ASOITJRWCUIJLV-UTKZUKDTSA-N 490.482 4.499 0 50 JIAA Cc1cc2c(=O)n(NC(=O)[C@@H](C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(C)nc2s1 2777577 ZVRXGUGUECLXCH-MRVPVSSYSA-N 459.881 4.152 0 50 JIAA CCOC(=O)c1c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)sc(C)c1-c1ccccc1 2851762 SWNGHZHWWAABIX-UHFFFAOYSA-N 489.644 4.034 0 50 JIAA CCOc1ccc(N2C(=O)[C@H](C)S[C@]23C(=O)N(CN2CCCCC2)c2ccccc23)cc1 4174801 QAEVUZWRBKXDEM-AVRWGWEMSA-N 451.592 4.197 0 50 JIAA Cc1ccc(OCCOCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 9065702 KAUIUQRUDDXIKH-BWAHOGKJSA-N 472.566 4.240 0 50 JIAA CC(C)n1cc(C(=O)N[C@H](C)c2ccco2)c(=O)c(C(=O)N2CCOc3ccc(Cl)cc3C2)c1 12161065 KPHGUDMYCIVBGL-MRXNPFEDSA-N 483.952 4.201 0 50 JIAA O=S(=O)(Nc1ccc(N2CCC(NCC[C@H]3COc4ccccc4O3)CC2)cc1)c1ccccc1 12243292 CDQVWPDNBGHELC-DEOSSOPVSA-N 493.629 4.276 0 50 JIAA CCc1ccccc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1 14186204 ZVLIZYQZOLWDPS-UHFFFAOYSA-N 498.048 4.447 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)Cc3ccccc3OC)cnc2n1C 14536636 YBJHDHQYDDPAQV-HNNXBMFYSA-N 462.506 4.257 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3ccco3)cc12 14753649 PRKBADVWLICRJI-UHFFFAOYSA-N 476.533 4.246 0 50 JIAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1cccs1)C2 14962890 ICVFWAPZRFQTGR-FQEVSTJZSA-N 471.600 4.475 0 50 JIAA COc1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)c1OC 15072906 HWBIRFGPFRWKQW-RUZDIDTESA-N 487.600 4.335 0 50 JIAA O=C(Nc1cccc(Br)c1)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 16382330 KURYDCXNBYTKKL-FQEVSTJZSA-N 453.292 4.480 0 50 JIAA O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1cccc(Br)c1 20533824 WRXSDVDBUYBUBI-UHFFFAOYSA-N 468.351 4.029 0 50 JIAA CC[C@@H](C(=O)NC[C@@H](C)Cn1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)c2c1CCC2 20607596 HCBKZKPOAJRTTN-RISCZKNCSA-N 465.442 4.318 0 50 JIAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c1C 64120717 ONMFNJKQGCQNBW-MHZLTWQESA-N 499.655 4.032 0 50 JIAA Cc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 248052318 AVRXFIJLJHDTAG-PAHOUZJPSA-N 456.542 4.312 0 50 JIAA Cc1oc(-c2ccccc2)nc1CC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875287924 GUSZORRMISOPEK-IBGZPJMESA-N 479.544 4.301 0 50 JIAA C=CC(=O)N1CCC(C(=O)N=[S@@](C)(=O)c2ccc(Br)cc2)(c2ccccc2)CC1 2325888986 IWPRFHOJEWDEFL-LJAQVGFWSA-N 475.408 4.179 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 622238 DXUNXFZWDIATHM-UHFFFAOYSA-N 474.966 4.332 0 50 JIAA Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Br)cc1 717781 JHXXLYDNTAPXCZ-UHFFFAOYSA-N 472.290 4.171 0 50 JIAA Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 2781963 BVEZRBOAAZJZHX-QMMMGPOBSA-N 493.355 4.105 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccc(Cl)c(Cl)c2)cc1 6163325 VLRXFQJHGUCNCV-UHFFFAOYSA-N 478.401 4.204 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2F)cc2ncn(CCc3ccccc3)c12 11787036 UPYCEEQSEBSOQO-UHFFFAOYSA-N 478.499 4.072 0 50 JIAA CCOC(=O)N1CCC(N2CCC[C@H](c3nc(SCc4cccnc4)ncc3C)C2)CC1 12161040 YBZJXMZQOXNLMP-FQEVSTJZSA-N 455.628 4.273 0 50 JIAA COc1ccc(-n2cc(CNC[C@@H]3CC(=O)N(C4CC4)C3)c(-c3ccccc3Cl)n2)cc1 12198727 PALJNJMRWZIZIU-KRWDZBQOSA-N 450.970 4.302 0 50 JIAA CCC[C@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(CCc2ccccn2)C1=O 12509116 DJKIIWLLBWPLQF-HHHXNRCGSA-N 494.661 4.208 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)C(C)(C)O)cnc2n1CCc1c[nH]c2ccccc12 14750716 RABVIBUBDUEFLI-OAHLLOKOSA-N 477.565 4.077 0 50 JIAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2 14995078 QNFRBPZEAWGUSD-LJQANCHMSA-N 475.515 4.465 0 50 JIAA CCc1nc2cc(C(=O)N(CC3CC3)C[C@H]3CCCO3)cc(NC(=O)c3ccccc3OC)c2n1C 15006492 YFTIONHPTFHZTI-HXUWFJFHSA-N 490.604 4.428 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)c2ccc(C)cc2)cc1 16346507 CZZHGYYDXUVCBJ-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA CCCN1CCN([C@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 19228521 QGYWJOOVZUQHFU-IBGZPJMESA-N 471.070 4.239 0 50 JIAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1Cl 19908638 USZNDLXQTHJNIQ-UHFFFAOYSA-N 491.202 4.303 0 50 JIAA CCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cc5ccccc5o4)n3)c2C2CC2)CC1 20109701 NUAFOSBQEFZDTC-UHFFFAOYSA-N 456.550 4.121 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)c3ccc(F)cc3)cc12 20539431 UVAPXNJOAMBBSE-HXUWFJFHSA-N 467.541 4.279 0 50 JIAA Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1 49070412 IBPVXAOOVUAOKJ-UHFFFAOYSA-N 490.558 4.195 0 50 JIAA in-vitro CC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1 95537675 LTFVNEZXOPUABB-UHFFFAOYSA-N 460.418 4.330 0 50 JIAA in-vitro CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3ccccc3)C2)c1 170618321 QEKYXXAUFFORTB-HSZRJFAPSA-N 487.578 4.127 0 50 JIAA O=C(NC[C@H]1CCCO1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 226659075 XMLNSBAXTCUXGB-UYAOXDASSA-N 465.981 4.360 0 50 JIAA Cc1ccc(S(=O)(=O)N2C[C@@H](C(C)C)N(C(=O)CSc3nc4cc(C)ccc4[nH]3)[C@H]2C)cc1 245253992 XSXQUSQWWHTEHA-AVRDEDQJSA-N 486.663 4.176 0 50 JIAA CC(=O)O[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@H](C(C)=O)[C@]13C)[C@H](OC(C)=O)C[C@@H]1C[C@H](OC(C)=O)CC[C@]12C 257348427 FMUPNCPXKLFJKC-YZYCDGMVSA-N 476.610 4.249 0 50 JIAA O=C(Nc1nnc(CC2CCCCC2)s1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 728889901 SNGXSPPDCZHYMC-UHFFFAOYSA-N 481.603 4.474 0 50 JIAA C=CC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)ccc1F 1776003742 AVNQZTMSLSEKJH-GOSISDBHSA-N 499.543 4.258 0 50 JIAA CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCN(C[C@H](C)O)[C@@H](CC)C2)cc1 1875325368 MKVHHLAOVSMZRE-ZILHUGDRSA-N 486.660 4.478 0 50 JIAA Cc1c(NC(=O)NC[C@@H](F)c2ccc(Br)cc2)nnn1Cc1ccccc1F 1875337232 UOLYPWPHQNATIP-QGZVFWFLSA-N 450.287 4.369 0 50 JIAA COC(=O)c1cc(F)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2)c1 1875343174 FEQJTGLTMCZOKA-QHCPKHFHSA-N 482.533 4.390 0 50 JIAA CCOC(=O)c1ccc(N2CCCN([C@@H](C)C(=O)Nc3c(C)cccc3C(C)C)CC2)nc1 2325701026 KUKGEHOFHISDTN-FQEVSTJZSA-N 452.599 4.229 0 50 JIAA COc1cc([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc(OC)c1OC 1429637 LAFLNXNKBAZDRB-OAHLLOKOSA-N 463.408 4.063 0 50 JIAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1cccc(I)c1 2942617 KOFXPUOMFDESGW-UHFFFAOYSA-N 494.244 4.260 0 50 JIAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 9971419 RTFOJRGRALJCCD-UHFFFAOYSA-N 489.421 4.496 0 50 JIAA COc1ccc(F)c(C[C@]2(CCC(=O)N(C)Cc3ccc(C(F)(F)F)cc3)CCC(=O)N2)c1 11788890 BTPOARRIOCBAGF-HSZRJFAPSA-N 466.475 4.483 0 50 JIAA O=C1N[C@](c2ccccn2)(C2CCN(C[C@@H]3CC=CCC3)CC2)C(=O)N1CCc1cccs1 11909145 YPWNPPGDTQKWBU-IBVKSMDESA-N 464.635 4.201 0 50 JIAA O=C(Cc1ccc(N2CCC(NCCc3cccc4ccccc34)CC2)cc1)N1CCC(O)CC1 12054472 LDUOMZASYZECKV-UHFFFAOYSA-N 471.645 4.167 0 50 JIAA CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 12247811 BDBUVPSXWMDZOB-UHFFFAOYSA-N 499.055 4.136 0 50 JIAA Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 12466034 JSYHRMXAPHMNKJ-FUHWJXTLSA-N 486.454 4.187 0 50 JIAA CCCNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14745630 ILPZHIXPOAMXFU-OAQYLSRUSA-N 464.566 4.395 0 50 JIAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(Cc1ccc3cccnc3c1)CC2 14883440 WTCXYESPWTXEIX-UHFFFAOYSA-N 497.595 4.253 0 50 JIAA O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12)c1ccccc1 15228934 BYRVROBEZIBBDY-FPOVZHCZSA-N 474.314 4.066 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 22184967 GPNMNAMTOHSTME-UHFFFAOYSA-N 470.522 4.145 0 50 JIAA Cc1cccc(Nc2ccc(N3CCN(C(=O)c4sc(-c5ccccc5)nc4C)CC3)nn2)n1 67622721 CIKGTSCKYJJGED-UHFFFAOYSA-N 471.590 4.318 0 50 JIAA COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C 95616937 NBRBXGKOEOGLOI-UHFFFAOYSA-N 493.585 4.024 0 50 JIAA fda O=C(Nc1cc(F)cc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758837 KEFJPBAWJIEUOC-JOCHJYFZSA-N 484.478 4.063 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12 238882258 CXWXJQNYQRSNIU-IAKHHDKESA-N 484.599 4.315 0 50 JIAA C[C@]1(c2cccc(NC(=O)c3cc(-c4ccccc4)nc4cc(F)ccc34)c2)NC(=O)NC1=O 919748178 DRLXUEJZIOSHML-AREMUKBSSA-N 454.461 4.348 0 50 JIAA Cc1noc([C@@H]2CCN(S(=O)(=O)c3ccc(NC(=O)[C@H]4[C@@H](C=C(Cl)Cl)C4(C)C)cc3)C2)n1 1857799165 POENQSJHTVCOCS-MZMPZRCHSA-N 499.420 4.086 0 50 JIAA C[C@@H](NC1(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CCOCC1)c1ccccc1 1875308361 BSDKUVNURRXRBS-MRXNPFEDSA-N 474.483 4.385 0 50 JIAA Cc1ccc(-n2nc(-c3ccc(CN4CCOCC4)cc3)nc2-c2c[nH]cc(C)c2=O)cc1Cl 1875346996 GWSVMCBMAKFWOU-UHFFFAOYSA-N 475.980 4.392 0 50 JIAA CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C(OC)OC)(c4ccccc43)[C@@H]2C1=O 705202 DSFDHHWJXLGYRR-SIAIGSQXSA-N 469.537 4.255 0 50 JIAA Cc1cc(Br)ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C 2879868 OKJLOYYWHICSME-UHFFFAOYSA-N 488.411 4.106 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 8425276 OWOMUGNOLFTDBP-MRCZTLKWSA-N 487.408 4.414 0 50 JIAA COc1cccc(CN(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)c1 11789041 JDGCXBOXMDLSQU-LJAQVGFWSA-N 470.569 4.249 0 50 JIAA O=C(c1cccc(Cl)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11880550 YOSNLLRJDFHEBD-RUZDIDTESA-N 495.004 4.296 0 50 JIAA C[C@]1(C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11978918 MOQMZTNFFLMECD-RUZDIDTESA-N 487.522 4.275 0 50 JIAA COc1ccc(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cccn1 12028138 DSOGQCRYBVXYJV-UHFFFAOYSA-N 450.602 4.466 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)[C@H]3CC34CCCC4)nc3ccccc23)CC1 12078196 WUHISCLNCZNIQM-OAQYLSRUSA-N 471.605 4.162 0 50 JIAA COc1ccc(OC)c(CC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1 12156338 PSOPRBBGDLUHLR-IBGZPJMESA-N 469.534 4.436 0 50 JIAA Cc1ccc2nc(SCC(=O)N3CCc4c(c(C(=O)NC5CCCC5)nn4CC(C)C)C3)[nH]c2c1 14540416 QZVHTPBHUGGPMI-UHFFFAOYSA-N 494.665 4.073 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCCC(C)C)cc12 14747353 LFXZFJRUURPJFM-UHFFFAOYSA-N 482.581 4.117 0 50 JIAA COc1ccccc1C(=O)N(Cc1cc2c(OC)ccc(OC)c2nc1N(C)C)C[C@H]1CCCO1 14981871 LVFCWGNVTYANHC-LJQANCHMSA-N 479.577 4.148 0 50 JIAA O=C1N[C@@](Cc2ccccc2)(C2CCN(Cc3ccccc3F)CC2)C(=O)N1CCc1ccccn1 20776276 LRJABVZTJIAULX-LJAQVGFWSA-N 486.591 4.209 0 50 JIAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@H]2C1 224759460 VVCWJEDYCKNMKU-ZNOIYHFQSA-N 488.325 4.469 0 50 JIAA CCOc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccccc3NS(C)(=O)=O)C2)cc1 252491195 LIYADZMWSTTZLS-NRFANRHFSA-N 453.520 4.041 0 50 JIAA COCCn1ccc2c(OCC(=O)Nc3cc(C(=O)N4CCCCCC4)ccc3OC)cccc21 263587790 LFICQUJAONTTBB-UHFFFAOYSA-N 479.577 4.330 0 50 JIAA COC(=O)c1ccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1F 2325820246 JPPADLLPDQXHPH-UHFFFAOYSA-N 453.297 4.139 0 50 JIAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 667827 IJEWGTUEZYSIJC-UHFFFAOYSA-N 457.964 4.194 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 674351 SNIQUTRBGHPRMP-UHFFFAOYSA-N 467.385 4.031 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCc1ccco1 1151995 ZKCBFSBMTQMVQA-UHFFFAOYSA-N 451.573 4.328 0 50 JIAA aggregator CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(Br)c1 2851387 OMWCEKLRVGNLST-UHFFFAOYSA-N 469.401 4.106 0 50 JIAA COC(=O)c1sc2cc(NC(=S)NNC(=S)NC3CCCCC3)ccc2c1Cl 2858349 SUAHJASXIPGYIY-UHFFFAOYSA-N 457.046 4.340 0 50 JIAA COC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 2861541 NZFKYRGXNKLOGY-UHFFFAOYSA-N 452.532 4.154 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccs2)cc1 8770241 WYECUYXSNDKZNM-OAQYLSRUSA-N 465.600 4.283 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cccc(Cl)c2)cc1 8857539 RLUGQRUVTCXWLD-UHFFFAOYSA-N 484.021 4.193 0 50 JIAA Cc1oc(-c2ccc(NC(=O)c3cccnc3)cc2)nc1CNC(=O)[C@@H]1COc2ccccc2C1 11880872 UMFSBGIUOKLCQU-NRFANRHFSA-N 468.513 4.165 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c2c(c1)nc(-c1ccncc1)n2C 11909303 NAZYDFFADDOUAI-OAHLLOKOSA-N 477.952 4.365 0 50 JIAA O=C(c1cccc(N2CCCC2=O)c1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 12152613 UVZKPWYFJMOCGU-QHCPKHFHSA-N 485.584 4.466 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2ccsc2)c1=O 12331133 CVZYEGYRDLINCP-NRFANRHFSA-N 493.629 4.301 0 50 JIAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]32)cc1 12450104 RJXCXWUAAXTNEG-KNQAVFIVSA-N 460.496 4.410 0 50 JIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccc(C(F)(F)F)c1)CC2 14743797 LRTFXZHBQDRKHH-UHFFFAOYSA-N 471.523 4.492 0 50 JIAA CC1(C)C[C@@](CCNC(=O)CC[C@]2(Cc3ccco3)CCC(=O)N2)(c2ccccc2)CCO1 14991670 RYSLLPDDQXLPGX-RRPNLBNLSA-N 452.595 4.284 0 50 JIAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2 14999586 OQYOWSQRYPRGDO-FUHWJXTLSA-N 463.603 4.460 0 50 JIAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n32)cc1 16699888 IAARHHGVXZGRME-XSZPGNIMSA-N 490.625 4.319 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3ccno3)ccc2c1NC(=O)Cc1ccccc1F 55253984 YNBYYRIVLPJAMU-UHFFFAOYSA-N 468.510 4.023 0 50 JIAA CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@@H]2C1 100826574 YDJPQFWEOMCSRK-RBUKOAKNSA-N 486.309 4.389 0 50 JIAA CCc1nnsc1C(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 207722983 HHZHBZRMFJUNJB-BUDVTEDQSA-N 466.519 4.267 0 50 JIAA CC(C)(c1ccccc1)c1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239339238 LWSKFMJNUNMGLU-MBJQSHBESA-N 455.554 4.361 0 50 JIAA COc1ccc(CN2CCC(NC(=O)C[C@H](c3ccsc3)n3cccc3)CC2)cc1OC 263586957 AETTTZYOILRQHU-JOCHJYFZSA-N 453.608 4.327 0 50 JIAA COc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2-c2oc(C)cc(=O)c2O)cc1 824692049 YNNAZTBPDLDVFR-UHFFFAOYSA-N 464.474 4.412 0 50 JIAA biogenic COc1ccc2cc1OCCCCN(C(=O)c1ccc(=O)n(C)c1)CCc1c([nH]c3ccccc13)C2 1857705702 RNMJAUMMLBIHKF-UHFFFAOYSA-N 485.584 4.324 0 50 JIAA CCC(=O)N1CCc2cc(C(=O)N[C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3)ccc21 1875255682 SXIRNDTUNDFYMV-NRFANRHFSA-N 469.541 4.313 0 50 JIAA CCOc1cc(S(=O)(=O)Nc2ccc(I)cc2)c(OCC)cc1C 1875325146 RUOKNNSFPMERRX-UHFFFAOYSA-N 461.321 4.198 0 50 JIAA O=C(Cc1ccccc1S(=O)(=O)C(F)F)Nc1nc2c(F)ccc(Br)c2s1 1875354314 DECHGERIYWIRJY-UHFFFAOYSA-N 479.299 4.375 0 50 JIAA CC[C@@](NC(=O)[C@H]1COc2c(Br)cccc2C1)(C(=O)O)c1ccc(Cl)cc1 2325877727 YUQBIUPUCNDPSX-XCLFUZPHSA-N 452.732 4.160 0 50 JIAA CC[C@]1(c2ccc(NCc3cc(Br)c4c(c3)OCCCO4)cc2)CCC(=O)NC1=O 2325885077 ZHVLTDRFBXUOIB-HSZRJFAPSA-N 473.367 4.307 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Cl)cc2)cc1 656117 GSCTZZIKELYMCZ-UHFFFAOYSA-N 454.979 4.429 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)n1 833166 RHQQQCIKXZALBM-RDJZCZTQSA-N 469.394 4.424 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1 1051625 BNSZEAUWRGWEPJ-UHFFFAOYSA-N 468.556 4.450 0 50 JIAA CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 1137630 CGPJQKFWCQQQFD-UHFFFAOYSA-N 471.623 4.277 0 50 JIAA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 1431592 ZBFLTSIXADYJNT-UHFFFAOYSA-N 463.752 4.155 0 50 JIAA COC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 1747444 HDNCEPCIDFXQDD-HNNXBMFYSA-N 468.575 4.455 0 50 JIAA COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CCCn2cc(Cl)c(C)n2)o1 2740952 SWUFZYDETLYSJR-UHFFFAOYSA-N 472.954 4.317 0 50 JIAA CCn1cc(NC(=O)c2ccc(OC)c(COc3ccccc3Br)c2)c(C(=O)OC)n1 2802793 SXEZBQYMRXWOFR-UHFFFAOYSA-N 488.338 4.292 0 50 JIAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 3878212 CNUCKIVEUUBDLN-DVQDXYAYSA-N 472.781 4.197 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8455286 LRLVCIAATUZSJE-WVWKGNOCSA-N 475.957 4.120 0 50 JIAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(NC(C)=O)cc2)cc1 9379925 JZRDYJASFRXWBM-JJIBRWJFSA-N 471.513 4.231 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C(=O)c1cn3c(C)cccc3n1)CC2 11840618 GNQBCQGMYJMNOP-FTJBHMTQSA-N 498.583 4.300 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2cccnc2)C(F)(F)F)c1=O 11912412 KARUFMBXXXPVAN-OAQYLSRUSA-N 478.515 4.312 0 50 JIAA COc1cccc(CC(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1 11972825 PLPVHCBEVQQASG-GOSISDBHSA-N 455.967 4.190 0 50 JIAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)N1 11998116 XAUATBVJHGCSPL-HHHXNRCGSA-N 492.023 4.339 0 50 JIAA Cc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)C3)n1 12048202 MAXZVTPZWIKUFC-DEOSSOPVSA-N 467.573 4.356 0 50 JIAA Cc1cc(C)n(CC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)n1 12150151 YOSVTWYHGBVCEV-HSZRJFAPSA-N 461.562 4.064 0 50 JIAA CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 12157986 UWLVWXSEGFSHAV-HNNXBMFYSA-N 479.499 4.320 0 50 JIAA CC(C)CC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 12382088 TZYCRHGCEHTQTP-UHFFFAOYSA-N 459.015 4.162 0 50 JIAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 15069788 ZZJKPAXJAMERAP-JOCHJYFZSA-N 489.597 4.199 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 16448443 MYMUTGSWYPOEQH-QFIPXVFZSA-N 489.528 4.079 0 50 JIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1(c2ccccc2)CCOCC1)C3 20481968 YKKYCUZYKFFVGZ-JOCHJYFZSA-N 495.689 4.468 0 50 JIAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101197933 QYJOFYKDDSIYAB-YZVOILCLSA-N 453.391 4.494 0 50 JIAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 240886242 IOCVWRUGWPKBAJ-FGTMMUONSA-N 453.612 4.487 0 50 JIAA CC1(C)C=C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccc3c2N1C(=O)C3=O 253495759 QIXWCGZRDTVELE-UHFFFAOYSA-N 455.480 4.233 0 50 JIAA NC(=O)C1CCN(c2nnc(-c3cccc(Br)c3)n2Cc2cccc(Cl)c2)CC1 1875299986 FYTLGNSUEQDAPV-UHFFFAOYSA-N 474.790 4.111 0 50 JIAA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1 1067436 JPMMXUGSFJWCQO-UHFFFAOYSA-N 493.589 4.065 0 50 JIAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)NCCOc1ccccc1 2342264 OLVLERARWIHFPQ-UHFFFAOYSA-N 489.578 4.384 0 50 JIAA O=S(=O)(CN(CS(=O)(=O)c1ccccc1)c1cccc(Br)c1)c1ccccc1 2759306 MXDFEVWXDCYWII-UHFFFAOYSA-N 480.405 4.118 0 50 JIAA CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12 8666654 RVCVRTKVCVPKSD-UHFFFAOYSA-N 477.605 4.068 0 50 JIAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 9762867 HDPHZYYZWRDUNL-MDWZMJQESA-N 476.595 4.175 0 50 JIAA COCCNc1ncnc2sc(C(=O)NCc3csc(Cc4ccccc4)n3)c(C)c12 12040884 KNWBOYSKSMGARF-UHFFFAOYSA-N 453.593 4.035 0 50 JIAA Cc1ccccc1-c1cccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCN3CCCC3=O)C2)c1 12053197 HVBOHSAHGAFVLZ-VPUSJEBWSA-N 459.634 4.487 0 50 JIAA CN(Cc1cccc(OC2CCN(C(=O)c3ccccn3)CC2)c1)Cc1nnc(-c2ccccc2)o1 14990028 OXPNTCOOYUXUMC-UHFFFAOYSA-N 483.572 4.447 0 50 JIAA COc1ccc(CN2C(=S)N(Cc3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 16382921 UFKDEBUTLGDQPV-QHCPKHFHSA-N 477.561 4.361 0 50 JIAA O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 40914745 DRDSZZCLAHXSAE-BQIDRLATSA-N 454.954 4.103 0 50 JIAA in-vitro C[C@H](c1ccccc1)N1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 48555183 LIDBKHGKUNZCOW-WHNXKHBCSA-N 492.626 4.248 0 50 JIAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@H]4[C@@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 242548095 LCJGVSFMDQXVDC-WHMLTVHXSA-N 471.682 4.457 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)N(C)C(=O)c2cccnc2)c1 299762979 OAAVVRCPDGOBOB-VWLOTQADSA-N 474.605 4.271 0 50 JIAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCc1nc(-c3ccccc3)cs1)C2 299778483 GVWYCRHIWXVIDF-GOEBONIOSA-N 482.631 4.355 0 50 JIAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3ccc(F)c(F)c3)CC2)C1=O 729538412 SWVYHUGVRBJFTD-MHZLTWQESA-N 477.511 4.291 0 50 JIAA COc1ccc([C@H](CC(=O)NC[C@H](c2ccco2)N2CCCC2)c2cc3c(cc2O)OCO3)cc1 824654012 AKGUXCDFIYEMOR-RBBKRZOGSA-N 478.545 4.198 0 50 JIAA biogenic O=C(N[C@@H](CC(=O)N(Cc1cccnc1)Cc1ccco1)c1ccccc1)c1ccc(O)cc1 1466156101 AKZYSHFARHNCDD-VWLOTQADSA-N 455.514 4.470 0 50 JIAA CC1=C(CCN2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)C(C)(C)CCC1 1857714113 RPTLTOALYFKVPW-UHFFFAOYSA-N 462.034 4.187 0 50 JIAA CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)C[C@@H](O)C(F)(F)F)sc(C)c1CC 2325874416 LSDWZSKDKBBQIV-QGZVFWFLSA-N 472.529 4.160 0 50 JIAA O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)N1c1ccccc1Cl 949116 HPFMOEFPIPUIFS-UHFFFAOYSA-N 459.070 4.380 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1[C@@H](C(=O)OC)CC2 1744159 XFCGJEZYCMNNFU-SFHVURJKSA-N 465.527 4.422 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 2495103 MZKSLSGNGWQUKR-ZDQFFALBSA-N 468.578 4.260 0 50 JIAA Cc1cccc(CSCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 2991733 XZGQUAYKXVNXHR-UHFFFAOYSA-N 472.607 4.379 0 50 JIAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccccn2)C1 11791399 QFYFZTVPOMGGRZ-HXUWFJFHSA-N 473.573 4.404 0 50 JIAA Cc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)cc1 11882115 KOJPUZWFUZPGPW-UHFFFAOYSA-N 491.705 4.439 0 50 JIAA Cc1ccc(CNC(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)cc1 11910280 FKZDZHXRFPDRFB-UHFFFAOYSA-N 453.502 4.174 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1I 16400679 XMPVHXUGVZWOSG-UHFFFAOYSA-N 457.211 4.119 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)NCc2cnc3ccccc3c2)Cc2ccccc2O1 39461305 SYNSRBLRQBLUSC-HHHXNRCGSA-N 453.542 4.496 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c(C)c3)CC2=O)c1 239274811 ASEBZKKFJKZQKM-UCOZKWQYSA-N 486.568 4.272 0 50 JIAA Cc1csc(SCc2c(C(=O)Nc3cccc(C(=O)NCCC(N)=O)c3)oc3ccccc23)n1 728492328 IHOUGEMPEVUYMY-UHFFFAOYSA-N 494.598 4.348 0 50 JIAA CC(C)[C@@H](NC(=O)OC(C)(C)C)c1noc(-c2cc(Br)cc3nc(O)[nH]c23)n1 1875270656 BIXFJFJWVLBFIN-GFCCVEGCSA-N 452.309 4.303 0 50 JIAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@@H](c3ccc(F)c(Cl)c3)C3CC3)c2)CC1 1875326529 KHOIKCIXHCHOKS-JOCHJYFZSA-N 495.020 4.078 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 637564 WKHAKEJCSXUZDJ-UHFFFAOYSA-N 494.032 4.151 0 50 JIAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cc(C)cn2c1C(=O)c1ccccc1 970613 VCRWUOTZAPLZPS-UHFFFAOYSA-N 461.605 4.155 0 50 JIAA CCOc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1072974 BCRZEDILDRPOLM-UHFFFAOYSA-N 470.547 4.180 0 50 JIAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)N(C)C1=S 1112919 HLPSXBMLXATKLN-BOPFTXTBSA-N 461.381 4.456 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccc(Cl)cc2Cl)cc1 1160883 AXLLELBMRGPJFX-UHFFFAOYSA-N 478.401 4.204 0 50 JIAA O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCN(c2ccccc2)CC1 9191267 GWMIDJKZEFJYTI-UHFFFAOYSA-N 472.976 4.456 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)[C@H](C)c1ccccc1)C2 11785337 WMMFMOBTRJHUBQ-QGZVFWFLSA-N 498.626 4.332 0 50 JIAA COc1cccc(-c2ccnc(-n3ncc(C(=O)NCCN4CCC(c5ccccc5)CC4)c3C)n2)c1 12034968 LPCSUIMOKHUUIZ-UHFFFAOYSA-N 496.615 4.256 0 50 JIAA CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1 14990951 JCFMAPSSSZBGMR-UHFFFAOYSA-N 451.542 4.282 0 50 JIAA Cc1c(C(=O)NC[C@H]2CCCO2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 14992466 MIKGKUHPSJSMAH-LJQANCHMSA-N 466.607 4.069 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1C1Cc2ccccc2C1 20450517 YLXANHHCMBCPQH-FIBWVYCGSA-N 476.624 4.251 0 50 JIAA CCOC(=O)C1CCN([C@@H](c2ccc(C)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852366 QURCIMNIERXITO-IBGZPJMESA-N 466.563 4.429 0 50 JIAA COc1ccc(CN(C(=S)Nc2ccccc2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 100568941 IOPWFRBLZNMHGU-JOCHJYFZSA-N 463.534 4.365 0 50 JIAA O=S(=O)(c1ccccc1)n1cc(I)c2c(Br)cccc21 169725907 GZHSQBLOGFCRNC-UHFFFAOYSA-N 462.106 4.245 0 50 JIAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 245327235 NQPPPVRLHXBNOG-UBFVSLLYSA-N 474.513 4.241 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N3CCC([C@H]4C(=O)Nc5ccccc54)CC3)C2)c1 1318185927 FSQPTDJGSVMVTD-PXDATVDWSA-N 459.590 4.130 0 50 JIAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc2nonc2c1 1875306772 PAFHAQUITFGUJS-FQEVSTJZSA-N 458.337 4.395 0 50 JIAA COCc1cccc(-n2cc([C@H](C)NC(=O)[C@@]3(NC(=O)OC(C)(C)C)CCC(C)(C)C3)nn2)c1 1875337832 GXOFHUREBRMBSW-SSOJOUAXSA-N 471.602 4.065 0 50 JIAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1C 1063491 DGCRFLGXGBPDGU-UHFFFAOYSA-N 456.589 4.414 0 50 JIAA CCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F 1064896 GTKARLRAAHIIHX-OAHLLOKOSA-N 453.457 4.178 0 50 JIAA CCc1c2c(nc3sc(C(=O)NCc4ccc5c(c4)OCO5)c(N)c13)CC(C)(C)CC2=O 1106301 OAVMWGIQQRUALZ-UHFFFAOYSA-N 451.548 4.255 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2 2776596 XZUAAERIEAYVGD-UHFFFAOYSA-N 481.603 4.457 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(F)cc2)cc1OC 2838249 URAYWNLKZXFTOY-UHFFFAOYSA-N 472.538 4.294 0 50 JIAA C[C@@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccccc1)S(C)(=O)=O 2988926 TVQMCLOZJWFLBU-AWEZNQCLSA-N 461.436 4.198 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cccc(Cl)c1Cl 2992917 XFIHTQYMKQQMEQ-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA CN(CCc1ccccc1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)C1 11790583 FEJWSUUTIKCELI-QFIPXVFZSA-N 487.625 4.462 0 50 JIAA O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 13644814 WBQDETLPRQRWAH-UHFFFAOYSA-N 467.577 4.271 0 50 JIAA C[C@@H](CNC(=O)c1cncs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14991235 NLLAEDOLVIAEBF-SFHVURJKSA-N 471.026 4.316 0 50 JIAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 16212963 ZRDLRSRQXLUFEM-GOSISDBHSA-N 481.412 4.420 0 50 JIAA O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCN(Cc2ccccc2)CC1 16393586 DWQDYPQXWVUGDW-UHFFFAOYSA-N 469.994 4.099 0 50 JIAA Cc1ccccc1C(=O)Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1 19989111 DHBCLQRTXFKFGY-UHFFFAOYSA-N 479.584 4.391 0 50 JIAA CN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc3c2Cl)CC1 55450659 DNEQQZJCEXXTEI-UHFFFAOYSA-N 458.271 4.110 0 50 JIAA COc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccc(F)cc1Cl 226336820 SOZXRLQWTIVCOD-GORDUTHDSA-N 461.658 4.170 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C(=O)Nc3ccccc3)[C@H]2CO)cc1OC 257356743 KALSSOWIIRDFPQ-VHFRWLAGSA-N 477.557 4.272 0 50 JIAA O=C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)NCCCn1nnc2ccccc21 1534067575 JEQAMBYLPUESEX-UHFFFAOYSA-N 483.572 4.257 0 50 JIAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccccc2-c2ccccc2)CCCN1 1875240691 GHMXPMYXXHZETH-XMMPIXPASA-N 483.612 4.386 0 50 JIAA O=C(NCc1cc2c(cn1)OCCO2)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302378 NMGQCZDIKGTSLP-XMMPIXPASA-N 491.419 4.357 0 50 JIAA C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)Cc1cccc(N2CCCC2)c1 1875342351 MRIIGZRUGCMHTA-MRXNPFEDSA-N 460.500 4.111 0 50 JIAA COc1ccccc1N1CCC[C@@H](NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)C1=O 2325826593 GISWUWIBDXUYER-SJORKVTESA-N 453.436 4.323 0 50 JIAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc4oc(O)nc4c3)C[C@H]3CCCC[C@@H]32)c1 2325871565 QGQLHHDBWSVGNJ-UTKZUKDTSA-N 451.498 4.138 0 50 JIAA COc1ccccc1CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1055424 XYLAZBZSEFHBHF-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA COC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC 1120597 HDWQQJAIVYCVBR-UHFFFAOYSA-N 486.362 4.213 0 50 JIAA Cc1ccc(N2C(=O)N[C@](NC(=O)c3ccc(Cl)cc3Cl)(C(F)(F)F)C2=O)cc1C 2870385 VEICDQHSNZVUQN-SFHVURJKSA-N 460.239 4.355 0 50 JIAA CN1C(=O)C(=C(Nc2ccc(Cc3ccncc3)cc2)c2ccccc2Cl)C(=O)N(C)C1=O 6456667 KWIWTFUGRAAPRW-UHFFFAOYSA-N 460.921 4.199 0 50 JIAA Cc1cc(CN(C)C(=O)c2sc3ncnc(NC[C@H]4CCc5ccccc5O4)c3c2C)on1 11995620 QDDNMZGAPSSUTK-QGZVFWFLSA-N 463.563 4.374 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 12040348 GDTRRBQWGCKEJX-HXUWFJFHSA-N 474.561 4.023 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 12462234 MPJYNGJEQKTAJF-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccccc1C(F)(F)F)CC2 14535281 AVYRCHKHCRDOSU-UHFFFAOYSA-N 489.538 4.193 0 50 JIAA COc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12 19863524 JGFBCLXRNHVNIY-UHFFFAOYSA-N 454.526 4.349 0 50 JIAA Cc1ccsc1C(=O)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 20451768 XADPHOAXGSBIOK-UHFFFAOYSA-N 451.592 4.005 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(=O)Nc4ccccn4)c3)C2)c1 116587068 HFHAYYOAVHFCHS-OAQYLSRUSA-N 456.546 4.442 0 50 JIAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12 230156959 ALIZKMVZRMLMCZ-JYFHCDHNSA-N 472.980 4.099 0 50 JIAA biogenic O=C1N[C@H](c2ccccc2)[C@H]2[C@H](c3ccccc3)NC(=O)N[C@@]2(c2ccc(Br)cc2)N1 238900513 JCNGEUSSAQRQEZ-SNUACVQDSA-N 477.362 4.326 0 50 JIAA COCCn1ccc2c(OCC(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)cccc21 409415024 RLMQBCVYRWMZMS-UHFFFAOYSA-N 482.378 4.495 0 50 JIAA biogenic Cc1cccc(-n2c(S)nc3cc(C(=O)N[C@@H](C)c4ccc5nc(O)[nH]c5c4)ccc3c2=O)c1C 918599737 AQOCAZQFRCWYDN-HNNXBMFYSA-N 485.569 4.364 0 50 JIAA O=C(C1CC1)N1CCc2ccc(S(=O)(=O)N[C@H](CCc3ccccc3)c3ccccn3)cc21 1875317222 SAVWXJNQQYZYEJ-XMMPIXPASA-N 461.587 4.033 0 50 JIAA CC(C)(C)OC(=O)NCc1cc(CSc2ncnc3c2cnn3-c2ccc(F)cc2)no1 1875352290 AQOSYWWLSJFXFF-UHFFFAOYSA-N 456.503 4.260 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 653146 ZCKGBOJJBSPVOX-UHFFFAOYSA-N 472.950 4.351 0 50 JIAA COc1cc([C@H]2N[C@@H](C(=O)O)CS2)cc(Br)c1OCc1ccccc1Cl 718669 OGGFPBVDAWYNRE-PBHICJAKSA-N 458.761 4.478 0 50 JIAA COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 936854 JVKSGIDDNXKZLH-IBGZPJMESA-N 485.338 4.090 0 50 JIAA Cc1ccc(CNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1163603 NFMQLZNFDQAYMA-UHFFFAOYSA-N 456.995 4.464 0 50 JIAA COC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2411631 XBHGMSPELLCDMX-QFIPXVFZSA-N 455.561 4.304 0 50 JIAA Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cn(CC(C)C)cc(C(=O)N4CCCCCC4)c3=O)nc2c1 11783858 ZSLZESVMJXXRKG-LJQANCHMSA-N 477.609 4.196 0 50 JIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC2(CC[C@H](CNC(=O)c3ccccc3F)O2)CC1 11880292 BIMPLPNDNVGRGI-YLJYHZDGSA-N 474.960 4.217 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1 14543496 KBNUKZOZEQAHCN-NRFANRHFSA-N 462.550 4.148 0 50 JIAA Cc1noc(C)c1CO[C@@H]1CN(Cc2cccn2-c2ccc(Cl)cn2)CC(=O)N(CC(C)C)C1 14748783 XLHZNAZTALUQDK-JOCHJYFZSA-N 486.016 4.016 0 50 JIAA O=C(COc1ccccc1)Nc1ccc(N2CCC(N3CCC(O)(c4cccnc4)CC3)CC2)cc1 20205246 RLVPLVWDIRHNLF-UHFFFAOYSA-N 486.616 4.052 0 50 JIAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101864158 VDCZIIXZVHYTSM-AVYPCKFXSA-N 453.391 4.494 0 50 JIAA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc2ccccc12 138561736 FUKKCRWUMDKAFP-BHDDXSALSA-N 462.347 4.138 0 50 JIAA COc1cc(C(=O)N2CCCN(c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)cc(OC)c1OC 169753112 HHIXVDLHDZIERC-UHFFFAOYSA-N 464.566 4.072 0 50 JIAA CCOc1ccc(CC(=O)N[C@H]2CCCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc1OCC 169753922 FTQHYNJVVRFVIJ-NRFANRHFSA-N 478.593 4.210 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12 241466167 NVFRQJXBFCSRFQ-DXXZMKCOSA-N 496.560 4.393 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 245247536 VAXCKEORIYXHRH-ODAXIHTASA-N 491.881 4.380 0 50 JIAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1ccc3nc(CC(C)C)[nH]c3c1)C=C2 253412467 RBLDULOGHHRCPV-UHFFFAOYSA-N 462.550 4.163 0 50 JIAA biogenic O=C(Nc1nnc(-c2ncc(C(F)(F)F)cc2Cl)s1)NS(=O)(=O)c1ccccc1Cl 261495037 UXUWDHMWXYBFAJ-UHFFFAOYSA-N 498.295 4.436 0 50 JIAA O=C(N[C@H](Cc1cc(O)nc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 382571140 NJRDLYQUUPJEGP-XMMPIXPASA-N 454.482 4.475 0 50 JIAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)c1onc2c1CCCC2 426465352 ZGIYOSWRULQDLJ-UHFFFAOYSA-N 485.544 4.413 0 50 JIAA CC(=O)Nc1cccc(-n2cnnc2S[C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1 495475750 LDTXTNIQBBZCEO-IAGOWNOFSA-N 463.607 4.463 0 50 JIAA CC(=O)N1CCc2cc(-c3cn(C[C@@H](O)CO[C@@H](c4ccccc4)c4ccc(C)cc4)nn3)ccc21 1875352581 MDDDNOYJEVVWEN-UHSQPCAPSA-N 482.584 4.330 0 50 JIAA Cc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(Br)c1 1003229 KTAFZKZKSARATN-UHFFFAOYSA-N 453.749 4.376 0 50 JIAA CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC3(C)C 1078909 GVLRGNMFUXWYAQ-UHFFFAOYSA-N 474.586 4.095 0 50 JIAA COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 1088870 URUFWVAAXYOFNR-UHFFFAOYSA-N 459.527 4.212 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)nc(C)n1 1117248 JPQMQFCUDVLIPY-LFYBBSHMSA-N 487.379 4.309 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(Cl)cc2)cc1 1122092 IZNVHFYVASXYEZ-UHFFFAOYSA-N 466.893 4.461 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1 1219158 KFSUFQQBYUQDRI-UHFFFAOYSA-N 496.585 4.404 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ncn(Cc5cccc(F)c5)n4)c3n2)cc1 2794407 TZCLYVCXJHCKDT-UHFFFAOYSA-N 493.449 4.374 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(Br)cc2)cc1 2981876 CMHGXDOQUVJAOL-UHFFFAOYSA-N 465.413 4.211 0 50 JIAA O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sc3ccccc3c21)NC1CCCC1 8603993 JVWFHMFFYNSDDH-UHFFFAOYSA-N 453.951 4.079 0 50 JIAA COc1cc(OC)cc(C(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)c1 11966828 CVEVLMHALTUBRS-OAQYLSRUSA-N 462.546 4.357 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCCCCC2)c1=O 11997196 JMERPWDPWUSSLQ-JOCHJYFZSA-N 479.621 4.326 0 50 JIAA COc1cc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)ccc1F 12022353 SSHZETHCDJVTNX-UHFFFAOYSA-N 477.580 4.108 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCCCc3ccncc3)c21 12055504 PTSBPBDBHJWRJX-UHFFFAOYSA-N 471.561 4.448 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2csc(C)n2)c2c(c1)ncn2Cc1ccc(F)cc1 12098759 XJEWKDUFVKIZJK-CQSZACIVSA-N 481.553 4.065 0 50 JIAA O=C1CS[C@]2(C(=O)N(CN3CC[C@H](c4ccccc4)C3)c3ccccc32)N1c1ccccc1 12376176 CYRHMXCKSGVZIU-KDYSTLNUSA-N 455.583 4.413 0 50 JIAA Cc1ccc(C(=O)N2CCC(Oc3cccc(CN4CCN(C(=O)c5ccco5)CC4)c3)CC2)cc1 14985777 CXRXIYCZMCXXQO-UHFFFAOYSA-N 487.600 4.230 0 50 JIAA O=C1c2cccc(N3CCN(Cc4ccc5c(c4)Cc4ccccc4-5)CC3)c2C(=O)N1C[C@H]1CCCO1 14996256 LSLHIKJLUVNINW-XMMPIXPASA-N 493.607 4.355 0 50 JIAA O=C(N[C@@H](NCc1ccccc1)C(Br)(Br)Br)c1ccccc1 15636948 JDFPCWDYZRTUTD-OAHLLOKOSA-N 491.021 4.371 0 50 JIAA CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15721297 JOOIZTMAHNLNHE-NRFANRHFSA-N 454.523 4.283 0 50 JIAA biogenic O=C(Cc1ccc(N2CCC(N3CCN(Cc4cccs4)CC3)CC2)cc1)NCc1ccccc1 19758600 FXFDTRHDRUZADV-UHFFFAOYSA-N 488.701 4.394 0 50 JIAA CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20218851 PXTHRDHTBQTDON-UHFFFAOYSA-N 491.657 4.265 0 50 JIAA COCCN(Cc1cc2ccc(SC)cc2nc1N1CCOCC1)C(=O)c1ccccc1OC 20449350 BTIUHLCTVSUCFI-UHFFFAOYSA-N 481.618 4.091 0 50 JIAA COc1ccc2c(ccn2CC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c1 1775970609 ADUXLCNJTWSWON-HSZRJFAPSA-N 453.542 4.206 0 50 JIAA O=C(N=c1ccn(Cc2ccsc2)[nH]1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 1875255726 UOMBUEVANYCLTF-QFIPXVFZSA-N 476.989 4.274 0 50 JIAA Cc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(C)C)cc1Br 1875323124 YFFKGQGVXJCOLF-UHFFFAOYSA-N 478.412 4.480 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1O 1122270 UXJAPSRZDWQTLQ-QHCPKHFHSA-N 452.304 4.162 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nnc2-c2cccnc2)cc1 1308195 DPLVUZLOIYWELD-UHFFFAOYSA-N 488.573 4.417 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1 8809336 GDYLTXCABJRKHX-GANRHZMWSA-N 479.410 4.167 0 50 JIAA COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccc(F)cc1 9296073 GFTSAKLUNIRGDU-SXGWCWSVSA-N 465.344 4.205 0 50 JIAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)C2 11813440 MUHJRLJUUDZVCQ-UHFFFAOYSA-N 498.963 4.400 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2ccccn2)(c2ccccc2)C(=O)N1Cc1cccs1 11913613 FPTDTQPCNRKGFL-HOFKKMOUSA-N 473.598 4.484 0 50 JIAA Cc1nc(N2CCC(C(=O)N(C)Cc3nc(-c4ccncc4)no3)CC2)nc2ccc(C(C)C)cc12 12134246 LWYFPUVYTNAYBF-UHFFFAOYSA-N 485.592 4.382 0 50 JIAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14745411 RKZXOMPDAVJABS-IBGZPJMESA-N 481.691 4.205 0 50 JIAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 35862922 GLVKZFSODHMMEG-NRFANRHFSA-N 471.673 4.440 0 50 JIAA C=COCCONC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1F 214480160 KMJNEXZZHQIVEF-UHFFFAOYSA-N 467.270 4.179 0 50 JIAA Cc1cc(C)n(-c2ccc(-c3nc([C@H]4CC(=O)N(C)C4)n(-c4ccc5ccccc5c4)n3)nc2)n1 1875349460 YDEPSYQXWCCCNG-NRFANRHFSA-N 463.545 4.231 0 50 JIAA COc1cc(CN2CC[C@H](NC(=O)N3CCCN(c4cccc(Cl)c4C)CC3)C2)cc(OC)c1 2325826445 BIRLKBIKKYZPHR-NRFANRHFSA-N 487.044 4.162 0 50 JIAA O=S(=O)(NC[C@@H](O)c1cccc(OCc2ccccc2)c1)c1c(O)cc(Cl)cc1Cl 2325860879 XYPQQCUTMZTATI-HXUWFJFHSA-N 468.358 4.290 0 50 JIAA NC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 956411 IFOCYZWVGPNKEK-QFIPXVFZSA-N 495.560 4.360 0 50 JIAA Cc1c(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cnn1C 2776071 DPZVKMNSMQQAJX-DOTOQJQBSA-N 452.868 4.169 0 50 JIAA CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1C 3105454 RGPFQIHTXOJFGF-UHFFFAOYSA-N 473.986 4.180 0 50 JIAA CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 8662681 RQLXPZILFTUPQE-QGZVFWFLSA-N 474.648 4.094 0 50 JIAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnn3cccnc23)CC1 12038653 MDEFCERKUWAHTJ-HSZRJFAPSA-N 473.602 4.027 0 50 JIAA COc1cccc([C@]2(CC(=O)N(C)Cc3nc4ccccc4s3)CC(=O)N(C3CCCC3)C2=O)c1 12039580 FYFYRXBBLZSCTN-MHZLTWQESA-N 491.613 4.293 0 50 JIAA O=C(CC1=CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12247378 MKKBASUYJXJMQV-MHZLTWQESA-N 492.645 4.262 0 50 JIAA O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2 239165279 NUZUQBQXNZGNAY-XAMWDVODSA-N 467.591 4.027 0 50 JIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1cccc(Br)c1)CC(=O)O3 253401897 FXLCZFATGITQEB-SFHVURJKSA-N 484.346 4.236 0 50 JIAA COc1ccc(CCNC(=O)C[C@H](c2ccc(OC)c(O)c2)c2c(O)c3ccccc3oc2=O)cc1 253470811 FVXIEVOWRIOYGI-OAQYLSRUSA-N 489.524 4.102 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](CN3CCCCC3)[C@H]2CO)cc1OC 261361545 PBNSELWGKLWQNA-ZVUIFXONSA-N 455.595 4.120 0 50 JIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)C1=O 824307303 FZFXRJGUUBENDO-GDLZYMKVSA-N 480.568 4.494 0 50 JIAA COc1ccc(NC(=O)CC[C@@H]2CN(Cc3ccccc3Cl)CC[C@@H]2N2CCOCC2)cc1 1076115364 VPIPQWLDKLQNNT-BWKNWUBXSA-N 472.029 4.290 0 50 JIAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)N[C@@H]2CCc3ccccc3NC2=O)OCO4)cc1 1857526330 ARZAILABCHTOBV-JOCHJYFZSA-N 484.508 4.449 0 50 JIAA Cc1ccc(Cl)cc1C(=O)NC[C@@H]1CCN(C(=O)c2ccnn2-c2ccccc2)C[C@@H]1C 1875326701 IJANIQFFNFWDLL-OALUTQOASA-N 450.970 4.362 0 50 JIAA O=C(c1ccc2ccccc2c1)N1CCCC[C@@H](C2CN(C(=O)c3cncc4nc[nH]c34)C2)C1 1875360626 JWFBVQZSIJXTEC-OAQYLSRUSA-N 453.546 4.126 0 50 JIAA NCc1cccc2c1CCCN2CC(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 2325849074 DIQZGYLANVXXFG-WEVVVXLNSA-N 469.585 4.416 0 50 JIAA COc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 647755 AJBKLNUTLSBATH-UHFFFAOYSA-N 484.574 4.163 0 50 JIAA O[C@H](COc1ccc(I)cc1)Cn1c(C(F)(F)F)nc2ccccc21 1154690 RTRCQPUZXNAUGA-LBPRGKRZSA-N 462.209 4.100 0 50 JIAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccco1 1162782 XTLNSVIOMKZGME-UHFFFAOYSA-N 453.347 4.094 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C2CCCCC2)c(C)c1 2848407 WDWVLNJZBLNMQB-UHFFFAOYSA-N 458.580 4.303 0 50 JIAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1 8589916 LKMPVSRBWBYJOD-OAQYLSRUSA-N 497.349 4.111 0 50 JIAA CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)cc1 9225809 NSNBVRRMMNKAPK-UHFFFAOYSA-N 491.613 4.319 0 50 JIAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCC(F)(F)F)c21 11784639 ODOWDAGDYIPEAD-QGZVFWFLSA-N 452.477 4.236 0 50 JIAA COc1cc(NC(=O)c2cc(NCc3cc(C)ccc3C)cc(S(=O)(=O)N(C)C)c2)cc(OC)c1 14532150 FJEYSLWAHCRDBM-UHFFFAOYSA-N 497.617 4.435 0 50 JIAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2cccc(OC)c2)C3)cc1 14537307 RDWWUFMQGVMBTM-UHFFFAOYSA-N 474.605 4.179 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)N(C)C(=O)c2ccn(C)n2)c1 14880175 VLAJOXSXRKCVFA-HSZRJFAPSA-N 480.653 4.033 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C1CC1 14988044 QFAZQGAXEDEMCH-UHFFFAOYSA-N 488.636 4.118 0 50 JIAA COc1ccc(CN(Cc2cc3cc4c(cc3nc2N(C)C)CCC4)C(=O)c2cnsn2)cc1 20600302 PFGILRJYQMVFNQ-UHFFFAOYSA-N 473.602 4.492 0 50 JIAA CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 98050700 ZNKMCQRFDSVZAX-DFLSAPQXSA-N 464.558 4.106 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 252517774 QVQZBZKNTZZNHW-YDSTWLSQSA-N 490.774 4.386 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc3c(c2)OCO3)cc1OC 263585864 NITPMFNFSKIJGG-OAHLLOKOSA-N 488.448 4.353 0 50 JIAA biogenic CC(=O)NC1CCN(c2nnc(-c3ccccc3Cl)n2CCc2cc(C(F)(F)F)ccn2)CC1 1706030135 NZWXXNVPUVVRMR-UHFFFAOYSA-N 492.933 4.360 0 50 JIAA COc1cc(C(=O)N2CCN(c3cccc4cnccc34)C(=O)C2)ccc1OCc1ccccc1 1875362858 WKMWLKUEVGBBBA-UHFFFAOYSA-N 467.525 4.311 0 50 JIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCSCC4)c(Cl)c3N2)cc1OC 867124 MWAZCAQGTUFNDI-SWLSCSKDSA-N 490.935 4.403 0 50 JIAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(OC)c1 1050989 OUZSKAAABNEYMX-VWLOTQADSA-N 496.357 4.474 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 1172957 UUMLVWQERHGTDJ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1174361 LQFJKMXEYJRMJV-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc([C@@H]2OC(=O)N(Cc3ccc(OC)c(OC)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1423027 MJZDTEFNQVJEPP-AZGAKELHSA-N 465.502 4.260 0 50 JIAA Cn1c(=O)c2c(nc(Oc3ccc(C4CCCCC4)cc3)n2Cc2ccccc2F)n(C)c1=O 1425465 TWRUJZLLDCWEPV-UHFFFAOYSA-N 462.525 4.461 0 50 JIAA CCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)ccc1Br 1430697 YJRYWIFTNFABDT-UHFFFAOYSA-N 451.386 4.467 0 50 JIAA Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2cccc(F)c2)cc1 9380776 FWCBAFCKMFIIHL-HSZRJFAPSA-N 487.578 4.046 0 50 JIAA CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11784483 XSJOEYHWOVOKGQ-AREMUKBSSA-N 496.970 4.343 0 50 JIAA Cc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3cccc(N4CCCC4=O)c3)O2)CC1 12055391 LNILAAKWDFQVGD-VWLOTQADSA-N 461.606 4.065 0 50 JIAA COc1ccccc1CC(=O)NC[C@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 12157189 BTSGEIDQBWBTTI-QGZVFWFLSA-N 455.967 4.190 0 50 JIAA CN(CC[C@@H]1CCCCO1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12163857 MAUMFARQXDLDJR-UQBPGWFLSA-N 461.002 4.087 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)Cc3cccc(C)c3)CC2)[C@H]1OCc1ccccn1 12167111 UHCAVQSTRGAHML-WDYNHAJCSA-N 483.612 4.269 0 50 JIAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc3ccccc13)CC2 14978406 LNSGMNVMRLJMDW-OAQYLSRUSA-N 453.590 4.300 0 50 JIAA COc1ccc2ccccc2c1CNC(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 14992900 ZPKQPFXSOJQDOG-UHFFFAOYSA-N 481.552 4.205 0 50 JIAA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2cccs2)C(=O)N1c1ccc(N2CCOCC2)cc1 136535186 KWYHBBKNDPGSTP-RJGXRXQPSA-N 495.988 4.289 0 50 JIAA CC1CCC(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)CC1 169765367 NLJAGJFICYYWCP-WJXHAUQLSA-N 485.028 4.355 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@H]3c3nc4ccccc4s3)C2)cc1 247919184 NRVMSDZOKORTDV-UWJYYQICSA-N 485.631 4.069 0 50 JIAA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(C(F)(F)F)cc(=O)oc12 1848442564 ASIAZIRNBXLIRT-INIZCTEOSA-N 499.441 4.474 0 50 JIAA O=c1c(-c2nc(-c3cnn(Cc4ccccc4)c3)nn2[C@@H]2CCSC2)cccn1CC(F)(F)F 1875348094 WYPOJOWQLDMBEZ-GOSISDBHSA-N 486.523 4.259 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 857986 QBQFRTHCOGUHAI-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA O=C(Nc1ccc(I)cc1C(=O)NCCc1ccccc1)c1ccco1 1122321 PNHHHSBXIFAJLM-UHFFFAOYSA-N 460.271 4.109 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2ccccc2)cc1 2860682 HYOPKBLHRZBZFM-UHFFFAOYSA-N 452.576 4.450 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 2964885 OYLAUZQRTIIRIT-UHFFFAOYSA-N 472.950 4.345 0 50 JIAA CN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C/C=C/c3ccccc3)CC2)C1=O 12040389 UWULJHTUKOTJCN-FIAZFDOBSA-N 492.639 4.036 0 50 JIAA Cn1c(C2CCC2)nc2cc(C(=O)NCc3cccc(-n4cccn4)c3)cc(NC(=O)[C@@H]3CCCO3)c21 12156783 KRGTXHZQGREGAJ-DEOSSOPVSA-N 498.587 4.074 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2)cc1 13896518 FMKJNLNEZGRFHF-UHFFFAOYSA-N 493.585 4.009 0 50 JIAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2CCc2c(C)[nH]c3c(F)cc(F)cc23)cc1 14996441 UACJWGGSNHJKDL-HXUWFJFHSA-N 469.532 4.255 0 50 JIAA COCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(OC(F)(F)F)c1)C3 20779149 BEQVQMHKGAZZSO-HNNXBMFYSA-N 467.513 4.040 0 50 JIAA NC(=O)[C@H]1CCCN(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)C1 39455573 BMGDFANPXOHSPS-QHCPKHFHSA-N 462.638 4.204 0 50 JIAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c1C 64120716 ONMFNJKQGCQNBW-HHHXNRCGSA-N 499.655 4.032 0 50 JIAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c(OCc2ccc(Cl)cc2)c[nH]1 218214998 FJTFENORDQYQNS-UHFFFAOYSA-N 451.954 4.002 0 50 JIAA Cc1nc2ccccn2c1-c1nnc2sc(-c3ccccc3I)nn12 227142885 GERGEQIGUQGYQS-UHFFFAOYSA-N 458.288 4.081 0 50 JIAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O 229894020 UOMKNIOOXOCHDJ-IPRDPGLQSA-N 470.356 4.041 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239402598 QVAXQHPOXLYNKN-POHNSKBLSA-N 463.331 4.259 0 50 JIAA COc1cc(OC)c2cc(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)n(C)c2c1 1775968594 XQGZBGLZZPMGEE-OAQYLSRUSA-N 483.568 4.365 0 50 JIAA CN(CCCOc1ccccc1CN=c1nc(O)c2cnn(-c3ccccc3)c2[nH]1)C1CCCC1 1875333774 LHONZWDBPBKJHD-UHFFFAOYSA-N 472.593 4.198 0 50 JIAA COc1ccc([C@H](C(=O)N2CC[C@H](c3cn(C[C@H]4CCC(=O)O4)nn3)C23CC3)C2CCCCC2)cc1 1875343916 YFLHISAPJCRVQA-JQYIIUTOSA-N 492.620 4.205 0 50 JIAA C[C@@H](Cc1cn(C)c2ccc(F)cc12)NC(=O)c1sc2ccccc2c1CS(C)(=O)=O 2325862242 NVNXLYVQUGSGKX-AWEZNQCLSA-N 458.580 4.438 0 50 JIAA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)N[C@H]2CCN(c3ccccn3)C2)c1 2325874472 NRLWPYMYCCXTMM-NRFANRHFSA-N 479.378 4.034 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Cl)cc2)cc1 660545 VOSJYCRWLDZDJZ-UHFFFAOYSA-N 470.978 4.129 0 50 JIAA Cn1c(Oc2ccc(Cl)c3cccnc23)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C 1127239 PSRIOANAKXNIIE-UHFFFAOYSA-N 482.327 4.129 0 50 JIAA COc1ccc(CNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1173735 MNYUTTNVGTWSGS-UHFFFAOYSA-N 478.492 4.226 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2)cc1OC 1231178 VWRGKMGHHQSKPT-UHFFFAOYSA-N 474.966 4.187 0 50 JIAA COc1ccc(CCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 2814873 WUBBQPPVGRLFAM-UHFFFAOYSA-N 496.629 4.183 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Cl 2827047 RSMIQAHUVPQWSH-UHFFFAOYSA-N 465.000 4.089 0 50 JIAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4nc5ccccc5n4C)CC3)C2=O)cc1 14540044 RTWGCAWPYIIJTN-UHFFFAOYSA-N 489.620 4.037 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccoc3)C2)n1 14991974 QJLGSPDHURSGKY-INIZCTEOSA-N 455.511 4.161 0 50 JIAA CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21 19851861 KTNCDUBPCAFXIO-UHFFFAOYSA-N 451.567 4.460 0 50 JIAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1 55496543 YIXKWRRUVCLCCE-UHFFFAOYSA-N 460.559 4.261 0 50 JIAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257347714 RFZCMKPXTUDQSE-HAWXWDEVSA-N 480.642 4.328 0 50 JIAA COc1ccc2c(c1)CCc1c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)n[nH]c1-2 263585628 KWIHENJVZHCISJ-HUGNGJMYSA-N 458.606 4.219 0 50 JIAA biogenic Cc1ccc(Br)c(NS(=O)(=O)c2cccc(-c3nc(Cc4ccno4)no3)c2)c1 2325849881 CZDWHMUWOCLUPS-UHFFFAOYSA-N 475.324 4.187 0 50 JIAA CN1CCN(C)[C@@H](CNC(=O)c2cc(/C=C/c3cccs3)nc3ccc(Br)cc23)C1 2325855505 DBQURQMAEQGFNF-DKFQHHCZSA-N 485.451 4.205 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 1074358 BQJKQSOQIHDXOU-UHFFFAOYSA-N 458.543 4.181 0 50 JIAA CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1141496 AHYUFLZRMRPXMS-UHFFFAOYSA-N 483.565 4.046 0 50 JIAA Cc1ccccc1N1C(=O)/C(=C\Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2C1=O 1210544 DWMQGAMQFMYHNZ-QJOMJCCJSA-N 464.525 4.433 0 50 JIAA COc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 2982991 RIXKJTAYGISHJN-UHFFFAOYSA-N 470.616 4.107 0 50 JIAA COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8737908 UMWBOTVUSAMJQW-QFIPXVFZSA-N 466.925 4.010 0 50 JIAA COc1ccc(OC)c(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 9191303 SRBZGDOWXRRKAV-UHFFFAOYSA-N 454.548 4.231 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)C[C@H]3Cc4ccccc4O3)CCC(=O)N2)c2ccccc12 11998053 QMWNSCMNHYIVAN-KPURRNSFSA-N 472.585 4.282 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cccc(OC)c3)n2)c1C1CC1 12037688 XLKIFZSEURTJBW-UHFFFAOYSA-N 462.598 4.019 0 50 JIAA O=C(/C=C/c1cccc(F)c1)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1 12098347 ISZFKMGTYOTRFH-RJRNSMGGSA-N 452.555 4.066 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3occc3C)CC2)[C@H]1OCc1cccnc1 12208387 SLXZONJGKKLKHZ-RSXGOPAZSA-N 473.573 4.323 0 50 JIAA COC(=O)c1sc2nc(CN3CC[C@@H]4CCCC[C@H]4C3)ccc2c1NC(=O)c1cc(C)nn1C 12242979 ADYRXZPKKOYGKD-IRXDYDNUSA-N 481.622 4.389 0 50 JIAA Cc1cc(C)n(CC(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)n1 14882722 UMNDZMPMEYAPGJ-UHFFFAOYSA-N 487.560 4.187 0 50 JIAA C[C@H](Cc1cccnc1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 14988760 ROFODPRXZOZFLX-QGZVFWFLSA-N 450.546 4.061 0 50 JIAA CCN(CC)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccccc1 16448324 LCCFQVCPNZTARA-UHFFFAOYSA-N 460.397 4.168 0 50 JIAA COc1ccc(NC(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)c(OC)c1 67621936 DABNDALVGFWJRZ-UHFFFAOYSA-N 462.554 4.208 0 50 JIAA O=C(NCc1cccc(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758588 FOJUZSHURJJDFV-QHCPKHFHSA-N 496.970 4.116 0 50 JIAA COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253403807 HLLBNIDNUZBTGM-OAQYLSRUSA-N 498.535 4.388 0 50 JIAA biogenic COc1cc([C@H](CC(=O)NCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253470743 CGMUPYAZZWPWKA-IBGZPJMESA-N 491.471 4.213 0 50 JIAA Cc1ccc(C)c(N2CCN(C(=O)C[C@]3(c4ccc(-c5ccccc5)cc4)CC(=O)N(C)C3=O)CC2)c1 299782941 IGNLUQFKQRNYIX-HKBQPEDESA-N 495.623 4.336 0 50 JIAA Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(C)c1 488137798 HCJCPJQNBPPKIA-HSZRJFAPSA-N 495.626 4.258 0 50 JIAA O=C1N[C@H](c2cccc(OCc3ccc(F)cc3F)c2)Nc2ccc(N3CCOCC3)cc21 877849947 XQYRJESVGWCYMK-XMMPIXPASA-N 451.473 4.235 0 50 JIAA O=S(=O)(Cc1ccccc1CN1C[C@@H]2CNC[C@]2(CCc2ccccc2)C1)c1ccccc1 1772808507 RYWBMNDZAHHMIE-XTEPFMGCSA-N 460.643 4.315 0 50 JIAA COC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCCC2 845148 ZTHQERKOHFCJRC-UHFFFAOYSA-N 480.306 4.338 0 50 JIAA CN(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 1064653 LTSVMSJVJKLGHC-UHFFFAOYSA-N 459.365 4.375 0 50 JIAA COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1 1117585 ROJPXDCAORKZMQ-UHFFFAOYSA-N 458.308 4.175 0 50 JIAA CC(=O)Nc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 1148761 BKILUVYIWOFTQK-UHFFFAOYSA-N 465.575 4.480 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1194061 LWSZTJDTYUQCIT-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA O=C(Nc1cccc(Br)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 1230434 SBZAVBSIMKZPOF-UHFFFAOYSA-N 494.194 4.029 0 50 JIAA CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1 2875520 VRSPDISYLAOGLT-UHFFFAOYSA-N 458.967 4.001 0 50 JIAA COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(F)c2)cc1 9846553 TXUPYMADHCANBY-QFIPXVFZSA-N 493.466 4.118 0 50 JIAA COc1ccc(CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cc1 11782338 XCPWGVNHJWAJQN-ZHACJKMWSA-N 475.614 4.307 0 50 JIAA COc1cccc(C[C@@]2(CCC(=O)N3CCC[C@H](COc4cccc(C)c4)C3)CCC(=O)N2)c1 11841934 JLFVCNOBGFDYTA-FIPFOOKPSA-N 464.606 4.293 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CCc2ccc4c(c2)OCO4)O3)n1 11998355 DYKKLOSUBFDLBB-QGZVFWFLSA-N 483.977 4.300 0 50 JIAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2scc4c2CCCC4)C3)no1 12029112 MHAGPBYGTLDTIG-UHFFFAOYSA-N 464.591 4.009 0 50 JIAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)c1ccsc1)CC2 12197093 DFLNHIHHAUGFNQ-RPBOFIJWSA-N 476.598 4.187 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3csc(C)n3)C2)n1 14987296 SADUQGQIJFXNBM-MRXNPFEDSA-N 486.594 4.333 0 50 JIAA CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)OC)c2)cc(OCC)c1OCC 16688387 DTGXGTVYLOWOFM-UHFFFAOYSA-N 480.970 4.450 0 50 JIAA CC(C)CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 20263015 KBQHLDYVMGKGBE-UHFFFAOYSA-N 458.657 4.497 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2 20914633 PASQWJBVSAROBS-HXUWFJFHSA-N 461.488 4.075 0 50 JIAA CCn1c(COc2ccccc2C)nnc1SCC(=O)N[C@@H]1COc2ccc(Cl)cc21 45068276 DGFPHJCDFPTACY-QGZVFWFLSA-N 458.971 4.181 0 50 JIAA C[C@H](O)c1cc2c(cc1NC(=O)c1cnn3c1N[C@H](c1ccco1)C[C@H]3C(F)(F)F)OCO2 101956340 PUIFCMSZCUVAIO-KCJDHBRGSA-N 464.400 4.171 0 50 JIAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 239306154 GMQDYIHOAXBONP-LFSCOCTRSA-N 464.326 4.073 0 50 JIAA CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)CC1 299802537 YVBBGVXXIHUXLB-UHFFFAOYSA-N 458.562 4.299 0 50 JIAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCC[C@H]([C@@H]2C[C@@H](N)CCO2)C1 1775988832 LNHQCLROOMUEEJ-HOIFWPIMSA-N 465.425 4.083 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1056742 BWLFKQNKDYZOMT-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC 1145178 OWESETQYCZQFPP-UHFFFAOYSA-N 487.936 4.079 0 50 JIAA CCCOc1cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)ccc1OC 2844782 ZLYOIIZUPIYTJV-YBEGLDIGSA-N 463.271 4.433 0 50 JIAA Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2s1 8607277 QFEWTXKXGILDTL-UHFFFAOYSA-N 483.933 4.092 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1C 9235331 MLLBEDULIOBUTH-UHFFFAOYSA-N 483.775 4.343 0 50 JIAA CC(=O)c1cc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)cs1 14881361 LSXLLHSZELZNGM-GOSISDBHSA-N 480.590 4.124 0 50 JIAA Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)c2c(C)nn(C)c2n1 20606317 QVSVHWPSKJBDHM-UHFFFAOYSA-N 486.555 4.239 0 50 JIAA Cc1cccc(C[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1 169820105 KZCRCZIQXAGAPO-UHFFFAOYSA-N 455.189 4.247 0 50 JIAA CSCC[C@@H](NC(=O)Cc1c(-c2ccc(Cl)cc2)n[nH]c1C)c1nnc2ccccn12 206253313 NYPYIXWXEOJNNU-GOSISDBHSA-N 454.987 4.234 0 50 JIAA Cc1cccc(CCNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1 1775953566 JEFRWEYPCWLSON-RQNOJGIXSA-N 456.652 4.364 0 50 JIAA C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1 1875335320 BMERKEHAKXSXJQ-HXUWFJFHSA-N 467.683 4.122 0 50 JIAA COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 1146330 GYBJTZXRQMQZIB-UHFFFAOYSA-N 463.519 4.141 0 50 JIAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2ccc3c(c2)OCO3)cc1OC 2846588 FWPZGTYLQBSQJB-IZZNHLLZSA-N 461.514 4.315 0 50 JIAA CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)c1ccc(OC)cc1 2879964 FWWYKVPZZMOUSE-UHFFFAOYSA-N 458.971 4.425 0 50 JIAA O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccco1 2881338 BWLBGMMBRBGGPN-UHFFFAOYSA-N 468.966 4.022 0 50 JIAA CN(c1ccccc1)c1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)cc1 11785462 PEUISFGTNCEVTE-VWLOTQADSA-N 473.621 4.132 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(C=O)CC2)c2n1-c1ccccc1S[C@@H](c1ccccc1Cl)C2 11814481 JTJHXVMSEAHDJY-XMMPIXPASA-N 494.016 4.103 0 50 JIAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1ccc2c(c1)OCO2 12040768 YCPZOJVFQAPFEI-NDEPHWFRSA-N 456.542 4.370 0 50 JIAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cc(C)cs3)cc(-n3cnnn3)c2)CC1 12135889 ABXPHUNPYZMMLK-UHFFFAOYSA-N 474.590 4.060 0 50 JIAA Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 15005392 UYMDLUFKHVUGEQ-QHCPKHFHSA-N 488.581 4.422 0 50 JIAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1C[C@@]3(C)C[C@H]1CC(C)(C)C3)C2 299773914 GBDDOMRNXRWYCR-FENDNCTDSA-N 455.580 4.469 0 50 JIAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1 409413611 OJGAXOHRFDGXJB-JOCHJYFZSA-N 472.932 4.422 0 50 JIAA CC1(C)CC[C@@H](NC(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)c2ccccc21 477545248 VHLOAADEVGJGHL-RUZDIDTESA-N 498.631 4.302 0 50 JIAA CN1C(=O)c2cccc3c(S(=O)(=O)N4C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C4)ccc1c23 1875308993 LYHWBBMSXWMNKN-PHIMTYICSA-N 466.403 4.181 0 50 JIAA COC(=O)c1cc(NC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)OC(C)(C)C)ccc1Cl 1875309157 UVUXJBKZRBAFDJ-TZIWHRDSSA-N 487.984 4.090 0 50 JIAA O=C1CN(c2ccc(C(F)(F)F)cc2NC(=O)NCc2cc(-c3ccccc3)ns2)CCN1 1875337226 UMTNXGNHWQPHPG-UHFFFAOYSA-N 475.496 4.087 0 50 JIAA O=C1[C@@H]2CN(C(=O)C3(c4cc(Cl)cc(Cl)c4)CC(F)(F)C3)C[C@@H]2C(=O)N1Cc1ccccc1 1875347473 VLQHLLDGLYKBQB-KDURUIRLSA-N 493.337 4.304 0 50 JIAA O=C(N[C@@H](CCO)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861137 GSQOJFINPXEGEI-SANMLTNESA-N 463.541 4.395 0 50 JIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c1 649078 FLESHCSILDTZDX-UHFFFAOYSA-N 494.454 4.468 0 50 JIAA O=C(c1cccc(COc2cccc(Br)c2)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 654258 POERTGWZFFDIJZ-IBGZPJMESA-N 475.236 4.449 0 50 JIAA CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1 1116099 HOCKXFLBZQCAEK-UHFFFAOYSA-N 493.335 4.272 0 50 JIAA O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NC(=O)c2cccc(Br)c2)cc1 2841774 UOYPHEAICPGVSJ-LJQANCHMSA-N 467.319 4.271 0 50 JIAA CCN(CC)CCC(=O)N1CCC[C@@H](c2nc(SCCOC)ncc2-c2cccc(OC)c2)C1 11970071 XZTNZOKJOUNICH-OAQYLSRUSA-N 486.682 4.329 0 50 JIAA Cc1nc(N2CCC(C(=O)N[C@H](C)c3ccccc3Cl)CC2)nc2cc(S(C)(=O)=O)ccc12 12051361 RCMKOZNVRVRQKX-OAHLLOKOSA-N 487.025 4.089 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12164024 MKMLVUVRZZOBSC-AMGIVPHBSA-N 469.626 4.106 0 50 JIAA Cc1c(C(=O)NCCOC(C)C)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12199651 NEKQIRLRZLMOEK-UHFFFAOYSA-N 468.623 4.315 0 50 JIAA O=C(CCC1CCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12242724 YDCDATIXPOSSIT-HHHXNRCGSA-N 494.661 4.342 0 50 JIAA COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1 13829339 LCFUJBSKPDPGKO-UHFFFAOYSA-N 471.604 4.126 0 50 JIAA in-vitro Cc1ccccc1[C@]1(CC(=O)N2CCCC[C@@H]2c2nccn2C)CC(=O)N(Cc2ccccc2)C1=O 14982351 YNZZSBKUFMTVCH-GIGWZHCTSA-N 484.600 4.069 0 50 JIAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCCc2c[nH]c3ccccc23)c1=O 15002806 ZHZLVZIQPJYQEB-UHFFFAOYSA-N 462.594 4.336 0 50 JIAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 169759062 LYOYCWODSLIZOT-QGZVFWFLSA-N 454.284 4.038 0 50 JIAA COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c21 253406057 IRTIYLVICVTCJE-LJQANCHMSA-N 456.450 4.453 0 50 JIAA biogenic COc1ccc([C@@H](CC(=O)NCCC(=O)Nc2nccs2)c2ccc3cccnc3c2O)cc1 1776111314 NPMGWPLCPWWXQK-HXUWFJFHSA-N 476.558 4.073 0 50 JIAA COc1cc(-c2nc(-c3c(Cl)nc4sccn34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526861 CSIKBIXJGNPFSQ-UHFFFAOYSA-N 470.894 4.455 0 50 JIAA Cc1cnc(F)c(C(=O)N[C@@H](CNC(=O)c2cccc(C)c2N)c2ccc3ccccc3c2)c1 1875389261 IBMZMNVWLBWOHB-QHCPKHFHSA-N 456.521 4.474 0 50 JIAA CCCCc1nc(C(=O)OCC)c(NS(=O)(=O)c2c(C)cc(Br)cc2C)[nH]1 2325842321 UVDMTVIOCXJVAV-UHFFFAOYSA-N 458.378 4.109 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1 1193783 ZCMFHJILOIWTQF-QGZVFWFLSA-N 476.813 4.045 0 50 JIAA O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9892638 ATUFCNDUZJJNDB-UHFFFAOYSA-N 457.777 4.142 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)C1(C)CCCCC1)CC2 12041579 PCDXVGGZUKTXPJ-RPWUZVMVSA-N 461.606 4.412 0 50 JIAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N(C)[C@H](C)c2cc(-c3ccccc3)[nH]n2)c1=O 12149236 BHNFORVBXHVQDC-GOSISDBHSA-N 463.582 4.038 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N(C)Cc3ccc(F)cc3)c21 12161603 XPNSYTUTYIIEBG-UHFFFAOYSA-N 475.524 4.114 0 50 JIAA O=C(c1cccnc1)N1CCC[C@H](COc2ccc(CN3CCN(c4ccccc4)CC3)cc2)C1 12246942 SPKHLDUUJDTJHP-VWLOTQADSA-N 470.617 4.335 0 50 JIAA COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O 13880730 XDRZCRHYOWXFKQ-KEBDBYFISA-N 456.520 4.004 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CSC)cnc2n1CCc1ccccc1 14539360 PPUPVVDTPARVAX-LAUBAEHRSA-N 496.633 4.347 0 50 JIAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccoc1 14888517 ZLVYKXMEZYFVKA-INIZCTEOSA-N 452.458 4.080 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC([C@H](O)c2cccnc2)CC1 14973130 QLWHVNYQJZDFPT-YTMVLYRLSA-N 471.601 4.380 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 16193440 DUKWHJOMQQRCLZ-UHFFFAOYSA-N 480.605 4.498 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2OC)C4)c1 19299745 UZUWEJDVLROJHA-FQEVSTJZSA-N 475.614 4.213 0 50 JIAA O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(Cc2ccccc2)CC1 19831006 ZLQOXWVNSSUROY-UHFFFAOYSA-N 491.517 4.472 0 50 JIAA CN(Cc1cnc2ccccn12)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 23128413 LFHXQEWDETTZRT-VWLOTQADSA-N 458.537 4.458 0 50 JIAA CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)c3)C(=O)[C@@H]2C1 238997475 AISATLWKGBHDIZ-VEXUSMLFSA-N 472.541 4.108 0 50 JIAA CC(C)(C)OC(=O)N(CCC[C@@]1(C(N)=O)CCN(C(=O)OC(C)(C)C)C1)Cc1ccccc1 261361107 LCKXECTXAAIBIA-RUZDIDTESA-N 461.603 4.316 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)CCSCC2)o1 1776111750 OGSPTYHUBCOSHS-HXUWFJFHSA-N 455.580 4.199 0 50 JIAA C[C@@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(-n2ccnc2)c(F)c1 1875254680 LUBNDGIRUURIEL-CYBMUJFWSA-N 477.359 4.473 0 50 JIAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 1875307137 UQQGJAZOIACMBB-OAQYLSRUSA-N 494.432 4.263 0 50 JIAA CCOC(=O)c1cc2cc(S(=O)(=O)N[C@@H](c3nc(C)cs3)C(F)(F)F)ccc2s1 2325876955 FUDUFCOWPNRXNP-AWEZNQCLSA-N 464.512 4.425 0 50 JIAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)Cn3nc(C)cc3C)cc12 779974 BXPZTXRUOVIUGB-QFIPXVFZSA-N 461.562 4.428 0 50 JIAA Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(I)cc2)CC1=O 1072492 HVEDBRSABDTYFM-LBPRGKRZSA-N 454.695 4.245 0 50 JIAA O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1 1977918 XPRKPEXCUXSCAT-UHFFFAOYSA-N 453.450 4.442 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 2812217 KRSIGLQVJRELDK-MRXNPFEDSA-N 459.340 4.398 0 50 JIAA CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)O)Nc1ccc(Br)cc1-2 2978297 NFFNCOULONGRPK-SFHVURJKSA-N 489.351 4.380 0 50 JIAA CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(C)cc3)c3ccccc23)ccc1C 9334526 MCUYNZHGAYFDNZ-UHFFFAOYSA-N 490.585 4.499 0 50 JIAA CC1(C)[C@H]2CC=C(CCNC3CCN(c4ccc(C(=O)N[C@H]5CCCCNC5=O)cc4)CC3)[C@@H]1C2 12245072 GDUZELLFXFNEHK-HRNNMHKYSA-N 478.681 4.026 0 50 JIAA CCN1C[C@@H](CN(C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O 12313900 SBBIRZKKPJLVBF-LJQANCHMSA-N 450.558 4.296 0 50 JIAA COc1ccc(S(=O)(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)cc1OC 12333309 NBIZLTLKRGIYFG-UHFFFAOYSA-N 496.564 4.185 0 50 JIAA COc1ccccc1CN1C[C@@H]2C[C@@H](C3=Cc4cc(Cl)ccc4OC3)N3CCC[C@@]23C1=O 12746828 UAPZMSWKFPKQBF-YBXDKENTSA-N 450.966 4.390 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c1CC1CCCC1 15072904 OPRNPLRJXGGLDV-UHFFFAOYSA-N 465.638 4.115 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(C)c2C)cc1 16225562 VOWWRNIJWGQSEY-UHFFFAOYSA-N 491.657 4.152 0 50 JIAA Cc1ccc(C2=NN(C(=O)CN3Cc4ccccc4C[C@H]3C(=O)N3CCCC3)[C@H](c3ccco3)C2)cc1 248120673 XFXNEUCSGJMULQ-SVBPBHIXSA-N 496.611 4.315 0 50 JIAA O=C(c1ccc(COc2ccccc2Br)o1)N1N=C(C(F)F)C[C@]1(O)C(F)F 655496 UYAGNELDKQZYBO-KRWDZBQOSA-N 465.197 4.042 0 50 JIAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc2c(c1)OCO2 885369 YSXPEMPEIDTRGM-UHFFFAOYSA-N 473.476 4.398 0 50 JIAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8722775 KKVKEVDBQYDPJE-UHFFFAOYSA-N 481.412 4.258 0 50 JIAA COC(=O)c1cc(CNC(=O)c2cc(C(C)C)n[nH]2)cc(NC(=O)c2ccccc2Cl)c1 12246615 JDXHYKYOOFOCBZ-UHFFFAOYSA-N 454.914 4.155 0 50 JIAA CC(C)NS(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(C(=O)N[C@@H](C)c2ccccc2)c1 14534681 YBQWAZLNVVPUFP-IBGZPJMESA-N 493.629 4.411 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CSC)cnc2n1CCc1ccccc1 14539359 PPUPVVDTPARVAX-UWJYYQICSA-N 496.633 4.347 0 50 JIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 14742112 KIGMALFFLWNKFL-UHFFFAOYSA-N 497.599 4.055 0 50 JIAA CSc1ncc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 19335219 LVUZPZDVMXWDRG-HXUWFJFHSA-N 451.562 4.004 0 50 JIAA O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 19943488 ZOGJMFMPMDVGNM-GOSISDBHSA-N 472.294 4.466 0 50 JIAA O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12)c1ccccc1 95396961 BYRVROBEZIBBDY-CTNGQTDRSA-N 474.314 4.066 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137808504 YNRQTQJLUDNUCN-YTFSRNRJSA-N 464.905 4.408 0 50 JIAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCC5CCCCC5)CC4)c3CO2)cc1 169758941 BMYHIRUBXFVOHW-DEOSSOPVSA-N 464.610 4.012 0 50 JIAA Nc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n[nH]1 229471698 XDPAJJMCQFSMGI-IJSVIJOASA-N 456.622 4.425 0 50 JIAA COC(=O)C[C@H](c1cc2ccc(OC)cc2nc1O)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623752 JSQGQHWUQBXRSI-LJQANCHMSA-N 473.481 4.286 0 50 JIAA biogenic COc1ccc(/C=C/C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@@H]2CCCO2)cc1 299787747 XUMANSAMVLDLMG-JEAXJQIYSA-N 481.589 4.340 0 50 JIAA O=C(O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2cn(Cc3cccs3)nn2)c1 1875326815 NOLKBYZJXJWREF-UHFFFAOYSA-N 450.495 4.068 0 50 JIAA C[C@H](OC(=O)CSCc1nc(O)c2c3c(sc2n1)CCC3)c1nc2ccccc2n1C 2325824290 XLSXZCNLPGEPFZ-LBPRGKRZSA-N 454.577 4.310 0 50 JIAA O=C1[C@@H](n2nnnc2N2CCC[C@H](CCCc3ccccc3)C2)CCN1Cc1ccc(F)cc1 2325842005 LTBBXSSDYGTPQM-URXFXBBRSA-N 462.573 4.025 0 50 JIAA C[C@@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[C@H](C4Cc5ccccc5C4)C3)cc2)cc1 2325852526 JTAMDKXBKMELFN-DVECYGJZSA-N 490.625 4.418 0 50 JIAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 986085 RIRQHHDSWGOQFR-PMERELPUSA-N 496.563 4.347 0 50 JIAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1OC 989855 BYMOXWIOIJTERT-RUZDIDTESA-N 451.906 4.365 0 50 JIAA Cc1cc(C)n(CCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C2CC2)n1 2794286 TWDHIKDZSKKURE-UHFFFAOYSA-N 493.406 4.301 0 50 JIAA CCOc1ccc(CC(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 8608923 QQWCYBRXCULIKS-QFIPXVFZSA-N 461.580 4.468 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cnn(-c4nccc(-c5ccc(C)o5)n4)c3C3CC3)CC2)cc1 12243397 LXYJVYIOOLNNTO-UHFFFAOYSA-N 468.561 4.379 0 50 JIAA Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN(Cc2ccc4nsnc4c2)CC3)cc1 14981673 CQNUHOZFDQVNRE-OAQYLSRUSA-N 450.608 4.139 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2F)cc1 16225713 PNTULPVZXFVTEV-UHFFFAOYSA-N 495.576 4.204 0 50 JIAA CCN1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2Cl)CC1 16319840 IQRSHVYKHQRFAL-UHFFFAOYSA-N 452.780 4.262 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)ccc1N1CCOCC1 16425958 QXVMIJYSVDNBFI-PMACEKPBSA-N 497.979 4.343 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(CCc2ccccc2)n1C[C@H]1CCCO1 20137516 VRCADXRZBSJROG-HHHXNRCGSA-N 499.655 4.079 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=N1 43759541 JVLGGVZVCGIWGH-WVWKGNOCSA-N 466.628 4.372 0 50 JIAA CCn1c(SCC(=O)N[C@H]2COc3ccc(OC)cc32)nnc1[C@@H](C)Oc1cccc(Cl)c1 45068232 ZZBSLOMSYDLUEO-KUHUBIRLSA-N 488.997 4.442 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)c21 104528520 KEWNNAHLMHJRAV-WOIUINJBSA-N 485.588 4.035 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(-c1ccc(OC(F)F)cc1OC(F)F)n2C 1323316602 FLRGDWJJNAUGFC-UHFFFAOYSA-N 475.464 4.474 0 50 JIAA COc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1Br 1171686 SDGZSCRQLCWSPV-IBGZPJMESA-N 473.352 4.476 0 50 JIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 1182813 CJOUDNYDZUYZDL-UHFFFAOYSA-N 476.723 4.089 0 50 JIAA CSCC[C@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2064695 MYCVHQVOZTVKCF-HSZRJFAPSA-N 473.550 4.497 0 50 JIAA CCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 2879573 RZWAFNQZKZMMAJ-UHFFFAOYSA-N 466.559 4.163 0 50 JIAA Cc1ccc(C)c(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 2988019 PMYFIVYLCOJFML-UHFFFAOYSA-N 475.463 4.426 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2c(C)oc3ncnc(N4CCCCC4)c23)CC1 8597006 ARUPKUIGAQLSHV-UHFFFAOYSA-N 453.974 4.446 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccncc2)cc1 8672995 YDHQSPIGUIXMMU-JOCHJYFZSA-N 495.004 4.317 0 50 JIAA Cc1cc(C)nc(SCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)n1 9281974 YYUHETJIJCWLFS-UHFFFAOYSA-N 470.602 4.145 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCc3cc(F)ccc3C)c21 11789351 IXOCTUIGQZMHKB-UHFFFAOYSA-N 475.524 4.081 0 50 JIAA COc1ccccc1[C@]1(CC(=O)N(C)[C@H](C)c2cccs2)CC(=O)N(C2CCCC2)C1=O 12155010 XBNUFMDMRBWQIT-NSYGIPOTSA-N 454.592 4.306 0 50 JIAA Cc1csc([C@H](C)N(C)C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)n1 12166341 PZNNIUGLAXEYHA-QYBDOPJKSA-N 461.587 4.355 0 50 JIAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N(C)[C@H](C)c2cc(-c3ccccc3)[nH]n2)c1 12242309 SMIMCQPRXCZZFV-QGZVFWFLSA-N 463.582 4.181 0 50 JIAA COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c([C@@H](C)O)cc1OC 12383659 CZLMPEJSMDXNLE-LCCAYYTGSA-N 480.443 4.459 0 50 JIAA Cn1cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c2ccccc21 12451153 JWRJOYFMYUFNGV-VWLOTQADSA-N 497.639 4.409 0 50 JIAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)CCC(=O)c1ccc(F)cc1 14879621 JVOOGXAMZQCBBK-UHFFFAOYSA-N 467.541 4.087 0 50 JIAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ccccn2)CC1 16346294 DQDWFKJYCQWHQK-UHFFFAOYSA-N 452.605 4.040 0 50 JIAA CCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2ccsc2)C3)CC1 20600571 DRIIDJCJSYBYHZ-HSZRJFAPSA-N 465.644 4.375 0 50 JIAA O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758839 OYCWLGCPVLEDLD-JOCHJYFZSA-N 482.943 4.438 0 50 JIAA Cn1nnnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 253392194 ZYABYBVUPWRXQW-IBWGAGNYSA-N 456.622 4.248 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC(Oc3cccnc3)CC2)CC(=O)N(Cc2ccccc2)C1=O 299765717 CCFMVWHPJGCZDO-SSEXGKCCSA-N 497.595 4.047 0 50 JIAA O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1 302974593 DPKOUWDOQVOFLR-UHFFFAOYSA-N 466.626 4.134 0 50 JIAA COc1ccc2c(ccn2CCCNC(=O)c2cc3ccc(OC)c(OC)c3c(=O)s2)c1 824758356 QGGNGQPHAXSGSA-UHFFFAOYSA-N 452.532 4.062 0 50 JIAA COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3C(=O)O)[nH]c2-c2oc(C)cc(=O)c2O)c1 1848443323 HLRMZLKGKAUKOZ-UHFFFAOYSA-N 478.457 4.102 0 50 JIAA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CC3)c1c(O)ccc2c(C(F)(F)F)cc(=O)oc12 1857526679 RWNKTNQCVSCFBQ-HNNXBMFYSA-N 485.414 4.083 0 50 JIAA O=C(CCc1cc(Cl)no1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857698670 CNJHVDGBADIKEO-FQEVSTJZSA-N 474.001 4.276 0 50 JIAA O=C(Nc1ccc(Br)c(C2CC2)n1)C(=O)N1CCC[C@H]1c1cc(F)ccc1F 2325818567 KPBQFQMPWCFWIJ-INIZCTEOSA-N 450.283 4.302 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 826545 HKISHZLIERJGSB-LBPRGKRZSA-N 469.261 4.086 0 50 JIAA C[C@@H](NC(=O)CSc1nnc(SCC(=O)N[C@H](C)c2ccccc2)s1)c1ccccc1 2453637 KITPITBFJHESBB-HZPDHXFCSA-N 472.661 4.477 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1 2479180 UONGNXIYOHDWDX-KDSDTBODSA-N 498.604 4.350 0 50 JIAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 2853207 OEAWGLCXQNZMDV-UHFFFAOYSA-N 481.643 4.409 0 50 JIAA NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 2880044 HANYZPXUAIZHCM-UHFFFAOYSA-N 470.359 4.028 0 50 JIAA CCCCN(CCCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 8670850 CHBWSDSQAQZRKU-UHFFFAOYSA-N 481.640 4.037 0 50 JIAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccco1 8861607 QTVHNDYRGXGPDG-UHFFFAOYSA-N 472.872 4.464 0 50 JIAA C[C@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1 8915455 YLVSCBZHYVVCFQ-RMIHQWIBSA-N 452.938 4.113 0 50 JIAA COc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(C(=O)/C=C/c3c[nH]cn3)CC2)c1 11911926 GMSLWTHXKPGVAD-AATRIKPKSA-N 457.456 4.314 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)CCc1ccc3c(c1)OCO3)C2 11913061 UUIPWRJVYLDENW-SOFGYWHQSA-N 489.597 4.027 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C3)n1 12150081 WDSHTBDTLYJQMX-UHFFFAOYSA-N 494.491 4.368 0 50 JIAA COCc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1ncc(C)c(-c2cccs2)n1 12151735 PZPSBMZMIVTQKZ-IBGZPJMESA-N 488.495 4.274 0 50 JIAA CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2CNCCc2ccccc2F)CC1 12199306 ATPNIIQSMQZURY-UHFFFAOYSA-N 496.583 4.002 0 50 JIAA CC[C@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12244264 XADDVJTYRDFJDZ-RUZDIDTESA-N 469.969 4.182 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H]2CCc3ccccc32)cc2ncn(CCc3ccccc3)c12 12452239 OYBMQJHGRYECOE-HSZRJFAPSA-N 468.557 4.281 0 50 JIAA Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4ccccc4o3)[C@H]2C(C)C)cc1 13839550 NBDCKYLYCPCAON-VGSWGCGISA-N 473.620 4.132 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N(C)C(=O)Cn1cccn1 14880234 OMMMHRCYPKKRDE-RUZDIDTESA-N 479.024 4.467 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)Cc2ccsc2)cc2nc(-c3ccccc3)n(C)c12 14882134 RSJPXIXPNLDFAG-MRXNPFEDSA-N 462.575 4.248 0 50 JIAA O=C(NCCc1cccc(Cl)c1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14970238 NYOMTPCXNFPCPJ-UHFFFAOYSA-N 455.986 4.215 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 14987011 HQSHYROKCSHFLR-UHFFFAOYSA-N 450.562 4.150 0 50 JIAA CSc1nnc(CNC(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)n1-c1ccc(F)cc1 14996805 ZYEVJSICEDDQQB-QFIPXVFZSA-N 462.550 4.477 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1cc(C)cc(C)c1)C2 15071658 IJZFBFBRIFPKET-UHFFFAOYSA-N 484.599 4.151 0 50 JIAA CO[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1 25560381 MDCCOAKWOJOWEF-JUDWXZBOSA-N 490.552 4.230 0 50 JIAA CC[C@]1(C2CCN(Cc3nc(-c4ccccc4)cs3)CC2)NC(=O)N(Cc2ccccn2)C1=O 55327057 OCGQPGMVFYUNSP-AREMUKBSSA-N 475.618 4.318 0 50 JIAA C[C@H](CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169758598 JJEYODWHSYSJMZ-CLOONOSVSA-N 490.579 4.066 0 50 JIAA CC(=O)Nc1cccc(NC(=O)Cn2c(=O)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)c1 242147472 WSCYXZHSGNEEPE-PIKZIKFNSA-N 487.604 4.399 0 50 JIAA C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3ccc([C@@H]4C[C@H]4C)o3)ccc2Cl)C[C@@H](C)O1 248148121 WLKDQEPHWZXVER-YKTARERQSA-N 481.014 4.127 0 50 JIAA Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)ccc21 253405008 IBRFEUMIZXJAJQ-GOSISDBHSA-N 470.456 4.231 0 50 JIAA biogenic O=C(CCCc1nc(-c2ccco2)no1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775972277 WGWHXUNMMCTSHQ-OAQYLSRUSA-N 470.529 4.208 0 50 JIAA O=C(OCc1ccccc1)N1CCO[C@H](c2nc([C@H]3CCCN3C(=O)C(F)(F)F)cs2)C1 1875320009 CFQRIJWZLKILFE-SJORKVTESA-N 469.485 4.079 0 50 JIAA Cc1ccc(F)c(C(=O)N(Cc2cn(Cc3ccc(C(=O)O)o3)nn2)[C@@H]2CCCc3ccccc32)n1 1875355137 BCGBXHQWWAKEMO-JOCHJYFZSA-N 489.507 4.180 0 50 JIAA C[C@@H](NC(=O)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)c1ccccc1 1875389215 GNBRRGSMCDQHPT-QAPCUYQASA-N 456.472 4.197 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)c(C)c3)cc2)nc(C)n1 946945 RZQIBUXCJAAOGQ-UHFFFAOYSA-N 468.579 4.344 0 50 JIAA Cc1c(CN(C)C(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cnn1C 2755798 BSIUFDZZYXKSRS-UHFFFAOYSA-N 462.863 4.383 0 50 JIAA Cc1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 2988073 UQKHYNVDRDOAMI-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA CCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc4c(cc32)OCCO4)cc1 8594014 GITIYWVFHXMDDS-UHFFFAOYSA-N 485.540 4.422 0 50 JIAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(Cc2ccc(OC)c(OC)c2Cl)CC3)c1 11786389 OQYSTBWAVIKSEC-OAQYLSRUSA-N 473.013 4.327 0 50 JIAA COc1cc(CN(Cc2ccncc2)C(=O)[C@H]2CCCO2)ccc1OC1Cc2ccccc2C1 11791238 XILXFRMIBHRZHX-AREMUKBSSA-N 458.558 4.344 0 50 JIAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 14882242 CDJZFRHVLYOKCJ-FQEVSTJZSA-N 462.575 4.150 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)c2cccnc2)c1 14887725 CMCSICSVFNCVRN-SANMLTNESA-N 475.564 4.465 0 50 JIAA C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 27439698 OMZCMEYTWSXEPZ-UHFFFAOYSA-N 485.947 4.392 0 50 JIAA investigational Cc1cc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 101317427 JJNCOCPXCPNJIZ-QUUXARLESA-N 493.401 4.423 0 50 JIAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)cc2)C1 229597918 TZABOVPGLAWAFI-BZUAXINKSA-N 473.620 4.038 0 50 JIAA COc1ccc(Br)cc1C=c1sc2nc(-c3oc4ccccc4c3C)nn2c1=O 254295066 WWGUVUUZVJVYQC-UHFFFAOYSA-N 468.332 4.191 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc3c(cc2O)OCO3)cc1 824655265 ZJTPRKYIPVJZKQ-OAQYLSRUSA-N 458.514 4.492 0 50 JIAA biogenic C[C@H]1CN(c2ccc(NC(=O)C(=O)N3CCC[C@H](c4cc5ccccc5[nH]4)C3)cc2F)C[C@@H](C)O1 918291381 ZXQBTOYLWVDJFB-NSHGMRRFSA-N 478.568 4.265 0 50 JIAA CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)[C@H](c3ccccc3)N(Cc3ccccc3)C2=O)cc1 1875258210 WLUSJPIDCWFMDK-OZXSUGGESA-N 472.541 4.225 0 50 JIAA Cc1ccccc1/C=C/c1cc(C(=O)NC[C@H]2CN(C)CCN2C)c2cc(Br)ccc2n1 2325855933 VIMRLPGZYBRVTQ-RCHCNPRSSA-N 493.449 4.452 0 50 JIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)s1 654030 YBKFHKQDCGLIIQ-UHFFFAOYSA-N 462.501 4.353 0 50 JIAA COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1170197 FVNUIFBKOHQLMF-NSHDSACASA-N 450.866 4.161 0 50 JIAA O=C(O)Cn1c(=O)n(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c2ccccc21 2382531 MAMFYCHTCHKPAH-UHFFFAOYSA-N 497.551 4.474 0 50 JIAA in-vitro CCn1ncc(CNC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)c1C 2749500 ZJUHCNVLMDXNGN-UHFFFAOYSA-N 456.472 4.487 0 50 JIAA O=C(COc1ccc(Cl)cc1)NCc1ccc(CNC(=O)COc2ccc(Cl)cc2)cc1 2752692 GVXFQXSFINQNAK-UHFFFAOYSA-N 473.356 4.384 0 50 JIAA O=C1c2ccc(-c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)cc2C(=O)N1Cc1ccco1 2846402 MDEUUQFNRKLPJX-UHFFFAOYSA-N 452.422 4.132 0 50 JIAA Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2cc(Br)ccc2o1 2859296 QZRSPBFDZWQFEC-UHFFFAOYSA-N 487.335 4.420 0 50 JIAA CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1 3043194 FYPUICKUEYZVQO-UHFFFAOYSA-N 477.564 4.414 0 50 JIAA O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8741782 DAEGRKBSSXRRQD-KNKQGSTJSA-N 476.476 4.431 0 50 JIAA C[C@H](C1CCN(C2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)CC1)N1CCOCC1 11790134 RGDGVHBUTZLZBK-JOCHJYFZSA-N 468.686 4.217 0 50 JIAA CSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2nn(C)c(=O)c4ccccc24)O3)cc1 11869204 FDAOZDUMIJVVSI-IBGZPJMESA-N 457.555 4.056 0 50 JIAA C[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 12381074 KUCPSPMZUBRLTA-ZDUSSCGKSA-N 492.325 4.112 0 50 JIAA COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O 13153766 GTSVVXUFFMUAPV-QTTRZTASSA-N 496.588 4.042 0 50 JIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc3ncccc3c1)CC2 14531239 JQONJPMODKOWHD-UHFFFAOYSA-N 454.574 4.021 0 50 JIAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3cccs3)cc(S(=O)(=O)N(C)C)c2)cc1 14749781 XAZSBKATNAUWKB-MRXNPFEDSA-N 473.620 4.110 0 50 JIAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3C3CC3)n2)o1 15072166 UNFVBOBTKSUJES-UHFFFAOYSA-N 468.561 4.066 0 50 JIAA COc1ccc(OC)c(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 16214196 GKIPDLVYWMQKMD-UHFFFAOYSA-N 454.548 4.231 0 50 JIAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3cc(C)nn3C)CC2)n1 19739748 MEXWTNLBAUZRTH-UHFFFAOYSA-N 469.586 4.083 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)NCCCc3scnc3C)cc(NC(C)=O)c2n1C 19812668 HHSXLBIOEXOTEQ-UHFFFAOYSA-N 477.590 4.335 0 50 JIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 20311587 RFHZCULYYVVVDE-CALCHBBNSA-N 465.377 4.289 0 50 JIAA CCOc1cc(CN(C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)ccc1O 55042575 QRKVFIOXTSHALU-UHFFFAOYSA-N 463.003 4.132 0 50 JIAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3nccs3)CC2)[C@H]1OC 55368916 OGTFCXRHJMNWSV-RPWUZVMVSA-N 463.603 4.185 0 50 JIAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)OC)[C@H]2NC(=S)N1c1cccc(C(F)(F)F)c1 245258152 LMFJWAYJALDTDL-WWMYMODYSA-N 466.481 4.438 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 248340333 UUOSSWBURFOJPQ-RAZUEPIFSA-N 470.356 4.041 0 50 JIAA C=CC(=O)NCc1ccc(C(=O)Nc2ccc(CN3C(=O)Cc4ccc(Cl)cc43)cc2)cc1 745078957 HWXPBAMYGHPFRC-UHFFFAOYSA-N 459.933 4.484 0 50 JIAA C[C@@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)Nc1ccc2c(c1)OCCCO2 856993381 DPABBAQSDYYMCQ-MZNJEOGPSA-N 487.508 4.486 0 50 JIAA O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1 1875254622 CHIFGAJTIMBWRX-GOSISDBHSA-N 492.535 4.459 0 50 JIAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1ccc(Br)cc1 1144586 SJCYLWXKDQKPFT-MXXWWZHRSA-N 488.337 4.247 0 50 JIAA Cc1ccc(CNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 1172095 WHIPARYUEMLKAE-UHFFFAOYSA-N 473.392 4.269 0 50 JIAA COc1ccccc1CNC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 1174664 XZLHSRSQSNLZTR-UHFFFAOYSA-N 452.576 4.208 0 50 JIAA O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCCc1ccccc1 2968732 ANCJMXITGXMSEU-HSZRJFAPSA-N 486.572 4.467 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)c1cc3ccccc3o1)C2 12240779 SNYVIUJHXIKZGY-UHFFFAOYSA-N 465.513 4.141 0 50 JIAA O=C(NC1CC1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2c[nH]c3ccccc23)C1 14744946 HKWILKDEYLHCER-LEWJYISDSA-N 456.590 4.012 0 50 JIAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14989353 IGFZEAXUZDIWBQ-ICSRJNTNSA-N 468.619 4.126 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1cc3ccccc3[nH]1)C2 15005155 ISEGOXGUXXLQOQ-UHFFFAOYSA-N 495.582 4.015 0 50 JIAA CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 15746567 XQQCULAQZVSAAQ-SFHVURJKSA-N 488.824 4.205 0 50 JIAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCCOc1cccc(C)c1 22358474 SNDLNFFNAICMMA-JLPGSUDCSA-N 488.565 4.240 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(Br)cc2)cc1 101672275 HBCMAXVWDVGCAR-XGHQBKJUSA-N 477.424 4.258 0 50 JIAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O 252538463 NBPKJRAKIYTKST-HXUWFJFHSA-N 465.941 4.321 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](CN3CCCCC3)[C@H]2CO)cc1OC 261361544 PBNSELWGKLWQNA-AJFLCOCNSA-N 455.595 4.120 0 50 JIAA COCCn1ccc2c(OCC(=O)N[C@@H](CCSC)c3nc4ccccc4n3C)cccc21 263588837 ZCZLRKZHQWRJPI-FQEVSTJZSA-N 466.607 4.164 0 50 JIAA Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cccc(C(=O)Nc2ccccc2)c1 918941263 DZHAZPIGOVWSIV-HAHDFKILSA-N 457.465 4.114 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 674122 XUARHMYUNWZXHS-DGCLKSJQSA-N 458.897 4.230 0 50 JIAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)NCc2ccccc2)C(C)C)cc1 846203 QSDGFXJQUXRWBR-XMMPIXPASA-N 459.546 4.018 0 50 JIAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2C(=O)O)C(Cl)(Cl)Cl)cc1 939620 KGCIMRNBIBUBEK-INIZCTEOSA-N 460.770 4.106 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2nn(CC)cc2Br)sc2c1CC[C@H](C)C2 1002755 QGVBASKCINOHEP-JTQLQIEISA-N 499.456 4.155 0 50 JIAA Cc1ccc2oc(C(=O)Nc3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)c(C)c2c1 1020405 WNXDYKDJUFVOJI-UHFFFAOYSA-N 497.598 4.446 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 1056752 XRWLCDKYMRCFLK-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 1108457 FUIYBEYHMGOILL-UHFFFAOYSA-N 475.526 4.465 0 50 JIAA CCOC(=O)c1oc2cc(OCC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(OC)cc1 1141684 HUXLFTHCGRHNKJ-UHFFFAOYSA-N 454.475 4.366 0 50 JIAA biogenic CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1142811 AQOLBHIGYVEHIU-LJQANCHMSA-N 495.601 4.410 0 50 JIAA COC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 1145242 MIQQAOOVGSENSK-UHFFFAOYSA-N 452.532 4.000 0 50 JIAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)cc2OC)c(C(=O)OC(C)C)c1C 1217677 KQLNRYYMJBAWEP-UHFFFAOYSA-N 462.568 4.373 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(OCc2ccccc2)cc1 2869368 GXRQIJAEOAAMKN-UHFFFAOYSA-N 489.391 4.433 0 50 JIAA CCN(Cc1ccncc1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11840912 LRIOLNCZUFDXBH-LJAQVGFWSA-N 467.569 4.347 0 50 JIAA Cc1cnc(C)c(N2CCN(C3CCN(c4ccc(NC(=O)C5CCCC5)cc4)CC3)CC2)n1 11881674 PLMJEHCMCHSTAU-UHFFFAOYSA-N 462.642 4.013 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c1 11909405 FFVCNFOJKOKLFY-MHZLTWQESA-N 462.594 4.169 0 50 JIAA CC(C)c1cc(C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)[nH]n1 11912080 MWBJGVHVKXDAGS-UHFFFAOYSA-N 475.593 4.006 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1csc(C)n1)C2 11995895 DSHXXFDOSCHIDU-UHFFFAOYSA-N 452.605 4.005 0 50 JIAA CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(c2ccccc2)CCCCC1)C3 12130903 DUPJPQYAURXZFN-NRFANRHFSA-N 464.679 4.369 0 50 JIAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)c2ccc(C(C)=O)s2)C3)c2ccc(C)nc12 14541161 ZMIQTWSCMGMRRN-UHFFFAOYSA-N 487.581 4.380 0 50 JIAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cccc(OC)c4)CC3)C2=O)cc1 14746330 OEOMIIJYQBWZGG-UHFFFAOYSA-N 465.594 4.159 0 50 JIAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)c1 20905624 AIENNDFNDHUVDP-HXUWFJFHSA-N 457.599 4.454 0 50 JIAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1Cl 169758754 GTUSIZNGLRFJNC-QHCPKHFHSA-N 494.979 4.308 0 50 JIAA C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1nc(-c2ccc(CN3CCOCC3)cc2)no1 904511194 FTELONZQSSNIAL-CQSZACIVSA-N 461.349 4.367 0 50 JIAA Cc1cc(C(=O)N2[C@H]3CC[C@@H]2C[C@]3(Cc2cscn2)C(=O)NCc2ccsc2)c(C)o1 1704325801 RNCSYANCXGBYAE-RFWXGWTQSA-N 455.605 4.337 0 50 JIAA Cc1cc(C)nc(N2CCN(C(=O)c3c(C(F)(F)F)nn(-c4ccccc4)c3C(F)(F)F)CC2)n1 1875357521 KKCZFBKOHGMOLG-UHFFFAOYSA-N 498.431 4.279 0 50 JIAA O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1cccnc1N1CC[C@@H](C2OCCO2)C1 1875361171 SPKXPSOGCXJNDV-JOCHJYFZSA-N 498.583 4.126 0 50 JIAA COc1ccc(OC)c(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 655365 YDAKMJADLPXSTQ-QHCPKHFHSA-N 477.414 4.340 0 50 JIAA COc1cc2nc(-c3ccc4c(c3)C(=O)N(c3ccc(C)cc3C)C4=O)oc(=O)c2cc1OC 705577 GZCXWWYNMKDTQA-UHFFFAOYSA-N 456.454 4.290 0 50 JIAA COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)Cc2ccccc2)n1 1068113 LROAKBPBXNKFDV-UHFFFAOYSA-N 457.534 4.402 0 50 JIAA CCCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccc(C)cc4)CS3)nc21 1117029 XBPALLCXGBSFBL-UHFFFAOYSA-N 489.630 4.413 0 50 JIAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2OC)ccc1OCC(C)C 1126644 YFRYNXGXZKXMHA-QHCPKHFHSA-N 453.539 4.395 0 50 JIAA Cc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1149621 BIDWZTYPWSMVRS-UHFFFAOYSA-N 456.995 4.464 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc1Br 1159724 QTHNIAOQUBEWMK-UHFFFAOYSA-N 457.733 4.326 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 2812216 KRSIGLQVJRELDK-INIZCTEOSA-N 459.340 4.398 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1Br 2981928 GGXPEHATCGESJY-UHFFFAOYSA-N 484.803 4.075 0 50 JIAA COc1cccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 2987036 AXMDAETZFOUCKH-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 11973377 LQLFUQJEGUEFOI-XMMPIXPASA-N 462.590 4.442 0 50 JIAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1c(C)noc1C)C2 12041736 SRGBWIZKVSJFSB-NRFANRHFSA-N 484.574 4.018 0 50 JIAA COc1ccc(/C=C/C(=O)N[C@H](C)c2nnc(SCCOc3ccc(F)cc3)n2C)cc1 12213240 DZOPXKJWTKATHX-MSXUNZPYSA-N 456.543 4.025 0 50 JIAA Cc1csc(SCC(=O)N2CCC[C@@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)n1 12330682 RVXATNGXALXCAH-SJORKVTESA-N 464.682 4.319 0 50 JIAA C[C@@H](Cc1cncs1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 14976365 BKGNKHVYYSOXES-FQEVSTJZSA-N 480.653 4.373 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cc(C)cc(C)c2)sc2c1CCN(C(=O)c1ccccc1)C2 14991617 AQJXJIJPGXINEH-UHFFFAOYSA-N 484.599 4.151 0 50 JIAA Cc1ccc(OCc2c(C(=O)NC3CCCCCCC3)c(=O)cc(C)n2CCN2CCOCC2)cc1 14993218 QLAVSFYOVNYEBQ-UHFFFAOYSA-N 495.664 4.219 0 50 JIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1csc(-c3cccs3)n1)CC2 15003790 BWHZEVGVFCKQBJ-GOSISDBHSA-N 466.632 4.258 0 50 JIAA CSc1ncc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 19335223 LVUZPZDVMXWDRG-FQEVSTJZSA-N 451.562 4.004 0 50 JIAA CCc1cc(C(=O)c2ccccc2Cl)c(NC(=O)CN2C(=O)c3ccccc3C2=O)s1 136889521 BGWSLJJCIYODPX-UHFFFAOYSA-N 452.919 4.430 0 50 JIAA CCCn1c(CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 247983356 HSLBEOPJJCWBIC-FUBOCBINSA-N 498.693 4.104 0 50 JIAA O=C(NCc1ccco1)Nc1ccc(NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)cc1 1875351966 OJLSAAGUOZPNOP-UHFFFAOYSA-N 470.411 4.453 0 50 JIAA Cc1cc(C(=O)N[C@@H]2CN(C(=O)c3cccc(-c4cc[nH]n4)c3)CC[C@H]2C)c2cnccc2c1 1875360971 OFCQPFOAJCGNBD-IQGLISFBSA-N 453.546 4.214 0 50 JIAA Cc1occc1C(=O)N1C[C@H](CN=c2[nH]c(-c3cccnc3)nc3ccccc23)C2(CCC2)C1 1875361674 YWPFUTUQUSDRIS-FQEVSTJZSA-N 453.546 4.370 0 50 JIAA CC(C)(C(=O)N[C@@H]1CCN(C(=O)c2ccccn2)C1)c1csc(-c2c(F)cccc2Cl)n1 2325827445 GGVOKFKFIXYRRN-CQSZACIVSA-N 472.973 4.306 0 50 JIAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)OCc2ccc(Cl)cc2Cl)cc1 949253 IKJWFWPKFHVDTO-UHFFFAOYSA-N 483.333 4.342 0 50 JIAA CCCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(=O)O)c2ccccc21 2816233 OUSABRFGFHEAIV-MSRUFZRRSA-N 453.494 4.111 0 50 JIAA COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc(OC)c1OC 4122855 QNGLOZGCYRPFAQ-UHFFFAOYSA-N 489.572 4.236 0 50 JIAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 6973899 BZQRUMLTWMFFSN-QFVBLGFASA-N 471.607 4.244 0 50 JIAA COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1 10075542 HZNPGMWSBVSESB-YZGWKJHDSA-N 470.957 4.021 0 50 JIAA CC(C)CN1CCC(CNC(=O)c2cc(NC(=O)[C@@H]3CCCO3)c3c(c2)nc(C2CCC2)n3C)CC1 11788015 YRSJZHUJIGVHIR-DEOSSOPVSA-N 495.668 4.056 0 50 JIAA CC[C@@]1(C2CCN(Cc3ccc(C)s3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 11839157 HAIXKRUHRSRKSZ-VWLOTQADSA-N 455.624 4.220 0 50 JIAA COc1cccc(C[C@@]2(CCC(=O)N3CCC[C@@H](COc4cccc(C)c4)C3)CCC(=O)N2)c1 11841932 JLFVCNOBGFDYTA-LXFBAYGMSA-N 464.606 4.293 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 12166806 AHEPLMISAIPVFI-FTJBHMTQSA-N 494.636 4.094 0 50 JIAA CCOC(=O)C[C@@H]1CCCCN1C(=O)c1cc(NC(=O)CC)cc2nc(Cc3ccccc3)n(C)c12 12242394 FWXFDDKLFHDHAL-NRFANRHFSA-N 490.604 4.461 0 50 JIAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)c1scc3c1CCCC3)CC2 14542340 IACJAHZKACYIFW-UHFFFAOYSA-N 484.647 4.206 0 50 JIAA O=C(NCCc1ccccc1)/C(=C\c1ccco1)NC(=O)c1ccccc1I 16212215 DFDLRRMDXLKPNI-HMMYKYKNSA-N 486.309 4.014 0 50 JIAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(c4nsc5ccccc45)CC3)sc21 20617083 ZNWBREBKAIZLFG-UHFFFAOYSA-N 451.499 4.226 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 226838893 ZKYGSPSZRQWGMK-JTKRFKOTSA-N 458.901 4.495 0 50 JIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@@H](c1cccc(Br)c1)CC(=O)O3 253401893 FXLCZFATGITQEB-GOSISDBHSA-N 484.346 4.236 0 50 JIAA COc1cc(C(=O)N[C@@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)ccc1OCC(N)=O 1875252929 SEZMRTNOKLPKPZ-QFIPXVFZSA-N 476.426 4.237 0 50 JIAA Cn1cncc1[C@H]1C[C@@H](NC(=O)c2ccc(COc3ccc(Br)cc3)o2)CCO1 1875337710 ZRIKTUDTHOMSBY-MGPUTAFESA-N 460.328 4.005 0 50 JIAA CC(C)[C@H](NC(=O)CCCCCCCCCO)c1cn([C@@H](Cc2ccccc2)C(=O)O)nn1 1875355442 KMULBCNWYDJILX-UPVQGACJSA-N 458.603 4.073 0 50 JIAA O=C(c1ccco1)N1C[C@@]23CCC[C@@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360160 AFBNDAVZMDBQHR-SVBPBHIXSA-N 451.530 4.418 0 50 JIAA O=C(c1ccc2ccoc2c1)N1CC[C@H]([C@H]2CCCN(C(=O)C(F)(F)c3cccnc3)C2)C1 1875360387 HDMMETRQRPRLLO-PMACEKPBSA-N 453.489 4.321 0 50 JIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(C)c1Cl 643642 LOXDWHSMGJUNNE-UHFFFAOYSA-N 463.943 4.380 0 50 JIAA COc1ccc(CN(C(=S)Nc2ccccc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 871188 VUYZSCWSZYIHQG-QHCPKHFHSA-N 475.570 4.235 0 50 JIAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)o1 1122504 HFTYVGIWIKMWGB-QHCPKHFHSA-N 454.320 4.400 0 50 JIAA Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc(OC(=O)c2ccncc2)cc1 2853415 OBTSIEKAKVFLGE-UHFFFAOYSA-N 491.500 4.179 0 50 JIAA CCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(CO)c3ccccc32)cc1 2911182 SABCYQXMRZXWBL-NSIFAMOJSA-N 453.538 4.409 0 50 JIAA COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 4142105 ZHTZWVMZNGEMCV-BWKNWUBXSA-N 452.551 4.209 0 50 JIAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)CN(Cc3ccncc3)C2)cn1 14541944 LZTQKCBWMFBSHF-UKILVPOCSA-N 483.616 4.142 0 50 JIAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)Cc1cccs1)CC2 14982579 GRPJBGFIKZYQNL-SXOMAYOGSA-N 490.625 4.116 0 50 JIAA CCOC(=O)C1=CN(CCOC)C=C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1 16447483 BSHSRLKRCLHVGF-UHFFFAOYSA-N 465.546 4.205 0 50 JIAA Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)NCCO 17162522 JRYSZXRNAUEEOM-UHFFFAOYSA-N 468.966 4.273 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=N1 33861250 URCMTVTUDJLNQA-RPXHZFJKSA-N 476.982 4.041 0 50 JIAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)C[C@H]12 248022918 MLUBNVFXCXFNOG-WIOPSUGQSA-N 492.505 4.156 0 50 JIAA Cc1cc(C)n(Cc2ccc(C(=O)N3CC[C@H]4[C@H](CCC(=O)N4CCc4ccccc4)C3)cc2)n1 299757875 KWHFHSLPFQYVRS-SXOMAYOGSA-N 470.617 4.244 0 50 JIAA O=C(NC[C@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F)c1cnc(OCc2ccccc2)cn1 1875330146 PTOQZLMFHGNMHG-FQEVSTJZSA-N 485.384 4.254 0 50 JIAA CCn1c(-c2cccc(OC(F)F)c2F)nnc1N(Cc1ccc(-n2cncn2)cc1)C1CC1 1875333404 SEKNOGQEJJKZJI-UHFFFAOYSA-N 469.471 4.455 0 50 JIAA CCn1c([C@H]2CCCN2C(=O)c2cc(NC(=O)c3cnoc3C)ccc2O)nc2ccccc21 1875362106 RGXDVMZDICWEAL-OAQYLSRUSA-N 459.506 4.288 0 50 JIAA Cc1ccc(-n2ncc(NC(=O)N3CCNC(=O)[C@H]3c3ccc(OC(F)(F)F)cc3)c2C)cc1 2325827190 YQLLBTJSYWYFGI-HXUWFJFHSA-N 473.455 4.093 0 50 JIAA CC1(C)CCC(=O)c2cc(C(=O)NS(=O)(=O)c3cc(F)c(F)c(Br)c3)ccc21 2325862043 HKFVKBHGWJQKMP-UHFFFAOYSA-N 472.307 4.100 0 50 JIAA Cc1c(Br)sc(C(=O)NC[C@@H](NC(=O)[C@@H]2CCOC(=O)CC2)c2ccccc2)c1C 2325875998 IBAYAXMQSUCTLD-DLBZAZTESA-N 493.423 4.058 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccco1 660264 KSVSWKSKZJSROO-UHFFFAOYSA-N 453.347 4.094 0 50 JIAA COc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 1066710 YNPNZFQJSLHBNJ-UHFFFAOYSA-N 479.389 4.078 0 50 JIAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1 1111224 ZKCOXZDNVFXTSQ-UHFFFAOYSA-N 498.582 4.459 0 50 JIAA COCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2755344 BVCBDDCXBSAZHB-NEPJUHHUSA-N 481.700 4.336 0 50 JIAA Cc1c(Cl)c(C(F)(F)F)nn1Cc1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2808505 SWXLMOKMZHNIPD-UHFFFAOYSA-N 453.881 4.026 0 50 JIAA Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1cccc(C)c1C 2891207 SEGCYCDCHOADAM-UHFFFAOYSA-N 452.532 4.071 0 50 JIAA CCOc1cc(C)ccc1OCc1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1CC 6391989 CLNJAHLXCPQZTR-UHFFFAOYSA-N 451.552 4.113 0 50 JIAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559860 QDJWFYHUVFCMGN-INIZCTEOSA-N 458.308 4.107 0 50 JIAA O=C1N[C@@](c2ccccn2)(C2CCN(CCc3ccccc3)CC2)C(=O)N1CCc1cccs1 11910376 HMTUOWSYNAZFFN-HHHXNRCGSA-N 474.630 4.088 0 50 JIAA CCCCN(C)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12457080 VAGFINIWTCBPJC-UHFFFAOYSA-N 466.626 4.201 0 50 JIAA O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C(=O)C(=O)c2ccccc2)CC1 12571698 GYPKXQPUVZZDPH-UHFFFAOYSA-N 451.914 4.227 0 50 JIAA COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1 13572899 OSXAJNLLNVOSRG-UHFFFAOYSA-N 461.543 4.338 0 50 JIAA Cc1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)n1 14535284 COMHRMYDTWEAPR-UHFFFAOYSA-N 468.601 4.432 0 50 JIAA CNS(=O)(=O)c1cc(NCc2ccccc2F)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14744889 QDTLVUUPQUQQJM-UHFFFAOYSA-N 453.539 4.087 0 50 JIAA CC(=O)N1CCC(N2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)CC1 14964186 RGLKPKGTHNBUQT-RUZDIDTESA-N 471.642 4.293 0 50 JIAA CC(C)Cn1c(CNC(=O)c2ccc(N3CCCC3=O)cc2)nnc1SCc1ccccc1F 14993120 CXVCXAHYMCIDKU-UHFFFAOYSA-N 481.597 4.422 0 50 JIAA O=C(Nc1cc(CNC2C3CC4CC(C3)CC2C4)cc(C(=O)N2CCCC2)c1)c1ccccn1 15005381 QCRLZYPTCICYHS-UHFFFAOYSA-N 458.606 4.484 0 50 JIAA Cc1noc(C)c1CC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2F)n1C 15005741 OVDCRQIMBCROEE-QFIPXVFZSA-N 479.581 4.494 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H](NCc1c(F)cccc1F)CC3 20992118 ADTMTUFYOFRRHL-INIZCTEOSA-N 452.530 4.021 0 50 JIAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc4c(c3)CC(=O)N4)c2)c1 917341426 SDGHRDYQIWRJCR-HNNXBMFYSA-N 483.977 4.435 0 50 JIAA C[C@H](NS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1cccc(NC(=O)c2ccccc2)c1 917894875 PJKOKHXGYJVASL-INIZCTEOSA-N 464.543 4.165 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)CCSCC2)o1 1776111242 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4.324 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2cc(Cl)cc(Cl)c2)cc1 20236062 VRKPFCSHJHFRPM-UHFFFAOYSA-N 453.347 4.407 0 50 JIAA Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)Nc3ccc(F)c(F)c3)cc2nc1C 20857645 CKLUOBDKWVWIPY-GOSISDBHSA-N 450.489 4.406 0 50 JIAA Cc1ccc(C)c(N2CCN(C(=O)c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)CC2)c1 169779592 YPHBWZQNPNAAEP-XMMPIXPASA-N 450.970 4.387 0 50 JIAA COc1cccc(C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1 225783404 RXKJAIZCSGABCO-UHFFFAOYSA-N 467.319 4.057 0 50 JIAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)cc2)C1 229597926 TZABOVPGLAWAFI-OWCLPIDISA-N 473.620 4.038 0 50 JIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3ccc(F)c(F)c3)CC2)C1=O 729538411 SWVYHUGVRBJFTD-HHHXNRCGSA-N 477.511 4.291 0 50 JIAA O=C1CCN(C(=O)C(F)=C2CCCC2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1 952883125 XXJGTIIJLYOMMO-UHFFFAOYSA-N 495.933 4.173 0 50 JIAA O=C(CSCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)N1CCc2[nH]c3ccc(F)cc3c2C1 2325721737 URSDGEBNDSRSTK-UHFFFAOYSA-N 494.567 4.130 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc3cccnc23)S(=O)(=O)c2ccc(C)cc2)cc1 878902 VNQISAFWGQFBHA-UHFFFAOYSA-N 461.543 4.386 0 50 JIAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1112354 MEJFPWDMQQOTSI-UHFFFAOYSA-N 454.932 4.389 0 50 JIAA COc1ccc(Br)cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2874281 YHQGUVUHYGCXBQ-LJQANCHMSA-N 473.352 4.476 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1)C12CC3CC(CC(C3)C1)C2 3878502 GYEHRICDHYLHME-LJQCHSNASA-N 487.647 4.290 0 50 JIAA CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1Cl 9225815 XSEIPQWEBFOLOU-UHFFFAOYSA-N 456.178 4.383 0 50 JIAA CN(Cc1ccccn1)C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 11784053 LGENLUWMWCRLIW-UHFFFAOYSA-N 460.597 4.223 0 50 JIAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCC(F)(F)F)c21 11784638 ODOWDAGDYIPEAD-KRWDZBQOSA-N 452.477 4.236 0 50 JIAA Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)c1ccc(-c3ccccc3F)cc1)CC2 11881067 VRMJCXBBCMAXAY-OAQYLSRUSA-N 462.525 4.085 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c1 11909407 FFVCNFOJKOKLFY-HHHXNRCGSA-N 462.594 4.169 0 50 JIAA COCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 12029419 XRQJZSOETHGAAI-XMMPIXPASA-N 478.570 4.030 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)CCC(=O)N2)cc1 12054898 SJKLFFBUIZVFNU-KCWPFWIISA-N 460.578 4.297 0 50 JIAA O=C(CC1CCCC1)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 12125912 AFEYHRFNSYSNLQ-UHFFFAOYSA-N 462.638 4.354 0 50 JIAA COc1ccccc1C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCc1nc2ccccc2[nH]1 12371735 QMHBNXMGGUFYQT-STZFKDTASA-N 466.497 4.173 0 50 JIAA COC(=O)c1cc(CNC(=O)[C@H]2Cc3ccccc3O2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 12453489 LIMKLAQVJXZHPC-JOCHJYFZSA-N 498.457 4.364 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)C(C2CC2)C2CC2)c2c(c1)ncn2CCc1ccccc1 14882234 VMSWAEQQODTWAB-UHFFFAOYSA-N 460.578 4.125 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CCC3)cc1 16193135 WGTRTMBIUFQCHN-UHFFFAOYSA-N 469.607 4.480 0 50 JIAA CCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1C(=O)OC 20191529 ZETXJUGYSRAHGZ-UHFFFAOYSA-N 494.620 4.312 0 50 JIAA COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 23129095 MTSXHBVVRJOOHV-OAQYLSRUSA-N 486.016 4.100 0 50 JIAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C(=O)OC)ccc2c1NC(=O)c1ccc(C)s1 55098757 ADRLDUNFLJUALD-INIZCTEOSA-N 487.603 4.233 0 50 JIAA Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)C2)n1 115754565 MAAZPCFGPKIZAC-URXFXBBRSA-N 469.541 4.335 0 50 JIAA CCOc1ccc2nc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)sc2c1 252429426 NISPBPSKPMKCEF-VUEDXXQZSA-N 459.527 4.259 0 50 JIAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(c2ccnc3cc(Cl)ccc23)CCCN1 2100533972 NTRSZVHFIGFRFO-FQEVSTJZSA-N 464.997 4.285 0 50 JIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1C 650862 JJZLLOCMRBPGBD-UHFFFAOYSA-N 456.472 4.346 0 50 JIAA CCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F 1064897 GTKARLRAAHIIHX-HNNXBMFYSA-N 453.457 4.178 0 50 JIAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccccc2C(=O)O)cc1 1153262 DWALFXCQKDIXBZ-KGENOOAVSA-N 450.878 4.456 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1 1154889 UFMCZVGAYZEIDW-UHFFFAOYSA-N 485.356 4.190 0 50 JIAA CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1 2238941 ZDJMQLYDMSYAKS-UHFFFAOYSA-N 469.545 4.387 0 50 JIAA COc1cccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)c1OC 11840612 HHTKNEPRSXMIDB-NRFANRHFSA-N 463.578 4.448 0 50 JIAA Cc1nc(N2CCC(N3CCC[C@H](c4ccccc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 12035376 ADYLZHOTBKTNBN-NRFANRHFSA-N 464.635 4.190 0 50 JIAA CN(Cc1ccc(OCCN2CCN(C(=O)c3ccoc3)CC2)cc1)Cc1ccc2ncccc2c1 12133275 BLDSPHIBPXUPCR-UHFFFAOYSA-N 484.600 4.297 0 50 JIAA Cc1nn(C)cc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCc5ccccc5C4)cc3c2)CC1 12159458 VRAROUBPCZGHJG-UHFFFAOYSA-N 484.600 4.157 0 50 JIAA CC(=O)Nc1ccc(CN2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)cc1 14531596 ZPPUPPDLJAESJO-UHFFFAOYSA-N 488.632 4.067 0 50 JIAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2 14755142 ZAWQBNUGJIIWCP-UHFFFAOYSA-N 473.617 4.044 0 50 JIAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cccs3)CC2)c1 14961073 AGEGMJLEYCXPLS-QFIPXVFZSA-N 456.608 4.349 0 50 JIAA COc1cccc(-n2cc(CN[C@@H]3CCc4c(sc5ncn(Cc6ccccc6)c(=O)c45)C3)cn2)c1 14976549 RISMNJLOCUUIQM-OAQYLSRUSA-N 497.624 4.348 0 50 JIAA COC(=O)c1sc2nc(CN(C)[C@@H]3CCOC3)ccc2c1NC(=O)c1ccccc1Cl 15002246 AJAYYKUGMZUVEL-CQSZACIVSA-N 459.955 4.209 0 50 JIAA COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 40556749 OCBMECSFDVUYQN-ROUUACIJSA-N 464.518 4.456 0 50 JIAA in-vitro CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 208543555 PNSCXPJSTAMZCE-WSDLNYQXSA-N 484.618 4.463 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1cc(F)cc(F)c1)CC2 299767580 HSSPRGQMETWGLA-RPBOFIJWSA-N 491.538 4.424 0 50 JIAA Cc1cccc(-n2c(S)nc3cc(C(=O)N[C@H](C)c4ccc5nc(O)[nH]c5c4)ccc3c2=O)c1C 918599738 AQOCAZQFRCWYDN-OAHLLOKOSA-N 485.569 4.364 0 50 JIAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2cc(C3CCCCC3)no2)CCCN1 1875242534 SFDQYGKXFFLDIU-JOCHJYFZSA-N 466.626 4.115 0 50 JIAA C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(Cc1ccc3[nH]ccc3c1)Cc1cccs1)C2=O 1875322099 IEMCKQLGEHQINE-NSYGIPOTSA-N 464.591 4.259 0 50 JIAA Cc1nn(Cc2nc(CCCO)nn2-c2ccccc2OC(F)(F)F)cc1-c1ccccc1 1875348632 XKNIHODODGAMNQ-UHFFFAOYSA-N 457.456 4.311 0 50 JIAA CCOC(=O)c1sc(NC(=O)COc2ccc(Br)cc2)c(C(=O)OCC)c1C 846879 UGZPJWCATDYYDX-UHFFFAOYSA-N 470.341 4.190 0 50 JIAA O=S(=O)(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 1107133 ASASIGROUHTVSX-UHFFFAOYSA-N 474.991 4.175 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CCCC3=O)cc1 1110013 QWYPBVJFUMYEGK-UHFFFAOYSA-N 464.905 4.439 0 50 JIAA COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1OC 1140939 YUAIQOBNBZUJNQ-UHFFFAOYSA-N 489.597 4.162 0 50 JIAA Cc1cc(Cl)c(S(=O)(=O)N(C)c2ccccc2)cc1OCC(=O)NC1CCCCC1 2850713 MWFLSQVTXHDAPQ-UHFFFAOYSA-N 450.988 4.301 0 50 JIAA COc1cc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc(OC)c1 3045783 WTPFKUKJWDYMCJ-UHFFFAOYSA-N 463.563 4.080 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(OC)c(C)c5C)CC4)c3C2=O)cc1 11790761 VCPMQYMXFAQCDZ-UHFFFAOYSA-N 499.611 4.439 0 50 JIAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1 12161233 DQURCDHZDQZVST-CUVVAGTFSA-N 450.604 4.374 0 50 JIAA Cc1nn(C)cc1CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 12245196 AAFRKVDNVARRFP-MHZLTWQESA-N 457.622 4.252 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@H]3CCc4ccccc4C3)cnc21 14539134 MFAMAECEFJPKPV-IBGZPJMESA-N 488.544 4.284 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccccc3)cnc21 14743988 LHGOMRHPTXMSNX-UHFFFAOYSA-N 472.545 4.263 0 50 JIAA COc1ccc(OC)c(CN2CCC3(CC2)C[C@@H]3C(=O)N(C)CCOc2ccc(C)cc2)c1 14878734 UXXIZYSRCKCBHI-XMMPIXPASA-N 452.595 4.152 0 50 JIAA CCCN(CC1CC1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14955256 ZNWLXXAQBKSEGM-QFIPXVFZSA-N 471.642 4.132 0 50 JIAA O=c1c(CN2CCN(c3ccccn3)CC2)cc2ccc(Cl)cc2n1CCOc1ccccc1 14982465 BSZLSKWJQGYFMC-UHFFFAOYSA-N 474.992 4.451 0 50 JIAA Cc1ccc(Cn2c(C)cc(=O)c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C2CC2)o1 15003123 FRQIGWJEZOCWIZ-RMKNXTFCSA-N 471.601 4.455 0 50 JIAA O=C(c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2)N1CCN(c2ccc(Cl)cc2)CC1 169759592 FQUFEAOCLPSFGP-JOCHJYFZSA-N 457.361 4.424 0 50 JIAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229893364 JAFDGZSPSJQGBP-XUJYPJAKSA-N 486.531 4.357 0 50 JIAA O=C(Cc1ccc(N2CCC(N3CCC([C@H](O)c4ccccc4)CC3)CC2)cc1)N1CCCC1 299768380 JEDSIOVBEJLZER-GDLZYMKVSA-N 461.650 4.266 0 50 JIAA COc1ccc(CN2CCC(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)CC2)cc1 1775942409 JTOYCPXEQIMPFK-YHBQERECSA-N 475.633 4.238 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N2CCN(CC)CC2)cc1F 1775975081 DHABJNZCRPYYRM-FGZHOGPDSA-N 462.569 4.345 0 50 JIAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(O)(CN1CCC(c3noc4cc(F)ccc34)CC1)C2 1875334123 YZHYCOZOYFCQMV-OALUTQOASA-N 459.562 4.439 0 50 JIAA COc1ccc(Cn2ncc(C)c2NC(=O)c2cc3cc(Br)ccc3c(=O)[nH]2)cc1OC 1875357763 VXRKCXTVXGKACN-UHFFFAOYSA-N 497.349 4.113 0 50 JIAA COc1cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c(OC)cc1Cl 1194389 QHIMPOAUMNQWQM-UHFFFAOYSA-N 496.010 4.245 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1198343 WGJJXMWNXMAOLN-UHFFFAOYSA-N 466.559 4.431 0 50 JIAA O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3O)C4=O)cc2C(=O)N1c1ccccc1O 1233572 SZORRHGDLFDXQY-UHFFFAOYSA-N 492.443 4.491 0 50 JIAA Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(N(c2ccccc2)c2ccccc2)n1 2364674 IFWOJZLFZPBWBW-UHFFFAOYSA-N 455.541 4.385 0 50 JIAA CC(=O)c1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)c1 2842820 UCOIQTMCUQLJKC-UHFFFAOYSA-N 491.392 4.486 0 50 JIAA COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1OC 9059209 BCVRHKLWCSJGCB-QFIPXVFZSA-N 489.597 4.277 0 50 JIAA CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCCC[C@H]2c2cccnc2)c1 11790539 PXOCWFGAJBUCMH-DEOSSOPVSA-N 464.610 4.329 0 50 JIAA O=C(c1ccc(N2CCC(NCCc3nc(-c4ccccc4)cs3)CC2)cc1)N1CCOCC1 12455141 RTGSJEFGKYMFJM-UHFFFAOYSA-N 476.646 4.084 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(C)c(C)c3)cnc21 14542903 YHQYLHSXHQAPJE-GOSISDBHSA-N 450.539 4.047 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)cc(F)c3)n2)cc1NC(=O)C(C)C 16651412 BGMPZSUIPWHTKD-HNNXBMFYSA-N 454.477 4.291 0 50 JIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)nc3n2)cc1 33271827 MIXPCWBEHXQVOT-UHFFFAOYSA-N 484.457 4.220 0 50 JIAA Cc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl 95400481 HNEABSCDRFXRFF-MRXNPFEDSA-N 467.772 4.415 0 50 JIAA COc1cccc(NC(=O)CC[C@@H]2CN(Cc3ccc(Cl)cc3)CC[C@@H]2N2CCOCC2)c1 206152908 INRVIRMEEPYJSQ-BWKNWUBXSA-N 472.029 4.290 0 50 JIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1cccc(OC(F)F)c1)CC(=O)O3 252508145 XEEZIODYBFBRBM-SFHVURJKSA-N 471.456 4.075 0 50 JIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 299784599 HILYHBUQYNGXQU-IBGZPJMESA-N 486.494 4.240 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N2CCOCC2)C1 299787490 MKWWAHOEWSOENB-IBGZPJMESA-N 479.602 4.215 0 50 JIAA COc1ccc(Br)c2sc(NC(=O)[C@H](CCS(C)(=O)=O)c3ccccc3)nc12 1875354697 LYCQOSIPOVPZAA-CYBMUJFWSA-N 483.409 4.224 0 50 JIAA CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1 1074000 GMLXPJJACPUOME-UHFFFAOYSA-N 497.374 4.220 0 50 JIAA CCOc1ccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3ccc(OCC)cc3)cc2)cc1 3880011 LRKSENUDKSJTMB-ZEQRLZLVSA-N 496.604 4.188 0 50 JIAA O=c1/c(=C\c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)sc2nc3ccccc3n12 6296771 GSFADBPMYSMXKE-BUVRLJJBSA-N 484.558 4.378 0 50 JIAA CCC(=O)Oc1ccc(C(=O)NCc2cccc(CNC(=O)c3ccc(OC(=O)CC)cc3)c2)cc1 9426172 MFBQHLIRGAHJNH-UHFFFAOYSA-N 488.540 4.177 0 50 JIAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559859 QDJWFYHUVFCMGN-MRXNPFEDSA-N 458.308 4.107 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC([C@@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1 11791254 AEPHPUHVRYUFHJ-FQLXRVMXSA-N 471.601 4.179 0 50 JIAA O=C(Nc1ccc(N2CCC(NCc3cnc4ccccn34)CC2)cc1)c1ccc2c(c1)OCO2 11911794 TZOCPXZMZXIXCD-UHFFFAOYSA-N 469.545 4.074 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NCCc1cccc(Cl)c1)CC3 12034568 CJVOAYBRLKKGOS-LJQANCHMSA-N 450.995 4.244 0 50 JIAA COC[C@@H](C)Nc1ncnc2sc(C(=O)NCc3csc(Cc4ccccc4)n3)c(C)c12 12202743 BYQNNYLCKJYSSX-CQSZACIVSA-N 467.620 4.424 0 50 JIAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C[C@@H]3CCC(=O)N3)C(C)C)c2n1Cc1ccccc1 12242544 PDRZJLDQBKHAFX-NRFANRHFSA-N 489.620 4.117 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC(c3nc4cc(F)ccc4[nH]3)CC2)(Cc2cccs2)N1 12242568 VVNWXIGEGOLSAN-XMMPIXPASA-N 454.571 4.141 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2F)C4)c1 19795162 YZGQGZQSDPGTCO-IBGZPJMESA-N 463.578 4.344 0 50 JIAA COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)ccc1O 263586537 VLLNOIVROQCLIW-HNNXBMFYSA-N 490.464 4.338 0 50 JIAA biogenic COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)O)CC2 299784315 XDHLJWVWPOHIIP-NZQKXSOJSA-N 473.013 4.471 0 50 JIAA COc1ccc([C@H]2[C@H](C(=O)N=c3ccn(C4CCOCC4)[nH]3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873659 OQNUDGJMPOQAMM-SQHAQQRYSA-N 488.588 4.097 0 50 JIAA COc1cccc([C@H](CNC(=O)[C@H](O)c2ccsc2)NC(=O)c2cc3c(C)ccc(F)c3[nH]2)c1 2325877198 MGKIXASTCIJMMT-JTHBVZDNSA-N 481.549 4.006 0 50 JIAA O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 1161623 GQKFUOHDXCSLNF-UHFFFAOYSA-N 476.913 4.037 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nnc2-c2cccnc2)cc1 2378005 QLTPXDQWEVYGRS-UHFFFAOYSA-N 460.515 4.432 0 50 JIAA Fc1ccc(NC(=S)Nc2cnn(Cn3cc(NC(=S)Nc4ccc(F)cc4)cn3)c2)cc1 2799522 XONJBVZKGZMCOJ-UHFFFAOYSA-N 484.561 4.481 0 50 JIAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 9262224 YRZZRWVDPNEHGV-CYBMUJFWSA-N 489.395 4.052 0 50 JIAA CCN(Cc1ccccc1)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11912465 KLYNUVRMWIRPCZ-MUUNZHRXSA-N 455.558 4.026 0 50 JIAA CCCCN(C)C(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1 12152041 FDHQWOVVJCOMJT-RPLLCQBOSA-N 495.687 4.272 0 50 JIAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCc2csc(-c3ccccc3)n2)nn1 12162331 LFJROGCRWGAVCW-UHFFFAOYSA-N 463.538 4.071 0 50 JIAA O=C(NCCOc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccccc2)C1 14749518 VEJFEWWIIFVCCF-XZOQPEGZSA-N 475.564 4.098 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC(O)(c2cccnc2)CC1 15006949 DJJFZKBFVNKAJB-SANMLTNESA-N 475.564 4.057 0 50 JIAA CC[C@H](C(=O)NC[C@H](C)Cn1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)c2c1CCC2 20607599 HCBKZKPOAJRTTN-SMDDNHRTSA-N 465.442 4.318 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)(c2ccccc2Cl)C1=O 244866575 VYNLVJBADSLURT-YKQNXRHISA-N 475.029 4.191 0 50 JIAA COc1ccc(C[C@H](NCc2nc(N)nc(=Nc3ccccc3C)[nH]2)c2ccc(OC)cc2)cc1 499056052 ZNELFXLCMMKEAT-DEOSSOPVSA-N 470.577 4.019 0 50 JIAA CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)CC(=O)c2cccc(Br)c2)c(F)c1 2325827017 RYGXYQJUWPVKJR-LBPRGKRZSA-N 464.287 4.182 0 50 JIAA Cc1ccc(Oc2ccc(C(=O)N3CCC[C@](O)(c4cn(CC5CC(F)(F)C5)nn4)CC3)nc2)cc1 2325852494 IAMPPJAHBOTXHX-RUZDIDTESA-N 497.546 4.333 0 50 JIAA CSC[C@H](C)C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)Cc1c(Br)ccc(F)c1F 2325877153 KMABRDLLBPFSLX-VXOKYEDTSA-N 497.405 4.167 0 50 JIAA O=C(N[C@H](C(=O)Nc1ccc(Br)cc1F)c1ccccc1)c1coc([C@@H]2CCCN2)n1 2325879801 IOJKQPKYFXFFQV-HKUYNNGSSA-N 487.329 4.111 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3C)C2)c1 1053022 IAANUWCRWVFTEB-DEOSSOPVSA-N 483.615 4.297 0 50 JIAA COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 1158170 OAYQDHVPLZMUFL-UHFFFAOYSA-N 450.520 4.500 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 1190204 LYCZKYOIMUARLF-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA Nc1nc(SCc2nnc(SCC(=O)O)n2-c2ccccc2)nc2sc3c(c12)CCCC3 1802984 SPRISILOMIVCIR-UHFFFAOYSA-N 484.632 4.202 0 50 JIAA Cc1cc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)ccc1Br 2982610 HBLANHWRUFODDS-UHFFFAOYSA-N 465.291 4.181 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)c(C)c1 12038734 JRKWMZXDARPAFH-MUUNZHRXSA-N 479.596 4.484 0 50 JIAA CC[C@H](N1C(=O)N[C@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418729 FCNWCWMJZWPSSC-HQERBGSFSA-N 493.526 4.230 0 50 JIAA O=C(c1cc2cc(C3(O)CCN(C/C(Cl)=C/c4ccccc4)CC3)ccc2o1)N1CCOCC1 14999480 PNFGAUUHGNANBV-KQWNVCNZSA-N 480.992 4.469 0 50 JIAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C(C)C)cc1 20602181 RYNUMQVVXVXPSC-UHFFFAOYSA-N 471.623 4.477 0 50 JIAA c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1 45315610 FPEIJQLXFHKLJV-UHFFFAOYSA-N 494.603 4.043 0 50 JIAA in-vitro O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101074164 MIAYWCUYGJNSGB-HZVDNRATSA-N 485.765 4.467 0 50 JIAA COc1cc(OC)cc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2)c1 225499208 UHVKTVHJBSGINX-QHCPKHFHSA-N 482.558 4.261 0 50 JIAA Cc1cc(C(=O)NC2CCN(C(=O)c3ccccc3-c3nc(-c4cccc(Cl)c4)no3)CC2)no1 1318404378 PJZIEDWCBXIDDU-UHFFFAOYSA-N 491.935 4.388 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 656622 ZXOFQQLDZKOMTM-UHFFFAOYSA-N 452.532 4.120 0 50 JIAA Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(=O)n(-c2ccccc2)n1C 901820 WYLUGIJPADNTBD-UHFFFAOYSA-N 489.479 4.284 0 50 JIAA O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccc(Br)cc1 1444499 AQMHBQXZTVAOIK-UHFFFAOYSA-N 474.262 4.054 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(F)cc2)cc1OC 2065722 LSWATMXDEHIWER-UHFFFAOYSA-N 476.570 4.045 0 50 JIAA COc1cc2c(cc1NC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1)oc1ccccc12 2855563 HNBJDEAYZIMVLI-HXUWFJFHSA-N 478.526 4.221 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1 2986008 PABDCGJLQVRUKQ-PXLXIMEGSA-N 476.510 4.066 0 50 JIAA COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc(Br)c1OCC(N)=O 4489428 CBKYCRPTIMXRJK-UBWJNLJSSA-N 451.405 4.160 0 50 JIAA CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCc2ccccc2Cl)CC1 8598522 REFVINJODKIDAK-UHFFFAOYSA-N 465.985 4.325 0 50 JIAA aggregator CC(=O)Nc1nonc1N1C(=N)S/C(=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C1=O 8868183 MWFKGOKSNWAYRY-LANNQIRMSA-N 479.396 4.242 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)sc2c1CCN(C(=O)C1CCCCC1)C2 11812777 VKZNRGYTBLWSLH-UHFFFAOYSA-N 497.038 4.454 0 50 JIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3ccc4nsnc4c3)CC2)n(C)n1 11869288 SIIKHMHJVZFDIW-VWLOTQADSA-N 488.661 4.329 0 50 JIAA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 12381075 KUCPSPMZUBRLTA-CYBMUJFWSA-N 492.325 4.112 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)Cc3ccccc3F)cnc21 14532562 ACLRYDWUPCZGFF-RDJZCZTQSA-N 468.529 4.000 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCC(C)C)cnc2n1CCCc1ccccc1 14740849 RKFAKICJFHMXGR-FQEVSTJZSA-N 478.593 4.499 0 50 JIAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cc4ccccc4[nH]2)CC3)o1 14967242 YUHGCBINEIRMEF-HSZRJFAPSA-N 490.608 4.074 0 50 JIAA Cc1nonc1CN(C)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 14990368 CJIPWDFQEQBOMH-MDZDMXLPSA-N 464.541 4.232 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)CN2CCCCCC2)sc2c1CCC2 16193226 TXKPULFZXNTADV-UHFFFAOYSA-N 455.580 4.090 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@H]2[C@@H]1Sc1[nH]c(=O)sc1C21CCCCC1 238923571 OWEJXHLHUPFABP-OXODIDRGSA-N 470.591 4.323 0 50 JIAA O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239038928 FDMIDSMXACLHQP-NQNIXMJNSA-N 491.385 4.052 0 50 JIAA CCOC(=O)[C@H](Cc1ccc(OC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1)NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 239347265 MORNFWPEAYSCAK-OPOYYOQMSA-N 453.579 4.055 0 50 JIAA Brc1cccc(N2CCN(CN3CCN(c4cccc(Br)c4)CC3)CC2)c1 242648561 RADHFXNUNJGEPT-UHFFFAOYSA-N 494.275 4.113 0 50 JIAA Cc1ccccc1-c1cc(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)n[nH]1 747880060 TVCOUVBXKHHSMQ-UHFFFAOYSA-N 457.515 4.198 0 50 JIAA COc1cccc(-c2cnc([C@H]3CCCN3Cc3nc(Nc4ccc(C)cc4)[nH]c(=N)n3)[nH]2)c1 1875317588 DSGQVGIYLQTOHC-OAQYLSRUSA-N 456.554 4.072 0 50 JIAA Cc1ccc(OCc2nc(C(=O)N(C)CC3CN(C(=O)OCc4ccccc4)C3)cs2)cc1 1875333785 LQVUICGRPIBVMJ-UHFFFAOYSA-N 465.575 4.371 0 50 JIAA C[C@@H](C(=O)N[C@@H]1CCC[C@H]1NC(=O)c1occc1-c1ccccc1)n1ccc(C(F)(F)F)n1 2325828865 UEOLVQFYZQPXBZ-BMGDILEWSA-N 460.456 4.190 0 50 JIAA O=C([C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@@H]1c1cc(F)cc(F)c1F 2325877130 JYZXZJYQMSBMTD-MSYCTHLASA-N 464.484 4.497 0 50 JIAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 665656 FBODHGQDEWJAJH-UHFFFAOYSA-N 475.501 4.379 0 50 JIAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12 1022406 AEQAXPMRTQJDQT-SIAIGSQXSA-N 453.538 4.473 0 50 JIAA O=C(Nc1nc2ccc(Br)cc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1196190 SYPXUZMUVXVLNM-UHFFFAOYSA-N 480.409 4.486 0 50 JIAA C[C@]1(O)N(CCCCCCN2C(=O)OC3(CCCCC3)[C@@]2(C)O)C(=O)OC12CCCCC2 2491529 CJNRTKUITDJABS-FGZHOGPDSA-N 452.592 4.274 0 50 JIAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)Nc2ccccc2)c1C 2764002 OGDDKQXRKFOFDX-UHFFFAOYSA-N 462.483 4.454 0 50 JIAA CCO[C@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 4654789 ULLNJSBQMBKOJH-JPHCZMGXSA-N 478.585 4.496 0 50 JIAA in-man COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2ccccc2OC(F)(F)F)cc1 12281259 UVYUSGZMCCPYHG-IBGZPJMESA-N 450.457 4.043 0 50 JIAA COc1cccc([C@@H]2CC(=O)Nc3c2c(=O)n(Cc2ccc(F)cc2)c2nc4ccccc4n32)c1OC 12371637 DXKUTDWNLNRFOJ-IBGZPJMESA-N 498.514 4.328 0 50 JIAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)S(=O)(=O)/C=C/c2ccccc2)c1 14881291 WKVVZYQRXDCTCI-WMJZSHNHSA-N 452.576 4.498 0 50 JIAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 14957746 RVXHCOAHAKEESU-HHHXNRCGSA-N 494.639 4.269 0 50 JIAA Cc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)NCc3ccccc3)C2=O)cc1 15931678 YGWBOARINPBSDT-DEOSSOPVSA-N 457.599 4.246 0 50 JIAA CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1 16701200 LRPHFFHREBZXDR-PXLXIMEGSA-N 465.575 4.198 0 50 JIAA COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2cccnc2)c(OC)c1 20343343 VCDCLERDLLLPFT-UHFFFAOYSA-N 496.614 4.266 0 50 JIAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1cc(C)c(OC)cc1C)CC2 20601009 NUGCMOLADQXIBS-UHFFFAOYSA-N 496.629 4.002 0 50 JIAA CCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2OCC)CC1 43190916 VDHDDBDNCQNJAQ-UHFFFAOYSA-N 451.350 4.389 0 50 JIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 241684919 QGKSRJVIAXYZBL-PKRADWSKSA-N 470.557 4.047 0 50 JIAA CC(=O)N1CCC(CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)(N2Cc3ccccc3C2=O)CC1 952963719 GEPQHCYPBBHNEB-DLHGZHJBSA-N 477.649 4.135 0 50 JIAA COc1cc2c(cc1OC)CN(C(=O)COc1cc(O)c3c(=O)cc(-c4ccccc4)oc3c1)CC2 1860384735 FBNNWLRBWFCIBF-UHFFFAOYSA-N 487.508 4.147 0 50 JIAA O=C(O)[C@]1(Cc2cn([C@H]3CC[C@@H](C(=O)NC[C@@H]4C(F)(F)C45CCCC5)CC3)nn2)CC=CCC1 1875357068 ZLICPGIDYSRZOT-JBYGMCGMSA-N 476.568 4.305 0 50 JIAA COc1cc(Cc2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)ccc1S(C)(=O)=O 2325819918 VAQVXSUXTGFQHZ-JKSUJKDBSA-N 463.353 4.106 0 50 JIAA O=C(Nc1ncc(Br)cc1Br)c1ccccc1I 1100733 UPHWMNMJBXOFDW-UHFFFAOYSA-N 481.913 4.464 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OCC)c(Cl)c2)sc(C(=O)OC)c1C 2145446 MUCKTCFDHUJMTA-UHFFFAOYSA-N 484.983 4.199 0 50 JIAA COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 2851621 ZMHOOQNITAEUEF-FQEVSTJZSA-N 473.909 4.054 0 50 JIAA CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 4097450 RMRJXGBAOAMLHD-LDFHUFRKSA-N 467.650 4.414 0 50 JIAA in-vitro COC(=O)c1cccc(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)c1 11788306 DIWOETGRHXFXAM-XMMPIXPASA-N 484.543 4.083 0 50 JIAA CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCC[C@H](c3ccccc3)c3ccco3)CC2)cc1 11840015 MEDDQNPINUUEQP-RUZDIDTESA-N 482.650 4.279 0 50 JIAA CC(C)Cn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCCc1nc(-c3ccccc3)cs1)C2 14536367 PZNSGZZCBGPVKV-LJQANCHMSA-N 451.640 4.054 0 50 JIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N(C)C)C(=O)c1ccc(OC)c(OC)c1 14970991 QSESUUIWXRKPRT-UHFFFAOYSA-N 457.958 4.260 0 50 JIAA CCN1CC[C@H](CN(C)C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)C1 14983383 UELAMMYFKYMWIA-JOCHJYFZSA-N 475.637 4.401 0 50 JIAA Cc1ccc(C)c(Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(-c3ccccc3)c2=O)c1 20357143 YBMXAVUWCQJYHC-UHFFFAOYSA-N 482.584 4.147 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(F)cc5F)CC4)c3C2=O)cc1 67820342 YGEJKFINHCDYNH-UHFFFAOYSA-N 477.511 4.092 0 50 JIAA CCCCN(Cc1ccccc1)Cc1ccc(C(=O)NCc2cn3cc(C)sc3n2)c(=O)[nH]1 67833760 HIQYNOATCXGMIA-UHFFFAOYSA-N 463.607 4.125 0 50 JIAA COc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1Cl 101087327 VSVKNUJOZBBXPG-XGHQBKJUSA-N 462.999 4.157 0 50 JIAA CSc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758696 XNZRWSPBMIQKJN-DEOSSOPVSA-N 490.629 4.045 0 50 JIAA COc1cc([C@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471436 SIBKSUDEUAESRN-KRWDZBQOSA-N 473.909 4.494 0 50 JIAA Cc1cccc(NC(=O)[C@H]2CCCN(Cn3nc(-c4ccc(F)c(F)c4)c4ccccc4c3=O)C2)n1 919943996 OFTTYMSQIYEURX-IBGZPJMESA-N 489.526 4.353 0 50 JIAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc(-n2cnnc2)ccc1Cl 679764 JIWZWCXGMAZZAP-UHFFFAOYSA-N 451.836 4.028 0 50 JIAA CCOC(=O)c1sc(NC(=O)COc2cccc(Br)c2)c(C(=O)OCC)c1C 729993 MOCOOZUFVOFQBZ-UHFFFAOYSA-N 470.341 4.190 0 50 JIAA COc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCCc4ccccc43)c(=O)c2c1C 936967 CEKKIXGCEYBTRY-UHFFFAOYSA-N 488.569 4.007 0 50 JIAA COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1169840 WAVRSTSJFQXJRZ-UHFFFAOYSA-N 488.993 4.177 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1220795 RCWONLANGFSEKE-UHFFFAOYSA-N 466.559 4.314 0 50 JIAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)C[C@@H]1C 1458703 PVGRJOUXXQJOCY-BVZFJXPGSA-N 467.525 4.202 0 50 JIAA O=C([C@@H]1CC12CCN(Cc1nc(-c3ccccc3)cs1)CC2)N1CCN(Cc2ccccn2)CC1 11910424 HFEXSOAQCZANKT-DEOSSOPVSA-N 487.673 4.152 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N[C@@H](C)c2cccc3ccccc23)(c2ccccc2)C1=O 12184776 AGCSFQTXWIASBV-WTYVLRPYSA-N 458.558 4.141 0 50 JIAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2Cc2ccccc2OC(F)(F)F)cc1 12281261 UVYUSGZMCCPYHG-LJQANCHMSA-N 450.457 4.043 0 50 JIAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c1 14990308 VPZNEJQPWWXADX-UHFFFAOYSA-N 450.604 4.414 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 14999041 AFYDONUTMOKIST-DCFHFQCYSA-N 491.613 4.219 0 50 JIAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N(C)[C@@H](C)c4ccon4)c3C3CC3)n2)c1 15003118 JTOAAQMWGPCNGG-HNNXBMFYSA-N 474.521 4.045 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccco3)C2=S)cc1 16319869 JNQGGWRVHVYKDL-NRFANRHFSA-N 495.532 4.127 0 50 JIAA CCOC(=O)c1c(C(F)(F)F)nc2c(I)cc(C(F)(F)F)cn12 40566594 COZNRFFDIHIHGT-UHFFFAOYSA-N 452.092 4.153 0 50 JIAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101960336 MIAYWCUYGJNSGB-IQGAEYHTSA-N 485.765 4.467 0 50 JIAA COC(=O)CC[C@@H]1CN(Cc2ccc(C)cc2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 207925977 CMLXTGCPDVKYKY-NOZRDPDXSA-N 453.602 4.100 0 50 JIAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NC[C@@H](c1ccc(F)cc1)c1c[nH]c2ccccc12 334160336 BFWVMGXQMZZAQB-SQJMNOBHSA-N 484.531 4.086 0 50 JIAA Cn1c2ccc(Br)cc2c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc21 670417503 AYZSRJOZUHFJHF-UHFFFAOYSA-N 486.439 4.456 0 50 JIAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnc2c1 1875321801 WEAQWUSQBMSUSP-UHFFFAOYSA-N 454.490 4.043 0 50 JIAA CC(C)(C)Nc1ccc(-c2nc(CCCn3cncn3)n(Cc3ccc4ccccc4n3)n2)nc1 1875348659 YDYXLMNZLOIPDF-UHFFFAOYSA-N 467.581 4.371 0 50 JIAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 724313 YIROYCYXMNXFFY-UHFFFAOYSA-N 488.734 4.248 0 50 JIAA C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1133544 AOPZYSFMVHOEMJ-INIZCTEOSA-N 454.504 4.001 0 50 JIAA O=C(CSc1nnc(SCC(=O)Nc2ccc(F)cc2)s1)Nc1ccc(F)cc1 2143958 SHWBSIVSHSCKFD-UHFFFAOYSA-N 452.533 4.278 0 50 JIAA COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1OCC(=O)O 2168082 XUZWRXUTXIARES-IUXPMGMMSA-N 478.320 4.158 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc3c(c2c1=O)CCCC3 2352027 JVEKRSJYNYYFAI-UHFFFAOYSA-N 459.593 4.105 0 50 JIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(C)cc3)c(N3CCOCC3)nc2c1 11788049 WJSKSOZRALONMK-RUZDIDTESA-N 475.589 4.210 0 50 JIAA CC(C)Cn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SCc1ccccc1Cl 11882187 FJBMYQRSKIOJAN-UHFFFAOYSA-N 469.007 4.497 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3ccc(C(F)(F)F)cc3F)CCC(=O)N2)cc1 11998942 SYUZDVFHWNTTQX-JOCHJYFZSA-N 452.448 4.141 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)cc2nc(-c3ccccc3)n(C)c12 12152223 QFTKOLGKUMOPRK-JOCHJYFZSA-N 497.477 4.254 0 50 JIAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1 12285394 GZXYRBWTHYCIJA-XMMPIXPASA-N 450.332 4.499 0 50 JIAA O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc(F)c(Cl)c1 12376462 CAEYYTFWYQEHTR-UHFFFAOYSA-N 463.896 4.363 0 50 JIAA biogenic,in-vitro CCn1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2cccc(F)c2)[C@@H]3OC)c(C)n1 12450062 USSJZUJIJGPWJC-FTJBHMTQSA-N 476.596 4.384 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCC[C@@H]2c2nccs2)c2c(c1)ncn2Cc1ccc(F)cc1 14985571 YBBNWNCYYWONGJ-OAQYLSRUSA-N 493.564 4.242 0 50 JIAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 14992048 UOAXBTCBPBHDCA-DHIUTWEWSA-N 477.634 4.321 0 50 JIAA CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 16346968 AOKZTLADYUCBKN-UHFFFAOYSA-N 460.596 4.086 0 50 JIAA O=C(Nc1ccc(N2CCC(NC[C@H]3CCCN(c4ncccn4)C3)CC2)cc1)c1ccccc1F 20654110 GPGLMJKJLWTYGM-OAQYLSRUSA-N 488.611 4.343 0 50 JIAA CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO 118905508 MRPGRAKIAJJGMM-GXTWGEPZSA-N 469.843 4.323 0 50 JIAA C[C@H](Oc1ccccc1)C(=O)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753057 YHTOXXRKDHWFMJ-KRWDZBQOSA-N 469.383 4.345 0 50 JIAA O=C(Cn1nnc(-c2ccsc2)n1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 229734747 GPOWDXAUQHSXPC-IYZFKJLYSA-N 460.519 4.411 0 50 JIAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCC[C@H]([C@@H]2C[C@H](N)CCO2)C1 1775988926 RHZYLRPXAZMTNW-CECAUBDESA-N 465.425 4.083 0 50 JIAA CC(C)Oc1ccc(-c2cccc([C@H](C)N(C)C(=O)c3cc(S(N)(=O)=O)ccc3O)c2)cc1 1875362260 YFVOELXKXWYHGD-KRWDZBQOSA-N 468.575 4.327 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc(OC)c1OC 881762 BJKRURKISQPEGL-UHFFFAOYSA-N 453.358 4.219 0 50 JIAA COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)c1 2688520 MEWVCLMADCOLFB-UHFFFAOYSA-N 460.461 4.028 0 50 JIAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2802161 OPQUUCMOPKPGRK-LBPRGKRZSA-N 462.877 4.120 0 50 JIAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc(OC)c1OC 9559806 FDEZCCRQRMPFOB-QGZVFWFLSA-N 479.529 4.497 0 50 JIAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1=O 11910744 UWZDHBIEBNUVFM-VWLOTQADSA-N 457.574 4.427 0 50 JIAA CCc1cc(C(=O)NC[C@H]2Cc3cc(-c4cc(OC)ccc4OC)cc(Cl)c3O2)n(C)n1 11998020 CTYWGJUNBKZZNH-GOSISDBHSA-N 455.942 4.054 0 50 JIAA COc1ccc(CN2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c2ccccc12 12281611 RMYYVMFROHMOQO-VWLOTQADSA-N 473.577 4.218 0 50 JIAA CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)s1 12468435 JEYQYQRGPWTHMX-UHFFFAOYSA-N 466.592 4.401 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](N(C)Cc1nc3ccccc3s1)CC2 14747135 HEIKJCRRQXUFEW-LJQANCHMSA-N 459.619 4.291 0 50 JIAA COc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N4CCC([C@H](O)c5ccccc5)CC4)C3)nc2c1 39447336 IKMMSTZPLYZALD-ATIYNZHBSA-N 474.605 4.135 0 50 JIAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1 225501116 QPQIHSPAYZBJER-DEOSSOPVSA-N 497.517 4.401 0 50 JIAA O=C(CCC(=O)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1)c1ccc(F)cc1 299783659 WVDFVUILPYBERS-JOCHJYFZSA-N 450.514 4.249 0 50 JIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1 409413111 CQFKQVYPHGTOSN-CPPMQADQSA-N 454.655 4.441 0 50 JIAA biogenic CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2)C1 1436622163 KDIXQKXNRGXNPL-NNWRFLSQSA-N 457.615 4.092 0 50 JIAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(O)ccc3C(F)(F)F)CC2)c(C)c1C 1875345650 DZDHKOXRNPOTFL-UHFFFAOYSA-N 484.540 4.100 0 50 JIAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Br)c1 673724 WEBMTQIPECRYFA-UHFFFAOYSA-N 482.381 4.032 0 50 JIAA CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccccc3I)CC2=O)cc1 1129361 WFITYDIKTBHWTP-AWEZNQCLSA-N 464.303 4.070 0 50 JIAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCN2CCC[C@H]2C1 8444803 OIHDSMHPHPZZFH-AWEZNQCLSA-N 494.315 4.098 0 50 JIAA O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 8448202 LOOKSXQWHUIKFN-IQTFSTCVSA-N 462.505 4.056 0 50 JIAA COC(=O)c1ccc(NC(=O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 9235217 RUPIBVRMLQUDIB-UHFFFAOYSA-N 458.558 4.060 0 50 JIAA Cc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)N2CCCC2)cc1 9428390 JMSNTJXUDYTIGP-UHFFFAOYSA-N 463.603 4.048 0 50 JIAA COCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 12029414 XRQJZSOETHGAAI-DEOSSOPVSA-N 478.570 4.030 0 50 JIAA COc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(SC)cc2)cc(OC)c1OC 12052536 MRCXBOWETFPKGQ-LJQANCHMSA-N 470.591 4.315 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N[C@H](C)c3nc(C)cs3)cc(NC(C)=O)c2n1C 12078876 KOFJIHFFYDPYCN-CQSZACIVSA-N 463.563 4.463 0 50 JIAA CC(=O)Nc1cc(C(=O)NCc2cc3ccccc3[nH]2)cc2ncn(CCc3ccccn3)c12 12151841 QDCYZWGMABYSOO-UHFFFAOYSA-N 452.518 4.044 0 50 JIAA COc1ccccc1-n1c(=O)n(Cc2nc(-c3ccccc3Cl)oc2C)c(=O)c2cccnc21 12372659 PXZHEJPNYYTIJF-UHFFFAOYSA-N 474.904 4.221 0 50 JIAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14745412 RKZXOMPDAVJABS-LJQANCHMSA-N 481.691 4.205 0 50 JIAA O=C(CC1CCCC1)N1CCC(Oc2cccc(CN3CCN(C(=O)c4ccco4)CC3)c2)CC1 14980005 CKPMXCWRMJCKAJ-UHFFFAOYSA-N 479.621 4.188 0 50 JIAA CCN1CCC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 240444264 FXBOTGJZPGRWHN-NOTUOJBMSA-N 479.621 4.097 0 50 JIAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCC2)cc(Br)c1O 844300 FRDJFSHCSWEULN-QGZVFWFLSA-N 453.333 4.057 0 50 JIAA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1167912 SUKOVVJQQVOGPI-BOPFTXTBSA-N 454.236 4.079 0 50 JIAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1 2704033 WITQJJZOYDKJRJ-FGGAIWKESA-N 482.627 4.037 0 50 JIAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)[C@H](C)c3n[nH]c(=O)c4ccccc34)C2)n1 11786632 MNSLKYDSSMFZBT-NQIIRXRSSA-N 467.573 4.122 0 50 JIAA COc1ccc([C@H](C)N(C)C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)cc1 12245095 XEZHQCUPFYVVQM-IVCQMTBJSA-N 488.506 4.483 0 50 JIAA COc1cc(Br)cc2cc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)c(=O)oc12 12401881 BEMDDOOHBKGAGS-ZDUSSCGKSA-N 468.307 4.241 0 50 JIAA COc1ccc(CCNC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)cc1OC 12845664 YKRBKHVURJLQMD-BEFAXECRSA-N 464.444 4.126 0 50 JIAA O=C(NC[C@@H]1CCCO1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14535977 KWCOAHXLHGEEIL-XFAFFCHDSA-N 489.591 4.351 0 50 JIAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 14888432 BOVLZFOKJUJWQE-NDEPHWFRSA-N 461.654 4.095 0 50 JIAA CCN(CC)[C@@H]1CCN(C(=O)c2sc3ncnc(NCc4cccc(OC)c4)c3c2C)C1 14959284 LFODYNZRLHVYIT-GOSISDBHSA-N 453.612 4.177 0 50 JIAA Cc1cnc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 14981013 CSSJDASOSPAFPZ-KRWDZBQOSA-N 485.535 4.271 0 50 JIAA CN(C)CC[C@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 14988516 KKCROWCHWLFNBN-LJQANCHMSA-N 462.573 4.292 0 50 JIAA Cc1cccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 16474758 UWGVWTPCOJFQBP-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA COc1ccc(CCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 20234097 MJUZWVONPSJHNK-UHFFFAOYSA-N 492.519 4.268 0 50 JIAA C[C@@H](NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)[nH]c1=O)c1cccc2ccccc12 20993783 LRCIXMGYYNWGFG-OAQYLSRUSA-N 466.585 4.341 0 50 JIAA COc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1 100638899 KANRUBPJYIJRIR-VWLOTQADSA-N 491.538 4.013 0 50 JIAA Cn1nnnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229577286 ZYABYBVUPWRXQW-CWPGRNCXSA-N 456.622 4.248 0 50 JIAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)CC1 1321435878 LTTMONVVQJCLEO-HHHXNRCGSA-N 481.600 4.302 0 50 JIAA CCCS(=O)(=O)N(Cc1ccc(OC)cc1OC)C(=O)c1ccc(F)c(C(F)(F)F)c1 1384881758 HUVYOFMUIDMNKX-UHFFFAOYSA-N 463.449 4.244 0 50 JIAA Cc1nnc(CC(=O)Nc2cccc3c(NC(=O)CSc4nnc(C)s4)cccc23)s1 1772491214 PMNZFLXVHNWXBW-UHFFFAOYSA-N 470.605 4.072 0 50 JIAA COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnn2c1 1857568270 LXWXQRLCBZDGSZ-UHFFFAOYSA-N 454.490 4.043 0 50 JIAA O[C@@H](CN1CCCN(C[C@H](O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(C(F)(F)F)c1 2325703297 FPOXBJUCHAVGRR-SFTDATJTSA-N 476.461 4.499 0 50 JIAA O=C(C(=O)N1CCC(Nc2ccccc2Cl)CC1)N1CCC(Nc2ccccc2Cl)CC1 2325729501 QOCMBQWECZDOIR-UHFFFAOYSA-N 475.420 4.499 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)C(C)C)cc1 627945 AHYWMVDWFCUBKJ-JOCHJYFZSA-N 489.977 4.152 0 50 JIAA O=C(N[C@@H](n1cnc2c(N3CCCCC3)ncnc21)C(Cl)(Cl)Cl)c1ccccc1 973819 DPQJNYCYDRRRRA-SFHVURJKSA-N 453.761 4.115 0 50 JIAA biogenic COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 2873094 YXQAPVZLGRVSDG-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA Cc1cccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)c1 2876336 LJZAVTYAWOXMTH-UHFFFAOYSA-N 472.950 4.254 0 50 JIAA Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2890681 AMZVNEFDTDBJMS-CQSZACIVSA-N 471.804 4.450 0 50 JIAA Cc1ccc(SCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 2994628 LOCWRFJGFJXVON-UHFFFAOYSA-N 454.617 4.483 0 50 JIAA CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 9304304 GJYSDMRUFTXTDV-UHFFFAOYSA-N 455.559 4.356 0 50 JIAA Cc1cc(C)c(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(C)c1 11847485 GWBWNGYPJFGCMG-HDLCADABSA-N 450.538 4.443 0 50 JIAA COc1cc(CC(=O)N2CCC(n3c([C@H]4CCCO4)nc4ccccc43)CC2)cc(OC)c1OC 12240516 OVAMTTSLAURKSQ-JOCHJYFZSA-N 479.577 4.320 0 50 JIAA CCn1nc(C)c(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)c1C 13645769 NNTKHHYFNOZVBR-UHFFFAOYSA-N 458.444 4.461 0 50 JIAA Cc1nn(C)c(C)c1CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O 14996525 WFWPCFGLDYRWPL-UHFFFAOYSA-N 450.970 4.374 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 16294357 JKDOJTBFTJIOBL-UHFFFAOYSA-N 458.580 4.046 0 50 JIAA O=C1c2ccccc2C(=O)N1CC(=O)N(CC1CC1)c1ccc(Cl)cc1[C@@H](O)c1ccccc1 44126159 UPCSAMKOXAYBHE-VWLOTQADSA-N 474.944 4.461 0 50 JIAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(Cl)c2)[C@H](c2ccccc2)C1 225499442 ACSQNEGDOOEWDO-QFIPXVFZSA-N 490.006 4.252 0 50 JIAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@@H]42)cc1 245257045 WAIRFQFSKLYDKH-MSGBQLMNSA-N 469.324 4.371 0 50 JIAA CCN(CC)CC(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(C(C)C)cc2)CC1 1875325417 NETVMYKMHIZHDK-UHFFFAOYSA-N 487.648 4.289 0 50 JIAA O=C(C[C@@H](c1ccccc1)N1CCOC1=O)Nc1sc2c(c1C(=O)NC1CC1)CCCC2 2325711292 QHYKULRCFIGDFG-SFHVURJKSA-N 453.564 4.041 0 50 JIAA O=C(NC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N[C@@H](CO)c1ccc(-c2ccccc2)cc1 2325879509 XZHLJVDQMVCTDI-KOSHJBKYSA-N 463.965 4.393 0 50 JIAA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)cc1Cl 1057091 BPZKQJBBYUZHJA-QFIPXVFZSA-N 486.931 4.490 0 50 JIAA CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 1057414 HNXHYPMZRNAMHJ-UHFFFAOYSA-N 467.616 4.018 0 50 JIAA CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1O 1140647 VMTZICDEGRLTAG-UHFFFAOYSA-N 480.355 4.009 0 50 JIAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 1153400 BIYHSGKPEVZEMD-KGENOOAVSA-N 450.878 4.456 0 50 JIAA COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(Br)cc3)c(C)c2oc1=O 2145386 BXACRHKZAPVSOV-UHFFFAOYSA-N 459.292 4.150 0 50 JIAA biogenic Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2)nc(C)n1 2739883 GIYKLOLTJWXCPH-UHFFFAOYSA-N 463.519 4.110 0 50 JIAA CC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 2884906 FIVIJKPZGNMZIG-HNNXBMFYSA-N 455.363 4.235 0 50 JIAA O=C(NCCCN1CCN(c2ccccc2F)CC1)c1cc2c(s1)-c1ccccc1OC2 8604435 QYAYPRNHYJPSRG-UHFFFAOYSA-N 451.567 4.389 0 50 JIAA Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1ccc(-c3ccccc3F)cc1)CC2 11881066 VRMJCXBBCMAXAY-NRFANRHFSA-N 462.525 4.085 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCC([C@H](O)c3cccs3)CC2)c2c(c1)nc(C1CCC1)n2C 11911644 QMLHZEZVZMMLOF-DEOSSOPVSA-N 496.633 4.073 0 50 JIAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1CC1(N2CCOCC2)CCCCC1 12191576 MRAQNOMRRCDVCE-JOCHJYFZSA-N 467.576 4.211 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)CCC(=O)N2)c(F)c1 12193493 KXLRLYITWSDDKS-NDEPHWFRSA-N 492.595 4.267 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCOCC3)cnc2n1Cc1ccco1 14534597 PHZYJXIQVVRKKC-UHFFFAOYSA-N 474.517 4.307 0 50 JIAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccn1-c1cccnc1)CC2 14747824 HVPIPTQKUGKZAB-UHFFFAOYSA-N 497.643 4.295 0 50 JIAA Cc1cnc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 14981011 CSSJDASOSPAFPZ-QGZVFWFLSA-N 485.535 4.271 0 50 JIAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)[C@H]2CCCO2)cc1 14992811 GUJWPIGVCWBZER-XMMPIXPASA-N 479.577 4.034 0 50 JIAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)c1cnccn1)CC2 15005889 JEQJDDOKPSUMLI-XMMPIXPASA-N 454.574 4.057 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2Cl)cc1 15822669 TWQWZMFGANGVRQ-UHFFFAOYSA-N 484.021 4.193 0 50 JIAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 16156339 ZKQLGIZEJQCBMC-UHFFFAOYSA-N 487.984 4.023 0 50 JIAA O=C(Cc1cccs1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 20993376 ZSCDALZFBVOPFN-UHFFFAOYSA-N 490.673 4.073 0 50 JIAA CCOC(=O)C1=C(CN2CCN(Cc3cccc(Cl)c3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 22909932 UIGRGQJIAIEKQJ-VWLOTQADSA-N 497.039 4.061 0 50 JIAA O=C(c1ccccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 43191200 VITMRZMGGLEFEX-AFXVXQJMSA-N 455.901 4.102 0 50 JIAA COc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 170612441 HCHMJFIKRKOLBT-OAQYLSRUSA-N 455.561 4.120 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccccc4O)c4sc(=O)[nH]c4S[C@H]23)cc1 238901025 KNMXIGAYTQZILS-LFDACXINSA-N 490.606 4.128 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 239235736 WPGQABCIAJNACH-MVPFYTHOSA-N 474.557 4.188 0 50 JIAA CCCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239433260 XKXBJHKSGAGINR-UDZAKBPJSA-N 455.554 4.209 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(F)cc1 241466168 NVFRQJXBFCSRFQ-LXKXAPTBSA-N 496.560 4.393 0 50 JIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@H]5C4)c(Cl)c3N2)cc1 245238480 QJNWUPKMMKZQKJ-YESZJQIVSA-N 467.923 4.425 0 50 JIAA COc1ccc([C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2cc3c(cc2O)OCO3)cc1 824655082 VAWPSUOQTBIAKI-XKCSPQBFSA-N 466.578 4.032 0 50 JIAA biogenic CN1CCC(=O)Nc2cc(C(=O)Nc3cccc4c3CCN(C(=O)OC(C)(C)C)C4)ccc21 1465198239 KJTHOELXKFKOEP-UHFFFAOYSA-N 450.539 4.011 0 50 JIAA Cc1nc2ccc(C(=O)N3CCC4(CC(NC(=O)c5ccc(C(F)F)cc5)C4)C3)cc2n1C 1875326751 IYXRNUYXAMEECM-UHFFFAOYSA-N 452.505 4.244 0 50 JIAA Cn1cnc2c3c(ccc21)N(C(=O)Cn1cnc2scc(-c4ccc(F)cc4)c2c1=O)CCC3 1875351200 NXCZBHUXAYJPKL-UHFFFAOYSA-N 473.533 4.130 0 50 JIAA CS(=O)(=O)c1cc(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)co1 2325825120 FILJYPPEOOUESB-FQEVSTJZSA-N 466.342 4.444 0 50 JIAA O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccccc1Br 1118700 YTOPFGXAOZKOQK-UHFFFAOYSA-N 473.392 4.499 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 1118847 XSJCMRADAFKPPT-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 1157550 GJIGKNWFKBGAMA-UHFFFAOYSA-N 466.559 4.314 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3n2)cc1OC 1204008 HARRVDZUSXHYOG-UHFFFAOYSA-N 470.451 4.405 0 50 JIAA CCCSCCCNC(=O)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 8590995 IQKVGUDITCIVGX-UHFFFAOYSA-N 461.632 4.463 0 50 JIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1F 9846033 KQDOHDJTYLZFSO-UHFFFAOYSA-N 450.894 4.448 0 50 JIAA CC[C@]1(C2CCN(Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11976548 SDHFLNXNDCPISI-NEKDWFFYSA-N 477.605 4.056 0 50 JIAA C[C@@H](CC(F)(F)F)N1CCc2c(c(C(=O)NCCCc3ccccc3)nn2Cc2ccncc2)C1 14534778 HWKMTVCECIZZEJ-IBGZPJMESA-N 485.554 4.388 0 50 JIAA O=C1C[C@@](CC(=O)N2CCC[C@H]2c2nccs2)(c2ccccc2Cl)C(=O)N1C1CCCC1 14886791 KOYKEUNTDRKAOU-CYFREDJKSA-N 472.010 4.490 0 50 JIAA C[C@@H](CNS(=O)(=O)c1cccc2nsnc12)Oc1cccc(CN(C)Cc2ccsc2)c1 14995433 LWLSXGWZJRZXJE-INIZCTEOSA-N 488.660 4.131 0 50 JIAA O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1Cc1nc2ccccc2s1 15066696 UYVVYBFJRQWITH-UHFFFAOYSA-N 474.611 4.476 0 50 JIAA COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1OC 16115244 UDKIBRIVPIITTH-NVNXTCNLSA-N 498.704 4.055 0 50 JIAA CSc1ccc(-c2ccc(C(=O)N[C@H]3CCOC(C)(C)C3)c(N(C)CCN(C)C)n2)cc1 20534153 MESLMSDJJUBOLF-IBGZPJMESA-N 456.656 4.156 0 50 JIAA CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1C 20602538 ZSOKCVCLKVRTLX-UHFFFAOYSA-N 462.413 4.408 0 50 JIAA Cc1cc(C)n(CC(=O)N2CCC(Oc3cccc(CN(C)Cc4cccs4)c3)CC2)n1 55042081 HSMVYYGMGDAHQN-UHFFFAOYSA-N 452.624 4.263 0 50 JIAA Cc1ccccc1[Sn](c1ccccc1C)(c1ccccc1C)c1ccccc1C 169816302 UQJDNXQKZNTCQO-UHFFFAOYSA-N 483.243 4.298 0 50 JIAA COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)cc1 225424566 CJSFTDVMBWLYJX-LMHHSUHVSA-N 460.622 4.358 0 50 JIAA O=C(Nc1ccc(CC[C@H](O)c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 1875312643 HQBWMJLBZHOSSL-VWLOTQADSA-N 464.587 4.390 0 50 JIAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 687338 HLRSNGAARVOKPA-UHFFFAOYSA-N 465.348 4.047 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc(OC)c1OC 1065382 CCIPPLNYRDPQDO-UHFFFAOYSA-N 463.987 4.483 0 50 JIAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc(Br)c1OC(C)C 1111620 JPKZAIUWWLFACY-FQEVSTJZSA-N 488.382 4.189 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1152669 HEZGMVRUXPTJMZ-UHFFFAOYSA-N 462.930 4.317 0 50 JIAA COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3ccccc3c2=O)cc1 1308346 LSAXUKYAFQSPTA-UHFFFAOYSA-N 477.542 4.142 0 50 JIAA COC(=O)c1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 2855056 DMWMSVIFGRFZSN-UHFFFAOYSA-N 490.940 4.408 0 50 JIAA Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccc(F)cc1 6577247 HYKWEDPVZMIDDR-UHFFFAOYSA-N 469.973 4.398 0 50 JIAA COc1cc(Br)c([C@H]2CC(=O)NC(C)=C2C(=O)OCC2CCCCC2)cc1OC 9560006 KGCCBWNLAFADFN-MRXNPFEDSA-N 466.372 4.467 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 9780267 VEXGXRZCZAWABV-UMNHJUIQSA-N 479.322 4.276 0 50 JIAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)[C@H](C)c3n[nH]c(=O)c4ccccc34)C2)n1 11786630 MNSLKYDSSMFZBT-WIYYLYMNSA-N 467.573 4.122 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC[C@@H](C)C5)C4)c3C2=O)c1 12243695 ZSBKVMKMDDIVHE-IFMALSPDSA-N 489.616 4.009 0 50 JIAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(Cl)c2)CC3)o1 12282299 JZHFGXMFENIHGG-NRFANRHFSA-N 486.016 4.246 0 50 JIAA C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)C1 16225880 QQKPYUSBWULSHD-BGYRXZFFSA-N 476.664 4.195 0 50 JIAA O=C(COc1ccccc1)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 25559982 UNXIUJXXIZVCSO-HNNXBMFYSA-N 457.162 4.005 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1F 253425423 CXIHUFKLMQHIHF-JOCHJYFZSA-N 487.578 4.046 0 50 JIAA Cc1oc(-c2ccccc2Cl)nc1Cn1ccn2nc(-c3cccc(F)c3)c(CO)c2c1=O 263618902 WBOTUMMGPSCCGO-UHFFFAOYSA-N 464.884 4.460 0 50 JIAA CC[C@@H](C)NC(=O)[C@H](c1cc(C)on1)N(Cc1cc(C)ccc1F)C(=O)c1cnn(CC2CC2)c1 2325839569 XRVWYTANFHKHFO-OSPHWJPCSA-N 481.572 4.335 0 50 JIAA COc1ccccc1CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 880207 KPROQYHMTHMBIO-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA COc1cc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)c(C)c2)cc(OC)c1OC 8414440 QIFBUSDHHFLBRB-ZHZULCJRSA-N 450.491 4.332 0 50 JIAA CO[C@H](C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1)c1ccccc1 11782280 IVXFURZMQHBKIR-NDEPHWFRSA-N 487.600 4.234 0 50 JIAA COc1ccc(OC)c(C(=O)N(Cc2cccnc2)Cc2ccc(O[C@H]3CCOC3)c(OC)c2)c1 11790523 DDQWULUAXHVSFV-QFIPXVFZSA-N 478.545 4.118 0 50 JIAA CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1 12191283 WAQXTTZITGRTJP-AREMUKBSSA-N 485.544 4.127 0 50 JIAA COC(=O)c1sc2nc(CN3CCC(CO)CC3)ccc2c1NC(=O)c1ccccc1Cl 12727008 MWDYEHFEGLTQMW-UHFFFAOYSA-N 473.982 4.193 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN([C@@H](C)CCc1ccccc1)CC2 14740401 ZQGHPVIWCQMSQL-QHCPKHFHSA-N 493.648 4.352 0 50 JIAA COC(=O)C1CCN(C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)CC1 14986181 SVJNLFBOEKMRJN-UHFFFAOYSA-N 476.577 4.013 0 50 JIAA CCc1nc2cc(C(=O)N3CCOc4ccccc4C3)cc(NC(=O)c3ccccc3OC)c2n1C 14996108 KJMFHJISCAATSF-UHFFFAOYSA-N 484.556 4.431 0 50 JIAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N(C)Cc3nonc3C)cc2)cc1 15002076 KJEXBGGAGIIUFO-QHCPKHFHSA-N 458.562 4.254 0 50 JIAA Cc1ccc(OCC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)COc3ccc(C)c(C)c3)C2)cc1C 20394858 QEAGUPZNRKDYBT-DNQXCXABSA-N 466.622 4.417 0 50 JIAA Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 20607233 WSODLHKMZWWAOD-UHFFFAOYSA-N 486.966 4.010 0 50 JIAA O=C(O)/C=C\C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C\C(=O)O)cc3)c2)cc1 33388081 HZFPOTBCYPWQSH-DZDAAMPGSA-N 488.452 4.430 0 50 JIAA in-vitro COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCC5=CCCCC5)CC4)c3CO2)cc1 169758872 ZUYFLBHMWAZUCE-RUZDIDTESA-N 492.620 4.022 0 50 JIAA COc1ccccc1[C@H]1CCCN1C1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1 299778979 RGLWONHQUANRPO-HHHXNRCGSA-N 477.649 4.027 0 50 JIAA O=C(Cc1cccc2c(S(=O)O)cccc12)Nc1ccc(I)cc1 622414 QAHOENIAWVDYRH-UHFFFAOYSA-N 451.285 4.206 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)c(C)c2)cc1 655023 QTZNAWIQEBNWJO-UHFFFAOYSA-N 452.532 4.175 0 50 JIAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 678371 NQEMCEVUAXZXGK-UHFFFAOYSA-N 496.390 4.383 0 50 JIAA COc1ccc(Cc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 1143367 OBRJLZHEKOQKAR-UHFFFAOYSA-N 451.577 4.269 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccccc2)cc1 1201975 IBGRYYJIBJMVMG-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(C)cc2)cc1OC 2060859 KQTZKPAAMPLIOL-UHFFFAOYSA-N 462.612 4.004 0 50 JIAA CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 2508869 KTBJQDZHLIYQOJ-DEOSSOPVSA-N 494.569 4.404 0 50 JIAA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3Cn3nc(C(F)(F)F)cc3C)c2C)cc1 2730923 GWGGFBOEOSSZJV-UHFFFAOYSA-N 461.517 4.298 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(F)c(Cl)c1 2879389 UCGOERAFMFPAAP-UHFFFAOYSA-N 470.147 4.300 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)c1 12001004 NCVSYXFGZDSILN-SANMLTNESA-N 458.606 4.122 0 50 JIAA Cc1nc(N2CCC[C@H](C(=O)NCc3cc4ccccc4s3)C2)nc2cc(S(C)(=O)=O)ccc12 12098955 DOFGZPBYZIODLK-SFHVURJKSA-N 494.642 4.089 0 50 JIAA Cc1nn(C)c(C)c1[C@@H](C)NC1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 12149007 PEYSABCISIMHPR-GOSISDBHSA-N 463.601 4.426 0 50 JIAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ncccn5)c4O3)cc2)c1 12333973 JIGYYPQOGIDXFS-QFIPXVFZSA-N 495.535 4.125 0 50 JIAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3ccccn3)n2C)cc1 14993006 HGKKAKWZHYDNFL-QFIPXVFZSA-N 459.575 4.225 0 50 JIAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)Cn3cncn3)C2)cc1)Cc1cccc2ccccc12 15068962 YIDYZQVZCRJIOH-DEOSSOPVSA-N 483.616 4.381 0 50 JIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4ccccc4Br)C3)[nH]n2)cc1 169753888 FQHMZDRQYOXUBQ-INIZCTEOSA-N 455.356 4.247 0 50 JIAA COCCn1ccc2ccc(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)cc21 1775942486 RUJSWXHAVOXICJ-VWLOTQADSA-N 467.569 4.457 0 50 JIAA O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 1775968491 LATGVKPYMPSZOR-JOCHJYFZSA-N 494.551 4.018 0 50 JIAA O=C(O)c1cc(C(=O)N(Cc2ccc(F)cc2)Cc2cn(Cc3cccs3)nn2)cs1 1875326333 GPXFRNMLIQBVKC-UHFFFAOYSA-N 456.524 4.129 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 652570 JERADJSFDVYKAR-UHFFFAOYSA-N 481.574 4.104 0 50 JIAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)NC(=O)N1 725835 CYDDHXLFCQZQHS-INIZCTEOSA-N 465.145 4.478 0 50 JIAA COc1ccc(OC)c(NC(=O)CSc2nc(C)c(Cc3ccccc3Cl)c(=O)[nH]2)c1 1070438 APCNPELIAAZGMB-UHFFFAOYSA-N 459.955 4.071 0 50 JIAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 1074877 CKZJBMOLZHFNAY-UHFFFAOYSA-N 463.408 4.137 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1 2182423 LXYBVRZTHQQCSN-UHFFFAOYSA-N 458.536 4.249 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccc(Cl)cc2)c(C)c1 6244645 MLKFLHWRFCASSE-UHFFFAOYSA-N 472.010 4.168 0 50 JIAA COc1ccc(C(=O)N2CCC(n3c(C4CCC4)nc4cccnc43)CC2)c(OC)c1OC 11784253 UVNJEXZSPHWXDR-UHFFFAOYSA-N 450.539 4.202 0 50 JIAA CC(=O)NCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccccc1)C2 12079957 ZNTJHWIFWUPPOW-QFIPXVFZSA-N 482.005 4.055 0 50 JIAA COCc1c(C(=O)NCc2ccc(OC)cc2OC)cnn1-c1nccc(-c2cc(C)sc2C)n1 12135245 SLQFPKCCONTOHS-UHFFFAOYSA-N 493.589 4.101 0 50 JIAA O=C(c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1)N1CCC[C@@H](CO)C1 12151909 OWPYUGUHPYLTIE-HXUWFJFHSA-N 475.555 4.309 0 50 JIAA Cc1nn(C)cc1CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 12245195 AAFRKVDNVARRFP-HHHXNRCGSA-N 457.622 4.252 0 50 JIAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)c1cc(C)c(C)[nH]c1=O 15003197 RNIUWWFGMOAYCF-UHFFFAOYSA-N 480.584 4.348 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)cc1OC 16188713 BJLPYOQVDWDZFA-UHFFFAOYSA-N 462.474 4.059 0 50 JIAA CC(C)(C)c1cc(C(=O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc(C(C)(C)C)c1O 19733192 KMHNDSHZJUHLTO-UHFFFAOYSA-N 492.664 4.438 0 50 JIAA CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sccc1C(=O)OC 20214285 OSPIVKYCPRJIJG-UHFFFAOYSA-N 466.972 4.109 0 50 JIAA COc1ccc2c(C)nc(N3CCC(C(=O)N4CCC([C@H](O)c5ccccc5)CC4)CC3)nc2c1 20707550 NIMVWFRUXSCCQQ-AREMUKBSSA-N 474.605 4.135 0 50 JIAA CN(C)Cc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1 39254033 QNNKJZDGTBMYBO-UHFFFAOYSA-N 499.958 4.010 0 50 JIAA CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101206542 SUJOJAVRSNWKMQ-RGBOINFLSA-N 462.933 4.166 0 50 JIAA CC1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)C1=O 253398749 WOTNYBZHYSVSHD-QZYFCNJNSA-N 492.526 4.418 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)NCc3ccc(-n4cccn4)cc3)cc(NC(C)=O)c2n1C 299762557 XFCUAKPRKQGLBO-UHFFFAOYSA-N 494.555 4.323 0 50 JIAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@@H](Cc3ccccc3)c3nc[nH]n3)c2o1 1776111363 QSMMDVBNEDIMNP-FQEVSTJZSA-N 454.486 4.122 0 50 JIAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 2325869930 BTLYEKLABBNMCO-HXUWFJFHSA-N 479.389 4.361 0 50 JIAA COc1ccc(C)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C)cc1 654956 KMASSNIMXHFZGJ-UHFFFAOYSA-N 464.587 4.092 0 50 JIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3n2)s1 655479 KUPKIQNBCCEQCZ-UHFFFAOYSA-N 462.501 4.353 0 50 JIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC 836938 NWYBPDDIGNIIDN-QGZVFWFLSA-N 476.813 4.425 0 50 JIAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC(C)C)c(OC)c1 1074778 DHEGQNQIZSBEMW-UHFFFAOYSA-N 451.519 4.196 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 2883426 JAHHSGHEKLXDAR-UHFFFAOYSA-N 472.538 4.375 0 50 JIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)cc1C 2888387 AZTFKFUIEZUIQF-UHFFFAOYSA-N 472.950 4.416 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1cccc(F)c1F)C2 11791339 MNTCZSUANNQTHI-UHFFFAOYSA-N 481.568 4.448 0 50 JIAA COc1ccc(CCNC(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)c(OC)c1 11882435 NLWJGNUOJNCHQF-NDEPHWFRSA-N 460.574 4.187 0 50 JIAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)/C=C/c1ccccc1)CC2 12052460 UQFLLPBSXNWCNV-WUEBPXKCSA-N 476.617 4.119 0 50 JIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cc(C)c(O)c(C)c1)CC2 12154864 PCSFDWLYGQIPMS-NOZRDPDXSA-N 454.636 4.092 0 50 JIAA C[C@@H](C(=O)N(Cc1cccc(OCC2(C)COC2)c1)C1CCCC1)c1n[nH]c(=O)c2ccccc12 12160553 GLZOYXNJFAECPE-LJQANCHMSA-N 475.589 4.413 0 50 JIAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1ccc(C(C)(C)C)cc1)C2 14732295 XZOICTUCFPDMAE-UHFFFAOYSA-N 473.621 4.360 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCC=C(C)C)cnc2n1CCc1ccccc1 14744301 MPSJMIDSYVDKIE-FQEVSTJZSA-N 476.577 4.419 0 50 JIAA O=C(NCc1ccccn1)c1cc(NCc2ccccc2Cl)cc(S(=O)(=O)N2CCCC2)c1 14751420 RMSWTKYFFLEAND-UHFFFAOYSA-N 485.009 4.062 0 50 JIAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCc4cccc(Cl)c4)CC3)cc2)CC1 14881134 MFTWDYRYRJSDHG-UHFFFAOYSA-N 485.028 4.013 0 50 JIAA COC(=O)c1cc(CNC(=O)Cc2c(F)cccc2Cl)cc(NC(=O)Cc2ccsc2)c1 14881980 YHJHQLBRTHJBIP-UHFFFAOYSA-N 474.941 4.367 0 50 JIAA Cc1cc(C)n2nc(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4cccs4)c3)cc2n1 14976070 MLGRYYXPQZOVPR-IBGZPJMESA-N 463.607 4.237 0 50 JIAA C[C@H](CNC(=O)c1ccccc1C(F)(F)F)Oc1cccc(CN(C)Cc2cnn(C)c2)c1 14994486 HDOMTVGBTPNHJO-QGZVFWFLSA-N 460.500 4.268 0 50 JIAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N3CCCCCCC3)c2=O)cc1 15069175 FVQFSMVSHYMAAM-UHFFFAOYSA-N 486.616 4.131 0 50 JIAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1 20453606 QZEATKBEPYJQJQ-SQHAQQRYSA-N 487.648 4.162 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@@H]23)cc1 238924071 QSLWCGBKRYOZIA-LCERPBOYSA-N 490.606 4.123 0 50 JIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc(OCC(N)=O)cc3)C2=C1O 888089517 KGGCYSSDZDSYDM-DEOSSOPVSA-N 472.545 4.011 0 50 JIAA Cc1c(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)[nH]c2c1C(=O)CCC2 1857707405 QYTJPFXZRWVHIG-OAQYLSRUSA-N 477.605 4.081 0 50 JIAA CCc1c(C(=O)N(CC)CC(=O)Nc2c(Cl)cccc2Cl)nnn1Cc1ccc(F)cc1 1875336770 MIDTUBOHPCQTHX-UHFFFAOYSA-N 478.355 4.436 0 50 JIAA Cc1c(C(=O)Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)nnn1-c1ccc2c(c1)OCCO2 1875351539 ZVEMJHXRDYGUFK-UHFFFAOYSA-N 479.500 4.051 0 50 JIAA COc1ccc(CCN2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)cc1OC 707126 GIPFRWHEHPBODT-NSIFAMOJSA-N 453.538 4.313 0 50 JIAA COC(=O)C1=CN(CCc2ccc(Cl)cc2Cl)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 1132864 YWMRWYCTOATCGS-UHFFFAOYSA-N 490.339 4.478 0 50 JIAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccncc1 2522873 FTHUWCZLLWKEEY-UHFFFAOYSA-N 454.300 4.132 0 50 JIAA COc1ccc(OC)c(-n2c(CNC3CCN(Cc4ccccc4)CC3)nc3ccccc3c2=O)c1 2861730 VKNWWBXHQYHQJF-UHFFFAOYSA-N 484.600 4.157 0 50 JIAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2868190 DFNPWGJSXDDGAA-UHFFFAOYSA-N 479.989 4.484 0 50 JIAA COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 2871398 AVFYAQRGOQMCPV-UHFFFAOYSA-N 482.602 4.105 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 8603471 AQMQJAXSFARIEB-JOCHJYFZSA-N 487.512 4.099 0 50 JIAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CNC(=O)[C@@H]2CCCN2C(C)=O)C4)s1 12078373 FGQLBVNSZPHQTI-KNQAVFIVSA-N 462.571 4.202 0 50 JIAA CCCc1c(OC[C@@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O 13741955 LMQBMWHHGVZWMR-MRXNPFEDSA-N 498.528 4.123 0 50 JIAA in-vitro COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)NCc2ccco2)cc1 13775367 ZQJWXKXUQKPNDJ-DEDYPNTBSA-N 455.308 4.138 0 50 JIAA CC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 19741277 IGBTXUOQRFSGSN-OAQYLSRUSA-N 455.990 4.473 0 50 JIAA CC(=O)Nc1ccc(CN2CCc3c(cnc(C)c3CNC(=O)CSc3ccccc3)C2)s1 20920945 LGXVPLYJLMWSMV-UHFFFAOYSA-N 480.659 4.377 0 50 JIAA CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(NC(C)=O)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230034267 JUHQTEMNFGERIA-ISJGIBHGSA-N 455.514 4.259 0 50 JIAA COC(=O)Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 253387660 RMTAUPVSKNEQNW-QAQDUYKDSA-N 487.549 4.053 0 50 JIAA biogenic COc1cc(CNCc2cc3ccc(Cl)cc3nc2N2CCOCC2)cc(OC)c1OC 299767683 MYQDKZCDADDHFY-UHFFFAOYSA-N 457.958 4.040 0 50 JIAA COCC(=O)Nc1cnn(-c2ccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)cc2)c1 299773199 DDOZYSRDXRYAAP-UHFFFAOYSA-N 468.557 4.342 0 50 JIAA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C 888104144 IDQWIZMUTKAQMH-YADHBBJMSA-N 454.567 4.007 0 50 JIAA NC(=O)c1cccc(C(=O)N[C@@H]2CCCC23CCN(C(=O)c2cccc4ccccc24)CC3)c1 1875358915 NCMKFRONIYVYFN-XMMPIXPASA-N 455.558 4.144 0 50 JIAA Cc1c(CCNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)c2ccccc2n1C 1072736 JWRCIOVVAQUGOS-UHFFFAOYSA-N 468.406 4.016 0 50 JIAA CCOC(=O)C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)c(C(=O)OCC)oc2c1C 1837662 TZRJJDOHTSAZPB-UHFFFAOYSA-N 481.482 4.023 0 50 JIAA biogenic CCN(CC)C(=O)CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc(C)cc2)c2ccccc21 3623967 NJRVHMAOIQIWPE-NDEPHWFRSA-N 468.557 4.135 0 50 JIAA CCCc1ccc(OCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1 8925880 CRRFZEGCUHISOT-VWLOTQADSA-N 466.603 4.141 0 50 JIAA COc1ccc(CCNC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC 12845651 YKRBKHVURJLQMD-HNAYVOBHSA-N 464.444 4.126 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 14881696 WIKFSYDGGBVBLU-UHFFFAOYSA-N 474.513 4.168 0 50 JIAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(SC)cc2)CC3)o1 14969644 RCYGVPXXCISDLO-QFIPXVFZSA-N 497.665 4.315 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@@H](C)CCCC(C)(C)O)c2C2CC2)n1 15001190 PHSVEXOIBZWVPH-KRWDZBQOSA-N 463.582 4.275 0 50 JIAA Cc1cc(=O)c(C(=O)NCCCN2CCOCC2)c2n1-c1ccccc1S[C@H](c1cccs1)C2 19758937 ADNILXMZOLEPAK-DEOSSOPVSA-N 495.670 4.049 0 50 JIAA Cc1ccc(C(=O)N(Cc2cccc(OCCN3CCOCC3)c2)Cc2ccccn2)s1 19837210 WPCURGDUKPSCQU-UHFFFAOYSA-N 451.592 4.005 0 50 JIAA COc1cccc(-c2nn(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=S)n2C)c1 55044009 SZOSVWKQHCAYER-UHFFFAOYSA-N 463.529 4.425 0 50 JIAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\c4ccccc4nc4n3CCCCC4)cc2)C1 135963264 MPAMVBIVHYWWSN-KIEMFMRHSA-N 492.645 4.170 0 50 JIAA Cc1ccc(Oc2ccc(NC(=O)N3CCc4c(cccc4NS(C)(=O)=O)C3)cn2)cc1 225514071 RHSKZKXMGIFECA-UHFFFAOYSA-N 452.536 4.144 0 50 JIAA COc1ccc(CNC(=O)C[C@@H](c2ccc(OC)c(O)c2)c2c(O)c3ccccc3oc2=O)cc1 253471502 UGHKLGHMKPONKH-FQEVSTJZSA-N 475.497 4.060 0 50 JIAA O=C(CCCc1ccccc1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 299768347 MMQOGCRRXUKZAH-GDLZYMKVSA-N 491.607 4.330 0 50 JIAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCC[C@H]([C@H]2C[C@@H](N)CCO2)C1 1775988927 RHZYLRPXAZMTNW-SGXKBVARSA-N 465.425 4.083 0 50 JIAA CC1(C)Oc2ccc(NC(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc2O1 1875287911 GAHJQMDMPCHDQS-HNNXBMFYSA-N 471.521 4.307 0 50 JIAA CCn1c2ccccc2c2cc(/C=C/C(=O)N[C@@H]3CCCc4nc(O)c(C(N)=O)cc43)ccc21 1875309959 WHDHUWGOUIHHFY-ZOXUKVPXSA-N 454.530 4.221 0 50 JIAA Cc1sc(NC(=O)[C@@H](C)S(=O)(=O)c2ccc(F)cc2)nc1-c1ccc2c(c1)CCCO2 1875354204 CVZYNEORHVICNF-CQSZACIVSA-N 460.552 4.384 0 50 JIAA NS(=O)(=O)c1cc(NC(=O)c2oc3ccccc3c2CSc2cccs2)ccc1O 1875362226 WQCCELNBXBBJQD-UHFFFAOYSA-N 460.558 4.392 0 50 JIAA Cc1sc2nc(SCC(=O)Nc3c(F)cc(F)cc3Br)n(C)c(=O)c2c1C 1050275 CNZMYBFEJVSNEI-UHFFFAOYSA-N 474.352 4.383 0 50 JIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 1149338 QJOVVDSHUMVMQW-UHFFFAOYSA-N 490.940 4.080 0 50 JIAA Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 2876171 FFJCRIFQRQNACQ-UHFFFAOYSA-N 467.334 4.160 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccsc3)c2=O)=N1 8399199 SSTIKFREZBPLRI-IMEWXKHHSA-N 475.570 4.075 0 50 JIAA CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2cc(F)ccc2F)CC1 8598594 QUWHZLQAZPBKTN-UHFFFAOYSA-N 453.493 4.272 0 50 JIAA O=C1N[C@@](c2ccccn2)(C2CCN(C[C@H]3CC=CCC3)CC2)C(=O)N1CCc1cccs1 11909144 YPWNPPGDTQKWBU-RXFWQSSRSA-N 464.635 4.201 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)Cn1c(=O)oc2ccccc21 12036399 AJVBOBNPAGPKOA-UHFFFAOYSA-N 488.544 4.393 0 50 JIAA O=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 12079806 URKSXTCJYDMYIH-UHFFFAOYSA-N 479.527 4.438 0 50 JIAA CC1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)CC1 12190078 HWJNIIJEQCLGLI-UHFFFAOYSA-N 477.580 4.139 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(C)cc3C)cnc21 14540266 TZPCUNHAFOTRQW-GOSISDBHSA-N 450.539 4.047 0 50 JIAA CN(Cc1cc(-c2ccccc2)on1)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 15003305 RDVCGYGYGPBXCQ-UHFFFAOYSA-N 474.561 4.173 0 50 JIAA CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 16447788 WPZXHKSJKXKVRU-UHFFFAOYSA-N 473.352 4.358 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 18032762 QRTCHJIMWRYDOL-AFFVTSBVSA-N 489.934 4.019 0 50 JIAA O=C1CC[C@@H](N2CCN([C@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl 20235245 MDKYWBZZNZXBGM-RPBOFIJWSA-N 452.042 4.396 0 50 JIAA CCN1CCN([C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)CC1 20774813 KQYFAEFZQCAGCO-SFHVURJKSA-N 476.568 4.020 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 32467537 RQPQLJGZRJWITA-WVWKGNOCSA-N 475.957 4.120 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239090922 HLDUULFYYIYIHB-FOZARLDVSA-N 470.525 4.063 0 50 JIAA COc1ccc([C@H](CC(=O)NC2CCN(Cc3ccccc3)CC2)c2cc3c(cc2O)OCO3)cc1 824654092 HOWCVMDZVBGALS-DEOSSOPVSA-N 488.584 4.432 0 50 JIAA biogenic CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2)C1 1436622162 KDIXQKXNRGXNPL-KSEOMHKRSA-N 457.615 4.092 0 50 JIAA COc1ccc(CCn2c(C)nnc2N(Cc2ccc(-n3cncn3)cc2)C2CC2)cc1OC(F)F 1875333191 HKODWFLGWQXTAR-UHFFFAOYSA-N 495.534 4.189 0 50 JIAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](C)c1ccco1 1875359339 ATQPJUFEUDRUKV-RXVVDRJESA-N 456.546 4.341 0 50 JIAA COc1ccc(CCNC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1OC 781897 UHZQOVSRQCKZJA-AWEZNQCLSA-N 457.621 4.284 0 50 JIAA Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2771849 RMYFHEZTYHPFBV-UHFFFAOYSA-N 468.892 4.444 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 2988764 YCPMYJVBFPMYKF-UHFFFAOYSA-N 471.044 4.192 0 50 JIAA COc1cc(Cl)c(CN2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccncc2)cc1OC 11785723 VHGAQSDBBGQTDH-FQEVSTJZSA-N 458.002 4.103 0 50 JIAA Cc1noc(C)c1CC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 11789187 JRUYXTXWBONWBX-RUZDIDTESA-N 463.578 4.357 0 50 JIAA CCn1nc(C)c(CN2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1C 11871862 PJENYTPNRDTIOA-HHHXNRCGSA-N 498.071 4.329 0 50 JIAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1OC 13897358 XECVJQALBJGKFR-RUZDIDTESA-N 496.357 4.474 0 50 JIAA CCN1CC[C@@H](CN(C)C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)C1 14983380 UELAMMYFKYMWIA-QFIPXVFZSA-N 475.637 4.401 0 50 JIAA Cc1ccc([C@H](NC(=O)c2cn(C3CC3)cc(C(=O)NCc3ccccc3)c2=O)c2ccncc2)cc1 14984721 ACKMCVBVKANBHE-MHZLTWQESA-N 492.579 4.336 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@H](NCCCN1CCCC1)CC3 15068881 HPZYSTYZPIMGLH-LJQANCHMSA-N 471.070 4.287 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)c1ccc(N3CCCC3=O)cc1)C2 15072043 BEJJEKPLYAZEME-NTEUORMPSA-N 494.595 4.045 0 50 JIAA COc1ccc(NC(=O)CSc2nnc(COc3ccc(F)cc3F)n2C[C@H]2CCCO2)cc1 20249308 YLSLCSIHKAMQBQ-GOSISDBHSA-N 490.532 4.054 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 32625297 SFTFZWOJJXAYSA-KZVLXBEFSA-N 469.541 4.013 0 50 JIAA CCCSc1ccccc1N1CCN(CCCCN2C(=O)N[C@@H](c3ccccc3)C2=O)CC1 96027658 HSQUJSIZPMPVFB-DEOSSOPVSA-N 466.651 4.384 0 50 JIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(Cc4cnn(C)c4)C3)c12 1875318907 ZBPKSLZQMRTVIC-UHFFFAOYSA-N 455.440 4.265 0 50 JIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1OC 836932 SPKSBKZAIBJXAA-KRWDZBQOSA-N 476.813 4.425 0 50 JIAA Cc1cc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Br 1049393 RTJTUJQMJNDGPS-UHFFFAOYSA-N 466.184 4.469 0 50 JIAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccc(F)c2)cc1 1080818 OESVLGBKBJUCDV-DQEYMECFSA-N 451.494 4.425 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1OC 1152785 XKTDINNUODEYBQ-UHFFFAOYSA-N 496.994 4.267 0 50 JIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C(C)=O)cc2)C(Cl)(Cl)Cl)c1 1170460 ZKRPQSCJXDOGPV-KRWDZBQOSA-N 474.797 4.311 0 50 JIAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Cl)cc3)c3ccccc32)cc1OC 2850986 PKLWQKKXJPENFC-VWLOTQADSA-N 451.906 4.365 0 50 JIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1OC 3012460 NFSZSZUSFRMLAC-LPHOPBHVSA-N 452.477 4.433 0 50 JIAA Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc2n1 6238726 JCSHDOWJPNDUQR-UHFFFAOYSA-N 459.578 4.005 0 50 JIAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC([C@@H](O)c2cccs2)CC1 11814604 XVUCHDWVNKHGAM-VPUSJEBWSA-N 498.620 4.189 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)C1C(C)(C)C1(C)C)CC2 12185883 ARBHZKNHFOSBBB-GGAORHGYSA-N 461.606 4.124 0 50 JIAA CCn1cc(NC(=O)c2ccc(COc3ccc(OC)cc3)o2)c(C(=O)NC2CCCC2)n1 13960349 QGOGDZBGIHJHPW-UHFFFAOYSA-N 452.511 4.008 0 50 JIAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C/C=C/c2ccco2)C3)cc1 14750796 JFLPQPGJVHIEPK-XBXARRHUSA-N 460.578 4.277 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 15835868 JAIVSEFKRICMQX-UHFFFAOYSA-N 484.021 4.193 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(C)(=O)=O 16285131 QZWZQCXKRZYCCP-UHFFFAOYSA-N 491.462 4.126 0 50 JIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 16361375 VCCSEMBRKLGINS-UHFFFAOYSA-N 462.930 4.317 0 50 JIAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCN(C[C@@H](O)COc3cc(C)ccc3C(C)C)CC2)c1 20034458 TWIFJHYVLLDHQU-CLJLJLNGSA-N 498.708 4.347 0 50 JIAA biogenic CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 34176696 BDSYKGHYMJNPAB-RXDKMRSRSA-N 484.967 4.051 0 50 JIAA world Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O)[C@H]1CCCCN31 207502664 UISUEXUTUQMPTB-AJTFRIOCSA-N 488.975 4.377 0 50 JIAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239039006 FHEIYPCHRFDBAN-QKFIJCJASA-N 479.488 4.437 0 50 JIAA COc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)cc2)c2c(O)c3ccccc3oc2=O)cc1 253471620 VZYKYFMFFIFOQQ-QHCPKHFHSA-N 473.525 4.397 0 50 JIAA COc1cc(-c2nc(-c3cc4cccc5c4n(c3=O)CCC5)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526706 UOHKAUFIEOOJGR-UHFFFAOYSA-N 497.507 4.353 0 50 JIAA NC(=O)c1cccc(Oc2ccc(NC(=O)c3cn(-c4cccnc4)nc3C3CCOCC3)cc2)c1 1875268243 VJCLCSIEDSZSRO-UHFFFAOYSA-N 483.528 4.305 0 50 JIAA O=S(=O)(NC[C@H](O)c1cccc(OCc2ccccc2)c1)c1c(O)cc(Cl)cc1Cl 2325860878 XYPQQCUTMZTATI-FQEVSTJZSA-N 468.358 4.290 0 50 JIAA CCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12 1022814 QMKWWQIXKVXLLN-UHFFFAOYSA-N 470.591 4.182 0 50 JIAA CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 1142278 WQEMPFSUIRGDGO-XMSQKQJNSA-N 465.623 4.395 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1cc(Cl)ccc1Cl 2815276 GNPPADCGBYLLHV-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(N4CCOCC4)cc3)c(N(C)C)nc12 12079965 LNHDKEGWNJZOEP-SANMLTNESA-N 488.632 4.267 0 50 JIAA CC1CCN(C(=O)c2cn(CCc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CC1 12244397 XWJUNCXAFKWRKZ-UHFFFAOYSA-N 478.637 4.201 0 50 JIAA O=C(Nc1cccc(C(=O)N2CCOCC2)c1)C(=O)c1cn(Cc2ccccc2F)c2ccccc12 12375614 BTBHGAAXQMSASU-UHFFFAOYSA-N 485.515 4.123 0 50 JIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)CCc3ccccc3Cl)CC2)O1)c1ccccc1F 14881709 MMBAUNAKCMJYCY-IBGZPJMESA-N 458.961 4.382 0 50 JIAA CC[C@@H](C(=O)NC[C@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607594 SWEFHRFCHPMYMG-AAEUAGOBSA-N 451.415 4.010 0 50 JIAA COc1cccc([C@@H](CNS(=O)(=O)N2CCCC[C@H]2C)c2c[nH]c3ccccc23)c1OC 248123208 VXTOAUBIHGJFPI-DYESRHJHSA-N 457.596 4.026 0 50 JIAA CCCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 252540354 PEMBDPCYQVOASM-KFYFGDLISA-N 486.616 4.085 0 50 JIAA COc1ccc([C@@H](CC(=O)NC[C@H](c2ccco2)N2CCCC2)c2cc3c(cc2O)OCO3)cc1 824654010 AKGUXCDFIYEMOR-IFMALSPDSA-N 478.545 4.198 0 50 JIAA biogenic CC(C)(C)OC(=O)NCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCCN2CCCC2)cc1 877854615 CFAYNRXNFDKQHQ-DEOSSOPVSA-N 480.609 4.252 0 50 JIAA Cc1nc2ccc(CC(=O)N3CCCOc4cccc(c4)CC[C@@H]4CCCCN4C(=O)C3)cc2[nH]1 1857706558 LCUNPVMOKNNUHO-QHCPKHFHSA-N 474.605 4.039 0 50 JIAA Cc1nc(-c2cccnc2)ncc1C(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857707755 ZODZMWDQYPDORO-XMMPIXPASA-N 499.615 4.086 0 50 JIAA CCc1cccc2c(C3CCN([C@@H](C)C(=O)NCCc4ccc5c(c4)OCCO5)CC3)c[nH]c12 1875303752 LVNHJFUWLSXALN-IBGZPJMESA-N 461.606 4.428 0 50 JIAA CC(C)(Cn1nc(-c2ccccc2Br)nc1-c1cc(=O)cc[nH]1)NC(=O)OC(C)(C)C 1875348516 UEUUWDSWWGVJRX-UHFFFAOYSA-N 488.386 4.366 0 50 JIAA O=C(CN1C(=O)Cn2c(cc3ccccc32)C1=O)N[C@H](c1ccccc1)c1cccc(Cl)c1F 1875362717 PTWBQGMYPSFOQW-RUZDIDTESA-N 475.907 4.322 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1)c1ccc(F)cc1 674007 LXGMOHLYUWYPKG-UHFFFAOYSA-N 496.301 4.483 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)c1 1063326 GWKZPDQPXRXEGG-UHFFFAOYSA-N 476.938 4.435 0 50 JIAA CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 2852379 MPNINLSTEPIUJH-KRWDZBQOSA-N 456.589 4.466 0 50 JIAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)cc3)c(N3CCOCC3)nc2c1 11788048 WJSKSOZRALONMK-VWLOTQADSA-N 475.589 4.210 0 50 JIAA CC[C@@]1(C2CCN(C/C=C/c3ccccc3OC)CC2)NC(=O)N(CCc2scnc2C)C1=O 12036436 QTWYAKXMOLSSMY-TTZARTBGSA-N 482.650 4.129 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@H]2c2ccc(F)cc2)CC(=O)N(Cc2cccnc2)C1=O 12191303 MSCDTFJYSKQQGS-SVEHJYQDSA-N 485.559 4.480 0 50 JIAA COC[C@H](C)Nc1ncnc2sc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(C)c12 12243191 CBSBEHGSNLRHHO-HNNXBMFYSA-N 474.030 4.371 0 50 JIAA CC(C)C[C@@H](NC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccc(Br)cc1)C(=O)O 12382155 FRKOXXPLPJQRQO-TVNWYLLRSA-N 493.785 4.489 0 50 JIAA Cc1ccc(Cl)cc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O 14186129 FQSXQWIEVXCTSX-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA COC(=O)c1ccc(CNC2CCN(c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)CC2)cc1 14970933 MSFVWSBHTDWRKN-UHFFFAOYSA-N 487.600 4.422 0 50 JIAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)Cc2nc(-c3ccccc3)cs2)c1=O 14990338 NOXFDUSSKGBJPQ-UHFFFAOYSA-N 464.591 4.109 0 50 JIAA CN(Cc1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1)Cc1cccc2cccnc12 14998873 ATUFVPYPBMEOTD-UHFFFAOYSA-N 469.541 4.404 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)CC2 20999369 MDENEVTWHNDIHI-KRWDZBQOSA-N 457.500 4.155 0 50 JIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 241126078 JJIAAVAHYVARKC-WOJBJXKFSA-N 476.664 4.480 0 50 JIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3[C@@H]2C1=O 248209082 CIOFOCGRLNTKHU-VJANTYMQSA-N 459.384 4.050 0 50 JIAA O=C(NCC1(c2ccc3c(c2)OCO3)CC1)[C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 1875252344 GGBMSVUFRHOKTP-MRXNPFEDSA-N 467.875 4.299 0 50 JIAA Cc1sc2nc(-c3cccnc3)nc(N3CCN(C(=O)c4n[nH]c5ccccc45)CC3)c2c1C 1875254078 OMWCMTCBAIVDEH-UHFFFAOYSA-N 469.574 4.209 0 50 JIAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1c1ccccc1 1875305480 SOEGDHRIVAJUFA-DHIUTWEWSA-N 495.670 4.108 0 50 JIAA O=C([C@@H](F)Oc1ccc(Cl)c(F)c1)N1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875333678 HFYCWMTXHQSYCG-YWZLYKJASA-N 483.302 4.451 0 50 JIAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 637059 KZAHHQKRRLDJCV-FQEVSTJZSA-N 496.304 4.137 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2cc(C)cc(C)c2)cc1OC 652455 YUNOKDPIIJNMRQ-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 875713 BLQYBTWPTRIHOS-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(Nc1ccccc1O)c1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)c1 3142014 VBFYDQZAYZWIOR-UHFFFAOYSA-N 493.475 4.403 0 50 JIAA Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1CC(=O)NCCC1=CCCCC1)n2C 8591693 ATDHCVMSBAKTDO-UHFFFAOYSA-N 484.600 4.268 0 50 JIAA CCN1c2ccccc2-c2nc(SCC(=O)Nc3c(C)cc(C)cc3C)ncc2S1(=O)=O 8673280 HHIVEKFYBLNDIP-UHFFFAOYSA-N 468.604 4.328 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccncc3)c3ccccc3C)CCC(=O)N2)cc1OC 11790436 LQMKBIGAORPVPY-WDYNHAJCSA-N 487.600 4.285 0 50 JIAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3cccs3)C4=O)CC2)cc1OC 12149227 YFEAENNBVHPWDP-SFHVURJKSA-N 491.613 4.445 0 50 JIAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 12218852 DJRVNISDXKYSBL-UHFFFAOYSA-N 463.622 4.225 0 50 JIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccoc1)CC2 14540637 CKTSVLXRDAQUHD-UHFFFAOYSA-N 461.562 4.268 0 50 JIAA O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1c1ccc(Br)cc1 16183664 ALMWGTWDJQJFMR-UHFFFAOYSA-N 493.361 4.074 0 50 JIAA O=C(c1cc(Cl)ccc1F)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19837818 XARNXAHJPIJYLI-QFIPXVFZSA-N 487.978 4.205 0 50 JIAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 20454758 YGLYIDPIEKQDED-UHFFFAOYSA-N 470.953 4.394 0 50 JIAA Cc1nc2ccc(N3C(=O)c4cccc(N5CCN([C@@H]6CCSC6)CC5)c4C3=O)cc2s1 64045205 DCKDSTDJHWFUHI-QGZVFWFLSA-N 464.616 4.033 0 50 JIAA O=C(Nc1ccc(Cl)cc1Cl)C(=O)[C@@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21 100721837 AACIAKQJXZKKOL-WIYYLYMNSA-N 469.280 4.307 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4C)O[C@H]3C2=O)cc1 229985819 BWFLKAYZLZOWIC-RBZQAINGSA-N 474.488 4.362 0 50 JIAA CC[C@H](c1nnc(SCC(=O)N2CC[C@H]3CCCC[C@H]3C2)n1Cc1ccccc1)N(C)C 248129911 QBHDIZKZJZNFKN-BHIFYINESA-N 455.672 4.470 0 50 JIAA Cc1ccc2nc([C@@H]3CCCN3C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)[nH]c2c1 747127767 KHCIDMDBBYTOTE-FIPFOOKPSA-N 481.556 4.155 0 50 JIAA CC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 649982 SFCYMSOBYZWFLY-UHFFFAOYSA-N 457.353 4.023 0 50 JIAA CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S 1185342 BIMBMDYDLFFWAE-IBGZPJMESA-N 474.424 4.228 0 50 JIAA O=C(Nc1ccc(O)cc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4)cc3C2=O)cc1 1233559 UNPXAPAYPIAENM-UHFFFAOYSA-N 493.475 4.403 0 50 JIAA CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 4044463 HZBMOFYJAQOABL-XMMPIXPASA-N 453.558 4.239 0 50 JIAA COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccc(C)cc3)c2)c2ccccc12 9111611 QEWOKVAVZVGRBM-UHFFFAOYSA-N 484.556 4.468 0 50 JIAA Cc1c(CNC(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cnn1C 12468353 FYPSNNHDWCJWJD-DLBZAZTESA-N 497.319 4.278 0 50 JIAA CCN1CCCC[C@@H]1C(=O)N1CCc2c(cc(-c3ccc(F)c(C)c3)c(=O)n2Cc2cccnc2)C1 14530700 RTAIZEYKITUZOR-HHHXNRCGSA-N 488.607 4.165 0 50 JIAA CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@H](NCc1nc(-c3ccccc3)cs1)CC2 14746235 QJEJSNKRTKYJKR-HXUWFJFHSA-N 457.603 4.062 0 50 JIAA C[C@@H](Cc1ccccn1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 14889336 ADJSAANPEQJCIC-QFIPXVFZSA-N 474.624 4.312 0 50 JIAA COc1ccc(S(=O)(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)cc1OC 14969024 UHIJMKWSIPMRML-UHFFFAOYSA-N 492.601 4.170 0 50 JIAA COC(=O)C[C@@H](NCc1cc2ccc(SC)cc2nc1OCc1ccccc1Cl)C(=O)OC 20907501 KOROEFRXIFYJEL-OAQYLSRUSA-N 488.993 4.383 0 50 JIAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 238923600 PBDFMENYTNJGDQ-VBQJREDUSA-N 450.815 4.447 0 50 JIAA Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239310048 IADWWKJPSDTBAE-ZUGKTHCQSA-N 462.933 4.084 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1c(Cl)cccc1Cl)N1CCCN1[C@H]2c1ccc(Br)cc1 239338952 LLYHWUSAOTXZRZ-XYJFISCASA-N 481.177 4.292 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccc(F)c1 241588323 PBXYQCIDSGYNJQ-QFIPXVFZSA-N 487.578 4.046 0 50 JIAA C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)C1 252457230 PHQIZJSHLHWMOW-KGVIQGDOSA-N 464.591 4.376 0 50 JIAA C[C@]1(c2cccc(CNC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)c2)NC(=O)NC1=O 1318131270 MUIDHYSXFOCUEZ-HHHXNRCGSA-N 468.488 4.026 0 50 JIAA COc1ccc(-n2nc(C)c3c2C=C2Oc4c(c(O)c(C)c5occc(=O)c45)[C@@]2(C)C3=O)cc1 1848443213 ZFDMXRVJYFZWOA-SANMLTNESA-N 456.454 4.197 0 50 JIAA O=C(O)c1cccc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1 1857705435 HRPONQNOUIXUNF-HSZRJFAPSA-N 486.634 4.035 0 50 JIAA Cc1ccc([C@H](C)NC(=O)Nc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1C 1875327542 YOHZELNYVVAYMS-SFHVURJKSA-N 454.575 4.033 0 50 JIAA O=C(NCC[C@@H]1C(=O)Nc2ccccc21)c1cccc(NC(=O)c2cc(O)nc3ccccc23)c1 2325715096 QOQCMUZAHDMKLK-FQEVSTJZSA-N 466.497 4.049 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC1CCCC1 660379 IAWAXCPGNMPJGH-UHFFFAOYSA-N 455.407 4.286 0 50 JIAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1 712475 NZBHOKDHSMFTFG-BBITVKMKSA-N 476.454 4.432 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 1056756 LYWXGTJUHIGJSL-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCc1ccccc1F 1141691 WFMXLDBDKIUHSW-PVGUKEHMSA-N 459.495 4.401 0 50 JIAA Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1Cl 1158135 GCJUROHCUAUBDH-UHFFFAOYSA-N 471.804 4.450 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2982538 DCFPBCXBVGAHKB-UHFFFAOYSA-N 454.548 4.069 0 50 JIAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2)N1CCN(c2ccccc2)CC1 3011252 IFCZLDPAMCQEDK-GCJKJVERSA-N 499.493 4.235 0 50 JIAA O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8385471 KHODOSUKVFAXDN-UHFFFAOYSA-N 480.630 4.428 0 50 JIAA C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 11975278 BVEYPAWZLWFWNM-INIZCTEOSA-N 494.571 4.229 0 50 JIAA CC[C@@H](Nc1ncnc2sc(C(=O)NCCCN3CCCC3=O)c(C)c12)c1cccs1 12036070 KOXLNCLEIOKTCN-OAHLLOKOSA-N 457.625 4.367 0 50 JIAA CC(C)n1cc(C(=O)N[C@H](C)c2ccco2)c(=O)c(C(=O)N(C)Cc2cc(-c3ccccc3)on2)c1 12037082 TZNPHVHYMCBRHM-GOSISDBHSA-N 488.544 4.440 0 50 JIAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C[C@@H](C)CCC=C(C)C)CC2)C1=O 12159508 WQZHHBAPGYUWOP-IDISGSTGSA-N 473.633 4.400 0 50 JIAA COc1cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc(OC)c1OC 16677739 GZVDANOJMDFCTH-XMMPIXPASA-N 459.550 4.218 0 50 JIAA COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(C(C)C)c(OC)cc1C 32116607 NVCGAXAJDCLZBR-BKUYFWCQSA-N 468.575 4.283 0 50 JIAA CNc1ccc2c(c1N)C(=O)OC21c2cc(F)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(F)cc21 33369590 BEVHTVRRVVEMEF-UHFFFAOYSA-N 496.422 4.007 0 50 JIAA in-vitro Cc1ccc(C(=O)N/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)NCCN2CCOCC2)cc1 102987538 TULOTIJPEHETEA-SZXQPVLSSA-N 485.584 4.007 0 50 JIAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3Cc4cc(-c5cncnc5)cc(Cl)c4O3)cc2)n1 299782482 VTVIUFDPTWNXJB-JOCHJYFZSA-N 459.937 4.333 0 50 JIAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@@H]2c2ccccn2)c1 729339096 OSDOKTLLFCAQRK-BXKMTCNYSA-N 465.550 4.338 0 50 JIAA O=S(=O)(c1ccc2nc(O)oc2c1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857740498 PZCWQBYTMGLXTI-NRFANRHFSA-N 499.633 4.184 0 50 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COc1ccc(CCN2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@H]3C2=O)cc1OC 707125 GIPFRWHEHPBODT-PAHSPFOQSA-N 453.538 4.313 0 50 JIAA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(OC)cc1OC 1132205 BPYSMGZFQDFLFS-UHFFFAOYSA-N 461.873 4.214 0 50 JIAA COc1cc(NC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)cc(OC)c1 8593857 LTAMZTJCSRIUMG-UHFFFAOYSA-N 486.576 4.305 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCc2cccs2)cc1 8599706 ODEXJEDWXGNMFO-QFIPXVFZSA-N 479.558 4.174 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccccc1 8720910 ILBGNHFLWVTBNM-LJJBLSSYSA-N 490.968 4.322 0 50 JIAA CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 9232077 XEZNCRFMCDXHAA-NRFANRHFSA-N 471.557 4.049 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](COc4ccc(C)cc4)C3)CCC(=O)N2)cc1OC 12160328 FXXHPDLIVCRKPV-MUAVYFROSA-N 494.632 4.301 0 50 JIAA COCc1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)cnn1-c1ncc2c(n1)-c1ccccc1CC2 12191337 RANXIVPEPOKXHX-JOCHJYFZSA-N 494.477 4.003 0 50 JIAA Cn1c(=O)n(C)c2cc(NC(=O)C(=O)c3cn(Cc4ccccc4Cl)c4ccccc34)ccc21 12428055 WIPJDQNZGYZYOY-UHFFFAOYSA-N 472.932 4.355 0 50 JIAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@@H](C)CC(F)(F)F)CC2 14530487 XFEBZWXWTPRING-SFHVURJKSA-N 454.537 4.110 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCN(Cc1cccn1-c1ccc(Cl)cn1)C2 14750663 HRNRITDOICMUIX-UHFFFAOYSA-N 487.007 4.016 0 50 JIAA C[C@H](C1CCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1)N1CCOCC1 14883696 GXOHYBFAOQOUPM-DFHRPNOPSA-N 495.639 4.111 0 50 JIAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN[C@@H]1CCCc2ccccc21 14964336 MHLQJEKZTIWZED-JOCHJYFZSA-N 456.546 4.068 0 50 JIAA O=C(CCC1CCCCC1)NCCCN1CCN(CCCNC(=O)CCC2CCCCC2)CC1 22468740 VTLVMPUDCOXNGX-UHFFFAOYSA-N 476.750 4.338 0 50 JIAA c1ccc(-n2cc(CNCc3ccccc3-n3cncn3)c(-c3ccc4c(c3)OCO4)n2)cc1 55074470 OVQYWHSILLPRCS-UHFFFAOYSA-N 450.502 4.139 0 50 JIAA O=C(NCc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758712 HLCGVOUANHSMQX-QHCPKHFHSA-N 496.970 4.116 0 50 JIAA O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(Br)cc1 239025549 BTKLHWPSSHSLDV-LEZSPFLNSA-N 464.315 4.226 0 50 JIAA Cc1cccc(O[C@H](C)c2nnc(N3CCC(CC(N)=O)CC3)n2CCC[C@H]2CCCCO2)c1C 1289108345 YHWNIWDWKJQACZ-FYYLOGMGSA-N 483.657 4.476 0 50 JIAA CCN1CCN(Cc2ccc(CNC(=O)N[C@@H](CCO)c3cc(Cl)cc(Cl)c3)cc2)CC1 1875327173 SSACRHQTEIKLFI-QHCPKHFHSA-N 479.452 4.054 0 50 JIAA CC1=NO[C@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)C1 1875333936 QHJWRRVUKQNUIS-HRAATJIYSA-N 488.375 4.489 0 50 JIAA Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NC(=O)c1ccccc1OCc1nc(=O)o[nH]1 2325849945 GSCBFPOZDUCKAW-GFCCVEGCSA-N 454.483 4.004 0 50 JIAA CCCc1c(C(=O)OCc2nc3cc(Br)cnc3[nH]2)nnn1-c1cccc(Cl)c1 2325870721 MBTHPFGPRBHHNG-UHFFFAOYSA-N 475.734 4.264 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc(OC)c1OC 920166 LJHBUMIURWKAPH-UHFFFAOYSA-N 491.573 4.190 0 50 JIAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccccc1I 1206490 JBMIZODXMIWFAZ-UHFFFAOYSA-N 458.234 4.417 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccccc2)cc2ncn(CCc3ccccc3)c12 11913078 LQSJMXMIHZCEPO-IBGZPJMESA-N 456.546 4.355 0 50 JIAA COc1ccccc1-n1cc(CN2CCC3(CC2)C[C@H]3C(=O)N(C)CCOc2ccc(C)cc2)cn1 12099672 AOKVCPTYAZOFFQ-VWLOTQADSA-N 488.632 4.329 0 50 JIAA CCN(Cc1ccccc1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12185041 GXXKAOORNFQILL-LJAQVGFWSA-N 484.552 4.051 0 50 JIAA CCC(=O)Nc1cc(C(=O)N(C)CCn2nc(C)cc2C)c2c(c1)nc(Cc1ccccc1)n2C 12242563 HJKXCVNDVWLISD-UHFFFAOYSA-N 472.593 4.098 0 50 JIAA CC1(C)C[C@@H](NC(=O)c2ccc(-c3cc4ccccc4s3)nc2N2CCOCC2)CCO1 14882048 CPNNLFPTURKGIB-SFHVURJKSA-N 451.592 4.487 0 50 JIAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(N4CCCC4=O)cc2)CC3)cc1Cl 15072297 LTLHPOHIZPKUER-FQEVSTJZSA-N 481.980 4.356 0 50 JIAA CCc1ccccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 19811707 NRSKCMLDFNQKQR-UHFFFAOYSA-N 491.657 4.097 0 50 JIAA O=C1CC[C@@H](N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CCN1Cc1ccc(F)c(F)c1 22922708 DNSFVCBOXDCIPD-WZHLVVCVSA-N 457.609 4.288 0 50 JIAA 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COc1ccc(F)c(C[C@@]2(CCC(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)CCC(=O)N2)c1 11965462 HTVXGDXXBLKWFI-NDEPHWFRSA-N 492.595 4.267 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 12053510 JNMSXUQYWFGYGD-QFQXNSOFSA-N 492.576 4.018 0 50 JIAA O=C1C[C@](CC(=O)N2CCC[C@H]2c2nccs2)(c2ccccc2Cl)C(=O)N1C1CCCC1 14886788 KOYKEUNTDRKAOU-YADARESESA-N 472.010 4.490 0 50 JIAA CC[C@@H](C(=O)NCCCN1CCN(CCCNC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1 22751119 MUXHSGCCCVGNQG-VSGBNLITSA-N 492.708 4.004 0 50 JIAA COc1cc(-c2cc(=N[C@@H](Cc3c[nH]cn3)C(=O)O)c3cc(Cl)c(C)cc3o2)ccc1O 238900008 HPJMLMDISRNTQE-SFHVURJKSA-N 453.882 4.096 0 50 JIAA COc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccc(Cl)cc2)cc1 239046658 FVXXWBXYTCBORZ-RCTKEMKKSA-N 462.933 4.006 0 50 JIAA CC[C@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1ccc(Cl)cc1 1875258725 WVZYOBUSRODSKO-QFIPXVFZSA-N 479.046 4.328 0 50 JIAA Cc1ccc(C(=O)C2CCN(C(=O)C(=O)N3CCC(C(=O)c4ccc(C)cc4C)CC3)CC2)c(C)c1 2325724064 QRDMPXXVYKZSAK-UHFFFAOYSA-N 488.628 4.463 0 50 JIAA Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)cc1C 947623 LKHFBWQGOCMJBT-UHFFFAOYSA-N 452.679 4.344 0 50 JIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4c(C)nn(C)c4C)c3n2)cc1 2753574 XIKRWCSDOFPIMD-UHFFFAOYSA-N 456.472 4.346 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1C1CC1)Nc1nn(Cc2ccccc2)cc1Cl 2801277 CSXABLWVYAFTGI-UHFFFAOYSA-N 465.966 4.360 0 50 JIAA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2854545 NSWUSTRKOGRDBW-UHFFFAOYSA-N 459.369 4.042 0 50 JIAA COc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4cccc(F)c4)nn3c2C)cc1OC 8598454 JBOQZXJEMDJUMP-UHFFFAOYSA-N 476.552 4.461 0 50 JIAA Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1ccoc1 11785294 WQNZXJNIDSDELI-UHFFFAOYSA-N 455.467 4.113 0 50 JIAA CSc1ccc2cc(CN3CCN(c4ccccc4F)CC3)c(=O)n(CCN3CCCC3)c2c1 11785355 XYVMFRJLZOHPSK-UHFFFAOYSA-N 480.653 4.281 0 50 JIAA COCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1CCc1ccccc1Cl 11786591 RSXOUDZWVGIFIH-UHFFFAOYSA-N 497.998 4.301 0 50 JIAA COc1cc(C[C@]2(CCC(=O)NCc3cc4cc(Cl)ccc4[nH]3)CCC(=O)N2)ccc1F 11787560 OYDFDOLYUGNWIO-DEOSSOPVSA-N 457.933 4.257 0 50 JIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 12039316 XVVVTVRQBZEJNQ-DEOSSOPVSA-N 471.557 4.046 0 50 JIAA CCc1c(C(=O)N2CCN(c3ccccc3C)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12163978 IDCNIWWZKPWNNI-UHFFFAOYSA-N 459.590 4.047 0 50 JIAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc3ccccc3o1)C2)c1ccccc1 12243124 GVRBRVIPNZIYSQ-AREMUKBSSA-N 469.541 4.339 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc3ncccc3c2)CC1)N(C)C(=O)Cn1cccn1 12246932 YVXRROZIBXDVSE-NDEPHWFRSA-N 495.627 4.362 0 50 JIAA CSC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14538420 PBNQBNVSSFYHNC-NRFANRHFSA-N 451.636 4.280 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2ccc(Cl)cc2)c(CCc2ccccc2)n1CCN(C)C 14980142 HBAKDNFEHVSTJZ-UHFFFAOYSA-N 451.998 4.087 0 50 JIAA COC(=O)[C@@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1ccccc1 14990265 VUEGXCDCXZIARZ-YTMVLYRLSA-N 470.569 4.356 0 50 JIAA COc1ccc([C@H](CC(=O)Nc2cc(F)c(F)c(F)c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089966 RTJVHQDSRMUYCH-AWEZNQCLSA-N 493.434 4.258 0 50 JIAA O=C(c1cc2ccccc2[nH]1)N1CCC(NC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)CC1 1775942396 HWIADWGMCRFOHV-MEMLXQNLSA-N 498.627 4.351 0 50 JIAA COc1ccc(CN(C)c2nnc(-c3nnc(O)c4ccccc34)n2C[C@@H]2CCCSC2)cc1O 1875322309 OWBOWDYGBNZYIH-KRWDZBQOSA-N 492.605 4.088 0 50 JIAA Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)Cc2nc(Cc3cc(C)on3)no2)c(C)c1 1875346090 SCOYXAHFWQNYNL-UHFFFAOYSA-N 480.590 4.316 0 50 JIAA C[C@H](C(=O)c1ccc(Cl)cc1)c1nc2nnc(N)n2nc1[C@@H](C)C(=O)c1ccc(Cl)cc1 623155 HZGSRXDHESIEBW-NWDGAFQWSA-N 469.332 4.381 0 50 JIAA Cc1ccc(-c2nn(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c3ccccc23)cc1 801807 CZAPMILSAIBQLA-UHFFFAOYSA-N 452.558 4.111 0 50 JIAA COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 943961 NBEITTHIJOVTKV-UHFFFAOYSA-N 481.361 4.462 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1174605 NEYNEKPLNQQWDU-UHFFFAOYSA-N 488.949 4.220 0 50 JIAA COC(=O)c1sc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c(C(=O)OC)c1C 1895183 LVLOKWGOBIAEOQ-UHFFFAOYSA-N 491.616 4.162 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(Sc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 4257575 CNUXLGGNIHGAOV-UHFFFAOYSA-N 468.600 4.419 0 50 JIAA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 9262221 YRZZRWVDPNEHGV-ZDUSSCGKSA-N 489.395 4.052 0 50 JIAA O=C(NN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 9720825 FMHNRCLJYSXLDW-UHFFFAOYSA-N 487.471 4.095 0 50 JIAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCCc3cn4ccsc4n3)CC2)cc1 11785085 FSIJDOVNYBOEAC-UHFFFAOYSA-N 475.618 4.214 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)N1CCC(C(=O)N3CCCCC3)CC1)C[C@@H](c1ccsc1)O2 12199224 KDSMUBOKEIXCSH-VWLOTQADSA-N 481.662 4.243 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@@H]3OCCc4ccccc43)c21 12219051 IZCLLGMIQTZVCY-VWLOTQADSA-N 490.604 4.245 0 50 JIAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](N1CCOc3ccc(Cl)cc3C1)CC2 14733747 IMVVMEVNQORJMA-NRFANRHFSA-N 464.997 4.039 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)CC3)c1 15008663 IAXXHIIFXCHZGW-RUZDIDTESA-N 487.648 4.405 0 50 JIAA CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)ccc1C 17123821 VBZZFLGFTSEZIF-UHFFFAOYSA-N 490.585 4.499 0 50 JIAA CN(Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)Cc1cc2ccccc2s1 20325093 SVYFVBGQJPQBQS-AREMUKBSSA-N 493.673 4.235 0 50 JIAA CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl 28956875 PSOVNZZNOMJUBI-UHFFFAOYSA-N 483.153 4.257 0 50 JIAA biogenic,in-vitro CCOc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(SC)cc1 101472345 BFWROWQUPGWSJX-BBTUJRGHSA-N 474.648 4.307 0 50 JIAA COc1ccc(CNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1 253471623 WEKWKDYKDNEUQZ-HXUWFJFHSA-N 473.481 4.074 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(C)cc2)cc1OC 854493 AXYNZUSBAIYBOB-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA CSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 1051109 NNRZSKLZGCHDHE-AWEZNQCLSA-N 469.426 4.210 0 50 JIAA COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)c1 1137514 MDVXMQVMIWCPEN-VWLOTQADSA-N 451.906 4.365 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc(Cl)c(Cl)c1 1154846 NSVBERGMDNZTCR-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 1180525 PCTHTFSXGAYIRV-UHFFFAOYSA-N 465.724 4.235 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c1 1193787 XXDCMKMHDUXKPE-QGZVFWFLSA-N 476.813 4.425 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)cc1 2843529 DURXDLQHKUIZQX-UHFFFAOYSA-N 460.559 4.467 0 50 JIAA CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 4173896 KEFMKFLPGWKQFL-PCLDUBMHSA-N 493.559 4.329 0 50 JIAA CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)cc1 9116866 OTRORFKGRONKKO-LJQANCHMSA-N 483.634 4.103 0 50 JIAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1=O 12034610 LONNXZKCVLAPPE-UHFFFAOYSA-N 463.500 4.394 0 50 JIAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)c1c(C)noc1C)C2 12041734 SRGBWIZKVSJFSB-OAQYLSRUSA-N 484.574 4.018 0 50 JIAA COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)cc1 12190592 CAAPXLQOUXEMHP-UHFFFAOYSA-N 455.518 4.154 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)cc1 13896665 FBNWABHVYBJAEE-UHFFFAOYSA-N 470.616 4.351 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc4c(c3)OCO4)cc2)cc1 13936397 SFMALLDWKIEHNV-UHFFFAOYSA-N 457.533 4.034 0 50 JIAA CN(Cc1cc2ccccc2s1)C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 14952333 IMDLNNNIFHXEIB-UHFFFAOYSA-N 471.582 4.276 0 50 JIAA Cc1nc(CN(C)C(=O)c2c(CC3CCCC3)n(Cc3cccnc3)c(C)cc2=O)cs1 14978884 GVUURJHZMSDSPU-UHFFFAOYSA-N 450.608 4.370 0 50 JIAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(O)cc3)CC2)N(C)C(=O)c2ccccn2)c1 14993648 DLZKDGBACIVDEN-MHZLTWQESA-N 459.590 4.391 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3Cl)c2=O)=N1 16700433 LQSYJLTXCWYJHU-OBXYEHHASA-N 473.019 4.149 0 50 JIAA Cn1nc(C(=O)Nc2cccc(-c3ccno3)c2)cc1C(=O)Nc1cccc(-c2ccno2)c1 20616955 RRNAORPWXSHDHI-UHFFFAOYSA-N 454.446 4.235 0 50 JIAA COc1ccc(CC(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OC 169753385 KGJMOZRMNZZGBL-LJQANCHMSA-N 454.958 4.075 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H]3C[C@@H](C(F)(F)F)Oc4ccccc43)CCSCC2)o1 1776111933 YARGNXYNEKCZHK-QAPCUYQASA-N 483.508 4.380 0 50 JIAA O=C(c1cccc(OC2CCCCC2)c1)N1CC[C@@H](c2cn(C[C@H](O)c3ccccc3)nn2)C1 1875337935 JRAAFRHRJQMWKU-GJZUVCINSA-N 460.578 4.353 0 50 JIAA O=C(O)[C@]1(Cc2cn([C@H]3CC[C@@H](C(=O)NC[C@H]4C(F)(F)C45CCCC5)CC3)nn2)CC=CCC1 1875357072 ZLICPGIDYSRZOT-RKCFAAOBSA-N 476.568 4.305 0 50 JIAA Nc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O 638447 CLLXPTWYWVRGCW-UHFFFAOYSA-N 452.722 4.017 0 50 JIAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1138393 GIVVGIJPCMXXCB-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1 1160791 NAEMFVBYWFRCME-UHFFFAOYSA-N 459.370 4.336 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1166472 MPGWXOXGNQOWTM-UHFFFAOYSA-N 486.493 4.316 0 50 JIAA Cn1cc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c(C(=O)NCc2ccco2)n1 2801292 PIXVQUBKBZRNML-UHFFFAOYSA-N 470.529 4.263 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccccc2)cc1OC 2852632 FUFRLMLPLDMRDL-UHFFFAOYSA-N 472.588 4.260 0 50 JIAA O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8448203 LOOKSXQWHUIKFN-MWVOZXJSSA-N 462.505 4.056 0 50 JIAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3cccs3)C2)cc1 9380789 FVHZQQHXOHISPS-IBGZPJMESA-N 496.035 4.313 0 50 JIAA Cc1ncsc1CN(Cc1ccccc1)C(=O)CSc1ccc2nnc(-c3cccnc3)n2n1 12148770 FONVEYDIGFXURB-UHFFFAOYSA-N 487.614 4.272 0 50 JIAA COc1cccc(-n2c(CNC(=O)CSc3ccccn3)nnc2SCCc2ccccc2)c1 12152277 PLTCPDKHDUTBKG-UHFFFAOYSA-N 491.642 4.414 0 50 JIAA CN(Cc1ccccc1)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12152914 HQEABHADVQFVJB-UHFFFAOYSA-N 486.616 4.407 0 50 JIAA O=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(N3CCCC3=O)cc2)C1 12165811 ZUDJKFQAYLROAF-RSXGOPAZSA-N 473.617 4.289 0 50 JIAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccccc1)CC2 14740546 IPMSCKBNXCUCSW-UHFFFAOYSA-N 457.574 4.285 0 50 JIAA CN(CCn1cccn1)Cc1cc2cc3c(cc2n(Cc2cc4c(cc2Cl)OCO4)c1=O)CCC3 14997567 ZCZBPKAJXZRSTA-UHFFFAOYSA-N 490.991 4.249 0 50 JIAA Cc1c(C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)sc2ncnc(NCCC3=CCCCC3)c12 15002757 KJFWAENYQZHRMD-OAQYLSRUSA-N 483.682 4.363 0 50 JIAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1C1CCN(CCc2ccccc2)CC1 15007388 OVSLBEODHQGMSA-BVAGGSTKSA-N 489.689 4.084 0 50 JIAA Cc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758847 CWHRYNCFYGMKRX-HSZRJFAPSA-N 480.515 4.232 0 50 JIAA O=C(c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2)N1CCN(c2ccccc2Cl)CC1 169759590 SOWMLWQRPYWELX-JOCHJYFZSA-N 457.361 4.424 0 50 JIAA O=C(c1ccc2c(c1)OCO2)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857706876 UREXPOAUAXVWSY-QFIPXVFZSA-N 464.562 4.044 0 50 JIAA CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O 4647389 POQSQLUFOKHCPX-UHFFFAOYSA-N 481.496 4.124 0 50 JIAA CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCOC)CCCC3)n1 8612106 MAFAHOUEVKRSGI-UHFFFAOYSA-N 469.032 4.201 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1nc(-c3ccccc3)cs1)C2 12149446 VTTSYVDJIILADZ-UKRRQHHQSA-N 468.604 4.313 0 50 JIAA Cc1ccc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)c1 12192331 FXNSYMDBZFJMHO-WDYNHAJCSA-N 470.613 4.448 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)C1CCCC1)C2 12279353 LNYVTBGXNGLWQP-UHFFFAOYSA-N 476.620 4.027 0 50 JIAA CC[C@H](C)n1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCOc3ccc(Cl)cc3C2)c1 12451909 PNYFBVDKVSNVHA-INIZCTEOSA-N 483.952 4.031 0 50 JIAA CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1Cc1ccccc1OC 14882128 QNLIGBNKHBGPDO-UHFFFAOYSA-N 473.617 4.355 0 50 JIAA COc1cccc(NC(=O)Nc2nnc(-c3ccccc3I)s2)c1 17247488 ZOSYIBHITIQZBR-UHFFFAOYSA-N 452.277 4.462 0 50 JIAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2cccc(Cl)c2)CN1Cc1ccccc1 32529692 MGKCJSOTXLHPDN-DQEYMECFSA-N 492.019 4.160 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 137706836 DAYQNLSVLIETRN-YZUZCNPQSA-N 494.931 4.417 0 50 JIAA CC[C@H](OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)C(=O)c1ccccc1 245227536 IRDFYHRHEDFVMV-CLZKWMEGSA-N 455.510 4.062 0 50 JIAA C[C@H]1CCC[C@@H](CCOC(=O)c2ccc(NS(=O)(=O)c3ccc4nc(O)[nH]c4c3)cc2)C1 1875335666 BOGOBYVAEHQFDM-HOTGVXAUSA-N 457.552 4.443 0 50 JIAA CN(CCN(C)C(=O)c1cccc2c3c([nH]c12)CCC3)C(=O)c1cccc2c3c([nH]c12)CCC3 2325706424 JNNIBFOIGYBEJD-UHFFFAOYSA-N 454.574 4.471 0 50 JIAA CCOCCC1(C(=O)N[C@@H](Cc2cc(Br)cc(Br)c2)C(=O)O)CCCC1 2325876781 BGDKEIQOOSGCRG-INIZCTEOSA-N 491.220 4.311 0 50 JIAA Cc1ccc(CNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1161437 VSBOFDUVOZWVGH-UHFFFAOYSA-N 487.419 4.265 0 50 JIAA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@H](C)n3cc(Br)cn3)c2C)cc1 2731006 BNNQHSRVBTVZQW-HNNXBMFYSA-N 472.416 4.294 0 50 JIAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccccc5OC)o4)nc3c2c1C 2798874 YUKNBEBXYNEWKE-UHFFFAOYSA-N 450.476 4.282 0 50 JIAA CC[C@H](c1nnc(S)n1-c1cnn(Cc2ccc(C)cc2)c1)n1cc(Br)cn1 2809689 OFPVLWGTSOIFJT-QGZVFWFLSA-N 458.389 4.068 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1 2991679 GOWCXPPIYIMJDX-KRWDZBQOSA-N 458.967 4.421 0 50 JIAA CC(C)(CCCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)C1OCCO1 6133865 OTQJGUQBLJAWHU-UHFFFAOYSA-N 495.041 4.215 0 50 JIAA CC(=O)N1CCN(c2ccc(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)cc2)CC1 8662663 GQFYZDNLDZNBEF-UHFFFAOYSA-N 456.757 4.333 0 50 JIAA CC1=C(C(=O)OCC2CCCCC2)[C@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559853 UGAQAVJKTKFMMD-HNNXBMFYSA-N 450.329 4.179 0 50 JIAA O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc3c(c2)OCO3)C1 11871610 BMRSPUALWYJOLY-QUCCMNQESA-N 474.479 4.130 0 50 JIAA CSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccccc3SC)C2)cs1 11882166 LPGNGNHEKDMDDZ-UHFFFAOYSA-N 484.672 4.419 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)c2ccco2)c1 12167450 VELPVSSYINRIKG-JOCHJYFZSA-N 467.591 4.289 0 50 JIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1 13640408 QMVPPIREXJZKLI-UHFFFAOYSA-N 471.941 4.287 0 50 JIAA Cc1nccn1CCC(=O)N1CCc2c(cc(-c3ccccc3Cl)c(=O)n2Cc2ccncc2)C1 14743604 YUTAKQLZZRXMEU-UHFFFAOYSA-N 487.991 4.092 0 50 JIAA CC(=O)Nc1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)cc2ncn(CCc3ccccn3)c12 14882552 ZGJKSTJSHCIPOU-UHFFFAOYSA-N 497.477 4.461 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3cccnc3)C(F)(F)F)CCC(=O)N2)cc1 15000590 KWCSFJLEVYRIFB-LEWJYISDSA-N 451.514 4.195 0 50 JIAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)N(C)Cc4cc(C)no4)c(C)c23)cc1 15008163 KOZLCYWSGIDPLC-UHFFFAOYSA-N 465.579 4.392 0 50 JIAA C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N 33753594 AZJUFRDUYTYIHV-NKFKGCMQSA-N 490.585 4.378 0 50 JIAA in-man Cc1cc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)nc(N2CCCCC2)n1 67603380 LHKZDPVQCDSAJH-UHFFFAOYSA-N 481.000 4.355 0 50 JIAA CCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O 263586240 RPSXRROBQGVTGB-QHCPKHFHSA-N 489.572 4.133 0 50 JIAA biogenic O=C(c1ccc2c(c1)OCO2)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857706875 UREXPOAUAXVWSY-JOCHJYFZSA-N 464.562 4.044 0 50 JIAA COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccccc1OCc1ccccc1 954711 ZQZMOFZJXAVBIS-DEOSSOPVSA-N 468.517 4.188 0 50 JIAA COC(=O)c1sc(NC(=S)Nc2cccc(Cn3cc(Cl)cn3)c2)c(C(=O)OC)c1C 2853571 ZMIAPRSCNKEHFP-UHFFFAOYSA-N 478.983 4.337 0 50 JIAA COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 2865377 HEDRAMNUDHYBJK-UHFFFAOYSA-N 470.616 4.498 0 50 JIAA O=C(COC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 8829742 WNMMLAMFMQZXIU-ZDCBYCKXSA-N 474.395 4.382 0 50 JIAA O=C(Cn1cc(/C=c2/sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1ccccc1 9057680 FJEVOYQCEAMRQJ-OEAKJJBVSA-N 450.523 4.050 0 50 JIAA Cc1ccc(CN2CC[C@H](CNC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)C2)cc1 9686362 JTDVOOWYOMRNCY-JOCHJYFZSA-N 475.662 4.368 0 50 JIAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)cc1OC 11912138 OXDKKRHMKNJQOK-UHFFFAOYSA-N 471.561 4.410 0 50 JIAA COCc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)o1 12160473 JFJDKVHQSSHNAU-QGZVFWFLSA-N 496.511 4.227 0 50 JIAA O=C(Cc1ccccc1)NCc1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14881746 KVOGEDMRJZXAJG-UHFFFAOYSA-N 475.980 4.109 0 50 JIAA COc1ccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)(F)F)c3ccccc3n2)c(OC)c1 20562422 IKJYGHHZHNNZRL-QFIPXVFZSA-N 459.424 4.392 0 50 JIAA CC[C@H](C(=O)Nc1c(C)nn(Cc2cnn(CC)c2C)c1C)n1nc(C(F)(F)F)c2c1CCC2 20607570 QYEIZMHJTLEGPP-GOSISDBHSA-N 477.535 4.367 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccsc2)c2c(c1)ncn2CCc1ccccc1 20993137 OPYSAKWMIHAIBR-UHFFFAOYSA-N 462.575 4.198 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 137587407 ANRGEERIOCQUEH-WMTXJRDZSA-N 494.931 4.417 0 50 JIAA O=C1CN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 170618989 SEWAPZPLTKJBKQ-NRFANRHFSA-N 475.339 4.321 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 226891046 GDFNDKPKSZGTAM-BHDDXSALSA-N 468.868 4.244 0 50 JIAA CC(C)(c1ccccc1)c1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239339237 LWSKFMJNUNMGLU-IVFQASMKSA-N 455.554 4.361 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N2CCC(C(N)=O)CC2)cc1Cl 1857799813 DPWUVQKJZWJEGI-WOJBJXKFSA-N 478.980 4.029 0 50 JIAA COc1ccc(-c2n[nH]c(CNC(=O)Nc3cccc(C(=O)Nc4ccc(Cl)cn4)c3)n2)cc1 2325771023 RCEIXMKIOFQWRJ-UHFFFAOYSA-N 477.912 4.103 0 50 JIAA C[C@H](OC(=O)c1cc(N=S(C)(C)=O)ccn1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 2325849883 DCEVSBYCUPPJLG-NSHDSACASA-N 480.518 4.026 0 50 JIAA CC[C@H](CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@@]1(COC)C=CCC1)c1ccc(OC)cc1 2325877263 NLUFXQCRPGUJPX-NOFZIXGYSA-N 476.617 4.460 0 50 JIAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Br)c1 673709 NEOPDEAQCMHUSE-UHFFFAOYSA-N 481.412 4.340 0 50 JIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)c1C 944928 OIRZHPJPJSGMEX-UHFFFAOYSA-N 450.314 4.107 0 50 JIAA CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Br)cc1 1015648 FISDGKGDCLEITI-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nc2sc3c(c2c1=O)CCCC3 2522907 UPOKZDWMTSBKDA-UHFFFAOYSA-N 486.619 4.055 0 50 JIAA CCOc1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)ccc1OC(F)F 2793899 BIVJXTVCEKCNAH-UHFFFAOYSA-N 483.320 4.496 0 50 JIAA O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCCc1ccccc1 2968730 ANCJMXITGXMSEU-QHCPKHFHSA-N 486.572 4.467 0 50 JIAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc(F)c2F)CCO3)CC1 11791527 WLJCBNNLXISJOS-UHFFFAOYSA-N 465.544 4.238 0 50 JIAA CC[C@@]1(C2CCN(Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11976533 SDHFLNXNDCPISI-LXFBAYGMSA-N 477.605 4.056 0 50 JIAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4ccc(OC)c(OC)c4)CC3)C2=O)cc1 14533102 IVVMPTZGJLJBFT-UHFFFAOYSA-N 495.620 4.167 0 50 JIAA C[C@H](NC(=O)c1ccc(CN(CCO)Cc2ccccc2)[nH]c1=O)c1cccc2ccccc12 14957945 TXJRFGPLNHXWBO-FQEVSTJZSA-N 455.558 4.014 0 50 JIAA O=S(=O)(c1ccccc1)N(c1ccc(Br)cc1F)S(=O)(=O)c1ccccc1 15746504 UNXIXUUQPOCBGV-UHFFFAOYSA-N 470.341 4.172 0 50 JIAA Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cc(C)ccc3C(C)C)CC2)c1 20034462 TWIFJHYVLLDHQU-UIOOFZCWSA-N 498.708 4.347 0 50 JIAA biogenic CCOc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)Cc2ccn(CC)n2)cc1 20614253 ZIIGGIBRXMWRAR-UHFFFAOYSA-N 452.580 4.217 0 50 JIAA CCOc1cc(CN2C[C@H](NC(=O)c3ccccc3-c3ccccc3)C[C@H]2C(=O)OC)ccc1OC 55036880 LBJAGQYHKVHDSB-RDGATRHJSA-N 488.584 4.307 0 50 JIAA O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 143442478 DSMCUGUXDJRHQK-UHFFFAOYSA-N 468.922 4.425 0 50 JIAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760267 JVPIIWDHEWVRDY-UHFFFAOYSA-N 450.901 4.468 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCCN3[C@@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@H]2C(=O)N1c1ccccc1 230048083 XBBKJXQYCRFCCP-JPPUBGEISA-N 495.554 4.242 0 50 JIAA NC(=O)C[C@@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(CN2CCCCC2)cc(=O)c1O 253415062 ZMOHONIJDRTLQN-INIZCTEOSA-N 479.558 4.208 0 50 JIAA biogenic COc1cccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 328599408 RPNGZPQJWPIUFU-LJQANCHMSA-N 467.909 4.448 0 50 JIAA Cc1ccccc1[C@H](Cc1nc(-c2cccc(Cn3cnc4ccccc43)c2)no1)NC(N)=O 904489212 DHFHWDNVSGYPFP-QFIPXVFZSA-N 452.518 4.395 0 50 JIAA Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)c(OC[C@@H]2CCCO2)c1 919832349 OCLRNPPCVATHKP-FQEVSTJZSA-N 471.513 4.210 0 50 JIAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 1318187004 IOSCCQKEKZRUDB-MBSDFSHPSA-N 485.506 4.028 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 653180 KJGGLGJDFXSPFC-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1071034 HNGBBKNGTNCFCT-QFIPXVFZSA-N 465.456 4.340 0 50 JIAA Cc1nn(C)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1Br 2776859 MQBVKBBEIDAALI-GFCCVEGCSA-N 492.443 4.106 0 50 JIAA CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 2836871 YGIZWURKEPWEGA-UHFFFAOYSA-N 478.599 4.225 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1 2882847 QOLDEPVDHNGRAI-UHFFFAOYSA-N 464.590 4.019 0 50 JIAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O 8430323 ORBJVJIWZYJXJC-UHFFFAOYSA-N 491.613 4.450 0 50 JIAA CCCCCCOc1ccc(N2C(=O)C[C@H](NCCc3ccc(OC)c(OC)c3)C2=O)cc1 9601424 FWVLCBLCDAZHNF-QFIPXVFZSA-N 454.567 4.127 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccccc2F)cc1 9763236 KPBNYCDCEPOBJR-XMMPIXPASA-N 491.588 4.404 0 50 JIAA CC[C@H](C)n1cc(C(=O)NCc2ccc(Cl)s2)c(=O)c(C(=O)N2CCCCCC2)c1 12001793 UXPOJOCKURRHII-HNNXBMFYSA-N 450.004 4.480 0 50 JIAA O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12135076 AHWGPHUPLRLJIE-AREMUKBSSA-N 490.648 4.203 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)CSC)cnc2n1C[C@@H]1CCCO1 14744591 AVWADXYNQQCACK-LPHOPBHVSA-N 482.606 4.418 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 14996133 LUQCRXKLJXSOBS-VWLOTQADSA-N 488.661 4.263 0 50 JIAA CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2)CC1 16474218 WCKBEEIAOPRBEA-UHFFFAOYSA-N 495.432 4.187 0 50 JIAA O=C1CC[C@@H](N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CCN1Cc1ccc(F)cc1F 23338577 XDPUBLCEVLAEGM-FFAVPZMPSA-N 457.609 4.288 0 50 JIAA CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(C)=O)C(=O)O)[C@H](O)CCCC(=O)O 64858129 BGGYAYMMFYBWEX-DAKXWYFCSA-N 481.655 4.489 0 50 JIAA in-vitro COc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1 169753048 KMKWXSTVNQCVAM-UHFFFAOYSA-N 455.356 4.200 0 50 JIAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1OC 170614117 GEDFACZMESYUDE-GOSISDBHSA-N 497.935 4.457 0 50 JIAA CSCC[C@@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2[nH]1 223241055 AQXHJYXQYUDZSJ-LJQANCHMSA-N 493.054 4.371 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C2=O)cc1 238899985 HNJRRLPWIAKGJM-NJDAHSKKSA-N 466.877 4.161 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 252518084 ZLTDJHBOQGFQHN-ORQYLMBXSA-N 490.774 4.386 0 50 JIAA COc1ccc(CNC(=O)C[C@H](c2ccc(OC)c(O)c2)c2c(O)c3ccccc3oc2=O)cc1 253471506 UGHKLGHMKPONKH-HXUWFJFHSA-N 475.497 4.060 0 50 JIAA CCOC(=O)N1CCN(Cc2cccc(OC3CCN(C(=O)/C=C/c4cccs4)CC3)c2)CC1 299795761 LTTDDRZEAOGPGT-CMDGGOBGSA-N 483.634 4.105 0 50 JIAA CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC(OCC(C)C)CC3)c2)cc1 490724820 YLYHMOXZWCMKCM-UHFFFAOYSA-N 474.623 4.472 0 50 JIAA O=C(N[C@H](CC(=O)N(Cc1cccnc1)Cc1ccco1)c1ccccc1)c1ccc(O)cc1 1466156100 AKZYSHFARHNCDD-RUZDIDTESA-N 455.514 4.470 0 50 JIAA COc1ccc([C@H](C(=O)N2CC[C@@H](c3cn(C[C@@H]4CCC(=O)O4)nn3)C23CC3)C2CCCCC2)cc1 1875343915 YFLHISAPJCRVQA-JCYRPKCISA-N 492.620 4.205 0 50 JIAA Cn1ncc(C(=O)NC[C@@]23CCC[C@@H]2N(C(=O)OC(C)(C)C)CCC3)c1Cc1ccccc1 2325825350 NFKXIIWFDSBUCQ-NVQXNPDNSA-N 452.599 4.311 0 50 JIAA Cc1ccc(CN(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1163579 JZHPAFNDEDHSKC-UHFFFAOYSA-N 469.006 4.424 0 50 JIAA COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2852446 QMSKVXNMWRJJQD-UHFFFAOYSA-N 488.606 4.079 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9993523 AUSGFGWOAMOSMI-UHFFFAOYSA-N 464.971 4.089 0 50 JIAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)C[C@@H]2CCCO2)cc1 12378341 DEYPIWBDRZQCCL-YADHBBJMSA-N 478.614 4.334 0 50 JIAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)C1 12846155 AEGNDEUHODBNDH-OAQYLSRUSA-N 454.530 4.479 0 50 JIAA CC(=O)NCCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccccc1Cl)C2 14973402 YPCGIHAZNFGAGZ-QHCPKHFHSA-N 482.005 4.055 0 50 JIAA C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc(F)cc1 169758591 WEMIMZOXTRHGFH-MZNJEOGPSA-N 494.542 4.162 0 50 JIAA C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 206113840 PJKUHYRTAURVEQ-FRBPTRMNSA-N 461.687 4.252 0 50 JIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([C@@H](O)c2cccnc2)CC1 216099437 GSOUIKKBECIEAF-IXCJQBJRSA-N 475.564 4.129 0 50 JIAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 245227587 KDNZJEKZVUAXBB-RXOWOHSCSA-N 470.525 4.062 0 50 JIAA CC[C@H](C(=O)NCCNC(=S)N[C@@H]1CCc2ccccc21)c1ccc(Br)cc1 2325861861 AQABCNMGPOFNHA-AZUAARDMSA-N 460.441 4.211 0 50 JIAA O=C(OCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2)nc2ccccc12 1125095 BMBBYMCJZOBCJN-UHFFFAOYSA-N 488.565 4.280 0 50 JIAA COc1ccc(NC(=O)CSc2nnc(-c3cc(C)nn3C)n2-c2ccc(C)cc2)cc1OC 2760342 CZMZZOOYQWXKRN-UHFFFAOYSA-N 478.578 4.033 0 50 JIAA CCCOc1c(I)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 2834838 CFIWLAQXHIXVCL-WJDWOHSUSA-N 463.271 4.433 0 50 JIAA Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2F)CC1 8597071 MCZJZJWXPBJEIA-FNORWQNLSA-N 477.489 4.064 0 50 JIAA CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11784482 XSJOEYHWOVOKGQ-SANMLTNESA-N 496.970 4.343 0 50 JIAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1=O 11789305 CWRLIYPAWBAQRM-UHFFFAOYSA-N 491.636 4.176 0 50 JIAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3cccc(OC)c3)n2)c1C1CC1 11841691 XIXXJODXWZGQRK-UHFFFAOYSA-N 454.534 4.273 0 50 JIAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N2CCCCCCC2)c1 11867968 VLWNCWCUYSKZMV-UHFFFAOYSA-N 493.648 4.143 0 50 JIAA COCC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11871840 BVEVYSOZDSSWEI-GIGWZHCTSA-N 474.601 4.320 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N3CCCC[C@H]3c3nccn3C)cc(NC(C)=O)c2n1C 12031762 PDFVSTPOKFVBQJ-QFIPXVFZSA-N 486.576 4.308 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 14888320 RQDSZKNUASIRCT-VWLOTQADSA-N 492.595 4.192 0 50 JIAA COc1ccc(N2C(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)c3ccccc3C2=O)cc1 15211891 KRSWJCHDUFTOAD-BWAHOGKJSA-N 455.514 4.172 0 50 JIAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccco4)n3CC2)cc1 20779210 XHAVYKSRSRHVKH-FQEVSTJZSA-N 455.562 4.396 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 137519308 PUYIJNAEWMWCFW-YZUZCNPQSA-N 494.931 4.417 0 50 JIAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CCNc1ncccn1 252528031 DYQVRHOWZFFPFZ-UHFFFAOYSA-N 457.357 4.037 0 50 JIAA COc1ccc(OC)c(-n2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3c2=O)c1 253412201 QEQAZPORHPNYFA-YADARESESA-N 475.589 4.002 0 50 JIAA biogenic Cc1cc(C)c2cc(C(=O)N3CCC4(CC3)CC(NC(=O)c3cnn(C)c3C3CC3)C4)[nH]c2c1 1875327430 WJIMQVYFDZSLCS-UHFFFAOYSA-N 459.594 4.210 0 50 JIAA CCC(=O)NCc1cc(S(=O)(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)ccc1OC 1875362573 KSEOPFYROCKFDW-UHFFFAOYSA-N 474.608 4.164 0 50 JIAA COc1cc2nc(N3CCC[C@H]3c3cccc(I)c3)[nH]c(=N)c2cc1OC 2325824419 AKOYSYCMVAEOCQ-INIZCTEOSA-N 476.318 4.006 0 50 JIAA O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1 759332 ORFIXQALCZPHRA-UHFFFAOYSA-N 459.403 4.110 0 50 JIAA CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 1070501 LHZBOSATQFGHFH-UHFFFAOYSA-N 455.005 4.059 0 50 JIAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(C(=O)OC)cc3)c3ccccc23)ccc1C 2290693 WQSKDEGPDCTPOY-UHFFFAOYSA-N 462.531 4.044 0 50 JIAA CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 2745488 NIFSVPZZEWMGAB-XMMPIXPASA-N 477.517 4.023 0 50 JIAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 2858452 RPVNDBVPFFASOZ-UHFFFAOYSA-N 485.587 4.482 0 50 JIAA Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)s1 2858548 BEVFQZUTLCXKKG-UHFFFAOYSA-N 458.634 4.448 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(C)cc2)cc1 2986511 IVMISDZAXBPWEG-UHFFFAOYSA-N 470.616 4.107 0 50 JIAA O=C(O)[C@@H](Cc1cc(I)c(O)c(I)c1)c1ccccc1 4428272 IKYIXZSIKOYSLD-NSHDSACASA-N 494.066 4.012 0 50 JIAA in-man COc1ccc(S(=O)(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)cc1 11869389 BLIVXVCXQYDKHW-UHFFFAOYSA-N 466.538 4.177 0 50 JIAA O=C(NCCc1ccncc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12129760 LNECLFNZCXINOM-UHFFFAOYSA-N 450.546 4.063 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(F)cc2)cc1 14155885 HQVTWGDDAUMSLM-UHFFFAOYSA-N 464.465 4.337 0 50 JIAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(C3Cc4ccccc4C3)CC2)N1Cc1ccccc1 14535587 NBSWNNXVAPABSQ-UHFFFAOYSA-N 494.639 4.481 0 50 JIAA O=C1NC(=O)C(CCc2ccccn2)(CCc2ccccn2)C(=O)N1c1cccc(C(F)(F)F)c1 16474197 RBMAUBPBZBDWDY-UHFFFAOYSA-N 482.462 4.330 0 50 JIAA O=C(CNC(=O)c1ccc(Br)cc1)Nc1cccc(-c2cnc3ccccc3n2)c1 16488202 GIBKNQJPANQQHZ-UHFFFAOYSA-N 461.319 4.428 0 50 JIAA CCCN1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 19228520 QGYWJOOVZUQHFU-LJQANCHMSA-N 471.070 4.239 0 50 JIAA CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 100373348 RMRJXGBAOAMLHD-CTAPUXPBSA-N 467.650 4.414 0 50 JIAA in-man CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C 248209081 CIOFOCGRLNTKHU-CADBVGFASA-N 459.384 4.050 0 50 JIAA COC(=O)C[C@@H](c1ccsc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415331 AZUSGXOILWPACX-FYSMJZIKSA-N 469.515 4.086 0 50 JIAA biogenic CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1 653863935 BJYOBCUGMDKPBM-UHFFFAOYSA-N 476.357 4.350 0 50 JIAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1143304 JTHFBTAUCDNABC-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 1158920 FUMWWNVIOCLNLZ-JOCHJYFZSA-N 468.535 4.121 0 50 JIAA COc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1170198 FVNUIFBKOHQLMF-LLVKDONJSA-N 450.866 4.161 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)Cc2ccccc2)cc1 1193423 RGBKSKRUNWNWJE-UHFFFAOYSA-N 474.966 4.187 0 50 JIAA O=S(=O)(c1ccccc1)n1cccc1-c1ccc(-c2cccn2S(=O)(=O)c2ccccc2)[nH]1 2519485 URYRDXLNPXKGSK-UHFFFAOYSA-N 477.567 4.426 0 50 JIAA Cc1ccc2occ(CN3CCC[C@H](c4ccnc(SCCN5CCCC5)n4)C3)c(=O)c2c1 12098870 MKFRCSMVYMSVBG-FQEVSTJZSA-N 464.635 4.459 0 50 JIAA Cc1ncsc1CCC(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cc3ccccc3[nH]2)C1 12155340 ILJUDPXAJSUQGN-UHFFFAOYSA-N 473.602 4.084 0 50 JIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1cccc(N3CCCC3=O)c1)O2 12182096 WBOVGCUXDCRQEA-HSZRJFAPSA-N 454.526 4.417 0 50 JIAA Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O 12372646 GMKATNVTXSAZHM-UHFFFAOYSA-N 468.513 4.346 0 50 JIAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 13326656 LITOAFLJHZNYMN-ZIAGYGMSSA-N 469.390 4.384 0 50 JIAA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13746555 IAIINBHEERLWML-UHFFFAOYSA-N 480.428 4.285 0 50 JIAA COc1ccc(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)c(OC)c1 14997321 XMLDXALPDGRXGK-UHFFFAOYSA-N 458.559 4.313 0 50 JIAA CC(C)(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NS(=O)(=O)c1ccccc1 19359968 YKWJBTSXSMBSCM-UHFFFAOYSA-N 463.647 4.151 0 50 JIAA C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19891959 MYFCGVKVRGQRNB-IBVKSMDESA-N 499.567 4.254 0 50 JIAA O=C1C(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc(Br)cc21 20168739 OLGIQQWBWFYONR-UHFFFAOYSA-N 490.401 4.343 0 50 JIAA CC(=O)Nc1cc(C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)cc2ncn(CCc3ccccn3)c12 20866958 PNPLNHUSMKZHEN-NDEPHWFRSA-N 497.599 4.218 0 50 JIAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2ccccc2Cl)CN1Cc1ccccc1 32582150 XKZSEBNELWXODP-NOZRDPDXSA-N 492.019 4.160 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)NCCc1cn3ccsc3n1)C[C@H](c1ccsc1)O2 39363055 PXJLTUKBGKQZPU-OAQYLSRUSA-N 452.605 4.060 0 50 JIAA C[C@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)Nc1ccc2c(c1)OCCCO2 856993380 DPABBAQSDYYMCQ-BXKMTCNYSA-N 487.508 4.486 0 50 JIAA C[C@@]1(c2ccc(CNC(=O)Nc3cccc(-c4ccc(F)c(F)c4)c3)cc2)NC(=O)NC1=O 1476607803 VKBHMBCZECLHEI-DEOSSOPVSA-N 450.445 4.008 0 50 JIAA O=C(O)C[C@@H]1C[C@@H](n2cc([C@H]3CC[C@H](CNC(=O)c4cc5ccoc5cc4F)CC3)nn2)CCO1 1875355394 JBKKZCQTDKVEGJ-CAMMJAKZSA-N 484.528 4.062 0 50 JIAA O=C(Nc1ccc(CC(=O)N2CCCc3ccccc32)cc1)Nc1cccc(Cn2cccnc2=O)c1 2325704784 ITPUIPWDTSAVND-UHFFFAOYSA-N 493.567 4.458 0 50 JIAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)c(COc2ccc(Br)cc2)c1 1111593 HYXOIMLSDYDOTL-FQEVSTJZSA-N 491.407 4.393 0 50 JIAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 1240545 HZQPSBITVGVBMI-UHFFFAOYSA-N 479.949 4.485 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 1446580 XFJPYLNUIDGPTJ-INIZCTEOSA-N 460.770 4.106 0 50 JIAA CCCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 2277605 ZCWMTUHGUHJIQN-SKOKVVANSA-N 450.944 4.431 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 2866985 CAIDJZQQYQZCOP-SFHVURJKSA-N 481.622 4.074 0 50 JIAA Cc1c(Cl)cccc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 2982018 XBNARVVBJHFVGU-UHFFFAOYSA-N 461.436 4.117 0 50 JIAA COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1OC 9059208 BCVRHKLWCSJGCB-JOCHJYFZSA-N 489.597 4.277 0 50 JIAA O=C(NCc1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2)c1cccc(F)c1 11782229 OQFCNPRPHPVOPH-UHFFFAOYSA-N 469.564 4.037 0 50 JIAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)N(C)CCOc2ccc(C)cc2)cc(OC)c1OC 12156568 PKQLNXMUZGVUIL-HSZRJFAPSA-N 482.621 4.160 0 50 JIAA O=C(c1cccc(N2CCNC2=O)c1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 12241328 FRSIWXSOPBJAED-UHFFFAOYSA-N 494.599 4.223 0 50 JIAA COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)Cc2c(C)nn(-c4ccccc4)c2C)C3)nc1 12456161 QLKYRCWWQAQIEO-QHCPKHFHSA-N 496.567 4.000 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN([C@@H]3CCc4ccccc4C3)CC2)N1Cc1ccccc1 14532632 RSFMJWNKUMUUKT-HHHXNRCGSA-N 480.612 4.438 0 50 JIAA COc1ccc(CN2C[C@@H](COc3cccc(F)c3)C[C@@H](C(=O)NCC(C)C)C2)cc1OC 14748860 CZGGYIQDUWSHQM-LEWJYISDSA-N 458.574 4.132 0 50 JIAA Cc1occc1C(=O)N[C@H](C)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 14991385 YVXILCKYBCLCLJ-HXUWFJFHSA-N 469.589 4.361 0 50 JIAA O=C(c1ccc(N2CCOCC2)cc1)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 14992469 XUKDKECYPHLRAA-UHFFFAOYSA-N 467.573 4.412 0 50 JIAA O=C(NCCc1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 16192690 VLYRLFIBXHDEDC-KGENOOAVSA-N 493.357 4.308 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1/C=C\c1ccccc1 19912862 JUUMWLVNGDSKAG-VAIFWUGMSA-N 485.392 4.380 0 50 JIAA Clc1cccc(Cl)c1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 169816980 PZYJASSESYSPOS-UHFFFAOYSA-N 496.025 4.371 0 50 JIAA COc1ccc(-c2cc(SC)n(-c3nc(N4CCCCC4)nc(N4CCCCC4)n3)n2)c(OC)c1 214081891 QHZQDVKYLASCAD-UHFFFAOYSA-N 495.653 4.444 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 230091190 VAXCKEORIYXHRH-AFXVXQJMSA-N 491.881 4.380 0 50 JIAA CC(C)(c1ccccc1)c1ccc(OC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239339239 LWSKFMJNUNMGLU-NVRZZMOUSA-N 455.554 4.361 0 50 JIAA CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccn1[C@H](C)Cc1ccccc1 2325776754 UQIFRLLWNHHCHA-JOCHJYFZSA-N 474.605 4.229 0 50 JIAA O=C(O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)c1 754846 WAGGEVRCGWUISP-UHFFFAOYSA-N 486.354 4.325 0 50 JIAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 949362 CYDLZQHGXODVMG-UHFFFAOYSA-N 460.515 4.205 0 50 JIAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccc(F)c2)cc1 1080816 OESVLGBKBJUCDV-RPBOFIJWSA-N 451.494 4.425 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccc(OCc2ccccc2)cc1 1110676 WASKCIJDAAXFON-UHFFFAOYSA-N 489.391 4.433 0 50 JIAA Cc1cc(I)ccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 2881669 MFYSMSDPXGUVSV-LBPRGKRZSA-N 492.766 4.046 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 8606284 XMOFGSWSGOXFPP-UHFFFAOYSA-N 466.934 4.033 0 50 JIAA CCOC(=O)C1CCN(Cc2ccc3c(NC(=O)c4ccc(C)cc4)c(C(=O)OC)sc3n2)CC1 11786566 FYOOLGVATZKWGU-UHFFFAOYSA-N 495.601 4.419 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)C2C(C)(C)C2(C)C)CC1)N(C)C(=O)Cn1cccn1 11815996 GRERVBROMNZDCM-QHCPKHFHSA-N 464.654 4.182 0 50 JIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2cccc(F)c2)CC1 12124664 YKONCUGWOBXQLZ-UHFFFAOYSA-N 450.558 4.293 0 50 JIAA COc1cccc(CNc2ncnc3sc(C(=O)NCc4ccc(C)o4)c(C)c23)c1OC 14883184 WJTHDKFOKLUDSA-UHFFFAOYSA-N 452.536 4.460 0 50 JIAA NC(=O)[C@H](Cc1ccccc1)NC1CCN(c2cccc(NC(=O)CCCc3ccccc3)c2)CC1 14884342 LRPQVYZQXWPDJY-NDEPHWFRSA-N 484.644 4.303 0 50 JIAA COc1ccc(CN2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)cc1O 14987690 RFGPVQFMKBTIRV-HHHXNRCGSA-N 498.023 4.210 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3csc4c3CC[C@@H](C)C4)n2C)nc1C 20168271 DORPIXCSRRAOMJ-LLVKDONJSA-N 491.664 4.341 0 50 JIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2)C4)c1 20455021 AFLHTSZERAKZRL-HXUWFJFHSA-N 463.578 4.496 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 137698285 CADHDHHYHAECGR-YTFSRNRJSA-N 464.905 4.408 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239309213 HHYMFRJITQERRX-HXIANDDZSA-N 463.331 4.259 0 50 JIAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 257347715 RFZCMKPXTUDQSE-SVPAVJOCSA-N 480.642 4.328 0 50 JIAA COc1cccc(-c2[nH]c(-c3cc4ccc(OC)cc4n(C)c3=O)nc2-c2oc(C)cc(=O)c2O)c1 1857526512 KAWNIKGLTLSCPI-UHFFFAOYSA-N 485.496 4.247 0 50 JIAA CC[C@@H]1CCC[C@@H]1C(=O)N1CC2(C1)CN(C(=O)[C@]13CCC[C@H]1C3(F)F)Cc1ccccc1O2 1875346339 AMMREKKSNFVUOC-OQXXJTDVSA-N 458.549 4.250 0 50 JIAA O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H](c1ccccc1)c1ccccc1Br 1133889 MJQGGIVTKVNRIO-JOCHJYFZSA-N 463.331 4.341 0 50 JIAA CCCOc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)NCc2ccccc2)cc1 2105997 JRJHEBGJEKZVSF-HZHRSRAPSA-N 458.514 4.291 0 50 JIAA biogenic COc1ccc(CCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 2648525 QPYFMZFTYQAOCE-UHFFFAOYSA-N 472.994 4.287 0 50 JIAA COc1ccccc1N(CC(=O)NCCSCc1cccc(C)c1)S(=O)(=O)c1ccccc1 2988375 OXDLCHYQAXTFRO-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1 12035815 XSLGTRKEMKKTLU-UHFFFAOYSA-N 485.009 4.337 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12164011 MKMLVUVRZZOBSC-CUNXSJBXSA-N 469.626 4.106 0 50 JIAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1CC1(N2CCOCC2)CCCCC1 12191575 MRAQNOMRRCDVCE-QFIPXVFZSA-N 467.576 4.211 0 50 JIAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)c1 12281041 CJKHNSHOIZMSIT-NRFANRHFSA-N 460.496 4.315 0 50 JIAA Cc1ccc(-c2cc(C(=O)N3CCOc4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4C3)[nH]n2)s1 13297896 IUUXMDKAUTXHIU-CALCHBBNSA-N 466.607 4.091 0 50 JIAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1 14743900 ZGBLSTKGZQUBIS-BJKOFHAPSA-N 462.565 4.407 0 50 JIAA COc1ccc([C@@]2(CC(=O)N3CCC(Sc4ccc(F)cc4)CC3)CC(=O)N(C3CC3)C2=O)cc1 14882375 DDRORZBHEJWORH-HHHXNRCGSA-N 496.604 4.167 0 50 JIAA Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)CN1C[C@@H](c2ccccc2)CC1=O 14997715 APMQFUQTTFCUHO-QFIPXVFZSA-N 488.588 4.267 0 50 JIAA CN1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)[C@@H](c2ccccc2)C1 67880043 RLKULZHOPHYQHY-OAQYLSRUSA-N 451.640 4.291 0 50 JIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 72115893 OEROHFDTTVIRCK-UHFFFAOYSA-N 468.911 4.493 0 50 JIAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc2[nH]c(-c3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)nc2c1 227182671 ZLERCZIPGDICJV-YSFYHYPLSA-N 492.535 4.141 0 50 JIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]1(C)C=C[C@H]3[C@]34C=C[C@]13c1ccccc1CC4)C2 248331376 GYADQJKRVWCFCY-SGCOTADJSA-N 455.602 4.479 0 50 JIAA COc1ccc([C@@H](CC(=O)NC[C@H](O)c2cccc(O)c2)c2ccc3cccnc3c2O)cc1 1848443163 XRUZDZAYEILNCL-RPWUZVMVSA-N 458.514 4.026 0 50 JIAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccccc4)C3)[C@@H]2CCCC(=O)N1 1857741610 CDPYFVVHDDCTMO-RMNHWBOMSA-N 467.654 4.107 0 50 JIAA CCC(C)(C)C1CCC(NC(=O)CC2(CNC(=O)OC(C)(C)C)CCS(=O)(=O)CC2)CC1 1875314948 BPAOSWJNXITRIF-UHFFFAOYSA-N 472.692 4.207 0 50 JIAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 939597 VDIAYXMVBDNUKA-KRWDZBQOSA-N 474.797 4.194 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(=O)[C@H]5CCCC[C@@H]54)c3n2)cc1 1130371 LCJABDVBZQBDIL-LPHOPBHVSA-N 454.477 4.316 0 50 JIAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1195035 BPZFBRNDAUJXSR-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCCCNC[C@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3 2895919 ZMDCUAVEWIFNMR-AWEZNQCLSA-N 494.455 4.230 0 50 JIAA CCCCNC[C@@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3 2895920 ZMDCUAVEWIFNMR-CQSZACIVSA-N 494.455 4.230 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccs2)cc1 8770245 WYECUYXSNDKZNM-NRFANRHFSA-N 465.600 4.283 0 50 JIAA O=S(=O)(NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1)c1ccccc1OC(F)(F)F 11815432 UAGUPEROCBCTRF-UHFFFAOYSA-N 486.903 4.261 0 50 JIAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)Cc1ccc3c(c1)OCO3)C2 12056902 MBRBWRFJWVDLSF-UHFFFAOYSA-N 452.894 4.103 0 50 JIAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1 12160642 QGPHBIRJZDIQFJ-XMMPIXPASA-N 462.590 4.388 0 50 JIAA Cc1ccc(C[C@@]2(CCC(=O)N(C)CCc3nc4cc(Cl)ccc4[nH]3)CCC(=O)N2)cc1 12242474 SARKGCNRWDGPIN-VWLOTQADSA-N 452.986 4.197 0 50 JIAA CCC(CC)C(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1 12246648 DOVRRSXIVFTCJJ-UHFFFAOYSA-N 486.512 4.345 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccccc3F)CC2)N1CCc1ccccc1 14741391 AQNLVHRKBSJEIR-UHFFFAOYSA-N 472.564 4.262 0 50 JIAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 14981969 YWIBSTVUAKRKLQ-QFIPXVFZSA-N 453.633 4.369 0 50 JIAA COc1ccccc1NC(=O)c1cc(CNCc2ccc3nsnc3c2)cc(NC(C)=O)c1 14996366 GBAUTKOKCAGJLH-UHFFFAOYSA-N 461.547 4.200 0 50 JIAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2cnc3ccccc3c2)CC1 20992607 MTEREFWPCKXETI-UHFFFAOYSA-N 498.602 4.484 0 50 JIAA CNC(=O)NC(=O)[C@H](Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C)c1ccccc1 241287071 LJOQEKILNBOZNO-NSISKUIASA-N 464.595 4.380 0 50 JIAA Cc1nc(-c2cccnc2)ncc1C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857707753 ZODZMWDQYPDORO-DEOSSOPVSA-N 499.615 4.086 0 50 JIAA COc1cc(C(=O)NS(=O)(=O)c2ccc(C(C)=O)cc2)cc(Cl)c1OCCC(C)C 1875254387 JXYOZPRUTKHUQE-UHFFFAOYSA-N 453.944 4.095 0 50 JIAA CC1(C)NC(=O)N(CCCNC(=O)NCc2oc3ccc(Cl)cc3c2-c2ccccc2)C1=O 1875316429 QXWJMELPKMORAZ-UHFFFAOYSA-N 468.941 4.273 0 50 JIAA C[C@H]1CN(C(=O)Cn2cc(NC(=O)c3ccccc3SCc3cccs3)cn2)C[C@H](C)O1 1875327206 OSQYVGAHSNRLOY-IRXDYDNUSA-N 470.620 4.125 0 50 JIAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2 683399 JRIROVRPNSIQFE-JOCHJYFZSA-N 466.519 4.029 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccs2)cc1 1077756 YVJXUUXSIJRLJH-HXUWFJFHSA-N 451.573 4.288 0 50 JIAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccccc1F 1137515 BUCZGTOMBMUORQ-UHFFFAOYSA-N 467.345 4.423 0 50 JIAA O=C1c2ccccc2C(=O)N1CCSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 1170427 NXZMMOVOWWENPK-QFIPXVFZSA-N 484.537 4.168 0 50 JIAA Fc1ccc(CN2CCC[C@@H](c3nnc(S)n3-c3ccn(Cc4ccccc4F)n3)C2)cc1 2803113 FXQFSJKJTUXWGU-LJQANCHMSA-N 466.561 4.459 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N(C)Cc2cccs2)c2c(c1)nc(-c1ccccc1)n2C 11789739 KZVPJPUJZGZCHY-UHFFFAOYSA-N 468.604 4.336 0 50 JIAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3ccccc3Cl)cc2c(OC)c1OC 11978841 FSTZKRDIPBJNTO-GOSISDBHSA-N 471.985 4.165 0 50 JIAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3cccc(C)c3)C2)(c2ccccc2Cl)C1=O 11997582 YTJPIEASVBGMEW-DFHRPNOPSA-N 497.035 4.478 0 50 JIAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(C(=O)Cn2nccc2C)C3)s1 12280366 MQHNJPHXDHVEPT-NRFANRHFSA-N 494.661 4.370 0 50 JIAA Cc1ccc([C@H]2Cc3c(C(=O)N(C)C[C@H]4COCCO4)c(=O)cc(C)n3-c3ccccc3S2)s1 14994776 KBKOUQAOJSZGGJ-MHECFPHRSA-N 496.654 4.393 0 50 JIAA C[C@@H](C(=O)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21)c1n[nH]c(=O)c2ccccc12 15071438 TYXDGTCHWMYQIW-AVJVSYCWSA-N 456.590 4.053 0 50 JIAA Cn1nc(C(F)(F)F)c2cc(C(=O)NCCCn3nc4c(c3C(F)(F)F)CCC4)sc21 20617069 QBHFFOIEFVREBR-UHFFFAOYSA-N 465.423 4.178 0 50 JIAA COc1cccc(CN2CCN([C@@H]3CCc4c(sc5ncn(C6CCCC6)c(=O)c45)C3)CC2)c1 23362554 OXEZYNVWCDHXES-OAQYLSRUSA-N 478.662 4.257 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)cc1 100833312 JUXVXGKFMYXHOU-UXLLHSPISA-N 492.500 4.260 0 50 JIAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101887077 WMLHRXIGEUEXOP-XMCHAPAWSA-N 484.346 4.414 0 50 JIAA COc1ccc([C@@]2(CC(=O)N3CCCC[C@@H]3c3cccnc3)CC(=O)N(CCC(C)C)C2=O)cc1 299769339 OZFUGFHBZSIHLM-UFHPHHKVSA-N 477.605 4.277 0 50 JIAA CN(C)CC1CCN(c2ccccc2NC(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1 1875338815 MUNWWXDSMDMCNC-UHFFFAOYSA-N 486.414 4.317 0 50 JIAA O=C(NC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N[C@H](CO)c1ccc(-c2ccccc2)cc1 2325879510 XZHLJVDQMVCTDI-MHECFPHRSA-N 463.965 4.393 0 50 JIAA Cn1c(=O)c2c(nc(SCc3ccccc3Cl)n2CCCc2ccccc2)n(C)c1=O 631551 USGXDYRSIXVVLH-UHFFFAOYSA-N 454.983 4.012 0 50 JIAA COc1cccc(C(=O)N(CN2C(=O)c3ccc(Br)cc3C2=O)c2ccc(F)cc2)c1 639208 FQSDAUNPPKAMGQ-UHFFFAOYSA-N 483.293 4.497 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)cc2C)cc1 655732 WIULGNBCKFJNAR-UHFFFAOYSA-N 452.532 4.175 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1OC 670222 BCFICINADLJJOX-UHFFFAOYSA-N 472.538 4.294 0 50 JIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCSCC4)c(Cl)c3N2)cc1OC 867122 MWAZCAQGTUFNDI-WFASDCNBSA-N 490.935 4.403 0 50 JIAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1Cl 1158182 NGPDIOMQVKPIKX-UHFFFAOYSA-N 487.803 4.151 0 50 JIAA Cc1nn(C)c(C)c1CN(C)C(=O)[C@H](C)n1nc(C(F)(F)F)c(Br)c1C1CC1 2775141 MULRHDCSCQWTHB-NSHDSACASA-N 462.314 4.112 0 50 JIAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cc2c(cc1Cl)OCO2 8439301 NJROCUHSISMBSI-AQHIEDMUSA-N 492.940 4.427 0 50 JIAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)[C@H](C)Oc2ccc(Cl)cc2C)c(C)o1 12098751 XCITXGZQGVTELX-INIZCTEOSA-N 491.997 4.457 0 50 JIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCc3cccc(F)c3)CC2)cc1 12165619 UIYHJMCMCKZCBP-UHFFFAOYSA-N 475.608 4.494 0 50 JIAA Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 16425083 FXIIUSOKVSENLQ-UHFFFAOYSA-N 467.323 4.154 0 50 JIAA c1ccc2c(-c3cnn4cc(-c5ccc(OCCN6CCOCC6)cc5)cnc34)ccnc2c1 62260294 DXLXRNZCYAYUED-UHFFFAOYSA-N 451.530 4.323 0 50 JIAA in-vitro COc1cc(OC)cc([C@@H]2CC(c3ccccc3OC)=NN2S(=O)(=O)c2ccccc2)c1 225499129 OFTYGZLGASGVAD-QHCPKHFHSA-N 452.532 4.252 0 50 JIAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 239377948 OEWMXYGELZCKAY-SBHAEUEKSA-N 457.921 4.443 0 50 JIAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccccc2OC)sc(C)c1C 245242300 YYEOWAPNRSYDNJ-GVCORALISA-N 486.634 4.467 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 247919285 NUPSAUAXFWWNEM-XDZXDJIYSA-N 494.547 4.098 0 50 JIAA COC(=O)C[C@H](c1cc2cc3c(cc2nc1O)OCO3)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623809 MWHUCTSXWJRCNZ-QGZVFWFLSA-N 487.464 4.006 0 50 JIAA biogenic NC(=O)c1ccccc1Oc1ccc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)cn1 1875254650 VRZOXNZEGHIGKX-UHFFFAOYSA-N 475.455 4.178 0 50 JIAA CSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Br)cc1-2 795572 KLOJPWHOQIELRP-LJQANCHMSA-N 487.335 4.196 0 50 JIAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1164037 XYRSMRBXNDFFAY-UHFFFAOYSA-N 497.798 4.203 0 50 JIAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1 1173053 ZVBGMOWSOGYZAF-UHFFFAOYSA-N 482.363 4.318 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C(=O)Nc2ccccc2)c1C 2881114 HFDGJUGYWWHWQV-UHFFFAOYSA-N 456.549 4.006 0 50 JIAA COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)c1OC 4201210 GZEHAJGYPDPKJE-SFHVURJKSA-N 475.339 4.399 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCC1 8828719 OVUTUPKZDJIGRW-UHFFFAOYSA-N 498.004 4.410 0 50 JIAA CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3C)c3ccccc23)ccc1C 8920116 SIGLGMAOFFQJEN-UHFFFAOYSA-N 490.585 4.499 0 50 JIAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)Cc2csc(C)n2)C3)cc1 11813651 QOOYURLLRVTKAZ-LJQANCHMSA-N 456.951 4.221 0 50 JIAA Cc1cc(C)n(-c2cccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4ccsc4)C3)c2)n1 11880709 JTZBHCOHRGLPIL-UHFFFAOYSA-N 485.613 4.383 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CSc2ccncc2)O3)n1 11981642 HGXARRZWEHRMTQ-OAHLLOKOSA-N 458.996 4.126 0 50 JIAA Cc1ccc(OCCN(C)C(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)cc1 12244741 KGWXERALTCJGSW-UHFFFAOYSA-N 465.594 4.095 0 50 JIAA CC(C)NC(=O)c1cc(CNCc2ccc(-c3ccccc3)cc2)cc(NS(C)(=O)=O)c1 12470475 YWFGTQWWPJONKC-UHFFFAOYSA-N 451.592 4.153 0 50 JIAA Cc1ccc(CNc2cc(C(=O)N(C)[C@H](C)c3ccccn3)cc(S(=O)(=O)N(C)C)c2)cc1C 14533250 FSACQTJWLKBVKK-HXUWFJFHSA-N 480.634 4.394 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCSCC3)cnc2n1Cc1ccccc1 14745098 OXLUVLGDOZFTLI-NRFANRHFSA-N 494.617 4.296 0 50 JIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccco3)cc12 14750541 WOKGKISGLAXKSJ-MAUKXSAKSA-N 454.527 4.192 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)/C=C/c1cccs1)CC2 14989371 CITUIJJTXKOPIY-FOPYESIOSA-N 473.598 4.216 0 50 JIAA CCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)CC1 14998078 HOYPQKYSOPTSKI-UHFFFAOYSA-N 468.573 4.257 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2cccc(F)c2)C4)c1 20994890 ROUVCWUPHINPCC-HXUWFJFHSA-N 463.578 4.344 0 50 JIAA Cc1ccc2c(CC(=O)NCCN3Cc4ccccc4O[C@H](c4ccsc4)C3)cc(=O)oc2c1 20997608 QDBLRZUWHYXRDQ-VWLOTQADSA-N 474.582 4.458 0 50 JIAA CN(Cc1ccsc1)Cc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)[nH]1 55042355 ZGWXLDRDPSOJLR-UHFFFAOYSA-N 450.589 4.122 0 50 JIAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)c1ccccc1)C[C@H]32 1875239847 GTSAZLZPEJGLBQ-LXFBAYGMSA-N 454.526 4.160 0 50 JIAA N[C@@H](Cc1cccc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)c3ccccn23)c1)C(=O)O 1875305715 ZEYLTDOBFBUSAE-SFHVURJKSA-N 468.435 4.227 0 50 JIAA C[C@H]1CCC[C@H](CCOC(=O)c2ccc(NS(=O)(=O)c3ccc4nc(O)[nH]c4c3)cc2)C1 1875335668 BOGOBYVAEHQFDM-JKSUJKDBSA-N 457.552 4.443 0 50 JIAA CCC1(NC(=O)c2ccnc(F)c2Cl)CCN(C(=O)c2ncc(F)c3ccccc23)CC1 1875383347 QBJBDHWQUPXQKE-UHFFFAOYSA-N 458.896 4.376 0 50 JIAA O=C([C@H](Sc1ccccc1F)c1ccccc1)N1CCC(c2n[nH]c3c2CNCC3)CC1 2325829985 XIBVFDUXKHWJRS-XMMPIXPASA-N 450.583 4.434 0 50 JIAA COc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 883043 DOSNRXWWCWDIDP-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c1 1170424 SWTSRCBNMPGBPA-QGZVFWFLSA-N 476.813 4.425 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cc(C)cc(C)c2)cc1OC 1191449 XUKUXHHGIDIQPS-UHFFFAOYSA-N 482.602 4.141 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nc3ccc(C)cc3s2)cc1 1196516 BCWLRVJHWNOCJZ-NRFANRHFSA-N 465.600 4.441 0 50 JIAA O=C1[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Br 1221191 ZFAGYUFCLGUEKF-CCQQUTMYSA-N 474.310 4.085 0 50 JIAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1)c1ccco1 1411743 HONUSLQBAQGMGA-UHFFFAOYSA-N 491.310 4.263 0 50 JIAA CC(=O)N1c2ccccc2[C@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)C[C@@H]1C 1458579 PVGRJOUXXQJOCY-AVRWGWEMSA-N 467.525 4.202 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 2989616 NVMCPNCFPDNMPF-UHFFFAOYSA-N 491.462 4.208 0 50 JIAA CC(=O)Nc1nonc1N1C(=N)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 8662682 XUPWKOUSMQKZME-LANNQIRMSA-N 463.397 4.362 0 50 JIAA Cc1ccc(CN(C)C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)cc1 12051744 KBWRFJIOFHGNKW-DEOSSOPVSA-N 458.480 4.222 0 50 JIAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 239321960 IYXYYOXLKGNVGP-ZAWLATJESA-N 457.548 4.316 0 50 JIAA Cc1oc(-c2ccc(Cl)cc2)nc1Cn1ccn2nc(-c3cccc(F)c3)c(CO)c2c1=O 263616540 JIPUFBAJAHGSAT-UHFFFAOYSA-N 464.884 4.460 0 50 JIAA Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)CCc1ccncc1 299787676 YSSJUGIVIBIZAO-UHFFFAOYSA-N 490.585 4.236 0 50 JIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1 824692084 GLZQJGMOCJKMSM-UHFFFAOYSA-N 472.497 4.458 0 50 JIAA biogenic CC(F)(F)c1ccc(Cn2cc(CCCCCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1 1875325499 ZRPIQBBCWXYUHL-UHFFFAOYSA-N 489.567 4.087 0 50 JIAA CCOc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OCC 784723 YZBXUIZFPAJULB-DEOSSOPVSA-N 486.568 4.050 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCCO5)c3n2)cc1 1003015 ZDWVAPUZINTBLO-UHFFFAOYSA-N 452.417 4.366 0 50 JIAA COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1Br 1166050 WJNYYOQNFKDOQY-NVMNQCDNSA-N 462.321 4.386 0 50 JIAA O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)c(Cl)cc1Cl 1424439 VNSSXSZZSDXBEP-CYBMUJFWSA-N 463.770 4.356 0 50 JIAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 9425445 CLJMMKRUUYJIFW-UHFFFAOYSA-N 485.565 4.085 0 50 JIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N(C)CCc3ccccn3)c21 11784841 VDACTNRKKIYAAC-UHFFFAOYSA-N 471.561 4.400 0 50 JIAA OC[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2 11881811 WEJNKRFBAPXTHA-DEOSSOPVSA-N 467.013 4.267 0 50 JIAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)C1=O 11964302 OLCVOCFBPHWZFV-PPHZAIPVSA-N 485.600 4.112 0 50 JIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3ccccc3C(F)(F)F)CC2)O1)c1ccccc1F 12167066 BGQJRYVCORGPQM-INIZCTEOSA-N 464.459 4.428 0 50 JIAA COCc1c(C(=O)N(C)Cc2nc3ccccc3s2)cnn1-c1nccc(-c2cccs2)n1 12281024 BPOHWFQEVXPLLQ-UHFFFAOYSA-N 476.587 4.419 0 50 JIAA CC[C@H]1CN(CCC(=O)NCc2csc(Cc3ccccc3)n2)Cc2cc(OC)ccc2O1 12328654 SBLGBVZTDISGFH-QFIPXVFZSA-N 465.619 4.422 0 50 JIAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCOCC1)C2 14534402 WYNRBSMOCDXPFQ-QHCPKHFHSA-N 464.654 4.115 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(C/C=C/c3ccco3)CC2)N1CCc1ccccc1 14733520 DWCCHOSYYUUCCV-BJMVGYQFSA-N 470.573 4.230 0 50 JIAA COc1ccc(CCNC(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)cc1OC 14884337 DMCBLDMNLCSVST-NDEPHWFRSA-N 460.574 4.187 0 50 JIAA CN(Cc1cccc(OCCNC(=O)[C@H]2Cc3ccccc3O2)c1)Cc1cccc2cccnc12 14988709 JRMSQAXAVWWWOB-HHHXNRCGSA-N 467.569 4.366 0 50 JIAA O=C(CSc1ncccn1)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 14995065 FRNKXHCNHZMFLZ-GOSISDBHSA-N 461.465 4.254 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239402606 QVKFTWBBLOQXEA-XYDMOHMCSA-N 460.961 4.251 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 253501816 WENNXORDXYGDTP-MZWMNYBPSA-N 490.725 4.437 0 50 JIAA COc1cc2c(cc1OC)CN(C(=O)C[C@@H](c1cccc3ccccc13)n1cccc1)[C@H](C(N)=O)C2 263585844 NEQDRRWRDDBTKO-DQEYMECFSA-N 483.568 4.077 0 50 JIAA biogenic CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288324 XCEGFIBDTBVFOT-CJFMBICVSA-N 493.571 4.059 0 50 JIAA Cc1c(NC(=O)N[C@@H](CF)c2cccc(Br)c2)nnn1Cc1ccccc1F 1875336892 OUCDCXTVPLCVIG-KRWDZBQOSA-N 450.287 4.369 0 50 JIAA Cc1nc(-c2ccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)cc2)no1 2325870965 WXZXDAVGDHLAQL-UHFFFAOYSA-N 485.703 4.109 0 50 JIAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c(Br)c1 676569 OBMLWMUGJXIKLJ-UHFFFAOYSA-N 469.401 4.060 0 50 JIAA COc1ccc(N2C(=O)C[C@H](Sc3nnc(-c4ccccc4)n3-c3ccccc3)C2=O)cc1 1181821 DUPUUSVBLSKZSK-NRFANRHFSA-N 456.527 4.367 0 50 JIAA O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccccc1F 1185364 KNMWLLOMKWBHHP-UHFFFAOYSA-N 458.898 4.292 0 50 JIAA CCCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CC[C@@H](C)C2 2109074 GDFOKIKRQITVAW-SNVBAGLBSA-N 469.032 4.262 0 50 JIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)c(Cl)c3n2)cc1 2755805 CFEGBTRWZQSXOQ-OAHLLOKOSA-N 463.891 4.297 0 50 JIAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1OC 3012458 NFSZSZUSFRMLAC-VQIMIIECSA-N 452.477 4.433 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1 8682828 JKUBZRSZNJTAAA-QFIPXVFZSA-N 479.558 4.174 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 9720736 WJNPICFHOODVLV-UHFFFAOYSA-N 489.391 4.287 0 50 JIAA COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3csc(Cc4ccccc4)n3)c(C)o2)c1 12283365 RCIWSIVDZLXIHH-UHFFFAOYSA-N 476.558 4.212 0 50 JIAA COc1cccc(CCN[C@H]2CCc3c(sc4ncn(CCc5ccccc5OC)c(=O)c34)C2)c1 14888123 XJFKTISZLHCKKV-NRFANRHFSA-N 489.641 4.408 0 50 JIAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N(C)Cc3nonc3C)cc2)cc1 15002079 KJEXBGGAGIIUFO-HSZRJFAPSA-N 458.562 4.254 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(C)n2)CC3)c1 23340436 UCEQJTKYUAECDX-DEOSSOPVSA-N 460.626 4.174 0 50 JIAA COc1ccccc1[C@@H]1CN(CC(=O)N(C)C[C@H]2CCN(CC(C)C)C2)Cc2ccccc2O1 39354682 KTMOLJJWWDOPEM-AMGIVPHBSA-N 465.638 4.067 0 50 JIAA CCc1c(I)c2cc(Br)cnc2n1S(=O)(=O)c1ccccc1 66054271 OTLOXZILQPFIIT-UHFFFAOYSA-N 491.148 4.203 0 50 JIAA in-vitro COc1ccc(-c2noc(CC3CCN(C(=O)Cc4ccc(OC)c(Cl)c4)CC3)n2)cc1 169754665 MUVHXYZQYMBWGW-UHFFFAOYSA-N 455.942 4.431 0 50 JIAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Nc1ccc(Oc2ccc(Br)cc2)cc1 239415194 TZGISSIFXJMUTL-AEZRXPCCSA-N 493.357 4.233 0 50 JIAA COc1cccc2c1CCc1c(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)n[nH]c1-2 1775972317 XFTCZJUCCLLRNN-UAPYVXQJSA-N 470.573 4.129 0 50 JIAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)c2cc3ccccc3s2)CC1)c1ccccc1 1875315290 ODXUNWVSMDKOIL-DEOSSOPVSA-N 497.620 4.227 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1OC 2868946 ULHWVHZQUDAXRH-UHFFFAOYSA-N 482.602 4.402 0 50 JIAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccccc2-c2ccco2)CC3)c1 11814038 UBWHDZQOMBWJPM-IBGZPJMESA-N 471.561 4.096 0 50 JIAA O=C(c1ccc(N2CCC(NCc3cnc4ccccn34)CC2)cc1)N1CCc2ccccc2C1 11911923 MKNQZZXLNYDKTP-UHFFFAOYSA-N 465.601 4.291 0 50 JIAA O=C1NC(=O)[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3cccc4ccccc34)CC2)N1 11964191 HVGYLMKIIYAHJK-AREMUKBSSA-N 461.949 4.166 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11972870 PHPCLSUEACYHSA-ZBLYBZFDSA-N 488.632 4.154 0 50 JIAA CCOC(=O)C1CCN(Cc2ccc3c(NC(=O)c4cccc(C)c4)c(C(=O)OC)sc3n2)CC1 12190582 ZKGZCGGUUXTJRK-UHFFFAOYSA-N 495.601 4.419 0 50 JIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCN(C2Cc3ccccc3C2)CC1 12217866 PEWNWPPEOSPTFQ-MUUNZHRXSA-N 487.669 4.386 0 50 JIAA Cn1ncc(I)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 13958253 PGLAWZQAGMTHJT-UHFFFAOYSA-N 468.364 4.201 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCC(C)(C)C)cc12 14538648 RJMNRJCFMOZXQE-UHFFFAOYSA-N 466.582 4.499 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1ccc(Cl)cc1 64024315 BCOYGVKSGHTHLY-DVECYGJZSA-N 463.965 4.312 0 50 JIAA Cc1cc(Br)ccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O 101930014 HLOGVJRVWAHNFV-BSAGEDEESA-N 467.363 4.121 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCc1nc(-c3ccccc3)cs1)C2 299778519 GVWYCRHIWXVIDF-ZBFHGGJFSA-N 482.631 4.355 0 50 JIAA O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(OCc2cccc(C(F)(F)F)c2)cc1 728035716 JOGOBJVRKDDPLG-UHFFFAOYSA-N 490.459 4.068 0 50 JIAA CN(C1CCCCC1)S(=O)(=O)c1ccc(SC[C@H](O)COCc2ccccc2Cl)nc1 1875255457 YIMKOXDHAJLJLJ-LJQANCHMSA-N 485.071 4.358 0 50 JIAA Cc1cccc(N2CCN(c3cc(C(=O)NCC4(C)CC5(CCC5)C4)c(Cl)cn3)CC2)n1 1875360482 AZONGAKMDXXTIM-UHFFFAOYSA-N 454.018 4.465 0 50 JIAA Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 1080289 NXMBDZNOCKTDCN-UHFFFAOYSA-N 468.406 4.314 0 50 JIAA biogenic,in-vitro Cc1c(NC(=S)NC(=O)c2cc(I)ccc2Cl)cccc1C(=O)O 1159378 SPNXJMAGAAUDMU-UHFFFAOYSA-N 474.707 4.078 0 50 JIAA Cc1cnn(CCc2nnc(S)n2-c2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)c1 2731405 UTDIIOSJYGSEOM-UHFFFAOYSA-N 462.410 4.472 0 50 JIAA CCOc1ccc(N(CCCCO)C(=S)NC(=O)c2ccc(C)c(Br)c2)cc1 2888506 SQRWTMYJPJKDHW-UHFFFAOYSA-N 465.413 4.450 0 50 JIAA CCOc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2984086 GGMIHOUOEYGEFK-UHFFFAOYSA-N 484.643 4.498 0 50 JIAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(C(C)C)cc3)C2)nn1 11783374 BRHYKIZXQFIJBC-QPPBQGQZSA-N 493.633 4.364 0 50 JIAA COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)cc1OC 12003985 IQJVMGPKJJYBOG-UHFFFAOYSA-N 485.544 4.163 0 50 JIAA COc1cccc(CCNc2ncnc3sc(C(=O)N(C)Cc4cc(C)no4)c(C)c23)c1 12338113 PQEWSQNMOSVXCR-UHFFFAOYSA-N 451.552 4.232 0 50 JIAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3ccccc3)CN(CCc3ccccc3)C2)cn1 14733727 PFUGCRWGDPOIOF-RRPNLBNLSA-N 457.618 4.309 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)CC1 16448340 DSNCPDADWOLFNY-UHFFFAOYSA-N 490.840 4.070 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 230007219 CASZFFVHSFVPFL-MUROEJFXSA-N 497.982 4.393 0 50 JIAA O=C(N(CCO)Cc1ccccc1Br)C1(c2ccc(Cl)cc2)CCOCC1 1875346919 OSVIWOZXSYIMDC-UHFFFAOYSA-N 452.776 4.172 0 50 JIAA COc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(F)cc3)C2=O)c1 1442394 SBSWGVAUCVTHLK-QFIPXVFZSA-N 465.456 4.340 0 50 JIAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc3c(c2)OCO3)cc1 2485371 LDWPLYUHCYRMSJ-CLJLJLNGSA-N 477.513 4.015 0 50 JIAA CCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc(OCC)c1OCC 4089902 LQFCUKGHCZUGQB-UHFFFAOYSA-N 459.568 4.358 0 50 JIAA CN1CCN(c2nc(-c3ccsc3)ccc2C(=O)NCC2(N3CCCCC3)CCCCC2)CC1 11788289 LSMPQOQAZOUPSO-UHFFFAOYSA-N 481.710 4.481 0 50 JIAA Cc1cc(C)n(CC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)n1 12150152 YOSVTWYHGBVCEV-QHCPKHFHSA-N 461.562 4.064 0 50 JIAA Cc1ccc2nc(C)cc(C(=O)NC[C@H]3CCC4(CCN(C(=O)Cc5ccccc5)CC4)O3)c2c1 12158678 FJRRYDSLZIHDJL-HSZRJFAPSA-N 471.601 4.364 0 50 JIAA Cc1c(CNC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cnn1C 12468364 FYPSNNHDWCJWJD-SJORKVTESA-N 497.319 4.278 0 50 JIAA O=C([C@H]1Cc2ccccc2O1)N1CCc2c(cc(-c3cccc4cnccc34)c(=O)n2CC2CC2)C1 14542145 XLLKITZAIOOXTQ-MUUNZHRXSA-N 477.564 4.362 0 50 JIAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccccc1-c1ccco1)CC2 14744240 FITGPKVXZUARKA-UHFFFAOYSA-N 487.600 4.435 0 50 JIAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H](NC1CCN(Cc3ccccc3)CC1)CC2 14754616 JFVPHFVPRMMJHV-RUZDIDTESA-N 477.697 4.277 0 50 JIAA Cc1nc(C)c(CC(=O)NCc2nc(-c3ccccc3NC(=O)c3ccccn3)oc2C)s1 15070474 ZWUIWEBIMHOROU-UHFFFAOYSA-N 461.547 4.230 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc1 15320281 NCOMBNUUPDWFMG-NRFANRHFSA-N 465.531 4.132 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 16194204 FTHMIDYHTOWEQW-UHFFFAOYSA-N 496.629 4.346 0 50 JIAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc(Cl)c1 20033467 FBDAXCHEMRDGIK-UHFFFAOYSA-N 468.897 4.222 0 50 JIAA CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC 95644668 FIXJQRIEAIDXEN-KLWHAKNWSA-N 453.645 4.400 0 50 JIAA in-vitro O=C(NC1CCCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758564 YKCOBHMKLYZYPN-DEOSSOPVSA-N 482.600 4.375 0 50 JIAA Cc1cc(Br)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1Br 225484406 HVXFQUPCNNRCLP-UHFFFAOYSA-N 468.255 4.108 0 50 JIAA COc1ccc(CCN2C(=O)[C@@H]3ON(c4ccccc4)[C@H](C4CCCCC4)[C@H]3C2=O)cc1OC 238924120 RCMACQQNRTZIDC-UBFVSLLYSA-N 464.562 4.001 0 50 JIAA Cc1cc(-c2noc([C@H](C)NC(=O)NCc3cccc(C(=O)NCc4ccco4)c3)n2)ccc1F 1875321231 ZEGDHIIRWWUNCT-INIZCTEOSA-N 477.496 4.268 0 50 JIAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 656220 XEOSISYOKMXXOT-JMQWPVDRSA-N 456.454 4.448 0 50 JIAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 881246 GSUDWDBBSNYCPS-UHFFFAOYSA-N 450.866 4.081 0 50 JIAA COc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(I)c1O 1168886 KKEDKDJHBWBKDM-MRXNPFEDSA-N 494.314 4.082 0 50 JIAA COc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nc3ccccc3c2=O)cc1 1297247 DBSPMCRRJQPXAM-UHFFFAOYSA-N 462.527 4.387 0 50 JIAA CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1 1802822 WMZSRLKAOKEYIJ-UHFFFAOYSA-N 486.648 4.419 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCCC[C@H]2c2cccnc2)CC(=O)N(C2CCCC2)C1=O 11791023 YCQCXTPNZQKIOD-RBJSKKJNSA-N 459.590 4.473 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC([C@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1 11791253 AEPHPUHVRYUFHJ-URLMMPGGSA-N 471.601 4.179 0 50 JIAA Cc1ccc2c(C)nc(N3CCC(C(=O)NCC4(c5ccccc5)CCOCC4)CC3)nc2c1 11880613 LRHQIEGBHJOESX-UHFFFAOYSA-N 458.606 4.328 0 50 JIAA C[C@@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(Cc2ccsc2)C1=O 12155909 QOLBQEASAZAOBM-NRFANRHFSA-N 451.514 4.490 0 50 JIAA Cn1c(CNC(=O)Cc2csc(-c3ccccc3)n2)nnc1SCc1ccc(F)cc1 12190574 INIDPHFOGOFXSW-UHFFFAOYSA-N 453.568 4.229 0 50 JIAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OC)c(OC)c2Cl)CC1 12206325 BSMOYWRWAYSURY-JOCHJYFZSA-N 493.019 4.424 0 50 JIAA CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3Cl)CC2)c1 12242738 PHAXPIAWKBDOMG-UHFFFAOYSA-N 499.055 4.136 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1 12245013 LUGWXLXPICQDRS-JYSHFMIGSA-N 474.580 4.195 0 50 JIAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 13153502 MUBJWOLUGFWXNV-NLZIUFDSSA-N 469.566 4.084 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NC[C@]3(c4ccccc4)CC3(C)C)CCC(=O)N2)c(F)c1 14884141 PECPQJATQLIDJV-SXOMAYOGSA-N 452.570 4.290 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)c2cccnc2)c1 14887727 CMCSICSVFNCVRN-AREMUKBSSA-N 475.564 4.465 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC(Sc3ccc(F)cc3)CC2)(Cc2ccc3c(c2)OCO3)N1 14998615 YTFPJMONDZADET-SANMLTNESA-N 484.593 4.309 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 15919419 WNSXMJRGNSCRLR-UHFFFAOYSA-N 488.631 4.232 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCCOc2ccc(Cl)cc2C)c1 16156607 DBJJAPIRQQJJJQ-UHFFFAOYSA-N 469.003 4.485 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C 16732361 DEBCOWBNUOJNMI-DEOSSOPVSA-N 460.534 4.436 0 50 JIAA CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1 221427278 SBIFZNWYUGRUDF-WPFOTENUSA-N 466.695 4.383 0 50 JIAA Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6[C@H](c6ccccc6O)[C@H]45)[C@H]3C2=O)cc1 245266885 KNMXIGAYTQZILS-UZTPJHTISA-N 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450.995 4.244 0 50 JIAA COc1ccccc1N(CC(=O)NCCSCc1ccc(C)cc1)S(=O)(=O)c1ccccc1 15823226 GIFWPRXWUFMOIC-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA O=C(CCc1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 16382286 UZWFJYMIVVROFJ-UHFFFAOYSA-N 458.631 4.455 0 50 JIAA Cc1nn(C)c(C)c1Cn1nc(C)c(NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)c1C 20606048 OWQIREJBHXTPDC-UHFFFAOYSA-N 467.961 4.037 0 50 JIAA COc1ccccc1CC(=O)N1CC[C@H]2[C@@H](CCCN2C(=O)COc2ccc(Cl)cc2C)C1 43641677 VPQOKBCRIGNWFL-UNMCSNQZSA-N 470.997 4.118 0 50 JIAA COc1cc(Cl)c(CN2CCOc3ccc(CN4CCCC[C@H]4CO)cc3C2)cc1OC 104328111 RYNRQPNECUOBDH-NRFANRHFSA-N 461.002 4.099 0 50 JIAA O=C(Nc1ccc(F)c(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169775292 ABWNIBRIAKPKDK-QFIPXVFZSA-N 484.478 4.063 0 50 JIAA CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2[C@@H]1C(=O)O 214634835 AWLZYTGVZXISJD-POCHDABASA-N 478.545 4.187 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239377545 OBWHRPCXZKPMIH-HQZQWKOLSA-N 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493.313 4.275 0 50 JIAA CCOc1ccc(CCNC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OCC 719193 ABQMJFCTHMQGFZ-UHFFFAOYSA-N 460.324 4.325 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)c1 1121811 DPJZWERDYKBNAI-UHFFFAOYSA-N 482.558 4.049 0 50 JIAA Cc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4F)CC3)c3c4ccccc4n(C)c3c2=O)cc1 8595728 SKANEYNXUDNMRG-UHFFFAOYSA-N 495.558 4.287 0 50 JIAA CN(CCc1ccccc1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 11974766 QLOHWIVEQIVRCG-AREMUKBSSA-N 452.982 4.371 0 50 JIAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@@H]1CCOC(C)(C)C1 12150819 NATZHKVRPFWGDI-LJQANCHMSA-N 453.608 4.478 0 50 JIAA COc1cccc(N2CCN(C(=O)c3c(C4CC4)n(Cc4cccs4)c(C)cc3=O)CC2)c1 12245113 WSQGNGVBJKFDEV-UHFFFAOYSA-N 463.603 4.115 0 50 JIAA Cc1cc(I)ccc1NC(=O)[C@H](C)[C@H]1Sc2ccccc2NC1=O 16425235 NAYJBUDCYRVLIF-BDJLRTHQSA-N 452.317 4.287 0 50 JIAA O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 19787472 DLKDEVGMTIGIDF-UHFFFAOYSA-N 457.290 4.191 0 50 JIAA O=C(c1ccn(COc2cccc(Cl)c2)n1)N1CCN(Cc2c(F)cccc2Cl)CC1 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CC(C)Cn1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCC3(C=Cc4ccccc43)CC2)c1 11868213 PDYQVHSSRHZROH-UHFFFAOYSA-N 485.584 4.228 0 50 JIAA CC[C@@]1(C2CCN(C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12038092 PUKQSOCHCMSJOJ-PHDXVXGNSA-N 489.616 4.343 0 50 JIAA O=C(c1cnn2cccnc12)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12217600 DKHGQUTWDWBWJW-OAQYLSRUSA-N 462.575 4.234 0 50 JIAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N[C@@H](C)c3ccccc3)c21 14884973 NPVSKBKUOUHNNU-KRWDZBQOSA-N 457.534 4.194 0 50 JIAA CC(=O)N1CCC(N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)CC1 14956345 MULRRLNDFNIEMZ-UHFFFAOYSA-N 477.649 4.073 0 50 JIAA C[C@H](Cc1cncs1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 14976368 BKGNKHVYYSOXES-HXUWFJFHSA-N 480.653 4.373 0 50 JIAA O=C(C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 16672070 IVXGHEXBDSVKDD-OKILXGFUSA-N 455.363 4.012 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2ccccc2F)C1 20136305 QCCWPLXIPLPLCW-IBGZPJMESA-N 481.568 4.460 0 50 JIAA CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1OC)C3 20412576 UFHFDBJTWMTSAZ-UHFFFAOYSA-N 465.546 4.309 0 50 JIAA Cc1ccc2c(CC(=O)NCCN3Cc4ccccc4O[C@@H](c4ccsc4)C3)cc(=O)oc2c1 20997610 QDBLRZUWHYXRDQ-RUZDIDTESA-N 474.582 4.458 0 50 JIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)C1(N3CCOCC3)CCCCC1)O2 23144668 VGCRYBNXZVVBHQ-HSZRJFAPSA-N 462.590 4.011 0 50 JIAA COc1ccc(Cl)cc1CN1CCN(c2ncnc3c2cnn3Cc2ccc(C)cc2)CC1 54360511 LDTRTTUWCVCWPU-UHFFFAOYSA-N 462.985 4.167 0 50 JIAA CCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)ccc1OC(F)F 109910102 STONNFXWZMQPOQ-RPAADVPWSA-N 458.505 4.050 0 50 JIAA CC(C)CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216048898 ZSYKLRRYERDEJG-RUBFCSMDSA-N 455.980 4.411 0 50 JIAA COc1ccc(CCNC(=O)CN2C(=O)c3cc4ccccc4cc3Oc3ncccc32)cc1 253411241 OJTNYKKBLLPBLP-UHFFFAOYSA-N 453.498 4.355 0 50 JIAA NC(=O)c1ccc(COC(=O)c2sccc2NC(=O)Cc2ccc(Br)cc2)cc1 919183609 UYIFNZZKGWQUKZ-UHFFFAOYSA-N 473.348 4.148 0 50 JIAA CC(C)(C)OC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 958741683 DCFHNPVQWONTBO-QFIPXVFZSA-N 466.534 4.332 0 50 JIAA C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(C)c1 1875387274 ZBJBMYXSRFZFQV-DEOSSOPVSA-N 464.541 4.434 0 50 JIAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1C 1140551 GXCSQHMIHUJJMP-UHFFFAOYSA-N 466.559 4.293 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3n2)cc1OC 1212313 DIDLIXOQHCWASJ-UHFFFAOYSA-N 454.836 4.322 0 50 JIAA COc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1 1294109 VDBQLVYAXHLXIE-UHFFFAOYSA-N 460.559 4.191 0 50 JIAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccn1 2438708 HQASCKZNEOBFKO-UHFFFAOYSA-N 454.300 4.132 0 50 JIAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(CNC(=O)c4ccccc4C)n3C)n2)cc1 2837164 WDBIDCXLNVAJHM-UHFFFAOYSA-N 492.630 4.216 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc(OCc2ccccc2)cc1 2871825 ZQHUVGIYTZCIBV-UHFFFAOYSA-N 489.391 4.433 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1)C12CC3CC(CC(C3)C1)C2 3878501 GYEHRICDHYLHME-KSKOPSKJSA-N 487.647 4.290 0 50 JIAA COc1ccccc1CNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1 8591756 CIWJVXAGHRBRBA-UHFFFAOYSA-N 482.009 4.402 0 50 JIAA COc1ccc(OC)c(CCNc2nc3cc(OC)c(OC)cc3c3nc(-c4cccnc4)nn23)c1 8604732 ZLUJQWKKFUJWJD-UHFFFAOYSA-N 486.532 4.029 0 50 JIAA CCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(OC)cc2nc1N1CCOCC1 11909766 MCXLMKKLVFYPOD-UHFFFAOYSA-N 451.542 4.200 0 50 JIAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 12151214 XGFJWVVJYSTIBK-DEOSSOPVSA-N 478.568 4.175 0 50 JIAA C[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 12384001 XYXNFXXBAVJJRL-CQSZACIVSA-N 496.593 4.300 0 50 JIAA COc1ccccc1CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 14543683 SNBTXDCJGWJJML-UHFFFAOYSA-N 484.600 4.132 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccccc1S[C@@H](c1ccc(F)cc1F)C2 14963366 IMTFDWAMKGTGRU-HSZRJFAPSA-N 468.525 4.286 0 50 JIAA Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)Nc1cccc(C)c1C 16362133 ZKMVUPOJGNPBDX-UHFFFAOYSA-N 477.630 4.371 0 50 JIAA COc1ccc(-c2nc(CN3CCN(Cc4cc(=O)oc5cc(C)ccc45)CC3)c(C)o2)cc1OC 22752839 LNZNVIZOYGIGPF-UHFFFAOYSA-N 489.572 4.400 0 50 JIAA biogenic,in-vitro O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccnc(N3CCCC3)n2)CC1 72446882 JQDHAHJBYYONKP-UHFFFAOYSA-N 454.884 4.103 0 50 JIAA COc1ccc(NC(=O)N(Cc2ccc(F)cc2)[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 100166922 PMQAJGDVDBQAMZ-QFIPXVFZSA-N 465.456 4.340 0 50 JIAA O=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2 239164835 MZUNZSJTBGUKTH-ANARSLNQSA-N 451.522 4.301 0 50 JIAA Cn1c(CNC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2cccc(Cl)c2)nc2ccccc21 248048880 QKODVOAEZHKRNT-CNDZOEFASA-N 450.970 4.316 0 50 JIAA COc1ccc([C@H](C)N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 252346830 HTWWWPYOFJLLQZ-CRIUBSEHSA-N 488.462 4.076 0 50 JIAA Cc1cc(OCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2c3c(c(=O)oc2c1)CCC3 263586037 PCRYYQYIAGNVSP-NSDYZWTFSA-N 488.628 4.391 0 50 JIAA biogenic COC(=O)[C@H](NC(=O)[C@H]1CCc2cc(Br)ccc21)c1ccc(OCC(F)F)cc1 2325823903 IGBHETHZDGESDX-PKOBYXMFSA-N 468.294 4.153 0 50 JIAA C[C@H](Cc1cn(C)c2ccc(F)cc12)NC(=O)c1sc2ccccc2c1CS(C)(=O)=O 2325862243 NVNXLYVQUGSGKX-CQSZACIVSA-N 458.580 4.438 0 50 JIAA COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)c1 1137513 MDVXMQVMIWCPEN-RUZDIDTESA-N 451.906 4.365 0 50 JIAA COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1Cl 2229248 IQNWRZHLHXZLGJ-UHFFFAOYSA-N 455.902 4.348 0 50 JIAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC([C@H](O)c4cccs4)CC3)cc2)c1)c1cccnc1 11784310 GZAWEPVEYRPSDF-DEOSSOPVSA-N 487.585 4.167 0 50 JIAA COCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(c2ccccc2)CCCC1)C3 11911076 CGXJLDIGDXBYOF-FQEVSTJZSA-N 451.636 4.453 0 50 JIAA O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 11911380 GYJKREXLYGUERR-PXDATVDWSA-N 492.538 4.062 0 50 JIAA COc1ccc(CC(=O)Nc2ccc(N3CCC(N[C@@H](C)Cc4cccnc4)CC3)cc2)cc1 12246852 WSSKPNIYHJFXTF-NRFANRHFSA-N 458.606 4.461 0 50 JIAA CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCC(=O)O 14009772 LTBIZMUMPDDTPC-GIDUJCDVSA-N 495.713 4.062 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C)C(=O)c2ccco2)c1 14994600 CXIFILGTLWLQMJ-HSZRJFAPSA-N 490.556 4.253 0 50 JIAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 15003489 MXQCDEZUQBFJEE-QHCPKHFHSA-N 465.981 4.427 0 50 JIAA COc1ccc(CC[C@@H](C)N2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 15007372 AKSJYJSEAUHZJX-XHCCPWGMSA-N 467.585 4.378 0 50 JIAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1cccs1)C2)c1ccccc1 15070580 SKTPSGIOYLJCKT-CFQHJMILSA-N 461.587 4.054 0 50 JIAA O=C(NCCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 16212692 LPSZLGUTFRSXFV-OQKWZONESA-N 496.348 4.421 0 50 JIAA O=C(NCc1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)c1cccc(F)c1 20782355 BYJMXWSUABMBHP-UHFFFAOYSA-N 479.943 4.319 0 50 JIAA CCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCN(c4ccccc4Cl)CC3)ccc12 64045133 WPWYCCYJAYOINX-UHFFFAOYSA-N 472.998 4.407 0 50 JIAA CCOc1ccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OCC 169753513 NTXCVDSMWRHMLY-HXUWFJFHSA-N 452.530 4.412 0 50 JIAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 239415332 UEPDSFGURQKYRC-HNBVOPMISA-N 451.500 4.172 0 50 JIAA CN=c1[nH]cnc2cc(C(=O)NC[C@@H](c3cccc(OC)c3OC)c3c[nH]c4ccccc34)ccc12 1875325354 MCKQBASMWFVPSM-QFIPXVFZSA-N 481.556 4.154 0 50 JIAA Cn1cc(CC(=O)N[C@H](CCCNC(=O)c2cccc(Cl)c2Cl)c2ccccc2)cn1 1875327453 XYDHMSDGWXDRDC-HXUWFJFHSA-N 459.377 4.337 0 50 JIAA CC[C@@H]1CCC[C@@H]1C(=O)N1CC2(C1)CN(C(=O)[C@@]13CCC[C@H]1C3(F)F)Cc1ccccc1O2 1875346340 AMMREKKSNFVUOC-RAFPRUQASA-N 458.549 4.250 0 50 JIAA C[C@@H](C(=O)N1CC[C@@H](N(C)C(=O)c2ccc(F)c(CO)c2)C1)c1c(Cl)cccc1Cl 2325827763 PRWRFHYTGQPVSU-CZUORRHYSA-N 453.341 4.101 0 50 JIAA COc1ccccc1NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 1071652 HTRUMYDDAWBIMA-UHFFFAOYSA-N 467.888 4.359 0 50 JIAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccc(F)c1)Nc1ccc(F)cc1 1443738 YQSHHBBKRXKEJS-NRFANRHFSA-N 453.420 4.470 0 50 JIAA Cc1nn(Cc2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1Cl 2808298 QORKZXUUYJKFTC-UHFFFAOYSA-N 454.774 4.314 0 50 JIAA Cc1ccccc1CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1 2835691 HWMTUVFPVGOUJX-UHFFFAOYSA-N 486.977 4.249 0 50 JIAA O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)Cl)cc1 3624223 XJXPECHIVSBQCN-UHFFFAOYSA-N 495.817 4.460 0 50 JIAA CC(C)Cn1nc(C(=O)N(C)C)c2c1CC[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14541655 YNAKFHXRLLNFLD-LJQANCHMSA-N 451.640 4.354 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)N(C)C(=O)c2ccn(C)n2)c1 14880174 VLAJOXSXRKCVFA-QHCPKHFHSA-N 480.653 4.033 0 50 JIAA COc1ccccc1[C@@H]1CN(CCNC(=O)CSc2nc(C)cs2)Cc2ccccc2O1 14952887 MOLYAJKIOVSZDT-QFIPXVFZSA-N 469.632 4.304 0 50 JIAA CC[C@H](C)n1cc(C(=O)N(C)CCOc2ccc(C)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14981890 UWLAYIQLHGJINY-NRFANRHFSA-N 467.610 4.295 0 50 JIAA COc1ccc(CCNc2ncnc3sc(C(=O)NCc4ccco4)c(C)c23)cc1OC 14994152 SQAYJRLLKYDFJP-UHFFFAOYSA-N 452.536 4.195 0 50 JIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 19830630 VLSJFWSNFKHBTB-UHFFFAOYSA-N 457.530 4.429 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)cc3)C2=O)cc1 101874161 OGAOLOLMINWSED-RJGXRXQPSA-N 460.461 4.054 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N[C@H](C)c3c(C)nn(C)c3C)c21 299770090 LHTUNOHPEQSVFW-MRXNPFEDSA-N 480.613 4.043 0 50 JIAA Cc1cc(NC(=O)C[C@H](c2ccccc2)N2CCOC2=O)n(-c2cccc(Br)c2)n1 728240853 UFDYLZFPBBZACO-LJQANCHMSA-N 469.339 4.465 0 50 JIAA Cc1ccc2nc([C@@H]3CCCN3C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)[nH]c2c1 747127769 KHCIDMDBBYTOTE-NEKDWFFYSA-N 481.556 4.155 0 50 JIAA CCC(=O)N1CCc2cc(C(=O)N[C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3)ccc21 1875255683 SXIRNDTUNDFYMV-OAQYLSRUSA-N 469.541 4.313 0 50 JIAA Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)c3c2CCC3)c(C)c1 1875335400 GZJMFVAXLWEYFD-UHFFFAOYSA-N 478.354 4.173 0 50 JIAA O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1 1875340413 ZZVHWWZEQBNVHQ-UHFFFAOYSA-N 461.953 4.155 0 50 JIAA CSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2 683372 FDZSMADTOHEHOR-IBGZPJMESA-N 487.335 4.196 0 50 JIAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1150733 UJNSFELOJLNLCY-UHFFFAOYSA-N 454.932 4.389 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(C(=O)c2ccccc2)cc1 1209225 XYERKKKPDXFLHH-UHFFFAOYSA-N 463.540 4.427 0 50 JIAA COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1220601 OOYHIPLJRIXSLZ-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)n3c4c(c5c3CCCC5)CCCC4)n2C)cc1 2202028 WIEJPDCLPVPEJP-UHFFFAOYSA-N 463.607 4.432 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 2888890 WAQJGOAQLHXWBH-UHFFFAOYSA-N 468.616 4.068 0 50 JIAA CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 2966521 IDOUCOORRPQMAI-UHFFFAOYSA-N 484.643 4.361 0 50 JIAA COc1cccc(CC(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1 11972814 PLPVHCBEVQQASG-SFHVURJKSA-N 455.967 4.190 0 50 JIAA C=Cc1ccc(C(=O)N2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CCOC)C3=O)CC2)cc1 12156283 TYRDFDKUNIMDMA-HHHXNRCGSA-N 496.007 4.015 0 50 JIAA COCc1c(C(=O)NCC2(c3ccccc3)CCOCC2)cnn1-c1nccc(-c2cccs2)n1 12280955 UEBRPEKHJLKYGW-UHFFFAOYSA-N 489.601 4.015 0 50 JIAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCC(c2ccccc2)c2ccccc2)c1=O 14989712 YCWSPXPMPPREAV-UHFFFAOYSA-N 457.574 4.275 0 50 JIAA CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 22442744 MZDYABXXPZNUCT-OAQYLSRUSA-N 478.641 4.472 0 50 JIAA in-vitro Cc1ccc(Cn2ncc3c(N4CCN(CCOc5ccc(Cl)cc5)CC4)ncnc32)cc1 54360510 ZJSNXGOQFLNFOS-UHFFFAOYSA-N 462.985 4.037 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1 247891146 VPRXRDPJHMXWLO-ZYQDXHPFSA-N 467.500 4.204 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 252517917 VAPJNWMGRHXMGP-YDSTWLSQSA-N 490.774 4.386 0 50 JIAA COc1ccc(-c2noc(C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)n2)cc1 824528207 JYGCBALXQJALQQ-UHFFFAOYSA-N 486.322 4.231 0 50 JIAA biogenic O=C(NC[C@H](CO)Cc1ccccc1C(F)(F)F)c1nn(-c2ccc(F)cc2F)c2c1CCC2 1875279398 AEFZDKGWIUGOIH-CQSZACIVSA-N 479.449 4.239 0 50 JIAA CC(=O)NCc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1 1875306381 COFDHIIOQPLHJC-HSZRJFAPSA-N 487.419 4.495 0 50 JIAA O=C(COc1ccccc1Cl)NCc1cccc(CNC(=O)COc2ccccc2Cl)c1 1010581 VSLHPAARZSXALW-UHFFFAOYSA-N 473.356 4.384 0 50 JIAA O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1 1136064 WIDRDQDRUZVIPU-UHFFFAOYSA-N 450.244 4.179 0 50 JIAA CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1 1185950 HWHGAONAPKWJIY-UHFFFAOYSA-N 456.527 4.424 0 50 JIAA CCOC(=O)C1=C(CSc2nccc(-c3ccco3)n2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732865 DSXPRSWHAMKCOO-OAQYLSRUSA-N 464.547 4.432 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2812948 LBPQUIPKWLLIGC-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 9260776 MSAOCAOORBLLOA-CIAFOILYSA-N 493.466 4.084 0 50 JIAA C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)C1 11782562 RGWNCGLFZNZZED-UYAOXDASSA-N 463.553 4.097 0 50 JIAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccccc2F)C1 11972594 ZCIAMVOVFXMCRT-XRHLQHRESA-N 466.528 4.310 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)c1 12001009 NCVSYXFGZDSILN-AREMUKBSSA-N 458.606 4.122 0 50 JIAA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2)C(C)C 12132863 RADLQFIFSDMRQZ-AREMUKBSSA-N 460.626 4.328 0 50 JIAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)cc2)c1)C1CCOCC1 12150903 NBMRJQZRKCCXHP-OAQYLSRUSA-N 498.587 4.134 0 50 JIAA COc1ccccc1[C@]1(CC(=O)N(C)[C@@H](C)c2cccs2)CC(=O)N(C2CCCC2)C1=O 12155000 XBNUFMDMRBWQIT-GKVSMKOHSA-N 454.592 4.306 0 50 JIAA O=C1NC(=O)[C@](Cc2ccccc2F)(C2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)N1 12159363 ARRNMMMMHVBCPC-LJAQVGFWSA-N 487.575 4.438 0 50 JIAA O=C(c1ccc(N2CCC(NCc3scnc3-c3ccccc3)CC2)cc1)N1CCC[C@H](CO)C1 12184130 UIAYHUIIRCULLM-NRFANRHFSA-N 490.673 4.413 0 50 JIAA CCN1CCN(C(=O)c2ccc(N3CCC(N4CCC[C@@H](OCc5ccccc5)C4)CC3)cc2)CC1 12213853 KOKZWNZLXVZWQM-GDLZYMKVSA-N 490.692 4.114 0 50 JIAA CCOC(=O)N1CCC(N[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)CC1 12278796 IAFBLZFUYDIKLA-NRFANRHFSA-N 494.661 4.159 0 50 JIAA COc1ccc([C@@H]2OC(=O)N(CCc3ccc(OC)c(OC)c3)[C@]2(O)c2ccc(OC)cc2)cc1 12420537 XVVHYBQRCLKVCZ-BDYUSTAISA-N 479.529 4.302 0 50 JIAA Cc1c(C(=O)N[C@@H](c2ccccc2)c2ccco2)sc2ncnc(NCCCN3CCOCC3)c12 15000364 FQFWJYDKPXWSAO-QFIPXVFZSA-N 491.617 4.246 0 50 JIAA CCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1 20191732 KPGPUGAJPRWFMJ-UHFFFAOYSA-N 459.656 4.012 0 50 JIAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)CC1 1321435879 LTTMONVVQJCLEO-MHZLTWQESA-N 481.600 4.302 0 50 JIAA C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(=O)N1CCC[C@@H](C(N)=O)C1 1875257322 MZVVCMOWYLGLFE-GXBQGVNSSA-N 497.595 4.381 0 50 JIAA O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cnc(-c3ccccc3Br)s2)CC1 2325819688 MYMQSAMXEAYYSX-UHFFFAOYSA-N 474.355 4.310 0 50 JIAA Cn1cc(Nc2cccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)c2)cn1 2325870514 AMXZBHORNAODSK-UHFFFAOYSA-N 498.746 4.227 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1 716597 CCIHFNCEUSGBES-UHFFFAOYSA-N 464.587 4.174 0 50 JIAA biogenic,in-vitro Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)cc1 1059411 NBZJHDAMJKJHIA-UHFFFAOYSA-N 458.923 4.473 0 50 JIAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(OC(F)(F)F)cc1 11841527 SBKHKDQVURRWIZ-XLIONFOSSA-N 476.524 4.475 0 50 JIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)[C@@H]3CC(=O)c4ccccc43)CC2)n(C)n1 12035632 DMVWLZFYIDVQJC-CLJLJLNGSA-N 498.627 4.021 0 50 JIAA CCC[C@]1(C2CCN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2)NC(=O)N(Cc2ccco2)C1=O 12037493 JPYHEURLKHKNRJ-HHHXNRCGSA-N 476.577 4.141 0 50 JIAA Cc1ncsc1CCOc1cccc(CN(C[C@H]2CCCO2)C(=O)c2n[nH]c3c2CCC3)c1 12240873 JGBUBTUQWBRTPD-HXUWFJFHSA-N 466.607 4.106 0 50 JIAA CC(C)NS(=O)(=O)c1cc(NCc2ccccc2)cc(C(=O)N[C@@H](C)c2ccccc2)c1 14741091 JIDDXUIGHGAEGD-IBGZPJMESA-N 451.592 4.476 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCCc2c[nH]c3ccccc23)c1=O 14984024 IWSOGJKSWCLHCU-UHFFFAOYSA-N 462.594 4.145 0 50 JIAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)Cc3cscn3)C2)n1 14995252 RPHWDCBNTWWHPL-GOSISDBHSA-N 484.647 4.296 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 16474395 RAJZVXYHLXLXJL-UHFFFAOYSA-N 451.548 4.188 0 50 JIAA CCOC(=O)[C@@H](C)Oc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1Cl 16474501 OEHHHGVHEVLIQV-VLIAUNLRSA-N 473.982 4.102 0 50 JIAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1 18255732 NZBHOKDHSMFTFG-MYNGYRLFSA-N 476.454 4.432 0 50 JIAA CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)ccc1C 248008416 HSCRFQGGNBIWAM-WOJBJXKFSA-N 472.607 4.157 0 50 JIAA COc1ccc([C@H](CC(=O)NC2CCCCCC2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585706 LNONEEJYOZISHV-SFHVURJKSA-N 459.539 4.041 0 50 JIAA biogenic COc1cc2cc(CNCc3c(C)nn(C)c3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 299795866 NPOSVJHNHLYKLJ-UHFFFAOYSA-N 460.578 4.016 0 50 JIAA CCOC(=O)[C@H]1CC[C@@H](N(C2CC2)S(=O)(=O)c2cccc(C(=O)OCc3ccccc3)c2)CC1 725326489 DCMAEXDXIGWLOQ-GRGXKFILSA-N 485.602 4.319 0 50 JIAA CC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cnc3c(c2)C[C@H](NC(=O)OC(C)(C)C)CC3)c1 1458355487 PMTVDNAQRKWREC-QFBILLFUSA-N 453.539 4.072 0 50 JIAA O=C(C1CC(OCc2ccccc2)C1)N1CCn2c(C(F)(F)F)nc(Br)c2C1 1472314544 RNKLZWROMKHGSN-UHFFFAOYSA-N 458.278 4.002 0 50 JIAA COc1ccc(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1OCCN 1857701888 WXIDYEQFFTUYNZ-RUZDIDTESA-N 495.664 4.135 0 50 JIAA O=C(N[C@@H]1CCN(c2ccccc2Br)C1)[C@@H]1CCCN(c2ncnc3sccc23)C1 1875339308 ZREUXCKJBWLISQ-HZPDHXFCSA-N 486.439 4.065 0 50 JIAA CCOC(=O)c1n[nH]c([C@H](CC(C)C)NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)n1 2325849957 GZLOXXBOEMSILI-KRWDZBQOSA-N 499.959 4.191 0 50 JIAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 786651 KFCUUSONUOAPNM-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA O=C1CSC(=O)N1C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1085095 SEQMUYUBVZGXBC-LBPRGKRZSA-N 498.196 4.376 0 50 JIAA CCC(=O)NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 1182967 IQCSZFCGOLYUDY-UHFFFAOYSA-N 451.289 4.322 0 50 JIAA CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)c1 1794670 QSUQWOBSLOFCHZ-UHFFFAOYSA-N 460.581 4.333 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(Cc2ccc(Cl)cc2)N1 11840533 FSDJDRVWVYIAOH-IGKIAQTJSA-N 469.025 4.154 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)C1C(C)(C)C1(C)C)C2 11966259 CSPNPBIPUVXUBN-UHFFFAOYSA-N 490.647 4.211 0 50 JIAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)NCc4n[nH]c(-c5ccccc5)n4)cc3)c2)c(C)c1 12025602 UIVDKMNRNVNUSL-UHFFFAOYSA-N 491.555 4.457 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N3CCCC[C@@H]3c3nccn3C)cc(NC(C)=O)c2n1C 12031761 PDFVSTPOKFVBQJ-JOCHJYFZSA-N 486.576 4.308 0 50 JIAA O=C1N[C@](Cc2ccccc2Cl)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C(=O)N1CC1CC1 12037764 LUUQXMPEHJFZHN-MUUNZHRXSA-N 494.035 4.430 0 50 JIAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)[nH]n2)c1 12242308 SMIMCQPRXCZZFV-KRWDZBQOSA-N 463.582 4.181 0 50 JIAA Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)n2C)c(C)c1 13879432 IZKSROKRSOVYBM-AWEZNQCLSA-N 499.662 4.027 0 50 JIAA O=C(NC1CCCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14541175 ODMUQIVMDNVOLN-BJKOFHAPSA-N 475.633 4.407 0 50 JIAA COc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N4CCC([C@@H](O)c5ccccc5)CC4)C3)nc2c1 15003211 IKMMSTZPLYZALD-GJZUVCINSA-N 474.605 4.135 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCC(C)C)cc1 16447971 STMVKIFWFWHADE-JOCHJYFZSA-N 481.549 4.084 0 50 JIAA O=C(NCc1ccc(F)cc1Cl)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758709 WFFNBHNIGHEGEU-HSZRJFAPSA-N 496.970 4.116 0 50 JIAA COc1cc(OC)cc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc(OC)ccc4nc3Cl)C2)c1 225565127 OKLGVOAWXYJNOY-QFIPXVFZSA-N 497.935 4.457 0 50 JIAA CCCCc1nc(CN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3CCc2ccc(OC)cc2)c[nH]1 299792437 FRJZUAHPRRUNEV-UHFFFAOYSA-N 495.668 4.258 0 50 JIAA O=C(NCC(F)(F)c1cc(F)cc(F)c1)Nc1ccc2nc(N3CCOCC3)sc2c1 1310060373 SDMPRULUADYMIS-UHFFFAOYSA-N 454.449 4.325 0 50 JIAA CC(C)N(Cc1ccc(-c2ccccc2F)s1)c1nnc(-c2ccc(S(N)(=O)=O)s2)n1C 1875323035 TYNIZGVZHMQVMN-UHFFFAOYSA-N 491.639 4.474 0 50 JIAA CP(C)(=O)C1CCN(c2ncc(C(F)(F)F)cc2S(=O)(=O)N2CCC[C@@H]2C2CC2)CC1 2325823602 ZCVGEQTZXKMEKE-QGZVFWFLSA-N 479.505 4.255 0 50 JIAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 728969 CXAZCZNNBQUFCM-UHFFFAOYSA-N 478.526 4.225 0 50 JIAA CCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(OC)c(Br)c2)cc1 1065631 YHXGJVQXDQHICT-SFHVURJKSA-N 458.399 4.293 0 50 JIAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2 1119725 ZKGGYNUKEJKAFH-UHFFFAOYSA-N 463.921 4.283 0 50 JIAA aggregator Cc1ccc(C(=O)[C@H](NC(=O)c2ccco2)Nc2ccc(I)cc2)cc1 1182355 ANCAAZRPPZVGSD-IBGZPJMESA-N 460.271 4.244 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OC 8589939 PCMBMGRDDFCUHN-DEOSSOPVSA-N 476.533 4.136 0 50 JIAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(CC[C@@H](C)c5ccccc5)CC4)c3C2=O)n1 12242973 QZIXXQGZRSWUIG-OAQYLSRUSA-N 485.632 4.112 0 50 JIAA CC1(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)CCCCC1 12247604 YSFWUCIANXDUHW-AREMUKBSSA-N 480.634 4.299 0 50 JIAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cnn(C)c2C)cc1 13958039 FZLBZNBCJGIBQF-HSZRJFAPSA-N 491.617 4.048 0 50 JIAA C[C@]1(C2CCN(C(=O)C3(N4CCCCC4)CCCCC3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 14883262 XFAFQRYTTBEDQA-HHHXNRCGSA-N 498.643 4.064 0 50 JIAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 25761449 RLQHDWBDXPDYIL-HNNXBMFYSA-N 450.750 4.247 0 50 JIAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccc(F)c2)CN1C1Cc2ccccc2C1 32534789 MACQXDYPSSNJID-LSYYVWMOSA-N 475.583 4.024 0 50 JIAA Cc1oc(-c2ccccc2Cl)nc1C[S@@](=O)CC(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 36091439 IOZHOTFCFNTCRJ-KEGLGMRESA-N 466.047 4.036 0 50 JIAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(Cl)cc1 45067789 BOSNRDWCEWRAAL-QGZVFWFLSA-N 466.053 4.430 0 50 JIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 241684920 QGKSRJVIAXYZBL-YFYQMDMQSA-N 470.557 4.047 0 50 JIAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 248335763 NJXYULHSTSKAPV-GSRZOBFVSA-N 470.356 4.041 0 50 JIAA O=C1C[C@H](c2nc3ccccc3n2Cc2nnc(S)n2-c2ccccc2)CN1c1ccccc1 334161852 GDWDAYWQQSPSMD-SFHVURJKSA-N 466.570 4.475 0 50 JIAA COc1ccc2occ([C@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5C)c(=O)c2c1 888089200 OAEIZOLFFVGHBR-QFIPXVFZSA-N 455.470 4.143 0 50 JIAA O=C1C[C@@H](C(=O)N2CCC[C@@H]2c2nnc3ccccn23)CN1c1ccc2c(c1)Cc1ccccc1-2 1875254339 FPUOZINWFLSKGN-HYBUGGRVSA-N 463.541 4.017 0 50 JIAA Brc1cc(I)ccc1CNc1cccc(-c2nc[nH]n2)c1 1875289995 FDNYBPWQHOFKPF-UHFFFAOYSA-N 455.097 4.451 0 50 JIAA COc1cc(C(F)(F)F)ccc1C(=O)N1CC(n2cc(-c3ccc4cnccc4c3)nn2)C1 1875350062 ZFKGSUHUZHVVPH-UHFFFAOYSA-N 453.424 4.218 0 50 JIAA C[C@H](NCCCNC(=O)c1cccc(Br)c1)C(=O)Nc1ccc(Cl)cc1Cl 2325701268 SQAWBTOYOQUZLB-LBPRGKRZSA-N 473.198 4.493 0 50 JIAA COC(=O)C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c2ccc(Br)cc21 2325819738 OOPPCQKGLAVIAG-CGTJXYLNSA-N 485.378 4.052 0 50 JIAA COc1ccccc1N1CCC[C@H](NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)C1=O 2325826592 GISWUWIBDXUYER-IRXDYDNUSA-N 453.436 4.323 0 50 JIAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc4oc(O)nc4c3)C[C@H]3CCCC[C@H]32)c1 2325871563 QGQLHHDBWSVGNJ-DYESRHJHSA-N 451.498 4.138 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 662096 XEBGEXBDXQDABI-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21 2486136 ZDGCHUSHQDVLSF-KRWDZBQOSA-N 453.358 4.060 0 50 JIAA CN(Cc1ccn(C)n1)C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2791829 OWFYJIYXOJYSNJ-UHFFFAOYSA-N 454.865 4.136 0 50 JIAA COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 3640241 UUXNBZNLYVYDOS-HSZRJFAPSA-N 480.542 4.014 0 50 JIAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cc(OC)c(O)c(OC)c1 4127314 DGJYHELAHILWKD-UHFFFAOYSA-N 497.588 4.139 0 50 JIAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)c1 8438212 TWKYMXSCZWPJGX-UHFFFAOYSA-N 478.359 4.434 0 50 JIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=S)N1C[C@@H]1CCCO1 8438454 TYFOBHHIWPLBDE-BUKVSMQUSA-N 451.979 4.444 0 50 JIAA COc1ccc(NC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)c(OC)c1 8589763 REARURMTYNRSBR-UHFFFAOYSA-N 483.594 4.130 0 50 JIAA COc1ccc(CNC(=O)c2ccc(CN3C(=O)C(C)=C(c4ccc(C)cc4)S3(=O)=O)cc2)cc1 8604374 POYFULNDCFSLHO-UHFFFAOYSA-N 490.581 4.037 0 50 JIAA aggregator CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)C1CCCCC1)CC2 11783700 MQQDZEYQLNVFTL-RPBOFIJWSA-N 461.606 4.412 0 50 JIAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCCCn3ncc4ccccc43)CC2)cc1 11788848 ZAKMRRZTAKDHGT-UHFFFAOYSA-N 468.605 4.010 0 50 JIAA CC1=C(CCN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)C(C)(C)CCC1 11870170 GIDBSFQDAPCFPX-NRFANRHFSA-N 465.642 4.309 0 50 JIAA O=C1N[C@](c2ccccn2)(C2CCN(CC3CCCCC3)CC2)C(=O)N1CCc1cccs1 11974201 NAZOLCPLLVNJBQ-SANMLTNESA-N 466.651 4.425 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11995636 UZKCPJHSZHXLQI-NLFFAJNJSA-N 451.592 4.145 0 50 JIAA Cc1ccc2[nH]c(SCC(=O)NC[C@@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)nc2c1 12126472 LQLLMRPNOOIPGS-SFHVURJKSA-N 459.575 4.157 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NC[C@@H]3CC34CCCCC4)c21 12150963 YSSNILPWJMKZCY-IBGZPJMESA-N 475.593 4.403 0 50 JIAA COc1ccc(CCNC(=S)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)cc1OC 12382705 RNFZRERLTOFWAN-UHFFFAOYSA-N 488.606 4.363 0 50 JIAA O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12428252 LXJTZEKIXBCGGA-UHFFFAOYSA-N 487.449 4.149 0 50 JIAA O=C1CN(Cc2ccccc2OC(F)F)C[C@@H](OCc2ccccn2)CN1Cc1ccccc1 14755305 OJTFSSKCWLRTLZ-HSZRJFAPSA-N 467.516 4.113 0 50 JIAA O=C(c1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)nn1)N1CCOCC1 14961639 UQNVFMKATCVYTG-UHFFFAOYSA-N 481.984 4.033 0 50 JIAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14994582 XOKGXTCKTLNZQK-UHFFFAOYSA-N 461.547 4.050 0 50 JIAA O=C(Cc1ccsc1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 15001556 JRGJFCFRLOIGGC-VWLOTQADSA-N 491.657 4.372 0 50 JIAA Cc1noc(C)c1CC(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2ccccc2F)n1C 15005742 OVDCRQIMBCROEE-JOCHJYFZSA-N 479.581 4.494 0 50 JIAA O=C1CCCN1c1ccc(C(=O)N(Cc2cccc(OCCN3CCCCC3)c2)C2CC2)cc1 15068011 KBQPYTJZCLOUKK-UHFFFAOYSA-N 461.606 4.483 0 50 JIAA CC1CCN([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c2cccs2)CC1 15859987 MNXMWSCWDVWZBN-LJQANCHMSA-N 453.564 4.377 0 50 JIAA COc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1OC 15919333 YZNSFQNELXFWNN-LJQANCHMSA-N 471.575 4.205 0 50 JIAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 18244913 GUDOCTUJKUKRJB-OALUTQOASA-N 459.329 4.409 0 50 JIAA O=C(c1ccccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 104272395 VITMRZMGGLEFEX-LUKWVAJMSA-N 455.901 4.102 0 50 JIAA O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758752 LLAAOVXITUIHMG-QFIPXVFZSA-N 482.943 4.438 0 50 JIAA COc1cc(OC)c2nc(Cl)c([C@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)cc2c1 170612559 OOOPJKDMZFHUON-LJQANCHMSA-N 467.909 4.448 0 50 JIAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Br)ccc3N21 227136593 MUXVMEHGVBWLCR-MLHJIOFPSA-N 459.384 4.048 0 50 JIAA Clc1ccccc1CNCc1cc2cc3c(cc2nc1N1CCN2CCC[C@H]2C1)OCO3 244633109 FWTKHSBESDTSFC-FQEVSTJZSA-N 450.970 4.191 0 50 JIAA COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc(OC)c1OC 669596 SYCNNXXVRARCNF-UHFFFAOYSA-N 464.503 4.042 0 50 JIAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCC2)cc(Br)c1O 844301 FRDJFSHCSWEULN-KRWDZBQOSA-N 453.333 4.057 0 50 JIAA COc1ccc(C(=O)N[C@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)cc1 872945 SUUFRVQWZSYOFV-FQEVSTJZSA-N 483.783 4.031 0 50 JIAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 1133469 JMNHERAPZBXOMV-UHFFFAOYSA-N 499.843 4.452 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 1174094 KCJVCQFAXYPDRS-UHFFFAOYSA-N 462.930 4.317 0 50 JIAA COc1ccc(CNC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)cc1 1517110 XYRQZGIYRMCCDC-UHFFFAOYSA-N 456.424 4.362 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2cccs2)cc1OC 2869089 SAOPILFBNYEQSF-HSZRJFAPSA-N 475.588 4.119 0 50 JIAA COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 4010320 BYZNSNYKJZHEAP-UHFFFAOYSA-N 494.595 4.471 0 50 JIAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CC(=O)O)C1 4202269 XHEXEZVLDQGZFP-KRWDZBQOSA-N 466.534 4.332 0 50 JIAA in-vitro COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1 8591996 PDICRKHOLCUKBK-FQEVSTJZSA-N 481.892 4.086 0 50 JIAA aggregator CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2Cl)CC1 8904602 PPCBTTOBQSOKMF-UHFFFAOYSA-N 475.973 4.067 0 50 JIAA CCC(CC)C(=O)N(Cc1ccc(OCCc2ccccn2)c(OC)c1)[C@H]1CCCCNC1=O 11782887 FDRPVSBSOFJDPE-QHCPKHFHSA-N 467.610 4.145 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 11785688 WUQLMIJRUZYBJQ-XMMPIXPASA-N 484.600 4.241 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2ccccc2)C(=O)N1Cc1cccs1 12454569 HYKNTXAVQOTJKQ-WNCULLNHSA-N 473.598 4.484 0 50 JIAA O=C(CCc1ccccc1Cl)N1CC(=O)N(Cc2cccnc2)C[C@H](OCc2ccccc2)C1 14533673 AZFRSNHIGJAFKG-DEOSSOPVSA-N 477.992 4.124 0 50 JIAA Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)C2)n1 115754563 MAAZPCFGPKIZAC-QPPBQGQZSA-N 469.541 4.335 0 50 JIAA O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1)C1=COCCO1 229350889 YPLMJCKXJJKBRS-HFUGIVPFSA-N 458.514 4.241 0 50 JIAA CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@H]2C)C1 242100077 WEEDSZVYOCGKOT-WOCWXWTJSA-N 467.532 4.166 0 50 JIAA CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@H]3[C@@H]2C1=O 248219773 HMQDXAOLKZRNAW-TUFLPTIASA-N 452.913 4.346 0 50 JIAA CN(Cc1ccc2c(c1)CN(C(=O)CCc1ccc3c(c1)OCO3)CCO2)Cc1cc(C2CC2)[nH]n1 299763632 PTBJQXNEZRJEHY-UHFFFAOYSA-N 488.588 4.002 0 50 JIAA Cc1cc(-c2cc(C(=O)NCc3ccccc3Cn3cncn3)c3c(C)noc3n2)c(C)s1 1875255742 ICSSKTLSILIPFI-UHFFFAOYSA-N 458.547 4.446 0 50 JIAA COc1ccc(-c2ccncc2)cc1CN1CCN(C(=O)COc2ccc(Br)cc2)CC1 1875358614 CDODBYXDJJCLPC-UHFFFAOYSA-N 496.405 4.243 0 50 JIAA Cc1cncc(CC(=O)N2CCC[C@H]([C@H]3CCN(C(=O)c4cnc5ccccc5c4C)C3)C2)c1 2325818075 YLGUCMWIYGZJCS-GOTSBHOMSA-N 456.590 4.190 0 50 JIAA Cc1c(Br)sc(C(=O)NC[C@H](NC(=O)[C@H]2CCOC(=O)CC2)c2ccccc2)c1C 2325876001 IBAYAXMQSUCTLD-SJORKVTESA-N 493.423 4.058 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)C2CCCCC2)cc1Cl 1062550 IROIPQJFTKELRQ-UHFFFAOYSA-N 454.951 4.450 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1145873 POAUQVNWBSEBIA-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1 1177526 HVUYUXCOHSAUEA-UHFFFAOYSA-N 457.434 4.221 0 50 JIAA Cn1ncc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c1C(=O)N1CCCCC1 2800241 NCCXXCFJSCBAHK-UHFFFAOYSA-N 458.562 4.366 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2cccc(C)c2)cc1 2812738 HUYGHALJTFAUOP-UHFFFAOYSA-N 479.602 4.276 0 50 JIAA O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)N1CCN(c2ccccc2F)CC1 8609122 MSWFQFGPNJKKTC-UHFFFAOYSA-N 476.939 4.205 0 50 JIAA CC[C@H](C)Nc1nc(OCC(F)(F)F)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8856792 YUBRBCKVKHUPDS-BZSISCHUSA-N 468.568 4.114 0 50 JIAA CC1(C)CC(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)CC(C)(C)N1 9971451 KNELJIKMURCONW-UHFFFAOYSA-N 452.986 4.142 0 50 JIAA CC(C)Cc1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 14989982 GBAPVEDTDCEJBL-QFIPXVFZSA-N 459.638 4.345 0 50 JIAA C[C@@H](c1ccc2c(c1)OCCO2)N(C)Cc1nc(N2CCOCC2)c2ccc(Cl)cc2n1 20778469 BWLRAQUQOSDHOZ-INIZCTEOSA-N 454.958 4.084 0 50 JIAA COc1ccccc1[C@H]1CN(CC(=O)NC[C@H]2OCCc3ccccc32)Cc2ccccc2O1 39353638 MOYAEWYIRCOJMT-KAYWLYCHSA-N 458.558 4.061 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)NCCc1cn3ccsc3n1)C[C@@H](c1ccsc1)O2 39363057 PXJLTUKBGKQZPU-NRFANRHFSA-N 452.605 4.060 0 50 JIAA COc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1Cl 101087328 VSVKNUJOZBBXPG-FIKGOQFSSA-N 462.999 4.157 0 50 JIAA O=C(O)Cc1ccc(CN2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857702110 AGDYCGWPIWMNDJ-VWLOTQADSA-N 464.606 4.302 0 50 JIAA O=C(N[C@@H]1CCN(c2ccccc2Br)C1)[C@H]1CCCN(c2ncnc3sccc23)C1 1875339309 ZREUXCKJBWLISQ-JKSUJKDBSA-N 486.439 4.065 0 50 JIAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@H]1Cc2ccccc2CN1C(=O)C[C@H](C)c1ccco1 1875359337 ATQPJUFEUDRUKV-GHTZIAJQSA-N 456.546 4.341 0 50 JIAA O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 953345 MMAHGJAHXLBVRQ-NRFANRHFSA-N 450.560 4.305 0 50 JIAA c1ccc2oc(-c3ccc(Nc4nc(N5CCCCC5)nc(N5CCOCC5)n4)cc3)nc2c1 1131484 LJGDNAQCBSIBGR-UHFFFAOYSA-N 457.538 4.250 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1208262 VBEUSHOICVSZCZ-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 8921906 BEGXUWXGFDIWRM-BWAHOGKJSA-N 496.567 4.211 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](c3cccc(C)c3)C2)(c2ccccc2Cl)C1=O 11997586 YTJPIEASVBGMEW-SKCUWOTOSA-N 497.035 4.478 0 50 JIAA Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(c4nc(-c5ccco5)cc(C(F)F)n4)CC3)c12 13642029 ZUUPFDNQWGBOHI-UHFFFAOYSA-N 480.475 4.359 0 50 JIAA 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CCOC(=O)c1sc(N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 822183 XLYUAAZEZNTDOF-INIZCTEOSA-N 473.806 4.290 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Br)sc2c1CCC2 1165355 WSAZYXQIIOBXPL-UHFFFAOYSA-N 453.383 4.303 0 50 JIAA Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2ccc(Br)o2)c1C(N)=O 2135751 NEPRAHDWNJHERA-UHFFFAOYSA-N 478.393 4.229 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 2351066 LWSKXYXFEXYDEA-SQWSFHKJSA-N 473.381 4.105 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccccc1OC(F)F 2808498 BGDRFYDNQJRSDG-UHFFFAOYSA-N 457.458 4.370 0 50 JIAA CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2859338 NYMRXQYCGOARFE-UHFFFAOYSA-N 450.923 4.409 0 50 JIAA O=C(Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21)NCc1ccc(F)cc1 8608998 GBFNXEUSQMHKFM-UHFFFAOYSA-N 466.513 4.362 0 50 JIAA COc1ccc(OC)c(CC(=O)NCc2nnc(SCCc3ccccc3)n2CC(C)C)c1 12035836 WDDYZGPJCHLTFN-UHFFFAOYSA-N 468.623 4.145 0 50 JIAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCC[C@H](OCc4ccccc4)C3)CCC(=O)N2)c1 12245688 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CDKLUMYPZMYLGM-AVRDEDQJSA-N 456.464 4.405 0 50 JIAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1OC 717191 AMTFCBMNVLLRDI-UHFFFAOYSA-N 487.936 4.079 0 50 JIAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 955066 JRQODUJYJFLYDN-UHFFFAOYSA-N 496.408 4.341 0 50 JIAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 998716 XKBGFQNJWSIEHL-UHFFFAOYSA-N 451.529 4.040 0 50 JIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccnc2)cc1 1087520 XYIBTRRXALYDCF-OAQYLSRUSA-N 480.977 4.275 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 1150854 JTRCGJKJGQYHCM-UHFFFAOYSA-N 481.393 4.359 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 1203016 IMTHUFABKSYUTO-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA Cc1ccc(N2C(=O)N[C@@](NC(=O)c3ccc(Cl)cc3Cl)(C(F)(F)F)C2=O)cc1C 2870386 VEICDQHSNZVUQN-GOSISDBHSA-N 460.239 4.355 0 50 JIAA CC[C@@H](C)Nc1nc(OCC(F)(F)F)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8856791 YUBRBCKVKHUPDS-NOCBQHASSA-N 468.568 4.114 0 50 JIAA CCN1CCCC[C@H]1C(=O)NCc1nc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)oc1C 11790037 HOQMFABWRGTZST-DEOSSOPVSA-N 496.633 4.083 0 50 JIAA CC[C@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 14951245 NQABYLXWQWFSPU-ZDUSSCGKSA-N 485.027 4.310 0 50 JIAA CC(C)CN1C[C@H](OCc2ccncc2)CN(Cc2cnc(-c3ccccc3)s2)CC1=O 20449769 MPCFMVXLTLJXLV-JOCHJYFZSA-N 450.608 4.091 0 50 JIAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cc(C)ccc2C)CC3)o1 23130161 VIYNYIAOUSJCRR-QHCPKHFHSA-N 479.625 4.210 0 50 JIAA CCOC(=O)[C@H]1CCCN(Cc2ccc3c(NC(=O)C4CCCCC4)c(C(=O)OC)sc3n2)C1 55576415 BXLQEJQYOGWDHS-KRWDZBQOSA-N 487.622 4.377 0 50 JIAA O=C(Nc1ccc(Br)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101314354 BBAWDZWRKFGTFX-XHXJHSHESA-N 499.792 4.459 0 50 JIAA CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c1 239434049 YXOUAPPFIXFULU-QXMOZHRRSA-N 484.552 4.453 0 50 JIAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2[C@H]2CCCN21 245246834 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489.616 4.333 0 50 JIAA CO[C@@H](c1ccc2c(c1)CN(C(=O)c1ccc(Cn3cnnn3)cc1)CCO2)C1CCCCC1 12510036 HWCGZSYXTFZDDI-RUZDIDTESA-N 461.566 4.024 0 50 JIAA CCOc1ccccc1CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1 14532849 OSLNJBFMKINEKE-UHFFFAOYSA-N 484.600 4.480 0 50 JIAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 14752493 GTDSUHHCPZBTDU-FQEVSTJZSA-N 468.985 4.174 0 50 JIAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1(c3ccccc3)CCCC1)C2)c1ccncc1 14951228 CZYDWGOXOWNYPA-SFHVURJKSA-N 474.586 4.164 0 50 JIAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N1CCN(c2ccccn2)CC1 18192711 VNPHZZDVRXABMQ-UHFFFAOYSA-N 476.389 4.189 0 50 JIAA CC[C@H](C(=O)NC[C@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607595 SWEFHRFCHPMYMG-WCQYABFASA-N 451.415 4.010 0 50 JIAA CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)ncc2I)CC1 114233727 IWWLTOAYUKSNCC-UHFFFAOYSA-N 451.736 4.399 0 50 JIAA O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239403334 RUDNQOKDQKEMBZ-QPOHIBMRSA-N 499.792 4.459 0 50 JIAA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4cccc(C(N)=O)c4)cc3)C2)cc1 1435052764 KXSJYBMHCRXZBJ-OAQYLSRUSA-N 457.530 4.377 0 50 JIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](N4CCCC4=O)C3)c12 1875318507 PXHZLURCTMBCSS-MRXNPFEDSA-N 458.440 4.054 0 50 JIAA O=C(O)c1cc(C(=O)N(Cc2ccc(F)cc2)Cc2cn(CCc3ccccc3)nn2)cs1 1875326334 GQFIZEUTOANZHC-UHFFFAOYSA-N 464.522 4.262 0 50 JIAA Cc1cc(-c2cn(Cc3ccoc3C(=O)O)nn2)cnc1C(=O)N1CCC[C@H]1CC1CCCC1 1875355129 AZKGCGJYYLUYFS-FQEVSTJZSA-N 463.538 4.173 0 50 JIAA COc1ccc(Br)c2c1CCN([C@@H]1CCN(c3ccccc3OC(F)F)C1=O)C2 2325828441 HIGSJCCWQPPVBT-QGZVFWFLSA-N 467.310 4.223 0 50 JIAA Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 884678 LXSVPCRFEUCQFU-NVXWUHKLSA-N 452.868 4.169 0 50 JIAA Cc1nn(CCCNC(=O)[C@@H](C)n2nc(C(F)F)c(Cl)c2C)c(C)c1Br 2782059 FVZBMOJFAAASEY-LLVKDONJSA-N 452.731 4.126 0 50 JIAA CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 2889357 KLIAOLHUSDGQOX-UHFFFAOYSA-N 466.559 4.444 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nc(O)cc(CSc3ccc(C)cc3)n2)nc1C 9354488 UOHSOHFTFVVLIN-UHFFFAOYSA-N 490.632 4.455 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)c2c(c1)ncn2CCc1ccccc1 11791481 HSBNFSQQAJOFRQ-SFHVURJKSA-N 474.536 4.494 0 50 JIAA CCCC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]31)C2 11964393 AEWXPRXIBZGPIM-HXCFNDETSA-N 495.645 4.306 0 50 JIAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCCCCC2)c1=O 11997199 JMERPWDPWUSSLQ-QFIPXVFZSA-N 479.621 4.326 0 50 JIAA O=C(CCc1c[nH]c2ccccc12)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 12200786 GLCAMAMUWFGEOD-UHFFFAOYSA-N 495.627 4.239 0 50 JIAA O=C(Cn1cc(NC(=O)CCC(=O)c2ccccc2)cn1)NCC(c1ccccc1)c1ccccc1 12245334 ODTDZMNBHVITLN-UHFFFAOYSA-N 480.568 4.433 0 50 JIAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@H](C)O[C@H](C)C5)cc4c3)CC2)c1 12456994 ZZQGPGCEWIHZHD-OYRHEFFESA-N 462.590 4.474 0 50 JIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccco3)cc12 14750539 WOKGKISGLAXKSJ-CRAIPNDOSA-N 454.527 4.192 0 50 JIAA COc1ccc(CCN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)cc1OC 14971853 JIWJDTUVUFKRNY-HXUWFJFHSA-N 475.614 4.213 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)Cc3ccsc3)cc12 14977369 UQQVAMWSDNFUGK-LJQANCHMSA-N 469.607 4.130 0 50 JIAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1ccc(OC)c(C)c1C)CC2 23130057 OPGUHLMHSMSBQH-UHFFFAOYSA-N 494.563 4.037 0 50 JIAA O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(CCCOc2ccccc2Cl)CC1 35900094 FDPPFJIHYZNGCE-UHFFFAOYSA-N 463.814 4.422 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 43756662 GIPSNNUWHXHCJK-KZVLXBEFSA-N 490.625 4.104 0 50 JIAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101227965 RIJARNUZIJTVTO-FTRWYGJKSA-N 452.498 4.206 0 50 JIAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@@H]45)[C@H]3C2=O)cc1 252430804 LCRTZITZJGNXKP-LPSPBKCASA-N 485.323 4.093 0 50 JIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(-c3cn4c(n3)CCCC4)c2)C1=O 917497596 SPYQRUOTLHORLF-GDLZYMKVSA-N 493.567 4.445 0 50 JIAA C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCC(CN5C(=O)c6ccccc6C5=O)CC4)cc3c2C1 1319301484 SISFZPSAVINUBG-QGZVFWFLSA-N 455.558 4.441 0 50 JIAA COC(=O)[C@](C)(NC(=O)[C@@H](C)n1cc(-c2ccc(Cl)cc2F)nn1)c1ccc(Cl)cc1 1875340695 NGUTVWDGLSKIAK-XUSGNXJCSA-N 465.312 4.157 0 50 JIAA O=C(Cc1ccc(OCc2ccccn2)cc1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 1875351271 PSZVIGNSPWFBKL-UHFFFAOYSA-N 471.513 4.060 0 50 JIAA CC(C)(C)c1nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cn4ccsc4n3)cc2s1 2325824266 WLKKDFQKCCLYPD-KRWDZBQOSA-N 467.620 4.475 0 50 JIAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 836739 GHWDJAQDTMHZIX-KRWDZBQOSA-N 474.797 4.194 0 50 JIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 1151025 QPLLXSATQKGMLN-UHFFFAOYSA-N 467.366 4.051 0 50 JIAA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 2064796 VXEQDUWQNLBTQW-LJQANCHMSA-N 468.575 4.085 0 50 JIAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)Nc3ccc4c(c3)OCO4)cc2)n1 11871646 KZHXSBCENWPEQA-HSZRJFAPSA-N 486.572 4.158 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1 11969054 CNJOKFCVGADATG-BFDUNJCPSA-N 473.617 4.224 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)CCC(=O)N2)cc1 12054910 SJKLFFBUIZVFNU-WNCULLNHSA-N 460.578 4.297 0 50 JIAA COc1ccc(-n2cc(CNC[C@H]3CC(=O)N(C4CC4)C3)c(-c3ccccc3Cl)n2)cc1 12198720 PALJNJMRWZIZIU-QGZVFWFLSA-N 450.970 4.302 0 50 JIAA COC(=O)c1ccc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)cc1 14955957 ABTYIUQWBDEOGQ-SFHVURJKSA-N 453.491 4.277 0 50 JIAA COCCCNc1ncnc2sc(C(=O)NCc3csc(Cc4ccccc4)n3)c(C)c12 14997098 OPNIBBQZGMOBMG-UHFFFAOYSA-N 467.620 4.425 0 50 JIAA Cc1c(C(=O)N[C@@H](C)Cc2ccsc2)sc2ncnc(N(C)CCc3ccccn3)c12 15006501 DOVAQPYANSEHIE-HNNXBMFYSA-N 451.621 4.496 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1cc(F)ccc1F)CC3 15008219 XKOACUIAMRBDEH-IBGZPJMESA-N 466.557 4.411 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N2CCOCC2)C1 19744484 AZNKHVGJVOKQBU-GOSISDBHSA-N 479.602 4.215 0 50 JIAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccn1 22275956 RHHIIQSSVSYYMF-UHFFFAOYSA-N 483.899 4.266 0 50 JIAA Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 49036447 JYTNQNCOQXFQPK-MRXNPFEDSA-N 450.930 4.111 0 50 JIAA fda CCOC(=O)N1CCN(c2nc3cc4c(cc3cc2CNCc2cccs2)CCC4)CC1 55224862 FKHHWIKTRJZHNK-UHFFFAOYSA-N 450.608 4.353 0 50 JIAA CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 101136711 ICWBPLBETGRFDW-WXIAYYLYSA-N 490.552 4.230 0 50 JIAA CCOc1ccc(CC(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OCC 169753524 NDVXTZOQOAQRDP-NRFANRHFSA-N 466.557 4.341 0 50 JIAA CCOc1ccc([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1 263616192 HNWSZDLDVYXWPG-NRFANRHFSA-N 454.324 4.058 0 50 JIAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)OCCO3 477572495 WEXPVIPJQRWFRU-KXBFYZLASA-N 450.510 4.438 0 50 JIAA C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N(Cc1ccc3[nH]ccc3c1)Cc1cccs1)C2=O 1875322098 IEMCKQLGEHQINE-GKVSMKOHSA-N 464.591 4.259 0 50 JIAA Cc1ccc(C2(CNC(=O)N=c3ccn([C@H]4CCN(C(=O)OC(C)(C)C)C4)[nH]3)CCC2)cc1C 1875327156 SISVTKSWZQGENA-NRFANRHFSA-N 467.614 4.347 0 50 JIAA Clc1ccc(CN2CCC(N=c3nc[nH]n4c(Br)ccc34)CC2)cc1Cl 1875380801 AIHUNPFUJAJVJO-UHFFFAOYSA-N 455.187 4.297 0 50 JIAA COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Br)cc2C(C)C)Cc2ccccc21 2325819002 MBSQBTSJNZTNDN-SFHVURJKSA-N 452.370 4.034 0 50 JIAA O=C(NC1CC1)c1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1 2325820270 LAMMKPVZRSQJOR-UHFFFAOYSA-N 453.391 4.329 0 50 JIAA O=S(=O)(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 687769 UKFYSZCMNWMASW-UHFFFAOYSA-N 473.395 4.112 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 869506 WWLBYBOEIYYGSW-UHFFFAOYSA-N 488.949 4.301 0 50 JIAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC2CCCC2)c(OC)c1 1126887 FOGDUFOESSSHNB-HSZRJFAPSA-N 495.601 4.235 0 50 JIAA COC(=O)c1cc(=O)n(CCc2ccccc2F)/c(=N/c2cccc(C(F)(F)F)c2)s1 1424181 DXTYCIJGVLZVNC-QOMWVZHYSA-N 452.429 4.329 0 50 JIAA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc2c(c1)OCO2 1460092 SWPLXVNHYBUZQW-NFKSOIJDSA-N 495.572 4.294 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2N)cc1OC 2409125 PWULLSQEMUFSED-UHFFFAOYSA-N 477.546 4.199 0 50 JIAA CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1 2735003 MTSLTOJPQQXELF-KRWDZBQOSA-N 451.548 4.268 0 50 JIAA Cc1c(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cnn1C 2776074 DPZVKMNSMQQAJX-WBVHZDCISA-N 452.868 4.169 0 50 JIAA O=C(Nc1ccc2c(c1)OCCO2)c1ccn(COc2ccc(Br)cc2Cl)n1 2798140 BHQNLCHVSCOMOF-UHFFFAOYSA-N 464.703 4.359 0 50 JIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCn1cc(Br)cn1 2857643 BJBTXNONMXTWES-UHFFFAOYSA-N 493.452 4.461 0 50 JIAA c1cncc(OC2CCN(Cc3ccc4c(c3)CN(Cc3ccc5c(c3)OCCO5)CCO4)CC2)c1 11996359 QAVQZWCEHKZKMB-UHFFFAOYSA-N 487.600 4.291 0 50 JIAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N2CC[C@@H](c3ccccc3Cl)C2)c1 12038483 NHUYATXAYTZBNB-LJQANCHMSA-N 466.969 4.133 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)c(C)c1 12038730 JRKWMZXDARPAFH-NDEPHWFRSA-N 479.596 4.484 0 50 JIAA Cc1ncc2c(c1CNC(=O)CN1CCCCC1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)C2 12051196 IGJTZPVIXMNIOD-UHFFFAOYSA-N 482.628 4.358 0 50 JIAA CC1(C)C[C@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)CCO1 12148853 PJDMQROUGCQNPD-JOCHJYFZSA-N 481.612 4.074 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](COc4ccc(F)cc4)C3)CCC(=O)N2)cc1OC 12150715 PHBOIDCNHWWBMJ-PIKZIKFNSA-N 498.595 4.132 0 50 JIAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H]4CCCCCN4C)c(C)o3)cc2)o1 12198364 KJLUICRLKFQTRS-QFIPXVFZSA-N 480.565 4.132 0 50 JIAA CN(C)CCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14535946 DSGXSGAHQAAVDS-LOSJGSFVSA-N 490.623 4.124 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC(C)C)cnc2n1CCCc1ccccc1 14747471 FFWXTYCRPXQWJN-LJQANCHMSA-N 464.566 4.251 0 50 JIAA CCC[C@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14879022 DUGKXMGDNBEHGY-NBGIEHNGSA-N 455.624 4.383 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1 20452870 HCBYVDOEQODWRY-UHFFFAOYSA-N 497.618 4.352 0 50 JIAA CC1(C)CC(N(C=O)CCCCCCN(C=O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 34291352 UONLDZHKYCFZRW-UHFFFAOYSA-N 450.712 4.082 0 50 JIAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@H]4[C@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 242548093 LCJGVSFMDQXVDC-KCTOQSPQSA-N 471.682 4.457 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 247919279 NUPSAUAXFWWNEM-CWTOASCOSA-N 494.547 4.098 0 50 JIAA COc1cccc2c1ccn2CCNC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C 263585252 GTCUXVXIFRJPBW-QFIPXVFZSA-N 490.604 4.394 0 50 JIAA biogenic O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)c1ncnc2c1c(Br)cn2C1CC1 2325877541 TVBPJDVYLWRDJO-HNNXBMFYSA-N 485.363 4.169 0 50 JIAA Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(=O)n(-c2ccccc2)n1C 919612 OZUYTOHEESBMNH-YJBOKZPZSA-N 486.454 4.187 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1OC 1064490 CWOXQRXLHDQZKR-UHFFFAOYSA-N 453.486 4.450 0 50 JIAA O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 1162922 BVCYZYYMHFLFIW-UHFFFAOYSA-N 484.537 4.186 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 1164597 CFBLZPYILLUNRC-UHFFFAOYSA-N 466.559 4.314 0 50 JIAA CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc1 2263101 BZMYSCPWAROTJO-VHXPQNKSSA-N 494.576 4.072 0 50 JIAA COc1ccc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)c3ccccc3n2)cc1OC 8396754 NGLWWWGKYIVQNW-UHFFFAOYSA-N 477.542 4.127 0 50 JIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H]1c1ccc(Br)cc1 8425770 XYXFTTCWUASWPB-JFNLIGNMSA-N 483.399 4.172 0 50 JIAA Cc1cc(Cl)ccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 9373574 UJSYIVLQYZONQZ-UHFFFAOYSA-N 484.021 4.193 0 50 JIAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCC(c2ccccc2)CC1 11790990 RYLNIBOWLKHDSB-GDLZYMKVSA-N 485.559 4.214 0 50 JIAA CN1C(=O)C[C@](CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)(c2ccc(-c3ccccc3)cc2)C1=O 11840641 JXIZUYAOZGXMFF-ZFGFKXROSA-N 456.586 4.407 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)[C@@H]3CC34CCCC4)nc3ccccc23)CC1 12078193 WUHISCLNCZNIQM-NRFANRHFSA-N 471.605 4.162 0 50 JIAA COc1cccc(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)c1 12165667 SQOPGRXDKHQHON-NDEPHWFRSA-N 462.590 4.321 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1csc(C(C)=O)c1)CC2 14535659 BTGNFXCVSNGGAT-UHFFFAOYSA-N 465.575 4.155 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCCc3ccccc3C(F)(F)F)CCC(=O)N2)cc1OC 14954615 MSXKAEOMBJXDGT-XMMPIXPASA-N 478.511 4.053 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)CC(=O)N(C2CCCC2)C1=O 14996005 APQWHEJXGDMIHI-OLILMLBXSA-N 490.600 4.315 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 16700406 WAHJZFKIBPMNQX-OBXYEHHASA-N 473.019 4.149 0 50 JIAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1 64859542 OCNSAYQJDKJOLH-AURHPGDUSA-N 467.002 4.062 0 50 JIAA in-vitro CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226838192 MGFLACISZZXVIX-JTKRFKOTSA-N 458.514 4.449 0 50 JIAA CC(C)[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)c1nc2ccccc2n1C(C)C 334161459 CHIDSYAHZHNHSA-QTPAZIJBSA-N 457.644 4.156 0 50 JIAA Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(-c4nc5c(F)cccc5[nH]4)cc3)C2=O)cc1 730763663 XNEUQVDFAFUFRR-AREMUKBSSA-N 471.492 4.083 0 50 JIAA O=c1c(Cl)c(NCc2ccc(-n3cnc4ccccc43)nc2)cnn1-c1nc2ccccc2[nH]1 1318053285 RCLLTTGDOJWLKH-UHFFFAOYSA-N 468.908 4.108 0 50 JIAA COc1ccc([C@@H](CN(C)C)NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 2325850103 LXZGPPROEZTCEG-OAQYLSRUSA-N 467.957 4.420 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 784185 BRCDZIAYYNJCGE-UHFFFAOYSA-N 466.559 4.163 0 50 JIAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1139450 KTRPCZBUJRLFGG-IBGZPJMESA-N 479.602 4.433 0 50 JIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)cc1 1187751 OTYJSLOGJZQNOF-HNNXBMFYSA-N 450.750 4.247 0 50 JIAA Cc1nn(C)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1Br 2112692 JTDOEZURIXNODY-UHFFFAOYSA-N 492.246 4.300 0 50 JIAA CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1 2400945 GJQMDESNCRSPSW-UHFFFAOYSA-N 472.393 4.119 0 50 JIAA biogenic Cc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 2990823 HXSIZEOGQLCMAK-UHFFFAOYSA-N 454.617 4.483 0 50 JIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)Cc2ccccc2F)CC1 11956466 JELVRZZQXHUTDP-UHFFFAOYSA-N 451.502 4.081 0 50 JIAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc(C(C)(C)C)cc2)C3)n(C)n1 11973795 LYZCMIPXICCRDN-UHFFFAOYSA-N 473.621 4.112 0 50 JIAA Cc1cc(=O)c(C(=O)NCc2nccs2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 11995890 OWGRPULUQPKDPH-OAQYLSRUSA-N 460.584 4.317 0 50 JIAA Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2 12244024 DIJKPGCNZHGXOA-UHFFFAOYSA-N 474.634 4.334 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2cccs2)CC1 12451545 REABLYNIAHGYHR-NFPSEPLVSA-N 462.619 4.117 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@@H](C)c3ccccc3)cnc21 14531387 PTRSJMQTFRMUEI-AEFFLSMTSA-N 450.539 4.033 0 50 JIAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 14887422 OVPZKWZIQZSZAX-OYLFLEFRSA-N 478.570 4.029 0 50 JIAA COc1ccc(CC(=O)Nc2ccc(N3CCC(N[C@H]4CCOC(C)(C)C4)CC3)cc2)cc1 14982919 RNHUTFILUXJSSZ-QHCPKHFHSA-N 451.611 4.392 0 50 JIAA O=C(c1scc2c1CCCC2)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 19838100 XZQPTSMPKGXODE-XMMPIXPASA-N 495.664 4.353 0 50 JIAA COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCc1ccccc1 19889241 AFWHSHJDGVJRCH-UHFFFAOYSA-N 466.603 4.089 0 50 JIAA Cc1c(C(=O)Nc2ccc(CCN3CCC(C(N)=O)CC3)cc2)oc2ccc(Br)cc12 110157522 MMSYXJNKEDJIHZ-UHFFFAOYSA-N 484.394 4.496 0 50 JIAA COC(=O)c1nc(NC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)sc1C(C)C 252474703 KNDSLDLCZNAXPK-WKILWMFISA-N 468.579 4.208 0 50 JIAA CCOC(=O)c1sc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)nc1C 263586644 WKOCLGGHVMHLHA-KRWDZBQOSA-N 486.594 4.194 0 50 JIAA biogenic CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)NC1CC1)C(C)C 888088540 FJBOJGLFSGKJCL-VWLOTQADSA-N 474.609 4.356 0 50 JIAA COc1cc(C(=O)O[C@@H]2CCN(c3cccc(Br)c3)C2=O)cc(OC)c1OC(F)F 2325873317 CWNPNNPUJALOIG-CQSZACIVSA-N 486.265 4.030 0 50 JIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)c(OC)c1 11842190 IZEMYNSIVQDGOW-INIZCTEOSA-N 450.501 4.430 0 50 JIAA COc1cccc(OC[C@@H](O)CNC2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)c1 14980650 AMEPSFIGDIGKKP-QHCPKHFHSA-N 493.579 4.085 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@@H]12 239386705 QBMOWYYXFKRTOK-JVRBIKQJSA-N 484.986 4.361 0 50 JIAA CCn1c([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)nc2ccccc21 249701296 YJERGXFPCLBVEJ-QZTJIDSGSA-N 454.596 4.110 0 50 JIAA COCCn1ccc2c(OCC(=O)NCC3(Cc4nnc5ccccn45)CCCCC3)cccc21 263588434 UESKTBGICHAHGT-UHFFFAOYSA-N 475.593 4.019 0 50 JIAA COc1ccc(-c2nn3ccn(Cc4nc(-c5ccccc5Cl)oc4C)c(=O)c3c2CO)cc1 263618970 WHKLURFNJNPYJU-UHFFFAOYSA-N 476.920 4.329 0 50 JIAA CC(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)no1 904642020 IVODHBYDLPYYEB-VWLOTQADSA-N 498.562 4.243 0 50 JIAA CCCn1c(=O)nc(O)c2c(C(=O)Nc3ccc(Cl)c(NC(=O)C4CC4)c3)cc(C3CC3)nc21 1875333702 IMRPAUBSGIWLFD-UHFFFAOYSA-N 481.940 4.039 0 50 JIAA C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CCSCCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 2325727087 AENAWUKKPHJFDI-QZTJIDSGSA-N 494.617 4.028 0 50 JIAA O=C(N[C@@H](CCc1ccc(F)c(F)c1)c1ccc(Cl)c(F)c1)c1nc(O)nc(O)c1F 2325877260 NKINDXTXZBNZOF-HNNXBMFYSA-N 455.795 4.202 0 50 JIAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1 780358 LWGWUCIEISGMHO-XMMPIXPASA-N 450.560 4.066 0 50 JIAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2)cc1 983108 NTQKCBWREMZUDV-UHFFFAOYSA-N 477.586 4.308 0 50 JIAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CCCC2 9130322 ULZZVCGHDNJSKX-DOMZBBRYSA-N 479.484 4.428 0 50 JIAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O 9262580 ITKBXAIHQXETHP-NNLQFVHNSA-N 475.906 4.215 0 50 JIAA Cc1cc(C(=O)N2CCC(n3c([C@@H]4CCCO4)nc4cc(C(F)(F)F)ccc43)CC2)n(C)n1 12150091 HVIOOFBJNOKURN-FQEVSTJZSA-N 461.488 4.426 0 50 JIAA C[C@H](Cc1cncs1)NC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 12244902 PTKFTHXXHNJLCN-GOSISDBHSA-N 456.637 4.134 0 50 JIAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCCC3)cnc2n1CCc1ccccc1 14542594 UXSZAGBAMGMNAN-LJQANCHMSA-N 476.577 4.395 0 50 JIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@@H](C)CSC)CC2 14740818 IJNBIGCZNMEVHT-FQEVSTJZSA-N 469.651 4.227 0 50 JIAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)c3C)n2)c1 14993983 SIKQQWAOJVXUST-JXMROGBWSA-N 494.599 4.118 0 50 JIAA CCCN1CCC(N2C[C@H](NCc3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)NC(C)C)CC1 20452187 PSRJMPHYZDIHLT-IAPPQJPRSA-N 462.682 4.285 0 50 JIAA Cc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)cc1 25783617 HWQUJYDNFUHVFV-UHFFFAOYSA-N 456.571 4.236 0 50 JIAA COC(=O)C[C@H](c1ccc(OC)cc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217820685 RJMSUJXITXSBQX-HXUWFJFHSA-N 450.535 4.101 0 50 JIAA biogenic COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)O[C@H]23)cc1 228897352 QGMOSTNSEFFSBF-LHPGEAEKSA-N 462.498 4.396 0 50 JIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 253387395 LYXSFLCWFCQCPE-WQDYTSBFSA-N 481.662 4.110 0 50 JIAA Cc1cccc(O[C@@H](C)c2nnc(N3CCC(CC(N)=O)CC3)n2CCC[C@H]2CCCCO2)c1C 1289108355 YHWNIWDWKJQACZ-JTHBVZDNSA-N 483.657 4.476 0 50 JIAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 622504 VFBCVZPRIVFGPB-UHFFFAOYSA-N 469.910 4.147 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 710812 PGAIMZCIZZERBC-UHFFFAOYSA-N 472.950 4.351 0 50 JIAA CCOC(=O)c1sc(N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 822184 XLYUAAZEZNTDOF-MRXNPFEDSA-N 473.806 4.290 0 50 JIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cc(OC)c(OC)cc1OC 1148384 KAWGABGJHAKJFZ-UHFFFAOYSA-N 499.535 4.345 0 50 JIAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 1297465 BCZUERPTYMZPKK-UHFFFAOYSA-N 465.922 4.442 0 50 JIAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(I)c1O 2849456 VKRDLPNVSNAQKU-UHFFFAOYSA-N 468.316 4.239 0 50 JIAA CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 9261041 CDNQRAPZXUDJBQ-UOEVCUDDSA-N 498.557 4.009 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)Cc3ccccc3OC)cnc2n1C 14536637 YBJHDHQYDDPAQV-OAHLLOKOSA-N 462.506 4.257 0 50 JIAA CCN1C(=O)C[C@@](CC(=O)N(C)Cc2nc3c(s2)CCCC3)(c2cccc(C(F)(F)F)c2)C1=O 14884630 QIWATBMPLCKVLW-QHCPKHFHSA-N 493.551 4.106 0 50 JIAA O=C(CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1)OCc1ccccc1 15746202 MTKQLRNIBGKCST-HAVVHWLPSA-N 462.933 4.361 0 50 JIAA C[C@H](Cc1ccccc1F)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N2CCCC2)c1 19740913 LJGKLJVDZCQVGY-LJQANCHMSA-N 460.553 4.430 0 50 JIAA CC(C)N(C)c1ccc(NC(=O)COCC(=O)Nc2ccc(N(C)C(C)C)c(F)c2)cc1F 916433120 HTHVFEGFBOJXBL-UHFFFAOYSA-N 462.541 4.248 0 50 JIAA Cc1ccc([C@@H](NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C2CC2)cc1 919355632 QBCIYARSWWYRPA-HSZRJFAPSA-N 484.599 4.282 0 50 JIAA CN1C(=O)C(F)=C[C@@]2(C)[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)NCc3nc4cccnc4[nH]3)CC[C@H]12 1775953640 GBEUKTWTUSPHEE-XPYZQWBQSA-N 479.600 4.127 0 50 JIAA Cc1cc(Br)cc(C)c1N1CCC[C@H](Nc2ncc(F)c(=NCC(F)F)[nH]2)C1 1875334857 IEZHWIIUAMMPIN-AWEZNQCLSA-N 458.326 4.175 0 50 JIAA COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 670187 ZLFUNQYSVPBXBS-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1014980 DSCIQUXWWSKYDV-UHFFFAOYSA-N 462.930 4.317 0 50 JIAA CCn1c2ccccc2c2cc(NC(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)ccc21 2856701 YGXKNORWLXBBCJ-XMMPIXPASA-N 475.570 4.441 0 50 JIAA CN(c1ccccc1)c1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccnn4C)O3)CC2)cc1 11785463 PEUISFGTNCEVTE-RUZDIDTESA-N 473.621 4.132 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)CC3CCCCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11880523 KJMGPNFYKHIXCO-AREMUKBSSA-N 480.653 4.321 0 50 JIAA O=C1c2cccc(N3CCN([C@@H]4CCc5ccccc5C4)CC3)c2C(=O)N1CCc1ccccc1F 12242796 DDPLZJSCZLBPGG-XMMPIXPASA-N 483.587 4.344 0 50 JIAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 12511529 WAYQZXLZQXRXIP-UHFFFAOYSA-N 455.558 4.133 0 50 JIAA CC(C)Cn1cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1 14979987 CFXHKNWBGBQCOE-FQEVSTJZSA-N 467.488 4.147 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 14996698 KPGIAJBSCFCLNL-UHFFFAOYSA-N 488.636 4.118 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(OCC)c(OC)cc1Br 15857109 IOLBULKGAWKCNC-FQEVSTJZSA-N 475.339 4.185 0 50 JIAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCOCC2)o1 20418559 YUWBTMNOKFWRNA-UHFFFAOYSA-N 475.998 4.270 0 50 JIAA CC(C)CCN1CC[C@H]2[C@@H](CCCN2C(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)C1 43641417 GDAUVUONALRJHN-CUBQBAPOSA-N 486.660 4.346 0 50 JIAA CCOc1cc(CN2C[C@H](NC(=O)c3ccccc3-c3ccccc3)C[C@H]2C(=O)OC)ccc1O 55052896 YQDLSTRNTHWBNC-QPPBQGQZSA-N 474.557 4.004 0 50 JIAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2C(=O)O)C(Cl)(Cl)Cl)c1 836749 CAAQAQBVYIRBEH-INIZCTEOSA-N 460.770 4.106 0 50 JIAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 1149600 ISKGCHSMDVZZAQ-UHFFFAOYSA-N 452.532 4.000 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)cc1Cl 1157332 OHZRFMNKSPYKFA-UHFFFAOYSA-N 466.893 4.461 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)Nc1cccc(F)c1 1160773 ZLBAJYOKLHEUPX-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA COc1ccc(C(=C(CC(=O)O)C(=O)OC(C)(C)C)c2ccc(OC)c(OC)c2)cc1OC 1704068 KDOOTBVGLIMDKO-UHFFFAOYSA-N 458.507 4.339 0 50 JIAA Cc1nc2sccn2c1CN1CCC([C@H](Cc2ccccc2)N(C)C(=O)C2CCOCC2)CC1 11789830 XZVWFTSLDMLOAI-DEOSSOPVSA-N 480.678 4.413 0 50 JIAA COc1cc(CNC2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc(OC)c1OC 11913223 HDYXOXHFBSBGKZ-UHFFFAOYSA-N 467.610 4.143 0 50 JIAA CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13746553 DZLHQPQPAMJGMN-UHFFFAOYSA-N 480.428 4.186 0 50 JIAA CC(C)c1c(C(=O)N2CCN(C3CCCC3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 14989997 OZXZETQJKFEEER-UHFFFAOYSA-N 462.573 4.292 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(CCCc4ccccc4)CC3)c2C1=O 14996107 MSFKGLIREBQZPC-IBGZPJMESA-N 460.603 4.255 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)c1 19800355 NCIDACSWNFXXQU-KRWDZBQOSA-N 476.813 4.425 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1 20258318 VELQXGQJGAMNDK-UHFFFAOYSA-N 477.515 4.301 0 50 JIAA CCOc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 22972210 JIGGAPNMGPXWLO-AREMUKBSSA-N 469.585 4.124 0 50 JIAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)c1 101268023 SAUBBCXGPBQBGT-TZRRMPRUSA-N 494.931 4.417 0 50 JIAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)c1 101268024 SAUBBCXGPBQBGT-WXFUMESZSA-N 494.931 4.417 0 50 JIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(F)c(C)c5)CC4)c3CO2)cc1 169758797 ZQTIPKVMBVLLOJ-DEOSSOPVSA-N 492.551 4.102 0 50 JIAA COc1cccc2c1CCc1c(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)n[nH]c1-2 1775972272 WBLRJTBEQVRWIU-OAQYLSRUSA-N 492.579 4.354 0 50 JIAA Cc1ccc(-c2nnc(-c3ccc(C(=O)NCc4ccc(N5CCNC5=O)cc4)cc3)o2)cc1 1875329581 DNZJKPYABVRQPT-UHFFFAOYSA-N 453.502 4.172 0 50 JIAA COC(=O)c1sccc1C(=O)N(C)Cc1ccccc1CNC(=O)c1cc2c(s1)CCC2 1875343525 MFFCTKNRDSDHMJ-UHFFFAOYSA-N 468.600 4.287 0 50 JIAA COC(=O)[C@@H](Cc1ccc(O)c(OC)c1)NC(=O)c1sc(-c2cccc(Cl)c2)nc1C 2325826840 OAXIQENZZHALRS-MRXNPFEDSA-N 460.939 4.000 0 50 JIAA CCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)n1 920005 WUAZRDCRKQYQNN-UHFFFAOYSA-N 495.527 4.113 0 50 JIAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1 1120147 NSGYKAOWAPIHDQ-UHFFFAOYSA-N 450.358 4.179 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(C)cc1 1140294 NGICLWDDVXWPTI-UHFFFAOYSA-N 480.586 4.486 0 50 JIAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc4ccccc34)cc2)nc(OC)n1 1174529 LBKQLXLAIXLABO-XNTDXEJSSA-N 490.541 4.100 0 50 JIAA Cc1nn(CCCn2c(SCC(=O)Nc3ccccc3)nc3ccccc3c2=O)cc1Cl 2733603 NJAADJJLTFLDEL-UHFFFAOYSA-N 467.982 4.376 0 50 JIAA O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2781518 BQHHHTHAMHMAMZ-UHFFFAOYSA-N 468.430 4.457 0 50 JIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nc5c6cnn(C)c6ncn5n4)cc3N2)cc1C 2802755 LWWOGJVSBRHTJH-DOTOQJQBSA-N 467.459 4.152 0 50 JIAA CCOP(=O)(NC(NNC(=S)Nc1ccccc1)(C(F)(F)F)C(F)(F)F)OCC 3878817 GWBVENURZZZPIO-UHFFFAOYSA-N 468.360 4.069 0 50 JIAA CCOC(=O)c1c(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)sc2c1CCCC2 8432985 PECIZZJRMDJLMO-UHFFFAOYSA-N 462.527 4.192 0 50 JIAA COc1ccccc1NC(=O)[C@H](CCSC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9201712 DTYMJCVMGBCBMX-INIZCTEOSA-N 453.347 4.358 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)NCc2cccc(F)c2)c2c(c1)nc(-c1ccccc1)n2C 11790005 VXQNUNCUJXYLFB-UHFFFAOYSA-N 466.538 4.071 0 50 JIAA COc1cccc2c1OCCCN(C(=O)c1sc3ncnc(NCc4ccccn4)c3c1C)C2 12078026 CLKSVKPKVPKDRP-UHFFFAOYSA-N 475.574 4.440 0 50 JIAA O=C(c1cnn2cccnc12)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12217599 DKHGQUTWDWBWJW-NRFANRHFSA-N 462.575 4.234 0 50 JIAA O=C1CN(C(=O)c2csc3c2CCCC3)C[C@H](OCc2ccccn2)CN1Cc1ccccc1 14541397 WKDUITJBCCMKQJ-JOCHJYFZSA-N 475.614 4.092 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1 14975465 MPSVYOGVDGFYBW-NRFANRHFSA-N 489.601 4.491 0 50 JIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(O)cc2)cc1OC 263584988 CUDWQYMMQSMPBS-INIZCTEOSA-N 460.438 4.329 0 50 JIAA biogenic Cc1nc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)cs1 299791931 DMKLVAOZRPNZGS-UHFFFAOYSA-N 456.575 4.390 0 50 JIAA Cc1ccc(C2=NN(C(=O)COC(=O)CCc3c(C)nc4ccnn4c3C)[C@@H](c3ccco3)C2)cc1 919484142 HITNYGIWGKXAAR-HSZRJFAPSA-N 485.544 4.101 0 50 JIAA CC(C)C[N@@]1C[C@@H]1COc1c(I)cccc1-c1nc(-c2ccncc2)no1 1875320373 APAZZCOKZPUNHA-BZQUYTCOSA-N 476.318 4.122 0 50 JIAA CCN(Cc1cn(Cc2ccoc2C(=O)O)nn1)C(=O)CSc1ccc2c3c(cccc13)CC2 1875357039 YQGJVOOMZCQGGQ-UHFFFAOYSA-N 476.558 4.010 0 50 JIAA O[C@H](c1nnc(N2CCC[C@@H]3O[C@H](c4ccccc4)C[C@@H]32)n1C[C@H]1CCCO1)C1CCCC1 2325840200 SYDXIFUOUWMCDD-DFWAIWNTSA-N 452.599 4.180 0 50 JIAA CCc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)cc2Cl)cc1 1424446 GSWHYRKVXXWAHX-HNNXBMFYSA-N 457.379 4.265 0 50 JIAA CSCC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2071996 UYFYJIGZMCWNRU-KRWDZBQOSA-N 466.342 4.137 0 50 JIAA COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2ccc(OC)cc2)cc1 3005776 FHHJCSLNZIJSRB-VWLOTQADSA-N 477.557 4.469 0 50 JIAA COCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 6459870 MTMFELUKTNVWSJ-UHFFFAOYSA-N 452.561 4.232 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1 8589930 GZXYRBWTHYCIJA-DEOSSOPVSA-N 450.332 4.499 0 50 JIAA COc1ccc(CNC(=O)c2cc(NCc3cccs3)cc(S(=O)(=O)N3CCCC3)c2)cc1 14753931 YERHRHZKHSRVIY-UHFFFAOYSA-N 485.631 4.083 0 50 JIAA COc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 16115543 ZLMGSULEOPWQBC-SXGWCWSVSA-N 498.991 4.404 0 50 JIAA COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 19836773 HAMFLRMTOJXKAB-RUZDIDTESA-N 475.637 4.162 0 50 JIAA NC(=O)[C@@H]1CCCN(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)C1 39455574 BMGDFANPXOHSPS-HSZRJFAPSA-N 462.638 4.204 0 50 JIAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccnc1 64084064 ZWICKJIYDFSWJJ-RPWUZVMVSA-N 453.558 4.454 0 50 JIAA CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)NCc1ccc(COCC(F)(F)F)cc1 165947765 YPWASGRARTZGJS-UHFFFAOYSA-N 471.907 4.267 0 50 JIAA O=C(NC1CCCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758674 ITZAQQSKPCADGB-DEOSSOPVSA-N 464.610 4.236 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccco1 239386706 QBMOWYYXFKRTOK-ZLAVIKKFSA-N 484.986 4.361 0 50 JIAA COc1cc2c(cc1OC)[C@H]1C[C@@H](C[C@H]3CCCCN31)OC(=O)C[C@@H](O)c1ccc(O)c-2c1 257382998 AZYBQXPITOLDBL-NTWJOZFCSA-N 453.535 4.115 0 50 JIAA CN1CCCC[C@H](c2nc(-c3ccc(N4CCCC4)cn3)nn2Cc2ccc3ccccc3n2)C1=O 1875347676 CDAMKNZYFIAXRA-HSZRJFAPSA-N 481.604 4.263 0 50 JIAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccs3)C2)c1 1053030 MERHQDJAILWTAP-HXUWFJFHSA-N 475.617 4.050 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2812995 TXUZZXSTHQERTG-SFHVURJKSA-N 482.558 4.449 0 50 JIAA CCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(F)cc2)cc1 2877068 RRSGDVDJCNLCPI-UHFFFAOYSA-N 468.550 4.005 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 2953729 ZRFXLALJOOLUSF-UHFFFAOYSA-N 467.827 4.321 0 50 JIAA CN(C)CC(C)(C)CNC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1 11789153 FGLWKTZZJYEVKS-UHFFFAOYSA-N 495.689 4.483 0 50 JIAA C[C@H](Cc1cncs1)NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1 11912469 NBORUTNXTGTGHR-LJQANCHMSA-N 450.608 4.350 0 50 JIAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)CCn3ccc(C)n3)CC2)n1 12040968 MPIKLKZQGRSGIM-UHFFFAOYSA-N 483.613 4.322 0 50 JIAA COc1cc(Cl)c(CN2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1OC 12166411 HPAGWELKMLMURN-RUZDIDTESA-N 489.975 4.219 0 50 JIAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)CC2 12196174 XYRQRNYHEDDRAY-KHJRNCMUSA-N 460.574 4.242 0 50 JIAA O=C1C[C@@H](c2ccc(F)cc2)c2c(n3c4ccccc4nc3n(Cc3ccc(F)cc3)c2=O)N1 12360476 AXPMFILCHOVXQL-IBGZPJMESA-N 456.452 4.450 0 50 JIAA COCCCN1C(=O)/C(=C/c2ccc(OC)c(CSc3nc(C)cc(C(F)F)n3)c2)NC1=S 13642493 PZGUYTKDMDZDAN-BOPFTXTBSA-N 494.589 4.118 0 50 JIAA Cc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(Cc3ccc4ccccc4c3)C2)cc1 14530450 PGNYVXJKTDMMLO-GGXMVOPNSA-N 471.645 4.235 0 50 JIAA Cc1ccccc1-n1cc(CN(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(C3CCCC3)C2=O)cn1 14881969 SOERBTQRJAZMCC-PMERELPUSA-N 498.627 4.477 0 50 JIAA Cc1cnc(CN[C@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)cn1 14954430 OREBYMGZWLYTGQ-KRWDZBQOSA-N 466.010 4.100 0 50 JIAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 20234447 AEOCWJBJJPOVDQ-UHFFFAOYSA-N 472.994 4.211 0 50 JIAA O=C(COc1ccc(F)cc1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753055 MQNMKKPGTSHMRQ-UHFFFAOYSA-N 473.346 4.096 0 50 JIAA COc1ccc(Br)cc1C=c1sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 254793614 SRVHKPFNFXIUHX-UHFFFAOYSA-N 483.174 4.444 0 50 JIAA O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccc(O[C@H]2CCOC2)cc1)Cc1ccccn1 299792705 FOZVCXLNSGNOHA-DEOSSOPVSA-N 454.530 4.482 0 50 JIAA CCCOc1cccc(-c2cn(CC(F)(F)CCNC(=O)CCOc3cccc(OC)c3)nn2)c1 1875338017 LYSZYITZAOJIRX-UHFFFAOYSA-N 488.535 4.353 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1)c1ccccc1 1076638 BZYSVWDJDSZCQU-OAHLLOKOSA-N 488.949 4.126 0 50 JIAA CC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1149868 BWPUBQFIXKZWFJ-KRWDZBQOSA-N 452.532 4.475 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1 2115570 ILBGNHFLWVTBNM-CVGPFBNFSA-N 490.968 4.322 0 50 JIAA CCC(CC)COC(=O)C1=C(C)NC(=O)C[C@H]1c1cc(OC)c(OC)cc1Br 9560008 KYCAEYOWBVUHCX-HNNXBMFYSA-N 454.361 4.323 0 50 JIAA O=C1N[C@@](c2ccccn2)(C2CCN(C[C@@H]3CC=CCC3)CC2)C(=O)N1CCc1cccs1 11909146 YPWNPPGDTQKWBU-FQRUVTKNSA-N 464.635 4.201 0 50 JIAA CN(C)CCN(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C(=O)c1ccccc1C(F)(F)F 12049063 YSGVXNDFULEFBC-UHFFFAOYSA-N 488.510 4.252 0 50 JIAA O=C(O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccc(Br)cc1 12374774 DSGWBOVAMSMWBG-UHFFFAOYSA-N 454.733 4.439 0 50 JIAA O=c1c(-c2cccc(Cl)c2)cc2c(n1Cc1cccnc1)CCN(Cc1ccc(CO)o1)C2 14533458 VCNBWKLNSTXYPD-UHFFFAOYSA-N 461.949 4.256 0 50 JIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cccc(F)c2)cc1OCC1(C)COC1 14879731 SHUIELVQZJQXLG-BDTMADQZSA-N 469.553 4.471 0 50 JIAA C[C@H](Cc1ccccn1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 14889338 ADJSAANPEQJCIC-JOCHJYFZSA-N 474.624 4.312 0 50 JIAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2 14995080 QNFRBPZEAWGUSD-IBGZPJMESA-N 475.515 4.465 0 50 JIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)Cn2cnc3ccccc32)CC1 20598603 UZIKDPIANVLLHX-MUUNZHRXSA-N 484.648 4.060 0 50 JIAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)ccc2N2CCOCC2)cc1Cl 100838924 NUMXBSRZIHGPDJ-KTIFSJKTSA-N 491.975 4.049 0 50 JIAA COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)c(OC)c1 170618456 IPRGRRKKTJQLDX-FQEVSTJZSA-N 485.587 4.128 0 50 JIAA CC(C)c1csc(CCNC(=O)CC[C@@H]2N=C(O)N(c3cccc4ccccc34)C2=O)n1 252507297 WGNYIJLHLUYHGU-SFHVURJKSA-N 450.564 4.188 0 50 JIAA O=C(NC[C@H](c1ccc(F)cc1)N1CCCC1)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 299789317 ZZMPIVMRXZZMTG-RUZDIDTESA-N 487.535 4.424 0 50 JIAA CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 409413641 DCHHAFMRACMMJM-AQYHYTTBSA-N 490.648 4.047 0 50 JIAA COc1ccc([C@@H](CC(=O)Nc2cc(F)c(F)c(F)c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089967 RTJVHQDSRMUYCH-CQSZACIVSA-N 493.434 4.258 0 50 JIAA COc1cccc(-c2nc(-c3cn(CC(=O)O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526454 HWTINTXQFYMUJP-UHFFFAOYSA-N 471.469 4.426 0 50 JIAA CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 1092938 QRNZHCDBTOWXDC-OGKDHEGQSA-N 479.532 4.428 0 50 JIAA CSc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 1105313 XSEDOVGRPHOUTL-UHFFFAOYSA-N 488.562 4.153 0 50 JIAA COc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 1163036 HUOAEELWIALKLY-UHFFFAOYSA-N 481.412 4.420 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)sc2c1CCC2 2129162 KXCWCCOZLJZROM-UHFFFAOYSA-N 459.549 4.203 0 50 JIAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1F 2887563 UFSNAOOYXJWPCO-ZDUSSCGKSA-N 484.582 4.269 0 50 JIAA O=C(CF)N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2905395 FDUWRHPTGPTHDC-VIFPVBQESA-N 461.095 4.427 0 50 JIAA CCCN(CCC)C(=O)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(C)C 8440931 ALEYJSGKQYGQPA-HSZRJFAPSA-N 453.583 4.351 0 50 JIAA Cc1ccn(CCC(=O)NCc2nc(-c3ccccc3NC(=O)c3cc(C)oc3C)oc2C)n1 11782499 TYMJZVVXOIFMGO-UHFFFAOYSA-N 461.522 4.324 0 50 JIAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)Cc3ccc(N4CCNC4=O)cc3)C2)c1 11909248 CLZLLAFPYJRBOT-QHCPKHFHSA-N 469.589 4.239 0 50 JIAA CCC[C@@]1(C2CCN(Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12206769 UWIPXBMPSCMHQA-SQHAQQRYSA-N 455.643 4.367 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCCc3ccccc3)cnc21 14535732 UTZQIGZJCBIGNK-UHFFFAOYSA-N 486.572 4.305 0 50 JIAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1cccs1)C2)c1ccccc1 15070583 SKTPSGIOYLJCKT-VSFTXHECSA-N 461.587 4.054 0 50 JIAA COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(OC)cc3OC)C2=O)c1 136119164 SAUBBCXGPBQBGT-KMDXXIMOSA-N 494.931 4.417 0 50 JIAA C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)cc1 229630276 URHWUSLTKGCIDY-MPCDZSKCSA-N 478.568 4.247 0 50 JIAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 239274760 AQSXQAZMIKJRGL-LFSCOCTRSA-N 483.373 4.480 0 50 JIAA CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N([C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1 245245228 CFNNVLGMYNIWNT-LOIAUBITSA-N 455.477 4.043 0 50 JIAA C[C@@H](C(=O)Nc1cccc(I)c1)S(=O)(=O)Cc1c(F)cccc1Cl 490731360 ICLOTPSSEPHCQL-JTQLQIEISA-N 481.714 4.026 0 50 JIAA CCCc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(Cn4cccnc4=O)c3)c12 498774010 CMOZJFCYKOEJJG-UHFFFAOYSA-N 455.474 4.293 0 50 JIAA CCN(CC)C(=O)c1ccc(NC(=O)c2cc(C)c(OCC(=O)N3CCCCC3)c(C)c2)cc1 1875313268 OBWHPDBEYYYHDD-UHFFFAOYSA-N 465.594 4.429 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 654612 CLBSULJBGZYOFD-UHFFFAOYSA-N 465.413 4.043 0 50 JIAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2cn3ccsc3n2)CC1 11782570 OCENXFXQVGJTRA-VWLOTQADSA-N 473.646 4.315 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC([C@H](O)Cc3ccccc3)CC2)(Cc2ccc(Cl)cc2)N1 11840532 FSDJDRVWVYIAOH-SHQCIBLASA-N 469.025 4.154 0 50 JIAA O=S(=O)(/C=C/c1ccccc1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 11910086 VASIUJJBHUIVFO-LXGWOEDASA-N 464.587 4.500 0 50 JIAA O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 11911381 GYJKREXLYGUERR-BWKNWUBXSA-N 492.538 4.062 0 50 JIAA COc1cc2c(cc1OC)CN(C1CCN(c3cccc(NC(=O)c4cccnc4)c3)CC1)CC2 12054223 CGFLIQHSEFCEQP-UHFFFAOYSA-N 472.589 4.378 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 12283212 KVRICVKJRWOPRB-SANMLTNESA-N 497.599 4.311 0 50 JIAA O=C(Nc1ccccc1Br)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 13746541 DNWSGVFJHJCKTL-UHFFFAOYSA-N 493.210 4.294 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 14166193 YPKZSRZVVSTWAS-UHFFFAOYSA-N 472.950 4.269 0 50 JIAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)c2cccnc2SC)C3)c2ccc(C)nc12 14536950 RRDYOIGGEFRAIG-UHFFFAOYSA-N 486.597 4.233 0 50 JIAA Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)n1 216292457 ONLGQNURMPRXNY-VAXLJCBTSA-N 460.959 4.341 0 50 JIAA O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 242347008 ZKZPGQFMXONMKY-IRLDBZIGSA-N 456.608 4.254 0 50 JIAA C[C@@H](NC(=O)[C@@H](O)[C@@H](C)NCC1CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1875316569 ZWTNUPMMCLSBHB-GGUMNFRJSA-N 455.574 4.175 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)n1 945519 CVPTURPCJGYDFZ-UHFFFAOYSA-N 451.335 4.453 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(I)cc1 1133631 BHRGTTVXEQMBJF-UHFFFAOYSA-N 499.157 4.003 0 50 JIAA CCOC(=O)C1=C(CNc2ccc(OC(F)(F)F)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 1424171 GXZQZWBDANBQPG-HXUWFJFHSA-N 463.456 4.485 0 50 JIAA O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F 1428174 DLZJORDORSRBIZ-UHFFFAOYSA-N 462.428 4.254 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2nnc(N)s2)cc1 2214735 BXNNOWWWMMFQCK-RTBURBONSA-N 454.602 4.449 0 50 JIAA Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl 2228986 RJWNQMFHXYVWLI-UHFFFAOYSA-N 474.707 4.078 0 50 JIAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)c(OC)c1 2698966 GNZZWPTVAIUVIX-UHFFFAOYSA-N 461.547 4.386 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 2873889 RPRVOBFIXXRNQT-UHFFFAOYSA-N 462.930 4.463 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2980811 ISCJAHABYJLAAT-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)cc1 3051731 YMBVYCPMSSVKMZ-INIZCTEOSA-N 462.786 4.117 0 50 JIAA CN(C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1 14533586 LTPOIIAGTXLTDV-XZOQPEGZSA-N 491.598 4.333 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CC(F)(F)F)cnc21 14536583 KRYZKTKXLOBGHV-HNNXBMFYSA-N 492.498 4.403 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 14881093 XHBKOMRTHXQSMB-UHFFFAOYSA-N 491.632 4.068 0 50 JIAA CC(C)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 14969285 JFLCZPLOMPYDIF-UHFFFAOYSA-N 487.600 4.474 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1OC 16227522 SEVQYFVWBUSQAQ-UHFFFAOYSA-N 466.987 4.001 0 50 JIAA COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19942810 UCNRZVFUVFNSFX-UHFFFAOYSA-N 456.995 4.445 0 50 JIAA CC(C)Oc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 20784624 UGJVOZVTYCGGEA-QHCPKHFHSA-N 450.627 4.210 0 50 JIAA COc1ccc(CN2CCN(CCCOc3cccc4ccccc34)CC2)c(OC)c1OC 22942789 ALFZGIPPCNDUND-UHFFFAOYSA-N 450.579 4.452 0 50 JIAA NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)CC1 229365453 SFWDNUFWROHKSG-RDSGRDTNSA-N 492.570 4.285 0 50 JIAA COc1cc(NC(=O)CN2CCC[C@@H]2[C@H]2CCCN2Cc2ccccc2)c(OC)cc1Cl 247830119 HEAOYAYVMKWMSK-FGZHOGPDSA-N 458.002 4.425 0 50 JIAA COc1cc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)cc(OC)c1OC 263585799 MRXQHBATDSOHNI-IBGZPJMESA-N 483.565 4.279 0 50 JIAA biogenic COc1ccc2c(C)c(CC(=O)N[C@H](CCSC)c3nc4ccccc4[nH]3)c(=O)oc2c1OC 334162186 PBAFRZQNULTGLN-LJQANCHMSA-N 481.574 4.148 0 50 JIAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)OCCO3 477572492 WEXPVIPJQRWFRU-HNAYVOBHSA-N 450.510 4.438 0 50 JIAA COc1ccc([C@H](CC(=O)NCCC(=O)Nc2nccs2)c2ccc3cccnc3c2O)cc1 1776111313 NPMGWPLCPWWXQK-FQEVSTJZSA-N 476.558 4.073 0 50 JIAA CCCCNC(=O)CN1CCN(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 1875306130 UQEGBXXEVRYVQT-UHFFFAOYSA-N 465.704 4.279 0 50 JIAA CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1 780570 NCMHKURODCFHNF-UHFFFAOYSA-N 483.532 4.060 0 50 JIAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccc(F)c2)cc1 1080817 OESVLGBKBJUCDV-JWQCQUIFSA-N 451.494 4.425 0 50 JIAA O=C(COc1ccc(I)cc1)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 1120478 GNOORBKSFYXYKQ-UHFFFAOYSA-N 498.276 4.109 0 50 JIAA O[C@@H](COc1ccc(I)cc1)Cn1c(C(F)(F)F)nc2ccccc21 1154691 RTRCQPUZXNAUGA-GFCCVEGCSA-N 462.209 4.100 0 50 JIAA COc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1Cl 2853095 QDBOVXLEPGCIMU-UHFFFAOYSA-N 481.361 4.462 0 50 JIAA CCOC(=O)[C@@](O)(c1cc(C)c2nc(NC(=O)c3ccc(F)cc3)sc2c1)C(F)(F)F 2872060 ZDBQUDURWABLAI-IBGZPJMESA-N 456.417 4.309 0 50 JIAA COCC1CCN(C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@H]4CCCO4)n(C)c23)CC1 11785176 JXIJDTMZRWBESC-HSZRJFAPSA-N 482.625 4.442 0 50 JIAA CCCCc1nc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)c[nH]1 11789330 VRNSEBKIULZKDR-DEOSSOPVSA-N 464.654 4.219 0 50 JIAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCC(c2ccccc2)CC1 11790991 RYLNIBOWLKHDSB-LJAQVGFWSA-N 485.559 4.214 0 50 JIAA CCn1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c(C)n1 12245409 OZOUMGBQKOHYNM-MHZLTWQESA-N 466.649 4.348 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3cccc(F)c3)cnc21 14537058 JKZKGSMDKFRNIK-UHFFFAOYSA-N 490.535 4.402 0 50 JIAA O=C(O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 247433256 VCXGVYWIXAQPOL-WFDRNDOFSA-N 476.558 4.272 0 50 JIAA COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775971772 MNWUNFIZOSUKIY-IRJFHVNHSA-N 470.573 4.129 0 50 JIAA CC1(C)Cc2c(cnn2-c2ccccc2F)CN(C(=O)N[C@H]2CCCN(C(=O)c3ccccc3)C2)C1 1875281338 IIBRPFZKUCQBLN-QFIPXVFZSA-N 489.595 4.410 0 50 JIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1 1110753 IAPRQGRKGBBFTH-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1 1144152 IGDQCVFMDYULGF-UHFFFAOYSA-N 484.021 4.436 0 50 JIAA Cc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c1 1197019 GAOODBDXGZQANE-UHFFFAOYSA-N 466.378 4.391 0 50 JIAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(Br)cc1 2796669 AHLWUANNJHXPQD-UHFFFAOYSA-N 460.299 4.301 0 50 JIAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 2870507 ZCBOQFSJEKLPGS-UHFFFAOYSA-N 458.923 4.361 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 2881864 JNLXZPQZLVYCFK-UHFFFAOYSA-N 494.997 4.097 0 50 JIAA CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 2888669 DMBUUIWPYMIXEP-OAQYLSRUSA-N 485.585 4.304 0 50 JIAA OC1(c2ccc3c(c2)CN(Cc2cccc4c2OCO4)CCO3)CCN(c2ccccc2F)CC1 11787457 YYVVXLDNEMNRNX-UHFFFAOYSA-N 476.548 4.437 0 50 JIAA COC(C)(C)CNCc1cc2ccc(SC)cc2n(C[C@H]2COc3ccccc3O2)c1=O 11881248 IMBLVHLDDIDGKJ-IBGZPJMESA-N 454.592 4.078 0 50 JIAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 12218318 NZJINUZWENPSKQ-DEOSSOPVSA-N 494.588 4.017 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 12455476 DSRMPBCLRHQRLW-MHZLTWQESA-N 483.616 4.066 0 50 JIAA O=C(NCCOc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14747935 PZTJIIRKLRPPLQ-BJKOFHAPSA-N 489.591 4.140 0 50 JIAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14752582 YQBYRPFUZUFZFE-UTKZUKDTSA-N 464.566 4.394 0 50 JIAA CCc1nc2cc(C(=O)N(CC3CC3)C[C@@H]3CCCO3)cc(NC(=O)c3ccccc3OC)c2n1C 15006490 YFTIONHPTFHZTI-FQEVSTJZSA-N 490.604 4.428 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)NCc2cn3ccccc3n2)C1 20598441 BJSMBVXKSDNSNW-SFHVURJKSA-N 489.601 4.167 0 50 JIAA CCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 101087214 JXOQCTKJDHUYRE-HOIFWPIMSA-N 462.999 4.239 0 50 JIAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 245312840 XVMJVXLULUFIIB-UARRHKHWSA-N 468.534 4.349 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2[nH]1 248230537 KSFPVYPKXUIIFG-HXUWFJFHSA-N 460.987 4.273 0 50 JIAA O=C(NC[C@@H](CO)Cc1ccc(C(F)(F)F)cc1)c1ccc(=O)n(Cc2ccccc2Cl)c1 1875279424 DHDBYFVIPMTUOV-KRWDZBQOSA-N 478.898 4.150 0 50 JIAA COC(=O)c1cnc(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cn1 1875344831 NLQPANBTZVONSP-SFHVURJKSA-N 460.273 4.107 0 50 JIAA C[C@@H](C(=O)Nc1ccc(NC(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1)n1cncn1 2325839649 ACXQIASNDFJNAI-KRWDZBQOSA-N 478.516 4.417 0 50 JIAA CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 1108339 IDLHAQZQSKBOAG-UHFFFAOYSA-N 464.378 4.266 0 50 JIAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 1152591 JNXQDHJXYBFQKD-UHFFFAOYSA-N 478.014 4.116 0 50 JIAA COc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1166652 DCLKXGWRYIQOPL-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(Br)cc1 1176906 WDCKVDNUHTYWKO-UHFFFAOYSA-N 470.327 4.449 0 50 JIAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCCC2)cc1 1205855 AXHIODXSQAWWQO-UHFFFAOYSA-N 450.560 4.327 0 50 JIAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc12 1830731 LHMVWAOWERAANZ-UHFFFAOYSA-N 477.307 4.429 0 50 JIAA biogenic Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 2997432 CVSDSMOBHHYDDS-UHFFFAOYSA-N 481.965 4.389 0 50 JIAA COc1ccc2c(c1)c1c(c(=O)n(CCc3ccccc3)c(=O)n1Cc1cccc(C)c1)n2C 8591798 IRSHNBOUGRYCKV-UHFFFAOYSA-N 453.542 4.263 0 50 JIAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 10059748 LNYSBSPRHXZMIQ-UHFFFAOYSA-N 493.994 4.073 0 50 JIAA CC(C)Oc1ccc(C(=O)NC[C@H]2CCC3(CCN(C(=O)c4ccc(F)cc4)CC3)O2)cc1 11838501 KDWIHSOESHJKSF-HSZRJFAPSA-N 454.542 4.197 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N(C)Cc3csc(C)n3)cc(NC(C)=O)c2n1C 12026409 VITMLZHQRZYZLE-UHFFFAOYSA-N 463.563 4.244 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)CC(=O)N(Cc2cccnc2)C1=O 12099493 NWOMDXKVUVBQON-MUAVYFROSA-N 485.559 4.132 0 50 JIAA C[C@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(Cc2ccsc2)C1=O 12155916 QOLBQEASAZAOBM-OAQYLSRUSA-N 451.514 4.490 0 50 JIAA Fc1ccccc1CN1CCC(c2nnc(SCCN3CCOCC3)n2Cc2ccccc2)CC1 12210570 AUSCBQDYRKSGAZ-UHFFFAOYSA-N 495.668 4.269 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc(F)cc3F)CC2)N1CCc1ccccc1 14530910 PHAXBIITENJBAC-UHFFFAOYSA-N 490.554 4.402 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cccs3)CC2)N1CCc1ccccc1 14741651 NSEDIPXEAJUGFS-UHFFFAOYSA-N 460.603 4.185 0 50 JIAA COc1ccc(CN[C@@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cc1 14882517 LMPJZJIJEZRELA-HXUWFJFHSA-N 457.599 4.454 0 50 JIAA Cc1cc(=O)c(C(=O)N[C@H]2CCOC(C)(C)C2)c(CCc2ccccc2)n1Cc1ccccn1 14993804 XHLXWWGBZJPVIV-QFIPXVFZSA-N 459.590 4.073 0 50 JIAA C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18009248 KLAUTQVJORACER-NZJUZQPCSA-N 499.950 4.347 0 50 JIAA Cc1nn(C)cc1CN1CCN(C(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)CC1 20615766 SNNWOJMQIVRRDQ-UHFFFAOYSA-N 455.606 4.306 0 50 JIAA CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O 145597789 QJIGPJZJKXZSNF-UHFFFAOYSA-N 468.382 4.147 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)CC(=O)N(Cc2ccncc2)C1=O 244633144 FXMDIYFAIGVRNE-YDTRGFDASA-N 473.617 4.404 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 245238194 FVFJFGYYZOBLJG-YWCAZYDISA-N 487.559 4.379 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@@H]45)[C@H]3C2=O)cc1 245257374 YWELTKFKWZLDPF-LPSPBKCASA-N 499.350 4.345 0 50 JIAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 245310691 JUHQTEMNFGERIA-UBFVSLLYSA-N 455.514 4.259 0 50 JIAA COc1ccccc1[C@H](NC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1ccccc1 1875256678 ODRRMNXDTCUNDQ-JBBQQGGESA-N 458.583 4.492 0 50 JIAA O=C(NS(=O)(=O)c1cnc2sccn12)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 1875343956 ZKRULIYGQZATQZ-UHFFFAOYSA-N 451.451 4.200 0 50 JIAA COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCCC4)cc1 2263657 UDHJCNUTELGLCF-UHFFFAOYSA-N 495.988 4.393 0 50 JIAA CCOC(=O)C[C@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1Cl 8856145 BQGQMZWAHRLYTK-NRFANRHFSA-N 470.953 4.307 0 50 JIAA Cc1ccccc1CNC(=O)c1cc(NS(C)(=O)=O)cc2nc(C)n(Cc3ccccc3)c12 11790102 ADJLIRAWLBDLED-UHFFFAOYSA-N 462.575 4.003 0 50 JIAA CN1CCC(N(C)Cc2cccc(OC[C@@H]3CCCN(C(=O)c4cccc(F)c4)C3)c2)CC1 12036858 MZJVCVNEMOHZFB-JOCHJYFZSA-N 453.602 4.283 0 50 JIAA CC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 12247879 IMRIJCFMZBNTDC-VWLOTQADSA-N 460.626 4.328 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CSC)cnc2n1Cc1ccccc1 14741064 OONHJFOKEYEVBG-OXJNMPFZSA-N 482.606 4.152 0 50 JIAA CCCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1 15636298 IQEVABMKEFLFJY-GPXLSXHHSA-N 463.494 4.188 0 50 JIAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C 19892120 RCODOHJXYRWRMC-AJSBUHFISA-N 454.567 4.212 0 50 JIAA COc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 95364957 ITAZFAREMMQTPO-HSZRJFAPSA-N 459.571 4.269 0 50 JIAA COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc(OC)c1O 253414372 XGPKBIQUOIZNFS-QFIPXVFZSA-N 461.518 4.145 0 50 JIAA biogenic Cc1cn(-c2cccc(NC(=O)c3cccc(S(=O)(=O)N[C@H](C)c4ccccc4)c3)c2)c(O)n1 2325862204 MXYFGFZATKTQDI-GOSISDBHSA-N 476.558 4.178 0 50 JIAA O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2 937477 VJRYONUPMBGCMG-UHFFFAOYSA-N 458.952 4.248 0 50 JIAA COc1ccc([C@@H]2OC(=O)N(Cc3ccc(OC)c(OC)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1423025 MJZDTEFNQVJEPP-AHWVRZQESA-N 465.502 4.260 0 50 JIAA COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(F)cc3)C2=O)c1 1442393 SBSWGVAUCVTHLK-JOCHJYFZSA-N 465.456 4.340 0 50 JIAA CCN(CC)C(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC)c1C 2744991 DXTHPYYSWQECQS-UHFFFAOYSA-N 464.412 4.273 0 50 JIAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)n1C 2881750 XCYSOTULXDCWLX-UHFFFAOYSA-N 492.630 4.467 0 50 JIAA CCOC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 2913754 KPSBYOOBVFVRFM-VIFPVBQESA-N 496.585 4.020 0 50 JIAA COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2c(C)cc(C)cc2C)C3=O)c(C(=O)O)cc1OC 9439039 WJDHJZFNSPXSEA-UHFFFAOYSA-N 488.496 4.380 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)CCc1ccc(C)cc1)CC2 11976116 RJNWFHJXIOTGED-IZLXSDGUSA-N 483.612 4.383 0 50 JIAA CCN(Cc1ccncc1)C(=O)c1cc(NS(=O)(=O)c2ccccc2)cc2nc(C)n(CC)c12 12159797 ZOPQNSIHXSYGFH-UHFFFAOYSA-N 477.590 4.223 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 12455478 DSRMPBCLRHQRLW-HHHXNRCGSA-N 483.616 4.066 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1ccc2ccccc2c1 14950754 DGAKWBUPOADMGP-VPUSJEBWSA-N 482.584 4.188 0 50 JIAA C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1 40953486 JSVNNLRZCJAYTQ-ORYQWCPZSA-N 497.437 4.037 0 50 JIAA in-vitro Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Nc4cccc5c4c3cn5Cc3cccc(F)c3)ccc21 409415679 XBSVNFVYOUDXDU-IBGZPJMESA-N 454.505 4.493 0 50 JIAA CCOc1cc(/C=C\C(N)=O)cc(I)c1OCc1cccc(Cl)c1 1776111109 AAKYHPJOZXARDB-SREVYHEPSA-N 457.695 4.421 0 50 JIAA O=C(Oc1ccccc1)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 1875254224 OYVSEVPUTJFCPW-JOCHJYFZSA-N 471.557 4.035 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1 665856 ZTYDCVREJHLBLV-UHFFFAOYSA-N 470.978 4.129 0 50 JIAA COC(=O)COc1ccc([C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1088419 JIRGJIZZUWTNBV-INIZCTEOSA-N 487.188 4.282 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 1161387 DTXPBQLFBDYPDJ-UHFFFAOYSA-N 468.556 4.450 0 50 JIAA O=S(=O)(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccc(Br)s1 2804181 MBWLHIFEGJIJKJ-UHFFFAOYSA-N 450.742 4.349 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 2872024 MHJPHMMKDINDQJ-UHFFFAOYSA-N 488.993 4.495 0 50 JIAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 9096127 GBWIQYBJHPNOGF-XDJZYPBNSA-N 471.896 4.178 0 50 JIAA CC[C@H](Nc1ncnc2sc(C(=O)NCCCN3CCCC3=O)c(C)c12)c1cccs1 12036074 KOXLNCLEIOKTCN-HNNXBMFYSA-N 457.625 4.367 0 50 JIAA CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cccc(C)c2)[C@@H](C)C1 12414321 OGSCKFWLPNOINK-KRWDZBQOSA-N 458.605 4.286 0 50 JIAA aggregator O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3c(F)cccc3F)CC2)N1Cc1ccccc1 14532333 LTIWDCYGBSBWEI-UHFFFAOYSA-N 476.527 4.359 0 50 JIAA O=C(NCCOc1cccc2ccccc12)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 15188742 HNBJSUISSMKILL-VWLOTQADSA-N 474.582 4.341 0 50 JIAA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3cccc(Cl)c3)c(=O)n(-c3ccccc3)c2n1 20345159 REJUIZDQTCTJEP-UHFFFAOYSA-N 488.975 4.184 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccc5ccccc5c3)C(=O)[C@H]42)cc1OC 248132027 KUFVPMFFUDQHPY-FMHDYULMSA-N 468.509 4.032 0 50 JIAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 248335764 NJXYULHSTSKAPV-XMODTWTHSA-N 470.356 4.041 0 50 JIAA COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nc3ccccc3c2=O)cc1 1088226 GTFDGQWSXFWSJB-UHFFFAOYSA-N 461.543 4.442 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Br)cc1F 1141534 AOFMICPNIUEGDL-UHFFFAOYSA-N 485.375 4.217 0 50 JIAA COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 1154948 XCTBPFPSROPGAD-UHFFFAOYSA-N 460.939 4.475 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(OCC)ccc1Br 1159357 KKKRZTZYMKADNJ-LJQANCHMSA-N 461.381 4.341 0 50 JIAA CCOc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 2827720 AYRRSDDJANLHRW-JOCHJYFZSA-N 481.622 4.380 0 50 JIAA O=C(CCn1cnc2ccccc2c1=O)Nc1nc(-c2ccc(Br)cc2)cs1 2867164 RASQLSXSMJLKJJ-UHFFFAOYSA-N 455.337 4.311 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 8818881 HIAZNDOOINJJCF-XDPNSAAYSA-N 482.964 4.256 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 9850197 YNIUTHLKFLHUJS-HSZRJFAPSA-N 479.483 4.382 0 50 JIAA CCn1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2OC)[C@@H]3OC)c(C)n1 11997973 IZQXEJIYIQVZQW-SXOMAYOGSA-N 488.632 4.254 0 50 JIAA COc1ccccc1[C@H]1CN(CCNC(=O)c2cccc(Cn3cccn3)c2)Cc2ccccc2O1 12052523 KWPKCTFSAHZVBX-MUUNZHRXSA-N 482.584 4.306 0 50 JIAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 13497492 GWSLTGYFILICHT-UHFFFAOYSA-N 457.733 4.245 0 50 JIAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cnn(-c3ccccc3)c1)CC2 14538566 CXYPLOPKZWXTJE-UHFFFAOYSA-N 497.643 4.295 0 50 JIAA COc1cc(CN(C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)cc(OC)c1 14882167 JKJXCNQWXJPXCA-UHFFFAOYSA-N 463.003 4.044 0 50 JIAA CSc1ccc2cc(CNCc3cccnc3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1 14889639 IVHRBDIXYHDMCR-NRFANRHFSA-N 459.571 4.248 0 50 JIAA COCc1c(C(=O)N(C)CCc2ccccc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 15067109 VLLXFZFUBHGITR-UHFFFAOYSA-N 461.591 4.469 0 50 JIAA COC(=O)c1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 15660077 DPATWKDZGASNSO-HSZRJFAPSA-N 487.581 4.047 0 50 JIAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758565 FTSXXCDLZFGCLM-XMMPIXPASA-N 480.584 4.153 0 50 JIAA CCOc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 253471189 NNBXWTBOKXNDGE-JMDODURXSA-N 486.568 4.403 0 50 JIAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)C1 299772382 VLGZRCJKBFXATP-XHCCPWGMSA-N 470.585 4.009 0 50 JIAA O=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)NC1CCCC1 704785 OUCYUEKSEUGSSD-UHFFFAOYSA-N 458.381 4.299 0 50 JIAA CCn1cc(Br)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)n1 2778526 BVUZKENENVPZLI-GFCCVEGCSA-N 492.443 4.280 0 50 JIAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc(Cl)c1 2797010 NRJZKAIXKYAMSU-UHFFFAOYSA-N 457.910 4.070 0 50 JIAA COc1cccc(C[C@]2(CCC(=O)N3CCC[C@H](COc4cccc(C)c4)C3)CCC(=O)N2)c1 11841935 JLFVCNOBGFDYTA-NEKDWFFYSA-N 464.606 4.293 0 50 JIAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N[C@H](c4cccnc4)C(F)(F)F)c3C)n2)c1 11913241 XYVIVGXRXYEZMX-OAQYLSRUSA-N 498.465 4.083 0 50 JIAA O=S(=O)(c1cccc2nsnc12)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 12151878 GMJQKLZFWSHRMB-NRFANRHFSA-N 496.614 4.035 0 50 JIAA Cc1nc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)cs1 12455319 QZTYXLOFQOWROB-OAHLLOKOSA-N 483.541 4.252 0 50 JIAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2F)C4)n1 14987484 UKYZITVMGAHZQT-GOSISDBHSA-N 483.588 4.287 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O 15003797 BRJIAEXUSXDEHI-UHFFFAOYSA-N 499.055 4.307 0 50 JIAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 15069785 ZZJKPAXJAMERAP-QFIPXVFZSA-N 489.597 4.199 0 50 JIAA COC(=O)c1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1C 16250077 XPOOZOQKRMXDAF-UHFFFAOYSA-N 479.769 4.147 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 16667970 LEPGWNGCYOPONF-POICLYKASA-N 464.974 4.117 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1CCCc1ccccc1 64045368 XMLXLEVKGSVRCT-FTJBHMTQSA-N 460.549 4.471 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239025420 BOGOVMWWRNKROX-WUYMVFMYSA-N 484.552 4.309 0 50 JIAA CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@@H]3[C@@H]2C1=O 248219768 HMQDXAOLKZRNAW-ANULTFPQSA-N 452.913 4.346 0 50 JIAA O=C(NCCN1CCOCC1)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 920844707 IDOWIHUUDUAPNV-UHFFFAOYSA-N 480.568 4.216 0 50 JIAA O=C(N[C@H]1CCCN(c2ccccc2Cl)C1=O)C1CCN(c2ccc3cccc(O)c3n2)CC1 1875303959 UOHAYYCZXQEYSC-FQEVSTJZSA-N 478.980 4.122 0 50 JIAA CCOc1cc2nccc(N3CCC(OCCN4C[C@H](C)O[C@H](C)C4)CC3)c2cc1OCC 1875341691 CUDPNEXSYXEUBZ-BGYRXZFFSA-N 457.615 4.127 0 50 JIAA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(-n3ccc(C(N)=O)n3)cc2)o1 2325712557 QRGGOJONOUFONP-RIYZIHGNSA-N 478.512 4.377 0 50 JIAA O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 654248 QKAFJKWQPLBXHZ-QFIPXVFZSA-N 461.371 4.051 0 50 JIAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1C 656491 RZNWYPGGVVAJIB-UHFFFAOYSA-N 452.532 4.251 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1OC 705081 UFJQLUDOUYHOKV-UHFFFAOYSA-N 460.559 4.360 0 50 JIAA CCOC(=O)c1sc(NC(=O)COc2ccc(Br)c(C)c2)c(C(=O)OCC)c1C 850440 UYIKRCJFAYKUGF-UHFFFAOYSA-N 484.368 4.498 0 50 JIAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)c(OC)c1 894994 SEFCRSDRIWSWFL-VWLOTQADSA-N 451.906 4.365 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3n2)cc1OC 978104 DHRBJIUYIZKUIE-UHFFFAOYSA-N 486.406 4.413 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2cccnc2)cc1 1088281 XSVSOJDTLGGTEC-UHFFFAOYSA-N 471.546 4.335 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3C)cc2)nc(C)n1 1114403 IGALKZIKIJMLDX-HNNXBMFYSA-N 474.970 4.262 0 50 JIAA CN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCc1ccccc1 2419486 DTQSPOQGEABYJV-HHHXNRCGSA-N 470.912 4.365 0 50 JIAA CC(=O)c1cccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 2872029 OPSBQSYNKXTFBP-UHFFFAOYSA-N 454.573 4.445 0 50 JIAA COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2966814 FVNCCPHGCDJLAN-UHFFFAOYSA-N 472.994 4.211 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2ccccn2)(c2ccccc2)C(=O)N1Cc1cccs1 11913611 FPTDTQPCNRKGFL-KCWPFWIISA-N 473.598 4.484 0 50 JIAA COc1ccccc1CC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 11998234 WMBYJHUBEKOVNV-SANMLTNESA-N 471.601 4.255 0 50 JIAA Cc1ncsc1CCC(=O)N1CCc2c(cnc(C)c2CNC(=O)/C=C/c2cccs2)C1 12247618 GOVDFWJNKDIQDW-FNORWQNLSA-N 466.632 4.064 0 50 JIAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H](c1cccnc1)N1CCCCC1 14986647 JVHRSHIVHBDAHO-GGAORHGYSA-N 485.028 4.162 0 50 JIAA CCCC[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(C)cc1)C(=O)O 15822157 MECXQUUFIMHGJO-XPFMCRKWSA-N 473.367 4.288 0 50 JIAA Cc1cc(C)cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)c1 169774497 IZDGWTLYVZEFQQ-DEOSSOPVSA-N 458.562 4.262 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4cccs4)[C@H]3C2=O)cc1 238899381 GCEGBVWWMQCHPV-YPAWHYETSA-N 462.527 4.284 0 50 JIAA CCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)C1 248334743 LXFPODKHXRYDPX-NQIIRXRSSA-N 477.586 4.179 0 50 JIAA COc1cc([C@@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471584 VORCCTBZULHASX-OAHLLOKOSA-N 487.892 4.214 0 50 JIAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)ccc1OCC(N)=O 263586679 WWUBUTADQDOEFY-IBGZPJMESA-N 455.514 4.036 0 50 JIAA biogenic CC(C)n1nc(CC(=O)Nc2nc(-c3ccc4c(c3)OCCCO4)cs2)c2ccccc2c1=O 952962870 LYJMPDZFYKMZEK-UHFFFAOYSA-N 476.558 4.443 0 50 JIAA COc1ccc([C@H](CC(=O)NC[C@H](O)c2cccc(O)c2)c2ccc3cccnc3c2O)cc1 1848443164 XRUZDZAYEILNCL-ZEQRLZLVSA-N 458.514 4.026 0 50 JIAA O=C1CN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)c2ccncc2N1 1875335197 WGYPCYWSKUORNR-UHFFFAOYSA-N 498.564 4.076 0 50 JIAA Cc1cc(Br)ccc1-n1nc(-c2cc[nH]n2)nc1CCCn1c(=O)oc2ccccc21 1875348467 RWDQYYREBLQASN-UHFFFAOYSA-N 479.338 4.269 0 50 JIAA C[C@H](C(=O)c1ccc(Cl)cc1)c1nc2nnc(N)n2nc1[C@H](C)C(=O)c1ccc(Cl)cc1 623158 HZGSRXDHESIEBW-RYUDHWBXSA-N 469.332 4.381 0 50 JIAA Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)c(C)c1 718700 JTSQARQRQSJXOR-UHFFFAOYSA-N 453.902 4.486 0 50 JIAA Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1 1077545 JHANMBADPNMKMW-UHFFFAOYSA-N 474.718 4.084 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 1142499 NHNGVNBFRYSNOQ-LJQANCHMSA-N 457.987 4.326 0 50 JIAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751776 BXLBNEGSXDFPAJ-CQSZACIVSA-N 467.474 4.050 0 50 JIAA biogenic COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)c(Cl)c1Cl 2837138 MGRFLIUITVPJTK-UHFFFAOYSA-N 458.104 4.407 0 50 JIAA COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(Br)cc3)cc2oc1=O 2852992 RANHDEMTRRGXAR-UHFFFAOYSA-N 479.710 4.495 0 50 JIAA CSc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(C)cc2)cc1 2925254 SSABSNZLSOCWRM-UHFFFAOYSA-N 454.617 4.271 0 50 JIAA O=C(NC[C@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1csc(-c2cccs2)n1 11782693 LMWDJDQHQREYEL-GOSISDBHSA-N 454.621 4.210 0 50 JIAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)C1 11783951 BTCQBTJHYBEXLZ-LJQANCHMSA-N 451.542 4.097 0 50 JIAA COCC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11871841 BVEVYSOZDSSWEI-PWUYWRBVSA-N 474.601 4.320 0 50 JIAA CC(=O)NCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccccc1)C2 12079958 ZNTJHWIFWUPPOW-JOCHJYFZSA-N 482.005 4.055 0 50 JIAA CCOC(=O)N1CCC(N2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)CC1 12161035 YBZJXMZQOXNLMP-HXUWFJFHSA-N 455.628 4.273 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 14534236 KUFIZGGAQFBSFC-DEOSSOPVSA-N 488.588 4.248 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CCc1c[nH]c2ccccc12 14750714 RABVIBUBDUEFLI-HNNXBMFYSA-N 477.565 4.077 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 19800541 XXZPDMDINKUTPT-YJADQXIJSA-N 490.968 4.322 0 50 JIAA C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19891955 MYFCGVKVRGQRNB-FQRUVTKNSA-N 499.567 4.254 0 50 JIAA O=C(c1ccccc1)N1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1 20081889 WEEORUMVUCILNS-IZLXSDGUSA-N 497.620 4.372 0 50 JIAA aggregator Cc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1S(=O)(=O)c1cccc(F)c1 225495617 TVZKXNBHEUJZKO-QHCPKHFHSA-N 487.578 4.046 0 50 JIAA CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nc3ccccc3[nH]2)c2ccccc2)cc1 252492710 MTOPTBSQZRGVNN-OAQYLSRUSA-N 466.588 4.333 0 50 JIAA CC(C)n1nc(CC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc2c1=O 1775942503 VPPBHKYBBRGXNT-QHCPKHFHSA-N 494.595 4.076 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCCCCc3nc4ccccc4[nH]3)CCSCC2)o1 1776111581 NBSKNRIQEFMMAE-UHFFFAOYSA-N 469.607 4.214 0 50 JIAA CO[C@@H]1C[C@@H]2CN(C(=O)c3cc(-c4cccnc4)nc4onc(C(C)C)c34)Cc3cccnc3N2C1 2325757725 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JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccccc2)cc1 2994770 DSVSTJBAHANCFH-UHFFFAOYSA-N 454.617 4.240 0 50 JIAA CC[C@H](C(=O)NCCc1ccc(Cl)cc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 8593792 MGFIWEUPFYDCGN-OAQYLSRUSA-N 463.969 4.162 0 50 JIAA Cc1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)c1 14537181 WGLWAEYOFAEXAK-UHFFFAOYSA-N 468.601 4.432 0 50 JIAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cccc3ccccc13)C2 14743932 UUFQKQDTHCKUKV-UHFFFAOYSA-N 493.611 4.217 0 50 JIAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1nc(-c3ccccc3)cs1)C2 14750906 YPWRHSNDBKNSJU-HXUWFJFHSA-N 463.651 4.249 0 50 JIAA CSc1ccc2cc(CNCc3cccnc3)c(=O)n(C[C@@H]3COc4ccccc4O3)c2c1 14889636 IVHRBDIXYHDMCR-OAQYLSRUSA-N 459.571 4.248 0 50 JIAA COc1ccc(OC)c(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1 15942501 AHMHRSZRXUFSRH-UHFFFAOYSA-N 458.536 4.356 0 50 JIAA CCCN1C/C(=C\c2cccc(OC)c2OC)C2=NN(C(C)=O)[C@@H](c3cccc(OC)c3OC)[C@@H]2C1 43157541 JXVSSKQLKDTEED-OLIWKIQBSA-N 493.604 4.406 0 50 JIAA 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C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)C1 1165644 BSXYSUWEWGPJOQ-ZIAGYGMSSA-N 462.420 4.493 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc(C(C)=O)c1C 1787294 CLIIXINJKWRVDT-AWEZNQCLSA-N 457.504 4.257 0 50 JIAA O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)Nc1ccccc1C(F)(F)F 2496209 LIMYOQSVMHBECH-UHFFFAOYSA-N 463.416 4.410 0 50 JIAA Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 2827988 SHLJAHHMZAFJLB-AIAVXMCLSA-N 467.525 4.059 0 50 JIAA CCCCc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 2856231 ABNVJTIRVBSWFW-UHFFFAOYSA-N 486.375 4.039 0 50 JIAA O=C(c1sccc1Cl)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 11881034 XEFDVECRPAUBPQ-UHFFFAOYSA-N 469.010 4.154 0 50 JIAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1 12245926 VRKSINOQGNXCRF-HHHXNRCGSA-N 495.639 4.384 0 50 JIAA Cc1cc(=O)oc2cc(NC(=O)C34C[C@@H]5C[C@H](C3)CC(n3cnc(Br)n3)(C5)C4)ccc12 13959792 BRRDXRLONWRYPA-CBKSTNSXSA-N 483.366 4.390 0 50 JIAA CC[C@@H]1CN(CCC(=O)NCc2csc(-c3ccccc3)n2)Cc2cc(OC)ccc2O1 14961930 XKLZFNYNIZFAGB-OAQYLSRUSA-N 451.592 4.498 0 50 JIAA CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)Nc1ccccc1C 20214732 FANWXAFUGLJSFJ-UHFFFAOYSA-N 456.469 4.457 0 50 JIAA O=C(NC[C@@H](O)COc1cccc(C(F)(F)F)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 115874908 UEBXMHROMOZXJV-NFBKMPQASA-N 485.458 4.329 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239402604 QVKFTWBBLOQXEA-BCHPXOQXSA-N 460.961 4.251 0 50 JIAA C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)[C@H]1C[C@H]2CC[C@H]1C2 245266078 IITFZHWEZVZAEG-WUKSYQMZSA-N 458.603 4.296 0 50 JIAA CC(C)CC[C@H](NC(=O)C(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1)c1ccc(Cl)cc1 483363470 GLVGPDPDOIEKHI-FQEVSTJZSA-N 487.000 4.042 0 50 JIAA O=C(CN1CCC[C@@H](c2cc[nH]n2)C1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 917173601 FKJQACLGVGDNEJ-JPYJTQIMSA-N 482.510 4.390 0 50 JIAA Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cc1OCCN 1857702231 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CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 1092956 MFQWHQIUPWZUPN-OHTDUKGKSA-N 465.505 4.003 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 1141413 JHPSHCPNEREFNP-LJQANCHMSA-N 479.602 4.145 0 50 JIAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 3130893 ROMQEHDRJKGQKW-KRWDZBQOSA-N 474.797 4.194 0 50 JIAA C[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)C1 11782564 RGWNCGLFZNZZED-QUCCMNQESA-N 463.553 4.097 0 50 JIAA COc1cccc(C[C@@]2(CCC(=O)NCc3cc(C(F)(F)F)ccc3F)CCC(=O)N2)c1 11968626 MQVGADIGRWEUCN-JOCHJYFZSA-N 452.448 4.141 0 50 JIAA CCn1c2ccccc2c2cc(CNCc3cc(NC(C)=O)cc(C(=O)N4CCN(C)CC4)c3)ccc21 15070155 RYJBNAWZGSSVRD-UHFFFAOYSA-N 497.643 4.450 0 50 JIAA COc1cccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 16225494 WVMRSVVHQRIBAK-UHFFFAOYSA-N 476.664 4.381 0 50 JIAA COc1ccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1Br 19853728 KGSCAZSTXAOXKZ-UHFFFAOYSA-N 475.408 4.117 0 50 JIAA Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3cc(Br)ccc3n2)cc1 20166697 ZEBZAGSPRSWCLD-UHFFFAOYSA-N 454.368 4.035 0 50 JIAA C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169774482 PUVJMGNVDMYWGQ-HOYKHHGWSA-N 476.552 4.023 0 50 JIAA CCN1C(=O)[C@]2(c3cc(Cl)ccc31)[C@@H](C(=O)Nc1cc(OC)ccc1OC)C[C@@H]1CCCN12 227021338 MEJAFJGVDROWMR-WEVXLUSXSA-N 469.969 4.042 0 50 JIAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]1c1ccco1 239432808 WNFAMPZKOSCDDN-ZCNNSNEGSA-N 453.292 4.402 0 50 JIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O 248209083 CIOFOCGRLNTKHU-XWSJACJDSA-N 459.384 4.050 0 50 JIAA CSc1ncccc1C(=O)N1CCC([C@@H](Cc2ccc(F)cc2F)N(C)C(=O)C2CC2)CC1 299766392 IQFLWTOQBYHMRA-JOCHJYFZSA-N 473.589 4.414 0 50 JIAA CCC(=O)Nc1c(Cl)cc(S(=O)(=O)NC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl 1875350677 WWSHRGKHAAPZDY-UHFFFAOYSA-N 483.295 4.408 0 50 JIAA Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N(CCC(N)=O)[C@H]1CCOc2ccccc21 1875354897 SIVNECXQDLITCL-KRWDZBQOSA-N 464.996 4.253 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 652620 PWHZYODGNMROMH-UHFFFAOYSA-N 487.965 4.141 0 50 JIAA Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1 902521 QDVKGQPIFIYZFH-UHFFFAOYSA-N 474.586 4.238 0 50 JIAA CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 2867031 JPJKYVUJIBCZNG-UHFFFAOYSA-N 496.395 4.447 0 50 JIAA Cc1cccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)c1C 2986653 XPUXCYXPPYNMTB-UHFFFAOYSA-N 454.617 4.407 0 50 JIAA COc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 3666268 FVBGLQLPOLHORY-FQEVSTJZSA-N 452.576 4.385 0 50 JIAA CCc1c(O)nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccccc2)c1=O 10034985 QYIJIWPWYUAGLM-UHFFFAOYSA-N 464.572 4.355 0 50 JIAA CC(=O)Nc1cc(C(=O)NCc2c(F)ccc(C)c2F)cc2ncn(CCc3ccccn3)c12 12053778 MSMZLCBASGSYCX-UHFFFAOYSA-N 463.488 4.149 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 12152163 ZWBCIDCOJAELDP-PXDATVDWSA-N 485.506 4.403 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H]3CCSC3)cnc2n1C[C@@H]1CCCO1 14747963 AQEDNZMUADAAPN-HKUYNNGSSA-N 480.590 4.172 0 50 JIAA COC(=O)c1cc(CNC(=O)c2cccc3c(C)c(C)[nH]c23)cc(NC(=O)Cc2cscn2)c1 14974018 AZZMPMVDUPKYFS-UHFFFAOYSA-N 476.558 4.139 0 50 JIAA Cn1c(C2CCC2)nc2cc(C(=O)NCc3nc4c(s3)CCCC4)cc(NC(=O)[C@@H]3CCCO3)c21 15069073 VEFMMWHICBTPEY-FQEVSTJZSA-N 493.633 4.224 0 50 JIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCCc1ccc(Cl)cc1)CC3 15069489 NYUAJVUHQMJLEA-GOSISDBHSA-N 450.995 4.244 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 15306585 FVFJFGYYZOBLJG-IOJIPJGJSA-N 487.559 4.379 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1 15768645 VNJQRXPLUKHIME-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(C)c(C)c2)cc1 16309949 QTWTYHFLXIYPSP-UHFFFAOYSA-N 452.532 4.144 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 101889841 NQCXSVMYRLXMGK-OWUXGNKUSA-N 488.584 4.080 0 50 JIAA Cc1cc(C)cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c1 169758804 KDGJSTYGTYBOIL-DEOSSOPVSA-N 476.552 4.401 0 50 JIAA Cc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1C 253425505 DBLOROFRNWRQAB-HSZRJFAPSA-N 483.615 4.215 0 50 JIAA COc1ccc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1O 253471519 ULLOFLIJJWGVGD-HXUWFJFHSA-N 477.488 4.233 0 50 JIAA O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1sc2ccccc2c1Cl 675703 CHQJKLNETSXEJV-UHFFFAOYSA-N 480.036 4.466 0 50 JIAA CCSc1nnc2c(n1)O[C@H](c1ccc(I)o1)N(C(C)=O)c1ccccc1-2 1160102 KTPXGDOLZVVSCV-QGZVFWFLSA-N 494.314 4.292 0 50 JIAA Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cc1 1198819 YCQUZJJFHVUFOP-JOCHJYFZSA-N 471.376 4.490 0 50 JIAA O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1-c1ccccc1Cl)c1ccco1 2862269 IMYHFTGXGIXBGR-UHFFFAOYSA-N 464.865 4.395 0 50 JIAA Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)Nc1ccccc1Br 8611352 YMMCTQWBDUNXJU-UHFFFAOYSA-N 451.324 4.205 0 50 JIAA O=C(CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1 8672090 RVQNPKQRTQQWOP-HKOYGPOVSA-N 460.505 4.236 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1cccn1-c1cccnc1)CC2 12099262 NFZWTDDIQJZGHG-HHHXNRCGSA-N 484.644 4.339 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccsc2)c2c(c1)ncn2Cc1ccc(F)cc1 12247196 XVEXLPBQOCTRHG-UHFFFAOYSA-N 466.538 4.142 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)NCc2ccccc2C(F)(F)F)c1=O 14961526 BFVISNRTEUPXTE-UHFFFAOYSA-N 451.489 4.106 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)N(Cc3ccc(Cl)cc3)C2)cc1 14962226 GACSFRKRXUDPJH-GGAORHGYSA-N 487.025 4.434 0 50 JIAA O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1cccc2cccnc12 18155712 MLIMFGXTDMTMQM-LEABRGHYSA-N 474.516 4.423 0 50 JIAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4sccc4C)C3)cc2)CC1 19938898 GKBGXKOBPKGLNF-JOCHJYFZSA-N 485.650 4.262 0 50 JIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(C)c5)CC4)c3CO2)cc1 169758764 WMYZNRGTFKKDRN-RUZDIDTESA-N 488.588 4.271 0 50 JIAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 941340 KWJUWAVBHLHGCV-MRXNPFEDSA-N 459.454 4.386 0 50 JIAA biogenic COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1Cl 2883166 CDDVVPAMZPPEQE-UHFFFAOYSA-N 466.968 4.259 0 50 JIAA O=C1C[C@](CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(c2ccccc2)C(=O)N1Cc1ccncc1 12152708 PMPCQJZYTUVNLJ-UFHPHHKVSA-N 471.532 4.171 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2)sc2c1CCN(Cc1ccccc1)C2 12211117 GEYNMBUXRRCKSD-UHFFFAOYSA-N 460.552 4.033 0 50 JIAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3cc(F)ccc3[nH]1)CCO2 12246244 HOVSPQLUTSRHNV-UHFFFAOYSA-N 487.579 4.125 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NCc1c(F)cccc1F)CC3 20992114 ADTMTUFYOFRRHL-MRXNPFEDSA-N 452.530 4.021 0 50 JIAA CCn1nc(C)c(-c2cc(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)n[nH]2)c1C 1775970832 DLJDPQGLVNWSDV-JOCHJYFZSA-N 482.588 4.080 0 50 JIAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@H]2N1 1875241546 BGRDUXRHDLKPLP-UKILVPOCSA-N 481.552 4.265 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 648809 LTDXNSKOZZSAOW-UHFFFAOYSA-N 459.531 4.237 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccc(C)cc2)cc1 870045 PCPKQFXZQYPQAP-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1133243 UJFMGMHGHRLQOV-UHFFFAOYSA-N 471.284 4.426 0 50 JIAA COc1cccc(N(CC(=O)NCCSCc2ccccc2C)S(=O)(=O)c2ccccc2)c1 2818179 IUNZBENCRDPMAC-UHFFFAOYSA-N 484.643 4.249 0 50 JIAA Cc1c(C(c2ccccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4010318 WJGYWGOVLWPNLP-UHFFFAOYSA-N 480.568 4.168 0 50 JIAA COc1ccc(-n2c(CCNC(=O)C3(c4ccc(Cl)cc4)CCC3)nnc2SC)cc1 11782777 BUKUHZOPCMTKRF-UHFFFAOYSA-N 456.999 4.432 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)CC2CCCC2)CC1)N(C)C(=O)Cn1cccn1 11977222 KCKULGGGLZCIBO-RUZDIDTESA-N 450.627 4.080 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](COc4ccc(C)cc4)C3)CCC(=O)N2)cc1OC 12160322 FXXHPDLIVCRKPV-IADCTJSHSA-N 494.632 4.301 0 50 JIAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 12417485 DUDQKIDUUPLHSH-UHFFFAOYSA-N 465.546 4.145 0 50 JIAA COc1cccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)c1OC 12446381 XVDXUIMGSZJBJU-UHFFFAOYSA-N 498.539 4.193 0 50 JIAA O=C(c1csc2c1CCCC2)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 14986912 JZYXXJJBNHBYPK-UHFFFAOYSA-N 488.657 4.379 0 50 JIAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1 18144032 VBSKWWLMUCPUAW-UHFFFAOYSA-N 475.574 4.170 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1cc3ccccc3s1)CC2 19838835 DINSWHBHJIMCRL-QGZVFWFLSA-N 477.586 4.214 0 50 JIAA COc1ccc([C@H]2[C@@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253410095 MVQUCZQSOGSQBX-BECWTDFISA-N 475.633 4.329 0 50 JIAA biogenic CC(C)(C)OC(=O)NCc1nc2c(s1)CCN(C(=O)Nc1cnc(-c3ccccc3)nc1)C2 1875353026 UULLTVVFEWLQQG-UHFFFAOYSA-N 466.567 4.215 0 50 JIAA O=C(CCCCCCCn1cc(Cn2ccc(C(=O)O)n2)nn1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 1875353667 BOHVGGWEVWSHJW-XUTJKUGGSA-N 499.015 4.278 0 50 JIAA Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N(CCC(N)=O)[C@@H]1CCOc2ccccc21 1875354898 SIVNECXQDLITCL-QGZVFWFLSA-N 464.996 4.253 0 50 JIAA O=C(NC1CCC2(CC1)CCN(C(=O)c1nc(F)ccc1Cl)C2)c1ccc(F)cc1F 1875383537 YDGCPKBULIURMP-UHFFFAOYSA-N 451.876 4.357 0 50 JIAA C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CCSCCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 2325727088 AENAWUKKPHJFDI-ROUUACIJSA-N 494.617 4.028 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 1298812 BRYVZBRSCJGHHE-QFIPXVFZSA-N 463.534 4.365 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 2058956 OWOMUGNOLFTDBP-XQJRBFNUSA-N 487.408 4.414 0 50 JIAA CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 2705002 INCPRGNKTPYYAY-DEOSSOPVSA-N 464.562 4.314 0 50 JIAA COc1cc2c(cc1NC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1)oc1ccccc12 2855564 HNBJDEAYZIMVLI-FQEVSTJZSA-N 478.526 4.221 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 2964057 GIMJCYSTUPEWCK-GOSISDBHSA-N 458.580 4.459 0 50 JIAA COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)nc1C 8590321 IODNODOCNKXGOT-LJQANCHMSA-N 492.509 4.117 0 50 JIAA CCc1nc2cc(NC(C)=O)cc(C(=O)N3CCOc4ccccc4C3)c2n1Cc1cccnc1 12125759 XUXRCBBFAFZPBE-UHFFFAOYSA-N 469.545 4.035 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)cc2ncn(CCc3ccccc3)c12 12150308 FHJJHKRBVDMHRK-UHFFFAOYSA-N 496.571 4.012 0 50 JIAA O=S(=O)(Nc1ccc(N2CCC(NCC[C@@H]3COc4ccccc4O3)CC2)cc1)c1ccccc1 12243291 CDQVWPDNBGHELC-XMMPIXPASA-N 493.629 4.276 0 50 JIAA CCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(Cc2ccc(Cl)cc2Cl)CC1 20168626 HJBWECIQZBOXKZ-UHFFFAOYSA-N 470.422 4.296 0 50 JIAA O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Br)c1 229953634 JVVAFQXYEQIXAM-PWRODBHTSA-N 465.303 4.206 0 50 JIAA CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1 299834485 YDOATJUIIFWTKQ-UHFFFAOYSA-N 452.558 4.478 0 50 JIAA CC(=O)N1CCN(C(=O)Nc2ccccc2C(=O)N2C[C@H](C)C[C@@H](C)C2)CC12CCCCC2 1465091057 SAXWIWZQMOBPQJ-WOJBJXKFSA-N 454.615 4.204 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3cccc4[nH]ccc34)CCN(Cc3ccccc3)CC2)o1 1776111487 BEUCVEGUUAMWQW-UHFFFAOYSA-N 485.584 4.375 0 50 JIAA C[C@H](CC(=O)NC1CCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1 1875309310 GWZIZRWKVVHOIF-IVZQSRNASA-N 464.940 4.343 0 50 JIAA CN(C)[C@@H]1CCN(c2ccc(NC(=O)[C@H]3CCC(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)nc2)C1 1875326069 ZDMVFFBXWVBYDJ-UWPQIUOOSA-N 497.643 4.341 0 50 JIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2OC)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633252 JEJSUADZSWDRIA-UHFFFAOYSA-N 490.512 4.443 0 50 JIAA COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 840632 FREIBSMKJZCPBJ-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C1c2ccccc2-c2nn(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c3cccc1c23 953334 OSYGMLYYYCCMPW-UHFFFAOYSA-N 477.567 4.050 0 50 JIAA O=C(CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Br)cc1 1162934 YELMJMLTCXTCNR-UHFFFAOYSA-N 485.117 4.168 0 50 JIAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1OC 1232990 KILYZSGPQAODKK-SFHVURJKSA-N 490.840 4.354 0 50 JIAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 1778113 GELRXZIZXJNSBW-VGOFMYFVSA-N 466.563 4.335 0 50 JIAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 2148657 GUESBUKSRGKTOU-RPLLCQBOSA-N 469.516 4.201 0 50 JIAA biogenic O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 2477028 MGNMAHHEAVTQLK-UHFFFAOYSA-N 485.403 4.229 0 50 JIAA COc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2c(CO)cnc(C)c2O3)cc1 8589270 MXGBXUOMAANQEX-UHFFFAOYSA-N 492.601 4.149 0 50 JIAA COCCN(C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccccn1)C2)C(C)C 12150827 GLFUOZXYMBTYCQ-DEOSSOPVSA-N 463.603 4.427 0 50 JIAA O=C(c1ccco1)N1CCN(Cc2cccc(OC3CCN(C(=O)C4CCCCC4)CC3)c2)CC1 14986378 WFFIKJBVVCTPSU-UHFFFAOYSA-N 479.621 4.188 0 50 JIAA O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)c1ccncc1 14994897 STZDHZUUJYCGQA-UHFFFAOYSA-N 464.997 4.256 0 50 JIAA O=C(Cn1cnc2sccc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 229434522 ANYJZCLNZUHBBB-GCMVYWFXSA-N 460.515 4.467 0 50 JIAA C[C@H](Oc1ccccc1F)c1nn(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=S)o1 252444537 YNTLNWJWGCPENS-WMZOPIPTSA-N 477.583 4.131 0 50 JIAA CC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2-c2ccccc2)[C@@H]1c1ccccc1 1107394 XGPDNZGMDPNJSO-QHCPKHFHSA-N 467.558 4.491 0 50 JIAA aggregator CCc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 1149288 SNISPXZQAFILPK-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA CCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 2362415 FUKQRVFYIGUWGU-CYBMUJFWSA-N 494.354 4.342 0 50 JIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4C[C@H]4CCCO4)c3N2)cc1 2791171 ZXVCMIYSNOQORB-PVAVHDDUSA-N 480.516 4.278 0 50 JIAA O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2989037 PVMIDMRPYBSZLR-UHFFFAOYSA-N 464.377 4.052 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)CC2 11784865 SWKMNMGSEOBJHO-XMMPIXPASA-N 498.627 4.184 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCc3cccc(F)c3F)CC2)cc1 11786272 GHSVOSCFUCXRCD-UHFFFAOYSA-N 479.527 4.382 0 50 JIAA Cc1nc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2c(-c4ccccc4)noc2C)C3)cs1 11968335 JDYHHRDHOUUOKD-UHFFFAOYSA-N 487.585 4.247 0 50 JIAA CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1 16392173 XTHGMMDXECMVMX-UHFFFAOYSA-N 452.923 4.111 0 50 JIAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1 100724138 KQZCFXPTVIZCAJ-UHFFFAOYSA-N 461.518 4.493 0 50 JIAA CC1=C(CC(=O)N2CCC[C@H]2C(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101648231 SPKMYPWQGOEQLV-PDHUMDAPSA-N 453.535 4.357 0 50 JIAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101887071 WMLHRXIGEUEXOP-UAOJZALGSA-N 484.346 4.414 0 50 JIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5cc(C)cc(C)c5)CC4)c3CO2)cc1 169758766 HOTVRVFCQDSOHT-RUZDIDTESA-N 488.588 4.271 0 50 JIAA COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 248006372 VNKCHUMFJCPYPJ-BBVXACFBSA-N 468.594 4.328 0 50 JIAA biogenic,in-vitro COc1ccc2c(c1)c(CC(=O)N(C)C[C@@H]1CCCO1)c(C)n2C(=O)c1ccc(Cl)cc1 728212045 QOYAGYCUXVVNKM-FQEVSTJZSA-N 454.954 4.480 0 50 JIAA CCOc1nccc(C)c1C(=O)N1CCC[C@H](CNC(=O)c2cc(Cl)ccc2Cl)C1 1875325714 AAPRLNMBYZNFPA-OAHLLOKOSA-N 450.366 4.378 0 50 JIAA O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1cnn(-c2cnc3ccccc3n2)c1 1875352472 IODOAAOBZAALSH-UHFFFAOYSA-N 490.321 4.199 0 50 JIAA CCOCCC1(C(=O)N[C@H](Cc2cc(Br)cc(Br)c2)C(=O)O)CCCC1 2325876782 BGDKEIQOOSGCRG-MRXNPFEDSA-N 491.220 4.311 0 50 JIAA C[C@H]1CCc2c(sc3ncn(CCn4cnc5sc6c(c5c4=O)CC[C@H](C)C6)c(=O)c23)C1 952595 SUSMDNMMGSRBPP-KBPBESRZSA-N 466.632 4.179 0 50 JIAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1121246 KZXLYDMBMOAVTG-UHFFFAOYSA-N 488.949 4.324 0 50 JIAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 2967507 RMZXYJYQGRJJEN-MRXNPFEDSA-N 478.760 4.025 0 50 JIAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9892547 URJBJRYUEOKMEE-QHCPKHFHSA-N 464.587 4.305 0 50 JIAA O=C(NCC1(c2ccccc2)CCOCC1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 11976293 QGOOYKNGVUIAQR-UHFFFAOYSA-N 491.632 4.068 0 50 JIAA Cc1csc([C@@H](C)N(C)C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)n1 12037980 VIUCTJQIIUMTLP-JLCFBVMHSA-N 479.524 4.239 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2ccc(C)o2)c1=O 12040350 VDCCAVOZUNXJHB-OAQYLSRUSA-N 491.588 4.141 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cc(C)cc(C)c3)CC2)[C@H]1OCCOC 14987029 LUHVYIUITGCLQS-SXOMAYOGSA-N 450.623 4.450 0 50 JIAA COC(=O)c1cc(CNC(=O)C2(c3ccccc3)CCCCC2)cc(NC(=O)c2cnccn2)c1 15004885 DDHGLTLDSBWWBJ-UHFFFAOYSA-N 472.545 4.034 0 50 JIAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(N4CCN(C)CC4)cc2)CC3)cc1 15006289 KKVKOVWUROPJKF-DEOSSOPVSA-N 478.662 4.041 0 50 JIAA O=C(Cc1ccccc1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20601188 OVRPKOBAUUQYAV-GDLZYMKVSA-N 498.671 4.260 0 50 JIAA COc1ccc2c(C)nc(N3CCC(C(=O)N4CCC([C@@H](O)c5ccccc5)CC4)CC3)nc2c1 20707546 NIMVWFRUXSCCQQ-SANMLTNESA-N 474.605 4.135 0 50 JIAA COC(=O)c1sc2nc(CN(C)[C@H]3CCOC3)ccc2c1NC(=O)c1ccc(C)cc1C 55309236 FVQJLMKQKURXIL-KRWDZBQOSA-N 453.564 4.173 0 50 JIAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCC5=CCCCC5)CC4)c3CO2)cc1 169758907 VAOCDGUICVBIIW-VWLOTQADSA-N 476.621 4.322 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(F)cc1 241719926 QQUGJDLOVJZAAF-QFIPXVFZSA-N 487.578 4.046 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1 245255087 FLEJDNAIIQAFEC-GYKHTSFTSA-N 497.982 4.366 0 50 JIAA Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 248335563 NEPASYFAGKCLAO-WYDAKKJLSA-N 463.537 4.010 0 50 JIAA CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1 1776111880 VSRWTMMOAYCONV-SFHVURJKSA-N 487.647 4.296 0 50 JIAA Cc1cc(Br)cc(C)c1CN1CCOC[C@]2(COCCN2Cc2ccccc2)C1 1875344864 PQZBMLLUBOUHRI-DEOSSOPVSA-N 459.428 4.169 0 50 JIAA O=C(c1ccco1)N1C[C@@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360159 AFBNDAVZMDBQHR-MKPDMIMOSA-N 451.530 4.418 0 50 JIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2 1065240 LQLUWRNMZQAANO-UHFFFAOYSA-N 477.948 4.326 0 50 JIAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cn2)C(Cl)(Cl)Cl)c1 1446612 PBZJLVPENCLOTH-CQSZACIVSA-N 452.194 4.456 0 50 JIAA O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1Cl 2316394 LSUGZZYMAFRPIA-UHFFFAOYSA-N 487.415 4.378 0 50 JIAA CC[C@]1(C)Cc2c(sc3nnn(CC(=O)N(c4ccccc4)c4ccccc4)c(=O)c23)CO1 2861994 DQOOBMQKGGNDQC-RUZDIDTESA-N 460.559 4.459 0 50 JIAA Cc1ccc(SCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 2972275 LCNLAMDSJXLJLT-UHFFFAOYSA-N 454.617 4.407 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8666841 PHZMYJRNOGKSBG-UHFFFAOYSA-N 484.958 4.114 0 50 JIAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccccc2OC)C(Cl)(Cl)Cl)cc1 8687472 RRSRBHCVBHVKSV-SFHVURJKSA-N 490.840 4.436 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11814700 LFTMKNJRZKLVKR-MUUNZHRXSA-N 492.627 4.430 0 50 JIAA Cc1nc(C)c(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)s1 11912818 PTPMDHPKEDBQDO-VOTSOKGWSA-N 452.605 4.053 0 50 JIAA COc1ccccc1CCC(=O)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 12218188 MXFQWTXDWNJFRT-UHFFFAOYSA-N 473.602 4.271 0 50 JIAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14534403 WYNRBSMOCDXPFQ-HSZRJFAPSA-N 464.654 4.115 0 50 JIAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCCC[C@@H]5C)C4)c3C2=O)c1 14999626 RGPDKWFVMHLUFW-UNMCSNQZSA-N 489.616 4.151 0 50 JIAA Cc1cc2c(=O)n(NC(=O)c3cc(Br)c(Br)s3)c(=S)[nH]c2s1 20356942 INYDPEYLSRMHJH-UHFFFAOYSA-N 481.216 4.399 0 50 JIAA CC(C)C[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253486897 AVZUWHBERUIPIT-QZNHQXDQSA-N 494.592 4.056 0 50 JIAA CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)NC4)ccc2C)cc1 1875345777 IXOSPJGGNFWLQW-UHFFFAOYSA-N 480.546 4.082 0 50 JIAA CC(C)(C(=O)N[C@H]1CCN(C(=O)c2ccccn2)C1)c1csc(-c2c(F)cccc2Cl)n1 2325827444 GGVOKFKFIXYRRN-AWEZNQCLSA-N 472.973 4.306 0 50 JIAA OC[C@@]12CCC[C@@](CNc3nccc4c(Br)cc(Br)cc34)(C1)OC2 2325840167 RSGBWMWUIIHSBC-MSOLQXFVSA-N 456.178 4.493 0 50 JIAA C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 2325854549 JKZAKHQAXKFRLA-GFCCVEGCSA-N 484.379 4.130 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1 676780 NYXRLXWEPOOQKS-UHFFFAOYSA-N 475.792 4.151 0 50 JIAA O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(Cc2ccccc2)CC1 1156997 PLSGJQWRMIUHTR-UHFFFAOYSA-N 461.027 4.222 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 2873757 KACZKMVTZSYKAM-SUMWQHHRSA-N 450.442 4.264 0 50 JIAA Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1cc(C2CC2)n[nH]1 11782954 FJLBHHDEEAYWTH-UHFFFAOYSA-N 495.536 4.120 0 50 JIAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)Cc2c(C)[nH]c4ccccc24)CCO3)C1 12098547 WPCWXOMXMIEYSQ-JOCHJYFZSA-N 461.606 4.298 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1 12245014 LUGWXLXPICQDRS-WUZNFDRSSA-N 474.580 4.195 0 50 JIAA CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 12413554 INZGJFIHQQTDKH-UHFFFAOYSA-N 471.557 4.372 0 50 JIAA CCN(Cc1ccncc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1 14976803 BCRDHXJSMZWBDU-UHFFFAOYSA-N 488.613 4.204 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1 16116177 XCEVSEBOCLAPIP-UHFFFAOYSA-N 494.032 4.151 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cccc(Br)c2)cc1 101668472 WKEDETYMEKEZQR-FIKGOQFSSA-N 477.424 4.258 0 50 JIAA CN1C(=O)[C@@H]([C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 239352708 ADDSBISWEJIARR-WBDAEOGXSA-N 472.928 4.375 0 50 JIAA C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 247929960 CASZFFVHSFVPFL-GLXYTFAJSA-N 497.982 4.393 0 50 JIAA CSc1ncccc1C(=O)N1CCC([C@H](Cc2ccc(F)cc2F)N(C)C(=O)C2CC2)CC1 299766400 IQFLWTOQBYHMRA-QFIPXVFZSA-N 473.589 4.414 0 50 JIAA Cn1ncc2c(O)nc(CCC(=O)Nc3nc4ccccc4n3Cc3cccc(C(F)(F)F)c3)nc21 727998727 GLMQOBHWBDLGHU-UHFFFAOYSA-N 495.465 4.057 0 50 JIAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CC[C@H](C(=O)NCc2ccccc2)C1 1875333794 LUPXQUNKTKULMM-SFHVURJKSA-N 469.994 4.462 0 50 JIAA CC(C)C[C@H](C)CC(=O)NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCOc3ccccc32)c1 1875342509 VAAHWXBOPUDYSI-AVRDEDQJSA-N 472.607 4.208 0 50 JIAA CNC(=O)c1cc(Oc2ccc(NCc3cc4c(c(-c5cnn(C)c5C)c3)OCO4)cc2F)ccn1 2325756249 FJVTUNQJWAAOGD-UHFFFAOYSA-N 489.507 4.422 0 50 JIAA O=C(N[C@H](CCO)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861136 GSQOJFINPXEGEI-AREMUKBSSA-N 463.541 4.395 0 50 JIAA C[C@](CO)(NC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(C(F)(F)F)c1 2325879174 KZGQXMHGKHOHER-OAQYLSRUSA-N 480.512 4.181 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(Cl)cc1Cl 982739 BZIWDJZSBPVPTB-UHFFFAOYSA-N 493.412 4.210 0 50 JIAA Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 2860636 BXMBAWLXCFZVIL-UHFFFAOYSA-N 457.353 4.399 0 50 JIAA CC1=C(CCN2CCN(c3cccc4c3C(=O)N(Cc3nonc3C)C4=O)CC2)C(C)(C)CCC1 12456937 ZKXXSTINNCCSQT-UHFFFAOYSA-N 477.609 4.213 0 50 JIAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14733155 JBJVTFDNMMVSCB-UHFFFAOYSA-N 458.562 4.203 0 50 JIAA CC(C)Cn1nc(C(=O)N(C)C)c2c1CC[C@H](N1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2 14747566 DFDMUHDEDSQYKD-FQEVSTJZSA-N 492.586 4.101 0 50 JIAA CCc1nc2cc(N)cc(C(=O)N3CCC[C@@H](COc4ccc(C)cc4)C3)c2n1CCCOC 14989647 XGLIZLGKVSKMEV-HXUWFJFHSA-N 464.610 4.457 0 50 JIAA COc1ccc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1OCc1ccccc1 19880230 NWOVGXNHJGXVNI-UHFFFAOYSA-N 476.573 4.249 0 50 JIAA CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 20045841 GSXILVYBMZNMDE-VWLOTQADSA-N 497.039 4.374 0 50 JIAA CCc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1cccs1 20572489 LIXOUNPRKXWDHL-QHCPKHFHSA-N 475.658 4.144 0 50 JIAA C[C@H](NC(=O)CN(Cc1nc(O)c2ccccc2n1)C[C@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 240465935 GBPHWUMVBWIZFM-OHTNIYGSSA-N 478.637 4.038 0 50 JIAA C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C 245285137 VZXWLBJWOQBOSB-IKGGRYGDSA-N 453.587 4.487 0 50 JIAA CCOC(=O)c1ccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)cc1 263616260 HUHCCEXIAHGYEP-UHFFFAOYSA-N 459.545 4.488 0 50 JIAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)c3cn(C)c4ccccc4c3=O)CC2)c1 299798837 OXCKKQGMMUBNTJ-UHFFFAOYSA-N 485.584 4.447 0 50 JIAA C[C@@]1(c2cccc(NC(=O)c3cc(-c4ccccc4)nc4cc(F)ccc34)c2)NC(=O)NC1=O 919748179 DRLXUEJZIOSHML-SANMLTNESA-N 454.461 4.348 0 50 JIAA C[C@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525622 PJKUHYRTAURVEQ-HKMHGFIRSA-N 461.687 4.252 0 50 JIAA CS(=O)(=O)c1ccccc1-n1cc(NC(=O)N2CC[C@](F)(c3ccc(C(F)(F)F)cc3)C2)cn1 2325827577 KLLBSJXNJAGEDU-OAQYLSRUSA-N 496.486 4.397 0 50 JIAA CN(C(=O)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1)[C@H](CO)c1ccccc1 2325861874 BBMBHENCLFCOBQ-AREMUKBSSA-N 451.530 4.280 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1)c1ccccc1 1120075 OCDMNLQUWMOPDC-KRWDZBQOSA-N 452.532 4.026 0 50 JIAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1122967 BSOSLDZEXUMVNX-JWQCQUIFSA-N 461.514 4.064 0 50 JIAA Cc1nn(CCNC(=O)c2ccc(COc3ccc(F)cc3F)o2)c(C)c1Br 2795631 AETABHMRJUUQDL-UHFFFAOYSA-N 454.271 4.143 0 50 JIAA Cc1cc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)ccc1Br 2884997 BSENQUZTHWKFEZ-UHFFFAOYSA-N 465.291 4.181 0 50 JIAA CC(=O)Nc1cc(C(=O)N2CCOc3ccccc3C2)c2c(c1)nc(C)n2Cc1ccccc1 11881342 KJEYYYXYKUXXOP-UHFFFAOYSA-N 454.530 4.386 0 50 JIAA CSc1ccc2cc(CNCc3nonc3C)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1 11981725 HCZWPMWDBMVAGG-UHFFFAOYSA-N 484.965 4.135 0 50 JIAA COCc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)s1 11997646 CBHQNQACQKZDGL-GOSISDBHSA-N 482.606 4.068 0 50 JIAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CNC(=O)[C@@H]2CCCN2C(C)=O)C4)s1 12078371 FGQLBVNSZPHQTI-UGKGYDQZSA-N 462.571 4.202 0 50 JIAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)N(C)CCOc2ccc(C)cc2)cc(OC)c1OC 12156571 PKQLNXMUZGVUIL-QHCPKHFHSA-N 482.621 4.160 0 50 JIAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)N(C)C(=O)Cn1cccn1 12198764 LVOYZOOAMHDDIZ-HHHXNRCGSA-N 483.616 4.295 0 50 JIAA COc1cccc(Cc2nc3cccnc3n2C2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1 12242640 VPDYHWGOTYIVAL-FQEVSTJZSA-N 462.594 4.399 0 50 JIAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1COC 12456926 XUBWIRLEPOVPKR-UHFFFAOYSA-N 468.561 4.022 0 50 JIAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)C1=O 14538803 KUMSLGXGMOWDCC-UHFFFAOYSA-N 475.511 4.151 0 50 JIAA O=C(Cc1cccs1)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14540649 DZFOMUYDPLNNNU-UHFFFAOYSA-N 459.546 4.287 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 16671306 QVCHCXGXSHNJLY-CFTJBAJXSA-N 485.392 4.380 0 50 JIAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)[C@@H]2Cc4ccccc4O2)C3)cc1OC 19841784 ZTNPHIZGCMXTIQ-VWLOTQADSA-N 461.514 4.104 0 50 JIAA CCOC(=O)Cc1csc(NC(=O)CSc2nnc(CCC3CCCCC3)n2CC)n1 20214754 CGOFJHATZAPZPV-UHFFFAOYSA-N 465.645 4.104 0 50 JIAA COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)[nH]n2)cc1OC 225429049 FFHQGVJBUURWIH-LEQUEVMJSA-N 462.594 4.129 0 50 JIAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 245227585 KDNZJEKZVUAXBB-MRIDXKINSA-N 470.525 4.062 0 50 JIAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCCn2cnc3cc(Cl)ccc32)CC1 1775942384 GUHCRZCTELQGRM-IYARVYRRSA-N 450.970 4.268 0 50 JIAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccc3cc(OC)ccc3c2)oc2cc(C)oc(=O)c12)C(N)=O 1857526603 OJVVQEHBJOFEAA-BSEYFRJRSA-N 476.529 4.082 0 50 JIAA O=C(NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1)c1cc(-c2cccc(O)c2)on1 1875358671 DZGQBLUMIYUTCF-UHFFFAOYSA-N 485.338 4.236 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccc2c(c1)OCCO2 628737 XLXVLUGXBWTNDU-UHFFFAOYSA-N 491.594 4.438 0 50 JIAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Br)c1OCc1ccccc1 683690 UMXKUXLDHNCZTP-LJQANCHMSA-N 491.407 4.393 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 717896 QIEVINFXHRKUEC-ZEQRLZLVSA-N 459.498 4.494 0 50 JIAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 917384 JDVOCRIIDFQKFM-UHFFFAOYSA-N 458.543 4.438 0 50 JIAA COc1ccccc1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1142203 GLELZMBXSVSVPX-UHFFFAOYSA-N 458.967 4.487 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2869065 UBEMBUUNPKMGFK-UHFFFAOYSA-N 454.548 4.069 0 50 JIAA CCc1ccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)cc1 2902231 RSZSBERATLTXML-UHFFFAOYSA-N 452.679 4.289 0 50 JIAA O=C1N[C@](c2ccccn2)(C2CCN(C[C@H]3CC=CCC3)CC2)C(=O)N1CCc1cccs1 11909143 YPWNPPGDTQKWBU-FNZWTVRRSA-N 464.635 4.201 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCC(C)(C)C)cc12 14740573 CEPDJCWVTIWZGF-UHFFFAOYSA-N 482.581 4.117 0 50 JIAA COc1ccc2cc(CN(C(=O)C3CCN(C)CC3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 20136499 YLBWQXUZHWTGCF-UHFFFAOYSA-N 493.677 4.478 0 50 JIAA CCn1c(COc2cc(C)ccc2Cl)nnc1SCC(=O)Nc1sccc1C(=O)OC 20214280 VETPHFUSKHTSQD-UHFFFAOYSA-N 480.999 4.418 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccnc2)CC1 20919683 NGUCJRHSGGGSFW-MHZLTWQESA-N 459.638 4.038 0 50 JIAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5OC)oc4C)CC3)c2c1 22752881 BKQWEYFPSIGUMT-UHFFFAOYSA-N 489.572 4.482 0 50 JIAA biogenic,in-vitro COc1ccccc1NC(=O)CC[C@@H]1CN(Cc2ccc(Cl)cc2)CC[C@@H]1N1CCOCC1 208573795 BZGMCGHQQKBEJT-QPPBQGQZSA-N 472.029 4.290 0 50 JIAA O=C(OCc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239165225 NSJSPEGJFAYTIW-ZORPKWTQSA-N 461.945 4.048 0 50 JIAA O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 247942027 QAXIKXPTPBMDTE-DFCKQENNSA-N 496.051 4.262 0 50 JIAA CCOc1ccc(-n2c(SCCCN3CCOCC3)nnc2-c2cccc(OC)c2)cc1 253425401 ALTMLNMXCWQHCZ-UHFFFAOYSA-N 454.596 4.156 0 50 JIAA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257348264 CZWCJGAMABAMRM-IMYZBRPWSA-N 478.626 4.187 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)N2CCN(CC)CC2)cc1F 1775975080 DHABJNZCRPYYRM-FCHUYYIVSA-N 462.569 4.345 0 50 JIAA Cc1nc(-c2cccc(NC(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)c2)no1 1875288045 LUJBIFCRBSWIEL-QGZVFWFLSA-N 481.520 4.158 0 50 JIAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCc3nc(-c4ccccn4)no3)c2C(N)=O)C1 2325823224 KSUMMDGACCQDEU-ZDUSSCGKSA-N 453.568 4.014 0 50 JIAA CCCC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1 624685 KGLICHZUOUHBSL-UHFFFAOYSA-N 454.621 4.476 0 50 JIAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 1062597 LDWFSKUCZAPIGJ-UHFFFAOYSA-N 453.402 4.287 0 50 JIAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1cccc(I)c1 1181231 ROXKDYUXFJHSTC-UHFFFAOYSA-N 451.333 4.018 0 50 JIAA CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 2841431 NCHHJMAFWYGKCW-HNNXBMFYSA-N 479.031 4.173 0 50 JIAA CCCNCc1cc(I)c(OCC(=O)Nc2ccccc2C)c(OC)c1 2863769 OZAWBIKSLHRCGX-UHFFFAOYSA-N 468.335 4.125 0 50 JIAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 2905362 LSXABRJKGGWCEY-OAGJVSPASA-N 472.781 4.197 0 50 JIAA COCc1c(C(=O)NCc2cnc3ccccc3c2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12149623 LSADJGVCNNFLCS-UHFFFAOYSA-N 490.567 4.443 0 50 JIAA CN(CC[C@@H]1CCCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12163845 MAUMFARQXDLDJR-DFBJGRDBSA-N 461.002 4.087 0 50 JIAA COc1ccc2cc([C@@H](C)NC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC4CC4)c3=O)ccc2c1 15007682 UPKWDSXNRQKMRP-LJQANCHMSA-N 495.579 4.442 0 50 JIAA O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C2CCCCC2)CC1 19739862 SYVCVKAFXFWMBT-NOENIZQJSA-N 470.057 4.459 0 50 JIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3ccccc3n2)cc1OCC1(C)COC1 20861080 ZJRSLMMGXZRMSQ-QFIPXVFZSA-N 476.573 4.480 0 50 JIAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 245312324 UFYYXMOISBUMNI-JQYIIUTOSA-N 488.540 4.326 0 50 JIAA C[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CN(C(=O)OC(C)(C)C)C1 685950069 ZPWOWQQVJSVASW-MRXNPFEDSA-N 466.534 4.330 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 916068494 PUVPYBDUAIUFPY-UHFFFAOYSA-N 485.606 4.173 0 50 JIAA COc1ccc(CN2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cc1OCC(=O)O 1857703288 PLMPTOYHRLFHFL-DEOSSOPVSA-N 482.621 4.230 0 50 JIAA C[C@@H](Cc1nnc(SCC(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)o1)c1ccccc1 1875253305 ZJOZYENKZBOECF-FQEVSTJZSA-N 492.645 4.248 0 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CCOC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3130874 LNKWLOPKOXRNMC-VIFPVBQESA-N 496.585 4.020 0 50 JIAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c(F)c1 11963164 LERHDZKETOQFDG-RPBOFIJWSA-N 464.537 4.461 0 50 JIAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1 12005437 STUZALTWQMCGLG-DEOSSOPVSA-N 462.590 4.442 0 50 JIAA COc1ccc(CN(C(=O)/C=C/c2cccs2)[C@H]2CCCCNC2=O)cc1OCc1cccnc1 12034985 CPUBRKDBTMPDBK-XDQZKXAQSA-N 491.613 4.441 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 12152165 ZWBCIDCOJAELDP-SQJMNOBHSA-N 485.506 4.403 0 50 JIAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12163314 PVTXNSYSQLRQHK-OOWIMERYSA-N 494.591 4.492 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@@H](C)CC(C)(C)OC)cnc2n1C 14542271 YSWCKBIPNNHZKF-HNNXBMFYSA-N 468.554 4.236 0 50 JIAA CC(=O)c1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)cs1 14748237 WOCNQUFIPAWELW-DEOSSOPVSA-N 494.588 4.202 0 50 JIAA 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480.999 4.053 0 50 JIAA COc1cc(C(=O)N(c2ccc(C)cc2)[C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC 956462 LIHOKDHUFCSMIY-QFIPXVFZSA-N 488.540 4.308 0 50 JIAA COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 958977 KUZCTWPLUAGHOY-VWLOTQADSA-N 482.544 4.497 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 972387 XJLNDRDILXVFCP-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA CCOC(=O)c1c(CN2CCCC[C@H]2C)n(C)c2cc(Br)c(OC(C)=O)cc12 1445828 FDTBBRMHFHHBMK-CYBMUJFWSA-N 451.361 4.417 0 50 JIAA CCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2087071 XEPXOWICMRPZIB-QFIPXVFZSA-N 450.520 4.410 0 50 JIAA O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(c2ncccn2)CC1 2486421 JMXLXOLJFVLZJD-UHFFFAOYSA-N 474.362 4.417 0 50 JIAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 2994194 DYNDJNWRCVXKJC-INIZCTEOSA-N 478.760 4.025 0 50 JIAA CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c1c1cc(C)ccc1n2C 8591789 DOEBNCLVYVJFCS-UHFFFAOYSA-N 480.568 4.001 0 50 JIAA 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JIAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cc(-c4ccccc4)no2)C3)cc1 12030740 KULFCYYZTNZCGV-HXUWFJFHSA-N 474.538 4.146 0 50 JIAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCC[C@@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 12050826 OQHNOLGXFJWHQG-XMSQKQJNSA-N 474.536 4.432 0 50 JIAA Cc1cc(C)n(CC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)n1 12152141 SRSJOPDWCUBIDA-UHFFFAOYSA-N 456.591 4.209 0 50 JIAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NCC[C@H]2CCCN2C)CC1 12166979 RXWNGQLXVQCJIB-HXUWFJFHSA-N 484.666 4.112 0 50 JIAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 12244146 QLXFTADHJWHHDP-AREMUKBSSA-N 460.622 4.333 0 50 JIAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14752586 YQBYRPFUZUFZFE-DYESRHJHSA-N 464.566 4.394 0 50 JIAA Cc1cc(I)ccc1NC(=O)[C@H](C)[C@@H]1Sc2ccccc2NC1=O 16425229 NAYJBUDCYRVLIF-BZNIZROVSA-N 452.317 4.287 0 50 JIAA O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3cccs3)nn12 19800521 WMDIZQJVVZUXTO-DEDYPNTBSA-N 471.542 4.419 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)NCCc1nc3ccccc3n1C)C[C@@H](c1ccsc1)O2 39394368 RCCRFUZSKALJPB-DEOSSOPVSA-N 460.603 4.238 0 50 JIAA CCc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101326430 GYRDWOBVPDFQIO-QUUXARLESA-N 493.401 4.368 0 50 JIAA O=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1CCc1cccc(F)c1 200515594 VDPHEBODBGEMIE-UHFFFAOYSA-N 461.512 4.126 0 50 JIAA O=C(Cn1ccn2nc(-c3cccc(F)c3)c(CO)c2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 263617424 NTALICDCUMVXTJ-UHFFFAOYSA-N 494.832 4.105 0 50 JIAA CN(Cc1nc(O)c2ccccc2n1)C(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1 750308980 SYJYCQOIWQQCFK-UHFFFAOYSA-N 453.502 4.202 0 50 JIAA CC(=O)N1CC[C@@H](CN(C)C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875317639 GKJFKCDSPCLNKL-HNNXBMFYSA-N 460.456 4.157 0 50 JIAA C[C@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](c1ccccc1F)C1CCCC1 2325861258 KMYNLAHISVPOCO-XNWMQKSCSA-N 484.593 4.054 0 50 JIAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)c1 836747 ZINNNTOIJFRGAL-INIZCTEOSA-N 460.770 4.106 0 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O=C(NCc1ccc(F)cc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12133335 MASQCLOZUBMEFR-UHFFFAOYSA-N 457.465 4.005 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCCC3)cnc2n1CCc1ccccc1 14542595 UXSZAGBAMGMNAN-IBGZPJMESA-N 476.577 4.395 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccco3)cnc21 14752794 DZTYJIJJUQAYFO-UHFFFAOYSA-N 476.533 4.246 0 50 JIAA CC[C@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(C)c(F)c3)c2C(=O)OC)C1 14993313 MFZRFIAXSWMNCU-ZDUSSCGKSA-N 482.599 4.104 0 50 JIAA O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 19339808 DSLGMKOUAPLHFG-HXUWFJFHSA-N 470.602 4.273 0 50 JIAA CC(C)CN1C[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)NCCc1ccccc1F 32523726 KHJSBKSJNJYGMK-GGAORHGYSA-N 465.535 4.392 0 50 JIAA O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(Cl)cc2)CC1 33088445 YAUCWLDMHCQUOQ-UHFFFAOYSA-N 476.846 4.019 0 50 JIAA O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758653 JPVLRCOZNCCCEF-HSZRJFAPSA-N 496.970 4.116 0 50 JIAA O=C1c2cccc(N3CCN(C/C=C/c4ccccc4)CC3)c2C(=O)N1CCc1cccc(F)c1 200501347 OTCVXWHXDFXAJJ-UXBLZVDNSA-N 469.560 4.500 0 50 JIAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)C1 299772290 VLGZRCJKBFXATP-WINIVTDRSA-N 470.585 4.009 0 50 JIAA COc1ccc2c(ccn2CC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c1 1775970610 ADUXLCNJTWSWON-QHCPKHFHSA-N 453.542 4.206 0 50 JIAA COc1ccc(C(=O)[C@H](NCc2csc(-c3ccccc3)n2)c2oc(C)cc(=O)c2O)cc1 1776111558 FCYDSRFICJRVTH-NRFANRHFSA-N 462.527 4.500 0 50 JIAA CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 627942 DLUPXRVLVDNXFK-HXUWFJFHSA-N 489.977 4.296 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 1179122 AOLFKCGJGLHRKV-UHFFFAOYSA-N 466.559 4.260 0 50 JIAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1cccc(OC)c1 3853288 OCESBYSVMWWZEG-SXGWCWSVSA-N 477.336 4.214 0 50 JIAA O=C(NCCCCCC(=O)N1CCN(c2ccc3ccccc3n2)CC1)OCc1ccccc1 4014951 QANNZLFHUPFWMC-UHFFFAOYSA-N 460.578 4.370 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCCc3ccc(OC)cc3)c21 12243855 NQHBQCJUWARYNY-UHFFFAOYSA-N 478.593 4.183 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C[C@@H]2CCC(=O)N2)C(C)C)cc1F 12453645 NYNYMGFHNZRMOL-NRFANRHFSA-N 450.558 4.484 0 50 JIAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(-c3ccco3)cc1)CC2 14542257 FZZFZTPRPVVPHA-UHFFFAOYSA-N 488.588 4.177 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 16215331 YDXFICZODFTFGO-UHFFFAOYSA-N 467.758 4.069 0 50 JIAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)NCCc2ccccc2)c1C 16447429 DCUDYIIZLKKVMF-UHFFFAOYSA-N 480.586 4.396 0 50 JIAA O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 16488756 SJICBWJISBHWCH-UHFFFAOYSA-N 480.542 4.247 0 50 JIAA CCCCOc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239309731 HUMWHQLCZUNJEO-XWZNWGOFSA-N 485.580 4.435 0 50 JIAA CSc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1 263588533 VKDJWANSAVKYIH-NRFANRHFSA-N 480.586 4.093 0 50 JIAA CCOc1ccc(-c2cc3c(=O)n(C[C@@H](O)c4cccc(Br)c4)ccn3n2)cc1 263615870 FPKOAYLBWIWFSM-OAQYLSRUSA-N 454.324 4.058 0 50 JIAA C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(=O)N1CCC[C@@H](C(N)=O)C1 828073554 MZVVCMOWYLGLFE-GTNYZFTGSA-N 497.595 4.381 0 50 JIAA Cc1ccc(C(=O)C2CCN(C(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)CC2)c(C)c1 914767636 NLKQZZARJKMOMF-UHFFFAOYSA-N 481.552 4.443 0 50 JIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(I)cc2)cc1 654525 CVQLJSKXMPLCJL-CQSZACIVSA-N 484.359 4.107 0 50 JIAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2I)cc1Cl 678890 CLTSMEFKPFHLSO-UHFFFAOYSA-N 460.724 4.470 0 50 JIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)cc1OC 836993 BSQOHXFECLDBIU-INIZCTEOSA-N 480.776 4.256 0 50 JIAA COc1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 980048 MNMJKQVFGOCHFI-UHFFFAOYSA-N 458.967 4.245 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc2ccccc12 1103965 QUVMSIKULKWUPN-UHFFFAOYSA-N 488.565 4.441 0 50 JIAA COC(=O)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1137204 CYXCXMYVJMAUMB-UHFFFAOYSA-N 490.940 4.095 0 50 JIAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(C)c2)cc1 1200312 OLOCGGBRRHYFEW-UHFFFAOYSA-N 452.576 4.184 0 50 JIAA CCCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)cc1 2911183 SABCYQXMRZXWBL-FPWWFTSNSA-N 453.538 4.409 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1Cl 8749045 FIAAERPVOPLDJK-VUBDZQFESA-N 464.974 4.117 0 50 JIAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)NC3(c4ccccc4)CC3)c2n1Cc1ccccc1 11782604 RKDYYRQOGAIOMH-UHFFFAOYSA-N 474.586 4.184 0 50 JIAA COc1cccc(CCN[C@H]2CCc3c(sc4ncn(CCCn5nc(C)cc5C)c(=O)c34)C2)c1 12279540 MTSTXQPYBXJRSN-NRFANRHFSA-N 491.661 4.060 0 50 JIAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H](C)c2ccc3cc(OC)ccc3c2)c1=O 12281581 YPOZTIJTMVGGMC-LJQANCHMSA-N 483.568 4.299 0 50 JIAA CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 13946280 LDOZHKZCMQJDSH-UHFFFAOYSA-N 460.603 4.144 0 50 JIAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N(C)CCOc2ccc(C)cc2)s1 14997933 UVLYYBFVXVFRGI-QFIPXVFZSA-N 455.624 4.154 0 50 JIAA O=C1N[C@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 16156108 KXUBLJCYCHKUIW-CKEIUWERSA-N 477.664 4.206 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1OCC(=O)Nc1ccccc1 16361268 QYGXZAPESHPEQH-RUZDIDTESA-N 487.581 4.197 0 50 JIAA Cc1cc(C(=O)NCc2nnc3n2CCN(Cc2ccc(-c4ccccc4C)cc2)CC3)c(C)o1 19781751 IRZSIXOXEYHXJN-UHFFFAOYSA-N 469.589 4.452 0 50 JIAA COc1ccccc1OCCOc1ccc(C=NNC(=S)Nc2ccccc2)cc1OC 22130560 ZAWXFSFSKWXKBQ-UHFFFAOYSA-N 451.548 4.482 0 50 JIAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)NCc1cccs1 64074645 RTDBDDCSIIWVEC-UHFFFAOYSA-N 499.640 4.223 0 50 JIAA O=S(=O)(c1ccccc1)n1c(Cl)c(I)c2cc(Br)cnc21 66054368 CNGCWEGRXPRLHD-UHFFFAOYSA-N 497.539 4.294 0 50 JIAA in-vitro O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101318857 QWSKAQPNRUCSKG-AMIJONBRSA-N 479.488 4.437 0 50 JIAA O=C1[C@H]2[C@@H](c3cccs3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 238901105 KWYHBBKNDPGSTP-YTFSRNRJSA-N 495.988 4.289 0 50 JIAA COc1ccc(NC(=O)c2c(NC(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)sc3c2CCC3)c(OC)c1 239235410 VXEMJIIGRZXVQO-MFRYECHYSA-N 496.585 4.358 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H]3C[C@H](C(F)(F)F)Oc4ccccc43)CCSCC2)o1 1776111932 YARGNXYNEKCZHK-MAUKXSAKSA-N 483.508 4.380 0 50 JIAA CC(=O)NCCN(Cc1ccc(Br)s1)C(=O)c1ccc(-c2noc(C(F)F)n2)cc1 2325877645 WHIRXPJYWVRPCY-UHFFFAOYSA-N 499.337 4.277 0 50 JIAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 1011440 MHSNJQUVMAHJEJ-UHFFFAOYSA-N 458.923 4.287 0 50 JIAA Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1Cl 1049719 YJAVHLWKFZVYEA-UHFFFAOYSA-N 474.718 4.084 0 50 JIAA Nc1nc(CSc2nnc(-c3cccc(Br)c3)o2)nc(Nc2ccccc2)n1 1093853 HZBBVUFEUVGRIB-UHFFFAOYSA-N 456.329 4.302 0 50 JIAA CCOc1cc(C2C(C(=O)OC)=CN(CCc3ccccc3)C=C2C(=O)OC)cc(Cl)c1O 1118793 QEZXYHPVNAZFBL-UHFFFAOYSA-N 471.937 4.200 0 50 JIAA COc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1140230 RVQJVCKCUSADEQ-UHFFFAOYSA-N 458.967 4.245 0 50 JIAA CCn1cc(-c2cc(C(=O)Nc3cnn(Cc4cnn(CC)c4C)c3)c3ccccc3n2)c(C)n1 2805216 KTHUGZBTMXZXTM-UHFFFAOYSA-N 468.565 4.449 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2856852 ANIAMRQYHQDCDS-UHFFFAOYSA-N 481.574 4.023 0 50 JIAA CC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)NCCOc2ccccc2Cl)c1 2863180 STTUCZRHPMDQPQ-UHFFFAOYSA-N 466.921 4.369 0 50 JIAA COC(=O)c1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 2878289 NUJBOJBXHAYHHJ-MRXNPFEDSA-N 459.325 4.313 0 50 JIAA COc1ccc(CCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 2978935 OUAQFRRCFUBAMI-UHFFFAOYSA-N 472.994 4.211 0 50 JIAA Cc1ccc(SCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 2985094 ZTXHPSGGIZUFCR-UHFFFAOYSA-N 458.580 4.238 0 50 JIAA CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1 6577236 BNHJYWXKZDKYHJ-UHFFFAOYSA-N 457.552 4.141 0 50 JIAA COc1ccccc1CN1CCC(CNS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)CC1 8600336 MSXFLKFXDOYPRM-UHFFFAOYSA-N 499.633 4.166 0 50 JIAA CN1C(=O)C[C@@](CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)(c2ccc(-c3ccccc3)cc2)C1=O 11840639 JXIZUYAOZGXMFF-OJNXQUSRSA-N 456.586 4.407 0 50 JIAA CCC[C@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12150498 KWYJANOWDKSMFL-RCZVLFRGSA-N 494.602 4.492 0 50 JIAA O=C(NCCCN1CCOCC1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 13774389 PKZKLMXKJKCFKW-CLCOLTQESA-N 493.991 4.209 0 50 JIAA CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 13980453 KCAJXIDMCNPGHZ-UHFFFAOYSA-N 477.305 4.434 0 50 JIAA investigational COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)cc2)cc1 14224166 XGAJVEWNZBANGW-UHFFFAOYSA-N 474.604 4.495 0 50 JIAA C[C@@H](NC(=O)c1nn(CCO)c2c1CN(Cc1cnc(-c3ccccc3)s1)CC2)c1ccccc1 14748978 RMHXWUBADHWAGX-LJQANCHMSA-N 487.629 4.048 0 50 JIAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)c2ccc(OC(C)C)cc2)C1 20119065 FTPDBRRYIGTDGH-JOCHJYFZSA-N 484.666 4.016 0 50 JIAA CCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65364383 KXZHLOLXBYLMMG-LJQANCHMSA-N 476.581 4.233 0 50 JIAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(Cl)c2)[C@H](c2cccs2)C1 225499611 FYCZTEYIYZQYFO-IBGZPJMESA-N 496.035 4.313 0 50 JIAA Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2C)cc1 253427466 MQRQQFFTAZUNGG-HSZRJFAPSA-N 483.615 4.215 0 50 JIAA CCOC(=O)C1=C(CN[C@@H](C)c2ccc(OC)c(F)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 727386501 ZQVVHKXDGGGRGU-ZSEKCTLFSA-N 461.921 4.010 0 50 JIAA O=C1c2ccccc2CN1C[C@@H](CNC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1 1775972411 ZIQJIFISVXMHOH-XMMPIXPASA-N 454.570 4.291 0 50 JIAA C[C@H](NC(=O)[C@@H](O)[C@@H](C)NCC1CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1875316570 ZWTNUPMMCLSBHB-RHGYRFJNSA-N 455.574 4.175 0 50 JIAA CCCc1c(C)c2ccc(OC(=O)[C@H](CCC)NS(=O)(=O)c3ccc(C)cc3)cc2oc1=O 627630 NRUPTTMVFRIDQH-QFIPXVFZSA-N 471.575 4.415 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc(I)cc2)sc2c1CCCC2 720618 VUFJYSUMLGDSQD-UHFFFAOYSA-N 471.316 4.036 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1F 1067078 ALROVVHSABXJIV-UHFFFAOYSA-N 482.322 4.440 0 50 JIAA COc1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1OC 2852325 WOWDLRYSIYOMTC-UHFFFAOYSA-N 458.412 4.453 0 50 JIAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(I)cc1 2940495 OGTVUBKCGQXTJY-UHFFFAOYSA-N 494.244 4.260 0 50 JIAA CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1ccccc1OC 11451263 JQLZOEZTVAIPIA-UHFFFAOYSA-N 462.959 4.375 0 50 JIAA CN(C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O)C1CCCCC1 12042593 VMIYOFOGMQOBDT-JOCHJYFZSA-N 471.642 4.275 0 50 JIAA Cc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2cccnc2)C3)on1 12080170 NFHHSUHDSHUONL-HSZRJFAPSA-N 458.543 4.157 0 50 JIAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)NCc4ccc5c(c4)OCO5)cc3c2)CC1 12453625 HBNSYEQNFHKVCH-UHFFFAOYSA-N 450.535 4.031 0 50 JIAA O=C(CC1CCCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12571054 XOVLSSUZCMSKMH-HHHXNRCGSA-N 494.661 4.342 0 50 JIAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)[C@@H](C)Oc3cccc(Cl)c3)O2)CC1 14994025 KLLXPUWAWIYIQW-XXBNENTESA-N 473.013 4.446 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@@H](C)NC(=O)c1ccc(F)cc1 16448914 CQOGOUDDJIPVPY-CQSZACIVSA-N 473.599 4.381 0 50 JIAA CCOC(=O)N1CCN(Cn2nc(COc3ccc(C4CCCCC4)cc3)n(C)c2=S)CC1 19418827 MUMAXPAMRAAINK-UHFFFAOYSA-N 473.643 4.309 0 50 JIAA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(O)cc3)[C@H]2C1=O 101125199 DJCFEGKCLWXEAB-BHIFYINESA-N 450.878 4.105 0 50 JIAA CC1=C(CC(=O)N2CCC[C@@H]2C(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101648223 SPKMYPWQGOEQLV-FTUIWBOSSA-N 453.535 4.357 0 50 JIAA CCOc1cccc2cc([C@H]3CC(c4ccc(OC)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 170612655 REANJRZGBRONQN-LJQANCHMSA-N 459.955 4.406 0 50 JIAA O=C1O[C@@H]2C=CC(Br)=CC2=C[C@H]1C(=O)N1CCS[C@H]1c1ccccc1Cl 253387551 QDYYWRVDOIYOQW-LESCRADOSA-N 452.757 4.231 0 50 JIAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)c2c1 730521809 BQBULLGCSVAXLT-UHFFFAOYSA-N 489.583 4.089 0 50 JIAA CC(C)=CCN1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952856322 FBJYMSPGVJQHIC-XCZPVHLTSA-N 469.589 4.258 0 50 JIAA O=c1c2nnn(-c3ccccc3)c2ncn1C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1 1875305093 GONXTKSBWWCQOF-JXFKEZNVSA-N 455.440 4.164 0 50 JIAA COC(=O)C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c2ccc(Br)cc21 2325819740 OOPPCQKGLAVIAG-KBAYOESNSA-N 485.378 4.052 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2 647825 LTFYFGBOJBPBAI-UHFFFAOYSA-N 499.456 4.299 0 50 JIAA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(N(C)C)cc4)nc3c2)cc1Cl 1123824 PKWOBTFHMSNZLB-UHFFFAOYSA-N 480.981 4.275 0 50 JIAA CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1 2735002 MTSLTOJPQQXELF-QGZVFWFLSA-N 451.548 4.268 0 50 JIAA CCOc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1ccco1 9382139 XUIIEHGHJMBYKG-FQEVSTJZSA-N 453.520 4.041 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)CCC(=O)N2)cc1 12054904 SJKLFFBUIZVFNU-HOFKKMOUSA-N 460.578 4.297 0 50 JIAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14743605 OCZMUXAWUDRLNK-UHFFFAOYSA-N 487.648 4.461 0 50 JIAA COc1ccc2oc(=O)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 19733182 LLXXAVCIEHTGIY-UHFFFAOYSA-N 454.526 4.349 0 50 JIAA Cc1ccc(OCn2ccc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)n2)c(C)c1 20028715 GFZZVYVHIPIOHP-UHFFFAOYSA-N 456.949 4.287 0 50 JIAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4cnc(N5CCOCC5)s4)C3)ccc2c1 20210229 YMLRYCBUUBFLGL-NRFANRHFSA-N 451.592 4.236 0 50 JIAA CCc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 169758953 UHBYJHWFXRETOA-XMMPIXPASA-N 458.562 4.208 0 50 JIAA COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccnc2ccccc12 218015736 URILTNKRZSGIPC-QFIPXVFZSA-N 458.514 4.054 0 50 JIAA biogenic O=S(=O)(Nc1ccc(N2CCC(NCCCN3CCc4ccccc43)CC2)cc1)c1ccccc1 299758732 OXSPRBIWLBKYCG-UHFFFAOYSA-N 490.673 4.499 0 50 JIAA COc1cc(OC)c(CNc2nc(C)c(-c3ccn(C[C@H]4CCCN(C)C4)n3)s2)c(OC)c1 299795021 MAUVJDLGPORRRA-KRWDZBQOSA-N 471.627 4.295 0 50 JIAA COc1ccc(Br)c2c1CCN([C@H]1CCN(c3ccccc3OC(F)F)C1=O)C2 2325828440 HIGSJCCWQPPVBT-KRWDZBQOSA-N 467.310 4.223 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 856988 WQZXGYGZURFUPO-UHFFFAOYSA-N 474.966 4.187 0 50 JIAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 1058542 YLQWYDXBVXCUBI-SFHVURJKSA-N 483.565 4.188 0 50 JIAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Cl)cc2Cl)c(OC)c1 1162619 YWLYLPFJYZISKY-SFHVURJKSA-N 452.363 4.442 0 50 JIAA CCOC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)sc2c1CCCC2 2837126 OBBUIYSNUUQEQL-UHFFFAOYSA-N 485.027 4.170 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(F)cc2)cc1 2876774 BRUUYDLSUTVLFY-UHFFFAOYSA-N 468.616 4.068 0 50 JIAA O=C(O)c1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 3142378 AIGVYXXWRFWQQN-HNNXBMFYSA-N 481.188 4.451 0 50 JIAA COc1ncccc1C(=O)NCc1nc(-c2ccccc2NC(=O)CCOc2ccccc2)oc1C 11815318 KPDYCUAAZBAARK-UHFFFAOYSA-N 486.528 4.391 0 50 JIAA CC[C@@]1(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11978482 ACXUOQXPWUQAMA-MHZLTWQESA-N 490.629 4.400 0 50 JIAA Clc1cc2c(cc1COc1nc3cc4c(cc3cc1CNC[C@@H]1COCCO1)CCC4)OCO2 14880372 JEOKBARQXXGYFY-OAQYLSRUSA-N 482.964 4.190 0 50 JIAA Cc1ccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)s1 14994145 VILVOFFAZIGYNT-SANMLTNESA-N 492.576 4.090 0 50 JIAA CCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)Nc2sc(CC)cc2C(=O)OC)c1 16361001 WAXXOFDWMCHXFH-UHFFFAOYSA-N 464.565 4.259 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22258677 GHUCSWYLPAHYSC-UHFFFAOYSA-N 478.998 4.479 0 50 JIAA C[C@@H](NC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)[nH]c1=O)c1cccc2ccccc12 23359174 NLPVMQLLZXKADF-JOCHJYFZSA-N 480.612 4.337 0 50 JIAA CCOc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(SC)cc1 101472349 BFWROWQUPGWSJX-WFXMLNOXSA-N 474.648 4.307 0 50 JIAA O=C(N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCC3)nn2)CC1)c1ccc(-c2ccccc2F)cc1 244874386 XAJKEWXYBGZAPG-OYRHEFFESA-N 461.541 4.234 0 50 JIAA C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)Nc1ccc2c(c1)OCCCO2 856993383 DPABBAQSDYYMCQ-XDHUDOTRSA-N 487.508 4.486 0 50 JIAA Cc1c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)cccc1-c1nnc2n1CCCCC2 917676749 JWEXDJCGDXEVEP-OAQYLSRUSA-N 469.589 4.460 0 50 JIAA CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCN(C[C@H](C)O)[C@H](CC)C2)cc1 1875325367 MKVHHLAOVSMZRE-OLIIYCFQSA-N 486.660 4.478 0 50 JIAA CCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(OC)c(Br)c2)cc1 1065633 YHXGJVQXDQHICT-GOSISDBHSA-N 458.399 4.293 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccc(Cl)c(Cl)c2)cc1 1093274 GWMUXDCDUUEWNL-UHFFFAOYSA-N 478.401 4.204 0 50 JIAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)cn1 1133210 ZLLSMXFWNUGVCW-UHFFFAOYSA-N 482.130 4.128 0 50 JIAA CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1137390 CYNZEDLOUXPSLC-UHFFFAOYSA-N 465.575 4.091 0 50 JIAA C[C@@H](Nc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc12)c1ccccc1 2858208 QAOXAVJTCGRBKU-HXUWFJFHSA-N 473.602 4.314 0 50 JIAA COc1cccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 2979943 PVJLTMQKGTXXSX-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCCN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)c1ccc(OCC)cc1 8588356 VQKFRXGJMWPVST-UHFFFAOYSA-N 467.591 4.232 0 50 JIAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccccc2-c2ccco2)CC3)c1 11814040 UBWHDZQOMBWJPM-LJQANCHMSA-N 471.561 4.096 0 50 JIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC2(CC[C@@H](CNC(=O)c3ccccc3F)O2)CC1 11880290 BIMPLPNDNVGRGI-XLIONFOSSA-N 474.960 4.217 0 50 JIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3F)nc3c(=O)[nH]cnc32)cc1 12462124 VBTFCVBCINACBK-UHFFFAOYSA-N 488.342 4.050 0 50 JIAA biogenic,in-vitro CC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13153025 GSLAHJGYYGNFGB-SALAOISXSA-N 479.532 4.385 0 50 JIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14752588 YQBYRPFUZUFZFE-LAUBAEHRSA-N 464.566 4.394 0 50 JIAA Cc1cc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)on1 20254619 ARNSNAKKVHIZKI-MRXNPFEDSA-N 474.508 4.469 0 50 JIAA CCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)c(C)c2)c(C)n1 20608277 WSKRCMBJMIVQNX-UHFFFAOYSA-N 457.596 4.237 0 50 JIAA O=C(/C=C/c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Br)cc1 100943766 HRBCCIQFPIHCMN-MPCDZXRYSA-N 463.331 4.413 0 50 JIAA COc1cc(C(=O)N(c2ccc(C)cc2)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC 101139830 LIHOKDHUFCSMIY-JOCHJYFZSA-N 488.540 4.308 0 50 JIAA Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2n1C(C)C 139629576 IXGZDCRFGCEEBU-UHFFFAOYSA-N 478.551 4.205 0 50 JIAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 248334168 LFTONDLZUNVIIA-ZEMPLXOASA-N 470.356 4.041 0 50 JIAA COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1O 263586629 WGFGIEFTOAIGDZ-HNNXBMFYSA-N 490.464 4.338 0 50 JIAA biogenic COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O 409413136 DJUKJFPKEAOSNZ-GBXCKJPGSA-N 480.605 4.438 0 50 JIAA biogenic CN(C1CCCCC1)S(=O)(=O)c1ccc(SC[C@@H](O)COCc2ccccc2Cl)nc1 1875255456 YIMKOXDHAJLJLJ-IBGZPJMESA-N 485.071 4.358 0 50 JIAA CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)C[C@H](O)c2ccccc2)cc1 1875324873 MLUKQLIJSLMHOX-DEOSSOPVSA-N 466.603 4.139 0 50 JIAA C[C@@H](Oc1ccc(F)cc1)C(=O)NCC1(NC(=O)CCc2cscc2Br)CCC1 2325828943 WHPTWLVPHLXFFI-CQSZACIVSA-N 483.403 4.205 0 50 JIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cc2ccccc2oc1=O 1150247 PVECZOUIBQPFSW-SANMLTNESA-N 459.885 4.454 0 50 JIAA CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc(OC)cc2)NC(=O)c2ccc(OC)cc2)cc1 1158191 QDRILFAILRDYFL-ULJHMMPZSA-N 474.513 4.290 0 50 JIAA COC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192077 KCMPZDRPWUKMKK-MRXNPFEDSA-N 452.763 4.128 0 50 JIAA COC(=O)C(C(=O)OC)[C@H](c1ccc(Br)cc1)[C@@H](C)C(=O)c1ccc(F)cc1 2853139 KSMDRHDZNOSKLH-PXAZEXFGSA-N 451.288 4.153 0 50 JIAA CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5706845 YUEGQHAZMUWZEV-PKTZIBPZSA-N 452.551 4.206 0 50 JIAA CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNCCc2ccccc2)CC1 12099136 ZTQIXNVRYJRMAC-UHFFFAOYSA-N 477.605 4.364 0 50 JIAA O=C(c1ccc(N2CCC(NCc3cc(C(F)(F)F)ccc3F)CC2)cc1)N1CCC[C@@H](CO)C1 12099555 ZHGJJFZTIIGZAI-GOSISDBHSA-N 493.545 4.448 0 50 JIAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(Cc1ccccc1F)CC2 14532204 LHLJEMHEPPVOIU-UHFFFAOYSA-N 461.566 4.015 0 50 JIAA CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@H](N(C)Cc1nc3ccccc3s1)CC2 14741453 LIKOQDCUBJADEC-LJQANCHMSA-N 459.619 4.084 0 50 JIAA Cc1ccsc1C(=O)N1CCC[C@H](COc2ccc(CN(C)Cc3nonc3C)cc2)C1 14962079 XJJXEMFPSCJRAZ-FQEVSTJZSA-N 454.596 4.311 0 50 JIAA O=c1c2c3c(sc2ncn1CC1CCCCC1)C[C@@H](N1CCN(C2CCCC2)CC1)CC3 19835906 CKRDPIYGXZUCJA-NRFANRHFSA-N 454.684 4.456 0 50 JIAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(C)s5)CC4)c3C2=O)cc1 64066625 AQDWCUXSAYJUES-UHFFFAOYSA-N 461.587 4.184 0 50 JIAA O=C(NC[C@H](O)COc1cccc(C(F)(F)F)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 115874903 UEBXMHROMOZXJV-NZQKXSOJSA-N 485.458 4.329 0 50 JIAA CCOC(=O)C[C@@H]1CN(Cc2ccccc2)C[C@@H](CC(=O)OCC)N1[C@@H](C)c1ccccc1 213362929 ASQZRWZUGVODSG-FTBPSBKWSA-N 452.595 4.209 0 50 JIAA Cc1nn(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1Br 725346800 PXCGUDHQYAWWIM-HXUWFJFHSA-N 484.350 4.254 0 50 JIAA Cc1ccc2nc([C@H]3CCCN(C(=O)CN4C(=O)N[C@@](C)(c5ccc6ccccc6c5)C4=O)C3)[nH]c2c1 727488164 KLDFKVBQUVSNGL-LGGPFLRQSA-N 495.583 4.198 0 50 JIAA O=C(Nc1ccc(Br)cc1Br)[C@H]1CCN(C(=O)c2ccccc2)C1 1350009851 YTRSVWOJBHXPOE-ZDUSSCGKSA-N 452.146 4.312 0 50 JIAA COC(=O)c1c(C(C)(C)C)csc1NC(=O)N1CCC([C@@H](C(N)=O)c2ccccc2)CC1 2325827036 SQUYQTCZLYGUKO-SFHVURJKSA-N 457.596 4.345 0 50 JIAA Cc1ccsc1-c1nc(=NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)s[nH]1 2325862228 NJGQEPRYBWJDCQ-UHFFFAOYSA-N 453.515 4.266 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC 1079770 ZJAOFRULQUUOLM-UHFFFAOYSA-N 488.993 4.439 0 50 JIAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCCCCC1 1104020 KCEDOCUCZSKFBE-UHFFFAOYSA-N 465.413 4.043 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)/C(=C/c1ccccc1)c1ccccc1 1126533 ZAVBDIVUZANCMA-PTGBLXJZSA-N 456.527 4.457 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 2671603 ZWTVUJRERMGXCL-NLZIUFDSSA-N 486.618 4.349 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCCOc1ccc(Cl)cc1 2873097 DHEGBDLUJOVTPQ-UHFFFAOYSA-N 465.962 4.326 0 50 JIAA CSc1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2876360 RHBUUHFYSNHFAE-UHFFFAOYSA-N 456.589 4.392 0 50 JIAA Cn1c(=O)c2cc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)sc2c2ccccc21 8595947 LONTVZISNBWSNE-UHFFFAOYSA-N 495.048 4.349 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCC[C@H](c3ccccc3)C2)c1 12330724 MIOOIFHVFNBBCH-QHCPKHFHSA-N 457.574 4.379 0 50 JIAA COc1ccccc1NC(=O)COc1c(I)cc(CNCC(C)C)cc1OC 12382290 NLMXJFOWKIOVIR-UHFFFAOYSA-N 498.361 4.072 0 50 JIAA COc1cccc(NC(=O)c2cc(NC3CCCCC3)cc(S(=O)(=O)N3CCCC3)c2)c1 14538114 PEPBEFGKQISMRQ-UHFFFAOYSA-N 457.596 4.477 0 50 JIAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)COc2ccccc2)CC1 14881448 RZLHXVFMSKCTOD-XMMPIXPASA-N 472.626 4.266 0 50 JIAA COc1ccc(C2(CNC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)CCOCC2)cc1 16362068 KKWWKPCGFYTYCX-UHFFFAOYSA-N 474.557 4.191 0 50 JIAA CC(C)C[C@@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18119389 XGVPQOZZWLTRQO-FBQJVNEBSA-N 456.586 4.306 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1CC1CCCC1 55153822 KKXXVLCGXBJEQL-UHFFFAOYSA-N 495.708 4.118 0 50 JIAA Cc1ccc(Nc2ccc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nn2)nc1 72441906 AZOFCEZZMOVPOA-UHFFFAOYSA-N 486.601 4.102 0 50 JIAA O=C(Nc1ccc(Cl)cc1Cl)C(=O)[C@@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21 100721842 AACIAKQJXZKKOL-NQIIRXRSSA-N 469.280 4.307 0 50 JIAA O=C(O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 101257688 FTWQNFDVCXCPGQ-UHFFFAOYSA-N 489.480 4.041 0 50 JIAA CCCC[C@H](CC(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239254606 YMBRBFFTAJKUOY-HYJAACQJSA-N 463.574 4.111 0 50 JIAA Cc1ccccc1S(=O)(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 242302382 YSDOJLQDBPOMIQ-QFIPXVFZSA-N 471.376 4.490 0 50 JIAA COc1ccc([C@@H](CC(=O)NCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1O 253471386 QVPLGIXYOWXCPX-LJQANCHMSA-N 463.461 4.190 0 50 JIAA COc1ccc([C@H](CC(=O)Nc2ccc3cc[nH]c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415402 FWOOVVYBBBYWDJ-SFHVURJKSA-N 478.501 4.322 0 50 JIAA biogenic COc1ccc([C@@H](CC(=O)Nc2cccc3[nH]ccc23)c2c(O)oc(C)cc2=O)c(OC)c1OC 888090382 VLSPKVXRHMJOGY-QGZVFWFLSA-N 478.501 4.322 0 50 JIAA O=C(Nc1cccc(C[S@@](=O)c2ccccc2)c1)N[C@@H]1CCCN(c2ccccc2F)C1=O 1875280257 KJVVJAYCOQXLMN-DHYKOVJISA-N 465.550 4.451 0 50 JIAA COc1cccc(-c2csc(NC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)n2)c1 1875331786 CMQWJLSNCIHOGM-UHFFFAOYSA-N 470.510 4.476 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 652509 RWRZJJJWCPYBCQ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OCC)C1c1cc(OC)ccc1OC 1066576 PCILWZMNKOELLK-UHFFFAOYSA-N 465.546 4.240 0 50 JIAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 1170457 YTHCLAYQIHYPLT-UHFFFAOYSA-N 455.482 4.341 0 50 JIAA COc1cc(C=O)cc(I)c1OS(=O)(=O)c1ccc2ccccc2c1 2812658 CLAAKACELMYQIJ-UHFFFAOYSA-N 468.268 4.033 0 50 JIAA Cc1ccccc1CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 2836607 BGRKWDAUMWAQFT-UHFFFAOYSA-N 472.950 4.207 0 50 JIAA CCc1ccc(OC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 9371813 OMPZAARXKLPHCU-NBAFEDJBSA-N 451.522 4.437 0 50 JIAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1cccn1-c1ccccn1)CC2 11783731 RSVXQCTWELJESU-SXOMAYOGSA-N 482.584 4.499 0 50 JIAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 12078334 OCRHOVSUXUHZEA-IBGZPJMESA-N 480.512 4.327 0 50 JIAA Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(N4CCOCC4)cc3)c(N(C)C)nc12 12079966 LNHDKEGWNJZOEP-AREMUKBSSA-N 488.632 4.267 0 50 JIAA Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 14994741 VZGDIEHKPMWRAD-NRFANRHFSA-N 462.525 4.085 0 50 JIAA CN(C(=O)C1CC1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@H]2CC(=O)c3ccccc32)CC1 15005372 MVRAZQAAYNJMLS-UKILVPOCSA-N 480.555 4.353 0 50 JIAA COc1ccc(NC(=O)[C@H](C)n2nc(-c3ccc(C)c(NC(C)=O)c3)ccc2=O)cc1Cl 16624686 AYZAUNYEDNACNX-AWEZNQCLSA-N 454.914 4.039 0 50 JIAA CN(Cc1cccc(O)c1)C(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 918334359 NYMZSUZXEFXYAY-UHFFFAOYSA-N 458.967 4.139 0 50 JIAA COc1ccc(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1OCCN 1857701889 WXIDYEQFFTUYNZ-VWLOTQADSA-N 495.664 4.135 0 50 JIAA Cc1ccc2c(C)c(CCC(=O)OCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=O)oc2c1 1875256184 PVJDDGGDCYJRIJ-QFIPXVFZSA-N 491.540 4.021 0 50 JIAA CC(=O)Nc1cc(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)ccc1C 1875288229 SWMXQCRJLXBQBI-KRWDZBQOSA-N 470.537 4.067 0 50 JIAA Cc1cc(F)c(C(=O)NC2CC3(CCN(C(=O)c4ccc(OC(F)F)cc4)C3)C2)cc1F 1875325781 CUOCYCWHTHPUDM-UHFFFAOYSA-N 450.432 4.299 0 50 JIAA Cc1cc(F)ncc1C(=O)N[C@H](C)CC1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1 1875383170 JMPQUCMROOPYHO-CYBMUJFWSA-N 453.345 4.292 0 50 JIAA Cc1ccc(Sc2ccc(N3CCN(C(=O)c4ccc(=O)n(-c5cnn(C)c5)c4)CC3)cc2)c(C)c1 2325770880 ZOPIHUXXVLAVMF-UHFFFAOYSA-N 499.640 4.301 0 50 JIAA NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 1049315 ZKRUAUHOSOOYMU-UHFFFAOYSA-N 463.950 4.417 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 1150387 JAFSQSIWEPVYSX-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)Nc1ccccc1F 8609227 VWSITDUKKBKUTR-NRFANRHFSA-N 458.518 4.399 0 50 JIAA CC(C)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1 8673256 IZKUAFHNJJWCIK-UHFFFAOYSA-N 454.577 4.136 0 50 JIAA C[C@@H](CNS(=O)(=O)c1ccc(F)c(F)c1)Oc1cccc(CN(C)Cc2ccsc2)c1 12035307 JYMHLTGTXCQXHQ-INIZCTEOSA-N 466.575 4.404 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3cccc(C)c3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 12037501 RQHGTJDXKAVGSV-HHHXNRCGSA-N 488.632 4.281 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3cccs3)CC2)N1CCc1ccccc1 14542481 JZJLBSDQDAOVDA-UHFFFAOYSA-N 460.603 4.185 0 50 JIAA COc1ccccc1OC1CCN(C(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)CC1 14881583 GKYZTHIRYRKVAP-AREMUKBSSA-N 470.997 4.390 0 50 JIAA Cc1nc(CN(C)C(=O)c2c(CCc3ccccc3)n(C[C@H]3CCCO3)c(C)cc2=O)cs1 14998346 LXCUPAFCOFPAGV-JOCHJYFZSA-N 465.619 4.158 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)ccc1N1CCOCC1 16425954 QXVMIJYSVDNBFI-UXHICEINSA-N 497.979 4.343 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c(C)c3)CC2=O)c1 239274810 ASEBZKKFJKZQKM-GPDRCSLYSA-N 486.568 4.272 0 50 JIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239402607 QVKFTWBBLOQXEA-ZORPKWTQSA-N 460.961 4.251 0 50 JIAA COc1ccc([C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1O 257540552 STRXHQIGBQOYKZ-INIZCTEOSA-N 479.407 4.427 0 50 JIAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(F)c(Br)c5)no4)c3CO2)c1 263619281 XWYWJGMLOBRLNT-KRWDZBQOSA-N 472.274 4.177 0 50 JIAA C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Cc2n[nH]c3ccccc23)CC1 303005388 IHNCVRVOYSAIMW-HNNXBMFYSA-N 484.482 4.080 0 50 JIAA CC[C@H](CNC(=O)NCCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)Oc1ccccc1F 1875326171 CVXZZPJLKPKSGN-PZJWPPBQSA-N 491.629 4.088 0 50 JIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4c(C)nn(C)c4C)c3N2)cc1 884674 PEFBSPJBWGCVFB-VQTJNVASSA-N 460.504 4.474 0 50 JIAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc2c(c1)OCO2 1117700 GYFMWXZBTWADQF-UHFFFAOYSA-N 452.879 4.399 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccccc2)cc1OC 1199416 ZEWHMLKZFIIZAB-UHFFFAOYSA-N 468.575 4.150 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(OC)cc(OC)c1 2212918 GZWBOLOLXNEPFR-UHFFFAOYSA-N 477.384 4.476 0 50 JIAA Cc1ccc(N(Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)S(C)(=O)=O)cc1C 2648444 JGALHXRSJOHERD-UHFFFAOYSA-N 477.630 4.232 0 50 JIAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 14992050 UOAXBTCBPBHDCA-GOTSBHOMSA-N 477.634 4.321 0 50 JIAA CCS(=O)(=O)Nc1cc(C(=O)N(C)CCc2ccccc2)c2c(c1)nc(-c1ccccc1)n2C 14995195 YGGPKWMGMQWKCI-UHFFFAOYSA-N 476.602 4.317 0 50 JIAA CC[C@@H](O)CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 14999876 FSPDTBTYJFHRAY-QGZVFWFLSA-N 451.527 4.006 0 50 JIAA Cc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)c(Cl)c2)n1C 16448753 HOJRIKOUAHKLDX-UHFFFAOYSA-N 478.405 4.134 0 50 JIAA O=C(c1cccs1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20775325 STMGHSKUGRYBRM-VWLOTQADSA-N 490.673 4.392 0 50 JIAA CCNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1cccc(Cl)c1 32511816 PKUZAGOWBXYIQV-URXFXBBRSA-N 451.998 4.371 0 50 JIAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)c1 169758455 XBXKLIVCEDNTMQ-KRWDZBQOSA-N 454.284 4.038 0 50 JIAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 263615093 AMSRLHHSPWNMRP-QHCPKHFHSA-N 498.027 4.062 0 50 JIAA O=C([C@H]1CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2O1)N1CCOCC1 733656792 CUUUPTLCVYZUEK-HHHXNRCGSA-N 479.536 4.168 0 50 JIAA Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2)cc1 866697253 KUCFQEBAWKUDKG-UHFFFAOYSA-N 494.356 4.293 0 50 JIAA Cc1cc(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCO[C@@H](C)C2)c2c(C3CC3)noc2n1 1875254894 SHIXLEJGIITGDA-LIRRHRJNSA-N 472.948 4.393 0 50 JIAA Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 1162943 QITLYWGXTDAEGC-UHFFFAOYSA-N 486.977 4.249 0 50 JIAA COc1cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(I)c1O 1168885 KKEDKDJHBWBKDM-INIZCTEOSA-N 494.314 4.082 0 50 JIAA COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 1173457 DJGDQWVZXKBMEM-UHFFFAOYSA-N 470.616 4.237 0 50 JIAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 1177197 XTIAYBHFKIOSKS-NRFANRHFSA-N 492.325 4.083 0 50 JIAA CCOC(=O)c1sc(N[C@H](NC(=O)c2ccco2)C(=O)c2ccccc2)c(C(=O)OCC)c1C 8397013 GKRYBLKTIDPLIT-FQEVSTJZSA-N 484.530 4.054 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)CCn3ccc(C)n3)cc12 15072562 UQSVECWCOWZEET-UHFFFAOYSA-N 477.565 4.035 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)C2)cc1 229602488 MNRCPEADUVQOEP-YIXXDRMTSA-N 490.625 4.270 0 50 JIAA Cn1c(Cc2ccccc2)nc2cc(NC=O)cc(C(=O)N[C@@H](CCn3ccnc3)c3ccccc3)c21 299764467 HAHGCLYLEYLRMH-VWLOTQADSA-N 492.583 4.490 0 50 JIAA COc1ccccc1C[C@@](C)(CO)NCc1coc(-c2ccc(I)cc2)n1 1875316976 KCBRFTPZWXSCMX-NRFANRHFSA-N 478.330 4.038 0 50 JIAA Cn1c2ccccc2c2cc(S(=O)(=O)NC(=O)COc3ccc(C(=O)c4ccccc4)cc3)ccc21 2325877470 RNRWKTGQCLFHGV-UHFFFAOYSA-N 498.560 4.446 0 50 JIAA COC(=O)c1c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)sc2c1CCCC2 951149 RYNLQHRSHRUOAK-UHFFFAOYSA-N 460.511 4.466 0 50 JIAA O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1Cl)c1sccc12 9116899 INILNBAYVGPIMS-UHFFFAOYSA-N 455.952 4.437 0 50 JIAA CS(=O)(=O)Nc1cc(CNCc2ccc3cccnc3c2)cc(C(=O)Nc2ccccc2)c1 11912325 PGGJJTBKQHWOBE-UHFFFAOYSA-N 460.559 4.148 0 50 JIAA CCOC(=O)C1CCN(C2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)CC1 12151675 VYNPAXZMRXGBGQ-NRFANRHFSA-N 463.622 4.422 0 50 JIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1ccc(N3CCN(C)CC3)cc1)O2 12159125 DOXSGXOJZBJEIG-RUZDIDTESA-N 469.585 4.042 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)[C@@H](C)c3nccs3)c21 12508376 LDRATMBVQJZFOZ-INIZCTEOSA-N 469.611 4.491 0 50 JIAA O=C(c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1)N1CCN(c2ccccc2)CC1 12513427 ZEZVRWSIKIFOIH-UHFFFAOYSA-N 456.575 4.231 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 15070409 VARCDRUKLDAGJC-KDYSTLNUSA-N 468.569 4.123 0 50 JIAA Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c(C)c2cc1C 18037337 LJOBMOVTILAWGB-CALCHBBNSA-N 456.564 4.408 0 50 JIAA CC(C)CN1C[C@@H](OCc2ccncc2)CN(Cc2cnc(-c3ccccc3)s2)CC1=O 20449767 MPCFMVXLTLJXLV-QFIPXVFZSA-N 450.608 4.091 0 50 JIAA CC(=O)n1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c2ccccc21 55242751 BJNYDOPBCJHHNS-UHFFFAOYSA-N 498.608 4.481 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239377546 OBWHRPCXZKPMIH-HXIANDDZSA-N 464.315 4.226 0 50 JIAA COCCn1ccc2c(NC(=O)[C@H]3CC[C@H](Cn4cnc5ccccc5c4=O)CC3)cccc21 252475246 WTWAWHXRAIWBSH-MXVIHJGJSA-N 458.562 4.443 0 50 JIAA CC(=O)Nc1ccc(CCNC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)cc1 303228286 UQGLJGBXIHDDBD-UHFFFAOYSA-N 470.323 4.225 0 50 JIAA O=C1CC[C@H](N2CCC[C@H](c3nc4ccccc4[nH]3)C2)CCN1CCOc1ccc(F)cc1 826588525 HOUXANTYNPREHV-FPOVZHCZSA-N 450.558 4.342 0 50 JIAA COC(=O)C[C@H](NC(=O)C[C@H]1c2ccccc2CCN1C(C)=O)c1cc(Cl)cc(Cl)c1 1875347956 ZLALIOKQRJMEJT-SFTDATJTSA-N 463.361 4.250 0 50 JIAA O=C(COc1ccc(Cl)cc1)NCc1cccc(CNC(=O)COc2ccc(Cl)cc2)c1 671635 CNSJTPFIARCVBX-UHFFFAOYSA-N 473.356 4.384 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC 919972 OVDNFSDMBKYGTR-UHFFFAOYSA-N 450.442 4.305 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1cc(Cl)ccc1Cl 1122120 HPNWKCHEGOGBDQ-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA COc1ccc(Cl)cc1S(=O)(=O)N(C)C[C@H](O)Cn1c2ccccc2c2ccccc21 1131208 WVSBYLVMWUVZBE-KRWDZBQOSA-N 458.967 4.138 0 50 JIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)s1 1153668 OAXHCFAQAAASBJ-UHFFFAOYSA-N 457.364 4.460 0 50 JIAA C[C@H](CNC(=O)COc1ccc(Cl)cc1Cl)NC(=O)COc1ccc(Cl)cc1Cl 2983650 JXGCNVUNUFLANI-LLVKDONJSA-N 480.175 4.379 0 50 JIAA Cc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)c1 8607229 ZTZZPOPIMNXQRN-UHFFFAOYSA-N 462.531 4.192 0 50 JIAA O=C(/C=C/c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 8833994 LYTBZGAJDUHEJQ-LEJURUINSA-N 457.526 4.452 0 50 JIAA biogenic CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cn3ccsc3n2)CC1 11784587 PEIQQFUHRLTJBK-HSZRJFAPSA-N 473.602 4.027 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccc(Cl)cc1)CC2 14532427 FANJRBZKZPJNCZ-UHFFFAOYSA-N 486.012 4.184 0 50 JIAA CCN1CCCC[C@H]1C(=O)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14881943 TXNCGHOEMBUXCM-NDEPHWFRSA-N 491.676 4.463 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)c1ccc(C)c(C)c1)C2 14983926 AZNAABVMVHOIQZ-UHFFFAOYSA-N 498.626 4.459 0 50 JIAA CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)cc1 18142704 KFZICEFEKRUAJC-DEOSSOPVSA-N 453.558 4.239 0 50 JIAA Cc1nn(C)c(C)c1Cn1nc(C)c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c1C 20607003 IJMDFVWLQCGLGU-UHFFFAOYSA-N 465.505 4.118 0 50 JIAA COc1ccc(/C=C/C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)cc1 299782966 WJDJBXYRVUZJRZ-YPNIWSFNSA-N 482.581 4.058 0 50 JIAA CC(C)(C)OC(=O)NC1(C(=O)O)[C@H]2C[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 309696015 SIXXQXYNCMTPGI-IRXDYDNUSA-N 478.545 4.235 0 50 JIAA CC(C)(C)OC(=O)N1CC[C@@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685948785 CCDFDFQWAURBIC-QGZVFWFLSA-N 466.534 4.332 0 50 JIAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)N[C@H]3CCCc4nc(O)c(C(N)=O)cc43)c2c1 825355043 OWKJUBJWUJWWAZ-NRFANRHFSA-N 452.514 4.217 0 50 JIAA CC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cnc3c(c2)C[C@@H](NC(=O)OC(C)(C)C)CC3)c1 1458355486 PMTVDNAQRKWREC-LPHOPBHVSA-N 453.539 4.072 0 50 JIAA COc1cc(Br)ccc1S(=O)(=O)N1CCN(Cc2cccc3ccccc23)CC1 2325874211 DOKVCGOPTPYUBS-UHFFFAOYSA-N 475.408 4.117 0 50 JIAA COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1019205 OLMWYXUZRAPQKA-UHFFFAOYSA-N 461.923 4.158 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(C)cc2)cc1OC 1149583 GTYRWFLQSRJLDN-UHFFFAOYSA-N 460.596 4.047 0 50 JIAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1152720 GLFIBXLXQHGYOV-UHFFFAOYSA-N 485.993 4.312 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3ccc(C(F)(F)F)cc3F)CCC(=O)N2)cc1 11998948 SYUZDVFHWNTTQX-QFIPXVFZSA-N 452.448 4.141 0 50 JIAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)o1 12452251 NNXAEYVHXMRSEQ-UHFFFAOYSA-N 490.604 4.160 0 50 JIAA O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14532944 AWJDXMHNJFZMGE-JLRUASKGSA-N 475.608 4.237 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@@H](NCCCN1CCCC1)CC3 15068879 HPZYSTYZPIMGLH-IBGZPJMESA-N 471.070 4.287 0 50 JIAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@@H]2C1 18145537 VVCWJEDYCKNMKU-ZNZDAUKMSA-N 488.325 4.469 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)CN1Cc1cccc(C(F)(F)F)c1 55569009 VMUGCBPKSZRTND-GCJKJVERSA-N 471.479 4.108 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239415372 UGFHVYFTQTZOJQ-FMWSTDPOSA-N 470.525 4.063 0 50 JIAA COc1ccc2c(c1)c(-c1nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]1)cn2CC(=O)O 1848443502 WQTICYHDTNMJCD-UHFFFAOYSA-N 471.469 4.426 0 50 JIAA Ic1cc2c(NCC3(c4ccc5c(c4)OCO5)CC3)ncnc2s1 1875341377 QOBOWPXRSIDVSF-UHFFFAOYSA-N 451.289 4.168 0 50 JIAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)c2ccc(OC(F)(F)F)cc2)CCCN1 2356161905 OVQRHDFXIQWKKW-OAQYLSRUSA-N 463.500 4.049 0 50 JIAA CC(=O)N1CCc2nc3sc(C(=O)Nc4cccc(F)c4)c(N)c3c(C(F)(F)F)c2C1 1428874 AANOFVROXUWPEF-UHFFFAOYSA-N 452.433 4.193 0 50 JIAA Cc1ccc(OCCNC(=O)Nc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2C)cc1 6269645 PSGOKMGNNNFJSY-UHFFFAOYSA-N 460.581 4.070 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c1 9805576 PDVHLLSBMLAPAK-UHFFFAOYSA-N 481.574 4.230 0 50 JIAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4ccncc4)c(C)o3)c2)cc1 11840244 BBSBGRKYGPNMNH-UHFFFAOYSA-N 456.502 4.301 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3cccc(C(F)(F)F)c3)CCC(=O)N2)cc1OC 11881821 VJBWVIJRTFVCKY-HSZRJFAPSA-N 464.484 4.011 0 50 JIAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3cccs3)C4=O)CC2)cc1OC 12149228 YFEAENNBVHPWDP-GOSISDBHSA-N 491.613 4.445 0 50 JIAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCC[C@@H](OCc4ccccc4)C3)CCC(=O)N2)c1 12245686 MHMCTGAXLKEQLR-YIXXDRMTSA-N 468.569 4.014 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccc(CN3CCCCC3)cc2)cc(NC(=O)c2ccoc2)c1 14983825 AJMQGGUVUPVOQZ-UHFFFAOYSA-N 475.545 4.234 0 50 JIAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 15768225 YBOWZNZULASHOO-LDADJPATSA-N 455.264 4.150 0 50 JIAA O=Cn1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 71788161 JUBHNFTUFSVYOJ-DEOSSOPVSA-N 454.482 4.214 0 50 JIAA in-vitro O=S(=O)(c1ccc(Cc2nc(-c3ccc(F)c(Br)c3)no2)cc1)N1CCCCC1 2325850043 KGMIPGIQYBAQKO-UHFFFAOYSA-N 480.359 4.404 0 50 JIAA O=C(N[C@@H](Cc1csc(Br)c1)C(=O)O)c1[nH]c2ccccc2c1Br 2325875951 GUIDJMKNYRJRJS-NSHDSACASA-N 472.158 4.180 0 50 JIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)cc1 1049225 XDUHBOHSGAWHMX-UHFFFAOYSA-N 473.392 4.451 0 50 JIAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 3878006 VXDWKAWBLKKJRZ-OAHLLOKOSA-N 454.807 4.454 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCCC[C@@H]2c2cccnc2)CC(=O)N(C2CCCC2)C1=O 11791021 YCQCXTPNZQKIOD-UFHPHHKVSA-N 459.590 4.473 0 50 JIAA CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1(c2ccccc2)CCCCC1)C3 12130910 DUPJPQYAURXZFN-OAQYLSRUSA-N 464.679 4.369 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(CCc2ccccn2)C1=O 12509110 DJKIIWLLBWPLQF-MHZLTWQESA-N 494.661 4.208 0 50 JIAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2c[nH]c4ccccc24)C3)cc1 14530681 OKNBWYRWTBPDPY-UHFFFAOYSA-N 497.599 4.292 0 50 JIAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)c3cncs3)C4)cccc2n1 14746861 WBLCGZFDGZSWGH-UHFFFAOYSA-N 456.571 4.437 0 50 JIAA CCOc1ccccc1N1CCN(C(=O)c2sc3ncnc(N[C@H](CC)COC)c3c2C)CC1 14999802 JFCHVUSQJFXLLG-GOSISDBHSA-N 483.638 4.198 0 50 JIAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCCCN2CCOCC2)cc1 19898478 FNHXIFSUDODDKZ-UHFFFAOYSA-N 475.998 4.270 0 50 JIAA CC(C)(C)c1nc2c(Br)nc(I)c([Si](C)(C)C)c2o1 169794263 HJMKIKRLZICYST-UHFFFAOYSA-N 453.194 4.433 0 50 JIAA in-vitro CC(C)COC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)CC2)cc1 239439249 ZQIWBQZATGLITM-CZXRCNQLSA-N 490.600 4.050 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccc(O)cc2)cc1 248116442 PPUFKTPRGYIQNU-XLXGLBAESA-N 490.606 4.128 0 50 JIAA CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(Cl)ccc4C)c3N)c(C)o2)cc1OC 263615460 CNDCNRJSCILUEH-UHFFFAOYSA-N 496.955 4.493 0 50 JIAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O 409415211 WZVPSJHNNKAJFN-XUZZJYLKSA-N 484.637 4.178 0 50 JIAA biogenic N[C@]1(C(=O)Nc2ccc(SC(F)(F)F)nc2)CCc2c1ccc(F)c2Br 952881024 PRLYAZVQWPNEEO-OAHLLOKOSA-N 450.255 4.334 0 50 JIAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N3CCC([C@@H]4C(=O)Nc5ccccc54)CC3)C2)c1 1318185925 FSQPTDJGSVMVTD-OFVILXPXSA-N 459.590 4.130 0 50 JIAA Cc1cc(NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)nn1-c1cccc(C(F)(F)F)c1 1461318724 VKEJFVKXBOVMJM-HNNXBMFYSA-N 458.440 4.342 0 50 JIAA O=C(N=c1cc(-c2ccccc2)[nH][nH]1)Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1 1875280374 ZRRWFBNLDJKWTE-UHFFFAOYSA-N 450.506 4.039 0 50 JIAA Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@H](CC1CC(F)(F)C1)C(=O)O 2325875748 AXTUQHCMQHFNPF-QGZVFWFLSA-N 453.283 4.438 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1 1127952 GIZZYPRPABIREG-UHFFFAOYSA-N 495.601 4.058 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1207159 BATDYIJEEWBGSG-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cn2)C(Cl)(Cl)Cl)c1 1446613 PBZJLVPENCLOTH-AWEZNQCLSA-N 452.194 4.456 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1Cl 2851747 PPBUFPIIBUIJGV-UHFFFAOYSA-N 482.183 4.169 0 50 JIAA CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)NC1=S 9295978 SLUJQYAHBOCDNK-PXNMLYILSA-N 465.344 4.253 0 50 JIAA Cc1nn(C)cc1CN1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 12244493 JSYSOTPHJVPMGA-VWLOTQADSA-N 452.574 4.365 0 50 JIAA CC(C)C[C@]1(C2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2cccs2)C1=O 12281349 GRYSYPZSUCVWNZ-AREMUKBSSA-N 483.634 4.268 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)N2CCCCCCC2)c1=O 14882156 VAPFKJMGBBTWBA-QFIPXVFZSA-N 471.642 4.276 0 50 JIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCCOc1ccccc1C 15800652 FGUHDLNWDAIVKT-BOPFTXTBSA-N 463.353 4.363 0 50 JIAA CCN(CC)S(=O)(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 15905929 WIURICQQHJAKHR-TXFWVUOCSA-N 486.593 4.114 0 50 JIAA CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1 16400890 NYHVPRYTHABLNQ-UHFFFAOYSA-N 455.605 4.230 0 50 JIAA NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1 19922730 WJQFDPLKOXZMOK-UHFFFAOYSA-N 475.408 4.008 0 50 JIAA COC(=O)CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 20388100 JTKGZENPCGLGFO-XUZZJYLKSA-N 490.570 4.066 0 50 JIAA Cc1nc2ccccc2nc1CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 55357943 SLPIPPLVFJDPBN-UHFFFAOYSA-N 469.014 4.279 0 50 JIAA Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(-n2cnc(C)c2C)n1 82230441 GVGZIVAOPOBCJB-UHFFFAOYSA-N 452.562 4.217 0 50 JIAA CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 105059567 ICWBPLBETGRFDW-BIYDSLDMSA-N 490.552 4.230 0 50 JIAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 137548659 DKVYRRTUBAJEII-BHDDXSALSA-N 450.878 4.105 0 50 JIAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@H]3CC[C@H](c4ccccc4F)C3)cn2)CC1 1875327129 RPHVMLNHYLDNJP-ROUUACIJSA-N 484.576 4.131 0 50 JIAA COC(=O)c1c(C)ccnc1N1CC[C@H](C2CCN(C(=O)[C@H]3CCCC[C@@H]3C3CC3)CC2)C1 1875337765 FJISYNHVQJJGCA-ZRBLBEILSA-N 453.627 4.458 0 50 JIAA CC[C@@H](NC(=O)CC1(CC(=O)Nc2nccs2)CCCCC1)C(=O)NCc1cccs1 2325850889 KNMHZMNZGYDIKB-QGZVFWFLSA-N 462.641 4.085 0 50 JIAA O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(Cl)cc1Cl 679140 UZPGZXFTHCYZHA-UHFFFAOYSA-N 452.104 4.120 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCC2 919719 NCNIWAPIKKFPGN-QMTHXVAHSA-N 465.457 4.038 0 50 JIAA Cc1nn(C)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1Br 2776858 MQBVKBBEIDAALI-LBPRGKRZSA-N 492.443 4.106 0 50 JIAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3N)oc12 3612753 OSIXBVRTZGJKJX-UHFFFAOYSA-N 478.559 4.268 0 50 JIAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8454874 FXRDNYNLKRYDIY-FJWZAKCXSA-N 489.984 4.429 0 50 JIAA O=C(Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1cccc(F)c1 8607706 MHHUTVVEQIIVME-UHFFFAOYSA-N 477.517 4.383 0 50 JIAA COc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(C)c1C 12001373 MDQRUYHVSNPQML-HSZRJFAPSA-N 450.627 4.048 0 50 JIAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(C(=O)OC)n2CCOC 14731694 CRPDJWZDPSNVAM-QGZVFWFLSA-N 452.555 4.251 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1cc(-c2ccccc2)n[nH]1 15067345 RIUOXRLDTKZMJS-QHCPKHFHSA-N 471.517 4.088 0 50 JIAA COC(=O)c1c(N[C@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)sc2c1CCCCC2 20406675 HMTLUUALBJQKLC-HXUWFJFHSA-N 451.470 4.051 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCCCCC4)C3)c2C1=O 39442458 LTVMAKWWQZIULB-ROUUACIJSA-N 466.607 4.119 0 50 JIAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 101880163 XKFCEXRRULRSHR-VUEDXXQZSA-N 452.304 4.022 0 50 JIAA CN(C)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(F)cc1F 238924229 RDSDWMZOBSZRJY-GOSISDBHSA-N 450.283 4.415 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239402597 QVAXQHPOXLYNKN-LEZSPFLNSA-N 463.331 4.259 0 50 JIAA Cc1ccc2[nH]c(SCC(=O)N3CCc4c(cnc(C)c4CNC(=O)c4ccsc4)C3)nc2c1 299785195 KJEHPPSVQSXDHM-UHFFFAOYSA-N 491.642 4.243 0 50 JIAA Cn1ncc(C(=O)NC[C@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)c1Cc1ccccc1 2325817825 LIGUOWYIJGSSSV-DEOSSOPVSA-N 460.578 4.275 0 50 JIAA Cc1nn2c(C(F)(F)F)ccnc2c1S(=O)(=O)N1CCCc2cc(Br)c(F)cc21 2325828423 GPAICJFYRAELJZ-UHFFFAOYSA-N 493.280 4.100 0 50 JIAA O=C(N[C@@H](CO)c1cccc(F)c1)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1 2325861958 DNXQQQZJWNDQFH-SANMLTNESA-N 467.504 4.144 0 50 JIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3cc(OC)c(OC)c(OC)c3)cc12 633084 RXHWPTVYLRMOEK-UHFFFAOYSA-N 490.512 4.443 0 50 JIAA CCn1cc(CNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)cn1 653749 RXCCWSQXSOSDGP-UHFFFAOYSA-N 454.865 4.276 0 50 JIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3N2)cc1OC 867128 HBWUGFIMWDRMMN-SWLSCSKDSA-N 458.868 4.450 0 50 JIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 885096 VVXRLJDOODMVKB-UHFFFAOYSA-N 459.365 4.279 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(SC)c3)C2)cc1Cl 1061567 JPKRJOVXBPKXQT-CQSZACIVSA-N 455.001 4.110 0 50 JIAA Cc1sc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n(-c3ccccc3)c(=O)c2c1C 1141884 INOPBPPDUWMVHW-UHFFFAOYSA-N 479.583 4.201 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)Cc2ccccc2)cc1 1161583 FGWDZMZBXCHUCA-UHFFFAOYSA-N 456.589 4.247 0 50 JIAA CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OC)c(I)c1 2878042 ZYTUDUKPWJECHB-UHFFFAOYSA-N 468.360 4.227 0 50 JIAA CCCc1ccc(OCCNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1 8873343 CRRFZEGCUHISOT-RUZDIDTESA-N 466.603 4.141 0 50 JIAA CC[C@H]1c2cccn2CCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 11839923 XKPQDIIXGIGPKC-WXVAWEFUSA-N 465.569 4.340 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2cc3ccc(Cl)cc3n(Cc3ccccn3)c2=O)C1 12452473 RQPRYCYEIFPVBO-FQEVSTJZSA-N 467.013 4.179 0 50 JIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 12456998 VQLBCHFLMHGNEW-VWLOTQADSA-N 485.584 4.089 0 50 JIAA O=C(NCc1ccc(F)cc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14537031 JGTNXOLPXZCIOW-XZOQPEGZSA-N 477.555 4.401 0 50 JIAA CCCc1c(C(=O)N2CCN(c3ccc(C)cc3)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 14995943 GMJSWBDPCQKAFF-UHFFFAOYSA-N 487.600 4.157 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc(F)cc2)cc1 16399927 GKUGQZYFQRVYNM-UHFFFAOYSA-N 470.522 4.261 0 50 JIAA CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC 27645392 FIXJQRIEAIDXEN-WIIMHSGWSA-N 453.645 4.400 0 50 JIAA in-vitro O=C(c1cccnc1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55309182 JCRNNQNVVWSDAN-DEOSSOPVSA-N 488.607 4.474 0 50 JIAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cncc(Br)c1 55545129 KKGQNZSDNYTFJK-UHFFFAOYSA-N 451.368 4.419 0 50 JIAA COC(=O)c1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 100609919 DPATWKDZGASNSO-QHCPKHFHSA-N 487.581 4.047 0 50 JIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cccc(Br)c4)C3)[nH]n2)cc1 169776602 WKFLNCYEWRCHCU-SFHVURJKSA-N 455.356 4.247 0 50 JIAA O=C(NC(=S)Nc1cccc2c(NC(=S)NC(=O)c3ccco3)cccc12)c1ccco1 252504812 VMDFOAQBFZSDRW-UHFFFAOYSA-N 464.528 4.279 0 50 JIAA CN(Cc1ccccc1C(=O)O)C(=O)c1ccc(Cl)c(-c2cn(Cc3ccccn3)nn2)c1 1875353677 BWBFDTTWWINQMA-UHFFFAOYSA-N 461.909 4.012 0 50 JIAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)ccc1OCc1ccccc1 703540 UTGUMJCGRJHVAJ-HSZRJFAPSA-N 460.559 4.101 0 50 JIAA COc1cccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 880270 UWRMNRMKTQTDSC-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 1128902 SBEBUOPPVDPCCO-IBGZPJMESA-N 474.494 4.297 0 50 JIAA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 1132539 VEENJXVHUUUDLU-UHFFFAOYSA-N 464.378 4.091 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(C)cc2)cc1 1186100 LOQZABOUQOKZJN-UHFFFAOYSA-N 452.576 4.248 0 50 JIAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1cccs1)Nc1ccc(F)cc1 1442578 DXSYDAVGHJDRTR-FQEVSTJZSA-N 455.486 4.435 0 50 JIAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCN2CCC[C@@H]2C1 2776760 JUYIAEJUDCFWSB-OAHLLOKOSA-N 483.416 4.110 0 50 JIAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 2905360 AGACQMKDYIUYOH-IENJSVCTSA-N 486.808 4.286 0 50 JIAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 2956685 AQFPKWUVQSDVOY-YBFXNURJSA-N 464.861 4.177 0 50 JIAA CCN(C(=O)Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2ccc(C)nc21)c1cccc(C)c1 8598911 LRNIBUSYFLLMEY-UHFFFAOYSA-N 457.505 4.437 0 50 JIAA COc1cccc(N2CCN(C(=O)c3ccc(C[S@@](=O)Cc4ccc(Cl)cc4)o3)CC2)c1 9115817 LEDISLYTFWIXSM-JGCGQSQUSA-N 472.994 4.353 0 50 JIAA CSc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccccn3)C2)cc1 14534006 ATKUKGQVFAGWFI-QFIPXVFZSA-N 453.608 4.006 0 50 JIAA CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 14746144 SKTVVUZJDVSKOD-UHFFFAOYSA-N 488.432 4.279 0 50 JIAA CN(C)S(=O)(=O)c1cc(NCc2cc3ccccc3o2)cc(C(=O)Nc2ccc3cn[nH]c3c2)c1 14748723 OSDPTTSLGIDNEB-UHFFFAOYSA-N 489.557 4.424 0 50 JIAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C[C@@H](C)CCC=C(C)C)CC2 14889219 SJWDXBAQYHHVQT-IBGZPJMESA-N 457.640 4.089 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC(C(=O)N3CCCC3)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 14980266 NQOJLKJTWGTXGW-PMERELPUSA-N 487.644 4.186 0 50 JIAA C[C@@H](Cc1cccnc1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 14988758 ROFODPRXZOZFLX-KRWDZBQOSA-N 450.546 4.061 0 50 JIAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3csc(C)n3)CC2)c1 15006014 XDTAJUSFANIOMH-HSZRJFAPSA-N 471.623 4.053 0 50 JIAA CN(c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188718 WQVLHPJEJNFWTE-UHFFFAOYSA-N 458.923 4.189 0 50 JIAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 100164761 PQXKDMSYBGKCJA-FDGCDDQTSA-N 492.689 4.256 0 50 JIAA in-vitro O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239432983 XAWZSMAJRRZWGM-WPCMGHOJSA-N 467.363 4.030 0 50 JIAA COc1cc([C@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253470719 AZGIBLDTGVLAJD-KRWDZBQOSA-N 473.909 4.494 0 50 JIAA Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2cc3ccccc3oc2=O)C(Cl)(Cl)Cl)cc1 1857800292 ONSUBLGVYIUWDC-SFHVURJKSA-N 474.749 4.001 0 50 JIAA Cn1ncc(C(=O)NCc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)c1Cc1ccccc1 2325825151 GPUFBCFKAXVNIX-UHFFFAOYSA-N 460.578 4.234 0 50 JIAA Cc1nn(C2CCOCC2)cc1CN[C@H](Cc1csc(-c2ccccc2Cl)n1)C(=O)O 2325851638 FNSCJGXXZORDFL-HXUWFJFHSA-N 460.987 4.105 0 50 JIAA CC[C@@H](Sc1nc(CC(=O)Nc2nnc([C@H](CC)c3ccccc3)s2)cs1)C(N)=O 2325852391 CRWFWFXPPPAJIR-HUUCEWRRSA-N 461.638 4.074 0 50 JIAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1 645922 YKKPOYQDPKIOSD-UHFFFAOYSA-N 483.899 4.266 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(C)n1 1140352 WECMGESEOOJPNN-UHFFFAOYSA-N 451.335 4.453 0 50 JIAA Cc1cc2c(=O)n(NC(=O)[C@H](C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(C)nc2s1 2777578 ZVRXGUGUECLXCH-QMMMGPOBSA-N 459.881 4.152 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 2838019 SOEVJWSSWKVQJX-OAQYLSRUSA-N 495.605 4.163 0 50 JIAA COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1cccs1 9110076 SIPYHWNFYFBSOX-UHFFFAOYSA-N 454.548 4.483 0 50 JIAA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 9261149 RJPKWXCGWCOEJN-RQZCQDPDSA-N 480.311 4.377 0 50 JIAA CCOC(=O)[C@@H]1CCCCN1Cc1nc(N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2n1 11980265 PUOAQNSZSVKYTP-QFIPXVFZSA-N 478.593 4.201 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1C 12051674 OMEZHANTGNZZBF-HHHXNRCGSA-N 488.613 4.260 0 50 JIAA COc1ccc(/C=C/C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccon4)c3)CC2)cc1 14956490 SNHPLCPKHYDUSB-DHZHZOJOSA-N 461.562 4.398 0 50 JIAA CCOC(=O)COc1ccc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 16447675 FKNAVHPAJLDWJF-JOCHJYFZSA-N 471.941 4.165 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 19890988 HIVFFHQEHJVQAG-UHFFFAOYSA-N 490.069 4.008 0 50 JIAA CC(=O)OCCC[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 71770813 IXVIMBALVFGAKY-VUNBSIEBSA-N 464.643 4.396 0 50 JIAA CCOc1cc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc(OCC)c1OCC 169755717 HPMNRKHBZJFRDW-FQEVSTJZSA-N 494.592 4.290 0 50 JIAA O=C(NC1CCN(C(=O)c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 195605048 ULCDCMSVUDWADS-HSZRJFAPSA-N 479.580 4.032 0 50 JIAA O=C1[C@H]2[C@@H](c3cccnc3)N(c3ccc(Br)cc3)O[C@H]2C(=O)N1C1CCCCC1 238900552 JNFUVUMHVIBJRM-XUVXKRRUSA-N 456.340 4.023 0 50 JIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@H]4CC[C@H]3O4)c2C(=O)OC(C)C)cc1 239310481 IMDMMHSHFQTNPS-ZAWLATJESA-N 457.548 4.414 0 50 JIAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 248339445 SWIKMMFFIIJRSK-RAZUEPIFSA-N 470.356 4.041 0 50 JIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)C1=O 916404308 NTFYQKBDSRVZBH-GDLZYMKVSA-N 492.535 4.498 0 50 JIAA COc1cccc(-c2nc(-c3cc4cc(OC)ccc4[nH]c3=O)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526274 PJDMQEZRBQNFHA-UHFFFAOYSA-N 471.469 4.237 0 50 JIAA COC[C@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1cccc(C(=O)N(C)CC(C)C)n1 1875343924 YIYOAPMVWVTMEB-HXUWFJFHSA-N 451.489 4.288 0 50 JIAA CC(C)c1cccc(-n2cc(O)c(C(=O)N[C@@](C)(CO)Cc3ccc(Br)cc3)n2)c1 2325862145 KQVZQVQYUXFFNM-HSZRJFAPSA-N 472.383 4.187 0 50 JIAA CC(C)(C)OC(=O)[C@@H]1CCC[C@H]1NS(=O)(=O)Cc1cc(Cl)ccc1Br 2325876199 MQFUXHBLILUWNK-UKRRQHHQSA-N 452.798 4.032 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 716625 NOKGGHWKPMKNGM-UDXLVXBTSA-N 465.505 4.003 0 50 JIAA CCc1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 1219259 AOFMOMHUFVIJLS-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1OC 1232993 GLSLNXGHVCAGGJ-GOSISDBHSA-N 490.840 4.354 0 50 JIAA Cc1ccccc1CSCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 2815712 FQUWOWBCPHKKLU-UHFFFAOYSA-N 494.988 4.483 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCc3cn4c(n3)SCC4)c21 12121981 KJTBRCHOCJJDQU-UHFFFAOYSA-N 478.553 4.053 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14747941 FPCMCDBLMPKEDZ-NKFKGCMQSA-N 467.013 4.413 0 50 JIAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)Cc4csc(C)n4)c(C)o3)cc2)o1 14986784 PESZCUKLFXZFTN-UHFFFAOYSA-N 480.546 4.266 0 50 JIAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)[C@@H](C)Oc3cccc(Cl)c3)O2)CC1 14994027 KLLXPUWAWIYIQW-AUSIDOKSSA-N 473.013 4.446 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C)C(=O)c2ccco2)c1 14994598 CXIFILGTLWLQMJ-QHCPKHFHSA-N 490.556 4.253 0 50 JIAA COC(=O)C1=C(C(=O)OC)[C@H](C(=O)c2ccc(Cl)cc2Cl)N2c3ccc(C)cc3C=C[C@H]12 19800651 GBCDOWRCFVNECY-WIYYLYMNSA-N 472.324 4.411 0 50 JIAA O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@@H](c2ccc(N3CCOCC3)cc2)N1 22184895 KSPDBFSNZZRKHE-RUZDIDTESA-N 451.530 4.444 0 50 JIAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NC[C@@H](c3ccccn3)N3CCOCC3)CC2)c1 22917788 VGOLJLOWHJFDHV-NDEPHWFRSA-N 491.680 4.232 0 50 JIAA CN1C(=O)[C@H](NC(=O)Nc2ccccc2Br)N=C(c2ccccc2)c2ccccc21 169621109 UPJJYQAHAHVPRM-NRFANRHFSA-N 463.335 4.411 0 50 JIAA COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1O)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623630 CFAXAYQGTKWSNM-IBGZPJMESA-N 473.481 4.286 0 50 JIAA biogenic O=C(N[C@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C1CCN(C(=O)N2CCOCC2)CC1 1875252912 IZGIMEXODCGFAM-JOCHJYFZSA-N 493.501 4.214 0 50 JIAA COC(=O)c1cnc([C@H](C)NC(=O)Nc2nc3ccc(I)cc3s2)s1 1875308908 HKNUZERIOCDDFU-ZETCQYMHSA-N 488.332 4.027 0 50 JIAA Cc1ccccc1CN(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)S(C)(=O)=O 1115207 SZKISXKLKAFXMM-UHFFFAOYSA-N 481.593 4.063 0 50 JIAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc2c(c1)OCCO2)Nc1ccccc1 2544609 ASPHQYGXFLIJFX-UHFFFAOYSA-N 458.543 4.360 0 50 JIAA COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2917756 SIWNYTRIPRKPMG-ZEQRLZLVSA-N 454.461 4.417 0 50 JIAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 3878004 IDANOLSWQQNMHF-OAHLLOKOSA-N 454.807 4.454 0 50 JIAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)Cn1c(=O)oc2ccccc21 11841617 VGQMIWWBTCMSLN-UHFFFAOYSA-N 496.523 4.056 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)CCC(=O)N2)cc1OC 12150718 PHBOIDCNHWWBMJ-RBTNQOKQSA-N 498.595 4.132 0 50 JIAA CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 14166127 KPKMMGDWESETDY-UHFFFAOYSA-N 462.637 4.451 0 50 JIAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(Cc1coc3ccc(C)cc3c1=O)CC2 14748338 MKDJNOVFDIGPCY-UHFFFAOYSA-N 492.601 4.041 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)CC3CCCC3)cc12 20993073 OOUQOSZHSRRFIS-HXUWFJFHSA-N 455.599 4.406 0 50 JIAA COc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 67563295 JOPQLRZWWFHIGY-UHFFFAOYSA-N 475.976 4.467 0 50 JIAA CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccc(Cl)cc3c2=O)CC1 96027676 ZJNGQZLRKYXSIL-UHFFFAOYSA-N 487.069 4.448 0 50 JIAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100398506 LETDXSFPDQQEST-WWLNLUSPSA-N 483.351 4.349 0 50 JIAA CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO 118905502 MRPGRAKIAJJGMM-OCCSQVGLSA-N 469.843 4.323 0 50 JIAA in-vitro CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1 146063820 QBACGOWRJDBXSG-ONEGZZNKSA-N 461.751 4.241 0 50 JIAA in-vitro COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 239235451 VZZQGYIEVFTSFW-IDNYDCHQSA-N 484.593 4.028 0 50 JIAA biogenic,in-vitro O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CC=C(c2c[nH]c3ncccc23)CC1 485332666 RPMCWFNAZHBRBH-UHFFFAOYSA-N 498.608 4.239 0 50 JIAA Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)NCCN(C)c1ccc(Br)cc1 1875344070 CZTWEPVAUONMKT-NRFANRHFSA-N 460.416 4.155 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C)cc2)cc1OC 854491 VYNCJCJELKFACA-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 1067622 DSMWMZARAKYGNV-SUMWQHHRSA-N 450.442 4.264 0 50 JIAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccc(F)cc1 1147636 JMZOCBTUBSMVIF-UHFFFAOYSA-N 467.345 4.423 0 50 JIAA CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(=O)OC)cc1 3005787 LMXUYAVNGNMYOA-JOCHJYFZSA-N 455.551 4.431 0 50 JIAA CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc2ccccc2c1 3105010 XWRBLIZRRUKMSN-UHFFFAOYSA-N 465.344 4.391 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 8599925 XAAXHLLRKFYUPW-XMMPIXPASA-N 491.519 4.252 0 50 JIAA COc1cc(C[C@]2(CCC(=O)NCCc3ccccc3C(F)(F)F)CCC(=O)N2)ccc1F 11971971 MAGVDUPDHVLFBU-QHCPKHFHSA-N 466.475 4.184 0 50 JIAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](c3cccc(C)c3)C2)(c2ccccc2Cl)C1=O 11997591 YTJPIEASVBGMEW-RBISFHTESA-N 497.035 4.478 0 50 JIAA Clc1ccccc1CNCc1cc2cc3c(cc2nc1N1CCN2CCC[C@@H]2C1)OCO3 12022338 FWTKHSBESDTSFC-HXUWFJFHSA-N 450.970 4.191 0 50 JIAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1OC 12151286 XIULUSYIIDNZGI-QFIPXVFZSA-N 453.514 4.202 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1 12331259 DMFDVKHKVPHINS-VWLOTQADSA-N 489.616 4.333 0 50 JIAA COc1cc(C(=O)N(C(C)C)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc(OC)c1OC 12382428 INXIHLXUXYUMRF-QHCPKHFHSA-N 454.567 4.363 0 50 JIAA CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 13896674 AMCHGSHJMDQEAO-UHFFFAOYSA-N 484.021 4.123 0 50 JIAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 14092334 SAGDZOAJUKOHEL-HNNXBMFYSA-N 483.663 4.099 0 50 JIAA O=C(c1cscn1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14879031 ABFFHOQXHIICHM-UHFFFAOYSA-N 463.603 4.359 0 50 JIAA O=C(c1ccc(N2CCCC2=O)cc1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 15006899 QAVQPEXKXZQNRF-QHCPKHFHSA-N 485.584 4.466 0 50 JIAA COc1ccccc1[C@@H]1CN(CCNC(=O)CCc2scnc2C)Cc2ccccc2O1 19739603 QOIIHACOYAGAIS-QHCPKHFHSA-N 451.592 4.145 0 50 JIAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(N3CCCN(c4ncccn4)CC3)CC2)cc1 39490521 XVDXNIIKYGBTRO-UHFFFAOYSA-N 484.648 4.229 0 50 JIAA Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)[nH]n1 68245097 SQSZANZGUXWJEA-UHFFFAOYSA-N 469.952 4.028 0 50 JIAA investigational CCOC(=O)C[C@H]1CN(Cc2ccccc2)C[C@@H](CC(=O)OCC)N1[C@H](C)c1ccccc1 145196577 ASQZRWZUGVODSG-SDUSCBPUSA-N 452.595 4.209 0 50 JIAA CCOc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)c1 170612641 YWHZMLWSPOHXRC-NRFANRHFSA-N 453.520 4.041 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1C21CCCCC1 238923572 OWEJXHLHUPFABP-RFSXOUPVSA-N 470.591 4.323 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)CCC(=O)N2)cc1 299790024 AGSVZLFFEBUZNE-KXTHUWMESA-N 477.674 4.238 0 50 JIAA Cc1ccc2nc([C@H]3CCCN(C(=O)CN4C(=O)N[C@](C)(c5ccc6ccccc6c5)C4=O)C3)[nH]c2c1 727488161 KLDFKVBQUVSNGL-KCWXNJEJSA-N 495.583 4.198 0 50 JIAA O=C(OCc1ccn(-c2ccccc2)n1)c1cncc(C(=O)OCc2ccn(-c3ccccc3)n2)c1 748869402 CSXBRNXFUGMKBE-UHFFFAOYSA-N 479.496 4.167 0 50 JIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Br 674588 BAHKDIWHOORIRF-UHFFFAOYSA-N 482.381 4.032 0 50 JIAA O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 1164253 DIYCCWWGJQWBEC-UHFFFAOYSA-N 472.280 4.468 0 50 JIAA CCOc1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 1207033 ZPGBVJCFYXQRPR-UHFFFAOYSA-N 454.548 4.318 0 50 JIAA CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2064818 KWDAOYRGTLXBIV-FQEVSTJZSA-N 452.576 4.466 0 50 JIAA CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)N(CC)C(=O)N[C@H]1c1ccccc1 2732539 RXNSRIYKMHUTAV-KRWDZBQOSA-N 466.485 4.191 0 50 JIAA CCOC(=O)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)CC1 2791646 SOJFMDZNRBMYEX-UHFFFAOYSA-N 487.891 4.044 0 50 JIAA COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1Br 2815675 OSZRZOMYNWAFRQ-UHFFFAOYSA-N 468.797 4.462 0 50 JIAA CCOC(=O)c1ccc(NC(=S)NNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 2857152 DBYDWFMDQNNTJP-UHFFFAOYSA-N 482.798 4.003 0 50 JIAA COc1ccc(CCNC(=S)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)cc1OC 2859168 YGZXCISXGKHTOX-UHFFFAOYSA-N 466.394 4.180 0 50 JIAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(Cc2cc(OC)c(OC)cc2Cl)CC3)c1 12100166 WNVDRHJJDLCJPP-NRFANRHFSA-N 473.013 4.327 0 50 JIAA CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14165909 LZUCBUXAKQUQSO-UHFFFAOYSA-N 472.994 4.293 0 50 JIAA Cc1cnc(C(=O)NCc2nc(NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)cn1 19223799 UGWRMUPPBMBZRF-UHFFFAOYSA-N 452.440 4.289 0 50 JIAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1 96295145 WDNPRAKRASINBZ-XMMPIXPASA-N 459.977 4.379 0 50 JIAA COc1cc(OC)cc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1 169753043 RXFFAMCXCMCTNE-UHFFFAOYSA-N 485.382 4.209 0 50 JIAA O=C(NC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758638 DCUHQCUCYXITMS-QFIPXVFZSA-N 471.001 4.109 0 50 JIAA CCc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758956 IUYYJNCBWIOJKJ-DEOSSOPVSA-N 458.562 4.208 0 50 JIAA CCCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(C)C 170615079 PNOKUVNLWBUPEZ-UHFFFAOYSA-N 474.623 4.224 0 50 JIAA CCCC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226410572 QOZUQGFFIPGLBX-WTOYOIMFSA-N 483.990 4.077 0 50 JIAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C(=O)OC)[C@](C)(CCC(=O)OC)[C@H]3CC(=O)[C@@]12C 257349248 MUJZNFJNKKBWJE-BHTUOQFWSA-N 478.626 4.356 0 50 JIAA O=C(Nc1nc2c(Oc3ccccc3)cccc2s1)[C@H]1CS(=O)(=O)C[C@H]1C(F)(F)F 1875354743 NNCJMYQYXJZPKL-QWHCGFSZSA-N 456.467 4.250 0 50 JIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2cnc(-c3ccc(OC)cc3OC)cc12 633266 KTIHRAAYTOYGCA-UHFFFAOYSA-N 490.512 4.443 0 50 JIAA Cn1cnnc1S[C@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 921809 REKTYARKPPJXLR-UXHICEINSA-N 456.980 4.488 0 50 JIAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(I)c2)c(Cl)cc1Cl 2850702 ICLJQFOBMIORGH-UHFFFAOYSA-N 499.157 4.101 0 50 JIAA CC(C)(C)SCCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2991587 DBOANIWVKZKAJP-UHFFFAOYSA-N 485.469 4.292 0 50 JIAA COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 3636441 QXXSUVLTINNKOY-QFIPXVFZSA-N 452.532 4.097 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2Cl)cc1 6348650 MTLVNCOVBRLKMU-UHFFFAOYSA-N 476.023 4.147 0 50 JIAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3cccc(O)c3)CC2)N1CCc1ccccc1 14751591 WRZVDFVPMRCTIL-UHFFFAOYSA-N 469.585 4.434 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2ccccc2Cl)c1 15006782 HNEZMGQWYYKEHT-UHFFFAOYSA-N 472.950 4.166 0 50 JIAA O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1)c1cccs1 15985618 RNPJNDQMPBHMRD-UHFFFAOYSA-N 487.566 4.024 0 50 JIAA COC(=O)CC[C@H]1CN(C/C=C/c2ccccc2OC)CC[C@H]1N1CCN(c2ccccc2F)CC1 23366668 MSTNICQTOKBAOW-ILBUQDQASA-N 495.639 4.313 0 50 JIAA O=C(Nc1ccc(N2CCC(NC[C@@H](c3ccc(F)cc3)N3CCCC3)CC2)cc1)c1cnccn1 32511609 PDHYIIYHYPAYRZ-MHZLTWQESA-N 488.611 4.264 0 50 JIAA COc1ccc2c(c1)C(=O)N(c1ccccc1C)C(=O)/C2=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O 102964846 RCZJWRBTTLEHCH-ULJHMMPZSA-N 494.551 4.441 0 50 JIAA CCOc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OCC 169753514 NTXCVDSMWRHMLY-FQEVSTJZSA-N 452.530 4.412 0 50 JIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 226837745 CWOOILYRPZLLAA-VNAWGFGGSA-N 469.928 4.297 0 50 JIAA c1ccc(-n2nnnc2S[C@H]2CC[C@@H]3S[C@@H]2CC[C@H]3Sc2nnnn2-c2ccccc2)cc1 230059410 VMRLHDCNFOYACF-JVSBHGNQSA-N 494.675 4.318 0 50 JIAA COc1ccc(CNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1 253471621 WEKWKDYKDNEUQZ-FQEVSTJZSA-N 473.481 4.074 0 50 JIAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccccc2Cl)CC1 299770697 VPWDKVVXMSCTSY-MHZLTWQESA-N 497.998 4.157 0 50 JIAA COc1ccc(-c2cc(C(=O)N[C@H](c3ccccc3)c3nc4ccccc4[nH]3)n[nH]2)cc1OC 334160327 BCVAAQMPUHTEJC-XMMPIXPASA-N 453.502 4.490 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cnn1C 674173 QMJZPPZJLIRXPU-AAEUAGOBSA-N 458.897 4.230 0 50 JIAA Cc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1153836 QMNOHFNDZDVUTL-UHFFFAOYSA-N 456.995 4.464 0 50 JIAA Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2C)C(C)C)c1 2830670 XKGURDAJKKCARV-FQEVSTJZSA-N 455.559 4.121 0 50 JIAA CCOC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 2913755 KPSBYOOBVFVRFM-SECBINFHSA-N 496.585 4.020 0 50 JIAA CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)nc2s1 8607737 DNEVGSXTVSKNLY-UHFFFAOYSA-N 468.579 4.225 0 50 JIAA CCOc1ccc2nc(NS(=O)(=O)c3ccc(I)cc3)sc2c1 8834392 VXHTWRYVVIKDEV-UHFFFAOYSA-N 460.318 4.100 0 50 JIAA COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3nc2N2CCN(C(C)=O)CC2)C2CC2)cc1 15001595 CLLQPFILMCYRGM-UHFFFAOYSA-N 472.589 4.025 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)c1cc(-c2ccccc2)n[nH]1 15067347 RIUOXRLDTKZMJS-HSZRJFAPSA-N 471.517 4.088 0 50 JIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OC)c(Br)c2)CC1 16399569 FOSQQHTXXOANBC-UHFFFAOYSA-N 480.790 4.422 0 50 JIAA CCOC(=O)[C@H](C)Oc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1Cl 16474503 OEHHHGVHEVLIQV-XOBRGWDASA-N 473.982 4.102 0 50 JIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 20027002 GWFXJNXGAHWJNF-UHFFFAOYSA-N 458.514 4.070 0 50 JIAA C[C@H](NC(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)c1ccco1 55153468 PQFYDVFTWOICPF-QFIPXVFZSA-N 497.599 4.315 0 50 JIAA COc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)cc1F 169753051 XZAKOUXSORAXTE-UHFFFAOYSA-N 473.346 4.339 0 50 JIAA COc1ccccc1Oc1cccc(CN2CCC3(CC2)C(=O)NCN3CCc2ccccc2)c1 226286536 MRXASGVUQJVWMP-UHFFFAOYSA-N 471.601 4.454 0 50 JIAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247875058 NKIHNNUESUQASV-LUKWVAJMSA-N 473.891 4.241 0 50 JIAA COC(=O)c1cn(C[C@H](c2ccc(OC)cc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588599 WBRXAQZCRPJIPL-LJQANCHMSA-N 456.502 4.093 0 50 JIAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCc1nc(-c3ccccc3)cs1)C2 299778503 GVWYCRHIWXVIDF-HOCLYGCPSA-N 482.631 4.355 0 50 JIAA COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1 1772572874 XCHHIKJEGXHKLQ-UJTWYAIMSA-N 459.590 4.394 0 50 JIAA CCOc1ncccc1C(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857706885 AEHZCJNOEVUOSH-JOCHJYFZSA-N 465.594 4.109 0 50 JIAA C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1ccc3[nH]ccc3c1)Cc1cccs1)C2=O 1875322100 IEMCKQLGEHQINE-SSOJOUAXSA-N 464.591 4.259 0 50 JIAA CN(CC(=O)Nc1cc(C(C)(C)C)nn1C)Cc1cccc(Br)c1OC[C@H]1CCCO1 1875325820 UOPNGZJPIDYWGN-QGZVFWFLSA-N 493.446 4.108 0 50 JIAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3ccncc3Cl)C[C@@H]21 2100532897 JHAUDNLKNCTAAS-PZJWPPBQSA-N 479.964 4.272 0 50 JIAA C[S@](=O)C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861569 UDRCEHWUKLOLGM-WMELESEDSA-N 495.608 4.391 0 50 JIAA Cc1cc(Br)cc2cc(C(=O)N[C@](C)(C(N)=O)c3cccc(C(F)(F)F)c3)[nH]c12 2325877043 HUFVBDGDXXLHIW-IBGZPJMESA-N 468.273 4.388 0 50 JIAA O=C(Nc1cccc(O)c1)c1cc(C(=O)Nc2cccc(O)c2)cc(N2C(=O)c3ccccc3C2=O)c1 873026 VFAQKDDHYFTLMB-UHFFFAOYSA-N 493.475 4.403 0 50 JIAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)sc(C)c1C 955158 DRKSBBHBAZIIBI-NSHDSACASA-N 459.593 4.077 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl 1110772 JRPJZDRUDCNCHZ-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(OC(=O)c3cccnc3)cc2)cc1 1114322 YNFWRSBCLQQAEP-UHFFFAOYSA-N 499.548 4.465 0 50 JIAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccccc1I 1181721 QFGKLZYZKKHTJG-UHFFFAOYSA-N 451.333 4.018 0 50 JIAA O=C(COc1ccc(Br)cc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 2826504 IRYYUQGTFQPTRT-UHFFFAOYSA-N 469.291 4.417 0 50 JIAA CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2855553 DAUXRHHHNBXWFF-UHFFFAOYSA-N 466.592 4.128 0 50 JIAA O=C1CC[C@@H](N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)CCN1CCOc1ccc(F)cc1 11784741 HOUXANTYNPREHV-TZIWHRDSSA-N 450.558 4.342 0 50 JIAA COCC(=O)N(CCC1=CCCCC1)Cc1cc2cc(C)ccc2nc1N1CCN(C(C)=O)CC1 12190193 MUORZKKLXWGAQJ-UHFFFAOYSA-N 478.637 4.077 0 50 JIAA COC(=O)c1cc(CNC(=O)c2cccs2)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12332408 QHQLIIFWSVGJFJ-UHFFFAOYSA-N 498.504 4.284 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCSCC3)cnc2n1Cc1ccccc1 14745099 OXLUVLGDOZFTLI-OAQYLSRUSA-N 494.617 4.296 0 50 JIAA COc1ccc(-n2c(CCNC(=O)c3ccccn3)nnc2SCC2CCCCC2)cc1 14986542 KWWMJIWCEJYKAK-UHFFFAOYSA-N 451.596 4.316 0 50 JIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 14999389 PRWAZUCWWWXGCZ-MHZLTWQESA-N 479.584 4.261 0 50 JIAA O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc(C(F)(F)F)c1 29322759 CMLNDCUXASGBMQ-NQUQXYBYSA-N 456.501 4.114 0 50 JIAA in-vitro COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)c1 169758449 NUOXEZMDBKRDLD-KRWDZBQOSA-N 459.384 4.174 0 50 JIAA CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 225620009 HTNXRTIQLQKXHW-JHNDHUHGSA-N 494.363 4.171 0 50 JIAA CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5OC)no4)c3CO2)cc1Cl 263617259 MYNFDWPADMFKLK-LJQANCHMSA-N 453.886 4.327 0 50 JIAA CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 724323 XLPRQBCUULWZEG-UHFFFAOYSA-N 487.750 4.420 0 50 JIAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCCC2 919727 USYUAOFZCZJSKC-IAQYHMDHSA-N 479.484 4.428 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1)c1ccccc1 1120078 OCDMNLQUWMOPDC-QGZVFWFLSA-N 452.532 4.026 0 50 JIAA CCOc1ccc(-c2c(=O)n(OCc3ccc(Cl)cc3)c3ccccc3[n+]2[O-])c(OCC)c1 1127165 PTKLFNAGGSGKIB-UHFFFAOYSA-N 466.921 4.382 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cccc(Cl)c1Cl 1151627 JCASXIYRDIKIOP-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA Cn1ccnc1[C@@H]1CCCCN1C(=O)c1ccc(-n2cc(NC(=O)Cc3cccc(F)c3)cn2)cc1 11910190 DTDYXFUYTMPVNC-DEOSSOPVSA-N 486.551 4.294 0 50 JIAA CC1(C)C(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)C1(C)C 11912619 UDYHMHBJGJOSJF-HHHXNRCGSA-N 494.661 4.054 0 50 JIAA COc1cc(OC)c(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 12041835 QGAMWVJZRWNCJB-MUUNZHRXSA-N 479.573 4.394 0 50 JIAA C[C@@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12162815 DZTVBVKTQUJYOB-MYUZEXMDSA-N 490.581 4.283 0 50 JIAA Cc1c(C(=O)N(C)Cc2nccs2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12209685 XUJZYDOYKBANIB-UHFFFAOYSA-N 453.549 4.069 0 50 JIAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)c1coc3c1C(=O)CCC3)C2 14990408 KZVOFAKVFPNFFU-UHFFFAOYSA-N 489.597 4.109 0 50 JIAA COc1ccc(CCN(C(=S)Nc2ccc(F)cc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 15658801 YJEWUNMOFIEOES-QHCPKHFHSA-N 477.561 4.408 0 50 JIAA CC[C@@H](C(=O)NC[C@@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607592 SWEFHRFCHPMYMG-YPMHNXCESA-N 451.415 4.010 0 50 JIAA CC(C)(C)OC(=O)N1CCN(c2cc(Br)ccc2I)CC1 169725166 UXZXQCXJSRQQTI-UHFFFAOYSA-N 467.145 4.111 0 50 JIAA CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1 242100076 WEEDSZVYOCGKOT-TVKQPGBESA-N 467.532 4.166 0 50 JIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245255244 GIGLQGALMIHAOR-MLCQCVOFSA-N 463.965 4.354 0 50 JIAA CC[C@H](C)C(=O)N1CCCOc2cc(ccc2OC)Cc2[nH]c3ccccc3c2CCNC(=O)C1 1857706357 GWWVDARCMBJFNH-IBGZPJMESA-N 477.605 4.083 0 50 JIAA CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O 844306 NFHCDHXSMJVKOW-FQEVSTJZSA-N 489.366 4.309 0 50 JIAA O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl)c1ccccc1 866150 KXOXWMMVXNZNHL-UHFFFAOYSA-N 456.347 4.208 0 50 JIAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2 1077004 GIBYBGGRZZHPJA-UHFFFAOYSA-N 478.530 4.000 0 50 JIAA O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccc(Br)cc1 1130089 PLKALCSOLNUNPO-INIZCTEOSA-N 459.365 4.313 0 50 JIAA CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C1=O 2816231 OUSABRFGFHEAIV-MSSGHMPVSA-N 453.494 4.111 0 50 JIAA C[C@]1(C2CCN(Cc3c(F)cccc3Cl)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11908906 DRUCGJYLGYRFGU-RUZDIDTESA-N 455.961 4.169 0 50 JIAA Cc1nnc(SCC(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)s1 11963302 XMJCDSYIFHSBOC-UHFFFAOYSA-N 468.583 4.258 0 50 JIAA Cc1ccc(C)c(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCCN(C)CC2)c1 12078814 UCQBFTSFLVWTJM-RDGATRHJSA-N 477.678 4.079 0 50 JIAA CC[C@]1(C2CCN(Cc3ccc(C)cc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12244651 OYCHLSGTSRSDLS-HHHXNRCGSA-N 463.578 4.145 0 50 JIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2coc3c2C(=O)CCC3)CC1 12279846 SNWYVYNBCSIUFK-DEOSSOPVSA-N 485.584 4.429 0 50 JIAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1ccc(OC)cc1 14535423 FOTVLGSMXILFJL-KRWDZBQOSA-N 482.581 4.117 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)CC(F)(F)F)cnc21 14536584 KRYZKTKXLOBGHV-OAHLLOKOSA-N 492.498 4.403 0 50 JIAA O=C(CCCc1cccs1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 14537247 WNXPORXYGPFTON-QFIPXVFZSA-N 455.624 4.055 0 50 JIAA C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14995699 WHZANTFDYCKLQL-OAQYLSRUSA-N 493.611 4.164 0 50 JIAA Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccnc3)c3cc(Br)ccc32)cc1 16489224 JXFQAFNWPNCEPM-QHCPKHFHSA-N 451.320 4.160 0 50 JIAA Cc1nn(CCCNC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(C)c1Br 20606995 CXUMRTULLMKPRW-UHFFFAOYSA-N 464.311 4.050 0 50 JIAA O=C(CCCc1cn(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCCCC1 208210576 OJKRGCKCNUXAME-UPVQGACJSA-N 472.633 4.215 0 50 JIAA Cc1nc2ccccn2c1-c1nnc2sc(-c3cccc(I)c3)nn12 227142894 QEOQHLKIEWMKCF-UHFFFAOYSA-N 458.288 4.081 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239377548 OBWHRPCXZKPMIH-POHNSKBLSA-N 464.315 4.226 0 50 JIAA O=c1c(=Cc2c(Cl)cccc2Cl)sc2nc(-c3ccc(Br)cc3)nn12 254827362 UHFJADBMTLCXQZ-UHFFFAOYSA-N 453.148 4.435 0 50 JIAA O=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 263618430 SYEIULFZWZSUIA-UHFFFAOYSA-N 494.832 4.105 0 50 JIAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 1318155523 SCJPSXGUZDIVGI-CVDCTZTESA-N 465.981 4.167 0 50 JIAA CC[C@H](C)n1nccc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1snc(Cl)c1Cl 1875317039 NKTGZCDJNFUCHS-RVMXOQNASA-N 456.399 4.183 0 50 JIAA COc1ccc2nc(C)c(C(=O)Nc3ccc(OC)c(OCc4ccc5ccccc5n4)c3)n2n1 1875387811 YQUYRQSWBLRUFC-UHFFFAOYSA-N 469.501 4.434 0 50 JIAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)[C@H](C)c2ccc(Cl)cc2Cl)CC1=O 2325820046 YMIFLBVWXYUBHR-FMKPAKJESA-N 469.390 4.110 0 50 JIAA CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1 680536 WEYJQZZTHMPTFU-UHFFFAOYSA-N 485.639 4.081 0 50 JIAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1122969 BSOSLDZEXUMVNX-RPBOFIJWSA-N 461.514 4.064 0 50 JIAA O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(C(=O)c2ccccc2)cc1 1158664 DMYISCOTTMESIB-UHFFFAOYSA-N 476.598 4.065 0 50 JIAA CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2836219 WEZUACBTESIVKU-UHFFFAOYSA-N 478.603 4.082 0 50 JIAA CCN(CC)C(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 2920421 MOOQNBIZAHMMDC-KAMYIIQDSA-N 470.161 4.444 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 2993328 HRFSPZFCOXVYLX-UHFFFAOYSA-N 454.951 4.450 0 50 JIAA Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NC2CCCCC2)c2ccccc23)cc1C 8595726 RLZZMHHXNYLNOM-AREMUKBSSA-N 463.603 4.032 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8666821 ZMVOSXWFIBSYRX-UHFFFAOYSA-N 480.995 4.283 0 50 JIAA COc1ccc2cc(S(=O)(=O)Nc3ccccc3)ccc2c1S(=O)(=O)Nc1ccccc1 8834403 DQJKLBLHUFZNGW-UHFFFAOYSA-N 468.556 4.450 0 50 JIAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)Cn1ncc2ccccc21 11783375 PTXNNUZUSDAAIJ-UHFFFAOYSA-N 479.540 4.497 0 50 JIAA O=C(NCCOc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1)c1[nH]nc2c1CCCC2 11970729 LASOBQSEFRRCFB-VWLOTQADSA-N 459.594 4.220 0 50 JIAA O=S1(=O)CC[C@@H](CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)C1 12242882 YNJNLORIFQFZIX-KRWDZBQOSA-N 460.596 4.069 0 50 JIAA COc1ccc(C(=O)Nc2ccc(C(=O)NCC3(c4ccc(OC)cc4)CCOCC3)cc2)cc1 16361515 VUXUESINRVHOBM-UHFFFAOYSA-N 474.557 4.434 0 50 JIAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2nccs2)C1 20907089 SIFPOBOIYSBXLV-GOSISDBHSA-N 479.602 4.466 0 50 JIAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C 100015470 GKQPCPXONLDCMU-CCEZHUSRSA-N 455.551 4.403 0 50 JIAA world Cc1sc2[nH]c(CCC(=O)NC[C@H](c3c(F)cccc3Cl)N3CCCC3)nc(=O)c2c1C 115880558 HCNBCGBIUMDKOV-QGZVFWFLSA-N 477.005 4.280 0 50 JIAA CCCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239433257 XKXBJHKSGAGINR-ADSPCUKESA-N 455.554 4.209 0 50 JIAA CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(OC)cc5)c(CO)c4c3=O)c(C)o2)cc1 263617200 MRFJHILEXRYLMC-UHFFFAOYSA-N 486.528 4.074 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 299764156 WXKAMNCEZXJOAF-NRFANRHFSA-N 473.964 4.262 0 50 JIAA COc1ccc([C@H](CC(=O)Nc2cccc3[nH]ccc23)c2c(O)oc(C)cc2=O)c(OC)c1OC 888090381 VLSPKVXRHMJOGY-KRWDZBQOSA-N 478.501 4.322 0 50 JIAA C[C@H](CNC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1)c1ccncc1 1214218740 RXKSZQPTSXRAPS-RICZJNKYSA-N 456.612 4.110 0 50 JIAA CCOc1cc2nccc(N3CCC(OCCN4C[C@@H](C)O[C@H](C)C4)CC3)c2cc1OCC 1875341693 CUDPNEXSYXEUBZ-WOJBJXKFSA-N 457.615 4.127 0 50 JIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 691955 IYXFRYUFSXIWOE-UHFFFAOYSA-N 495.420 4.071 0 50 JIAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2OC)C(Cl)(Cl)Cl)c1 725061 XNQJZOISNKYZOM-MRXNPFEDSA-N 462.786 4.117 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 1115571 VFTHDHHKEMJBRA-UHFFFAOYSA-N 468.575 4.463 0 50 JIAA O=S(=O)(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)c2ccccc2)c1 1136318 DLBFQZHTLLJYEK-UHFFFAOYSA-N 452.351 4.083 0 50 JIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)cc1 1187753 OTYJSLOGJZQNOF-OAHLLOKOSA-N 450.750 4.247 0 50 JIAA O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccncc1)Nc1ccc(F)cc1 1443243 ZYOPHNLIMLMZHQ-NRFANRHFSA-N 482.968 4.448 0 50 JIAA CCCCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21 2751135 NRYWGWLONRWKGG-UHFFFAOYSA-N 484.607 4.452 0 50 JIAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)COc1ccccc1Cl)CCO2 11909900 FCPGGQTYIJIXEB-UHFFFAOYSA-N 465.981 4.210 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)CC(=O)N(Cc2cccnc2)C1=O 12099494 NWOMDXKVUVBQON-IADCTJSHSA-N 485.559 4.132 0 50 JIAA Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)c1ccc(-c3cccc(F)c3)cc1)CC2 12573334 ZADYUZYQGCOHCU-JOCHJYFZSA-N 462.525 4.085 0 50 JIAA CSc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccn3)C2)cc1 14534005 ATKUKGQVFAGWFI-JOCHJYFZSA-N 453.608 4.006 0 50 JIAA COc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)cc1O 14537367 BUFKZOGBVXKGIZ-UHFFFAOYSA-N 495.601 4.486 0 50 JIAA O=C(c1ccc2[nH]ccc2c1)N1CCc2c(cc(-c3ccncc3)c(=O)n2CCN2CCCCC2)C1 14743312 MXIIHTLMIMKIFS-UHFFFAOYSA-N 481.600 4.076 0 50 JIAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2cnsn2)cc1 14997926 PMJAJIHSNNOUOX-UHFFFAOYSA-N 493.589 4.021 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2Cl)cc1 15822127 VWLGBMQLXCVWKQ-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C(=O)OC)ccc2c1NC(=O)c1cccc(C)c1C 55088673 ODVKYGJJJALMJN-FQEVSTJZSA-N 495.601 4.480 0 50 JIAA CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)C2=O)cc1 409413644 DCHHAFMRACMMJM-USNSARJJSA-N 490.648 4.047 0 50 JIAA COc1cc(C(=O)N[C@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)ccc1OCC(N)=O 1875252928 SEZMRTNOKLPKPZ-JOCHJYFZSA-N 476.426 4.237 0 50 JIAA CCOc1cc(Cn2c(C)nnc2N(Cc2ccc(-n3cncn3)cc2)C2CC2)ccc1OC(F)F 1875333239 KAQUKUWDYMCOEE-UHFFFAOYSA-N 495.534 4.385 0 50 JIAA CNC(=O)c1cccc(CCc2nc3ccccc3c(=O)n2CCOc2ccccc2Cl)c1 1875390196 ANPJIIUIKNSPHL-UHFFFAOYSA-N 461.949 4.274 0 50 JIAA CCc1c(NS(=O)(=O)c2cc(-c3nc(C)co3)ccc2C)nnn1Cc1ccc(F)cc1 2325841076 CCDZGMLCRVIOSP-UHFFFAOYSA-N 455.515 4.101 0 50 JIAA COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1 854188 PWWKPLYVOSGTDK-UHFFFAOYSA-N 466.515 4.154 0 50 JIAA CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 1071242 PLFMLHNNWCYBGX-UHFFFAOYSA-N 482.558 4.298 0 50 JIAA CCCc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 1073446 VJENYQKWQQOXAZ-UHFFFAOYSA-N 473.598 4.474 0 50 JIAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 1076706 UWKJLIQFBZDILN-GFCCVEGCSA-N 477.359 4.183 0 50 JIAA CCc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(C)(=O)=O 2813697 MLOCPXXNDZRMDL-UHFFFAOYSA-N 475.463 4.371 0 50 JIAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)CC3)c2)C1(C)C 9614306 UWUZCMSRRRJNRI-DNQXCXABSA-N 495.645 4.010 0 50 JIAA Cc1cc(C)cc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 9781797 FRBVGIBVLCZGTH-QHCPKHFHSA-N 472.585 4.205 0 50 JIAA Cc1nonc1CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)cc1 11963622 SPWBCPHDLVECLN-IRLDBZIGSA-N 458.534 4.050 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(Cc2ccccn2)C1=O 11969065 IEFTZIKCXXYRDG-IEGRTHAJSA-N 492.595 4.400 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc(C)ccc3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 12001460 NBHHTOFNWVRYMK-MHZLTWQESA-N 488.632 4.281 0 50 JIAA COc1ccc(-n2c(CNC(=O)[C@H]3CCOC(C)(C)C3)nnc2SCc2ccccc2)cc1 12454587 TVODJAWZYBRBLZ-IBGZPJMESA-N 466.607 4.390 0 50 JIAA COc1ccccc1CNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 14185973 PMAFRWCGKVUILM-UHFFFAOYSA-N 472.994 4.477 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3cc(F)ccc3F)CC2)N1CCc1ccccc1 14532332 FGWAEMUYCLYJPO-UHFFFAOYSA-N 490.554 4.402 0 50 JIAA CC(C)c1ccc(CNc2cc(C(=O)N(C)Cc3nccs3)cc(S(=O)(=O)N(C)C)c2)cc1 14534540 FMNCANLIRDUVCC-UHFFFAOYSA-N 486.663 4.401 0 50 JIAA Cc1ccsc1C(=O)N1CCC[C@@H](COc2ccc(CN(C)Cc3nonc3C)cc2)C1 14962074 XJJXEMFPSCJRAZ-HXUWFJFHSA-N 454.596 4.311 0 50 JIAA Cc1ccsc1C(=O)N1CCC[C@H](COc2cccc(CN(C)Cc3cnn(C)c3)c2)C1 14988629 UQQRBVFCGVNIDE-NRFANRHFSA-N 452.624 4.353 0 50 JIAA COC(=O)[C@@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1ccccc1 14990267 VUEGXCDCXZIARZ-LMSSTIIKSA-N 470.569 4.356 0 50 JIAA CCc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(OC)cc3)C4=O)CC2)cc1 14997279 VKCZRSPYVYPKKB-UHFFFAOYSA-N 469.585 4.376 0 50 JIAA COC(=O)c1cc(CNC(=O)c2csc(C)n2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 15072799 HRGDEDJUTRVTOB-UHFFFAOYSA-N 483.977 4.492 0 50 JIAA C[C@H](c1ccco1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 20167385 GLGLIVCRFBHELS-HXUWFJFHSA-N 465.569 4.432 0 50 JIAA CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1 64093851 VTGWNWSISXEKAA-UHFFFAOYSA-N 461.587 4.265 0 50 JIAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]12 101875519 QMCYFRPCUDWEKK-MQYXYMALSA-N 494.341 4.190 0 50 JIAA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137709972 AKSBUIYBTCXUBN-YTFSRNRJSA-N 476.916 4.173 0 50 JIAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@H]12 247999547 FDKNVVGJYKWZAB-JYFHCDHNSA-N 457.965 4.395 0 50 JIAA COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 257198566 CJSFTDVMBWLYJX-MSASXPPRSA-N 460.622 4.358 0 50 JIAA biogenic COc1ccc(NC(=O)[C@@H](OC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)C(C)C)cc1 390832754 ZTAVVEXNVGBJIJ-RPWUZVMVSA-N 460.530 4.373 0 50 JIAA CC(C)c1csc(NC(=O)NCC(C)(C)S(=O)(=O)c2ccc(Br)cc2)n1 1875354115 ABQMBLAPDOXPII-UHFFFAOYSA-N 460.419 4.403 0 50 JIAA O=C(N[C@@H](CO)c1c(F)cccc1F)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862530 XIFPKDQHDNOBDO-VWLOTQADSA-N 485.494 4.283 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1012523 CJEJOZBWBKJBPV-UHFFFAOYSA-N 484.574 4.163 0 50 JIAA Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 1107244 IDLHNQKIBWNWMH-UHFFFAOYSA-N 486.557 4.056 0 50 JIAA COC(=O)c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1C 1118931 VVZGNITYTQDGBD-UHFFFAOYSA-N 452.532 4.000 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C 8681002 IJCKQYGAOPQCEG-UHFFFAOYSA-N 489.575 4.115 0 50 JIAA CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(OCC)c2ccccc12)c1ccc(OC)cc1 8856182 PGGFESGOYWVFPO-OAQYLSRUSA-N 457.548 4.220 0 50 JIAA CCn1nc(C)c(CNC2CCN(c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)CC2)c1C 12055074 AOKMXCOIXQZIQP-UHFFFAOYSA-N 475.637 4.468 0 50 JIAA CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)cs1 12245233 XULXHPWACZFWBL-MRXNPFEDSA-N 485.635 4.039 0 50 JIAA CCC[C@@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14879021 DUGKXMGDNBEHGY-CPJSRVTESA-N 455.624 4.383 0 50 JIAA C[C@@H](C1CCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1)N1CCOCC1 14883694 GXOHYBFAOQOUPM-DWACAAAGSA-N 495.639 4.111 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc(OCc2ccccc2)cc1 16248290 SITAKWIZLFBFDB-UHFFFAOYSA-N 476.664 4.214 0 50 JIAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nnc(-c2ccccn2)n1C 20394027 GHMBTTOVOOMFNE-UHFFFAOYSA-N 479.587 4.431 0 50 JIAA Cc1ccc(-n2cccn2)cc1NC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875287948 HGBCQINSFUWAOI-SFHVURJKSA-N 479.548 4.294 0 50 JIAA COc1cc(NC(=S)NC(=O)COc2ccc(Br)cc2)c(OC)cc1Cl 678478 RANRXYQVTCFYKL-UHFFFAOYSA-N 459.749 4.012 0 50 JIAA CCOC(=O)C1=C(CSc2nc(C)cc(C(F)F)n2)N(CC)C(=O)N[C@@H]1c1ccccc1 2733022 LCZCWRVCJSMJPP-GOSISDBHSA-N 462.522 4.418 0 50 JIAA CC(C)(C)SCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 2990602 HPXXQLBCZNUUCV-UHFFFAOYSA-N 485.469 4.292 0 50 JIAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 8399530 KBJWSWJVDYPOFR-BKUYFWCQSA-N 462.914 4.338 0 50 JIAA CC[C@@H]1c2cccn2CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 11839922 XKPQDIIXGIGPKC-AMGIVPHBSA-N 465.569 4.340 0 50 JIAA O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 11880187 XVOPKTCJXIKSGX-LJQANCHMSA-N 496.511 4.207 0 50 JIAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc3cc(C)ccc3[nH]1)C2)c1ccccc1 11966968 KXFXCRUSNHUXFJ-MHZLTWQESA-N 482.584 4.382 0 50 JIAA Cc1nn(C)cc1CN1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 12244494 JSYSOTPHJVPMGA-RUZDIDTESA-N 452.574 4.365 0 50 JIAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14742729 HRIKHHAXUDBWCO-GCJKJVERSA-N 494.592 4.020 0 50 JIAA O=C([C@@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)CC2)N1CCN(Cc2ccccc2)CC1 14951039 IIIMLGKGLFETOV-VWLOTQADSA-N 492.063 4.345 0 50 JIAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3O)c(F)c1 14978261 KAHRVSMJVQDBFV-IZLXSDGUSA-N 474.576 4.143 0 50 JIAA CC(=O)c1ccc(S(=O)(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)cc1 15000075 RXPBKWJCSQBXIV-UHFFFAOYSA-N 478.549 4.371 0 50 JIAA CC(=O)Nc1cc(C(=O)N(C)CCOc2ccc(C)cc2)cc2ncn(CCc3ccccn3)c12 15005757 BKDPYCXMACVGAX-UHFFFAOYSA-N 471.561 4.092 0 50 JIAA COc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2c1 18088227 JGNUSPWQBWRXMB-RUZDIDTESA-N 455.514 4.433 0 50 JIAA Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)C(C)C)cc1 248124090 TZADNQFCNIEVQE-LMNJBCLMSA-N 457.644 4.038 0 50 JIAA COc1ccc2c(C)c(CC(=O)N3CCCC[C@H]3c3nc4ccccc4n3C)c(=O)oc2c1OC 253412261 QKCVYUQYXODUGE-NRFANRHFSA-N 475.545 4.302 0 50 JIAA biogenic CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499908 RHVLWSXKCVDNIJ-SWRPHHNBSA-N 474.594 4.315 0 50 JIAA biogenic Cc1cccc2c(O)nc(COC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc(F)cc3F)nc12 728733289 LAUVTQBDEZDMFJ-JHVJFLLYSA-N 481.499 4.439 0 50 JIAA CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCCC4)c1 887126466 KQAKKENNQZMVFB-UHFFFAOYSA-N 475.950 4.185 0 50 JIAA Cc1ccccc1CCNC(=O)[C@H](C)S(=O)(=O)Cc1coc(-c2cccc(C(F)(F)F)c2)n1 1875256315 IRRFXHJAVXBRRI-INIZCTEOSA-N 480.508 4.331 0 50 JIAA CN1C(=O)c2cccc3c(S(=O)(=O)N4C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C4)ccc1c23 1875308992 LYHWBBMSXWMNKN-GHMZBOCLSA-N 466.403 4.181 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 833376 RVMGUMZKTYDFBD-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA Cc1ccc(C2=N[C@H]3C=C(NC(=O)COc4ccc(Br)cc4)C=C[C@H]3O2)cc1C 1204088 YMNZUXYMIQSKSL-LEWJYISDSA-N 453.336 4.229 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2[C@H](NCC(=O)O)c2ccccc2)cc1 1516594 ZICHOBXDQPYPPG-JOCHJYFZSA-N 489.391 4.322 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cnn1C 2753682 QMJZPPZJLIRXPU-WCQYABFASA-N 458.897 4.230 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 2962323 ZGSDIFNYGFGNOU-KRWDZBQOSA-N 458.967 4.421 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cccc(Cl)c2C)cc1 4174231 DJZZUBUZODDVSI-UHFFFAOYSA-N 472.950 4.489 0 50 JIAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCc3cccc(F)c3F)c21 11785333 ARIYUGDCJPRODE-UHFFFAOYSA-N 484.528 4.374 0 50 JIAA CN(CCc1cnn(C)c1)[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 11965640 PWBUVCBKXCNZCT-LJQANCHMSA-N 489.670 4.486 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccs3)CC2)[C@H]1OCc1cccnc1 11971017 AUUQFDXCWFEZHP-RPBOFIJWSA-N 475.614 4.483 0 50 JIAA CC[C@]1(C2CCN(Cc3cc4ccccc4o3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12020007 DZHNWISSFKTNQT-SKCUWOTOSA-N 489.572 4.185 0 50 JIAA Cc1cc(C)cc(CN2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CCCN(C)C)C3=O)CC2)c1 12159747 PYHYMBXUBCTMLA-LJAQVGFWSA-N 494.655 4.140 0 50 JIAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(C/C=C/c4ccco4)CC3)C2=O)cc1 14531371 RHKZXZCHOIJNQJ-GQCTYLIASA-N 451.567 4.256 0 50 JIAA O=C(c1csc(-c2cccs2)n1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 14535280 HRGUVEACPCLOET-FQEVSTJZSA-N 496.658 4.469 0 50 JIAA Cn1cc(CN[C@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)cn1 14959859 LXHUQRSPMPSWPT-KRWDZBQOSA-N 461.616 4.102 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1 16424967 SJPFKDQHVCXXIJ-UHFFFAOYSA-N 469.994 4.412 0 50 JIAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1 32576297 FOAGRSYSBZCNMV-ZEQRLZLVSA-N 468.523 4.150 0 50 JIAA CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12 169700488 UFDHGFTWQFLHRQ-SOTOGQIGSA-N 490.968 4.188 0 50 JIAA Cc1cc(OCC(=O)NC[C@H]2CC[C@H](C(=O)NCC(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3 245325517 FIVORJINXXEKSJ-MXVIHJGJSA-N 482.621 4.054 0 50 JIAA CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@H]3CCCC[C@H]3C(=O)N3CCc4ccccc43)ccc21 247943220 OADMKPYFTQUWEV-GLYQVZKVSA-N 488.584 4.106 0 50 JIAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCc4nnc(-c5ccccc5)[nH]4)CC3)cc2)cc1 299777873 NWWPFXSDWNIBCY-UHFFFAOYSA-N 496.615 4.420 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCN(c4ccncc4)CC3)cc(NC(C)=O)c21 299787543 NCVBCQDLQDGEGX-UHFFFAOYSA-N 486.551 4.178 0 50 JIAA Cn1c([C@H]2CCCCN2C(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)nc2ccccc21 334161059 RVFQMLKJDAPFQP-LJQANCHMSA-N 463.534 4.155 0 50 JIAA O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1 920954780 QTGMRRJTQJMCEL-OAQYLSRUSA-N 487.585 4.300 0 50 JIAA C[C@@H](C(=O)NCc1ccc(-c2ccc(O)cc2)cc1)S(=O)(=O)Cc1ccc(Br)cc1 1875258711 DOJGQARXZOGEBC-INIZCTEOSA-N 488.403 4.441 0 50 JIAA O=C(O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2cn(CCc3ccccc3)nn2)c1 1875327185 TWEFUGMGWOQAED-UHFFFAOYSA-N 458.493 4.201 0 50 JIAA CCC(C)(C)[C@H]1CCc2nc(NC(=O)C(=O)N[C@H](C)c3ccc(N4CCNC4=O)cc3)sc2C1 1875351946 OBTVSMDGECCURD-WBVHZDCISA-N 483.638 4.030 0 50 JIAA O=S(=O)(Cc1csc(C(F)(F)F)n1)Cc1cc2c(cc1Br)OCCCO2 2325828827 SBLUSKOLKCUAES-UHFFFAOYSA-N 472.304 4.201 0 50 JIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(I)c2)cc1 654375 BDZRCKPPSSFZKC-CQSZACIVSA-N 484.359 4.107 0 50 JIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)n1 674466 RXWGRYUKPVIRML-UHFFFAOYSA-N 475.368 4.217 0 50 JIAA O=S(=O)(NCc1ccccc1)c1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 1196006 GVVZXIFXTCYAIB-UHFFFAOYSA-N 456.372 4.305 0 50 JIAA O=S(=O)(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccc(Br)s1 2778283 YJGQODRLQSPUKC-UHFFFAOYSA-N 450.742 4.349 0 50 JIAA CCOC(=O)COc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 9731249 LDKCTMITVHIZKN-HSZRJFAPSA-N 480.546 4.037 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3nc(-c4ccccc4)cs3)CCC(=O)N2)c(F)c1 11783832 ZHMYQDLJJULHHJ-VWLOTQADSA-N 467.566 4.246 0 50 JIAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCCC2=CCCCC2)c1=O)c1cccs1 11842181 DYKITSQDXWBLBD-OAQYLSRUSA-N 471.623 4.058 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3ccccn3)CC2)[C@H]1OCc1ccccc1 12246988 UCUGEHVIFDAQDW-CDYWHHJPSA-N 481.596 4.431 0 50 JIAA O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1cccc(C(F)(F)F)c1 13108351 MMKNCVXKTFUWKO-UHFFFAOYSA-N 454.437 4.363 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cccc(F)c2)cc(C(=O)Nc2cccc(SC)c2)c1 14533907 SUBMSFJUUZENIU-UHFFFAOYSA-N 459.568 4.320 0 50 JIAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCC(C)C)cc12 14537468 WCDOZHKUWOTAIO-UHFFFAOYSA-N 452.555 4.109 0 50 JIAA O=C(N[C@@H](c1ccco1)C(F)(F)F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14982496 MCQYJTIHSQDLKM-FQEVSTJZSA-N 465.472 4.216 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 14999038 AFYDONUTMOKIST-HRFSGMKKSA-N 491.613 4.219 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239433666 YHELEMSCMGDNEA-VVQSFYORSA-N 484.552 4.309 0 50 JIAA CS(=O)(=O)N(Cc1c(F)cccc1F)[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 263639689 DQFOCELFWNVTGW-LBPRGKRZSA-N 469.863 4.073 0 50 JIAA CN(Cc1cccc(F)c1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Br)c(F)c2)C1 1348572515 UMSTZRAOXUNNKS-MRXNPFEDSA-N 451.311 4.238 0 50 JIAA C/C=C(\C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@H]1[C@H](C[C@H]3C)C1(C)C 1857787736 STFFIQHUWFISBB-FBUFYDKBSA-N 470.606 4.131 0 50 JIAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)N1CCO[C@@H](c2cn3c(C)cccc3n2)C1 1875268353 HCLDLNCJFALLMA-JOCHJYFZSA-N 463.969 4.371 0 50 JIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)CCc4ccccn4)cc3N2)cc1 1071142 MMIODXWDJDHKIC-AZUAARDMSA-N 459.472 4.262 0 50 JIAA COC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1121913 CHCUOQOAJFOGIO-KRWDZBQOSA-N 468.531 4.059 0 50 JIAA CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(OC)cc12 1427782 JIKLJNZKHFXHKY-UHFFFAOYSA-N 466.353 4.100 0 50 JIAA O=S(=O)(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1ccc(Br)s1 2774946 TUKSVMDZELTUSR-UHFFFAOYSA-N 468.185 4.258 0 50 JIAA O=C(Cn1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2sc3ccccc3c21)NC1CCCC1 8603917 YAOGHNOUSJURKO-UHFFFAOYSA-N 471.941 4.218 0 50 JIAA CC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12020906 UIJFRSSIKKOWIC-LVXARBLLSA-N 483.996 4.093 0 50 JIAA NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 12152359 DXDPQAASHCADSL-VWLOTQADSA-N 495.583 4.230 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H](NCc1cc(F)ccc1F)CC3 14998340 DKOSCAMAUXDPDS-SFHVURJKSA-N 452.530 4.021 0 50 JIAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 15002729 GTRZVZVTPPLRLQ-NDEPHWFRSA-N 463.622 4.139 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(C)cc(C)c2)cc1 16309589 WYFPZAJKKMZWTK-UHFFFAOYSA-N 477.630 4.156 0 50 JIAA O=C(c1cc(S(=O)(=O)N2C[C@H](c3ccccc3)CC2=O)c(Cl)cc1Cl)N1CCCCC1 16489100 OLGDZSFYAWYMHE-MRXNPFEDSA-N 481.401 4.324 0 50 JIAA CC(C)(C)N[C@H](NC(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 19300955 FGSMZXCNVZAVLO-YUMQZZPRSA-N 465.080 4.454 0 50 JIAA CCN(CC)CCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20057171 HPBPUMJDNCYENQ-UHFFFAOYSA-N 454.644 4.445 0 50 JIAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC(C)C)cc1 22064792 AFOFTHKXMSEIGC-UHFFFAOYSA-N 452.576 4.477 0 50 JIAA Cc1ncc(C[n+]2csc(CCOC(=O)CC34C[C@H]5C[C@@H](CC(C)(C5)C3)C4)c2C)c(N)n1 100471563 AKGYQQFVCAQKHR-DLKVDTICSA-N 455.648 4.155 0 50 JIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccccc2O)cc1 238901027 KNMXIGAYTQZILS-PPDWKBHVSA-N 490.606 4.128 0 50 JIAA Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Nc4cccc5c4c3cn5Cc3cccc(F)c3)ccc21 409415680 XBSVNFVYOUDXDU-LJQANCHMSA-N 454.505 4.493 0 50 JIAA Cc1ccc(CSc2nc3n(n2)C[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N3)cc1 1848442467 UFXJGRISAZAQAY-MRXNPFEDSA-N 455.971 4.438 0 50 JIAA Cc1csc(CCCC(=O)N[C@H](Cc2cc(Br)cc(Br)c2)C(=O)O)n1 2325876315 QRLCBJKNQXTETQ-CQSZACIVSA-N 490.217 4.111 0 50 JIAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC2CCCC2)c(OC)c1 1126890 FOGDUFOESSSHNB-QHCPKHFHSA-N 495.601 4.235 0 50 JIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCCNC(=O)[C@H](C)Oc1ccc(Cl)cc1C 2098195 XYYOFRUWHBYYSX-HOTGVXAUSA-N 453.366 4.077 0 50 JIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3sc4nc5c(cc4c3N)CCCC5)cc2)c1C 2492344 ZZPQBNCLQOKBLY-UHFFFAOYSA-N 497.602 4.415 0 50 JIAA COC(=O)c1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 2878288 NUJBOJBXHAYHHJ-INIZCTEOSA-N 459.325 4.313 0 50 JIAA Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 8610805 WWGNYOYLJRKRNX-OAQYLSRUSA-N 453.546 4.462 0 50 JIAA Cc1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641657 REFDODHLNNHEPV-UHFFFAOYSA-N 474.492 4.024 0 50 JIAA CC(C)CC[C@@]1(C2CCN(C(=O)CC3CCCC3)CC2)NC(=O)N(Cc2ccccn2)C1=O 14882357 LOWYGYKQEZPFKM-SANMLTNESA-N 454.615 4.127 0 50 JIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@H](CO)C1)C(=O)c1csc(C)n1 20149061 DTKQBZKDQPZBMW-KRWDZBQOSA-N 489.041 4.151 0 50 JIAA CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1csc2c1CCCC2 20214293 GKVXLYNZSHZPIV-UHFFFAOYSA-N 462.622 4.484 0 50 JIAA COc1ccccc1[C@@H]1CN(CCNC(=O)CCc2ccc3c(c2)OCO3)Cc2ccccc2O1 20599381 ZZXGEZNOORXVMT-MHZLTWQESA-N 474.557 4.109 0 50 JIAA CC[C@H](C(=O)Nc1nn(Cc2cnn(CC)c2C)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607737 KWGLSWLMISFMMA-MRXNPFEDSA-N 483.926 4.403 0 50 JIAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3c(c2)OCCO3)n1C[C@@H]1CCCO1 55119693 YJCZIAWSHSWIHH-QFIPXVFZSA-N 480.634 4.461 0 50 JIAA O=C1C[C@@H](N(Cc2ccc3c(c2)OCO3)C(=S)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 95364954 UDMPLYNREAZUSI-HXUWFJFHSA-N 477.517 4.086 0 50 JIAA COc1ccc(NC(=O)[C@H]2[C@@H](c3ccc(OC)c(OC)c3)c3sc(=O)[nH]c3S[C@@H]2C)cc1 109794941 FFOJWHCUQVGGMY-QQGDVQBRSA-N 472.588 4.343 0 50 JIAA COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc(OC)c1O 253414371 XGPKBIQUOIZNFS-JOCHJYFZSA-N 461.518 4.145 0 50 JIAA biogenic CN(C)c1ncc2c(n1)[C@]1(CCCN(C(=O)c3ccccc3N(C)C(=O)c3cccs3)C1)CC2 1704336677 JJUKUVMUXYEPFP-AREMUKBSSA-N 475.618 4.001 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCCCN2CCOCC2)cc1F 1775965329 VYOZCTJJKIAPCK-XZOQPEGZSA-N 492.595 4.019 0 50 JIAA Cc1ccnc(-c2n[nH]c([C@H](C)NC(=O)Nc3cccc(C(=O)Nc4ccc(Cl)cn4)c3)n2)c1 2325850339 VGJSPNBSTLLULG-AWEZNQCLSA-N 476.928 4.359 0 50 JIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 642152 NJJYZGSJRWHOGC-UHFFFAOYSA-N 477.355 4.418 0 50 JIAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12 1022403 AEQAXPMRTQJDQT-UTNLWQBASA-N 453.538 4.473 0 50 JIAA COC(=O)c1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)ccc1Cl 2852533 UOPPHCBSRWGIPL-UHFFFAOYSA-N 476.913 4.100 0 50 JIAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccc(NC(C)=O)cc2)O3)c1 11871872 CSBHDTXWPHOGFL-QFIPXVFZSA-N 478.932 4.486 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3c(F)cccc3F)CC2)[C@H]1OCc1ccncc1 11913203 RAHXVSVCWUBYGH-FTJBHMTQSA-N 491.538 4.310 0 50 JIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2cn4ccsc4n2)C3)s1 12079761 NTXIEAQEMDBLNQ-INIZCTEOSA-N 455.536 4.128 0 50 JIAA O=C(c1ccc(N2CCCC2=O)cc1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 15006897 QAVQPEXKXZQNRF-HSZRJFAPSA-N 485.584 4.466 0 50 JIAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 20168179 NJWDDNUUEVHNCQ-HUUCEWRRSA-N 461.536 4.439 0 50 JIAA C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 20600516 FVYVHTRRAJMLEU-QGZVFWFLSA-N 476.968 4.136 0 50 JIAA COc1cc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc(OC)c1OC 169752994 YEILMTBTSYKLCR-UHFFFAOYSA-N 470.957 4.108 0 50 JIAA CCCN(C(=O)CSc1nc(C)c(C)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CCS(=O)(=O)C1 251977248 DUCOYONTKAVSRV-XDWAVFMPSA-N 467.701 4.015 0 50 JIAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252549654 ROGGFBIKOJAVGO-DHIUTWEWSA-N 467.529 4.143 0 50 JIAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253612395 MWUBEKFSCVGPKW-OHDYMEGOSA-N 462.627 4.316 0 50 JIAA O=C1C[C@@H](c2nc3ccccc3n2Cc2nnc(S)n2-c2ccccc2)CN1c1ccccc1 334161849 GDWDAYWQQSPSMD-GOSISDBHSA-N 466.570 4.475 0 50 JIAA COC(=O)c1cnc([C@@H](C)NC(=O)Nc2nc3ccc(I)cc3s2)s1 1875308907 HKNUZERIOCDDFU-SSDOTTSWSA-N 488.332 4.027 0 50 JIAA O=C(OCc1cc(-c2cccc(F)c2F)ccc1F)c1cccc(CN2C(=O)CNC2=O)c1 1875359955 USQLWRLMVFTDCZ-UHFFFAOYSA-N 454.404 4.180 0 50 JIAA C[C@H](NS(=O)(=O)c1cc2c(Br)cncc2s1)c1ccc2c(c1)CCCO2 2325851348 XAZQOODGIRBBPK-NSHDSACASA-N 453.383 4.423 0 50 JIAA Cn1ccc([C@@H](Cc2ccc(F)cc2F)NS(=O)(=O)c2cc(Br)c(Cl)s2)n1 2325853111 DJZKZXWIASDMMQ-CQSZACIVSA-N 496.786 4.438 0 50 JIAA COc1ccc([C@@H]2[C@@H](C(=O)N=c3ccn(C4CCOCC4)[nH]3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873657 OQNUDGJMPOQAMM-RPLLCQBOSA-N 488.588 4.097 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1OC 678205 QMVGVTJPIYIVCI-UHFFFAOYSA-N 488.993 4.177 0 50 JIAA COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2508703 QXXSUVLTINNKOY-JOCHJYFZSA-N 452.532 4.097 0 50 JIAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 2865820 VZIWGYULYZFGIL-UHFFFAOYSA-N 464.572 4.422 0 50 JIAA aggregator CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1Cl 3624575 XWIOSDLWPCMRLH-XHDPSFHLSA-N 499.416 4.343 0 50 JIAA O=C(O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 6076531 GINXHQNBUZLYNX-UHFFFAOYSA-N 486.354 4.325 0 50 JIAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCCC2)cc1OC 12184433 GIGDOZRICHGTPS-LADGPHEKSA-N 451.611 4.409 0 50 JIAA Cc1ccn(CCC(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)n1 12387569 ROJYEPSPHLXRIO-UHFFFAOYSA-N 450.627 4.082 0 50 JIAA COc1ccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 12427954 VTGQVTAAZZADRH-XMMPIXPASA-N 494.551 4.227 0 50 JIAA CN1CCC[C@H](C(=O)NCc2nc(NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)C1 14879449 BGCGHLZEMHGZQB-KRWDZBQOSA-N 457.500 4.219 0 50 JIAA CCCC[C@@H](CC)C(=O)NCCCN1CCN(CCCNC(=O)[C@H](CC)CCCC)CC1 19832141 CCXXXAZPHJPDFJ-DNQXCXABSA-N 452.728 4.049 0 50 JIAA COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)NC(=O)C(c2ccccc2)c2ccccc2)c1 22146788 YSLGKKGMLKLXCH-MRXNPFEDSA-N 450.922 4.402 0 50 JIAA Cc1ccc(S(=O)(=O)N2CC[C@H](C)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 22339357 GYARDBFAYYKVNC-FQEVSTJZSA-N 470.616 4.486 0 50 JIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C1=O 836798986 QOXMCAFXFKKINP-GDLZYMKVSA-N 478.552 4.404 0 50 JIAA CC(C)[C@@H](C(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2[C@@H](C)CO)N1Cc2ccccc2C1=O 1875279409 BQSFBTAUBRVXJQ-XOBRGWDASA-N 474.483 4.228 0 50 JIAA Cc1nnc(CCc2nc(-c3ccnc(Oc4cccnc4)c3)nn2Cc2cc(F)ccc2F)n1C 1875348748 BGJPEGFVUXWGNC-UHFFFAOYSA-N 488.502 4.076 0 50 JIAA Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c(=O)n(-c2ccccc2)n1C 919616 OZUYTOHEESBMNH-QAPCUYQASA-N 486.454 4.187 0 50 JIAA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)c2ccccc2)n1C 1075002 FHIQSLSONBIGDC-ZDUSSCGKSA-N 459.369 4.044 0 50 JIAA COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 2064832 IQOUCPZPCAWUJA-FQEVSTJZSA-N 452.576 4.385 0 50 JIAA O=C(NC(=S)Nc1ccc(I)cn1)C(c1ccccc1)c1ccccc1 9076255 WBBPEPIIDWIMFF-UHFFFAOYSA-N 473.339 4.331 0 50 JIAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc(C)c3)CC2)[C@H]1O 11869805 RVMUQOFNHKMCJK-SXOMAYOGSA-N 456.586 4.383 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12037502 YZQYWTHTIQGLAV-AJTFRIOCSA-N 473.598 4.402 0 50 JIAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N(C)CCc3c(C)n[nH]c3C)cc(NC(C)=O)c21 12040303 WWANLYRLZBIQII-UHFFFAOYSA-N 476.556 4.475 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N(C)Cc3csc(C)n3)c2C2CC2)n1 12124204 FMXOZRCKISXHCM-UHFFFAOYSA-N 460.563 4.252 0 50 JIAA CCOc1ccccc1N1CCN(C(=O)c2c(CC)n(Cc3ccc(OC)cc3)c(C)cc2=O)CC1 12150473 VGFUQQQXJWNUCX-UHFFFAOYSA-N 489.616 4.137 0 50 JIAA Cc1cc(C)n(-c2nc(NCCOC34CC5CC(CC(C5)C3)C4)nc(OCC(F)(F)F)n2)n1 12446114 DHXSXCDRJNUZQL-UHFFFAOYSA-N 466.508 4.013 0 50 JIAA Cc1ccc([C@H](C)CCN2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)o1 14749265 KIFUESJZGCNLBY-MRXNPFEDSA-N 453.612 4.133 0 50 JIAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2ccc(N4CCN(C)CC4)cc2)CC3)cc1 15006290 KKVKOVWUROPJKF-XMMPIXPASA-N 478.662 4.041 0 50 JIAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 15075608 YQOMZRNDRSKUTG-UHFFFAOYSA-N 485.524 4.291 0 50 JIAA CCN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 16474470 LZDJMQIDYMJTBV-UHFFFAOYSA-N 450.604 4.332 0 50 JIAA O=C(c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1)c1cccs1 18271350 VCCNVWVUQYPUNP-NRFANRHFSA-N 479.989 4.087 0 50 JIAA O=C(c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1)N1CCN(Cc2ccccc2)CC1 20321923 ZWZHYFYXYXLNQW-UHFFFAOYSA-N 470.602 4.226 0 50 JIAA COc1ccc(OC)c(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)c1 21795364 IWEKXKRRWKXRHM-UHFFFAOYSA-N 462.554 4.208 0 50 JIAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C3CC3)nc1-2 299793893 HNKDYWONJSTDJA-UHFFFAOYSA-N 480.572 4.072 0 50 JIAA C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2)c1cccc(NC(=O)c2ccccc2)c1 725996506 JTPPDGOHBJEBER-DOYMOWJKSA-N 498.579 4.307 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1 1565508414 CNJOKFCVGADATG-NQOWKFHGSA-N 473.617 4.224 0 50 JIAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@H]3CCN(C(=O)c4cnc5ccccc5c4C)C3)C2)c1 2325818076 YLGUCMWIYGZJCS-PKTZIBPZSA-N 456.590 4.190 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 857948 WCAUWAFLKIFKKN-UHFFFAOYSA-N 470.522 4.145 0 50 JIAA CC(=O)Nc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1143804 WRWRKLBBTJKVRU-UHFFFAOYSA-N 457.939 4.132 0 50 JIAA CCOC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccs1 2881417 VBNFIINOBXSYHJ-UHFFFAOYSA-N 471.575 4.301 0 50 JIAA O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 8417536 MWBWOFRORWDSIG-UHFFFAOYSA-N 465.259 4.200 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1cc(Cl)ccc1F)C2 11882309 FUOUKHWSNIIPGY-UHFFFAOYSA-N 481.911 4.040 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)c1ccccc1)C2 11912276 DLIBSFMSRGREMJ-UHFFFAOYSA-N 484.599 4.151 0 50 JIAA COC(=O)c1cc(CNC(=O)c2cccc(OC)c2OC)cc(NC(=O)/C=C/c2cccc(F)c2)c1 12050529 RFMUVFYRLPTJET-ZHACJKMWSA-N 492.503 4.211 0 50 JIAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(C(C)C)nn4C)c(C)o3)cc2)o1 12098478 KVIPYPZIDLDXAB-UHFFFAOYSA-N 491.548 4.429 0 50 JIAA O=C(CCC1CCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12156186 JVTNGQJQNPYMNP-MHZLTWQESA-N 494.661 4.342 0 50 JIAA Cc1cc(-c2cc3c(n(Cc4cccnc4)c2=O)CCN(C(=O)[C@H]2CCOC(C)(C)C2)C3)ccc1F 14531203 DJCJXQLZJFKOIB-QFIPXVFZSA-N 489.591 4.496 0 50 JIAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4nc(-c5ccccc5)cs4)CC3)C2=O)cc1 14534430 MMUDEVCCZRLLSZ-UHFFFAOYSA-N 476.602 4.248 0 50 JIAA Cc1cc(-c2cc3c(n(Cc4cccnc4)c2=O)CCN(C(=O)c2n[nH]c4ccccc24)C3)ccc1F 14742836 QSPAUXBELUJHBD-UHFFFAOYSA-N 493.542 4.481 0 50 JIAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3cccc(O)c3)CC2)N1Cc1ccccc1 14749362 MCGXCOZHUGBDTJ-UHFFFAOYSA-N 484.600 4.219 0 50 JIAA CCOc1cc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc(Br)c1OC 16475219 CAUKDAHMNZARQU-UHFFFAOYSA-N 461.316 4.263 0 50 JIAA Cc1ccc(C(=O)N2CCC(Oc3cccc(CN4CCN(Cc5cccnc5)CC4)c3)CC2)s1 23363167 RYHYURZIWZQAPJ-UHFFFAOYSA-N 490.673 4.453 0 50 JIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(c5nc(-c6ccccc6)no5)CC4)c3)cc21 681222909 NATRZYNKLWFJEO-UHFFFAOYSA-N 480.528 4.411 0 50 JIAA O=C(Nc1ccccc1O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)cc1 853024 JFBCKAGTQZUKRT-UHFFFAOYSA-N 493.475 4.403 0 50 JIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)CCc4ccccn4)cc3N2)cc1 1071145 MMIODXWDJDHKIC-ICSRJNTNSA-N 459.472 4.262 0 50 JIAA COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1104034 GKZRJJSEQBLJOO-UHFFFAOYSA-N 472.994 4.164 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CCc1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2809593 RISBFHCHEOIOCJ-UHFFFAOYSA-N 455.591 4.389 0 50 JIAA CCOC(=O)c1sc(NC(=S)NC(=O)c2cc3ccccc3o2)c(C(=O)OCC)c1C 2996569 PHKQFVWUAOWJRE-UHFFFAOYSA-N 460.533 4.283 0 50 JIAA CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(Cl)c1 12382304 OXNTVTORVPCYIL-UHFFFAOYSA-N 475.792 4.054 0 50 JIAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](C)c2ccc3cc(OC)ccc3c2)c1=O 12454675 VSNUFSLJWLKZQD-KRWDZBQOSA-N 461.562 4.366 0 50 JIAA COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 13519818 XWGGGOMMJKYRJR-JRLVAEJTSA-N 453.627 4.235 0 50 JIAA in-vitro CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cc(OC)cc(OC)c2)CCO3)C1 14972190 PVMLHYFYFRESRY-DEOSSOPVSA-N 495.664 4.179 0 50 JIAA Cc1nn(C)c(Cl)c1CN1CCOc2ccc(C3(O)CCN(c4ccccc4F)CC3)cc2C1 15068774 UERYFACDKDWTLA-UHFFFAOYSA-N 485.003 4.404 0 50 JIAA CC(=O)Nc1ccc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cc1 19226220 UCLFODXBNUGKTE-UHFFFAOYSA-N 450.518 4.462 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)NCc2cn3ccccc3n2)C1 20598440 BJSMBVXKSDNSNW-GOSISDBHSA-N 489.601 4.167 0 50 JIAA CCC(=O)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 96901710 LIGUMGRSVBLBKG-SANMLTNESA-N 458.602 4.426 0 50 JIAA Cc1ccc(Cl)cc1C(=O)N1CCN([C@@H](C(=O)NCc2ccccc2)c2ccccc2)CC1 225501369 AUHRAFMIFDJJJK-RUZDIDTESA-N 461.993 4.464 0 50 JIAA CC(C)[C@@H](NC(=O)CCCCCCCCCO)c1cn([C@@H](Cc2ccccc2)C(=O)O)nn1 1875355441 KMULBCNWYDJILX-LADGPHEKSA-N 458.603 4.073 0 50 JIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NCCc1ccccc1 628478 CWUAPDQMPRGUHZ-UHFFFAOYSA-N 461.612 4.387 0 50 JIAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1 703833 JNIUASRGXBINOO-UHFFFAOYSA-N 465.380 4.444 0 50 JIAA biogenic COC(=O)c1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCC2 822205 ZXIIQDQEGWWBGP-SFHVURJKSA-N 461.798 4.491 0 50 JIAA CSCC[C@@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2064694 MYCVHQVOZTVKCF-QHCPKHFHSA-N 473.550 4.497 0 50 JIAA Cc1ccccc1Cn1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)cn1 2764145 AOHMAZZOJLJXSR-UHFFFAOYSA-N 467.378 4.049 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ncn(Cc5ccccc5F)n4)c3n2)cc1 2794383 RRNQZIFWCLSGJM-UHFFFAOYSA-N 493.449 4.374 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 2880095 WXUWPEGLAXESPA-KRWDZBQOSA-N 454.548 4.020 0 50 JIAA C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 4095893 QBYUNVOYXHFVKC-GBURMNQMSA-N 483.715 4.427 0 50 JIAA endogenous,in-man COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2Cl)C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 6150044 LXBMIZXZKVACPK-ZBQDVAGSSA-N 463.361 4.409 0 50 JIAA C[C@@]1(C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11978911 MOQMZTNFFLMECD-VWLOTQADSA-N 487.522 4.275 0 50 JIAA COc1ccc(F)c(C[C@@]2(CCC(=O)NCc3nc(-c4ccccc4)cs3)CCC(=O)N2)c1 12161756 AOPYNJQYRIZADP-RUZDIDTESA-N 467.566 4.246 0 50 JIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Br)cc1 12384245 XYXFTTCWUASWPB-NWFVXXGESA-N 483.399 4.172 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1 14882445 BFDVRMQOBGLHAB-UHFFFAOYSA-N 487.478 4.188 0 50 JIAA Cc1c(C(=O)NCC2(c3ccccc3)CCOCC2)sc2ncnc(NC[C@@H]3CCCO3)c12 14885240 DDZQIQFIMJQEKH-IBGZPJMESA-N 466.607 4.069 0 50 JIAA Cc1cccc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)c1C 14887102 DXFXYLCECARLRI-MUUNZHRXSA-N 476.621 4.478 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@@H](CC)NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 15836399 IAYBFQYZJOXCBG-JOCHJYFZSA-N 473.529 4.263 0 50 JIAA CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(I)cc4)c3)C(=O)[C@@H]2C1 17987857 YDJPQFWEOMCSRK-RTBURBONSA-N 486.309 4.389 0 50 JIAA Cc1noc(C)c1COc1ccc(C(=O)Nc2c(C)nn(Cc3c(C)nn(C)c3C)c2C)cc1 20616454 MQDINOBZDGXODK-UHFFFAOYSA-N 462.554 4.335 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@H]54)[C@H]23)c(OC)c1 248179557 CNWBHVZCBOHMBJ-LTMNFOFRSA-N 468.509 4.032 0 50 JIAA C[C@@H]1C[C@@H](C)CN(C(C)(C)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 248243150 PGOQKRSGGUXBSO-PWHSHALESA-N 480.678 4.443 0 50 JIAA CCN(CC)C(=N)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 669369797 JPWGHUNSTVSTSS-HSZRJFAPSA-N 466.582 4.015 0 50 JIAA COc1ccc([C@H](CC(=O)NCCn2ccc3cc(OC)ccc32)c2cc3c(cc2O)OCO3)cc1 824654994 SBLBZONSVFZHCF-QFIPXVFZSA-N 488.540 4.431 0 50 JIAA biogenic O=C1CCN(C(=O)C(F)=C2CCCC2)CCN(c2nc3cc(C(F)(F)F)ccc3s2)CCN1 952878870 DVFSTTACPKIOCX-UHFFFAOYSA-N 484.519 4.268 0 50 JIAA Cc1nc(-c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2)n[nH]1 1472497345 IVMSIMXVUKBJJU-HSZRJFAPSA-N 455.518 4.256 0 50 JIAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 668122 QSHISEQJQUDMGU-YRSZXAOTSA-N 474.310 4.085 0 50 JIAA Cc1c(C(=O)N(C)C)sc(NC(=O)Cc2ccc(Br)cc2)c1C(=O)OC(C)C 676122 ZNOAIHOZEKJZFE-UHFFFAOYSA-N 467.385 4.267 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)Cc2ccccc2)cc1C 1071781 WSBKSUQVRCTFBI-UHFFFAOYSA-N 468.575 4.150 0 50 JIAA CCc1ccccc1N(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)C(C)=O 1164043 SUCVJOACMCRXKJ-NBAFEDJBSA-N 450.538 4.452 0 50 JIAA Cc1ccccc1-n1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc(O)cc1=O 1177092 OSMJBODLJMSINU-UHFFFAOYSA-N 457.555 4.244 0 50 JIAA O=C(Nc1cnn(COc2ccc(Cl)cc2)c1)c1ccn(COc2ccc(F)cc2F)n1 2786476 MHIDUQIZHIGEPY-UHFFFAOYSA-N 459.840 4.337 0 50 JIAA Cc1ccc(CNC(=O)COc2ccccc2C(=O)NCCOc2ccc(Cl)cc2)cc1 2862708 TTWRWGJQYRBCKU-UHFFFAOYSA-N 452.938 4.152 0 50 JIAA CCOC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 9994897 WLPQTMQHTMQRNY-SECBINFHSA-N 491.418 4.256 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)CC1CCCCC1)C2 11785285 UEOKKIOXKHKWJR-UHFFFAOYSA-N 490.647 4.499 0 50 JIAA CC[C@H](C)n1cc(C(=O)NCCc2cccc(Cl)c2)c(=O)c(C(=O)N2CCCCCC2)c1 12150090 LGSOKNUCVHOFTR-SFHVURJKSA-N 458.002 4.461 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@H](C)O)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14879613 XTROSPYZKWVADP-ORAYPTAESA-N 461.008 4.361 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)CC(=O)N(C2CCCC2)C1=O 14996009 APQWHEJXGDMIHI-ACSYHNTCSA-N 490.600 4.315 0 50 JIAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccccc2C(F)(F)F)c(OC)c1 16393200 KWYZPXIUTSMEQE-GOSISDBHSA-N 451.470 4.154 0 50 JIAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169779632 YTEIVFSEJNIMLQ-HXUWFJFHSA-N 454.574 4.174 0 50 JIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 252443947 ATVMIUGYYXTXLY-IFMALSPDSA-N 482.506 4.316 0 50 JIAA COc1ccc(-n2nc(C)c(C(=O)O)c2Cc2oc3c(C(C)=O)c(O)c(C)c(O)c3c2C)cc1 1848443484 VXPBEYBGCFEZFN-UHFFFAOYSA-N 464.474 4.455 0 50 JIAA C[C@@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(c2ccc(Cl)c(C(=O)NC3CC3)c2)C1=O 1875335099 SGWIVMKGDYIZFW-FQEVSTJZSA-N 451.832 4.223 0 50 JIAA Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NS(=O)(=O)c1ccc2c(c1)CCCO2 1875354944 USYXUWGWOPNWRI-UHFFFAOYSA-N 473.554 4.291 0 50 JIAA CNC(=O)c1ccn(-c2ccc(NC(=O)c3nc(-c4ccccc4)n4c3CCCCC4)cc2)n1 2325703734 UETBZXLKHQOWSY-UHFFFAOYSA-N 454.534 4.074 0 50 JIAA COc1cccc([C@H](CNC(=O)[C@@H](O)c2ccsc2)NC(=O)c2cc3c(C)ccc(F)c3[nH]2)c1 2325877197 MGKIXASTCIJMMT-GMAHTHKFSA-N 481.549 4.006 0 50 JIAA COC(=O)c1ccc(N[C@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 1187814 GQWDCMHFOJNYSY-GOSISDBHSA-N 461.729 4.029 0 50 JIAA O=C(O)[C@H](Cc1cc(I)c(O)c(I)c1)c1ccccc1 4213564 IKYIXZSIKOYSLD-LLVKDONJSA-N 494.066 4.012 0 50 JIAA in-man O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)cc1 8671492 RSOZJQUCIZFSLV-UHFFFAOYSA-N 499.954 4.436 0 50 JIAA aggregator CC(=O)Nc1ccc(CN2CCC([C@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)cc1 11871035 JXFQZBAALIYOHG-MHZLTWQESA-N 496.677 4.498 0 50 JIAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N(C)CCOc2ccc(C)cc2)c(OC)c1 12098592 JIMQREDZCVIGPU-DEOSSOPVSA-N 452.595 4.152 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)N4CCCCCC4)c3=O)CC2)c(C)c1 12243056 DYSWSFDMGRRIJR-UHFFFAOYSA-N 492.664 4.100 0 50 JIAA CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1 13981125 ZUZPCOQWSYNWLU-VIFPVBQESA-N 464.826 4.074 0 50 JIAA investigational O=C(NCc1cccc(F)c1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14747369 ASIWWRULQXQMLV-XZOQPEGZSA-N 477.555 4.401 0 50 JIAA CCCN(CCC)C(=O)[C@@H](C)n1nc(Br)c(Br)c1Br 59949695 YZHQJOHWRWYXIB-MRVPVSSYSA-N 460.008 4.380 0 50 JIAA COc1ccc(NC(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)c(OC)c1 67604485 KJQZQOCMPNTVDH-UHFFFAOYSA-N 462.554 4.208 0 50 JIAA COc1ccc2c(c1)[C@@H](CC(=O)N1CCC(c3[nH]ncc3CCc3ccccc3)CC1)C(=O)N2 102672187 LJDDUDJRAZZBAQ-HSZRJFAPSA-N 458.562 4.036 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(F)cc1 241719925 QQUGJDLOVJZAAF-JOCHJYFZSA-N 487.578 4.046 0 50 JIAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1cccc(CO)c1)c1cccc(C(F)(F)F)c1 334156939 SQVCEPGMIXAREC-UHFFFAOYSA-O 461.445 4.049 0 50 JIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCCCN(C)C)cc1F 1775974103 LBVWBPDTVCVMJT-SFTDATJTSA-N 450.558 4.249 0 50 JIAA O=C(CNC(=O)Cc1ccc(O)cc1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1875253055 BJVCMYZRGOGGIP-NRFANRHFSA-N 461.949 4.134 0 50 JIAA O=S(=O)(c1csc(-c2ccc(Cl)cc2)n1)N1CCOC[C@H]1c1nnc(-c2ccccc2)o1 1875327881 OGIRSVIIPHQPOZ-KRWDZBQOSA-N 488.978 4.276 0 50 JIAA COCCCc1cn(Cc2nn3c(c2C(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)CCC3)nn1 1875346560 HKLHZQBNFHTHDC-HSZRJFAPSA-N 497.043 4.459 0 50 JIAA CC(C)Cn1nc(-c2cccc(OCc3cccnc3)c2)nc1[C@@H]1CC(=O)N(Cc2ccccn2)C1 1875348828 DHTGTUSBQYUPGY-HSZRJFAPSA-N 482.588 4.486 0 50 JIAA Cc1cncc(-c2cn(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)c4ccccc4)cc3)nn2)c1 1875354502 YEYGZGQZJCENGH-QHCPKHFHSA-N 455.518 4.033 0 50 JIAA Cc1c(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)c(=O)n(-c2ccccc2)n1C 1102096 PDOIHTYHAIAMLK-UHFFFAOYSA-N 475.574 4.084 0 50 JIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(=O)[C@@H]5CCCC[C@@H]54)c3n2)cc1 1130374 LCJABDVBZQBDIL-APWZRJJASA-N 454.477 4.316 0 50 JIAA CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccc(Br)cc1 1182935 CXUOJHLJMWTHMJ-SFHVURJKSA-N 473.392 4.384 0 50 JIAA Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCCn3ccnc3)c3ccccc3n2)cc1 11785143 FSBSWOMQDCJADM-RUZDIDTESA-N 493.611 4.465 0 50 JIAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1 11909980 RVTCQBUXMXZTLO-JOCHJYFZSA-N 470.621 4.252 0 50 JIAA CC1(C)C[C@@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)CCO1 12148852 PJDMQROUGCQNPD-QFIPXVFZSA-N 481.612 4.074 0 50 JIAA CSCCN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 12149804 MIHJRXJPYHIGJH-HNNXBMFYSA-N 453.555 4.335 0 50 JIAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)COc1ccccc1 14993241 QXQFPGWLUOHLKN-HNNXBMFYSA-N 480.546 4.281 0 50 JIAA O=C(CS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(Br)cc1 100288988 ZAZJXYQDJXOWPC-HNNXBMFYSA-N 498.196 4.215 0 50 JIAA CN(C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1 205842505 SBIFZNWYUGRUDF-CQOQZXRMSA-N 466.695 4.383 0 50 JIAA COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 245255430 HTWWWPYOFJLLQZ-NANREPKSSA-N 488.462 4.076 0 50 JIAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1F 253430059 VKZJPXNCGHRIGN-JOCHJYFZSA-N 487.578 4.046 0 50 JIAA Cc1ccncc1CN(C)C(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 1875359005 QLWMLYJQCDVRKC-UHFFFAOYSA-N 463.481 4.482 0 50 JIAA COc1ccc(C)cc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 983498 GKRXYTHLTPRWGN-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA Cc1ccc(CN(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1162177 AFHMRUSDDAJOSU-UHFFFAOYSA-N 456.995 4.498 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 1170639 GLBXFUFGJHMTFM-UHFFFAOYSA-N 466.559 4.314 0 50 JIAA CCc1c(O)nc(SCC(=O)Nc2ccc(N(CC)CC)cc2C)n(-c2ccccc2)c1=O 1176546 UUHYJBNCZILRTN-UHFFFAOYSA-N 466.607 4.386 0 50 JIAA COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)C(C)C)cc1 2866981 UIHIIMPVNLMTML-JOCHJYFZSA-N 481.622 4.298 0 50 JIAA CCc1nnc(NC(=O)COC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)s1 2972368 WHBOZQVQVKJEGB-UHFFFAOYSA-N 491.598 4.499 0 50 JIAA CC1=Nc2ccccc2N=C(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)[C@H]1c1ccccc1 9304161 XWMJJYGEOGGWLP-UZUQRXQVSA-N 450.498 4.407 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccncc3)c3ccccc3C)CCC(=O)N2)cc1OC 11790435 LQMKBIGAORPVPY-FQLXRVMXSA-N 487.600 4.285 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCC(C)CC2)c1=O 14963143 ZZMYWZRJNIMUJL-JOCHJYFZSA-N 479.621 4.182 0 50 JIAA COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 20568940 NRIIBVMDBJLAMR-OWXSRONMSA-N 499.567 4.022 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 20782832 MRTWUVZRNMPVHK-VAVYLYDRSA-N 491.701 4.082 0 50 JIAA Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)ccc21 100629152 YYVXZQHBBBKDRV-SHHOIMCASA-N 481.574 4.262 0 50 JIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCCCCCC5)CC4)c3CO2)cc1 169758870 BGVQEFJHHNMOGM-RUZDIDTESA-N 494.636 4.245 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)N3CCOc4ccccc4C3)cc(NC(C)=O)c2n1C 299764476 HHMGYYOKVSOWOO-UHFFFAOYSA-N 470.529 4.242 0 50 JIAA O=C(NCC1(NC(=O)[C@H]2Cc3cc(F)cc(F)c3O2)CCC1)c1ccc(C2CCCCC2)o1 2325828579 LITCBGHZECKPIQ-OAQYLSRUSA-N 458.505 4.378 0 50 JIAA CC[C@@H](CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@]1(COC)C=CCC1)c1ccc(OC)cc1 2325877265 NLUFXQCRPGUJPX-YOIFUMNOSA-N 476.617 4.460 0 50 JIAA O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 654249 QKAFJKWQPLBXHZ-JOCHJYFZSA-N 461.371 4.051 0 50 JIAA CCOC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c1 715420 CGCXHWODOMRAET-UHFFFAOYSA-N 450.365 4.192 0 50 JIAA CC(=O)Nc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)c1 1232162 KRDLZLXHHOVCNN-QGZVFWFLSA-N 473.813 4.366 0 50 JIAA Cc1c(Br)c(OS(=O)(=O)c2ccccc2)c(Br)c2sc(=O)oc12 2024283 FBOFGFLCVONCJJ-UHFFFAOYSA-N 480.155 4.456 0 50 JIAA COc1cc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)ccc1OC(C)C 2100871 VKMFNYFHTGQUKV-MHWRWJLKSA-N 463.271 4.432 0 50 JIAA Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 2883729 VBUHTHOYFASGRC-UHFFFAOYSA-N 458.923 4.211 0 50 JIAA Cc1cccc(CSCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 2991667 MXSAYCDJJPSWSN-UHFFFAOYSA-N 494.988 4.483 0 50 JIAA COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8737909 UMWBOTVUSAMJQW-JOCHJYFZSA-N 466.925 4.010 0 50 JIAA O=C(c1nc(SCc2ccccc2)ncc1Cl)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 8869008 SKNWPCFLZCCISJ-INIZCTEOSA-N 494.063 4.313 0 50 JIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@H](C)Oc1ccccc1)C2 11786291 VAHIAHDHXAKAQA-IBGZPJMESA-N 475.614 4.394 0 50 JIAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1cc(OC)c(OC)cc1Cl)CC2 12052976 QVMVMNCTWNFZRT-FQEVSTJZSA-N 473.013 4.327 0 50 JIAA CC1(C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)CCCCC1 12191656 BPQQWHNOBYBKES-HHHXNRCGSA-N 494.661 4.342 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cc(C)ccc3C)cnc21 14536252 AISWKCZDCHLMAG-KRWDZBQOSA-N 450.539 4.047 0 50 JIAA C[C@H](NC(=O)c1nn(CCO)c2c1CN(Cc1cnc(-c3ccccc3)s1)CC2)c1ccccc1 14748979 RMHXWUBADHWAGX-IBGZPJMESA-N 487.629 4.048 0 50 JIAA COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC 15919362 WWHVPDATGFWUQY-UHFFFAOYSA-N 492.663 4.081 0 50 JIAA Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 101317431 JJNCOCPXCPNJIZ-KCRBMJMASA-N 493.401 4.423 0 50 JIAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 1318187002 IOSCCQKEKZRUDB-JPYJTQIMSA-N 485.506 4.028 0 50 JIAA COc1ccc(OC)c2c1cc(C(=O)NC[C@@H](CN1Cc3ccccc3C1=O)c1ccccc1)n2C 1775942458 OPLQWIMMWDORLQ-NRFANRHFSA-N 483.568 4.365 0 50 JIAA COCc1cccc(-n2cc([C@@H](C)NC(=O)[C@]3(NC(=O)OC(C)(C)C)CCC(C)(C)C3)nn2)c1 1875337831 GXOFHUREBRMBSW-NSYGIPOTSA-N 471.602 4.065 0 50 JIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=S)N1C[C@H]1CCCO1 1019445 TYFOBHHIWPLBDE-BUVFEPMLSA-N 451.979 4.444 0 50 JIAA Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 1117696 SRLWUYVUYHYECJ-UHFFFAOYSA-N 450.351 4.034 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccccc2)c1 1137086 QHWWVLBVGSSAAW-UHFFFAOYSA-N 472.588 4.260 0 50 JIAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1Br 1148736 RSJSMDGARCKYAQ-UHFFFAOYSA-N 472.335 4.171 0 50 JIAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)c1ccccc1 1157270 QCRUSPOUXSFMFX-UHFFFAOYSA-N 461.605 4.100 0 50 JIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 1160592 CCNKNNUKCCQIHW-UHFFFAOYSA-N 469.006 4.158 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(C)cc(C)c2)cc1 1170203 UBYQIZKNTDAJRU-UHFFFAOYSA-N 452.532 4.175 0 50 JIAA COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1F 2879443 DRBIOCAFQNVJJZ-DEOSSOPVSA-N 486.507 4.327 0 50 JIAA Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 6065393 AZKBNODJRDBQAO-UHFFFAOYSA-N 479.963 4.289 0 50 JIAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 6242423 WMTDJYSXCDFVBE-KZVLXBEFSA-N 469.541 4.013 0 50 JIAA O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1 9380575 MXAGLSVCARDQGM-UHFFFAOYSA-N 469.617 4.274 0 50 JIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3ccc4nsnc4c3)CC2)n(C)n1 11869291 SIIKHMHJVZFDIW-RUZDIDTESA-N 488.661 4.329 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C)Cc2ccccn2)c1 11981117 GQARTBAGNUITFQ-SANMLTNESA-N 487.600 4.414 0 50 JIAA O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCC1 12052526 BJAZZBKQGCYRJI-RPLLCQBOSA-N 493.671 4.072 0 50 JIAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C[C@@H](C)CCC=C(C)C)CC2)C1=O 12159513 WQZHHBAPGYUWOP-KDYSTLNUSA-N 473.633 4.400 0 50 JIAA CCC[C@@]1(C2CCN(Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12206755 UWIPXBMPSCMHQA-IGKIAQTJSA-N 455.643 4.367 0 50 JIAA Cc1cc(C)n(Cc2cccc(C(=O)NCc3nnc(SCc4ccncc4)n3CC(C)C)c2)n1 12243549 MWXPMZUMEASXRE-UHFFFAOYSA-N 489.649 4.413 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCCc1nc(-c3ccccc3)cs1)C2 14732324 VILGWXZLHNQMJH-QHCPKHFHSA-N 497.668 4.432 0 50 JIAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(CCc2ccccc2)CC3)cc1 14741507 CWGWBDKMVRBWDK-UHFFFAOYSA-N 463.622 4.235 0 50 JIAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)c1 14958412 ISMPPYAJLIRMNU-UHFFFAOYSA-N 496.995 4.186 0 50 JIAA CN(C)c1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cccc(Br)c3)C2)cc1 170615188 NUIGTBSHHOZIES-HXUWFJFHSA-N 458.356 4.448 0 50 JIAA COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c([C@@H](C)O)cc1OC 222361536 CZLMPEJSMDXNLE-WQBCIRTESA-N 480.443 4.459 0 50 JIAA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]2c2ccc(Cl)cc2)C1(C)C 245238475 QIRZFAXCHZGXTJ-NTLWEQJWSA-N 488.034 4.255 0 50 JIAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 245241703 NFULZXZXQGMPOX-ZMSDIMECSA-N 450.815 4.447 0 50 JIAA Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1 248091292 FSJSQUNPRVRSBW-OZXSUGGESA-N 494.661 4.288 0 50 JIAA O=C(O)[C@@]1(Cc2cn([C@H]3CC[C@@H](C(=O)NC[C@H]4C(F)(F)C45CCCC5)CC3)nn2)CC=CCC1 1875357070 ZLICPGIDYSRZOT-JWRIFHQMSA-N 476.568 4.305 0 50 JIAA Cc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccccc1-c1cccc(C(=O)O)c1 2325851723 HIXXXTJUNKAUBN-UHFFFAOYSA-N 455.514 4.167 0 50 JIAA O=C(Cn1cnc2c(Br)cc(Br)cc2c1=O)c1ccc(Cl)cc1 639863 LMZVNIMKLOXVLL-UHFFFAOYSA-N 456.521 4.458 0 50 JIAA COc1ccc(NC(=O)Nc2nnc(-c3ccccc3I)s2)cc1 1240953 JBALBPFCSAOXKO-UHFFFAOYSA-N 452.277 4.462 0 50 JIAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc3c(c2)OCO3)cc1 2485369 LDWPLYUHCYRMSJ-FTJBHMTQSA-N 477.513 4.015 0 50 JIAA Cc1c(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cnn1C 2753589 CYDNEHVCDSCXIW-UHFFFAOYSA-N 454.865 4.102 0 50 JIAA CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 2858832 SEFSNPYZQPDRTI-UHFFFAOYSA-N 465.575 4.150 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 2860860 HVOBWBGCUPHVLZ-UHFFFAOYSA-N 454.548 4.439 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(F)cc2)cc1 2877351 QYXRBBHVWGISSW-UHFFFAOYSA-N 470.522 4.261 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 3103688 MXFYDLFFAMIPPC-VWGXWWAPSA-N 485.824 4.457 0 50 JIAA O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)Nc1ccc(F)cc1 8604851 KZDOBOAJICUJEE-UHFFFAOYSA-N 475.911 4.456 0 50 JIAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1csc(-c2cccs2)n1 11782692 LMWDJDQHQREYEL-SFHVURJKSA-N 454.621 4.210 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCC(=O)c2ccc(F)cc2)C3)n1 12185027 DJIJSVGESSDUDM-UHFFFAOYSA-N 464.493 4.289 0 50 JIAA CC(C)CCNC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12246963 XXMQRTRGIMIDOM-UHFFFAOYSA-N 466.626 4.105 0 50 JIAA COc1ccc(CC(=O)NCCN2Cc3ccccc3O[C@H](c3ccccc3OC)C2)cc1OC 19885060 NMNGLCKLDYJPFN-MHZLTWQESA-N 476.573 4.007 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1/C=C/c1ccccc1 32617758 PFKFGWQZMFKZPT-FGPZRKANSA-N 456.567 4.129 0 50 JIAA COC(=O)C1=C(C(=O)OC)[C@H](C(=O)c2ccc(Cl)cc2Cl)N2c3ccc(C)cc3C=C[C@@H]12 216156208 GBCDOWRCFVNECY-GHTZIAJQSA-N 472.324 4.411 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239284702 BXNCWHIJVVODIN-QXMOZHRRSA-N 484.552 4.453 0 50 JIAA COC(=O)C[C@@H](c1ccsc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415333 AZUSGXOILWPACX-UPCLLVRISA-N 469.515 4.086 0 50 JIAA biogenic COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NCCc1cn(CC(C)C)c3ccccc13)C=C2 824616713 IVFKIFWGJQHRRZ-UHFFFAOYSA-N 489.616 4.419 0 50 JIAA biogenic COc1ccccc1N1CCN([C@H]2CCN(Cc3cccc(Cl)c3)C[C@H]2CCC(=O)O)CC1 1565514106 PBTZGZPKZJXBOD-GGAORHGYSA-N 472.029 4.226 0 50 JIAA COC(=O)c1c(C)ccnc1N1CC[C@H](C2CCN(C(=O)[C@@H]3CCCC[C@@H]3C3CC3)CC2)C1 1875337764 FJISYNHVQJJGCA-YTFSRNRJSA-N 453.627 4.458 0 50 JIAA CC[C@@H](C)c1ccc(NC(=O)Cc2noc(Cn3cnc4ccc(Br)cc4c3=O)n2)cc1 1875351705 GACUFYZIYBUMBR-CQSZACIVSA-N 496.365 4.285 0 50 JIAA COc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nc3ccccc3c2=O)cc1 731812 HVOFROJIEWXOKC-UHFFFAOYSA-N 457.515 4.001 0 50 JIAA O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1 1111330 PCSWGHFRHBXRQR-HXUWFJFHSA-N 477.904 4.435 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 1131534 WCFLHQCJQOAVBF-UHFFFAOYSA-N 482.602 4.459 0 50 JIAA CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccccc2)S1 2201774 BEINOCSYNIDIRQ-JOCHJYFZSA-N 455.561 4.386 0 50 JIAA O=C(N[C@@H](CO[P@@](=O)(O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2569587 ZBPUWGDUVAAWJY-QHCPKHFHSA-N 497.440 4.312 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2987279 GINYHZGCEWQUEC-QCHPHUCNSA-N 492.000 4.241 0 50 JIAA O=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3142380 WZIYPMFMXZCEKK-HNNXBMFYSA-N 481.188 4.451 0 50 JIAA CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1 8596456 UZTFICRWHINRAS-SFHVURJKSA-N 489.507 4.456 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C 9472442 DEBCOWBNUOJNMI-XMMPIXPASA-N 460.534 4.436 0 50 JIAA Cn1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)c2ccccc21 11786154 OVTCWMJHVMOYSG-IHLOFXLRSA-N 495.623 4.323 0 50 JIAA C[C@H](O)c1cc2c(cc1NC(=O)c1cnn3c1N[C@@H](c1ccco1)C[C@H]3C(F)(F)F)OCO2 12383675 PUIFCMSZCUVAIO-LWGAZXOISA-N 464.400 4.171 0 50 JIAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCCCC1)C2 14749252 GHSAQSNAUVGURG-HSZRJFAPSA-N 464.654 4.115 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC(Oc2cccnc2)CC1 14978034 JHYUOGPPEJVBJY-HHHXNRCGSA-N 457.574 4.477 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NC4CCCCC4)C3)c2C1=O 39490482 JBGAOVQKNLOBEM-SJORKVTESA-N 466.607 4.166 0 50 JIAA CCOc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(Cl)cc1 101730006 HKXRSAUEOHWSDJ-ABSDTBQOSA-N 462.999 4.239 0 50 JIAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@H]12 247999551 FDKNVVGJYKWZAB-OZXSUGGESA-N 457.965 4.395 0 50 JIAA COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)ncc(C(=O)OC)c1O 252508563 XOYUYYWVOPVSIV-CQSZACIVSA-N 459.539 4.275 0 50 JIAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492576 UEBUFYWOGSAVPX-DWAXHGOBSA-N 487.681 4.149 0 50 JIAA CN(C)[C@](C)(C(=O)NC[C@H]1CCCN1C(=O)c1ccc(-c2ccccn2)s1)c1ccccc1 2325829054 ZFZNMGPWUAPRTR-IBVKSMDESA-N 462.619 4.008 0 50 JIAA O=C(C[C@H]1Cn2c(nc3ccccc32)NC1=O)Nc1nc2c(Cl)cccc2n1CC(F)(F)F 2325862089 ISTGGAUHTVDQGL-NSHDSACASA-N 476.846 4.199 0 50 JIAA O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N[C@H](C(=O)O)c1ccc(Br)c(Cl)c1 2325874257 GAMAVQNZPIROIA-MXWDRBQKSA-N 456.764 4.066 0 50 JIAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2 631523 DFRUTVINDWFAOB-NRFANRHFSA-N 452.532 4.448 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2CC)sc2c1CC[C@@H](C)C2 649977 VIHDMFMNIMRASM-SNVBAGLBSA-N 455.005 4.046 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 856989 CCUQRNLDPLHKSW-UHFFFAOYSA-N 474.966 4.187 0 50 JIAA Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 1114095 PIXJRADBNOCWQY-UHFFFAOYSA-N 480.586 4.479 0 50 JIAA O=C(O)c1cccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1 1196409 PGSZBVJFFYBJLR-UHFFFAOYSA-N 486.354 4.325 0 50 JIAA Cc1cccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)c1 2978429 QTGYVSHSSJLIHY-UHFFFAOYSA-N 454.617 4.240 0 50 JIAA Cc1ccccc1C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11785569 ZNCHNVGWKFPXKM-NDEPHWFRSA-N 486.547 4.029 0 50 JIAA O=C1CC[C@](CCC(=O)N2CCC([C@@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1 11791256 AEPHPUHVRYUFHJ-WDYNHAJCSA-N 471.601 4.179 0 50 JIAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cnn1C 13124035 SWDKUWSIIFLYAM-CABCVRRESA-N 452.868 4.169 0 50 JIAA CC(C)(C)OC(=O)NCCCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 14632644 IMAPLGVUJDLQCK-UHFFFAOYSA-N 454.523 4.237 0 50 JIAA in-vitro C[C@H](Cc1ccc2c(c1)OCO2)CN1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccccc2)C1 14749002 OKGIDNOVGUUWFS-OAQYLSRUSA-N 486.616 4.133 0 50 JIAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1ccc(C(C)C)cc1)CC2 14879219 IHEWZDTTYGYQQD-IBGZPJMESA-N 463.578 4.123 0 50 JIAA CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC(C(=O)OCC)CC1 14889647 MIPOFWPGKHZTCU-UHFFFAOYSA-N 470.957 4.026 0 50 JIAA CCc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 16162484 QVBPDGRSIVWXLS-UHFFFAOYSA-N 454.548 4.100 0 50 JIAA CCOC(CCn1c(SCC(=O)NCc2ccccc2Cl)nc2ccccc2c1=O)OCC 16266382 ZUSSYUQYMFNGIP-UHFFFAOYSA-N 490.025 4.248 0 50 JIAA COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2ccccc2)ccc1OCC(F)(F)F 20614207 DVNQOOWPZPWOFI-UHFFFAOYSA-N 469.485 4.074 0 50 JIAA COC(=O)C[C@H](NCc1cc2ccc(SC)cc2nc1OCc1ccccc1Cl)C(=O)OC 20907504 KOROEFRXIFYJEL-NRFANRHFSA-N 488.993 4.383 0 50 JIAA COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 101016384 ZBJYRCMMFYEABF-XTEPFMGCSA-N 455.558 4.284 0 50 JIAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 137643767 JBORHJLCHNCQBK-YTFSRNRJSA-N 464.905 4.495 0 50 JIAA Cc1ccc([C@@H]2OCCC[C@H]2CNC(=O)c2cccc(-c3c[nH]c4nc(=O)n(C)c-4c3)c2)cc1 170593958 XCDMPWOYKNAJKT-URXFXBBRSA-N 456.546 4.086 0 50 JIAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)C[C@H]2CCCO2)cc1 239296753 DEYPIWBDRZQCCL-FGZHOGPDSA-N 478.614 4.334 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccc5ccccc5c3)C(=O)[C@H]42)c(OC)c1 248179554 CNWBHVZCBOHMBJ-CEYQXIBZSA-N 468.509 4.032 0 50 JIAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1 409413616 OJGAXOHRFDGXJB-QFIPXVFZSA-N 472.932 4.422 0 50 JIAA biogenic CC(C)c1ccc(OC2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1 1875253516 MKNXQQGTCMHZMH-UHFFFAOYSA-N 484.662 4.422 0 50 JIAA C[C@H](CNC(=O)c1ccccc1Cn1cc(-c2cccc(Cl)c2)nn1)C(=O)OC(C)(C)C 1875337273 VLJKAMHQYUPXEX-MRXNPFEDSA-N 454.958 4.354 0 50 JIAA Cc1cc(=NCCCN2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc2[nH]1 2325853362 MYSAFQXNOYHIJB-UHFFFAOYSA-N 453.428 4.347 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 647843 FXSYUCWNWHYXLL-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1OCc1ccc(Cl)cc1 678729 QWSLHUOXMNDKRT-UHFFFAOYSA-N 450.878 4.406 0 50 JIAA COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)c(OC)c2)N3)cc1 866013 ASOITJRWCUIJLV-LAUBAEHRSA-N 490.482 4.499 0 50 JIAA CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(OC)cc2)cc1 1158638 KOVAVYVIOYUVHT-UHFFFAOYSA-N 464.547 4.450 0 50 JIAA COc1ccc(CCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2984208 JSKXKNOYFGZTCG-UHFFFAOYSA-N 466.603 4.175 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(SC)cc1 6244897 GXEZZNXFNZLDDW-UHFFFAOYSA-N 457.577 4.036 0 50 JIAA COCc1c(C(=O)N2CCN(c3ccccc3C)CC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 11963557 YTRAQOQERXCGOD-UHFFFAOYSA-N 494.035 4.470 0 50 JIAA CC[C@H](N1C(=O)N[C@@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418723 FCNWCWMJZWPSSC-NGEMKUKZSA-N 493.526 4.230 0 50 JIAA O=C(NCCN1CCC(c2ccccc2)CC1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 12456775 CYYMUCSXPAYXCY-UHFFFAOYSA-N 482.588 4.409 0 50 JIAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 12845709 ULZZVCGHDNJSKX-SWLSCSKDSA-N 479.484 4.428 0 50 JIAA O=C([C@@H]1CC=CCC1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14537297 CQMOVJVKSYOLBG-OAQYLSRUSA-N 463.597 4.381 0 50 JIAA COc1ccc(CN2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)cc1 14744972 QDAIDQTUKCUSBU-UHFFFAOYSA-N 481.600 4.018 0 50 JIAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1C 14962760 ZYLHFNHBLGLWBY-QHCPKHFHSA-N 478.589 4.142 0 50 JIAA CC(=O)N1CCN(c2nc3cc(C)ccc3cc2CN(C(=O)c2ccc(C)s2)C2CC2)CC1 15001339 XAMHHGWDFSULPB-UHFFFAOYSA-N 462.619 4.386 0 50 JIAA Cc1nc(CN2CCN(C(=O)CCN3Cc4ccccc4O[C@@H](c4ccccc4F)C3)CC2)cs1 19742475 LBZGXPDISPXNRP-AREMUKBSSA-N 494.636 4.261 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C)n1 20453559 DSDMPSQRHUPODE-DHZHZOJOSA-N 494.599 4.118 0 50 JIAA CC[C@@H](C)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cnn(C)c2)cc1 20602177 YJAFCTQROJIFFC-LJQANCHMSA-N 471.623 4.384 0 50 JIAA CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC 27645386 FIXJQRIEAIDXEN-MYCMZRBBSA-N 453.645 4.400 0 50 JIAA in-vitro CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)CCc1cccc(C(F)(F)F)c1 64859150 QLKKMIWGFNMQJQ-QUXASRNUSA-N 483.571 4.166 0 50 JIAA in-vitro O=C([C@@H]1C[C@H]1c1ccc(Cl)cc1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 1775976701 OTSLROLROAGNQV-HYVNUMGLSA-N 472.788 4.015 0 50 JIAA O=C1CN(Cc2nc(-c3cccc(Cl)c3)no2)CCN1Cc1ccc(C(F)(F)F)cc1 1875303038 SBXLJNBKAPVDMJ-UHFFFAOYSA-N 450.848 4.253 0 50 JIAA C[C@@H](C(=O)N1CCCCCC1)N1CCN(C(=O)C(C)(C)c2ccc(Cl)c(Cl)c2)CC1 2325825427 PRTVEMKHFOCWNS-KRWDZBQOSA-N 454.442 4.206 0 50 JIAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3N2)cc1OC 867125 HBWUGFIMWDRMMN-DOMZBBRYSA-N 458.868 4.450 0 50 JIAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1I 1926451 MYXOEMAHZKIQJE-UHFFFAOYSA-N 456.283 4.474 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)/C=C/c1ccc(Cl)cc1)C2 11995603 VRIBCENKHREUKY-RUDMXATFSA-N 489.959 4.300 0 50 JIAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 12152164 ZWBCIDCOJAELDP-BWKNWUBXSA-N 485.506 4.403 0 50 JIAA CCN1CCCC[C@H]1C(=O)N1CCc2c(cc(-c3ccc(F)c(C)c3)c(=O)n2Cc2cccnc2)C1 14530701 RTAIZEYKITUZOR-MHZLTWQESA-N 488.607 4.165 0 50 JIAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2C)CC1 14957788 KRJYWILRYYBSRC-VWLOTQADSA-N 452.574 4.365 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)c2cccnc2)c1 14989304 ZUPXCUXYYYEJGA-XMMPIXPASA-N 478.618 4.091 0 50 JIAA COc1cccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 15227895 IZGLRDKWIMYTOL-UHFFFAOYSA-N 484.643 4.416 0 50 JIAA CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3cc4ccccc4s3)nc2N2CCOCC2)C1 20599562 SDEJDKFVHGDPRP-IBGZPJMESA-N 479.602 4.215 0 50 JIAA Cc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1 39254027 ABHCUUOXSGMMOD-UHFFFAOYSA-N 456.889 4.256 0 50 JIAA Cc1ccccc1-c1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)cc1 55053208 GTSAZWPOECVPQK-RSXGOPAZSA-N 458.610 4.303 0 50 JIAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1cccnc1 55310556 DECIXFACKJXQBR-REWPJTCUSA-N 488.975 4.429 0 50 JIAA CCOC(=O)[C@@H]1CCCN(Cc2ccc3c(NC(=O)C4CCCCC4)c(C(=O)OC)sc3n2)C1 55576413 BXLQEJQYOGWDHS-QGZVFWFLSA-N 487.622 4.377 0 50 JIAA C[C@@H](CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169758595 JJEYODWHSYSJMZ-UQBPGWFLSA-N 490.579 4.066 0 50 JIAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(F)c(Br)c5)no4)c3CO2)cc1 169769970 QBNOUPUPGITWGJ-QGZVFWFLSA-N 472.274 4.177 0 50 JIAA COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 225776849 VJJOROKROUTNLW-VDERGJSUSA-N 470.330 4.325 0 50 JIAA Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(-c4nc5c(F)cccc5[nH]4)cc3)C2=O)cc1 730763664 XNEUQVDFAFUFRR-SANMLTNESA-N 471.492 4.083 0 50 JIAA Cc1ccc(S(=O)(=O)c2ccc(-n3nc(C)cc3N/C=C3/C(=O)NC(=O)c4ccccc43)cc2)cc1 783679063 HDPQSVQGNXMTRR-LFVJCYFKSA-N 498.564 4.045 0 50 JIAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(c2nc3ccc(Cl)cc3s2)CCCN1 1875241116 OEMZIUZNTNQZTI-SFHVURJKSA-N 471.026 4.346 0 50 JIAA COc1ccc(-n2c3c(cc(C(=O)NC4CC(C)(C)NC(C)(C)C4)c2=O)C(=O)CC(C)(C)C3)cc1 809730 UCLWEKPUGQUFAV-UHFFFAOYSA-N 479.621 4.040 0 50 JIAA Cc1cccc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3Cl)nc12 1068347 PGYSKESDYBFHHR-UHFFFAOYSA-N 465.962 4.441 0 50 JIAA CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4cccc(SC)c4)CC3)ccc21 8609380 RTNUIBZRNLJXJC-UHFFFAOYSA-N 472.636 4.312 0 50 JIAA aggregator CC[C@@]1(C2CCN(Cc3cc(C)ccc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11978854 AGWXCGRKVVCHAO-MHZLTWQESA-N 463.578 4.145 0 50 JIAA O=C1C[C@@H](C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c2ccccc21 11996193 IAIQWDMGZMDMTJ-HHHXNRCGSA-N 497.595 4.216 0 50 JIAA COc1ccc(OC)c(CC(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1 12156347 PSOPRBBGDLUHLR-LJQANCHMSA-N 469.534 4.436 0 50 JIAA Cc1ccn(CC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)n1 12217497 OIAQPZWDJNDNHL-DEOSSOPVSA-N 451.542 4.160 0 50 JIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccccc2F)cc1 12468327 KPBNYCDCEPOBJR-DEOSSOPVSA-N 491.588 4.404 0 50 JIAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)CCc2ccco2)CC1 12573314 LZSODMAIGCKLTO-HSZRJFAPSA-N 460.615 4.413 0 50 JIAA Cc1ccc(CNc2cc(C(=O)N(C)[C@H](C)c3ccncc3)cc(S(=O)(=O)N(C)C)c2)cc1 14530730 UEHFQVALHCBOCE-LJQANCHMSA-N 466.607 4.086 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccc(OC(F)(F)F)cc1)CC2 14535268 XCKWEZQZDJMKJS-IBGZPJMESA-N 472.511 4.238 0 50 JIAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14955710 CHUPVTWSFASIIO-QHCPKHFHSA-N 489.597 4.199 0 50 JIAA Cn1nc(C(=O)N2CCC[C@@H]3CN(Cc4cc5ccccc5s4)CC[C@@H]32)c2ccccc2c1=O 14999183 YOUBLOVLWXZTLA-XXBNENTESA-N 472.614 4.275 0 50 JIAA CCN(CC)S(=O)(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 15905928 WIURICQQHJAKHR-CVQXOBEKSA-N 486.593 4.114 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 22185039 XGVPJXZPOQFEGO-UHFFFAOYSA-N 472.950 4.351 0 50 JIAA O=C(COc1ccccc1)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 25559978 UNXIUJXXIZVCSO-OAHLLOKOSA-N 457.162 4.005 0 50 JIAA CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239090923 HLDUULFYYIYIHB-MRIDXKINSA-N 470.525 4.063 0 50 JIAA CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239309564 HSBGDQRPMLKVIF-DFOHXWNWSA-N 490.383 4.187 0 50 JIAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)C(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O 299772273 URDWPMMABHOFAO-GOSISDBHSA-N 487.604 4.469 0 50 JIAA CCOc1ccc(-c2nnc(-c3cccc(S(=O)(=O)N4CCCC[C@@H]4C)c3)o2)cc1OC 1325765514 WQZVKWITFHHVJQ-INIZCTEOSA-N 457.552 4.374 0 50 JIAA CN(C)CCSc1nc(Cc2nc(Cc3ccncc3)nn2-c2cc(F)cc(F)c2)cs1 1875348963 ILXZNFDARXSWHU-UHFFFAOYSA-N 472.590 4.232 0 50 JIAA CC(/C=C1\SC(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O)=C\c1ccccc1 1016357 KREPORMCQUTSGB-CMMGMQPASA-N 488.569 4.106 0 50 JIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 1092976 RCHMYEOQCSIPCQ-NSIFAMOJSA-N 465.505 4.038 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CC[C@@H](CC)C2 2801758 MAHHBTMGNWAFNM-LLVKDONJSA-N 469.032 4.262 0 50 JIAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1OC)C(Cl)(Cl)Cl 3051975 OZLTWNSQUVJODV-INIZCTEOSA-N 462.786 4.117 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3cc(F)cc(F)c3)CCC(=O)N2)c2ccccc12 11789174 GKJOXIZKRVKWGA-AREMUKBSSA-N 452.501 4.415 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CN2C[C@H](c4ccccc4)CC2=O)C3)c1 14982554 FCYPJNYTXDRKKS-HSZRJFAPSA-N 486.568 4.108 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)C1 14998066 UXLXBDYOJYCTLI-YZNIXAGQSA-N 489.660 4.432 0 50 JIAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16050627 JPHLCEJFOBSQFY-UHFFFAOYSA-N 492.988 4.097 0 50 JIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)c(C)c1 20344486 WULNRCCQLXHLAO-OALUTQOASA-N 450.626 4.364 0 50 JIAA Cc1cc(Cn2nnc(NC(=O)NCc3ccc(Oc4ccccc4F)c(F)c3)c2C)on1 1875330871 GMYNTJWPBHEBHD-UHFFFAOYSA-N 454.437 4.323 0 50 JIAA CN(CC(=O)N1CC(=O)Nc2ccccc21)[C@H](c1ccccc1)c1ccccc1Br 1875334146 APYIPKPBOMVGRH-XMMPIXPASA-N 464.363 4.456 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)cc1 674306 UYMVUQNEZXHRLU-UHFFFAOYSA-N 460.939 4.475 0 50 JIAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1 784231 YSRDBCDFEPINID-UHFFFAOYSA-N 484.599 4.322 0 50 JIAA O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)N1CCOCC1 952917 FNYGZTSRZVHCGL-UHFFFAOYSA-N 463.584 4.065 0 50 JIAA COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 2865322 KQYOAOOJKGBTEA-UHFFFAOYSA-N 470.616 4.198 0 50 JIAA COc1ccc(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)c(OC)c1 8648270 IPESRDPCLWOYLI-UHFFFAOYSA-N 459.546 4.471 0 50 JIAA COc1cc([C@@H]2N[C@@H](C(=O)O)CS2)cc(Br)c1OCc1ccccc1Cl 8846328 OGGFPBVDAWYNRE-RHSMWYFYSA-N 458.761 4.478 0 50 JIAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)/C=C/c2ccc(Cl)cc2)C3)o1 11785518 BUOWLXJNUDOKSN-BJMVGYQFSA-N 479.964 4.311 0 50 JIAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1 11816204 DPNHSFIUFTVHBI-FQEVSTJZSA-N 489.597 4.360 0 50 JIAA COc1cccc(C[C@H](C2CCN(C(=O)c3cn4ccsc4n3)CC2)N(C)C(=O)c2ccco2)c1 11910730 QZNGQPGDHBJYTQ-JOCHJYFZSA-N 492.601 4.233 0 50 JIAA CCOc1cccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1 12052255 OEFOWSXFJPLUGP-UHFFFAOYSA-N 473.617 4.359 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC(C)C)cnc2n1C[C@H]1CCCO1 14540552 SSBYFECMBBUKJA-LJQANCHMSA-N 450.539 4.322 0 50 JIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21 14978606 SXSSWSZKKZVFBP-BWKNWUBXSA-N 476.646 4.175 0 50 JIAA COC(=O)c1sc2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)ccc2c1NC(=O)c1ccco1 14991379 GDCCNLQENCLDFP-UHFFFAOYSA-N 493.589 4.443 0 50 JIAA Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22298693 DBUYFWCAGWFADY-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)C1 55182739 QSJJIBVJKAPJBA-QFIPXVFZSA-N 493.677 4.166 0 50 JIAA O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2 225746299 NUZUQBQXNZGNAY-CPLUKWAASA-N 467.591 4.027 0 50 JIAA O=S(=O)(NC[C@H](c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 238923849 PMRNRSOOGPBHTP-XMMPIXPASA-N 456.011 4.182 0 50 JIAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 252517773 QVQZBZKNTZZNHW-ORQYLMBXSA-N 490.774 4.386 0 50 JIAA Cc1ccccc1C1CC(N(C(=O)c2cc(S(N)(=O)=O)c(Br)s2)C2CC2)C1 1857530176 VMEIFYSVWXUPNU-UHFFFAOYSA-N 469.426 4.017 0 50 JIAA Cc1ccc2c(C)c(CCC(=O)OCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=O)oc2c1 1875256183 PVJDDGGDCYJRIJ-JOCHJYFZSA-N 491.540 4.021 0 50 JIAA O=C(COc1ccc(F)cc1)N1CCN(Cc2coc(-c3cccc(C(F)(F)F)c3)n2)CC1 1875256324 PHRGHQKFYGNHLV-UHFFFAOYSA-N 463.431 4.223 0 50 JIAA O=C1[C@H](n2nnnc2N2CCC[C@@H](CCCc3ccccc3)C2)CCN1Cc1ccc(F)cc1 2325842007 LTBBXSSDYGTPQM-ZJSXRUAMSA-N 462.573 4.025 0 50 JIAA O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)N[C@@H](c1ccccc1)c1nc[nH]n1 2325854028 LKWYCSJXSKLQFN-QHCPKHFHSA-N 450.506 4.023 0 50 JIAA CCCc1c(C(=O)OCC(=O)C2(NC(=O)OCc3ccccc3)CC2)nnn1-c1cccc(Cl)c1 2325870564 DTLYSOBTAAJZHI-UHFFFAOYSA-N 496.951 4.058 0 50 JIAA COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)CCc1ccc(C(F)(F)F)cc1)CC2 2325877682 XIYQMGOYOIGTKO-SFHVURJKSA-N 451.441 4.256 0 50 JIAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCCCCC1 710810 LQVQMVQLKOUVBR-UHFFFAOYSA-N 451.386 4.047 0 50 JIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 1126023 LULKXSSPHKDBMN-UHFFFAOYSA-N 476.913 4.037 0 50 JIAA CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 1139526 JWATVEDRLHVCDZ-UHFFFAOYSA-N 451.548 4.096 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 1150120 BXCFCXHVGYUFCG-QHCPKHFHSA-N 468.600 4.180 0 50 JIAA COC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1[C@H](C(=O)OC)CC2 1747469 PXNNQMRHOKOECV-CYBMUJFWSA-N 451.928 4.025 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C1 2879198 MPQMBKDWMUUEJQ-OAHLLOKOSA-N 456.486 4.062 0 50 JIAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 2880799 VKERVZVMPJKNJQ-UHFFFAOYSA-N 459.911 4.329 0 50 JIAA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)c1ccc(Br)cc1 9261268 OCYICZTUKDKZLS-UHFFFAOYSA-N 489.395 4.225 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O 11787128 WBKFWYUPOQVZSB-UYAOXDASSA-N 488.613 4.375 0 50 JIAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cccnc4C)c(C)o3)cc2)o1 11788857 WHIWBVGBBMUPHN-UHFFFAOYSA-N 460.490 4.275 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCC3)c2=O)CC1 12457164 WYXIPJLNPWHVJH-UHFFFAOYSA-N 497.039 4.170 0 50 JIAA O=C(c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1)N1CCN(C(=O)c2cccs2)CC1 13644757 NRDZYNUAFSQOKH-UHFFFAOYSA-N 486.384 4.363 0 50 JIAA COc1cccc(CN2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c1 14542724 ROTCYZUMJZEHIM-UHFFFAOYSA-N 481.600 4.018 0 50 JIAA Cc1c(C(=O)N2CCC(N3CCC[C@H](O)C3)CC2)sc2ncnc(NCCC3=CCCCC3)c12 15002760 KJFWAENYQZHRMD-NRFANRHFSA-N 483.682 4.363 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(Cl)cc2)cc1OC 16227537 VQBVAFCQKUIVLT-UHFFFAOYSA-N 496.919 4.469 0 50 JIAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169293478 IYXYYOXLKGNVGP-RWQQGDIJSA-N 457.548 4.316 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 247893139 BWDULSKNBNEGLX-XPGKHFPBSA-N 486.568 4.230 0 50 JIAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 299774360 GTVRVVLWDIEBEI-FYBSXPHGSA-N 497.595 4.349 0 50 JIAA O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 409414233 JBIMJYKCETZCAA-BJKOFHAPSA-N 483.572 4.086 0 50 JIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](CCC(N)=O)C3)c12 1875318131 NFWNHSSGAHNIBV-AWEZNQCLSA-N 460.456 4.335 0 50 JIAA COC(=O)[C@@H]1CN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)Cc2ccc(OC)cc21 1875343692 RGZDJGGRUMAIBJ-JOCHJYFZSA-N 459.546 4.198 0 50 JIAA Cc1c(Br)sc(C(=O)NC[C@H](NC(=O)[C@@H]2CCOC(=O)CC2)c2ccccc2)c1C 2325876000 IBAYAXMQSUCTLD-IRXDYDNUSA-N 493.423 4.058 0 50 JIAA CCOc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OCC 784722 YZBXUIZFPAJULB-XMMPIXPASA-N 486.568 4.050 0 50 JIAA Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)c(C)c2cc1C 1111791 LJOBMOVTILAWGB-IAGOWNOFSA-N 456.564 4.408 0 50 JIAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 1201017 NFJDRILMZZYTLB-UHFFFAOYSA-N 459.527 4.287 0 50 JIAA CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)n2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732825 SWKZMCYZWCBRLD-GOSISDBHSA-N 480.512 4.500 0 50 JIAA COC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc3c2=O)cc1 3185652 OZSGDYYCRYMOHT-AWEZNQCLSA-N 497.500 4.499 0 50 JIAA COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 8826630 RTSHYVNGDONSKT-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA C[C@@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 9404432 FEIURJYBQSMYIC-LJQANCHMSA-N 480.611 4.077 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSC3CCCCC3)cc2)cc1 16188670 IMUZZMDRQFGIFW-UHFFFAOYSA-N 462.637 4.316 0 50 JIAA CCc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 16426749 HYINOYUKDHZAOM-UHFFFAOYSA-N 495.620 4.241 0 50 JIAA CCc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1cccs1 20572487 LIXOUNPRKXWDHL-HSZRJFAPSA-N 475.658 4.144 0 50 JIAA COC(=O)c1ccc(CN(C)Cc2nnc(SCc3cccnc3)n2-c2cccc(OC)c2)cc1 55308226 SVRYJOGJHLZRKD-UHFFFAOYSA-N 489.601 4.382 0 50 JIAA CC[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)C(=O)c1ccccc1 239339211 LVVBGBNWVMAVBE-LJNUKXPWSA-N 455.510 4.062 0 50 JIAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@@H]42)cc1 252430805 LCRTZITZJGNXKP-MSGBQLMNSA-N 485.323 4.093 0 50 JIAA Cc1c(C)[n+]([O-])c([C@@H](c2ccc(Cl)cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588673 WYJHMWAVAVDFFI-FQEVSTJZSA-N 468.937 4.024 0 50 JIAA CCOc1nc(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)nc(-c2ccccc2)n1 720796 USPCMBOZDNLLDD-UHFFFAOYSA-N 479.390 4.136 0 50 JIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)s1 865017 DUUDDLMRWLSZAW-UHFFFAOYSA-N 468.560 4.315 0 50 JIAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(I)cc3C)o2)cc1 1156723 RNCBPMZSSOOHRB-UHFFFAOYSA-N 495.342 4.313 0 50 JIAA Cc1nc(N2CCC(C(=O)N3CCNC(=O)[C@H]3c3cccc(F)c3)CC2)nc2ccc(C(C)C)cc12 11880145 TWXKJIDSGNAURR-RUZDIDTESA-N 489.595 4.117 0 50 JIAA Cn1nc(C(=O)NCc2ccncc2)c2c1CC[C@H](NCC1(c3ccccc3)CCCCC1)C2 14748324 YVDYOBSSRJYDHR-QHCPKHFHSA-N 457.622 4.094 0 50 JIAA CC(C)CC[C@@]1(C2CCN(C(=O)c3cccc(-c4ccco4)c3)CC2)NC(=O)N(CCN(C)C)C1=O 14888938 HLTHZASUIFPKOA-NDEPHWFRSA-N 494.636 4.087 0 50 JIAA Cc1cccn2cc(CN3CCN(C(=O)c4cccc(-c5cccc(F)c5)c4)CCC3=O)nc12 15006852 RUJHGUKPOGDYQD-UHFFFAOYSA-N 456.521 4.324 0 50 JIAA O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20266214 KEPHIBFNQCBGJC-UHFFFAOYSA-N 489.641 4.019 0 50 JIAA Cc1nn(C)cc1CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)CC1 20617697 IISPEYWBQZUWDQ-UHFFFAOYSA-N 488.539 4.106 0 50 JIAA C[Si](C)(C)CCOC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 198094600 VBRWRWUUAJJWNR-NRFANRHFSA-N 470.598 4.043 0 50 JIAA COc1cc(C)c(Br)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225541163 FAUWWAQCDFDWIZ-UHFFFAOYSA-N 473.820 4.239 0 50 JIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239164849 NAIOJYNICHXIDU-LEZSPFLNSA-N 464.315 4.226 0 50 JIAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 248329689 DSURUBCWJNTTIP-GSRZOBFVSA-N 470.356 4.041 0 50 JIAA CC(C)n1cc([C@@H]2N(C(=O)c3cn4c5c(c(F)c(F)cc5c3=O)OC[C@@H]4C)CC23CCOCC3)cn1 1875391954 GHVFIRFBNKUBFV-OWJWWREXSA-N 498.530 4.004 0 50 JIAA O=C(N[C@@H]1CCCN(c2nnnn2Cc2ccc(Oc3cccc(F)c3)cc2)C1)c1ccccc1 2325852339 AJIAEOBVIRPHIV-JOCHJYFZSA-N 472.524 4.052 0 50 JIAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccccc1I 1208892 CPTJPLKFKWHBGW-UHFFFAOYSA-N 494.244 4.260 0 50 JIAA COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c(OC)cc1Cl 1424302 RLWPYFQYLCRVOV-UHFFFAOYSA-N 487.803 4.430 0 50 JIAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 2873743 HMHQLGJFQRRNSC-UHFFFAOYSA-N 452.554 4.149 0 50 JIAA O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3cccs3)nn12 4434918 KSAFYYKCQIHORP-LDADJPATSA-N 459.581 4.341 0 50 JIAA CCOc1ccc(CCNC(=O)C2CCN(C(=O)N3C[C@@H](CC)Oc4ccccc43)CC2)cc1 8588528 LYGQHXHBVUJBRI-JOCHJYFZSA-N 465.594 4.254 0 50 JIAA COc1cc(/C=C/CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)ccc1O 11840863 ADXYRCREASFVIY-ZRFNAWPJSA-N 488.632 4.243 0 50 JIAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N[C@@H](C)Cn4nc(C)cc4C)cc3)c2)c(C)c1 11880500 QIMXWCYQXYJCFB-FQEVSTJZSA-N 470.577 4.373 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3n[nH]c4c3CCCC4)CCC(=O)N2)c2ccccc12 11880845 LXRYHWVSUSDSDM-MUUNZHRXSA-N 474.605 4.080 0 50 JIAA COC1CCN(C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@@H]4CCCO4)n(C)c23)CC1 11911812 DIYMRBBCORYCIO-QFIPXVFZSA-N 468.598 4.195 0 50 JIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCCc1ccc(F)cc1)CC3 11912654 OQRZWCIBWGXXKO-NRFANRHFSA-N 462.594 4.315 0 50 JIAA O=C(c1ccc(-c2ccccc2)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 11969634 NXVDSAIAFFWECJ-AREMUKBSSA-N 480.612 4.340 0 50 JIAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c(C)o1 12098750 XCITXGZQGVTELX-MRXNPFEDSA-N 491.997 4.457 0 50 JIAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)cc1 13648487 JUXVXGKFMYXHOU-ZMSDIMECSA-N 492.500 4.260 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(C[C@H](C)c1ccccc1)CC2 14543237 OPKHUCPZPAOJJR-QFIPXVFZSA-N 479.621 4.134 0 50 JIAA O=C(NCc1cccs1)[C@@H]1C[C@H](n2cnnn2)CN1Cc1cccc(Oc2ccc(Cl)cc2)c1 14964007 KFTOQWOICAGNFM-CVDCTZTESA-N 495.008 4.312 0 50 JIAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101733741 HGUQHLLWEUHFAO-AVYPCKFXSA-N 453.391 4.494 0 50 JIAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccs3)C2)cc1 170618260 LZWZNVDDDCEMJG-LJQANCHMSA-N 496.035 4.313 0 50 JIAA O=C(Nc1ccc(Br)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239274994 BBAWDZWRKFGTFX-QPOHIBMRSA-N 499.792 4.459 0 50 JIAA C[C@@H]1N=N[C@]23[C@H]4C=C[C@@H](C4)[C@]12[C@H]1C[C@H]3[C@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 257355364 AJSXDPQINMWBJU-KVQCIFCCSA-N 494.638 4.107 0 50 JIAA Cc1c(C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)sc2nc(-c3ccco3)nc(O)c12 1875254524 ACMGHUHITZHWHO-UHFFFAOYSA-N 488.529 4.443 0 50 JIAA CCc1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 857980 YYDYGPZGYNKWAH-UHFFFAOYSA-N 468.575 4.409 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc(C)cc2)cc1 1189096 BBXIZAXQINVAOJ-UHFFFAOYSA-N 466.559 4.430 0 50 JIAA Cc1cccc(N2C(=O)C[C@H](N(Cc3c(C)nn(C)c3C)C(=S)Nc3cc(C)ccc3C)C2=O)c1 2758204 HFPBIXUYKKLEKZ-DEOSSOPVSA-N 489.645 4.493 0 50 JIAA CCCc1cc2c(=O)n(NC(=O)[C@H](C)n3nc(C(F)(F)F)c(Cl)c3C)c(C)nc2s1 2780332 OGFKZHMHBUIDTQ-VIFPVBQESA-N 461.897 4.227 0 50 JIAA O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(F)cc2)C1=O)N1CCN(c2ccccc2)CC1 8757012 XVMBBZIZWKDHKC-HAVVHWLPSA-N 490.560 4.002 0 50 JIAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 11784576 VHLWJSRIYVZPKR-QFIPXVFZSA-N 480.609 4.335 0 50 JIAA Cc1cnc(-n2ncc(C(=O)NCC[C@@H]3CCCN3C)c2C(C)C)nc1-c1ccc(F)cc1 11788361 NSMAIYLIIXPYCM-FQEVSTJZSA-N 450.562 4.114 0 50 JIAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)c2ccccc12 11869064 SXKAYVAOUWYUSP-NRFANRHFSA-N 483.616 4.308 0 50 JIAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccccc3F)nc3ccccc23)CC1 12029930 CEOZOBNIEBPURE-UHFFFAOYSA-N 471.536 4.034 0 50 JIAA COc1ccc(OC)c(CNC(=O)CC[C@@]2(Cc3ccc(OC)c4ccccc34)CCC(=O)N2)c1 12042111 FJYNCQHNOPNWSZ-NDEPHWFRSA-N 476.573 4.154 0 50 JIAA COC(=O)c1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)cc1 12055065 UPHTUJGZOKEGCE-NDEPHWFRSA-N 474.649 4.470 0 50 JIAA CC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3cccs3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12218699 VBHBRUGCVKJBSB-ZPLOFBHDSA-N 480.634 4.322 0 50 JIAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1F)CCN(C(=O)CCOc1ccccc1)C2 12247708 GNYYQNWBFYKNCI-VAWYXSNFSA-N 473.548 4.213 0 50 JIAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(F)cc1Cl)c(=O)n2-c1ccccc1 12417757 LKKBPJOWDINVHO-UHFFFAOYSA-N 479.895 4.052 0 50 JIAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(Cc1ccccc1-c1ccco1)CC2 14533768 KBGHPQNOJPQOPV-UHFFFAOYSA-N 473.602 4.498 0 50 JIAA COc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)c(OC)c1OC 14970646 FKRNANDFBPIAPC-QGZVFWFLSA-N 471.627 4.295 0 50 JIAA CCN1CCN(C[C@@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)CC1 245242267 TWVJVHCTCLPIGE-UFHPHHKVSA-N 464.698 4.380 0 50 JIAA CCOc1ccc([C@@]2(C)NC(=O)N(CN3CCC[C@H]3c3nc4ccccc4s3)C2=O)cc1 252444114 SZVAYMQOYPGVFA-YADARESESA-N 450.564 4.257 0 50 JIAA COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OCC(N)=O 253412905 SKSGQPMBSFVMGZ-IBGZPJMESA-N 485.492 4.082 0 50 JIAA biogenic CN(CCCN1CCCCC1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 299771777 XPKDIOSUWFETBU-PMERELPUSA-N 487.644 4.237 0 50 JIAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 745883465 FRIOSRXOHNKGMY-UHFFFAOYSA-N 459.302 4.169 0 50 JIAA CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)C2(c3cccc(OC(F)(F)F)c3)CCC2)c1 1875308878 FBNAHIVSCRSSJJ-UHFFFAOYSA-N 460.449 4.035 0 50 JIAA Ic1ccc2ncnc(N[C@H]3CC4(CCNCC4)Oc4ccccc43)c2c1 1875341667 BLUTZMBHWUBZPY-SFHVURJKSA-N 472.330 4.292 0 50 JIAA CS(=O)(=O)c1cc(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)co1 2325825121 FILJYPPEOOUESB-HXUWFJFHSA-N 466.342 4.444 0 50 JIAA COc1ccc(CCN(C)S(=O)(=O)c2cnc(-c3ccc(Br)cc3)s2)cc1OC 2325879412 UNBIQECSKCMZGB-UHFFFAOYSA-N 497.436 4.453 0 50 JIAA CCOC(=O)c1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1130490 PBZGZJNINPMVID-UHFFFAOYSA-N 464.426 4.466 0 50 JIAA biogenic CC(=O)c1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1138502 VBCKGYSIANSPLF-UHFFFAOYSA-N 470.978 4.415 0 50 JIAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 1141411 JHPSHCPNEREFNP-IBGZPJMESA-N 479.602 4.145 0 50 JIAA CC[C@@]1(C)Cc2c(sc3nnn(CC(=O)N(c4ccccc4)c4ccccc4)c(=O)c23)CO1 2861993 DQOOBMQKGGNDQC-VWLOTQADSA-N 460.559 4.459 0 50 JIAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F 2867020 VLMVYCNUGSKKDD-ZDUSSCGKSA-N 491.976 4.321 0 50 JIAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(F)c1 8869827 BVJJQRNZNVMAHI-UHFFFAOYSA-N 469.553 4.324 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H]2CCc3ccccc32)c2c(c1)ncn2CCc1ccccc1 11784929 PMFAHQNVICZFLP-XMMPIXPASA-N 468.557 4.281 0 50 JIAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCCCOc3cccnc3)CC2)cc1 11912485 QMEJRWJUQNNJCC-UHFFFAOYSA-N 462.569 4.178 0 50 JIAA C[C@@]1(O)N(CCCCCCN2C(=O)OC3(CCCCC3)[C@@]2(C)O)C(=O)OC12CCCCC2 12402063 CJNRTKUITDJABS-SZPZYZBQSA-N 452.592 4.274 0 50 JIAA COc1ccc(-c2cc(C(=O)N(C)[C@@H](C)c3cccs3)cc(-n3cnnn3)c2)c(OC)c1OC 12450775 HXISLLYSGNBXEY-HNNXBMFYSA-N 479.562 4.250 0 50 JIAA CCN(CC)CCN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12452882 HIKZHGSGHOTYSM-UHFFFAOYSA-N 458.610 4.109 0 50 JIAA O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3cccn3-c3ccccn3)CC2)[C@H]1O 12454719 VULLYHKAUHUITG-IHLOFXLRSA-N 492.623 4.181 0 50 JIAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 14879534 AARPSETVBMTSJC-XTCKYKGNSA-N 486.660 4.105 0 50 JIAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCCc4cccc(F)c4)c3)c2)c1 14954195 ORYIOFUMOPNVJM-UHFFFAOYSA-N 456.521 4.474 0 50 JIAA Cc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 16284792 PZNMAIHKSIEHJO-UHFFFAOYSA-N 454.617 4.407 0 50 JIAA O=C(Cc1ccc(Br)cc1)N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169754046 URAJBFOCILOKPL-SFHVURJKSA-N 459.775 4.430 0 50 JIAA O=C(Cc1ccccc1Br)N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169760395 DWKGZKIIAQWXDM-KRWDZBQOSA-N 459.775 4.430 0 50 JIAA COC(=O)C[C@H](c1ccccc1OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263584884 BUDKKUIGCPGGPJ-DNOBIOAJSA-N 493.512 4.033 0 50 JIAA biogenic C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(C)c1 1875387275 ZBJBMYXSRFZFQV-XMMPIXPASA-N 464.541 4.434 0 50 JIAA C[C@@H]1CN(CC2=Nc3cccc(F)c3S(=O)(=O)N2)c2ccccc2N1Cc1ccccc1 2325841351 QBGNUWCBPCHHIH-QGZVFWFLSA-N 450.539 4.063 0 50 JIAA CCOc1ccc(S(=O)(=O)N2CN(c3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 636211 VBPSQTGXJOHTPX-UHFFFAOYSA-N 462.531 4.342 0 50 JIAA CSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Br)cc1-2 795571 KLOJPWHOQIELRP-IBGZPJMESA-N 487.335 4.196 0 50 JIAA COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)c1 1071826 KNGWJYQBZXSRGX-UHFFFAOYSA-N 472.588 4.114 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 1125946 BEFGSOFWHNJQMH-UHFFFAOYSA-N 466.968 4.259 0 50 JIAA CCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2232229 JXHHSSXMRIXPON-CYBMUJFWSA-N 494.354 4.342 0 50 JIAA CCn1ccc(CNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)n1 2793981 NLAYCEALUUIMHG-UHFFFAOYSA-N 454.865 4.276 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cc(C)cc(C)c2)cc1OC 2852793 ANPVRVATPYIPBR-UHFFFAOYSA-N 490.528 4.433 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 2880096 WXUWPEGLAXESPA-QGZVFWFLSA-N 454.548 4.020 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1 2952106 ZCMFHJILOIWTQF-KRWDZBQOSA-N 476.813 4.045 0 50 JIAA COCCCNc1ncnc2sc(C(=O)NC[C@H](c3ccccc3)N3CCCCC3)c(C)c12 12281619 WFTZLTLKMQOWAA-HXUWFJFHSA-N 467.639 4.405 0 50 JIAA O=C(c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12428809 RJNBTBXZQOLDBI-FGZHOGPDSA-N 485.506 4.347 0 50 JIAA COc1ccc(CC(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OC 169753386 KGJMOZRMNZZGBL-IBGZPJMESA-N 454.958 4.075 0 50 JIAA O=C(OCc1ccccc1)[C@@H]1[C@@H]2C(=O)N(C(c3ccccc3)c3ccccc3)C[C@@]23C=C[C@H]1O3 226888455 MZUNZSJTBGUKTH-ZTVFFDQVSA-N 451.522 4.301 0 50 JIAA CC(C)(C)c1nn(CCO[C@H]2CCCCO2)c2c1N=C(c1ccc(Br)cc1)CNC2=O 261361145 QWTZPDKTHIQZEM-SFHVURJKSA-N 489.414 4.351 0 50 JIAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2nc(-c3ccccc3)cs2)CCCN1 1875242409 RACIZFQUXCSFAL-QFIPXVFZSA-N 476.646 4.202 0 50 JIAA Cc1ccc(-c2noc(CN3CCN(C(=O)Nc4ccc(-c5ccccc5)nc4)CC3)n2)cc1 1875353458 TYADEKKXJCEWBK-UHFFFAOYSA-N 454.534 4.457 0 50 JIAA Brc1ccc(OCc2nnc(N3CC[C@@H](C4CCC4)C3)n2C[C@@H]2CCOC2)cc1 2325839973 KULBDDFOJXZSIN-FUHWJXTLSA-N 461.404 4.283 0 50 JIAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(OC)OC)c2ccccc21 705201 DSFDHHWJXLGYRR-OHTDUKGKSA-N 469.537 4.255 0 50 JIAA CC(C)Oc1cccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1 1074126 RQDGEWXMFQCPRF-UHFFFAOYSA-N 475.570 4.266 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2cccc(Cl)c2)cc1 1112614 KHRMDKLTOSFULJ-UHFFFAOYSA-N 472.950 4.207 0 50 JIAA COC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC 1118614 GKWBQJNTPJCWIK-UHFFFAOYSA-N 472.335 4.484 0 50 JIAA Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1Cl 1151307 JVGJONFLKHAHIS-AWEZNQCLSA-N 450.716 4.190 0 50 JIAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c1 2869212 AGKMYUCHYJHVHU-UHFFFAOYSA-N 452.532 4.324 0 50 JIAA CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccc(C)cc3Br)c(=O)c21 8602234 WGXKATKGICSPFX-UHFFFAOYSA-N 453.340 4.471 0 50 JIAA COc1ccc(/C=C/CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)cc1 12040621 KQLZRDMHZMWLNC-ZEJLOURBSA-N 498.623 4.353 0 50 JIAA COc1cc(C(=O)N(Cc2ccc(O[C@@H]3CCOC3)cc2)C2CCCC2)cc(OC)c1OC 12053699 NKIDRFLENVMTAH-JOCHJYFZSA-N 455.551 4.465 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3[nH]nc4c3CCCC4)CC2)N(C)C(=O)c2ccco2)c1 12151048 BFMLWQVNUBKMEE-DEOSSOPVSA-N 490.604 4.126 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC(c3ccncc3)CC2)CC(=O)N(C2CCCC2)C1=O 12191561 IVSLZNGBGLXUAS-MUUNZHRXSA-N 459.590 4.126 0 50 JIAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cnn(C)c2C)cc1 13958036 FZLBZNBCJGIBQF-QHCPKHFHSA-N 491.617 4.048 0 50 JIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc3cccnc13)CC2 14542359 CVOJODKGYGGJEF-UHFFFAOYSA-N 458.562 4.062 0 50 JIAA O=C(NC1CCCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758563 YKCOBHMKLYZYPN-XMMPIXPASA-N 482.600 4.375 0 50 JIAA CCc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169758571 WRBKAZWAGRRAHU-RUZDIDTESA-N 490.579 4.025 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c(F)c1 169758843 KVXKDCVCUVSQFG-HSZRJFAPSA-N 480.515 4.232 0 50 JIAA COc1ccc(OC)c(C2=NN(C(=O)c3ccco3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1 253432798 OIPLSXJRXCRABV-LJQANCHMSA-N 466.490 4.314 0 50 JIAA COc1ccccc1N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Br)CC1 1775977721 KXKRGHALQPXPNP-UHFFFAOYSA-N 480.211 4.275 0 50 JIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 882533 JKUAURBYNFKBEN-UHFFFAOYSA-N 489.347 4.012 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(-c4ccccc4)nn3[C@@H]2c2cccnc2)cc1 944383 NMGWQIIWLZQWDD-HSZRJFAPSA-N 480.528 4.444 0 50 JIAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 1088263 GWKIPOKFTVJSAG-UHFFFAOYSA-N 475.526 4.244 0 50 JIAA aggregator CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 1111717 RVGVDONBAZXZNK-UHFFFAOYSA-N 494.404 4.274 0 50 JIAA CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 1115091 ZPVZWTAFCVBMHS-UHFFFAOYSA-N 482.368 4.405 0 50 JIAA C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2879861 NERQXPLZTPGVEY-QGZVFWFLSA-N 485.993 4.063 0 50 JIAA Cc1cccc(CN(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 3004226 WXORTDBDZBUOTQ-UHFFFAOYSA-N 456.995 4.198 0 50 JIAA COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC 9237270 NRLZAYVTLWBNKJ-UHFFFAOYSA-N 462.502 4.298 0 50 JIAA O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 9313157 SVCDXFXSSOLPQM-UHFFFAOYSA-N 456.574 4.223 0 50 JIAA CC(C)Cn1c(CNC(=O)c2cccc(N3CCCC3=O)c2)nnc1SCCc1ccccc1 12198787 QOJKTNYUZVFGPM-UHFFFAOYSA-N 477.634 4.326 0 50 JIAA COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 12381673 UKRUTNWWHDVLLA-UHFFFAOYSA-N 463.622 4.194 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CSC)cnc2n1CCc1ccc(OC)cc1 14740871 URVHZUYNHWMOOT-OAHLLOKOSA-N 470.595 4.196 0 50 JIAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCc3c(F)ccc(C)c3F)c21 15004852 SFFIEPFPNAFXPL-UHFFFAOYSA-N 493.514 4.220 0 50 JIAA COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CCC3)c(OC)c1 16192706 FISGTBMEATUBKA-UHFFFAOYSA-N 465.575 4.235 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cccs3)c2=O)=N1 16730135 ZGEJCILNXZEYNI-YMFQVDJJSA-N 478.620 4.102 0 50 JIAA Cc1cc(-c2ccc(OCC(=O)NCc3nccs3)c(CN3CCOCC3)c2)c2ccccc2n1 19770303 LNKCFSPGDSVZRL-UHFFFAOYSA-N 488.613 4.194 0 50 JIAA CCCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 96027681 HFBCSLMTDNPDJZ-UHFFFAOYSA-N 466.651 4.184 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12 238881831 BKHDLVDPPNPVOY-QUEWECFLSA-N 466.609 4.176 0 50 JIAA Cc1ccc2nc([C@H]3CCCN3C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)[nH]c2c1 747127770 KHCIDMDBBYTOTE-QDPGVEIFSA-N 481.556 4.155 0 50 JIAA Cc1cc(C(=O)COC(=O)CCNC(=O)c2ccc3ccccc3c2)c(C)n1NC(=O)c1ccccc1 913353776 MUIHJSCALUVTFL-UHFFFAOYSA-N 497.551 4.188 0 50 JIAA C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1 917343387 QMCVRTJJJQCEKU-KEEVHDRGSA-N 496.611 4.049 0 50 JIAA Cc1nn2ccccc2c1C(=O)NC1CCC2(CC1)CN(C(=O)c1cc(Cl)ccc1F)C2 1875327038 WLKBTFLESXAGRB-UHFFFAOYSA-N 454.933 4.250 0 50 JIAA CCOCCCCn1c(-c2ccc3c(c2)NC(=O)[C@H](C)O3)cs/c1=N\c1ccc(C(N)=O)cc1 2325709745 ACZABLOIEJLPQK-QMWYMTRMSA-N 480.590 4.084 0 50 JIAA CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)n1 1069224 NNMOSKQSCCQTCA-GFCCVEGCSA-N 481.043 4.343 0 50 JIAA O=C(NCCN1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)c1c(Cl)cccc1Cl 1114184 NFGBPRYWUZRKHR-UHFFFAOYSA-N 475.203 4.488 0 50 JIAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1171177 XRFKEZSEDFRFQI-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA COc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 1220797 QDZYMLBFVAZRIP-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA CCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)ccc1Br 1427067 KWJRUKBDIXJGSE-UHFFFAOYSA-N 455.349 4.298 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C)cc2)cc1OC 2927006 PBMNJJPMQGGQBG-IBGZPJMESA-N 468.575 4.085 0 50 JIAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 2983117 VOUWUGSMSPUNIF-UHFFFAOYSA-N 458.580 4.071 0 50 JIAA CCOC(=O)CN(C)C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 11813783 SJTFJRKBXAMJKT-UHFFFAOYSA-N 479.537 4.140 0 50 JIAA COc1cccc(C[C@]2(C3CCN(Cc4ccccc4C(F)(F)F)CC3)NC(=O)N(C)C2=O)c1 12211036 HQNPTXRHQYVEHY-XMMPIXPASA-N 475.511 4.089 0 50 JIAA Cc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14534235 KUFIZGGAQFBSFC-XMMPIXPASA-N 488.588 4.248 0 50 JIAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(C[C@@H](C)c1ccccc1)CC2 14543236 OPKHUCPZPAOJJR-JOCHJYFZSA-N 479.621 4.134 0 50 JIAA COC(=O)c1c(NC(C)=O)c2cc(NCC=C(C)C)cnc2n1CCc1ccc(OC)cc1 14743329 QTTBGRKMWGEOKE-UHFFFAOYSA-N 450.539 4.411 0 50 JIAA CC[C@@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 14951240 NQABYLXWQWFSPU-CYBMUJFWSA-N 485.027 4.310 0 50 JIAA CCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)Cc4cccc(F)c4)cc3)CC2)CC1 14997533 WIZZLELHKUNNTL-UHFFFAOYSA-N 482.600 4.186 0 50 JIAA O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)NCc1cccc(F)c1 14997680 BFBHYSBEVLJNAJ-WIOPSUGQSA-N 474.020 4.098 0 50 JIAA CCc1c(C(=O)N2CCN(c3ccccc3C)CC2)c(=O)cc(C)n1Cc1ccccc1OC 15006399 VUUFENSJGGOVGR-UHFFFAOYSA-N 459.590 4.047 0 50 JIAA COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 15320906 WCDYFSCXFWOXKL-DEOSSOPVSA-N 491.519 4.252 0 50 JIAA Cc1cc(=O)c(C(=O)N2C[C@H](C)O[C@H](C)C2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 18054910 UBHQCYOZXXTLGM-NXMSCROESA-N 461.587 4.180 0 50 JIAA COC(=O)c1c(N[C@@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)sc2c1CCCCC2 20406673 HMTLUUALBJQKLC-FQEVSTJZSA-N 451.470 4.051 0 50 JIAA CC[C@@H](C(=O)Nc1nn(Cc2cnn(CC)c2C)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607736 KWGLSWLMISFMMA-INIZCTEOSA-N 483.926 4.403 0 50 JIAA CC(C)c1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758684 XLTIUCZOXNTASE-SANMLTNESA-N 486.616 4.447 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4C)O[C@H]3C2=O)cc1 229969141 ZJEGTPIKQQCQIL-RBZQAINGSA-N 456.498 4.223 0 50 JIAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1CCCOC 242750738 ZYEXBYDDKWRIGU-UFPGJGBJSA-N 483.634 4.333 0 50 JIAA CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@H](OCCOC)C[C@@H](CO)C1 1857531013 VMSIITKZYRLVSB-CABCVRRESA-N 471.381 4.087 0 50 JIAA CCCN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 1875335203 WJIWYPSPMPYYIK-JPYJTQIMSA-N 479.404 4.445 0 50 JIAA O=C(O)C[C@H]1C[C@H](n2cc([C@H]3CC[C@H](CNC(=O)c4cc5ccoc5cc4F)CC3)nn2)CCO1 1875355396 JBKKZCQTDKVEGJ-PSBWJHGTSA-N 484.528 4.062 0 50 JIAA C[C@H]1CN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)C[C@H](C)O1 1875391268 MYYPAXQAUOKNTM-KBPBESRZSA-N 466.485 4.190 0 50 JIAA C[C@H](C(=O)N1CC[C@H](N(C)C(=O)c2ccc(F)c(CO)c2)C1)c1c(Cl)cccc1Cl 2325827761 PRWRFHYTGQPVSU-BBRMVZONSA-N 453.341 4.101 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1I 676453 WHHDCGIHQIPZGQ-UHFFFAOYSA-N 498.386 4.463 0 50 JIAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OC)cc1OC 1141816 MQFDGZCSLONHSE-UHFFFAOYSA-N 457.910 4.070 0 50 JIAA COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccccc2)cc1OC 2812928 CLOFAZVTFFCFFU-UHFFFAOYSA-N 472.588 4.260 0 50 JIAA Cc1ccc(CN(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2995868 UMUCNLKZUIUQLY-UHFFFAOYSA-N 456.995 4.198 0 50 JIAA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559864 VEECMSPDIPAHAX-OAHLLOKOSA-N 450.329 4.321 0 50 JIAA COC(=O)c1cc(CNC(=O)CCc2ccccc2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11790101 DPDXHBUNVVQLSH-UHFFFAOYSA-N 486.977 4.176 0 50 JIAA COc1cc(OC)cc(C(=O)NCc2nnc(SCCc3ccccc3)n2CC(C)C)c1 12134399 PMCVVSJHTQHCEM-UHFFFAOYSA-N 454.596 4.216 0 50 JIAA COc1ccc(OC)c(CC(=O)N2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)c1 12161312 GQMVFOVPVZRYEJ-GCJKJVERSA-N 490.522 4.305 0 50 JIAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N[C@@H]2CCCc3ccccc32)c1 12218079 ICHNWLSRAAAXCW-RUZDIDTESA-N 479.621 4.145 0 50 JIAA CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13746552 QPDNBWFVVFVNBR-UHFFFAOYSA-N 480.428 4.330 0 50 JIAA CC(C)c1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 14998409 UAWUWCWIVRWEBK-UHFFFAOYSA-N 470.577 4.440 0 50 JIAA O=C1CS[C@@]2(C(=O)N(CN3CC[C@@H](c4ccccc4)C3)c3ccccc32)N1c1ccccc1 15023248 CYRHMXCKSGVZIU-ZBLYBZFDSA-N 455.583 4.413 0 50 JIAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c1CC1CCCC1 15067675 USZVPSSQEOLOPM-UHFFFAOYSA-N 465.638 4.115 0 50 JIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(F)cc3C)n2)cc1NC(=O)C(C)C 16648188 ZODYQRDIHCFLNP-QGZVFWFLSA-N 450.514 4.460 0 50 JIAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccs2)CC1 20295458 WZMLVUJSDWMLEH-URXFXBBRSA-N 495.689 4.102 0 50 JIAA O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@H](c2ccc(N3CCOCC3)cc2)N1 22184892 KSPDBFSNZZRKHE-VWLOTQADSA-N 451.530 4.444 0 50 JIAA Cc1oc(-c2ccccc2NS(C)(=O)=O)nc1CN(C)C[C@@H](C)Cc1ccc2c(c1)OCO2 55166301 MJBGCCGEJKFGRQ-INIZCTEOSA-N 471.579 4.061 0 50 JIAA CCOC(=O)C1=C(CN2CCC[C@@H]2c2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 1875330982 KJEOVWROTMBFKT-IFMALSPDSA-N 479.968 4.225 0 50 JIAA CC[C@@H]1CCC[C@@H]1C(=O)N1CC2(C1)CN(C(=O)[C@@]13CCC[C@@H]1C3(F)F)Cc1ccccc1O2 1875346341 AMMREKKSNFVUOC-WPLIGNBTSA-N 458.549 4.250 0 50 JIAA NC(=O)[C@H](NC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccc(Br)c1 2325876877 CVQVWEVKNSJDKZ-MRXNPFEDSA-N 455.274 4.133 0 50 JIAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 656066 QGOCZOIGRDIFIH-UHFFFAOYSA-N 474.504 4.486 0 50 JIAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)c1ccc(C)cc1 728790 URCUFIYFILLVRT-UHFFFAOYSA-N 489.615 4.049 0 50 JIAA CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)NCC(C)C)c4)cc3C2=O)c1 1215472 DWDQUUTYLXPHBA-UHFFFAOYSA-N 499.523 4.051 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 8397815 UCNHHZDXZABKQZ-YWFITGJYSA-N 473.381 4.105 0 50 JIAA O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(OC(F)(F)F)cc1 8610196 WCGFTMSINGBOKL-UHFFFAOYSA-N 464.469 4.443 0 50 JIAA Cc1ccc(OCCOCCOc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)cc1 9354972 HQIWUZCPUUPFHG-BWAHOGKJSA-N 472.566 4.240 0 50 JIAA O=C1c2cccc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1 11785784 XALLKQWLQBSGFQ-VWLOTQADSA-N 481.596 4.451 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(F)c2)CC1 12166630 FWRKLOFZPMYLOV-RUZDIDTESA-N 452.549 4.294 0 50 JIAA COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1 14747320 OCFIXDGWZFGIRS-LEWJYISDSA-N 464.528 4.375 0 50 JIAA O=C1CN(Cc2ccccc2OC(F)F)C[C@H](OCc2ccccn2)CN1Cc1ccccc1 14755307 OJTFSSKCWLRTLZ-QHCPKHFHSA-N 467.516 4.113 0 50 JIAA Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 14994743 VZGDIEHKPMWRAD-OAQYLSRUSA-N 462.525 4.085 0 50 JIAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccco4)n3CC2)c1 19299855 WHDAHFNAHJSWLM-FQEVSTJZSA-N 455.562 4.396 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=N1 33861249 URCMTVTUDJLNQA-DMVFFGLYSA-N 476.982 4.041 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229968958 HNJRRLPWIAKGJM-PWRODBHTSA-N 466.877 4.161 0 50 JIAA O=C(OCc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239165224 NSJSPEGJFAYTIW-XYDMOHMCSA-N 461.945 4.048 0 50 JIAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1I 239308805 GZHXOGAEXSANMA-NJDAHSKKSA-N 496.304 4.342 0 50 JIAA CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239309566 HSBGDQRPMLKVIF-KFNRTQFCSA-N 490.383 4.187 0 50 JIAA C[C@@H]1N=N[C@]23[C@H]4C=C[C@@H](C4)[C@]12[C@H]1C[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 257355363 AJSXDPQINMWBJU-IBXSBSKKSA-N 494.638 4.107 0 50 JIAA C[C@@H]1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)Cc2ccccc21 913412770 UXZBCJVQYXOVDY-GOSISDBHSA-N 478.570 4.408 0 50 JIAA COc1cc(-c2nc(-c3cn(CC(=O)O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526334 BEOPFCMFEXIQFW-UHFFFAOYSA-N 487.468 4.131 0 50 JIAA O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)Nc1cccc(Cn2cccnc2=O)c1 1875253100 BRRNFMZNMDJKHJ-UHFFFAOYSA-N 464.529 4.011 0 50 JIAA CSc1cccc2c1CN(c1nnc(-c3[nH]nc4c3COC4(C)C)n1C[C@H]1CCCCO1)CC2 2325853170 GGOLYOAEQCMSRR-QGZVFWFLSA-N 480.638 4.287 0 50 JIAA O=C(N=c1ccn(-c2ccc(Cl)cc2Cl)[nH]1)c1cnc2ccc(Br)cn12 2325871431 LGQKHIZEBOXMBU-UHFFFAOYSA-N 451.111 4.264 0 50 JIAA COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)cc1OC 631035 RWZSGHWRRYPBAV-UHFFFAOYSA-N 468.575 4.094 0 50 JIAA Cc1cc(C)n(-c2nc(Nc3ccc(OC(F)(F)Cl)cc3)nc(-n3nc(C)cc3C)n2)n1 718801 ZBVBLGKBOWGOAY-UHFFFAOYSA-N 460.876 4.388 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(Br)cc2)cc1 1188983 ACADXQXVDJGNGW-UHFFFAOYSA-N 490.379 4.077 0 50 JIAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 2979042 LTSDMGPCVATQBA-UHFFFAOYSA-N 482.343 4.375 0 50 JIAA COc1cc(-c2ccc(NC(=O)CN3CCCCC3)c(OC)c2)ccc1NC(=O)CN1CCCCC1 4197132 LSOAGIQUEFXFNS-UHFFFAOYSA-N 494.636 4.220 0 50 JIAA O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1 11409219 TYOQSLLSTNAHMU-UHFFFAOYSA-N 480.977 4.316 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCCC[C@@H]2c2cccnc2)CC(=O)N(C2CCCC2)C1=O 11791022 YCQCXTPNZQKIOD-YWEHKCAJSA-N 459.590 4.473 0 50 JIAA COc1cc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)cc1C 12035138 DYHITGKEYAJLPP-FTJBHMTQSA-N 468.663 4.395 0 50 JIAA Cc1cc(C)n(CC(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)n1 12149057 YZNCSYCXQHRJOY-UHFFFAOYSA-N 475.524 4.248 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC(O)(c3ccccn3)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 12243471 XMRZKGRQSRMLIF-GDLZYMKVSA-N 483.612 4.230 0 50 JIAA O=C(c1nn(Cc2ccncc2)c2c1CN(Cc1nc(-c3ccccc3)cs1)CC2)N1CCCC1 14747155 JXJSBMIKGLLOJW-UHFFFAOYSA-N 484.629 4.244 0 50 JIAA COc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 19889715 SIRKLVUCHHCBFD-UHFFFAOYSA-N 475.408 4.117 0 50 JIAA CN1CCCCC[C@H]1C(=O)NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1 55243497 HZRWAXGZZGQGOP-MHZLTWQESA-N 499.099 4.422 0 50 JIAA COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)sc(C)c1C 238900766 JUJAPQYUNVFBIH-NJDAHSKKSA-N 462.527 4.203 0 50 JIAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 239415197 TZGISSIFXJMUTL-ZNHHMURHSA-N 493.357 4.233 0 50 JIAA O=C1O[C@@H]2C=CC(Br)=CC2=C[C@@H]1C(=O)N1CCS[C@H]1c1ccccc1Cl 253387549 QDYYWRVDOIYOQW-KYJSFNMBSA-N 452.757 4.231 0 50 JIAA O=C1CN(C(=O)CCC(=O)N2C[C@H](c3ccc(F)cc3)O[C@H](c3ccccc3)C2)c2ccccc2N1 1875256270 VQFBFSLHXTVHOY-LOSJGSFVSA-N 487.531 4.232 0 50 JIAA CCn1ncc2c(C(=O)NCc3ccc(NC(=O)c4ccccc4O)cc3)cc(C3CC3)nc21 1875350845 CBGKSUVASMQQRS-UHFFFAOYSA-N 455.518 4.217 0 50 JIAA COC(=O)[C@@H](NC(=O)[C@H]1CCc2cc(Br)ccc21)c1ccc(OCC(F)F)cc1 2325823900 IGBHETHZDGESDX-HKUYNNGSSA-N 468.294 4.153 0 50 JIAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1I 1169168 XBEHUQPOPMPYKI-UHFFFAOYSA-N 450.223 4.437 0 50 JIAA O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 1170478 VZXUMBWOXRRYGL-UHFFFAOYSA-N 470.510 4.051 0 50 JIAA COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1OC 2859297 QELCETVKSKCPRA-UHFFFAOYSA-N 488.544 4.324 0 50 JIAA CCC[C@]1(C2CCN(C(=O)[C@H](OC)c3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11982794 OSQKQCFAOARWJV-ATIYNZHBSA-N 483.634 4.008 0 50 JIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1 12330720 MIOOIFHVFNBBCH-HSZRJFAPSA-N 457.574 4.379 0 50 JIAA Cn1c(=O)n(C)c2cc(C(C(=O)NCCOc3ccccc3)(c3ccccc3)c3ccccc3)ccc21 12428049 QTIGESSRAAIYRU-UHFFFAOYSA-N 491.591 4.407 0 50 JIAA CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 12451273 RGTJRPQGHZDMMX-HXUWFJFHSA-N 473.598 4.419 0 50 JIAA COC(=O)c1ccc(CNC(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)cc1 12570818 VNQRYNUKTCTDSA-GDLZYMKVSA-N 470.569 4.428 0 50 JIAA O=C(NC[C@H]1CCC2(CCN(C(=O)CCc3ccccc3Cl)CC2)O1)c1ccccc1F 14881710 MMBAUNAKCMJYCY-LJQANCHMSA-N 458.961 4.382 0 50 JIAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CN1CCC[C@@H](c3ccccc3)C1)CCO2 14968046 SKJJLIHOAVHWOD-HHHXNRCGSA-N 498.671 4.357 0 50 JIAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14972561 RLJGTFUHICFFMI-UHFFFAOYSA-N 495.579 4.009 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)c2cccnc2)c1 14989300 ZUPXCUXYYYEJGA-DEOSSOPVSA-N 478.618 4.091 0 50 JIAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccc(N2CCCC2=O)cc1 14992451 WVNHZHNAFUZLMN-UHFFFAOYSA-N 498.612 4.071 0 50 JIAA CC(C)c1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccco2)n1 15001082 TYFMUWPMMVQHKZ-HSZRJFAPSA-N 496.615 4.361 0 50 JIAA Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 16292581 VOKABGFXZZPMKQ-UHFFFAOYSA-N 495.576 4.204 0 50 JIAA COc1ccc(-c2nc3ccc(C)cc3c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2C)cc1 16392431 DWTDWQDALOSTIC-UHFFFAOYSA-N 489.597 4.147 0 50 JIAA COc1ccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)cc1 16392948 OLGGQFKROJVXPZ-UHFFFAOYSA-N 450.560 4.056 0 50 JIAA C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCC[C@@H](C(=O)Nc2nccs2)C1 229821877 HAJLBFVOORQWHU-AZUAARDMSA-N 464.591 4.400 0 50 JIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 253387394 LYXSFLCWFCQCPE-PEJASQCSSA-N 481.662 4.110 0 50 JIAA O=C(O)c1ccc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857703723 QNVYEDLPZNQVIG-QHCPKHFHSA-N 486.634 4.035 0 50 JIAA C[C@H](CC(=O)NC1CCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1 1875309313 GWZIZRWKVVHOIF-QRQCRPRQSA-N 464.940 4.343 0 50 JIAA Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1 626307 OGNIOKPWPMOCDG-UHFFFAOYSA-N 494.176 4.063 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3n2)cc1 845018 QMDFIJYZDTVWKB-UHFFFAOYSA-N 456.380 4.405 0 50 JIAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 1145911 PDFAZNNEDKGFAY-GOSISDBHSA-N 465.575 4.292 0 50 JIAA COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2C)cc1 1185673 JGJOTPBAYJSXSY-UHFFFAOYSA-N 487.585 4.152 0 50 JIAA CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 1794677 ZLVCDBJQMSSGDA-UHFFFAOYSA-N 454.552 4.325 0 50 JIAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 2873852 NWFQVWCYQWAAAC-UHFFFAOYSA-N 477.970 4.261 0 50 JIAA COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 2990627 GCELMRMZVCFXAV-MOSHPQCFSA-N 467.474 4.255 0 50 JIAA CCCc1c(C)c2ccc(OC(=O)CCCNS(=O)(=O)c3ccc(C)cc3)cc2oc1=O 11866760 OEFVSEILNUEPRT-UHFFFAOYSA-N 457.548 4.026 0 50 JIAA Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)O2)n(C)n1 12055473 KTHZYXLDLJILNA-SANMLTNESA-N 488.632 4.251 0 50 JIAA COc1ccccc1CN1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 14534031 GARGORWOTZDDSV-UHFFFAOYSA-N 481.600 4.018 0 50 JIAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(Cc4cccn4-c4ccc(Cl)cn4)CC3)O2)cs1 14879564 YYLOATQXFRXMNT-HXUWFJFHSA-N 486.041 4.234 0 50 JIAA O=C([C@H](c1ccccc1)C1CCCC1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14996527 LJIJPLCGNNPRDL-AHKZPQOWSA-N 486.660 4.333 0 50 JIAA COc1cccc(C(=O)N(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C[C@@H]2CCCO2)c1 14997240 UFNDONZPFUISDU-NRFANRHFSA-N 479.577 4.148 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3c(CCc4ccccc4)n(C[C@H]4CCCO4)c(C)cc3=O)CC2)cc1 15001568 SBMBCZNOMUEQPU-HHHXNRCGSA-N 499.655 4.392 0 50 JIAA CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cc4ccccc4s3)nc2N2CCOCC2)C1 20599561 SDEJDKFVHGDPRP-LJQANCHMSA-N 479.602 4.215 0 50 JIAA O=C(Nc1ccc(Cl)cc1Cl)C(=O)[C@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21 100721832 AACIAKQJXZKKOL-GHTZIAJQSA-N 469.280 4.307 0 50 JIAA O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 225735931 AQSXQAZMIKJRGL-OGCKGYDTSA-N 483.373 4.480 0 50 JIAA CC(C)[C@@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2n1C 252501491 UGHNENWJWAADSI-OAQYLSRUSA-N 475.014 4.284 0 50 JIAA Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2 299766165 CBVCDBASZZZIMX-UHFFFAOYSA-N 482.613 4.201 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCc1nc(-c3ccccc3)cs1)C2 299778464 GVWYCRHIWXVIDF-GDBMZVCRSA-N 482.631 4.355 0 50 JIAA O=C(NCc1ccccn1)c1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 482727348 WNRDOYGKOJAHAF-UHFFFAOYSA-N 486.553 4.065 0 50 JIAA COc1ccc(/C=C/C(=O)NCc2cnn(C)c2C)cc1COc1ccc(Br)cc1 656747 LKHBFHAGPLPQJK-VZUCSPMQSA-N 470.367 4.408 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 707231 WQUHMQWAWKHDAH-CBIIRDDDSA-N 490.606 4.022 0 50 JIAA CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 840666 RGAOAQWDKGVKKF-UHFFFAOYSA-N 481.412 4.102 0 50 JIAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 1165506 COOQBZKBYQFUCJ-UHFFFAOYSA-N 455.587 4.375 0 50 JIAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1441973 OISOIWGXTCRTSA-JOCHJYFZSA-N 487.512 4.180 0 50 JIAA CCn1c(=O)c2c3c(sc2n2c(SCC(=O)Nc4ccc(Cl)cc4)nnc12)CCCC3 2337077 CTHAWHWQAAQTQS-UHFFFAOYSA-N 474.011 4.389 0 50 JIAA COC(=O)COc1ccc([C@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1Cl 2872931 VZFOXKWACVHOJP-INIZCTEOSA-N 487.188 4.282 0 50 JIAA COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 2882238 CSZIYSNQEIPWIU-UHFFFAOYSA-N 452.532 4.452 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(Cl)c1)c1ccccc1 2890418 FNSYHRDAYNZHES-SFHVURJKSA-N 485.005 4.343 0 50 JIAA CCOC(=O)c1c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)sc(C)c1CC 8861298 JYZIJWYFJYDBIT-UHFFFAOYSA-N 493.628 4.380 0 50 JIAA CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccccc1 9090551 VVWWBSYDVRYYOY-CLOONOSVSA-N 473.573 4.408 0 50 JIAA COc1ccc(CCNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)cc1 11786188 FVRYQLCINCKDPR-UHFFFAOYSA-N 487.600 4.155 0 50 JIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1 11790127 AZKXQWBZNSRAST-UHFFFAOYSA-N 469.585 4.071 0 50 JIAA COc1ccc(CCC(=O)N2CCC([C@]3(CC(C)C)NC(=O)N(Cc4cccs4)C3=O)CC2)cc1 12038453 CUQCNAWPHLELTI-MHZLTWQESA-N 497.661 4.465 0 50 JIAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(OC)c(F)c2)CC1 12055827 YICBIEYVVZQZJN-JOCHJYFZSA-N 462.512 4.444 0 50 JIAA COc1cc(CC(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc(OC)c1OC 12100409 KKWWAMLOSUOKPP-IBGZPJMESA-N 468.937 4.090 0 50 JIAA COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 12380764 RTHBYNSCMFXHMI-HNNXBMFYSA-N 460.939 4.446 0 50 JIAA O=C1CN(Cc2c[nH]nc2-c2ccc(F)cc2)C[C@@H](OCc2ccncc2)CN1C1CCCCC1 14532238 KMAFMTLXYLQJOL-RUZDIDTESA-N 477.584 4.173 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H]3CCSC3)cnc2n1C[C@H]1CCCO1 14747964 AQEDNZMUADAAPN-IEBWSBKVSA-N 480.590 4.172 0 50 JIAA CN(Cc1ccc(OC2CCN(C(=O)c3cc(-c4ccccc4)no3)CC2)cc1)Cc1cnn(C)c1 14889083 OQXXPXFKODQRMH-UHFFFAOYSA-N 485.588 4.391 0 50 JIAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)N[C@@H]1COc2ccc(Cl)cc21 45068261 VKHDMLWXVMKKRQ-GOSISDBHSA-N 458.971 4.181 0 50 JIAA COc1ccc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Br)cc2)OC3)cc1OC 169759796 WLGZPMCKXBUZJI-FQEVSTJZSA-N 458.312 4.187 0 50 JIAA CCOC(=O)Oc1c(OC)cc(-c2nn3c(-c4c(C)nc5ccccn45)nnc3s2)cc1OC 227143064 WROXBDAVSAVXDJ-UHFFFAOYSA-N 480.506 4.028 0 50 JIAA O=C(c1ccncc1)N1CCC(Oc2cccc(CN3CCN(c4ccccc4)CC3)c2)CC1 299773961 GXCCSCLERCXTJP-UHFFFAOYSA-N 456.590 4.087 0 50 JIAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@H]2c2ccccn2)c1 729339104 OSDOKTLLFCAQRK-XDHUDOTRSA-N 465.550 4.338 0 50 JIAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2cc(C3CCCCC3)no2)CCCN1 1875242535 SFDQYGKXFFLDIU-QFIPXVFZSA-N 466.626 4.115 0 50 JIAA O=C(N[C@H](CCO)c1cccs1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862357 RAUFPDMZWQXNCF-HSZRJFAPSA-N 469.570 4.457 0 50 JIAA Cn1c(=O)c2c(nc(SCc3c(F)cccc3Cl)n2CCCc2ccccc2)n(C)c1=O 637126 GLXHQFJEJLVUSR-UHFFFAOYSA-N 472.973 4.151 0 50 JIAA COc1ccc(N2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 1068643 BICAGLAVOZEMTF-OAQYLSRUSA-N 451.429 4.344 0 50 JIAA CCOc1ccc(N2C=C(C(=O)OC)C(c3ccc(OC)c(Cl)c3)C(C(=O)OC)=C2)cc1 1074457 FIIGGALHLJLFGW-UHFFFAOYSA-N 457.910 4.465 0 50 JIAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1167317 REBGIHJMDOTXQH-UHFFFAOYSA-N 456.951 4.372 0 50 JIAA COC(=O)c1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCCC2 1195048 VPAUGJPEIKAPBH-UHFFFAOYSA-N 453.383 4.303 0 50 JIAA CCOC(=O)c1c(N[C@](NC(=O)CC)(C(=O)OC)C(F)(F)F)sc(-c2ccccc2)c1C 2192055 KUNFPTXFJVJTGV-HXUWFJFHSA-N 472.485 4.270 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1Cl 2881267 ZIWHDTJWEBWCGA-UHFFFAOYSA-N 466.968 4.259 0 50 JIAA CC(C)Cc1cc(C(=O)N2CCOc3ccc(CN4CCc5sccc5C4)cc3C2)n(C)n1 11782886 RKPANCKHNKJPHD-UHFFFAOYSA-N 464.635 4.273 0 50 JIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(-n3cccn3)cc2)cc1OCC1(C)COC1 12133320 MWYKSEKNYCWNRB-XMMPIXPASA-N 491.588 4.118 0 50 JIAA COCCCNc1ncnc2sc(C(=O)NC[C@@H](c3ccccc3)N3CCCCC3)c(C)c12 12281620 WFTZLTLKMQOWAA-FQEVSTJZSA-N 467.639 4.405 0 50 JIAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1=O 12512806 OELXDKCBMCUBCJ-VWLOTQADSA-N 470.573 4.160 0 50 JIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 14888322 RQDSZKNUASIRCT-RUZDIDTESA-N 492.595 4.192 0 50 JIAA CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 64858134 BGGYAYMMFYBWEX-IQCUQEFOSA-N 481.655 4.489 0 50 JIAA in-vitro CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 222731806 DYLUUSLLRIQKOE-UHFFFAOYSA-N 473.381 4.293 0 50 JIAA fda CN(C)c1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccccc2)c1 225515981 HFYQKPYUIUERQN-DEOSSOPVSA-N 462.575 4.116 0 50 JIAA O=C(N[C@H](c1ccc(F)cc1)c1cccs1)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 242389268 ZVPTZWRKEIAYRO-MQSCRBSSSA-N 475.545 4.367 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 247965144 ZESFOJLOHYIQFI-ODAXIHTASA-N 473.891 4.241 0 50 JIAA O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 263585699 LMMYELWEHGMCKB-DVHCVUMVSA-N 469.541 4.154 0 50 JIAA biogenic O=C(CN1CCC[C@H](c2cc[nH]n2)C1)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 917173594 FKJQACLGVGDNEJ-FDDCHVKYSA-N 482.510 4.390 0 50 JIAA C[C@H](NS(=O)(=O)c1ccc(NC(=O)N[C@@H](CCO)c2ccc(F)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 1875327112 RHTOBFFWBCLBNK-PPLBDJQYSA-N 489.613 4.174 0 50 JIAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4F)C3)cn2)CC1 1875327128 RPHVMLNHYLDNJP-QZTJIDSGSA-N 484.576 4.131 0 50 JIAA CC(C)(Oc1c(F)cccc1F)C(=O)OCC(=O)c1c[nH]c2ncc(Br)cc12 2325840148 RATZBYBRQSZTCO-UHFFFAOYSA-N 453.239 4.187 0 50 JIAA O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N[C@@H](C(=O)O)c1ccc(Br)c(Cl)c1 2325874258 GAMAVQNZPIROIA-XKHHLGFPSA-N 456.764 4.066 0 50 JIAA COc1ccc(CCNC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1OC 781898 UHZQOVSRQCKZJA-CQSZACIVSA-N 457.621 4.284 0 50 JIAA COc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1cccs1 1077212 CILIGDQAYUFCBT-IBGZPJMESA-N 455.561 4.120 0 50 JIAA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C 1129392 XANCRSSGSPHSQC-KRWDZBQOSA-N 450.447 4.233 0 50 JIAA COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 2064834 IQOUCPZPCAWUJA-HXUWFJFHSA-N 452.576 4.385 0 50 JIAA Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@@H]2Sc2nnc(N)s2)cc1 2214738 BXNNOWWWMMFQCK-MOPGFXCFSA-N 454.602 4.449 0 50 JIAA Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2CC(C)C)nn1C 2794358 WHMBDWKYZXLILK-UHFFFAOYSA-N 481.395 4.275 0 50 JIAA C[C@H](Nc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc12)c1ccccc1 2858207 QAOXAVJTCGRBKU-FQEVSTJZSA-N 473.602 4.314 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)NCCc2ccccc2)c1C 2879769 DCJFDKXAIYQQNV-UHFFFAOYSA-N 452.532 4.077 0 50 JIAA CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 2881888 CPGGUYUHGUHGAC-UHFFFAOYSA-N 496.395 4.447 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 8720875 ASYISWKXMFDFDM-UHFFFAOYSA-N 472.563 4.131 0 50 JIAA CS(=O)(=O)Nc1cc(C(=O)N2CCC[C@H]2c2nccs2)c2c(c1)ncn2CCc1ccccc1 12241867 OYQYLKPHTSKUSG-NRFANRHFSA-N 495.630 4.084 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H]3CCSC3)cnc2n1C[C@H]1CCCO1 14747965 AQEDNZMUADAAPN-PKOBYXMFSA-N 480.590 4.172 0 50 JIAA COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1ccc(F)cc1)C3 14995391 YQTDMZRJWRWJSV-FQEVSTJZSA-N 463.578 4.344 0 50 JIAA CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 34272162 GBEUKTWTUSPHEE-JWJWXJQQSA-N 479.600 4.127 0 50 JIAA in-vitro CC[C@@]1(C2CCN(Cc3nc(-c4ccccc4)cs3)CC2)NC(=O)N(Cc2ccccn2)C1=O 55327054 OCGQPGMVFYUNSP-SANMLTNESA-N 475.618 4.318 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4cccs4)[C@H]3C2=O)cc1 101268063 GCEGBVWWMQCHPV-BHIFYINESA-N 462.527 4.284 0 50 JIAA CC(C)[C@@H](NC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 223233415 BNCVKNXJIAHNQN-XMMPIXPASA-N 451.530 4.448 0 50 JIAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 239305878 GDMXHLPZGJWNNT-RKGZYEPBSA-N 475.626 4.256 0 50 JIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)NCc4ccc(-n5cnc6ccccc65)nc4)c3)cc21 1338243863 LKDPCDRLNHZWBW-UHFFFAOYSA-N 475.512 4.005 0 50 JIAA COc1ccc(OC)c2c1cc(C(=O)NC[C@H](CN1Cc3ccccc3C1=O)c1ccccc1)n2C 1775968533 OPLQWIMMWDORLQ-OAQYLSRUSA-N 483.568 4.365 0 50 JIAA COc1ccc(CCN(C)C(=O)Nc2ccc(NC(C)=O)cc2OC)cc1Br 1875311351 VZNDCZQZRBKSAB-UHFFFAOYSA-N 450.333 4.131 0 50 JIAA COc1nn2cc(Br)cnc2c1S(=O)(=O)N1C[C@H](C(C)(C)C)Cc2cc(F)ccc21 2325828095 YPFHSLOUHASOIE-CYBMUJFWSA-N 497.390 4.053 0 50 JIAA COc1ccc2c(c1)[C@H](N(CC1=Nc3ccccc3S(=O)(=O)N1)Cc1ccccc1)CCO2 2325852477 HOJKYSQKJYXRLE-JOCHJYFZSA-N 463.559 4.043 0 50 JIAA COc1ccc(Br)c([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1 683337 XUOVFOCYULWRRM-LJQANCHMSA-N 473.352 4.476 0 50 JIAA O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1 719869 WGTKURLNEWIDTG-UHFFFAOYSA-N 479.362 4.190 0 50 JIAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1[C@@H](C(=O)OC)CC2 729945 QVUISMWAIHUOLL-JTQLQIEISA-N 458.319 4.062 0 50 JIAA CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 1072789 JBLJMMCZMYSSFX-UHFFFAOYSA-N 472.538 4.457 0 50 JIAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 1092954 MFQWHQIUPWZUPN-UTNLWQBASA-N 465.505 4.003 0 50 JIAA O=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1cc(Br)ccc1O 1124313 PLRXRTBQEPVBGN-UHFFFAOYSA-N 461.333 4.486 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)c2ccc(Cl)cc2)cc1 1148189 ZPVSRZWRNAGYNF-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)O)c(OCC)c1)Nc1ccccc1-2 2086902 BIPYQHRZDOZMKJ-NRFANRHFSA-N 468.535 4.406 0 50 JIAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 2873629 SNTPFXVUDYYLNU-UHFFFAOYSA-N 478.617 4.327 0 50 JIAA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1 2880135 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491.701 4.082 0 50 JIAA COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1 40392228 QHWJHCMDZRBPFU-UHFFFAOYSA-N 468.492 4.116 0 50 JIAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]12 101875514 QMCYFRPCUDWEKK-NHRGSCSFSA-N 494.341 4.190 0 50 JIAA Cc1cccc(CC(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1 169755641 MVPBEABEUFNJDK-UHFFFAOYSA-N 453.384 4.429 0 50 JIAA CC[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)C(=O)c1ccccc1 239339213 LVVBGBNWVMAVBE-SHMGPBLASA-N 455.510 4.062 0 50 JIAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 245255240 GIGLQGALMIHAOR-CWBXHPNXSA-N 463.965 4.354 0 50 JIAA Cc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 248066151 FVKIUMNANHZUJM-YUMYIRISSA-N 457.509 4.328 0 50 JIAA Cc1cccn2cc(CN3CCN(C(=O)c4cccc(-c5ccc(F)cc5)c4)CCC3=O)nc12 299789641 YZJWPEGVBVMROZ-UHFFFAOYSA-N 456.521 4.324 0 50 JIAA C[C@@H](Nc1ncc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)cc1Cl)c1cccnc1 1875252726 JFNSBHODNYDJEE-OAHLLOKOSA-N 469.998 4.399 0 50 JIAA CC[C@H](O)CCc1cn([C@@H]2CC[C@@H](C(=O)N[C@@H](CC)c3ccc(Br)cc3)C2)nn1 2325822428 XEYSZXNADHFQPT-DBOLQNLKSA-N 463.420 4.353 0 50 JIAA O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)N[C@@H]2C[C@H]2c2cccc3ccccc23)CC1 2325823825 FZHZZNMCMCIHEW-XZOQPEGZSA-N 457.530 4.485 0 50 JIAA Cn1c(=O)c2c(nc(SCc3c(F)cccc3Cl)n2Cc2ccccc2Cl)n(C)c1=O 629288 SMIULANCHDXTIR-UHFFFAOYSA-N 479.364 4.220 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)c1 1063332 MXGLVTPWEUTPRL-UHFFFAOYSA-N 466.559 4.497 0 50 JIAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C)cc2C)cc1OC 1129383 AFONUPYKGCFNNM-QHCPKHFHSA-N 480.586 4.075 0 50 JIAA O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 1134960 ILPWDRNLDBXNOQ-HXUWFJFHSA-N 453.292 4.480 0 50 JIAA CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc(I)c1OC 1154927 JNWMYRRHRHAXQI-MHWRWJLKSA-N 463.271 4.351 0 50 JIAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2)CC1 4121768 SOJZDOQORYTRIM-UHFFFAOYSA-N 460.603 4.415 0 50 JIAA O=S(=O)(NC1CCCCC1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 9971421 BXFFGEWMCFLLNO-UHFFFAOYSA-N 463.408 4.405 0 50 JIAA O=S(=O)(/C=C/c1ccccc1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 11910085 VASIUJJBHUIVFO-KROBSHITSA-N 464.587 4.500 0 50 JIAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1=O 11910745 UWZDHBIEBNUVFM-RUZDIDTESA-N 457.574 4.427 0 50 JIAA CN(Cc1ccc(F)cc1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12244930 UYTYMNYMVGWFRU-VWLOTQADSA-N 456.945 4.467 0 50 JIAA COc1ccccc1OCC(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2SC)C1 12248011 KWZJRFOFFXKQKQ-UHFFFAOYSA-N 491.613 4.014 0 50 JIAA O=C(NCc1cccc(F)c1F)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12455828 OOTZGQKXBKFTAM-UHFFFAOYSA-N 475.455 4.144 0 50 JIAA Cn1cc(CN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)c2ccccc21 14753147 NVCDNNJEHLUBSL-UHFFFAOYSA-N 496.640 4.368 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@@H](C)O)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14879610 XTROSPYZKWVADP-YJYMSZOUSA-N 461.008 4.361 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ccccn2)CC1 15071471 PSSWWXQDRDSIJL-HHHXNRCGSA-N 482.632 4.201 0 50 JIAA CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 16246822 WYZHVHSVHANQOQ-UHFFFAOYSA-N 467.522 4.497 0 50 JIAA COc1cc(C(=O)N(Cc2ccccc2)Cc2cc3ccccc3[nH]c2=O)cc(OC)c1OC 16488027 NVVHETFKUPKJNV-UHFFFAOYSA-N 458.514 4.397 0 50 JIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(F)c(F)c(F)c1)C3 19743961 NNPZZMAQBBZBBR-OAHLLOKOSA-N 465.541 4.338 0 50 JIAA CC(C)c1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1 19939010 ZLLKFAFJUXZXKX-UHFFFAOYSA-N 472.618 4.472 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 227082334 MJBFFHCYSNXBKC-XOTWJMMUSA-N 476.747 4.078 0 50 JIAA COc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 239046657 FVXXWBXYTCBORZ-PPMYUTJDSA-N 462.933 4.006 0 50 JIAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 247920737 OGBSPKQXOCTVAU-XPGKHFPBSA-N 480.520 4.102 0 50 JIAA CN(Cc1cccn1-c1nccs1)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 299779376 UCBBBOXMGMTNHV-UHFFFAOYSA-N 475.043 4.274 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N2CCC(C(N)=O)CC2)cc1Cl 1857799811 DPWUVQKJZWJEGI-UXHICEINSA-N 478.980 4.029 0 50 JIAA COC(=O)c1c(C(C)(C)C)csc1NC(=O)N1CCC([C@H](C(N)=O)c2ccccc2)CC1 2325827035 SQUYQTCZLYGUKO-GOSISDBHSA-N 457.596 4.345 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccccc1 1138055 DTDZGIMRQJHNLI-UHFFFAOYSA-N 472.950 4.385 0 50 JIAA CCn1ncc(Cl)c1CNC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1 2802442 ZPINUKOPXWUVQD-UHFFFAOYSA-N 468.705 4.118 0 50 JIAA Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 2890677 QVDLXLXJRPLGNA-UHFFFAOYSA-N 498.612 4.096 0 50 JIAA aggregator CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)C1CCCCC1)CC2 12055017 BLGPTXRVCFPMMA-SXOMAYOGSA-N 476.617 4.392 0 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JIAA CCN1CCC[C@H](CN(C)c2cc(Nc3ccc(F)cc3OC)ncn2)[C@@H]1c1cnn(C)c1 1875334896 JMDVIJMSTYWSJF-MZNJEOGPSA-N 453.566 4.011 0 50 JIAA Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)c(=O)n(-c2ccccc2)n1C 919608 OZUYTOHEESBMNH-CRAIPNDOSA-N 486.454 4.187 0 50 JIAA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1122571 PRGCIOUFXTVETI-UHFFFAOYSA-N 475.463 4.470 0 50 JIAA CC(C)CC[C@@]1(C2CCN(C(=O)CCc3cccs3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11913137 ZBGFYJGZWRJOMY-SANMLTNESA-N 482.650 4.241 0 50 JIAA Cc1ncc2c(c1CNS(=O)(=O)c1ccsc1)CCN(C(=O)c1ccc3ccccc3c1)C2 12024090 YABDVIULKDZZNW-UHFFFAOYSA-N 477.611 4.282 0 50 JIAA Cc1csc([C@H](C)N(C)C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)n1 12037974 VIUCTJQIIUMTLP-FPTDNZKUSA-N 479.524 4.239 0 50 JIAA COc1ccc(OC)c(C(=O)N(Cc2cccc(OC3CCCC3)c2)[C@H]2CCCCNC2=O)c1 12041242 FIAQXFUSVSAGFX-DEOSSOPVSA-N 466.578 4.336 0 50 JIAA O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@H](NCCc1cccnc1)CC3 12149532 IJINNULZPSTFDA-LJQANCHMSA-N 465.022 4.439 0 50 JIAA O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3cnn(-c4ccccc4)c3)CC2)[C@H]1O 12159900 FMJKCDFMOBYKTP-IHLOFXLRSA-N 492.623 4.181 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190234 YIFQSPOBXMGWIC-CRICUBBOSA-N 465.550 4.089 0 50 JIAA C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 12384136 ICOHPFWDUVZEQJ-FDJWOJMMSA-N 475.928 4.244 0 50 JIAA CCCc1nc2cccnc2n1C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14982927 GSSSATWYBGAUEX-UHFFFAOYSA-N 452.502 4.428 0 50 JIAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 14993931 APZMQYDESKJAEE-HSZRJFAPSA-N 460.509 4.269 0 50 JIAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)o1 19800293 GTJIFPKPFXZTAY-LBPRGKRZSA-N 471.591 4.455 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 64053369 ZQPRANCSUFDMIT-RUZDIDTESA-N 474.630 4.097 0 50 JIAA CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(O)(c4ccccc43)[C@H]2C1=O 250247411 UJBFAYBHZXUHBZ-QFKVYABISA-N 499.876 4.101 0 50 JIAA CC(=O)N1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)CC1 253415726 NEDLBMSWPCJJHN-HGMDASCUSA-N 468.648 4.097 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 299764114 SQWBIKCQZDJSLB-ZBFHGGJFSA-N 482.631 4.237 0 50 JIAA C[C@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)Oc1cccc(F)c1 1216222985 AAFSKXXRHCGLDI-CRAIPNDOSA-N 458.534 4.192 0 50 JIAA Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1oc(S(N)(=O)=O)cc1C 1875334111 YOKIPYMGCJGTAH-UHFFFAOYSA-N 481.452 4.067 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2cccc(Cl)c2)cc1 1145321 KWDHIFCAYUXCMF-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 1185086 AZKQTBJUEMSIGL-JOCHJYFZSA-N 463.534 4.365 0 50 JIAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2851161 PFNLAPKWDBTTND-UHFFFAOYSA-N 472.950 4.406 0 50 JIAA O=C1c2cccc3cccc(c23)C(=O)N1CCSc1nc(=O)c2c3c(sc2[nH]1)CCCC3 6142219 WLIXFYVOSKYZHQ-UHFFFAOYSA-N 461.568 4.405 0 50 JIAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1 12332719 AMURXFXPHJZKFQ-RUZDIDTESA-N 468.557 4.173 0 50 JIAA COc1ccc2ccccc2c1CNC1CCN(c2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)CC1 12454477 XJIUHUHRYCMWRN-QFIPXVFZSA-N 487.644 4.452 0 50 JIAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)N(Cc3cccc(Cl)c3)C2)cc1 14881534 NWAXOKMPPOIIHN-GGAORHGYSA-N 487.025 4.434 0 50 JIAA Cc1nc2ccccn2c1-c1nnc2sc(-c3ccc(I)cc3)nn12 227142900 RHGUDTPMCOBMCY-UHFFFAOYSA-N 458.288 4.081 0 50 JIAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 299764111 SQWBIKCQZDJSLB-GDBMZVCRSA-N 482.631 4.237 0 50 JIAA COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1 1875309275 DAUHXMHLKYMDNE-NLFFAJNJSA-N 470.569 4.174 0 50 JIAA CN(C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1cc(Br)cc(C(F)(F)F)c1 1875317942 HBFYHUNWFNNSFP-AWEZNQCLSA-N 455.274 4.479 0 50 JIAA CCc1c(C(=O)N[C@@H](C)[C@H](OC)c2ccc(Br)cc2)nnn1Cc1ccc(F)cc1 1875337237 UQJCEUOGEJAUBJ-QKKBWIMNSA-N 475.362 4.296 0 50 JIAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccoc3)cnc2n1CCc1ccccc1 2356096831 BZPDZFIOUYGHHD-FQEVSTJZSA-N 488.544 4.246 0 50 JIAA CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C(=O)OCC)c1C 2218806 ZSUFDFYSSLKYMS-UHFFFAOYSA-N 454.957 4.190 0 50 JIAA Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2cccc(F)c2)cc1 9380775 FWCBAFCKMFIIHL-QHCPKHFHSA-N 487.578 4.046 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC(c3ccccc3)CC2)CC(=O)N(Cc2cccnc2)C1=O 11786609 YXTFXBCCBQJUMP-PMERELPUSA-N 481.596 4.383 0 50 JIAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 11839535 CXNKAPYOUSAZNS-HSZRJFAPSA-N 486.559 4.344 0 50 JIAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1OC 11871671 LTHYHQCLNPGZBR-VWLOTQADSA-N 490.648 4.341 0 50 JIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)c2ccnc(Cl)c2)CC1 12202932 RKQUQDNYXXJBAX-UHFFFAOYSA-N 451.958 4.370 0 50 JIAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12244988 CTBHJVZZXITBNZ-VWLOTQADSA-N 474.605 4.426 0 50 JIAA COC(=O)c1ccc(CNC(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)cc1 12570811 VNQRYNUKTCTDSA-LJAQVGFWSA-N 470.569 4.428 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](NCc1nc(-c3ccccc3)cs1)CC2 14533536 QNEYSMTUJNRBGM-OAQYLSRUSA-N 471.630 4.463 0 50 JIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(C1CCSCC1)CC2 14732083 GKJORFQZZIDABM-UHFFFAOYSA-N 481.662 4.371 0 50 JIAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N23)cc1 16042313 GUESBUKSRGKTOU-SQHAQQRYSA-N 469.516 4.201 0 50 JIAA biogenic COc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 16677593 ITAZFAREMMQTPO-QHCPKHFHSA-N 459.571 4.269 0 50 JIAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Cl 239165281 NVADWSBNDSMZMX-DIPHUWLNSA-N 460.961 4.251 0 50 JIAA COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)C(C)(C)C)[C@@H]3C2=O)sc(C)c1C 245310307 ICVOBUZHHHQLHR-DOIPELPJSA-N 492.597 4.282 0 50 JIAA CC(C)CC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)C1 299772289 VLGZRCJKBFXATP-UZTOHYMASA-N 470.585 4.009 0 50 JIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(c5n[nH]c(-c6ccccc6)n5)CC4)c3)cc21 475232924 NQCXAUOAPUVFAY-UHFFFAOYSA-N 479.544 4.146 0 50 JIAA CN(C)[C@@H]1CCN(c2ccc(NC(=O)[C@@H]3CCC(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)nc2)C1 1875326070 ZDMVFFBXWVBYDJ-WWPJHQMMSA-N 497.643 4.341 0 50 JIAA COCC1=CCN(c2nnc(-c3nnc(O)c4ccccc34)n2CCCc2c[nH]c3ccccc23)CC1 1875333283 MCMSHRUGYFWSSK-UHFFFAOYSA-N 495.587 4.491 0 50 JIAA CC(=O)N[C@H](CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 2325877238 MYSRJMXUWKYMTJ-GOSISDBHSA-N 456.848 4.040 0 50 JIAA COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@H]3C1)c1ccccc1S2 983745 PHIBDVLPQXJYJA-SFHVURJKSA-N 452.580 4.164 0 50 JIAA COC(=O)[C@](NC(=O)c1cccc(C)c1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2190729 CXTTZTWBZVKEQC-QGZVFWFLSA-N 450.335 4.167 0 50 JIAA Cc1ccc(OCC(=O)NCc2cccc(CNC(=O)COc3ccc(C)c(C)c3)c2)cc1C 2994863 BFDKPZFAJBOBPZ-UHFFFAOYSA-N 460.574 4.311 0 50 JIAA CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 9304315 CNJABRHJSCBJQC-UHFFFAOYSA-N 491.976 4.401 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN([C@@H](C)Cc1ccccc1F)CC2 14531160 VMUZFYHBZDMWTI-NRFANRHFSA-N 467.585 4.092 0 50 JIAA CCOC(=O)c1c(N2C(=O)C[C@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CC[C@H](C)C2 19880955 GWYPMFWMYKKZKK-SJCJKPOMSA-N 473.572 4.172 0 50 JIAA COc1cccc(-c2noc(C3CN(S(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)C3)n2)c1 227155154 VFLMQFDUERMGES-UHFFFAOYSA-N 474.753 4.494 0 50 JIAA O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1)C1=COCCO1 229350903 YPLMJCKXJJKBRS-KJBYIQSCSA-N 458.514 4.241 0 50 JIAA O=C(OCc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239165222 NSJSPEGJFAYTIW-BCHPXOQXSA-N 461.945 4.048 0 50 JIAA O=C(CSc1ccccn1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1 299772132 YPNKTKYCOZXWRW-UHFFFAOYSA-N 451.617 4.215 0 50 JIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)Nc4ccc5c(c4)CCN5C(=O)c4cccnc4)c3)cc21 475231308 JGUMQSOWDKPLTG-UHFFFAOYSA-N 490.523 4.191 0 50 JIAA COCCn1cc(CC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775942473 QHOXKONFYDNHBU-VWLOTQADSA-N 481.596 4.386 0 50 JIAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCOCC3)no2)cc1OC 1775975402 IFVNEOKTOZYFEX-HSZRJFAPSA-N 479.577 4.286 0 50 JIAA O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 665972 PZFBZWFNJKOGBC-UHFFFAOYSA-N 498.048 4.100 0 50 JIAA CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)cc1 779407 RRPJZGLACVEXCO-UHFFFAOYSA-N 458.587 4.436 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 829951 KHWCVJRQHMMWNB-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(CS[C@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)Nc1ccc(Cl)cc1 2826460 JYJJEOHBJGMBKM-HNNXBMFYSA-N 458.845 4.242 0 50 JIAA biogenic COC(=O)c1c(NC(=S)NCc2ccc(Cl)c(Cl)c2)sc(C(=O)N(C)C)c1C 2853887 TVGOMUPHLBBREX-UHFFFAOYSA-N 460.408 4.338 0 50 JIAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 11789723 PTAVHJLKMZMXQO-IBGZPJMESA-N 495.583 4.012 0 50 JIAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1 11816203 DPNHSFIUFTVHBI-HXUWFJFHSA-N 489.597 4.360 0 50 JIAA COc1ccc(F)c(C[C@@]2(CCC(=O)NCc3cccc(OC(F)(F)F)c3)CCC(=O)N2)c1 12098319 JAZCAPCPFKXCPK-JOCHJYFZSA-N 468.447 4.021 0 50 JIAA O=C(NCCCc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12152458 JOMQAZRTBJDGSX-UHFFFAOYSA-N 450.546 4.063 0 50 JIAA C[C@H]1CN(Cc2ccc3c(c2)CN(C2CCN(CCc4ccccc4)CC2)CCO3)C[C@@H](C)O1 12158128 KPYWLVYGAMUKDW-PSWAGMNNSA-N 463.666 4.197 0 50 JIAA COCc1c(C(=O)NCc2ccc(OC)cc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12331540 VKTFYQKCLJRNES-UHFFFAOYSA-N 463.563 4.093 0 50 JIAA CC(C)c1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)cnn1-c1nccc(-c2ccco2)n1 14972245 QZFWLOBPZJORHR-UHFFFAOYSA-N 492.624 4.201 0 50 JIAA O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1ccc(Br)cc1 100288985 LFPYUZZNQUMRID-HNNXBMFYSA-N 453.745 4.106 0 50 JIAA COC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(Cl)cc1 101910605 CDMNCMRAXNJVAA-PZDALLCQSA-N 451.700 4.413 0 50 JIAA O=C(c1[nH]nc2c1CCCC2)N(Cc1ccc(OCCN2CCCCC2)cc1)Cc1ccccn1 299791895 DIRHGDDZOMAYJK-UHFFFAOYSA-N 473.621 4.391 0 50 JIAA O=C(N[C@@H](CCO)c1cccs1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862358 RAUFPDMZWQXNCF-QHCPKHFHSA-N 469.570 4.457 0 50 JIAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCOCC2)cc1Cl 1137092 SZRLNRBMMZNPHJ-PMACEKPBSA-N 497.979 4.343 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(Cl)c2)n1C 2867016 CKPZXZXJVNVIOM-UHFFFAOYSA-N 494.404 4.351 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(F)cc3F)CC2)[C@H]1OCc1ccccn1 11911281 PRTHIJWTFJDYNM-FTJBHMTQSA-N 491.538 4.310 0 50 JIAA Cc1cnc(-n2ncc(C(=O)N3CCN(c4ccccc4O)CC3)c2C2CC2)nc1-c1cccs1 12151727 KHFWXSQTMIISFB-UHFFFAOYSA-N 486.601 4.245 0 50 JIAA COc1cc([C@@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1ccccc1Cl 12419541 QJTGLJAXSAVQLS-HNNXBMFYSA-N 467.934 4.471 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 12456725 MRRNPYDEWLUQBR-UHFFFAOYSA-N 492.664 4.086 0 50 JIAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NC[C@H]3CC=CCC3)cnc21 14540818 QCXRCRUXMGKQME-INIZCTEOSA-N 452.511 4.083 0 50 JIAA CCOC(=O)N1CCN(Cc2cccc(OC3CCN(C(=O)c4ccc(C)s4)CC3)c2)CC1 14879063 DAZRKYUNNYQRSN-UHFFFAOYSA-N 471.623 4.014 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2cccc(F)c2)C4)c1 20994887 ROUVCWUPHINPCC-FQEVSTJZSA-N 463.578 4.344 0 50 JIAA O=C1CC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccc2ccccc2c1 23361515 WOYYVBVINNPRIA-SANMLTNESA-N 471.601 4.267 0 50 JIAA O=C(OCc1csc(Cc2ccccc2)n1)C1CCN(C(=O)CCOc2ccccc2)CC1 919562386 BAVFXEJFHNVCDC-UHFFFAOYSA-N 464.587 4.485 0 50 JIAA CC[C@@H](C(=O)NCCNC(=S)N[C@H]1CCc2ccccc21)c1ccc(Br)cc1 2325861863 AQABCNMGPOFNHA-QUCCMNQESA-N 460.441 4.211 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 707229 WQUHMQWAWKHDAH-QFXXMJIKSA-N 490.606 4.022 0 50 JIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)n1 898254 CYQSIUMKXXNTJT-UHFFFAOYSA-N 483.937 4.455 0 50 JIAA COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1 1124535 BUEWVZNGPFMBOW-OAHLLOKOSA-N 467.576 4.431 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(Cl)cc2)cc1 1154811 CJKTWKLJABGQJB-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA COc1cc(NC(=O)c2cccc(OC)c2OC)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2802582 IGQCNEGSCDQYAR-UHFFFAOYSA-N 461.923 4.451 0 50 JIAA CCN(CC)C(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 2835140 IVOMZLNWLXBXHR-UHFFFAOYSA-N 473.820 4.162 0 50 JIAA CCc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 2867327 DPXCSIXKLJLSSJ-UHFFFAOYSA-N 475.463 4.371 0 50 JIAA CCN(CC)CCn1c(NC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)nc2ccccc21 6244443 JLYYYTUFOFQRDV-UHFFFAOYSA-N 478.618 4.334 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O 11787126 WBKFWYUPOQVZSB-AZUAARDMSA-N 488.613 4.375 0 50 JIAA CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11814701 LFTMKNJRZKLVKR-NDEPHWFRSA-N 492.627 4.430 0 50 JIAA Cc1c(C(=O)N2CCCC[C@@H]2CO)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12078261 ZHRXYDGWTXANNX-HXUWFJFHSA-N 480.634 4.147 0 50 JIAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(C(=O)c3csc4c3CCCC4)CC2)N1 12165153 CCTXAVRYCCFADQ-SANMLTNESA-N 465.619 4.080 0 50 JIAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)/C=C/c3cccs3)C2)c1)Cc1cnn(C)c1 12193421 QRLRBJQXVDSTQQ-NELJVSICSA-N 464.635 4.444 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2ccsc2)cc2nc(-c3ccccc3)n(C)c12 14882133 RSJPXIXPNLDFAG-INIZCTEOSA-N 462.575 4.248 0 50 JIAA Cc1ccsc1C(=O)N(CCCN1CCCC1=O)Cc1cc2ccc(F)cc2nc1N(C)C 19839372 YRCYQEPJDWSRFC-UHFFFAOYSA-N 468.598 4.465 0 50 JIAA COc1cc(C)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 19942816 DMZRBEYZLCWAIK-UHFFFAOYSA-N 450.604 4.408 0 50 JIAA CS(=O)(=O)Nc1cc(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)c2c(c1)ncn2CCc1ccccc1 299797541 OETMKUFJQOFMLW-CVFDLSLPSA-N 492.645 4.301 0 50 JIAA COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c(OC)c1OC 727713282 CHNXKXMCUYYEDQ-HSZRJFAPSA-N 461.514 4.139 0 50 JIAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 836753 GRLPTCUOQVXKKD-KRWDZBQOSA-N 473.813 4.366 0 50 JIAA CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 1115444 ACQYKBGOOZZVIX-GOSISDBHSA-N 451.596 4.445 0 50 JIAA O=C(Nc1ccc(I)cc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 1162806 ZXXOVEJIEQLEQF-UHFFFAOYSA-N 468.722 4.436 0 50 JIAA Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1 1626087 LRPFTPYFADHGQJ-UHFFFAOYSA-N 462.691 4.229 0 50 JIAA Cc1cc(I)ccc1NC(=O)CSc1nnc(Cc2ccccc2)n1C 2836763 SEYBWDDEPJVVBQ-UHFFFAOYSA-N 478.359 4.050 0 50 JIAA CCC[C@@H](C)NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 2850871 OSMSZFCVURMSIR-QGZVFWFLSA-N 450.626 4.307 0 50 JIAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(Br)cc2)n1C 8828884 VNSLARAHMLSHGX-UHFFFAOYSA-N 459.369 4.042 0 50 JIAA O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 8970849 PHWXZOUICNSUOU-DEOSSOPVSA-N 479.527 4.077 0 50 JIAA CC(=O)Nc1cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)cc2ncn(CCc3ccccn3)c12 11786353 QFABEALGHCADGA-NRFANRHFSA-N 471.439 4.259 0 50 JIAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC([C@@H](O)c2cccs2)CC1 11814609 XVUCHDWVNKHGAM-XNMGPUDCSA-N 498.620 4.189 0 50 JIAA CCN(CC)CCN1C(=O)CC[C@@H]2CN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC[C@@H]21 11881288 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456.590 4.053 0 50 JIAA COc1ccccc1-c1nc2sc(=Cc3ccc(-c4ccc(Br)cc4)o3)c(=O)n2n1 254568774 GABIMHWJSJMLOD-UHFFFAOYSA-N 480.343 4.397 0 50 JIAA O=S(=O)(NCc1ccc(Cl)cc1)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1 263640001 SETGTEDNSURWFM-UHFFFAOYSA-N 451.257 4.071 0 50 JIAA C[C@H]1Cc2ccccc2N1C1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1 917343390 QMCVRTJJJQCEKU-WRGVRERRSA-N 496.611 4.049 0 50 JIAA O=C(Nn1c(COc2ccccc2)nc2ccccc2c1=O)c1ccc(Br)cc1 1157691 CIKFWRDBAULGHG-UHFFFAOYSA-N 450.292 4.122 0 50 JIAA O=C(Cc1ccc(N2CCNC2=O)cc1)NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1 11910067 TZVCHXAAGOBNBQ-UHFFFAOYSA-N 478.984 4.026 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2cccc(OCCO)c2)CC1 12164597 FWAQACWCVXADEL-LJAQVGFWSA-N 494.655 4.194 0 50 JIAA CN(Cc1cc(-c2ccccc2)on1)[C@@H]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 14746414 FUWBMNULJVDQSI-XMMPIXPASA-N 481.600 4.263 0 50 JIAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1CCN(CCO)CC1 19908818 WRHDRDKHVCODEV-SANMLTNESA-N 469.629 4.255 0 50 JIAA COc1cccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)cc3)C(=O)O2)c1 22364263 XWOOCWXWMMWAAF-BKUYFWCQSA-N 469.902 4.461 0 50 JIAA Cc1cc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C(C)C)c(C)c3)CC2)ccc1C(C)C 22942209 ODMCENJBMASFNK-UIOOFZCWSA-N 498.708 4.347 0 50 JIAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5Cl)CC4)c3CO2)cc1 169758926 RADGWKNUFFLSRO-XMMPIXPASA-N 493.007 4.285 0 50 JIAA CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@H]4C[C@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 253501808 WENNXORDXYGDTP-ASGHPKDBSA-N 490.725 4.437 0 50 JIAA O=C(Nc1cccc(C[S@](=O)C2CCOCC2)c1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1 1875328203 FIOMCHRZWNNHDT-YTTGMZPUSA-N 450.564 4.029 0 50 JIAA Cc1cc(C(F)(F)Cl)n2nc(-c3nc(CCOC(C)C)nn3[C@@H]3CCOC3(C)C)cc2n1 1875348385 OYTDCCIWAAYOGP-OAHLLOKOSA-N 468.936 4.292 0 50 JIAA C[C@H](C(=O)N1CC[C@@H](N(C)C(=O)c2ccc(F)c(CO)c2)C1)c1c(Cl)cccc1Cl 2325827764 PRWRFHYTGQPVSU-XJKSGUPXSA-N 453.341 4.101 0 50 JIAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc(Br)cc1 990251 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O=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)(Cc2cccc3ccccc23)N1 12038757 IKCMRIOCRYOUBQ-OUTSHDOLSA-N 469.585 4.328 0 50 JIAA CCN1CCN(C(=O)c2ccc(N3CCC(NCCc4ccc(C(F)(F)F)cc4)CC3)cc2)CC1 12099894 ILMJTGNDRUCZIO-UHFFFAOYSA-N 488.598 4.284 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2cn4ccsc4n2)O3)c1 12151127 DMKNCWHSWGYHBI-SFHVURJKSA-N 483.977 4.396 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)/C=C/C(C)C)C2)n1 12184464 FKFRYFORNWWKHP-PMQIGOLDSA-N 457.571 4.466 0 50 JIAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCC[C@@H](OCc4ccccc4)C3)CCC(=O)N2)c1 12245685 MHMCTGAXLKEQLR-KCWPFWIISA-N 468.569 4.014 0 50 JIAA COc1ccc(CN(Cc2cccnc2)C(=O)Cc2ccc(F)cc2)cc1OC[C@@H]1CCOC1 14880390 IHBLPGXKSDKYCE-HSZRJFAPSA-N 464.537 4.416 0 50 JIAA O=C([C@@H]1CC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2)N1CCN(Cc2ccccc2)CC1 14996759 AYARFIMYWYNMBX-ZFPFZJSRSA-N 475.677 4.176 0 50 JIAA CN(C)CC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 15070189 LUDMKYMLCQNKGC-QHCPKHFHSA-N 465.569 4.055 0 50 JIAA COc1ccc(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC 39959766 ZGOFWUMBCCURJY-SFHVURJKSA-N 461.514 4.486 0 50 JIAA CSc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758695 XNZRWSPBMIQKJN-XMMPIXPASA-N 490.629 4.045 0 50 JIAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[C@H](c5ccccc5)C[C@H]43)C2=O)cc1 230108313 QTUZRAUXMNMSGL-INOZPUMWSA-N 481.552 4.273 0 50 JIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]12 248342139 XJVIMQRMQYEWSQ-MMACOIQUSA-N 482.330 4.190 0 50 JIAA CCc1c(C(=O)N[C@@H](C)[C@@H](OC)c2ccc(Br)cc2)nnn1Cc1ccc(F)cc1 1875337236 UQJCEUOGEJAUBJ-LHSJRXKWSA-N 475.362 4.296 0 50 JIAA O=C([C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@H]1c1cc(F)cc(F)c1F 2325877132 JYZXZJYQMSBMTD-SFYKDHMMSA-N 464.484 4.497 0 50 JIAA O=C(Nc1ccc(O)cc1)c1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4)cc3C2=O)c1 844874 NOZZSIIWICZIHQ-UHFFFAOYSA-N 493.475 4.403 0 50 JIAA CN(c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1)S(=O)(=O)c1ccccc1 1136614 ZQSBWBGTQTZCAK-UHFFFAOYSA-N 464.572 4.206 0 50 JIAA COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(Cl)cn4)c2=O)C(=O)CC(C)(C)C3)cc1 1151203 XEWREPKJOYIODB-UHFFFAOYSA-N 451.910 4.302 0 50 JIAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@@H](C(C)C)OC3 1247466 FQZKIBYIBOJLNI-SFHVURJKSA-N 472.632 4.453 0 50 JIAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(I)c1 1311841 QXGDCPAUVXMNMI-UHFFFAOYSA-N 476.236 4.399 0 50 JIAA COc1ccccc1N(C[C@@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccc(C)cc1 2202421 VJROKFPJBJOUOA-QFIPXVFZSA-N 462.656 4.174 0 50 JIAA Cc1c(C(c2ccc(O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4020822 XBFWCSIVKKEABP-UHFFFAOYSA-N 480.568 4.168 0 50 JIAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1OC 9553744 XECVJQALBJGKFR-VWLOTQADSA-N 496.357 4.474 0 50 JIAA Cc1nonc1CN(C)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11996379 UEMPOOJCJCMSDW-UHFFFAOYSA-N 458.522 4.367 0 50 JIAA COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OC(C)C 16193583 XWNZGBBNLISXPT-MHWRWJLKSA-N 478.286 4.184 0 50 JIAA C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C 147059673 IQNVEOMHJHBNHC-UHFFFAOYSA-N 485.592 4.499 0 50 JIAA in-vitro CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1 223331459 ZUMNJDGBYXHASJ-UHFFFAOYSA-N 452.454 4.203 0 50 JIAA in-vitro CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239235678 WMLQANMTBYRRIU-FOZARLDVSA-N 470.525 4.062 0 50 JIAA CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC 245285425 XENMXNXHQDFLNU-XHRGMSINSA-N 470.635 4.461 0 50 JIAA CCOc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O 263586239 RPSXRROBQGVTGB-HSZRJFAPSA-N 489.572 4.133 0 50 JIAA biogenic COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 653134 BDUOZYIVOCQVLB-UHFFFAOYSA-N 487.965 4.141 0 50 JIAA CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccccc2)S1 2201772 BEINOCSYNIDIRQ-QFIPXVFZSA-N 455.561 4.386 0 50 JIAA NS(=O)(=O)c1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c(Cl)cc1Cl 2763450 ACLHKBJBENJCIH-UHFFFAOYSA-N 494.187 4.445 0 50 JIAA COC(=O)c1sc2cc(NC(=S)N3CCN(C(=O)c4ccco4)CC3)ccc2c1Cl 2858107 SJNBHZISBJQRET-UHFFFAOYSA-N 463.968 4.089 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1ccc(Cl)cc1 2859328 ALIRTEKTOIGIJS-UHFFFAOYSA-N 471.406 4.300 0 50 JIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)Cc3ccccc3F)CC2)[C@H]1OCc1ccncc1 11785787 FQTVJMCGCUSXIW-IZLXSDGUSA-N 487.575 4.100 0 50 JIAA COc1ccccc1[C@@H]1CN(CC(=O)N(C)C[C@@H]2CCN(CC(C)C)C2)Cc2ccccc2O1 11841390 KTMOLJJWWDOPEM-CUNXSJBXSA-N 465.638 4.067 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3n[nH]c4c3CCCC4)CCC(=O)N2)c2ccccc12 11880844 LXRYHWVSUSDSDM-NDEPHWFRSA-N 474.605 4.080 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)N2CCc3ccccc3C2)c1=O 12163344 AYILKVOJEJWZBC-DEOSSOPVSA-N 491.632 4.069 0 50 JIAA CSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 12190485 DHWZQYMTJCQPJG-UZLBHIALSA-N 466.525 4.050 0 50 JIAA CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(-c2ccc(C)cc2)c1=O 13766351 RIZZATZNPJPIDL-UHFFFAOYSA-N 452.561 4.149 0 50 JIAA O=C([C@@H]1CC=CCC1)N1CCc2c(cc(-c3ccc(F)cc3F)c(=O)n2Cc2ccccn2)C1 14534198 UJIQVCIQJFALKC-GOSISDBHSA-N 461.512 4.478 0 50 JIAA CN(Cc1ccccc1)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14992887 KUJJMNHMRJHIRB-HSZRJFAPSA-N 479.621 4.142 0 50 JIAA Cc1ccc([C@H]2Cc3c(C(=O)N(C)C[C@@H]4COCCO4)c(=O)cc(C)n3-c3ccccc3S2)s1 14994774 KBKOUQAOJSZGGJ-HOYKHHGWSA-N 496.654 4.393 0 50 JIAA CSc1ccc(C[C@]2(CCC(=O)N[C@@H](c3cccnc3)C(F)(F)F)CCC(=O)N2)cc1 15000593 KWCSFJLEVYRIFB-SFTDATJTSA-N 451.514 4.195 0 50 JIAA Cc1cccc(-n2c(S)nc(=O)c3c(C(=O)O)cc(-c4ccc(OC(F)F)cc4)nc32)c1 20615702 DUCGRZMQEKTUNR-UHFFFAOYSA-N 455.442 4.344 0 50 JIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 136347837 OGAOLOLMINWSED-YTFSRNRJSA-N 460.461 4.054 0 50 JIAA COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)ncc(C(=O)OC)c1O 252508562 XOYUYYWVOPVSIV-AWEZNQCLSA-N 459.539 4.275 0 50 JIAA O=C(NC[C@H](CO)Cc1ccc(C(F)(F)F)cc1)c1ccc(=O)n(Cc2ccccc2Cl)c1 1875279425 DHDBYFVIPMTUOV-QGZVFWFLSA-N 478.898 4.150 0 50 JIAA CCc1nc2c(C)csc2c(=NC[C@H]2[C@@H]3CN(C(=O)C45CC6CC(CC(C6)C4)C5)C[C@H]23)[nH]1 1875337924 JKXVVVAFDKFVQV-LHKADQOTSA-N 450.652 4.317 0 50 JIAA COc1cccc(C[C@H](NC(=O)C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2cccc(OC)c2)c1 1875350231 FRBWDPLQLLBJFD-UIOOFZCWSA-N 498.583 4.344 0 50 JIAA C[C@@H](NCCCNC(=O)c1cccc(Br)c1)C(=O)Nc1ccc(Cl)cc1Cl 2325701267 SQAWBTOYOQUZLB-GFCCVEGCSA-N 473.198 4.493 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 879274 GVUZALPNSCRAJG-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 972363 UFIPDNBOXWNIAZ-UHFFFAOYSA-N 484.574 4.245 0 50 JIAA CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc(C(=O)Nc2ccccc2)c1C 2191902 AEBQVUMBCJRPHE-GOSISDBHSA-N 462.421 4.299 0 50 JIAA Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccco3)ccc2OC(=O)c2ccco2)cc1 2810603 WZNOHZMMEGQISW-UHFFFAOYSA-N 452.440 4.452 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)N(C)C[C@@H]3Cc4ccccc4O3)CCC(=O)N2)c2ccccc12 11998042 QMWNSCMNHYIVAN-ZTOMLWHTSA-N 472.585 4.282 0 50 JIAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCCn3ccc4ccccc43)CC2)cc1 12149158 JXNYDJBAWUKDLO-UHFFFAOYSA-N 453.590 4.225 0 50 JIAA COCC(=O)Nc1cc(C(=O)N(C)CCOc2ccc(C)cc2)cc2nc(-c3ccccc3)n(C)c12 12160764 YBRVQZIXWLRBNN-UHFFFAOYSA-N 486.572 4.285 0 50 JIAA Cc1ccc(C[C@]2(CCC(=O)N(C)CCc3nc4cc(Cl)ccc4[nH]3)CCC(=O)N2)cc1 12242473 SARKGCNRWDGPIN-RUZDIDTESA-N 452.986 4.197 0 50 JIAA Cc1c(C(=O)N2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)sc2ncnc(N3CCCCCC3)c12 14986831 SSKHVSOWAPLAAX-HDICACEKSA-N 471.671 4.094 0 50 JIAA Cc1ccsc1C(=O)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 15002477 OMBXTMCXKJXXJL-UHFFFAOYSA-N 476.646 4.457 0 50 JIAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1 16189171 IHIGGMLZXGXGNU-UHFFFAOYSA-N 459.546 4.056 0 50 JIAA CC(C)C[C@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18164763 XGVPQOZZWLTRQO-IQTFSTCVSA-N 456.586 4.306 0 50 JIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cnn(-c2ccccc2OC)c1)C3 20599917 QROWNEUQQRSFHY-SFHVURJKSA-N 463.607 4.100 0 50 JIAA COc1cc([C@@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253470728 BMZNBVVZUUBWTG-MRXNPFEDSA-N 457.866 4.205 0 50 JIAA C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCC(CN5C(=O)c6ccccc6C5=O)CC4)cc3c2C1 1319301383 SISFZPSAVINUBG-KRWDZBQOSA-N 455.558 4.441 0 50 JIAA C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)COCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C 2325707855 JWWFOASKDXXKTG-QZTJIDSGSA-N 470.573 4.257 0 50 JIAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@@H]3CCN(C(=O)c4cnc5ccccc5c4C)C3)C2)c1 2325818074 YLGUCMWIYGZJCS-DHIUTWEWSA-N 456.590 4.190 0 50 JIAA CCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 706810 VDOBZTXBOMKGME-UHFFFAOYSA-N 452.381 4.438 0 50 JIAA biogenic O=C1C=CC(=O)N1c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(N4C(=O)C=CC4=O)cc3)n2)cc1 842483 YMDAFTJGFUOOKN-UHFFFAOYSA-N 498.498 4.336 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc(C)c1C 968810 VQWBIAKVIOPXHX-UHFFFAOYSA-N 464.609 4.359 0 50 JIAA O=C(NCc1ccc(-n2cccn2)cc1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 1009159 RSOFCQMUMSSBBA-PKOBYXMFSA-N 456.428 4.252 0 50 JIAA COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 1128073 WNBNYXMYXRQBRN-UHFFFAOYSA-N 452.532 4.452 0 50 JIAA CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC 2840954 PYVHLWVDTQJAJX-UHFFFAOYSA-N 457.987 4.175 0 50 JIAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2855903 LPJJIXCVFGDFBQ-UHFFFAOYSA-N 463.559 4.003 0 50 JIAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCCCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 4142108 ZHTZWVMZNGEMCV-OFVILXPXSA-N 452.551 4.209 0 50 JIAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8454875 FXRDNYNLKRYDIY-RQLGBQGVSA-N 489.984 4.429 0 50 JIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CCc2ccc4c(c2)OCO4)O3)n1 11998357 DYKKLOSUBFDLBB-KRWDZBQOSA-N 483.977 4.300 0 50 JIAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)c2cccs2)CC3)c1 12020091 NMFSUTJLIJMFQR-FQEVSTJZSA-N 465.623 4.172 0 50 JIAA Cn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)C[C@H]2c1ccc(OCc2ccccc2)cc1 12427742 VHZKFAVOKKYWQC-FQEVSTJZSA-N 450.498 4.239 0 50 JIAA COc1cccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]32)c1 14957975 JINJSDAYIMRLPL-KNQAVFIVSA-N 460.496 4.410 0 50 JIAA Cn1c(C2CCC2)nc2cc(C(=O)N3CCC(c4ccncc4)CC3)cc(NC(=O)[C@@H]3CCCO3)c21 15002798 VFWMVVVHCVVFDA-DEOSSOPVSA-N 487.604 4.373 0 50 JIAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N(CCO)Cc2ccccc2)C4)cc1 20138022 WIYFNPMMGVANAA-JOCHJYFZSA-N 459.615 4.167 0 50 JIAA O=C(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)c1ccc(C(F)(F)F)cc1 20774197 NOFAUJXIRLFFQV-UHFFFAOYSA-N 499.537 4.017 0 50 JIAA CN1CCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22795427 AAEQQXGDRKJWJW-MRXNPFEDSA-N 464.378 4.400 0 50 JIAA COc1ccc(N2C(=O)C[C@@H](N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 22808704 YIDQOWMKMOMVDV-XNMGPUDCSA-N 490.003 4.388 0 50 JIAA CCOC(=O)C1CCN([C@H](c2ccc(C)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852368 QURCIMNIERXITO-LJQANCHMSA-N 466.563 4.429 0 50 JIAA CCCC[C@H](CC)C(=O)NCCCN1CCN(CCCNC(=O)[C@H](CC)CCCC)CC1 22876418 CCXXXAZPHJPDFJ-PSWAGMNNSA-N 452.728 4.049 0 50 JIAA Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 95550949 SIXVRXARNAVBTC-UHFFFAOYSA-N 451.452 4.368 0 50 JIAA in-vitro COC(=O)c1ccc(N2C(=O)C[C@@H](N(Cc3ccccc3)C(=S)Nc3ccc(F)cc3)C2=O)cc1 100607829 AEBTWGVYMIIKOR-JOCHJYFZSA-N 491.544 4.143 0 50 JIAA COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 248101236 JUMTXTZRKUGVDT-ZVVDCOBXSA-N 456.608 4.383 0 50 JIAA CCOc1ccc(-c2nnc(-c3cccc(S(=O)(=O)N4CCCC[C@H]4C)c3)o2)cc1OC 1325765517 WQZVKWITFHHVJQ-MRXNPFEDSA-N 457.552 4.374 0 50 JIAA CC[C@@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1ccc(Cl)cc1 1875258724 WVZYOBUSRODSKO-JOCHJYFZSA-N 479.046 4.328 0 50 JIAA O=C(OCc1ccccc1)N1CCC2(CC1)CCN2C[C@H](O)COc1cccc(C(F)(F)F)c1 1875320221 LPUVCZUUQOQJJE-NRFANRHFSA-N 478.511 4.322 0 50 JIAA Cc1c(CN(C)C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)cnn1C 655405 CZMMVEPYUPQUMD-UHFFFAOYSA-N 468.892 4.444 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1Cl 2890778 PFZFWXGOVJLOLE-UHFFFAOYSA-N 466.968 4.259 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1 2978482 SNWCMSXZPOCRGS-UHFFFAOYSA-N 489.391 4.433 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1 2992982 XNKIIODBTQDMJD-UHFFFAOYSA-N 452.157 4.161 0 50 JIAA COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c(OC)c1 3612129 FIHJPKJXLPIFAA-UHFFFAOYSA-N 454.548 4.384 0 50 JIAA CCCC(=O)N[C@H](Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(Cl)(Cl)Cl 6471581 PTHCJONXKAGTBR-MRXNPFEDSA-N 473.806 4.434 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC([C@H](O)c3cccs3)CC2)CC(=O)N(C2CCCC2)C1=O 11881784 VVSBITJHLAVKKB-XTEPFMGCSA-N 494.657 4.358 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCCc3nc(-c4ccccc4)cs3)CCC(=O)N2)cc1 15001934 BQZIHJUYYWBOGL-SANMLTNESA-N 463.603 4.149 0 50 JIAA COCc1c(C(=O)NCCc2ccc(F)cc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 15068918 VKJLPOWAYMZNDI-UHFFFAOYSA-N 465.554 4.266 0 50 JIAA Cc1cccc(CN(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 16212480 GVSAETSDQUFDKP-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 16425825 OGZAKLPEBBAWSC-UHFFFAOYSA-N 482.646 4.245 0 50 JIAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c(C)cc1Cl 20344711 ZPAJYXBUCFVFHJ-INIZCTEOSA-N 457.017 4.321 0 50 JIAA CCCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1-c1csc(C)c1CC 20568969 NMKNHVPULDNMLC-UHFFFAOYSA-N 492.696 4.485 0 50 JIAA Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 117173324 NKQHBJNRBKHUQR-UHFFFAOYSA-N 480.968 4.396 0 50 JIAA in-vitro COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C(=O)OC)[C@](C)(CCC(=O)OC)[C@H]3CC(=O)[C@]12C 257349249 MUJZNFJNKKBWJE-DUMMQQDVSA-N 478.626 4.356 0 50 JIAA O=C1C[C@H](c2nc(-c3ccc(-n4cnc5ccccc54)nc3)no2)CN1c1ccc2c(c1)CCC2 904489254 YIWKUBVNICKYGU-FQEVSTJZSA-N 462.513 4.480 0 50 JIAA O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857699880 CCNRGXXXBKFIIE-DEOSSOPVSA-N 459.594 4.184 0 50 JIAA CCn1c2ccccc2c2cc(/C=C/C(=O)N[C@H]3CCCc4nc(O)c(C(N)=O)cc43)ccc21 1875309958 WHDHUWGOUIHHFY-KONDSOJQSA-N 454.530 4.221 0 50 JIAA CCc1c(C(=O)NCc2ccc(S(=O)(=O)N(CC)CC)s2)cnn1-c1ccc(Cl)cc1 1875327797 LMYDKVKCMPOLTC-UHFFFAOYSA-N 481.043 4.110 0 50 JIAA COC(=O)[C@@H]1c2ccccc2C2(CC2)CN1C(=O)[C@@H]1C[C@]12CCc1cc(Br)ccc12 1875347268 SILXASOLXBSOAX-WATLYSKOSA-N 466.375 4.441 0 50 JIAA CSCCCc1nc([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)nn1-c1ccc(Br)nc1 1875348415 PWYYRQLSXKNZOU-HNNXBMFYSA-N 498.447 4.029 0 50 JIAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 1119024 JFJKRFUKLGCFNJ-IBGZPJMESA-N 497.592 4.496 0 50 JIAA COc1ccccc1CNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 1171185 RBBQUPNAJDPKRG-UHFFFAOYSA-N 452.576 4.132 0 50 JIAA COC(=O)c1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc(C(=O)OC)c1 2764674 KRTSWLFETNDBMY-UHFFFAOYSA-N 484.464 4.456 0 50 JIAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(OCC(N)=O)cc1)N(Cc1ccccc1)C3=O 2859414 GITCLUICVVJSPQ-VWLOTQADSA-N 468.509 4.019 0 50 JIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2C)cc1 2887898 QEHSWQDEHRECAM-UHFFFAOYSA-N 490.585 4.154 0 50 JIAA O=C(Nc1ccccc1C(=O)NCCOc1ccccc1)c1ccccc1I 3002651 KGRSERHXGMXSSO-UHFFFAOYSA-N 486.309 4.352 0 50 JIAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)Cc3ccc(N4CCNC4=O)cc3)C2)c1 11909247 CLZLLAFPYJRBOT-HSZRJFAPSA-N 469.589 4.239 0 50 JIAA COc1cccc(-n2c(CNC(=O)[C@H]3CCOC(C)(C)C3)nnc2SCCc2ccccc2)c1 11913100 JTYDHXGHOXDYBJ-FQEVSTJZSA-N 480.634 4.432 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)CCc1c[nH]c3ccccc13)C2 12243362 QYYYSUNGYTZCIM-UHFFFAOYSA-N 470.548 4.458 0 50 JIAA COc1ccccc1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14747971 HTXNGZYDRSUZGJ-BJKOFHAPSA-N 489.591 4.270 0 50 JIAA COc1ccc2ccccc2c1CNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1 14990721 AEWLYWXOSWMZHO-UHFFFAOYSA-N 459.590 4.079 0 50 JIAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2 14992528 GXQPOVFSBRZSJM-LJQANCHMSA-N 484.474 4.371 0 50 JIAA COc1ccccc1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 16474649 QWYVQFDOVQWCTB-UHFFFAOYSA-N 480.630 4.170 0 50 JIAA CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 16475415 POSQGGZQTVTQRJ-UHFFFAOYSA-N 485.375 4.026 0 50 JIAA Cc1cc(C)c2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3cccc(C)c3C)c2n1 20418041 ITYAZNFYKGSVQO-UHFFFAOYSA-N 488.569 4.474 0 50 JIAA CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 20997616 OWLPTIQERPOOGL-DHZHZOJOSA-N 485.628 4.247 0 50 JIAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 101226674 GMQDYIHOAXBONP-OGCKGYDTSA-N 464.326 4.073 0 50 JIAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccc(Cl)c5)CC4)c3CO2)cc1 169758928 JEYSHIQDVNZIOF-XMMPIXPASA-N 493.007 4.285 0 50 JIAA CCC[C@H](C)NC(=O)COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 248261869 MROZLEAWPZWQTH-WMDMVVLCSA-N 482.577 4.036 0 50 JIAA CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 253487441 KHJQVEMLSSPMAM-RBQRNVLBSA-N 494.592 4.056 0 50 JIAA COc1cccc(Cn2c(=O)c(CNC[C@@H]3COc4ccccc4O3)cc3ccc(F)cc32)c1 299789439 XCXFCKBVNQVTIZ-HSZRJFAPSA-N 460.505 4.127 0 50 JIAA CCN1CCN(c2ccc(NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)c(C)c2)CC1 475244914 WQQDHHFQZMKHRQ-UHFFFAOYSA-N 470.577 4.044 0 50 JIAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)C1=O 744388791 XFLZWDCWBWIJLS-LJAQVGFWSA-N 480.568 4.494 0 50 JIAA CN1CCO[C@@H]([C@@H](NC(=O)Nc2ccc(Oc3ccccc3C(N)=O)cc2)c2ccc(Cl)cc2)C1 1875325175 JBZIQYFKFDRPOB-RPWUZVMVSA-N 494.979 4.425 0 50 JIAA COCc1cncc(C(=O)NC2CC3(CCN(C(=O)c4oc5ccccc5c4Cl)C3)C2)c1 1875327102 ZKJAPTQRINWESQ-UHFFFAOYSA-N 453.926 4.052 0 50 JIAA COc1ccc(Cl)cc1C(=O)N1C[C@H](C)N(C(=O)c2cc(Cl)ccc2OC)C[C@@H]1C 673537 UNKUVBAFSHOIDR-KBPBESRZSA-N 451.350 4.386 0 50 JIAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccc(Cl)cc1 866167 MRKGICMAXNHPGJ-UHFFFAOYSA-N 486.800 4.223 0 50 JIAA CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 983577 RQFPGWUVHLNTRA-LBPRGKRZSA-N 464.893 4.453 0 50 JIAA CCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 993570 POUAHLOWUPJUPS-IBGZPJMESA-N 456.325 4.023 0 50 JIAA biogenic O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1O 1115683 VSCJFNFMZIGCND-DEOSSOPVSA-N 466.331 4.205 0 50 JIAA COc1ccc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCCC2)cc1OC 1162907 YEENEPJFVCSMSH-UHFFFAOYSA-N 450.354 4.457 0 50 JIAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NCCO)cc1 2318875 TYRHADCAPNASHS-DEDYPNTBSA-N 475.328 4.141 0 50 JIAA COc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 2881583 JNVQGQSXZALKTL-UHFFFAOYSA-N 458.971 4.332 0 50 JIAA FC(F)(F)Cc1c(I)[nH]c(I)c1CC(F)(F)F 5908932 WNWLCIAMXUNHEW-UHFFFAOYSA-N 482.931 4.434 0 50 JIAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9971386 RATZFJIPNRXOEA-KRWDZBQOSA-N 487.405 4.248 0 50 JIAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cc4ncccn4n3)CC2)c1 11910710 BGKFAZNTCXGBOI-UHFFFAOYSA-N 461.591 4.106 0 50 JIAA O=C(c1cccc(N2CCCC2=O)c1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 12152612 UVZKPWYFJMOCGU-HSZRJFAPSA-N 485.584 4.466 0 50 JIAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccccc4C)oc3C)c(=O)n(-c3ccccc3)c2n1 12463146 QOIZKRAFBMNMAB-UHFFFAOYSA-N 452.514 4.484 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1Cl 13773812 FIAAERPVOPLDJK-DIUABYGMSA-N 464.974 4.117 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(SC)cc1)CC2 14745665 BUFSYMOATBHXAA-UHFFFAOYSA-N 452.624 4.055 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1cc3ccccc3[nH]1)CCN(C(=O)CCc1ccc3c(c1)OCO3)C2 14981799 CXKKPHZXIUOJMD-UHFFFAOYSA-N 496.567 4.048 0 50 JIAA Cc1nnc(CN(C)[C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)o1 20118848 GAAJTYQPIZDVMN-INIZCTEOSA-N 489.523 4.206 0 50 JIAA CC(C)N1CC[C@H](C(=O)N[C@H](c2ccccc2)c2ccc3c(c2)CCCO3)[C@@H](c2cnn(C)c2)C1 849522377 KUIPOBDMMFKVFQ-ZRRKCSAHSA-N 472.633 4.465 0 50 JIAA Cn1c(C(F)(F)F)nc2cncc(-c3nc(C(C)(C)NC(=O)c4cccc(Cl)c4)no3)c21 904599539 FPYKSERHWMONKG-UHFFFAOYSA-N 464.835 4.356 0 50 JIAA O=C(c1ccc2ccoc2c1)N1CC[C@@H]([C@H]2CCCN(C(=O)C(F)(F)c3cccnc3)C2)C1 1875360389 HDMMETRQRPRLLO-VQTJNVASSA-N 453.489 4.321 0 50 JIAA COc1ccc(Cl)cc1C(=O)N1C[C@@H](C)N(C(=O)c2cc(Cl)ccc2OC)C[C@H]1C 673541 UNKUVBAFSHOIDR-ZIAGYGMSSA-N 451.350 4.386 0 50 JIAA COc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 1142788 YWYFSIGQVAAUFR-UHFFFAOYSA-N 454.548 4.231 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2ccc(C)cc2)cc1 1166895 DFNKSWJYUTWSPQ-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 1170496 QACLYCLAYSGZHE-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1cccc2cccnc12 1457104 MLIMFGXTDMTMQM-NBAFEDJBSA-N 474.516 4.423 0 50 JIAA COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccs4)cs3)cc2)nc(OC)n1 1895745 OXSZMKIYQGWMQU-UHFFFAOYSA-N 475.577 4.223 0 50 JIAA COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21 2486134 ZDGCHUSHQDVLSF-QGZVFWFLSA-N 453.358 4.060 0 50 JIAA CCOc1cc(C=O)c(Br)c(Br)c1OCC(=O)NCc1ccccc1 2767616 WPXPNCSIHVINHE-UHFFFAOYSA-N 471.145 4.118 0 50 JIAA COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)cc4)cs3)cc2)nc(OC)n1 2814751 AZSOXNIEJLRVNZ-UHFFFAOYSA-N 483.575 4.470 0 50 JIAA O=C(Nc1ccc2nsnc2c1NC(=O)c1ccc2nsnc2c1)c1ccc2nsnc2c1 2818032 VZNQRPBMJZMHLU-UHFFFAOYSA-N 490.555 4.205 0 50 JIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2)cc1 2878199 PPKUWYCJXNLEOJ-UHFFFAOYSA-N 495.601 4.158 0 50 JIAA Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c(C)c1 4179395 HMOHLWDJLLLMHH-UHFFFAOYSA-N 472.453 4.061 0 50 JIAA O=C(NC[C@@H]1CCCO1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8444694 IPYYNQWEJQLKJT-BPUTZDHNSA-N 473.293 4.215 0 50 JIAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)CC3)c2)C1(C)C 9614308 UWUZCMSRRRJNRI-RPWUZVMVSA-N 495.645 4.010 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCC2(c3ccccc3)CCCC2)c2c(c1)nc(-c1ccncc1)n2C 11789871 CEPMTMGWXIWVDZ-UHFFFAOYSA-N 497.599 4.462 0 50 JIAA COc1cccc([C@@]2(CC(=O)N(C)Cc3nc4ccccc4s3)CC(=O)N(C3CCCC3)C2=O)c1 12039576 FYFYRXBBLZSCTN-HHHXNRCGSA-N 491.613 4.293 0 50 JIAA O=C1NC(=O)[C@@](CCc2ccncc2)(CCc2ccccn2)C(=O)N1c1ccc(Br)cc1 13153350 YFUWEWIQAHRWQA-XMMPIXPASA-N 493.361 4.074 0 50 JIAA CC(=O)c1cc(C(=O)N2CCc3c(cc(-c4ccc(OC(F)(F)F)cc4)c(=O)n3C)C2)cs1 14539187 PJZKGTPRHIXTCF-UHFFFAOYSA-N 476.476 4.414 0 50 JIAA CCOC(=O)N1CCN(c2ccc(C(=O)c3ccc(OC)c(Br)c3)cc2F)CC1 15686395 SWLXOHLGHVFOLI-UHFFFAOYSA-N 465.319 4.106 0 50 JIAA CCOP(=O)(OCC)[C@@H](OC(N)=O)c1ccc([C@H](OC(N)=O)P(=O)(OCC)OCC)cc1 16134225 YPUITVXDUCNSDS-HZPDHXFCSA-N 496.390 4.407 0 50 JIAA CCCOc1cc(Cl)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OC 16382391 OVAZCIFZSKRSBV-OAQYLSRUSA-N 487.940 4.191 0 50 JIAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NC[C@@H]2C[C@H]4C=C[C@H]2C42CC2)C3)c1 107017323 XEZDIYUUGKOMGV-FCGDIQPGSA-N 461.587 4.167 0 50 JIAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247747572 QPQIOLDMZCIALO-XDZXDJIYSA-N 486.531 4.357 0 50 JIAA C[C@H](C(=O)Nc1ccc(Br)cc1Br)N(C)C[C@H]1COc2ccccc2O1 252444288 QOGROQSMZDLUBI-OCCSQVGLSA-N 484.188 4.310 0 50 JIAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc[n+]([O-])c1)c1ccc2ccccc2c1 2325879467 WPUACYYXHGQHJD-AREMUKBSSA-N 465.509 4.039 0 50 JIAA O=C1C=CC(=O)N1c1ccc(Oc2ccc(Oc3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1 842474 NONXVXJKFUTKIT-UHFFFAOYSA-N 452.422 4.130 0 50 JIAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1cccc2cccnc12 1128976 RXOKYRBNDIWSGR-HDLCADABSA-N 460.489 4.032 0 50 JIAA COc1ccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@@](O)(C(F)(F)F)C2)cc1 1152019 LRECIRRVIWODSE-QFIPXVFZSA-N 450.457 4.393 0 50 JIAA Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 1773807 WSEZUZBLDPJGSB-UHFFFAOYSA-N 454.552 4.000 0 50 JIAA O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 8614225 WTRNQRXXIFALFU-UHFFFAOYSA-N 475.499 4.432 0 50 JIAA COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4[nH]c(=O)[nH]c4c3)nc2c1 9009685 ALCNWTRKTRBURS-UHFFFAOYSA-N 496.936 4.006 0 50 JIAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(OC)c(OC)c1Cl)CC2 11881147 DJDVQCURUWIKRI-FQEVSTJZSA-N 473.013 4.327 0 50 JIAA COc1ccc(OC)c(C(=O)N(Cc2cc3cccc(C)c3nc2N2CCC(O)CC2)C2CC2)c1 12020860 LDAFDQQLEPFUAH-UHFFFAOYSA-N 475.589 4.326 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccco2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12338026 SHDXENYKNTXSEP-UHFFFAOYSA-N 452.894 4.320 0 50 JIAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)cn1 13960153 ZBSGQWKYJDQNGN-INIZCTEOSA-N 491.038 4.264 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](N1CCc3c([nH]c4ccccc34)C1)CC2 14732638 GGGUJOPASCESSS-HXUWFJFHSA-N 453.590 4.089 0 50 JIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)CN(C)C)cnc2n1CCC(C)C 14750929 KEWWWJOVJGZEEN-MRXNPFEDSA-N 455.559 4.076 0 50 JIAA COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1Cl 16310519 MKEPQOTYCCPROI-UHFFFAOYSA-N 458.923 4.488 0 50 JIAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20573134 XHZKAPDKQDUPFS-GOSISDBHSA-N 458.605 4.479 0 50 JIAA C[C@@H]1CN(c2ccccc2)CCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 39393940 PDTIMKXQYIXIOC-RCRUUEGKSA-N 481.596 4.108 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 239235735 WPGQABCIAJNACH-BVZTZJLFSA-N 474.557 4.188 0 50 JIAA CN(C)C(=O)Cn1ccc2cc(NC(=O)c3cc(-c4ccc(Br)cc4)[nH]n3)ccc21 1875254131 DWVRZTZGEHNWDE-UHFFFAOYSA-N 466.339 4.134 0 50 JIAA NC(=O)C[C@H](NC(=O)C1(c2ccc(Cl)cc2Cl)CCOCC1)c1ccc(Cl)cc1 1875346620 JIGZEHWUMCMWKC-SFHVURJKSA-N 455.769 4.428 0 50 JIAA CCC(C)(C)[C@@H]1CCc2nc(NC(=O)C(=O)N[C@@H](C)c3ccc(N4CCNC4=O)cc3)sc2C1 1875351943 OBTVSMDGECCURD-DOTOQJQBSA-N 483.638 4.030 0 50 JIAA CC(C)c1cc(I)ccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1 983248 UYNDDHRPDVURFK-UHFFFAOYSA-N 479.343 4.382 0 50 JIAA CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1 1110378 HUTFEVUQUMFYLH-SFHVURJKSA-N 461.312 4.271 0 50 JIAA Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)NCc1ccccc1 1196407 ACLDCZYPYNTGAH-UHFFFAOYSA-N 459.365 4.488 0 50 JIAA CCOC(=O)C1=C(CSc2nccc(-c3ccco3)n2)N(CC)C(=O)N[C@H]1c1ccccc1 2732866 DSXPRSWHAMKCOO-NRFANRHFSA-N 464.547 4.432 0 50 JIAA COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc(Br)c1O 2843566 MKGMDGNYLLLTEC-MRXNPFEDSA-N 485.315 4.476 0 50 JIAA CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)[C@H](C)Oc3ccccc3)nc2s1 8607342 VLFVRLPPOAOLTJ-INIZCTEOSA-N 492.557 4.037 0 50 JIAA Cc1ccc(N2CCN(C(=O)c3cn(C4CCCC4)cc(C(=O)NCCC(C)C)c3=O)CC2)c(C)c1 11913521 MNLVVCHEHKGAMW-UHFFFAOYSA-N 492.664 4.319 0 50 JIAA CC(C)C[C@]1(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)NC(=O)N(CCc2cccs2)C1=O 11972444 BCYDSBHNTZIKOG-HHHXNRCGSA-N 497.661 4.311 0 50 JIAA COc1ccccc1CCC(=O)N(Cc1ccc(OC)c(OCC2(C)COC2)c1)C[C@@H]1CCCO1 12154973 ONVCZVKHHLZZDT-QHCPKHFHSA-N 483.605 4.260 0 50 JIAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc3ccccc3o1)C2)c1ccccc1 12243125 GVRBRVIPNZIYSQ-SANMLTNESA-N 469.541 4.339 0 50 JIAA C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 12383186 VVNBQPDADNTIKJ-UHGSBFOLSA-N 451.032 4.214 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(-c3ccccc3)cc2)c1 15845384 KNTGACRUOCVIOB-UHFFFAOYSA-N 468.575 4.410 0 50 JIAA CCOC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc(C)c1-c1ccccc1 16346557 NCOGGWXAFOSUKD-UHFFFAOYSA-N 467.620 4.209 0 50 JIAA CCn1cc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)c(C(=O)NCCOC)n1 20215278 ACQIDJULOKTKEN-UHFFFAOYSA-N 457.534 4.055 0 50 JIAA COC(=O)CN[C@@H](c1ccccc1)c1cc(C)ccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 35945876 KBHAPPIEQCECJB-VWLOTQADSA-N 478.545 4.125 0 50 JIAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101468712 WVRWVIZFHMAWHG-DOXZYTNZSA-N 453.391 4.494 0 50 JIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4ccccc4Br)C3)[nH]n2)cc1 169753887 FQHMZDRQYOXUBQ-MRXNPFEDSA-N 455.356 4.247 0 50 JIAA C[Sn](C)(C)c1cc2sc([Sn](C)(C)C)cc2s1 170167135 HDZULVYGCRXVNQ-UHFFFAOYSA-N 465.848 4.053 0 50 JIAA CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225425186 JEQBFUQAGACCEC-AYBZRNKSSA-N 461.389 4.313 0 50 JIAA biogenic Cc1nnc(N(Cc2cccs2)C[C@H]2CCCO2)n1Cc1cccnc1OCC(F)(F)F 1751889555 NQKZYJJTEJRVAW-QGZVFWFLSA-N 467.517 4.218 0 50 JIAA O=C(O)c1ccccc1-n1cc(CC[C@H]2CCCN2C(=O)[C@H]2CC[C@H](C(F)(F)F)CC2)nn1 1875355754 PDUYJQXMXYUEMY-JFIYKMOQSA-N 464.488 4.258 0 50 JIAA CNC(=O)CN(C[C@@]1(C)CCCN1Cc1ccccc1)C(=O)c1cnc(OCC(C)C)c(Cl)c1 1875388257 SVUSMGBTVLMQET-AREMUKBSSA-N 487.044 4.013 0 50 JIAA C[C@@H](Sc1nc(CC(=O)Nc2csnc2-c2cccc(C(F)(F)F)c2)cs1)C(N)=O 2325852355 BJALBHZQRMFCSQ-SECBINFHSA-N 472.539 4.433 0 50 JIAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccccn2)cc1 886361 XSTPUPBIXWPRNF-UHFFFAOYSA-N 487.581 4.416 0 50 JIAA O=C(c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1 1068003 FJNRCHOYLIATJN-UHFFFAOYSA-N 495.461 4.106 0 50 JIAA CCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCc4ccccc43)c2)cc1 1115599 IIDUMPMFEHTKHS-UHFFFAOYSA-N 464.543 4.257 0 50 JIAA CCOc1ccccc1N(CC(=O)Nc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1137925 CJOAYZGRBVYXCO-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1 1181157 HNMDRSIHKMPBJE-UHFFFAOYSA-N 466.669 4.225 0 50 JIAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OCC 1192323 RUAOEGBVRYWNBY-WJDWOHSUSA-N 463.271 4.433 0 50 JIAA CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 2079179 CMLHDSUYHGQOPQ-SFHVURJKSA-N 452.732 4.283 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 2879653 DSHVJTNAHKCULB-UHFFFAOYSA-N 492.812 4.191 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)O)c2)cc1 6166170 SWYRVJAUOJNUTB-UHFFFAOYSA-N 460.895 4.100 0 50 JIAA CN(Cc1cccs1)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 11782691 HXTPKDRSKMAJRY-HXUWFJFHSA-N 485.650 4.204 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCc3nc(-c4ccccc4)cs3)CCC(=O)N2)c(F)c1 11783831 ZHMYQDLJJULHHJ-RUZDIDTESA-N 467.566 4.246 0 50 JIAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 11787686 YHQCAWGREKZYCM-UHFFFAOYSA-N 479.499 4.274 0 50 JIAA COc1cc(CNC(=O)CC[C@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)cc(OC)c1OC 12035440 LYPOXLHAFZHVCN-MUUNZHRXSA-N 476.573 4.154 0 50 JIAA COCC(=O)Nc1cc(C(=O)N[C@H](C)Cc2cccs2)cc2ncn(CCc3ccccc3)c12 12099309 OJRURKZRTIKCFZ-GOSISDBHSA-N 476.602 4.286 0 50 JIAA COc1cccc(Cc2nc3cccnc3n2C2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)c1 12219306 VPDYHWGOTYIVAL-HXUWFJFHSA-N 462.594 4.399 0 50 JIAA COc1cc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)ccc1OC(F)F 13959837 LXWRYYCNQVBDIN-GWEVUABKSA-N 452.889 4.476 0 50 JIAA CCc1ccc(OC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17837559 OMPZAARXKLPHCU-LEABRGHYSA-N 451.522 4.437 0 50 JIAA O=S(=O)(NC[C@@H](c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 238923848 PMRNRSOOGPBHTP-DEOSSOPVSA-N 456.011 4.182 0 50 JIAA C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](c1ccccc1F)C1CCCC1 2325861256 KMYNLAHISVPOCO-HDBFHEOPSA-N 484.593 4.054 0 50 JIAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1 1079482 TWBBQRKHNLVZDQ-UHFFFAOYSA-N 457.379 4.350 0 50 JIAA COc1cccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 1156930 SXQCNOCRCSHCDO-UHFFFAOYSA-N 461.587 4.244 0 50 JIAA biogenic CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 1189261 TXFZUARVMVLJEF-UHFFFAOYSA-N 496.585 4.404 0 50 JIAA Cc1c(Cl)cccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2890679 AMZVNEFDTDBJMS-AWEZNQCLSA-N 471.804 4.450 0 50 JIAA Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)c(Cl)c1 9265947 RTWNBHAWVXKYCX-AWEZNQCLSA-N 494.038 4.121 0 50 JIAA COc1cccc([C@@H](C)NC(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)c1 11815521 HCTWJIBWTUPNBU-QGZVFWFLSA-N 451.567 4.135 0 50 JIAA COc1cc(CC(=O)N2CCC[C@@H](c3[nH]ncc3-c3cccc(F)c3)C2)cc(OC)c1OC 12151140 MOVYJGXDGCRMRW-GOSISDBHSA-N 453.514 4.190 0 50 JIAA Cc1ccn(CCC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)n1 12247595 GMKJJGMHKYWUTP-UHFFFAOYSA-N 456.591 4.290 0 50 JIAA Cc1ccc(F)c(CN[C@H]2CCc3c(sc4ncn(Cc5ccccn5)c(=O)c34)C2)c1F 15005201 XITBATFBSAWSNV-HNNXBMFYSA-N 452.530 4.135 0 50 JIAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccccc1OCC(=O)Nc1ccccc1 16361270 QYGXZAPESHPEQH-VWLOTQADSA-N 487.581 4.197 0 50 JIAA COc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(I)c1O 16663014 HJYLBCULGYOEGB-UHFFFAOYSA-N 492.279 4.346 0 50 JIAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3Cl)c2=O)=N1 16700431 LQSYJLTXCWYJHU-BUDOKORBSA-N 473.019 4.149 0 50 JIAA COc1ccccc1C1=NO[C@H](C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)C1 20601986 JVKYHFQZXIYBCT-FQEVSTJZSA-N 458.440 4.399 0 50 JIAA COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)c1ccc(C)cc1C 59322819 WHYXATAVSOITOH-UHFFFAOYSA-N 479.562 4.275 0 50 JIAA CN1CCN(C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)C[C@H]1c1ccccc1 104344439 GDONYXYSBDVBDL-MHZLTWQESA-N 455.606 4.291 0 50 JIAA CSc1nc(C(=O)N2CCOc3ccc(CN4CCN(C)C[C@@H]4c4ccccc4)cc3C2)cs1 299794004 JABGYVRKUGOCDU-HSZRJFAPSA-N 494.686 4.389 0 50 JIAA Cc1sc(C(=O)Nc2ccc(F)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)nc1O 1875308860 BZECVFNJEFVVHM-UHFFFAOYSA-N 486.344 4.112 0 50 JIAA CC(C)N(CCNC(=O)OC(C)(C)C)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1CC1 1875325604 QJVUUQBBZUKZHT-UHFFFAOYSA-N 457.537 4.432 0 50 JIAA Cn1nc([C@H]2CCCOC2)cc1NC(=O)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(F)c1 1875353054 VKQSLLAEOQNEKX-AWEZNQCLSA-N 479.537 4.307 0 50 JIAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(OC)c1 1129284 AHMGGQDOYHNKRB-UHFFFAOYSA-N 473.378 4.050 0 50 JIAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 1140034 IWAQJAFBGVSDGY-UHFFFAOYSA-N 484.021 4.269 0 50 JIAA O=C(Nc1ccc2c(c1)OCCO2)c1ccn(COc2ccc(Cl)cc2Br)n1 2798955 UXGGDOVKLJRIOA-UHFFFAOYSA-N 464.703 4.359 0 50 JIAA Cc1cc(C)nc(SCC(=O)Nc2ccc(C)c(NC(=O)CSc3nc(C)cc(C)n3)c2)n1 2907065 GQLWLDONOFTSEM-UHFFFAOYSA-N 482.635 4.270 0 50 JIAA CCOc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1 2983640 FJIYHZXZZVVYPI-UHFFFAOYSA-N 470.616 4.189 0 50 JIAA CC(C)C(NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)C(C)C 2985537 OSVWFROZGQJPIX-UHFFFAOYSA-N 467.429 4.441 0 50 JIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1 6165756 GLYNLFUPTHHXJL-UHFFFAOYSA-N 488.949 4.189 0 50 JIAA COC(=O)c1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 12157956 WYLUGKMYUFIQPW-AREMUKBSSA-N 485.584 4.104 0 50 JIAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN([C@H]5CCSC5)CC4)ccc3o2)cc1OC 12327469 SHOWAWRFYSCEQB-FQEVSTJZSA-N 482.602 4.491 0 50 JIAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C[C@H]2CCC(=O)N2)C(C)C)cc1F 12453647 NYNYMGFHNZRMOL-OAQYLSRUSA-N 450.558 4.484 0 50 JIAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)Cn2cnc3ccccc3c2=O)C1 12590749 JQGSSHQAJJYIKL-QHCPKHFHSA-N 451.526 4.185 0 50 JIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C3Cc4ccccc4C3)CC2)N1CCc1ccccc1 14732445 HLTWAYGVAHQGRR-UHFFFAOYSA-N 480.612 4.091 0 50 JIAA COCc1ccc(CN2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1 15001771 OGCRZRTVLLLSMP-AREMUKBSSA-N 486.012 4.235 0 50 JIAA O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1 19535012 NSETXRVPUWONSP-UHFFFAOYSA-N 465.479 4.373 0 50 JIAA COCCC(C)(C)Cn1c(COCc2ccccc2)nnc1N1CCN(Cc2ccccc2)CC1 408524856 LAKGUZMHMREEQY-UHFFFAOYSA-N 477.653 4.380 0 50 JIAA CN(Cc1ccc(Cl)s1)C(=O)COC(=O)C[C@@H](NC(=O)c1ccc(O)cc1)c1ccccc1 915486068 SVZAFDPCHDAQAC-HXUWFJFHSA-N 486.977 4.170 0 50 JIAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1OC 1775975468 BEOIEEROFBJODZ-QHCPKHFHSA-N 493.604 4.460 0 50 JIAA O=C(O)c1ccc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857703721 QNVYEDLPZNQVIG-HSZRJFAPSA-N 486.634 4.035 0 50 JIAA O=C(Nc1cccc(C[S@@](=O)C2CCOCC2)c1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1 1875328202 FIOMCHRZWNNHDT-JGCGQSQUSA-N 450.564 4.029 0 50 JIAA CCCNC(=O)Cc1csc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)n1 1875354961 VTVQTJDKWUBCJC-JTQLQIEISA-N 460.781 4.034 0 50 JIAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3cccc4[nH]ccc34)CCN(C(=O)OC(C)(C)C)CC2)o1 2049513374 INAXLVKFWBVOJQ-UHFFFAOYSA-N 495.576 4.110 0 50 JIAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2 631526 DFRUTVINDWFAOB-OAQYLSRUSA-N 452.532 4.448 0 50 JIAA CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)cc1 1121507 IAHPTDWYIRRXEH-UHFFFAOYSA-N 459.454 4.030 0 50 JIAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 1157788 CPHSTDLIYULJCT-UHFFFAOYSA-N 460.939 4.475 0 50 JIAA CC(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 2871258 GBZLFRNFNXSLBK-UHFFFAOYSA-N 477.380 4.307 0 50 JIAA O=C(c1ccccn1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 12133456 RYYYOLWAGAVQIE-UHFFFAOYSA-N 498.671 4.373 0 50 JIAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c1=O 12152077 GEMUIPQFWGLZKA-OAQYLSRUSA-N 478.515 4.312 0 50 JIAA CCOc1ccc2nc(N3CCC(C(=O)N4CCC(Oc5cccnc5)CC4)CC3)nc(C)c2c1 12159816 DBQKQPMDIHLROY-UHFFFAOYSA-N 475.593 4.018 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C2CC2)n1Cc1cccs1 12247864 CUKYQKYBBZZISR-UHFFFAOYSA-N 451.567 4.245 0 50 JIAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)cn1 13960152 ZBSGQWKYJDQNGN-MRXNPFEDSA-N 491.038 4.264 0 50 JIAA COCC(=O)Nc1cnn(-c2ccc(C(=O)NCC[C@H](c3ccc(F)cc3)c3ccco3)cc2)c1 14991488 SZGGRFFRLAVFEM-HSZRJFAPSA-N 476.508 4.141 0 50 JIAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccccc2-c2ccccc2F)CCO3)CC1 20601522 VDKLTVJOAKMSCA-UHFFFAOYSA-N 487.575 4.192 0 50 JIAA COc1ccc(Cl)cc1N1C[C@@H](C(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)CC1=O 90590623 CASQLPGHZIVMRM-KRWDZBQOSA-N 495.967 4.122 0 50 JIAA COc1ccc(NC(=O)[C@@H]2[C@H](C)Sc3[nH]c(=O)sc3[C@@H]2c2ccc(OC)c(OC)c2)cc1 109794948 FFOJWHCUQVGGMY-GESALYCCSA-N 472.588 4.343 0 50 JIAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 138736375 IYXYYOXLKGNVGP-PSBWJHGTSA-N 457.548 4.316 0 50 JIAA COc1ccc([C@@H]2CCCN2CC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)c(OC)c1 248247183 MYATWHDSUZQVNR-GOTSBHOMSA-N 454.567 4.222 0 50 JIAA CN(CCc1nc2cc(F)ccc2[nH]1)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 299758649 LODOLPSUSZEXJP-DEOSSOPVSA-N 456.949 4.028 0 50 JIAA Cc1c(C(=O)N[C@@H]2CCC[C@H]2NC(=O)c2cnn3ccccc23)oc2ccc(Br)cc12 2325827293 BIXMSNBHKPCSBU-QZTJIDSGSA-N 481.350 4.232 0 50 JIAA CN1CCOc2cccc(NS(=O)(=O)c3cnc(-c4ccc(Br)cc4)s3)c21 2325880071 SWQCLHPTGYFNFZ-UHFFFAOYSA-N 466.382 4.202 0 50 JIAA O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 1155209 DAEGRKBSSXRRQD-WOIUINJBSA-N 476.476 4.431 0 50 JIAA CCOC(=O)c1c(NC(=S)N[C@H](NC(=O)CC)C(Cl)(Cl)Cl)sc2c1CCCC2 2071628 RZPGFEAQQIJFTM-HNNXBMFYSA-N 486.874 4.313 0 50 JIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c(C)c1 2883094 CZFNPZYMULXLLR-UHFFFAOYSA-N 452.532 4.071 0 50 JIAA COCC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11871838 BVEVYSOZDSSWEI-OUTSHDOLSA-N 474.601 4.320 0 50 JIAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N[C@@H](c4cccnc4)C(F)(F)F)c3C)n2)c1 11913240 XYVIVGXRXYEZMX-NRFANRHFSA-N 498.465 4.083 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1 12123125 BADMTJBJIFCMNE-GZTJUZNOSA-N 489.347 4.301 0 50 JIAA COCc1ccc(C(=O)N2CCC(n3c(CCc4cccc(OC)c4)nc4cccnc43)CC2)o1 12247004 XNWSNMOEONWTIZ-UHFFFAOYSA-N 474.561 4.442 0 50 JIAA COCc1c(C(=O)N[C@H](C)CCCC(C)(C)O)cnn1-c1nccc(-c2cc(C)sc2C)n1 12281948 ZJFDFXYIXUDQGW-OAHLLOKOSA-N 471.627 4.214 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1c(C)nc3sccn13)CC2 14536080 TVGPUYMHEORJMG-UHFFFAOYSA-N 463.607 4.269 0 50 JIAA CCc1ccc2oc(C(=O)N(Cc3ccc(OC)c(OC)c3)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 16391786 YMBOWSRHXUJLPX-IBGZPJMESA-N 471.575 4.150 0 50 JIAA C[C@@H](c1ccco1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 20167388 GLGLIVCRFBHELS-FQEVSTJZSA-N 465.569 4.432 0 50 JIAA COc1ccccc1C1=NO[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 20274775 QMYPIDNQNZULIQ-AREMUKBSSA-N 455.558 4.122 0 50 JIAA CC(C)(C)c1ccc(-c2noc(Cn3ccn4nc(-c5ccc(F)cc5)c(CO)c4c3=O)n2)cc1 263619092 WVPPKULSHUVWIN-UHFFFAOYSA-N 473.508 4.190 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 916068208 ADVAETXNCMSOIL-UHFFFAOYSA-N 473.595 4.220 0 50 JIAA O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1 1317894320 IIJRNKZMLWGKPK-JOCHJYFZSA-N 470.577 4.411 0 50 JIAA Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)N[C@@H](C)c3nnc4ccccn34)cc2Cl)n1 1875257187 JOFNFRLDAFJKGX-HOTGVXAUSA-N 480.960 4.278 0 50 JIAA Cc1cccc(Cn2cccc(C(=O)N3CCCC[C@@H]3Cc3cn(-c4cccc(C)c4)nn3)c2=O)c1 1875340904 YNHIHLDZRLMPLI-RUZDIDTESA-N 481.600 4.332 0 50 JIAA O=C(Nc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 824006 UDXPVKCCAYEJEH-GDNBJRDFSA-N 455.264 4.180 0 50 JIAA O=C1NC(=O)[C@](CCc2ccncc2)(Cc2ccc(F)cc2)C(=O)N1c1ccc(Br)cc1 1128336 YGMHDYRIZIFWFB-DEOSSOPVSA-N 496.336 4.428 0 50 JIAA CCOC(=O)c1c(NC(=S)NC(=O)c2nn(CC)cc2Cl)sc2c1CC[C@H](C)C2 2797458 JSEOLYDKPWLRBS-JTQLQIEISA-N 455.005 4.046 0 50 JIAA Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1C 2840395 VLCQQPMJINUSME-UHFFFAOYSA-N 466.792 4.422 0 50 JIAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F 2867019 VLMVYCNUGSKKDD-CYBMUJFWSA-N 491.976 4.321 0 50 JIAA COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4165951 WBKCHKCDQKQQSP-UHFFFAOYSA-N 470.591 4.203 0 50 JIAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9427615 YNLMOSGRZHFJGL-QHCPKHFHSA-N 493.560 4.374 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC([C@H](O)c3cccs3)CC2)CC(=O)N(C2CCCC2)C1=O 11881785 VVSBITJHLAVKKB-XCZPVHLTSA-N 494.657 4.358 0 50 JIAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)COc2ccc(C(C)=O)cc2)CC3)cc1Cl 12097830 XCKQHKNBTSVDAS-FQEVSTJZSA-N 470.953 4.197 0 50 JIAA COc1cc(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc(OC)c1OC 19723120 LWXSCXICYCJVAM-UHFFFAOYSA-N 462.546 4.463 0 50 JIAA CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C 19892118 RCODOHJXYRWRMC-WTIAFYNJSA-N 454.567 4.212 0 50 JIAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)N[C@H]1COc2ccc(Cl)cc21 45068265 VKHDMLWXVMKKRQ-SFHVURJKSA-N 458.971 4.181 0 50 JIAA C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1 208778115 AIBVUGKLJRPSSH-ZHRRBRCNSA-N 457.935 4.174 0 50 JIAA COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1cc(OC)c(OC)c(OC)c1 230048802 DBUXXLWNDUYMCQ-RQADYFSKSA-N 455.551 4.230 0 50 JIAA CCOC(=O)[C@H]1CCCN(Cc2nc(N(C)Cc3ccc(OC)c(OC)c3)c3ccccc3n2)C1 299773469 CBNCKPAPPPMBFJ-FQEVSTJZSA-N 478.593 4.059 0 50 JIAA Cc1ccc(Br)cc1C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 1441257999 YTCZJIGWOBRFMR-UHFFFAOYSA-N 455.274 4.375 0 50 JIAA O=C(NC[C@H]1CCCN(C(=O)NCC[C@@H]2CCOc3ccccc32)C1)Nc1cccc(F)c1 1875342629 ZZOOSKHNNALZLI-RTBURBONSA-N 454.546 4.325 0 50 JIAA Cc1ccc(NC(=O)[C@@H]2CCc3ccccc3N2S(=O)(=O)c2c(C)nn(CC3CC3)c2C)cc1 2325830034 YRWDHSYQIMDLTI-DEOSSOPVSA-N 478.618 4.367 0 50 JIAA COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc4c(c3)OCO4)nc2c1 1059454 YZLDXQVFKVCCCW-UHFFFAOYSA-N 498.948 4.433 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2381314 XFRWGAYRLQDVTD-FNGUVFISSA-N 485.030 4.174 0 50 JIAA O=C(CCCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1 8687460 JINOVZVARFKKOM-HKOYGPOVSA-N 460.505 4.236 0 50 JIAA COc1cc(CN2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)ccc1OCc1ccccc1 11782504 GCXVDLZKQOWYIE-XMMPIXPASA-N 491.636 4.147 0 50 JIAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(OC)c(F)c2)CC1 12055824 YICBIEYVVZQZJN-QFIPXVFZSA-N 462.512 4.444 0 50 JIAA CCN(CC)CCN(CC)C(=O)c1cc(NC(=O)C2CCCCC2)cc2ncn(CCOC)c12 12152729 AMKMTGTWUDDTGW-UHFFFAOYSA-N 471.646 4.005 0 50 JIAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1 12160633 QGPHBIRJZDIQFJ-DEOSSOPVSA-N 462.590 4.388 0 50 JIAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)/C=C/C(C)C)C2)n1 12184466 FKFRYFORNWWKHP-QKIXSCASSA-N 457.571 4.466 0 50 JIAA COc1cc(CNCc2cc3ccc(SC)cc3nc2N2CCC[C@H](CO)C2)cc(OC)c1OC 12217387 YYUMANAUMXJHKG-SFHVURJKSA-N 497.661 4.481 0 50 JIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)CCn1cnc3ccccc31)CC2 14742380 CPWAFAHLMOASGG-UHFFFAOYSA-N 485.588 4.017 0 50 JIAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 15003492 MXQCDEZUQBFJEE-HSZRJFAPSA-N 465.981 4.427 0 50 JIAA O=C(O)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCc1ccccc1 33438915 GNBVOVLCIBZKIQ-LJQANCHMSA-N 474.513 4.295 0 50 JIAA biogenic COC(=O)c1sc2nc(CN(C)Cc3cscn3)ccc2c1NC(=O)Cc1cccc(F)c1 55108630 PBPCQRLVLMBFLO-UHFFFAOYSA-N 484.578 4.492 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@H]3c3nc4ccccc4s3)C2)cc1 247919178 NRVMSDZOKORTDV-UTKZUKDTSA-N 485.631 4.069 0 50 JIAA Cc1sc2ncnc(N3CCC(C(=O)N4CCC[C@@H]4c4nnc5n4CCCCC5)CC3)c2c1C 1875257802 XZGSKPRYKPFNAD-LJQANCHMSA-N 479.654 4.206 0 50 JIAA Cc1c(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)cnn1C 672143 FGZOYBQUZOAMKQ-UHFFFAOYSA-N 493.287 4.150 0 50 JIAA CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 1057477 JPVVVEJGBIKZOQ-QGZVFWFLSA-N 450.988 4.259 0 50 JIAA O=C(Nc1ccn(Cc2ccccc2)n1)c1cncc(C(=O)Nc2ccn(Cc3ccccc3)n2)c1 2735418 WERUYJOGUMYGQZ-UHFFFAOYSA-N 477.528 4.076 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nccc(-c3ccco3)n2)c(C(=O)OCC)c1C 2807960 BIJIBIWCKKZIMR-UHFFFAOYSA-N 475.548 4.191 0 50 JIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCCc1ccccc1 9720566 JIKOYCIJVGVJNG-UHFFFAOYSA-N 479.440 4.131 0 50 JIAA COc1cccc(CN2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)c1 11786507 JQDPTEFEAJRWEC-PMERELPUSA-N 498.627 4.078 0 50 JIAA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2)C(C)C 12132855 RADLQFIFSDMRQZ-SANMLTNESA-N 460.626 4.328 0 50 JIAA CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1Cc1cccs1 14952163 PTXIOKFAIMDXHO-YRNVUSSQSA-N 461.631 4.300 0 50 JIAA COc1ccc(NC(=O)c2c(NC(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)sc3c2CCC3)c(OC)c1 239235409 VXEMJIIGRZXVQO-BMHXQBNDSA-N 496.585 4.358 0 50 JIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccco3)c3sc(=O)[nH]c3S[C@H]12 239386704 QBMOWYYXFKRTOK-IAKHHDKESA-N 484.986 4.361 0 50 JIAA O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(c2nc(-c3ccccc3)no2)CC1 334163037 UXHLLXIODWVPFW-UHFFFAOYSA-N 453.442 4.204 0 50 JIAA Cc1cnc(-c2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2[C@@H](C)COc2ccccc2)cn1 1875347649 AVWIMSFTBSKTGU-FQEVSTJZSA-N 470.577 4.312 0 50 JIAA CN1CCCC[C@@H](c2nc(-c3ccc(N4CCCC4)cn3)nn2Cc2ccc3ccccc3n2)C1=O 1875347677 CDAMKNZYFIAXRA-QHCPKHFHSA-N 481.604 4.263 0 50 JIAA CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 627940 DLUPXRVLVDNXFK-FQEVSTJZSA-N 489.977 4.296 0 50 JIAA COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N[C@H](C)c1ccccc1 1112428 ZIUFWQDIQUVPGE-MRXNPFEDSA-N 473.558 4.301 0 50 JIAA COc1cc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 1188305 QESNQZPRAIDARK-FQEVSTJZSA-N 461.971 4.106 0 50 JIAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)c1 2861690 BSGGPFGRMPQRCQ-UHFFFAOYSA-N 464.971 4.171 0 50 JIAA CCCC(=O)N1CCN(c2ccc(C(=O)c3ccc(OC)c(Br)c3)cc2F)CC1 6549299 DSHVSUXOWYXVRH-UHFFFAOYSA-N 463.347 4.277 0 50 JIAA COc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 8607823 NZWPYVMKYKDNIK-UHFFFAOYSA-N 489.553 4.253 0 50 JIAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)CCC3CCCC3)CC2)C1=O 11782605 XTGLFYUILGVQFZ-SANMLTNESA-N 490.044 4.029 0 50 JIAA Cc1nc2sccn2c1CN1CCC([C@@H](Cc2ccccc2)N(C)C(=O)C2CCOCC2)CC1 11789831 XZVWFTSLDMLOAI-XMMPIXPASA-N 480.678 4.413 0 50 JIAA CC(=O)Nc1ccc(CN2CCC([C@@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)cc1 11871036 JXFQZBAALIYOHG-HHHXNRCGSA-N 496.677 4.498 0 50 JIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3cccc(F)c3F)CC2)[C@H]1OC 11973353 CXSZLLKTQZBOPL-FOPYESIOSA-N 454.517 4.134 0 50 JIAA CCOC(=O)[C@H]1CCCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)C1 12846159 AEGNDEUHODBNDH-NRFANRHFSA-N 454.530 4.479 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 14166268 HSGWTTMCWXBORP-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA COc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)Cc2csc(-c3ccccc3)n2)cc1Cl 14987650 HXWQJWYPVOESCJ-HKUYNNGSSA-N 453.951 4.031 0 50 JIAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccccc3)CC2)N1CCc1ccccc1 20598900 JESLFPVZTSTTCG-UHFFFAOYSA-N 454.574 4.123 0 50 JIAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 247710659 JAFDGZSPSJQGBP-CWTOASCOSA-N 486.531 4.357 0 50 JIAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H](c2ccccc2F)C1 299770456 SOTMLHXIZFOOKT-CLYVBNDRSA-N 466.528 4.310 0 50 JIAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccccc2-c2ccccc2)CCCN1 1875240689 GHMXPMYXXHZETH-DEOSSOPVSA-N 483.612 4.386 0 50 JIAA COc1ccc(Oc2ccc(S(=O)(=O)NC[C@@H](CO)Cc3cc(F)c(F)c(F)c3)cc2)cc1 1875326452 CGTGEXFELTXJRL-INIZCTEOSA-N 481.492 4.034 0 50 JIAA COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccccc1Cl 1140852 OMIRQORVGLIGPT-UHFFFAOYSA-N 471.937 4.113 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2ccc(F)cc2)cc1 1162894 WAXWXNXWXVJMGS-UHFFFAOYSA-N 460.958 4.295 0 50 JIAA COc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1202866 VZVLIKJOOPKCIT-UHFFFAOYSA-N 458.967 4.221 0 50 JIAA CN(C)C(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12 3962965 GUTYHDCSDBBMGW-UHFFFAOYSA-N 483.971 4.337 0 50 JIAA in-vitro O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1 9933433 UURIBVDULLEJJO-UHFFFAOYSA-N 464.949 4.136 0 50 JIAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@H]3Cc4cc(-c5cncnc5)ccc4O3)cc2)c1 11881496 BUYOXHNQPBQDCN-XMMPIXPASA-N 495.535 4.125 0 50 JIAA O=C(c1cc(C2CC2)nc2ccccc12)N1CCOc2ccc(CN3CCC[C@@H](CO)C3)cc2C1 11966388 KTFJZSORWGERGC-OAQYLSRUSA-N 471.601 4.351 0 50 JIAA COc1ccc(CC(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)cc1OC 14979331 IVSHTOTZMAAFLF-GOSISDBHSA-N 469.534 4.436 0 50 JIAA CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@H]2CC(=O)c3ccccc32)CC1 15005370 MVRAZQAAYNJMLS-ZCYQVOJMSA-N 480.555 4.353 0 50 JIAA O=C(c1ccc(F)cc1)c1ccc(N2CCN([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1 16474442 HWBDWCYOGRUQTM-XMMPIXPASA-N 491.950 4.164 0 50 JIAA CCc1ccccc1N(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(C)=O 17858642 SUCVJOACMCRXKJ-LEABRGHYSA-N 450.538 4.452 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)c3cccs3)cc12 20149488 RLJPXMFKOASPHV-UHFFFAOYSA-N 496.633 4.034 0 50 JIAA CC(=O)O[C@H]1C[C@@H](C(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]3[C@@H](CC[C@H]4C[C@H](OC(C)=O)CC[C@@]43C)[C@H]12 257348863 JMNKERZBPPNMPL-BFSNAVCMSA-N 476.610 4.249 0 50 JIAA COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccsc2)c1 328598147 KLEZFVZVTRRQKG-NRFANRHFSA-N 455.561 4.120 0 50 JIAA CC(C)n1ncc2c(C(=O)NCCc3nccn3C(F)F)cc(-c3ccc4c(c3)OCCO4)nc21 1347729065 PZNVDZZUTFMDDU-UHFFFAOYSA-N 482.491 4.015 0 50 JIAA NS(=O)(=O)c1ccc(CC(=O)N2CCCC[C@H]2CCSc2ccc(Cl)cc2)s1 1472357462 ZNDZSNKGIZBKBM-HNNXBMFYSA-N 459.058 4.155 0 50 JIAA COC(=O)C1(C2(O)CCN([C@H](C)c3nc(C)c(-c4ccc(Cl)cc4)o3)CC2)CCOCC1 1875334243 HBLWMBAOYMOFGK-QGZVFWFLSA-N 462.974 4.161 0 50 JIAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 1049613 MSFRYFRTBBTINC-UHFFFAOYSA-N 484.599 4.421 0 50 JIAA CCOc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1146542 KUZIREIAHSGSCY-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCOc1cc(C=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1OC 2767742 ZITBINOAINQKPL-UHFFFAOYSA-N 487.144 4.449 0 50 JIAA Cc1sc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)cc3)n2C)nc1-c1ccccc1 2880733 JKBOEIGJVDNVIW-UHFFFAOYSA-N 496.593 4.298 0 50 JIAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)ncn1 6142936 KBHGWJDXYNUXRZ-UHFFFAOYSA-N 474.542 4.057 0 50 JIAA COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O 8431798 URMJMPRZBOCPDD-UHFFFAOYSA-N 470.319 4.188 0 50 JIAA O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccc(Cl)cc1Cl 8440654 RYBZVXDARMQBBN-GFCCVEGCSA-N 487.430 4.103 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CCc3sccc3C2)c2c(c1)ncn2CCc1ccccc1 11911580 KRJHYDBFLILACU-UHFFFAOYSA-N 474.586 4.124 0 50 JIAA CC(C)[C@@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O 12381986 WRQSYWOUQFOOPX-ZKTNYTPDSA-N 479.758 4.099 0 50 JIAA CCOc1ccccc1CNc1cc(C(=O)N(C)[C@H](C)c2ccccn2)cc(S(=O)(=O)N(C)C)c1 14754208 UVGIOPBSLHPPKY-LJQANCHMSA-N 496.633 4.176 0 50 JIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 14996135 LUQCRXKLJXSOBS-RUZDIDTESA-N 488.661 4.263 0 50 JIAA CCOC(=O)[C@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)NCCOC)C1 19743113 JYBYLFNAICEAME-KRWDZBQOSA-N 467.591 4.119 0 50 JIAA COc1ccc(Br)cc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1 19889506 OSCKNXLWMRDEED-UHFFFAOYSA-N 458.444 4.240 0 50 JIAA Cc1nonc1CN(C)[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 19939749 KSEMGDOMUZLPFR-INIZCTEOSA-N 489.523 4.206 0 50 JIAA Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 19952740 AAZRXZJBTPVHJS-JXMROGBWSA-N 482.563 4.248 0 50 JIAA C[C@H](CNC(=O)c1cccnc1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 67758601 QKFLXCDUBPLKEW-HXUWFJFHSA-N 464.997 4.255 0 50 JIAA Cc1ccc([C@H]2OCCC[C@H]2CNC(=O)c2cccc(-c3c[nH]c4nc(=O)n(C)c-4c3)c2)cc1 170593957 XCDMPWOYKNAJKT-XUZZJYLKSA-N 456.546 4.086 0 50 JIAA COc1cc(C)ccc1Oc1ccc(NC(=O)N2CCC(C(=O)N3CCCCC3)CC2)cn1 225507657 LBIUPLWXZHBDOR-UHFFFAOYSA-N 452.555 4.447 0 50 JIAA CC(C)(C(=O)N1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1cc(F)cc(-c2nn[nH]n2)c1 1875340455 BTOMICMOQMOPFZ-SFHVURJKSA-N 491.354 4.220 0 50 JIAA c1ccc2c(c1)OC[C@H](Cn1nc(-c3ccc(N4CCCC4)cn3)nc1-c1cnn3ccccc13)O2 1875348281 LSKKMMAWEPYQLU-FQEVSTJZSA-N 479.544 4.095 0 50 JIAA NN1c2ccccc2N(N)C1(c1ccc(Br)cc1)c1ccc(Br)cc1 2325809661 VHRPGLFKHDTJDU-UHFFFAOYSA-N 460.173 4.487 0 50 JIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1OC 836936 JHKWFGMVJSBDIG-QGZVFWFLSA-N 476.813 4.425 0 50 JIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 995076 KLCDGGLWNVBHJR-JOCHJYFZSA-N 462.531 4.227 0 50 JIAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Br 1221192 ZFAGYUFCLGUEKF-HRZAVBMWSA-N 474.310 4.085 0 50 JIAA CCOC(=O)c1c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)sc2c1CCCC2 1820667 GPQHTKQXJHABRS-UHFFFAOYSA-N 491.660 4.460 0 50 JIAA COC(=O)c1sc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)c(C(=O)OC)c1C 2852668 IQOMUSFIAKBJCC-UHFFFAOYSA-N 497.598 4.369 0 50 JIAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2cccs2)CC1 2868187 NNRCJPRVMNRGPB-UHFFFAOYSA-N 499.017 4.158 0 50 JIAA CCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCC 3001520 NXHNYTMBKZAILR-UHFFFAOYSA-N 482.624 4.004 0 50 JIAA CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1 8830286 DAGODNWFBVYTGZ-UHFFFAOYSA-N 459.340 4.117 0 50 JIAA CCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)c(O)c2ccccc21 8836952 ZWDODPTYMIZNTI-UHFFFAOYSA-N 479.577 4.258 0 50 JIAA COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c(OC)cc1NC(=O)c1ccccc1 9971371 AGTMZVPAMGPQKY-LJQANCHMSA-N 473.529 4.256 0 50 JIAA CC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11871320 IRDXNCLGJHAZTD-QHCPKHFHSA-N 461.031 4.260 0 50 JIAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)NCc4nccs4)c(C)c23)cc1 12035872 LQSPCJPYBNDZOU-UHFFFAOYSA-N 453.593 4.210 0 50 JIAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)NCc3cc(F)ccc3C)c2n1C 12151721 CDNSQLPRPKPJMC-UHFFFAOYSA-N 474.536 4.278 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccccc2)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12185675 PIVSLNGYEQHXMB-UHFFFAOYSA-N 492.475 4.223 0 50 JIAA CC(C)C(=O)N1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 12213799 KBSXRNAQEYGUNA-UHFFFAOYSA-N 477.586 4.439 0 50 JIAA Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCCC4)c3=O)nc2c1 12244066 AHUCFTBMRSUKHD-QGZVFWFLSA-N 475.593 4.312 0 50 JIAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CCc2ccco2)CC1 12573306 LZSODMAIGCKLTO-QHCPKHFHSA-N 460.615 4.413 0 50 JIAA CCc1ccc(CNc2cc(C(=O)Nc3ccc(OC)cc3)cc(S(=O)(=O)NC)c2)cc1 14534492 LETCHUBXWLSAEA-UHFFFAOYSA-N 453.564 4.030 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N2CCC(N3CCCCC3)CC2)C4)c1 14976984 GEBJMIBHMLYONK-QFIPXVFZSA-N 492.689 4.323 0 50 JIAA CCn1cc(-c2cc(C(=O)N3CCN(Cc4cccc(F)c4F)CC3)c3ccccc3n2)cn1 20045486 YNNYBGLQLGVZIR-UHFFFAOYSA-N 461.516 4.354 0 50 JIAA COc1ccc2nc(NC(=O)CSC(=S)N3CCN(c4ccccc4)CC3)sc2c1 43214981 GXYTWUHLUIEBCT-UHFFFAOYSA-N 458.634 4.084 0 50 JIAA CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)C[C@@H](C)C(=O)O)[C@@H]2[C@@H]1O 49670165 NPBCMXATLRCCLF-VPYPQICLSA-N 450.660 4.331 0 50 JIAA CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)C1 100699301 PYANQYISILBKSQ-KDYSTLNUSA-N 497.661 4.365 0 50 JIAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]21 100885973 QMCYFRPCUDWEKK-ZHODDXKCSA-N 494.341 4.190 0 50 JIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3C)n2)c(C)s1 299799379 GEQOOWKMDCPVLH-UHFFFAOYSA-N 476.581 4.418 0 50 JIAA Cc1ccc([C@@H](NC(=O)c2ccc(C)c(-c3cn(C4(C(=O)O)CC4)nn3)c2)c2ccccn2)cc1 1875355379 ILXPFGUFHJLGFB-XMMPIXPASA-N 467.529 4.050 0 50 JIAA Cc1cnc(F)c(C(=O)N[C@H](CNC(=O)c2cccc(C)c2N)c2ccc3ccccc3c2)c1 1875389260 IBMZMNVWLBWOHB-HSZRJFAPSA-N 456.521 4.474 0 50 JIAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 1219727 VEJDLLGPBYIWPA-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA COc1ccc(NC(=O)N(Cc2ccc(F)cc2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 1442446 PMQAJGDVDBQAMZ-JOCHJYFZSA-N 465.456 4.340 0 50 JIAA NC(=O)c1c(N[C@@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2507767 PFOCISYMKJQBBA-GOSISDBHSA-N 476.813 4.029 0 50 JIAA Cc1nn(CCCNC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)c(C)c1Cl 2782002 ZQQCIBMBQXYCIH-NSHDSACASA-N 452.731 4.126 0 50 JIAA O=C(Nn1c(S)nc2ccccc2c1=O)c1ccc(COc2ccc(Br)cc2)o1 2789899 AITWXROEHBLKIZ-UHFFFAOYSA-N 472.320 4.004 0 50 JIAA Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 2848576 KTNKRFTZLLKXSV-UHFFFAOYSA-N 453.312 4.177 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2cccc(Cl)c2)cc1 2851725 BOIWKYMQYJOUEB-UHFFFAOYSA-N 495.022 4.187 0 50 JIAA Cc1csc(SCC(=O)NCc2nc(-c3ccccc3NC(=O)c3cccnc3)oc2C)n1 11911501 GWBLOADAJTVTJE-UHFFFAOYSA-N 479.587 4.471 0 50 JIAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2c(-c4ccccc4)noc2C)C3)no1 11996296 JNAFNJDKTWQCIV-UHFFFAOYSA-N 485.544 4.032 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(Cc2ccccc2)C1=O 12037511 YZQYWTHTIQGLAV-CUNXSJBXSA-N 473.598 4.402 0 50 JIAA CO[C@@H](c1ccc2c(c1)CN(C(=O)Cn1nc(C)c3ccccc3c1=O)CCO2)C1CCCCC1 12047460 NVIUODVFLFNWLP-HHHXNRCGSA-N 475.589 4.394 0 50 JIAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)ccc1OC 14985847 CAKGPPCHDQIICA-OAQYLSRUSA-N 483.638 4.184 0 50 JIAA O=C1C[C@H](c2ccccc2)CN1CC(=O)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 14993301 QIUUEZLNBVFMGU-NDMDZEPMSA-N 457.618 4.029 0 50 JIAA Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl 15835751 BVJHJMVOMZLCGK-UHFFFAOYSA-N 498.048 4.188 0 50 JIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2OC)C4)c1 19299747 UZUWEJDVLROJHA-HXUWFJFHSA-N 475.614 4.213 0 50 JIAA O=C(NCCCN1CCOCC1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 22608301 LJWSUJQOJNDSGB-UHFFFAOYSA-N 452.558 4.416 0 50 JIAA CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO 167253016 KJKKMMMRWISKRF-FQEVSTJZSA-N 453.539 4.068 0 50 JIAA investigational COC(=O)CC[C@@H]1CN(C/C=C/c2ccccc2OC)CC[C@@H]1N1CCN(c2ccccc2F)CC1 214718828 MSTNICQTOKBAOW-SIILWBGOSA-N 495.639 4.313 0 50 JIAA COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc(OC)c1OC 253413308 ULEAPSJDQIGCTL-QHCPKHFHSA-N 475.545 4.448 0 50 JIAA biogenic COc1ccc2c(C)c(CC(=O)N[C@H](c3ccccc3)c3nc4ccccc4[nH]3)c(=O)oc2c1OC 334160408 DDCDDSFCBSICRK-XMMPIXPASA-N 483.524 4.443 0 50 JIAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3 409413445 AVVXFKUPTYIUOC-SQJMNOBHSA-N 496.648 4.099 0 50 JIAA biogenic Cc1cccc(O[C@@H](C)c2nnc(N3CCC(CC(N)=O)CC3)n2CCC[C@@H]2CCCCO2)c1C 1289108352 YHWNIWDWKJQACZ-GMAHTHKFSA-N 483.657 4.476 0 50 JIAA Cc1cc(OCC(=O)Nc2cc(Br)cnc2N2CCN(C)CC2)ccc1C(C)C 1875316780 GHRAWKSRJVOCAE-UHFFFAOYSA-N 461.404 4.045 0 50 JIAA O=C1CSc2ccc(S(=O)(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)cc2N1 2325820369 RAQXOPPOCVHQTL-UHFFFAOYSA-N 457.404 4.481 0 50 JIAA CCC[C@@H](C(=O)N(C)C1CC(NC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2Cl)C1)N(C)C 2325839150 KIWLKUPTANLUNT-SGWWDIHISA-N 484.866 4.042 0 50 JIAA CC[C@H](Sc1nc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)nn2C)cs1)C(N)=O 2325851542 BNCWMZCGEBECIN-HNNXBMFYSA-N 483.541 4.100 0 50 JIAA COc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1 972347 HUTLBMQVCHNBTA-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 1052740 RAHSRNOWLMDABS-UHFFFAOYSA-N 472.522 4.474 0 50 JIAA CSc1ccc(Cl)c(C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 1084515 NSOOYWOLSYJFDG-UHFFFAOYSA-N 453.029 4.209 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1146147 ABECNBUBAQCBGK-UHFFFAOYSA-N 468.575 4.150 0 50 JIAA Cc1c(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cnn1C 2776072 DPZVKMNSMQQAJX-NVXWUHKLSA-N 452.868 4.169 0 50 JIAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 4058183 NSDWJQFPGRATOX-UHFFFAOYSA-N 472.014 4.110 0 50 JIAA CC(C)Cn1cc(C(=O)NC[C@@H](c2ccccc2)N2CCCCC2)c(=O)c(C(=O)N2CCCCC2)c1 11979394 RRZOZQGWTRMCNQ-SANMLTNESA-N 492.664 4.087 0 50 JIAA Cc1ccn(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)n1 14981058 WWYZLONNVKAWKM-JOCHJYFZSA-N 475.589 4.394 0 50 JIAA Fc1ccc2cc(CNCCCN3CCOCC3)c(OCCSc3ccccc3)nc2c1 14989921 JBKMZKDWMVOTQG-UHFFFAOYSA-N 455.599 4.357 0 50 JIAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)COc1ccccc1 14993243 QXQFPGWLUOHLKN-OAHLLOKOSA-N 480.546 4.281 0 50 JIAA CC[C@@H](C(=O)Nc1c(C)nn(Cc2c(C)nn(C)c2C)c1C)n1nc(C(F)(F)F)c2c1CCC2 20607567 HDUVSMGAHKLXLU-SFHVURJKSA-N 477.535 4.192 0 50 JIAA O=C(Nc1ccc(N2CCC(NC[C@H](c3ccc(F)cc3)N3CCCC3)CC2)cc1)c1cnccn1 32511608 PDHYIIYHYPAYRZ-HHHXNRCGSA-N 488.611 4.264 0 50 JIAA O=C1NC(=O)C2(CCN(Cc3ncc(C(F)(F)F)cc3Cl)CC2)N1c1ccccc1Cl 263639849 LVSBKJHRKJYYEK-UHFFFAOYSA-N 473.282 4.498 0 50 JIAA COc1ccc(-c2noc([C@H](NC(=O)COc3ccc(Br)cc3)C(C)C)n2)cc1 334163336 YYQLJIJJEDUOCC-LJQANCHMSA-N 460.328 4.400 0 50 JIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc4nc(-c5cccnc5)[nH]c4c3)o2)cc1 1875352856 RRZXXDLXTXASOO-UHFFFAOYSA-N 458.503 4.414 0 50 JIAA COC(=O)C[C@@H]1CN(C(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c2ccc(Br)cc21 2325819739 OOPPCQKGLAVIAG-JQHSSLGASA-N 485.378 4.052 0 50 JIAA O=C(CCC(F)(F)F)N[C@H]1CN(C(=O)CCC(=O)c2cccs2)CCc2ccccc21 2325825992 LAEMQELKICZITH-KRWDZBQOSA-N 452.498 4.296 0 50 JIAA COc1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 817032 LHBKHUMDVKGRJY-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccccc1Cl 2814696 BEECYQJDPQJCOQ-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 6267411 QAEHKNSZSVUAIL-UHFFFAOYSA-N 461.499 4.075 0 50 JIAA COc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Br)cc4C(=O)O)cc3C2=O)c1 9720840 KQECJMCAWLAANO-UHFFFAOYSA-N 495.285 4.209 0 50 JIAA CC(=O)Nc1cc(C(=O)NC[C@H]2OCCc3ccccc32)c2c(c1)nc(C)n2Cc1ccccc1 11911783 DGRRAMXXQCFBID-AREMUKBSSA-N 468.557 4.395 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC(=O)N(Cc2cccnc2)C1=O 12191301 MSCDTFJYSKQQGS-IRPSRAIASA-N 485.559 4.480 0 50 JIAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cccc(Cl)c3)C4=O)CC2)cc1 12218739 BPDHKHBZKCXXKA-UHFFFAOYSA-N 475.976 4.467 0 50 JIAA COc1ccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 12427953 VTGQVTAAZZADRH-DEOSSOPVSA-N 494.551 4.227 0 50 JIAA CCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(Br)o1 14061599 HJIPIJCPKSPXKX-UHFFFAOYSA-N 481.372 4.459 0 50 JIAA COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 14746009 NEEQCHMNWLWDJU-VQTJNVASSA-N 480.527 4.081 0 50 JIAA Cc1cc(C(=O)N2CCc3c(c(C(=O)NC4CCCC4)nn3CC(C)C)C2)c2ccc(F)cc2n1 14746935 KUUNPOIXWQRRDV-UHFFFAOYSA-N 477.584 4.406 0 50 JIAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1=O 14885371 RHSLGMMQLYBBBG-UHFFFAOYSA-N 487.453 4.201 0 50 JIAA Cc1nc(N2CCC(C(=O)NC[C@H]3OCCc4ccccc43)CC2)nc2cc3c(cc12)CCC3 14987972 NNWCKVBADYHVIE-AREMUKBSSA-N 456.590 4.074 0 50 JIAA COc1cc(-n2cccc2)c(Cl)cc1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1 110106198 OLXVQKIIXWQSLV-OAQYLSRUSA-N 451.954 4.103 0 50 JIAA COc1ccc(CCCCC(=O)NCc2ocnc2Cn2cc(-c3ccccc3F)nn2)cc1OC 1875338045 MNUMKIKKUQOPTE-UHFFFAOYSA-N 493.539 4.167 0 50 JIAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl 1170918 PEIBVSJMYMHYKT-KRWDZBQOSA-N 489.812 4.066 0 50 JIAA COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 2487031 ILFVRCNOSVMPSZ-DEOSSOPVSA-N 496.585 4.114 0 50 JIAA Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Br)c2C)CC1 2764513 ZUDNYVKNAKHODP-UHFFFAOYSA-N 479.728 4.283 0 50 JIAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2ccc3c(c2)OCO3)cc1OC 2846585 FWPZGTYLQBSQJB-FTJBHMTQSA-N 461.514 4.315 0 50 JIAA CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 3640228 KTBJQDZHLIYQOJ-XMMPIXPASA-N 494.569 4.404 0 50 JIAA O=C(c1cccc(Cl)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11880549 YOSNLLRJDFHEBD-VWLOTQADSA-N 495.004 4.296 0 50 JIAA COc1ccc(S(=O)(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)c(OC)c1 12211767 VTDARFPNAONQKD-UHFFFAOYSA-N 492.601 4.170 0 50 JIAA CCN(Cc1ccccc1)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 12245125 TXSBYTPZGGIMFZ-NDEPHWFRSA-N 455.558 4.026 0 50 JIAA CC(C)c1c(C(=O)N2CCN(C3CCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 12331495 YYRPDFBSBNTJEA-UHFFFAOYSA-N 450.612 4.215 0 50 JIAA CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccccc1 12558549 VVWWBSYDVRYYOY-KBMIEXCESA-N 473.573 4.408 0 50 JIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 13897743 SHAPIBSCIBLUCU-UHFFFAOYSA-N 454.976 4.175 0 50 JIAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2ccsc2)C3)cc1 14541828 XFCNQIHGZUAIAN-UHFFFAOYSA-N 450.608 4.232 0 50 JIAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)c1OC 14881928 LNOVLLKNQNKOJC-IBGZPJMESA-N 479.577 4.310 0 50 JIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CN2C[C@@H](c4ccccc4)CC2=O)C3)c1 14982552 FCYPJNYTXDRKKS-QHCPKHFHSA-N 486.568 4.108 0 50 JIAA C[C@H](NC(=O)c1ccc(N2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1)c1ccccc1 14990304 FMHZGQROUXLATO-QHCPKHFHSA-N 469.633 4.364 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 15769180 UBXNWZGVDGEZOD-UHFFFAOYSA-N 472.950 4.351 0 50 JIAA O=C(Cc1ccccc1Br)N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169753503 XMCXNJNTQBHBNS-GOSISDBHSA-N 457.347 4.306 0 50 JIAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)N[C@@H](Cc2ccccc2)c2nc[nH]n2)cc1 2049513343 CAEXCWFCZQWLHV-NRFANRHFSA-N 484.512 4.131 0 50 JIAA O=C(N[C@H]1CCc2cc(-c3nn[nH]n3)ccc21)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1 2325853613 WQUXHGVVNNMTST-QHCPKHFHSA-N 465.492 4.276 0 50 JIAA C[C@@H](NC(=O)C(=O)Nc1nc(C(C)(C)c2ccccc2)cs1)c1ccc(N2CCCNC2=O)cc1 2325872959 SWTCCSKYXUVKRW-QGZVFWFLSA-N 491.617 4.205 0 50 JIAA CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1 688641 ZTJGIZVXKAOXDY-QGZVFWFLSA-N 455.466 4.426 0 50 JIAA CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)sc2c1CCC2 951147 SGAMBGBNTSKYBC-UHFFFAOYSA-N 460.511 4.466 0 50 JIAA CCCOc1c(I)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC 2844718 FXEMKIZZZDULAO-LCYFTJDESA-N 469.300 4.495 0 50 JIAA CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 2887089 BRCOEKODBNCOFT-UHFFFAOYSA-N 468.579 4.481 0 50 JIAA CC(C)c1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1 2937515 ULVQGXLSIFQZDD-UHFFFAOYSA-N 455.045 4.279 0 50 JIAA COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1OC 9425745 QNCYBNHHJFXDIN-UHFFFAOYSA-N 465.319 4.096 0 50 JIAA COc1ccc(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)cc(-n3cnnn3)c2)cc1OC 11871579 BDQVLDCXKQHQEV-QHCPKHFHSA-N 455.518 4.154 0 50 JIAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccc(NC(C)=O)cc2)O3)c1 11871870 CSBHDTXWPHOGFL-JOCHJYFZSA-N 478.932 4.486 0 50 JIAA COc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1ccc(N3CCOCC3)cc1)C2 12150694 ZSRARTKJVXSPNQ-UHFFFAOYSA-N 450.560 4.295 0 50 JIAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C[C@H](C)CCC=C(C)C)CC2)C1=O 12159517 WQZHHBAPGYUWOP-ZBLYBZFDSA-N 473.633 4.400 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC(c3ccncc3)CC2)CC(=O)N(C2CCCC2)C1=O 12191562 IVSLZNGBGLXUAS-NDEPHWFRSA-N 459.590 4.126 0 50 JIAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(F)cc3)c(N3CCOCC3)nc2c1 15005779 GTDWBNDMXNIILG-DEOSSOPVSA-N 479.552 4.041 0 50 JIAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 19800540 XXZPDMDINKUTPT-XOYGFPHKSA-N 490.968 4.322 0 50 JIAA COc1ccc(CCNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1 253471068 LFHSAXWUKHLPIM-OAQYLSRUSA-N 487.508 4.117 0 50 JIAA O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCc2c(ncn2CCc2ccccc2)C1 929065089 NCEDOMRIZBLBOS-UHFFFAOYSA-N 476.536 4.125 0 50 JIAA CC(C)C[N@]1C[C@H]1COc1c(I)cccc1-c1nc(-c2ccncc2)no1 1875320375 APAZZCOKZPUNHA-ODCWNRFASA-N 476.318 4.122 0 50 JIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633249 VNKBQSCYKCDXTA-UHFFFAOYSA-N 460.486 4.435 0 50 JIAA C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCC1=O 1057642 IKCGJSFJAPRKDV-NSHDSACASA-N 453.709 4.424 0 50 JIAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 1172591 KYLAPQGMOZIRCF-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(F)cc2)cc1 2876432 KRQRCAYUYWAYBX-UHFFFAOYSA-N 464.465 4.337 0 50 JIAA Cc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2887997 SBHDSWQQHVAGTL-UHFFFAOYSA-N 472.607 4.379 0 50 JIAA CCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2OC)c(C(=O)OCC)c1C 2998074 OTPQWEJZKJGMDQ-UHFFFAOYSA-N 470.341 4.433 0 50 JIAA COc1ccccc1C(=O)N/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1 9160404 KYEAFULETUXFHW-JWGURIENSA-N 474.948 4.355 0 50 JIAA COc1cc(Br)c(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1OC 9851565 PIMUEBKEKTWABB-UHFFFAOYSA-N 472.401 4.121 0 50 JIAA COc1cc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc(OC)c1OC[C@@H]1CCCO1 12331838 RWDBMLWUGORCML-IBGZPJMESA-N 481.636 4.457 0 50 JIAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](N1CC=C(c3ccccc3)CC1)C2 14534768 QQWBGXCLUMXGJB-VWLOTQADSA-N 452.602 4.265 0 50 JIAA O=C(Cc1cccc(F)c1)Nc1cnn(-c2ccc(C(=O)NCc3nc4c(s3)CCCC4)cc2)c1 14879763 SVYPQNFIHULQLP-UHFFFAOYSA-N 489.576 4.458 0 50 JIAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 16156558 JITBAXSPVMHWPK-UHFFFAOYSA-N 487.984 4.023 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)C1 55182738 QSJJIBVJKAPJBA-JOCHJYFZSA-N 493.677 4.166 0 50 JIAA COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@@H](O)COCc1ccc3c(c1)OCO3)CC2 229652824 UMLPUBLNBXHPFF-BCHFMIIMSA-N 483.586 4.019 0 50 JIAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccccc2OC)sc(C)c1C 245242299 YYEOWAPNRSYDNJ-FPDDQMOCSA-N 486.634 4.467 0 50 JIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245255242 GIGLQGALMIHAOR-LDVJMBRRSA-N 463.965 4.354 0 50 JIAA CCCOc1cc(S(=O)(=O)N2CCN(c3ccc(C)cc3)CC2)ccc1Br 1875302149 BOOPGNRIOJYJTO-UHFFFAOYSA-N 453.402 4.057 0 50 JIAA COCc1nc(-c2cc(N3CCOC3=O)ccc2F)n(Cc2ccc(C(F)(F)F)cc2)n1 1875349164 OZAOGDUUALEAPS-UHFFFAOYSA-N 450.392 4.254 0 50 JIAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCn3cccn3)ccc2c1 2049513355 DQFZKAGHLFYFHO-UHFFFAOYSA-N 457.486 4.079 0 50 JIAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc4oc(O)nc4c3)C[C@@H]3CCCC[C@@H]32)c1 2325871566 QGQLHHDBWSVGNJ-UWJYYQICSA-N 451.498 4.138 0 50 JIAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C(=O)O)C(Cl)(Cl)Cl)cc1 939619 KGCIMRNBIBUBEK-MRXNPFEDSA-N 460.770 4.106 0 50 JIAA Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)c(=O)n(-c2ccccc2)n1C 1058982 PHPGZZRUNGZNLH-UHFFFAOYSA-N 492.461 4.465 0 50 JIAA Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 2876191 JVQINDRBDODTFC-UHFFFAOYSA-N 462.930 4.284 0 50 JIAA COc1ccc(C[C@@]2(CCC(=O)NCCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)c(F)c1 12054385 RXHZSAHMAZFCFF-HSZRJFAPSA-N 466.475 4.184 0 50 JIAA COc1ccc([C@H](C)N(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)cc1 12245219 YTIUWHFYBVXJEG-HMILPKGGSA-N 489.547 4.036 0 50 JIAA CC[C@H](NC(=O)Cn1cc(NC(=O)COc2ccccc2)cn1)C12CC3CC(CC(C3)C1)C2 12278890 MMTHGTKYWUIMOG-KROKWJMESA-N 450.583 4.012 0 50 JIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OCCO)cc2)CC1 14953846 OLMYRPCPHVRBOR-LJAQVGFWSA-N 494.655 4.194 0 50 JIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NCc4ccccc4)C3)c2C1=O 14988355 YLHIWUBGHVEPKO-IEBWSBKVSA-N 474.586 4.033 0 50 JIAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)c1ccc(C)cc1 14999371 JYCVEDCTVWBCIB-UHFFFAOYSA-N 473.617 4.443 0 50 JIAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N(C)CCc4ccccn4)c3C3CC3)nc1-2 15067825 WPLGCOPQUCBFKC-UHFFFAOYSA-N 480.572 4.024 0 50 JIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 137936567 TUNZUIDDKABGKM-ISJGIBHGSA-N 458.514 4.372 0 50 JIAA COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc(Cl)ccc1Cl 220962462 IASUIWKAFIUUIH-UHFFFAOYSA-N 456.347 4.238 0 50 JIAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 225500211 KJFGKTCUZBLYNB-XMMPIXPASA-N 465.956 4.295 0 50 JIAA O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Br)cc1 239425853 VJNUYFLJBGDSDN-IKRAPHRESA-N 478.342 4.268 0 50 JIAA CSCC[C@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc(C)no1 1776111611 HBISIRDZLPGJOD-KRWDZBQOSA-N 453.520 4.206 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)COc1ccccc1C 1848442519 OSZUYKSMFCEGAW-UHFFFAOYSA-N 460.939 4.475 0 50 JIAA Cc1nc(-c2nc[nH]n2)sc1C(=O)N[C@@H]1CCN(C(C)(C)C)[C@H]1c1ccc(Cl)c(F)c1 1875334463 OZLPWQPYGDZRPK-CVEARBPZSA-N 462.982 4.373 0 50 JIAA O=C(N[C@H]1CCCN(C(=O)C2(c3ccc(F)cc3Cl)CC2)C1)c1cnn(CC2CCCC2)c1 2325828632 MVEJJKRVELEZRZ-FQEVSTJZSA-N 472.992 4.318 0 50 JIAA CC(C)(C)[C@@H](C(=O)N[C@@H]1COc2ccccc2NC1=O)n1cc(-c2ccc(C(F)(F)F)cc2)nn1 2325851236 STEULRSLKHSGDZ-UYAOXDASSA-N 487.482 4.067 0 50 JIAA O=C(O[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F)c1ccc(-n2[nH]c(O)nc2=O)cc1 2325877116 JOQBCHTWSWTHKB-ZDUSSCGKSA-N 492.635 4.143 0 50 JIAA COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Cl 2853956 PWDGZXNCXMYQIY-UHFFFAOYSA-N 461.923 4.272 0 50 JIAA CN(Cc1cccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)c1)Cc1cccc2ccccc12 11970854 LKENJIPIZOLYJD-GDLZYMKVSA-N 487.644 4.174 0 50 JIAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N2CC[C@H](c3ccccc3Cl)C2)c1 12038490 NHUYATXAYTZBNB-IBGZPJMESA-N 466.969 4.133 0 50 JIAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)C(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 12246076 YQPUGMWPYBGNKN-LJQANCHMSA-N 495.583 4.337 0 50 JIAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1cccc(N2CCCC2=O)c1 12247074 FLJOQYXLBLRVSO-UHFFFAOYSA-N 498.612 4.071 0 50 JIAA COc1cccc(CO[C@@H]2CN(Cc3cc4ccccc4o3)CC(=O)N(Cc3ccccn3)C2)c1 14541967 KTYKTJNZSMMIRV-AREMUKBSSA-N 471.557 4.266 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](NCc1cccc(C(F)(F)F)c1)CC2 14755336 DPMYDFQZQXJYOP-HXUWFJFHSA-N 456.512 4.358 0 50 JIAA O=C1CC[C@H](N2CCN([C@@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl 20235235 MDKYWBZZNZXBGM-LOSJGSFVSA-N 452.042 4.396 0 50 JIAA COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1OC 20259182 HKHUHKUJCYQQMN-UHFFFAOYSA-N 469.588 4.264 0 50 JIAA CCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cccc(Cl)c3)C2)cc1 22917710 LQQFFZWRDNXNEW-AHWVRZQESA-N 479.024 4.183 0 50 JIAA Cc1cc(=O)c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(C2CC2)n1Cc1cccs1 64074704 DVZLONKJGLLUNP-XMMPIXPASA-N 487.669 4.459 0 50 JIAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c(C(=O)OCC)c1C 409274297 OSDZKVIDMNLTOC-UHFFFAOYSA-N 477.608 4.118 0 50 JIAA O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)CC1 600657 BSPMYKLEFGUTSI-UHFFFAOYSA-N 455.602 4.053 0 50 JIAA in-vitro COc1cc(Cc2ccc(NC(=O)C(F)(F)F)c(OC)c2)ccc1NC(=O)C(F)(F)F 828311 XRXNJYXNSAHKHQ-UHFFFAOYSA-N 450.335 4.296 0 50 JIAA CN(c1ccccc1C(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccccc1 1129353 GBMHAIOOEHODKP-UHFFFAOYSA-N 492.338 4.369 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(C)cc2)c2ccc(F)cc2)cc1 2888522 RGYJZQVJSVCYKB-UHFFFAOYSA-N 488.606 4.247 0 50 JIAA CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccccc1 9090552 VVWWBSYDVRYYOY-DFBJGRDBSA-N 473.573 4.408 0 50 JIAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CCCC2 9130321 ULZZVCGHDNJSKX-WFASDCNBSA-N 479.484 4.428 0 50 JIAA COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9845912 GKGJRTSBRCZBHR-UHFFFAOYSA-N 492.956 4.326 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)cc2)CCO3)C1 12097616 IJKVSTZYHQNDKU-RUZDIDTESA-N 492.664 4.120 0 50 JIAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4ccc(SC)cc4)CC3)C2=O)c1OC 12099394 PKSMMJWSCGYGDN-AREMUKBSSA-N 483.634 4.148 0 50 JIAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN([C@@H](C)Cc1cccc(C(F)(F)F)c1)CC2 14732659 OVFCICFHOQONRT-SFHVURJKSA-N 474.527 4.350 0 50 JIAA CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16475052 ZAFNFCNPQDEPLQ-AWEZNQCLSA-N 457.379 4.432 0 50 JIAA COC(=O)c1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1 18093674 BSKJXXDYSOEPLY-QHCPKHFHSA-N 457.555 4.350 0 50 JIAA CCCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCN(c4ccccc4F)CC3)ccc12 64031634 JSEZQYMTLOEEQY-UHFFFAOYSA-N 470.570 4.283 0 50 JIAA C[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCCCC1 100289209 ZJWOQDNWWXZPPJ-FOVJLYNBSA-N 468.347 4.353 0 50 JIAA COC(=O)CC[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 206122692 AZWYERBMXBSWEV-YKSBVNFPSA-N 490.570 4.066 0 50 JIAA Cc1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccn3)CC2)[nH]c2ccc(Cl)cc12 299762997 ODFVZLUDEOKCNQ-NRFANRHFSA-N 492.023 4.116 0 50 JIAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 916068946 HIZKQZVDHISWHM-UHFFFAOYSA-N 473.595 4.418 0 50 JIAA CC(C)[C@H]1c2cc(F)ccc2CCN1C(=O)Nc1ccc(S(=O)(=O)N=S(C)(C)=O)cc1 2325828651 NMYFFHIPUVKCGI-FQEVSTJZSA-N 467.588 4.029 0 50 JIAA CC(C)(C)n1cc(-c2nnc(N3C[C@@H]4C[C@H]3[C@H]3C[C@H]34)n2C[C@H]2CCCCO2)c(Br)n1 2325839308 PEGRPBYFTIKMAE-IWSXDTNSSA-N 475.435 4.073 0 50 JIAA O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)N[C@H](c1ccccc1)c1nc[nH]n1 2325854027 LKWYCSJXSKLQFN-HSZRJFAPSA-N 450.506 4.023 0 50 JIAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1009163 QMUNBCCBVSXXRR-UHFFFAOYSA-N 466.423 4.466 0 50 JIAA O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2nc(-c3ccccc3)cs2)CC1 1076447 CAVIARHZIDKSEG-UHFFFAOYSA-N 450.955 4.007 0 50 JIAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1087584 DZBGLDASIFEXSD-FQEVSTJZSA-N 483.391 4.268 0 50 JIAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c(C(F)F)cc(C4CC4)nc12)CC[C@H](C)C3 2778341 MNRVWXHSGLUKLK-JTQLQIEISA-N 484.532 4.133 0 50 JIAA COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2842098 KICQCVMHYCIBKG-UHFFFAOYSA-N 464.513 4.459 0 50 JIAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(OC)c1OC 3072077 YMYXMHUEISULMZ-YVLHZVERSA-N 462.911 4.041 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)/C=C/c1cc(F)ccc1F)C2 12050697 BAFZHEPSLGKLHC-GORDUTHDSA-N 453.514 4.258 0 50 JIAA CCn1cc(C(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)cn1 12282525 QRHBLEJCWFAGKK-UHFFFAOYSA-N 473.533 4.204 0 50 JIAA CC(C)Cn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c(C(=O)N2CCCCC2)c1 14986333 FCDYTYJJWZBFND-UHFFFAOYSA-N 463.500 4.079 0 50 JIAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4nc(C)cs4)c3C3CC3)n2)cc1F 15069981 GQFPIJGSGVXOMN-UHFFFAOYSA-N 464.526 4.049 0 50 JIAA CSc1ccc(CNC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760229 NMDSTAQBNKTZFS-UHFFFAOYSA-N 458.587 4.075 0 50 JIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)c1ccccc1 248260318 VXQBLUYFLVLSSJ-UVZNROCMSA-N 479.374 4.316 0 50 JIAA Cc1nc2ccc(CC(=O)N3CCCOc4cccc(c4)CC[C@H]4CCCCN4C(=O)C3)cc2[nH]1 1857706557 LCUNPVMOKNNUHO-HSZRJFAPSA-N 474.605 4.039 0 50 JIAA Cc1cnc(Cl)c(C(=O)N2CC3(CCN(C(=O)c4c(F)ccc(F)c4Cl)CC3)C2)c1 1875383127 HVFRGZFBCWTVRJ-UHFFFAOYSA-N 454.304 4.353 0 50 JIAA O=C(NCc1ccccc1CN1CCC[C@@H]1CO)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325850457 ZLZTUIRFQSOUEW-HSZRJFAPSA-N 493.995 4.266 0 50 JIAA CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl 630309 BBGZLVONCXZFBZ-MRXNPFEDSA-N 484.357 4.379 0 50 JIAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 892350 NPJUFYGJHKURJS-UHFFFAOYSA-N 462.575 4.206 0 50 JIAA COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 1174149 FEYFGUXWKVWMNP-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA CCOC(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2212766 BNBAKYAPMFKSKY-ZDUSSCGKSA-N 494.354 4.093 0 50 JIAA COC(=O)c1sc2ncn3nc(-c4ccc(Cn5cc(Br)cn5)cc4)nc3c2c1C 2798564 BCMXWYWZBSOBMX-UHFFFAOYSA-N 483.351 4.108 0 50 JIAA CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 3810905 YDZYKNJZCVIKPP-VWLOTQADSA-N 498.587 4.070 0 50 JIAA investigational CN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(Br)c1 4196743 SNKVTMYVUGIZQE-GOSISDBHSA-N 461.743 4.316 0 50 JIAA COC(=O)c1cc(CNC(=O)COc2ccccc2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 11981857 JIBLKQNHVUEYOR-UHFFFAOYSA-N 492.959 4.492 0 50 JIAA O=C(CSc1ncccn1)NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 12279866 LLJLHZVEHJBSEC-GOSISDBHSA-N 450.951 4.490 0 50 JIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 12281551 JXKMUQLNZFIGQV-VPUSJEBWSA-N 469.585 4.007 0 50 JIAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H]1CCCO1 14988901 MVVJQXCJVAOTMI-XMMPIXPASA-N 492.538 4.238 0 50 JIAA CC[C@H](C(=O)Nc1c(C)nn(Cc2cn(CC)nc2C)c1C)n1nc(C(F)(F)F)c2c1CCC2 20607566 DFRBFZVXRVTOFK-GOSISDBHSA-N 477.535 4.367 0 50 JIAA COc1cc2c(cc1OC)[C@@H](NC(=O)[C@H](Cc1cn(C)c3ccccc13)NC(=O)OC(C)(C)C)CC2 263586323 SQIXMSKJOPNNOZ-VXKWHMMOSA-N 493.604 4.435 0 50 JIAA biogenic CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 1059611 BFMHJDVSRWNYDT-QGZVFWFLSA-N 467.595 4.145 0 50 JIAA Cn1nc(-c2ccc(N3CCCCC3)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2c1=O 2209811 WOWQRPZZKIZYMC-UHFFFAOYSA-N 474.586 4.392 0 50 JIAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2818323 IVAPJEYFXLHQHJ-UHFFFAOYSA-N 481.574 4.022 0 50 JIAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)c(OC)c1Cl)CCO2 11783541 NSBZVSLFJDQXGD-NRFANRHFSA-N 489.012 4.279 0 50 JIAA COc1ccccc1-c1nc2cc(C(=O)NC[C@@H]3OCCc4ccccc43)cc(NC(C)=O)c2n1C 11786649 LEXWZOPCSYGECN-VWLOTQADSA-N 484.556 4.251 0 50 JIAA COCC(=O)Nc1cc(C(=O)NCc2ccccc2C(F)(F)F)c2c(c1)nc(-c1ccncc1)n2C 11908984 ZRYZPHLUWOACSY-UHFFFAOYSA-N 497.477 4.169 0 50 JIAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN([C@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 11980593 JLGGGOQUZRBEHB-HYBUGGRVSA-N 480.653 4.328 0 50 JIAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)Cc2c(C)[nH]c4ccccc24)CCO3)C1 12098549 WPCWXOMXMIEYSQ-QFIPXVFZSA-N 461.606 4.298 0 50 JIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2cccc(OCCO)c2)CC1 12164604 FWAQACWCVXADEL-GDLZYMKVSA-N 494.655 4.194 0 50 JIAA COC(=O)c1cc(CNC(=O)c2cccc(Cn3cccn3)c2)cc(NC(=O)c2ccc(F)cc2)c1 12196749 UBVOZJRMEYDASG-UHFFFAOYSA-N 486.503 4.039 0 50 JIAA COc1cccc([C@H]2CC(=O)Nc3c2c(=O)n(Cc2ccc(F)cc2)c2nc4ccccc4n32)c1OC 12371638 DXKUTDWNLNRFOJ-LJQANCHMSA-N 498.514 4.328 0 50 JIAA COc1cc(C(=O)N(C(C)C)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc(OC)c1OC 12382429 INXIHLXUXYUMRF-HSZRJFAPSA-N 454.567 4.363 0 50 JIAA C[C@H](c1cccnc1)N(C)C(=O)c1cc(NCc2ccsc2)cc(S(=O)(=O)N2CCCC2)c1 14539072 CNMOHYLDNWXNPU-GOSISDBHSA-N 484.647 4.373 0 50 JIAA Cn1cnnc1[C@H]1CCCN(Cc2cc3ccc(Cl)cc3n(CCc3ccccc3)c2=O)C1 20271193 UQUPDVQXDYWSPF-NRFANRHFSA-N 461.997 4.406 0 50 JIAA O=C(Nc1cccc(N2CCC(NCCN3CC[C@@H](c4ccccc4)C3)CC2)c1)c1cccnc1 23359897 MKRPCQBZRKTOBP-RUZDIDTESA-N 469.633 4.382 0 50 JIAA CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3cc(Cl)ccc3c2=O)CC1 96027682 ZFHLNNIPFRBLDG-UHFFFAOYSA-N 487.069 4.448 0 50 JIAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)c1 239038383 DBHKTQLGYSTHKU-BVZTZJLFSA-N 474.557 4.188 0 50 JIAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)[C@@H]4CCCCCN4C)c(C)o3)c2)cc1 299769793 QFWWAPTVPDXBJD-VWLOTQADSA-N 490.604 4.467 0 50 JIAA Cc1nc(NC(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)ccc1-c1cnn(C)c1 1875307364 BXJLPZFMVIIFMH-UHFFFAOYSA-N 461.835 4.296 0 50 JIAA COc1c(Cl)cccc1C(=O)N1CC[C@H](CN(C)C(=O)c2cc(Cl)ncc2Cl)C1 1875383363 QWOLYWNYZBHHKV-GFCCVEGCSA-N 456.757 4.285 0 50 JIAA Cn1ncc(C(=O)NC[C@@H]2CC[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3C2)c1Cc1ccccc1 2325825448 QFFYQDIUZWHWQL-VSKRKVRLSA-N 466.626 4.414 0 50 JIAA CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 936486 WZBZLSWURXBUIS-UHFFFAOYSA-N 473.820 4.321 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1056311 PBRZVMOIDBTDFH-UHFFFAOYSA-N 482.558 4.014 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)cc1 1148410 DJIIUAZDKKMPMR-UHFFFAOYSA-N 458.514 4.422 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(C)cc2)cc1Br 1174662 RMXFVOCVNHATPP-UHFFFAOYSA-N 495.439 4.220 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@H]2c2ccc(F)cc2)CC(=O)N(Cc2cccnc2)C1=O 12191302 MSCDTFJYSKQQGS-ABYGYWHVSA-N 485.559 4.480 0 50 JIAA Cc1ccc(C)c(N2CCN(C(=O)c3cnn(-c4nccc(-c5cccs5)n4)c3C)CC2)c1 12242911 HSKVKBXZUNEEMZ-UHFFFAOYSA-N 458.591 4.278 0 50 JIAA COc1ccc(-c2noc(CN(C(=O)c3ccccc3I)C(C)C)n2)cc1 12382435 PDGZZQWWADUWPT-UHFFFAOYSA-N 477.302 4.401 0 50 JIAA O=C(NC1CCCCCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)N2CCCCCCC2)c1=O 14882157 VAPFKJMGBBTWBA-JOCHJYFZSA-N 471.642 4.276 0 50 JIAA CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 14978878 IZOMMNQKTNHZEM-UHFFFAOYSA-N 473.573 4.228 0 50 JIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1 64859555 OCNSAYQJDKJOLH-XNLVISPGSA-N 467.002 4.062 0 50 JIAA in-vitro CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 299801002 WWMSJHPTBXBCIO-JOCHJYFZSA-N 474.548 4.314 0 50 JIAA CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CC(Cc3ccccc3)(c3ccccc3)C2)cc1 1875324894 NCQOXXXOVOXICN-UHFFFAOYSA-N 462.615 4.400 0 50 JIAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(F)c(Cl)c1 664947 KCTKMSOWDSMJIQ-UHFFFAOYSA-N 462.930 4.018 0 50 JIAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 730257 QWHBMSUTMAKGAQ-INIZCTEOSA-N 462.761 4.441 0 50 JIAA Cc1cccc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3Cl)nc12 1074069 JBRATVJMVSJDFC-UHFFFAOYSA-N 479.989 4.484 0 50 JIAA Cc1oc2cc(OC(=O)N3CCOCC3)ccc2c(=O)c1Oc1ccccc1Br 1135521 RXMIEDLIKWFUOX-UHFFFAOYSA-N 460.280 4.487 0 50 JIAA biogenic Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCOCC2)cc1Cl 1137090 SZRLNRBMMZNPHJ-VQTJNVASSA-N 497.979 4.343 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccc(Cl)cc2)cc1 1145851 GVSCMOQTXIAURS-UHFFFAOYSA-N 490.965 4.200 0 50 JIAA CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2830521 HPEVVJFLWREGPE-UHFFFAOYSA-N 492.630 4.391 0 50 JIAA Cc1ccc(C(=O)N/C(=C\c2cc(-c3ccccc3)nn2-c2ccccc2)C(=O)N2CCOCC2)cc1 4497785 VBLFNFFUPNIIJM-HFTWOUSFSA-N 492.579 4.477 0 50 JIAA CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C/C(C)=C/c3ccccc3)C2=O)cc1 8433071 CYBOOJVVMIMOIV-FNBOUAQFSA-N 450.516 4.485 0 50 JIAA COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 11783908 WFASGJSBRKLYIZ-PTGVWUEVSA-N 490.600 4.347 0 50 JIAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccnc3)CC2)c1 12151845 ZPPYRSFZXJIPFF-HSZRJFAPSA-N 465.623 4.322 0 50 JIAA O=C(CC1=CCCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12244192 AIFLJVHWQSKRIE-HHHXNRCGSA-N 492.645 4.262 0 50 JIAA Cc1cccc(CNc2cc(C(=O)N3CCc4ccccc4C3)cc(S(=O)(=O)N(C)C)c2)c1 14745373 MMUXZSWARLXDHM-UHFFFAOYSA-N 463.603 4.056 0 50 JIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2C(F)(F)F)CN1Cc1ccc2ccccc2c1 14880643 MLLZSYDJKKHHLX-KNQAVFIVSA-N 456.464 4.405 0 50 JIAA O=C(c1ccco1)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1 14975062 UAOZEFANLDJMCR-UHFFFAOYSA-N 463.553 4.425 0 50 JIAA CCC(=O)N1CCN(CCOc2ccc(CN(C)Cc3cc4ccccc4s3)cc2)CC1 14979844 LKOREGAWSAXYMX-UHFFFAOYSA-N 451.636 4.466 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1 15659532 GLSGSXCVEACNEU-QCHPHUCNSA-N 489.622 4.002 0 50 JIAA Cc1ccc(-c2nn(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc23)cc1 19928822 APCJGQAMTHTAOT-UHFFFAOYSA-N 466.585 4.106 0 50 JIAA COC(=O)c1sc2nc(CN(C)[C@@H]3CCOC3)ccc2c1NC(=O)c1ccc(C)cc1C 55309233 FVQJLMKQKURXIL-QGZVFWFLSA-N 453.564 4.173 0 50 JIAA C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)N1CCOCC1 229997887 ICOHPFWDUVZEQJ-ZDJNHPEVSA-N 475.928 4.244 0 50 JIAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)sc(C)c1C 245310310 ICVOBUZHHHQLHR-JSXRDJHFSA-N 492.597 4.282 0 50 JIAA COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1O)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623631 CFAXAYQGTKWSNM-LJQANCHMSA-N 473.481 4.286 0 50 JIAA biogenic COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Cn1ccc(=O)c3ccccc31)CC2 303083505 WRFXIHOQRWJLRH-NDEPHWFRSA-N 454.526 4.193 0 50 JIAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2cc3c(cc2O)OCO3)cc1 824655255 YTTVIDCJQQZQQN-FQEVSTJZSA-N 474.513 4.197 0 50 JIAA biogenic CCc1c(C(=O)N2CCOC[C@@]2(CO)c2ccccc2)cnn1-c1ccc(Cl)cc1Cl 1875343758 TVJQXORGCAONGV-QHCPKHFHSA-N 460.361 4.102 0 50 JIAA Cc1ccc(-n2c(Sc3nc4c([nH]c3=O)CCCC4)nc3cc(Cl)ccc3c2=O)cc1 1875362470 GWKCQCVTIMZWBY-UHFFFAOYSA-N 450.951 4.461 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 661427 WJCFCZRFYDQPHH-UHFFFAOYSA-N 485.389 4.210 0 50 JIAA COc1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 670015 MPQKNLMVSPDXKO-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 1187870 XDJFIKWBKYTBRW-KRWDZBQOSA-N 458.798 4.231 0 50 JIAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c1 1193788 XXDCMKMHDUXKPE-KRWDZBQOSA-N 476.813 4.425 0 50 JIAA COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 2975768 BVSKXXGJJNFXHX-JOCHJYFZSA-N 451.906 4.116 0 50 JIAA CCCN(CCC)C(=O)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(C)C 8440932 ALEYJSGKQYGQPA-QHCPKHFHSA-N 453.583 4.351 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3scnc3-c3ccccc3)CCC(=O)N2)cc1OC 11840318 WPCRKCAIAMXINI-SANMLTNESA-N 479.602 4.115 0 50 JIAA C[C@H](c1cccs1)N(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 11913235 APWGQNPBQABMKO-SJORKVTESA-N 494.642 4.437 0 50 JIAA O=C(NC[C@H]1CCC2(CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)O1)c1ccco1 12024907 AUTNGTQMCMMHRU-HXUWFJFHSA-N 454.958 4.062 0 50 JIAA COc1cccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1 12037806 HOCROXDBMSALBJ-VWLOTQADSA-N 475.637 4.479 0 50 JIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2ccc4c(c2)OCO4)O3)c1 12470541 GROZHMGXXRGEJN-IBGZPJMESA-N 481.932 4.415 0 50 JIAA CN(C)CCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2c[nH]c3ccccc23)C1 14740822 CGKQARUNZMWKBZ-WIOPSUGQSA-N 488.676 4.242 0 50 JIAA CCOC(=O)[C@@H]1CCCCN1C(=O)c1cc(-c2cccc3ccsc23)cc(-n2cnnn2)c1 14991229 BDDUYYXAYFNLQG-NRFANRHFSA-N 461.547 4.102 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 16393414 XFUDCBVPMWEVBB-UHFFFAOYSA-N 477.630 4.073 0 50 JIAA COc1ccc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)c(OC)c1OC 16677737 OLFHJTUSARVQCS-HSZRJFAPSA-N 459.550 4.218 0 50 JIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NC4CCCCC4)C3)c2C1=O 39490481 JBGAOVQKNLOBEM-IRXDYDNUSA-N 466.607 4.166 0 50 JIAA CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1 43172134 YYOOFJZTRCPVFD-UHFFFAOYSA-N 465.483 4.109 0 50 JIAA in-vivo COc1cccc(CC(=O)N2CC[C@H]3[C@@H](CCCN3C(=O)[C@H](C)Oc3cccc(Cl)c3)C2)c1 43633014 HZTIOJPSPXCLNU-WXVUKLJWSA-N 470.997 4.198 0 50 JIAA CC1=C(CC(=O)N2CCC[C@H]2C(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101648228 SPKMYPWQGOEQLV-SKLNUOQQSA-N 453.535 4.357 0 50 JIAA COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1 222095878 HJKGDCXPISYNCT-UHFFFAOYSA-N 460.911 4.487 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)CC2)cc1 239439248 ZQIWBQZATGLITM-AMWKKKPOSA-N 490.600 4.050 0 50 JIAA CN1C(=O)[C@@H]([C@H](c2cccc(Cl)c2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 248026317 MHDZPHVLUJLIQC-WBDAEOGXSA-N 472.928 4.375 0 50 JIAA COc1ccc(CCNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1 253471066 LFHSAXWUKHLPIM-NRFANRHFSA-N 487.508 4.117 0 50 JIAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCCN1CCC(c2ccccc2)CC1 299757399 JDJHMXJUFIMZON-HHHXNRCGSA-N 468.041 4.307 0 50 JIAA O=C(OCc1nnnn1Cc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 725946143 BKZXNNLSODICSW-RNXOBYDBSA-N 495.583 4.391 0 50 JIAA FC(F)COc1cnc(-c2noc(-c3cnnn3-c3cc(C(F)(F)F)ccc3Cl)n2)cn1 904736594 FEPXYDGZWLCBJR-UHFFFAOYSA-N 473.749 4.090 0 50 JIAA CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)Nc1cnn(-c2cnc3ccccc3n2)c1 1875352108 UHFGDZCRFHDNKZ-UHFFFAOYSA-N 452.522 4.302 0 50 JIAA C[C@H](NC(=O)C(=O)Nc1nc(C(C)(C)c2ccccc2)cs1)c1ccc(N2CCCNC2=O)cc1 2325872958 SWTCCSKYXUVKRW-KRWDZBQOSA-N 491.617 4.205 0 50 JIAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 628876 SXLHCXLXLKDCFY-UHFFFAOYSA-N 476.576 4.004 0 50 JIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2ccc(C)cc2)cc1 870041 LNOTVFXZQWRICI-UHFFFAOYSA-N 454.548 4.236 0 50 JIAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1 1174350 NPXJSMQCQYIQAH-UHFFFAOYSA-N 451.342 4.151 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)cc1Cl 2869144 UCSORIQELMFKIH-ZDUSSCGKSA-N 487.803 4.151 0 50 JIAA Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4ccccc4o3)[C@@H]2C(C)C)cc1 9427202 NBDCKYLYCPCAON-VGOFRKELSA-N 473.620 4.132 0 50 JIAA COCC(=O)Nc1cc(C(=O)N2CC=C(c3ccccc3)CC2)c2c(c1)nc(-c1ccncc1)n2C 11782327 ZFMKGOYUHYCEAT-UHFFFAOYSA-N 481.556 4.150 0 50 JIAA COc1ccc(N2C(=O)CN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)CC23CCCC3)cc1 12218403 OHUZOPTUCDBGHN-UHFFFAOYSA-N 472.589 4.359 0 50 JIAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1 12332717 AMURXFXPHJZKFQ-VWLOTQADSA-N 468.557 4.173 0 50 JIAA Cn1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c2ccccc21 12451150 JWRJOYFMYUFNGV-RUZDIDTESA-N 497.639 4.409 0 50 JIAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14541524 ZZKMFLIDZQBZGQ-OAQYLSRUSA-N 467.610 4.070 0 50 JIAA Cc1noc(C)c1CC(=O)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14991112 GLZJHBBZEPFPKC-UHFFFAOYSA-N 489.616 4.436 0 50 JIAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 16700316 HWAQESMXKMAFPC-JDCXBEBJSA-N 472.591 4.040 0 50 JIAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 100918267 LQOBPOHJSCCTMD-LATRNWQMSA-N 452.304 4.022 0 50 JIAA COc1ccc(NC(=O)c2c(O)[nH]c3c(Br)cc(Br)cc3c2=O)cc1 144663959 DSXJHESLERYALX-UHFFFAOYSA-N 468.101 4.020 0 50 JIAA COc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccccc2NS(C)(=O)=O)C1 252478374 AKOKOFSOCCRHQZ-IBGZPJMESA-N 455.561 4.120 0 50 JIAA CCOC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2(C)C)cc1 1201249432 DDALDWZNOYBYNM-IERDGZPVSA-N 455.530 4.307 0 50 JIAA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(Cl)cc2c(C)cc(=O)oc12 1848443303 FGTDILILHCIAHO-KRWDZBQOSA-N 479.916 4.417 0 50 JIAA O=C(O)[C@H](Cc1cncc(Br)c1)NCc1c[nH]nc1-c1ccc(C(F)(F)F)cc1 2325876383 TYEKXSUTDQFPGN-INIZCTEOSA-N 469.261 4.039 0 50 JIAA O=C1C[C@@H](Cc2ccc(C(=O)O[C@H](c3cc(Br)cs3)C(F)(F)F)cc2)C(=O)N1 2325877270 NOIXQBUDNNZDIS-IAQYHMDHSA-N 476.270 4.176 0 50 JIAA CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 670237 BVZAJOYDXJRMGX-UHFFFAOYSA-N 452.576 4.078 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3n2)cc1 674182 HNUBMOVLDYGBPD-UHFFFAOYSA-N 478.862 4.049 0 50 JIAA Cc1cccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc(C)n4)C5=O)cc3C2=O)n1 830237 YKFDYQYHVUZDME-UHFFFAOYSA-N 490.475 4.487 0 50 JIAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 1129868 HNNQPLHKDJZRMS-HIPSJFSSSA-N 488.949 4.264 0 50 JIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 1232327 IQAZWRFJSYBQLG-INIZCTEOSA-N 462.786 4.117 0 50 JIAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1 1895776 FCRRSPLLAJNBRY-UHFFFAOYSA-N 471.589 4.218 0 50 JIAA COC(=O)C(C(=O)OC)[C@@H](c1ccc(Br)cc1)[C@@H](C)C(=O)c1ccc(F)cc1 2853141 KSMDRHDZNOSKLH-SJKOYZFVSA-N 451.288 4.153 0 50 JIAA Cc1ccc(SCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2968938 HAIHAXAVCBYZGW-UHFFFAOYSA-N 470.616 4.462 0 50 JIAA COC(=O)c1nn(-c2ccc(Br)cc2C(C)(C)C)c(Br)c1C(=O)OC 4542262 SGVJPAIBOQLXJZ-UHFFFAOYSA-N 474.149 4.268 0 50 JIAA CCOC(=O)c1c(N2C(=O)C[C@@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CC[C@@H](C)C2 10382017 GWYPMFWMYKKZKK-SJKOYZFVSA-N 473.572 4.172 0 50 JIAA Fc1cccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)c1 11974756 WFWVGKQXTYAIQP-UHFFFAOYSA-N 495.668 4.269 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 11979524 JQXQPWNMOHRFQZ-SZNDQCEHSA-N 489.519 4.060 0 50 JIAA COc1cc(C)c(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2nonc2C)cc1C 11997960 UTAKQMCRQCTEHZ-GGAORHGYSA-N 484.597 4.194 0 50 JIAA CC(C)CC[C@@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(CCN(C)C)C1=O 12035718 YINAPUNMWHPOOX-NDEPHWFRSA-N 484.685 4.125 0 50 JIAA COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 12047682 ZUPPZNBNKVZLPO-UHFFFAOYSA-N 473.934 4.083 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)CCC(=O)N2)c(F)c1 12193508 KXLRLYITWSDDKS-MUUNZHRXSA-N 492.595 4.267 0 50 JIAA Cc1cc(=O)c(C(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c(CCc2ccccc2)n1Cc1ccncc1 12246807 JQRRFXXWLHTGJC-DSNGMDLFSA-N 453.586 4.327 0 50 JIAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1 13736918 CEMIPAJBSOMJRO-UHFFFAOYSA-N 478.854 4.028 0 50 JIAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 14994114 RIMPVVBFGIZHMQ-UHFFFAOYSA-N 451.611 4.252 0 50 JIAA O=C(Cc1ccc2c(c1)OCO2)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1 15003898 OLRKLESZDPXGHV-QUCCMNQESA-N 474.479 4.016 0 50 JIAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2OC)cc1 15746674 FMSOYNRVPYXEMT-HAVVHWLPSA-N 474.513 4.290 0 50 JIAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)NCCOC)C1 19743111 JYBYLFNAICEAME-QGZVFWFLSA-N 467.591 4.119 0 50 JIAA COC(=O)CN[C@H](c1ccccc1)c1ccc(Cl)cc1NC(=O)c1cc(OC)c(OC)cc1OC 253430702 XNFOAUNPUKWOHI-RUZDIDTESA-N 498.963 4.470 0 50 JIAA NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3F)c2)C1 303324676 VBTKKFJMUPTHJQ-QFIPXVFZSA-N 463.528 4.259 0 50 JIAA Cc1cc(NC(=O)C[C@@H](c2ccccc2)N2CCOC2=O)n(-c2cccc(Br)c2)n1 728240852 UFDYLZFPBBZACO-IBGZPJMESA-N 469.339 4.465 0 50 JIAA COc1ccc([C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2cc3c(cc2O)OCO3)cc1 824655077 VAWPSUOQTBIAKI-IEIRFRATSA-N 466.578 4.032 0 50 JIAA biogenic COc1ccc2cc1OCCCN(Cc1ccncc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857704020 ADJKYCCKJVJJPI-UHFFFAOYSA-N 484.600 4.106 0 50 JIAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 1875307136 UQQGJAZOIACMBB-NRFANRHFSA-N 494.432 4.263 0 50 JIAA Cc1cccc2c1O[C@@H](C(=O)NC1(CNC(=O)c3ccc4c(Br)cccc4c3)CC1)C2 2325827628 LKRKAZLRGBYEQC-OAQYLSRUSA-N 479.374 4.293 0 50 JIAA Cc1ccc(S(=O)(=O)NCCC(=O)Oc2cc(C)cc3oc(=O)cc(-c4ccccc4)c23)cc1 627649 XOKBTFAXIAJXTI-UHFFFAOYSA-N 477.538 4.351 0 50 JIAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 1104014 STSMWNWUPYCHEU-UHFFFAOYSA-N 499.430 4.225 0 50 JIAA Cc1cc(C)cc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 8666907 FRBVGIBVLCZGTH-HSZRJFAPSA-N 472.585 4.205 0 50 JIAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)[C@@H](C)c1ccccc1)C2 11785336 WMMFMOBTRJHUBQ-KRWDZBQOSA-N 498.626 4.332 0 50 JIAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 11839534 CXNKAPYOUSAZNS-QHCPKHFHSA-N 486.559 4.344 0 50 JIAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)(Cc2cccc3ccccc23)N1 12038751 IKCMRIOCRYOUBQ-PWUYWRBVSA-N 469.585 4.328 0 50 JIAA O=C1N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 100736429 KXUBLJCYCHKUIW-JJRVBVJISA-N 477.664 4.206 0 50 JIAA CCOc1cc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc(OCC)c1OCC 169754076 ALNPLYAQWVSYJX-FQEVSTJZSA-N 482.556 4.421 0 50 JIAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1 245255089 FLEJDNAIIQAFEC-RTAAPDIRSA-N 497.982 4.366 0 50 JIAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cc2O1 334161475 ZPQXCFDPTKIRST-OAQYLSRUSA-N 485.540 4.491 0 50 JIAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(O)cc4)n3)CC2)c(C)c1C 1875334648 XSBUXMWHYBAUBP-UHFFFAOYSA-N 499.658 4.205 0 50 JIAA O=C(NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2)c1ccc(Oc2ccc(Cl)cn2)cc1 1875361094 PIFMGXPLBYZVDM-SFHVURJKSA-N 461.301 4.415 0 50 JIAA Cc1cnc(F)c(C(=O)N2CCCCC[C@H](Nc3cc(-c4ccccc4)nc4ncnn34)C2)c1 1875389350 LTZDVRJVHBGGDA-IBGZPJMESA-N 459.529 4.131 0 50 JIAA COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccccc2)cc1 1066666 INMLSJIYSHJQCR-UHFFFAOYSA-N 476.533 4.320 0 50 JIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1O 1122272 UXJAPSRZDWQTLQ-HSZRJFAPSA-N 452.304 4.162 0 50 JIAA COC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 1181870 QVCKQYDQWAQOAS-UHFFFAOYSA-N 466.559 4.309 0 50 JIAA COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 1203555 OTMIWDVNFQSPTQ-UHFFFAOYSA-N 454.548 4.155 0 50 JIAA O[C@@H](CNC[C@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8677258 LAQAENADPYABIU-JKSUJKDBSA-N 482.216 4.449 0 50 JIAA aggregator O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1)N1CCCCC1 9614268 FOHPPAZVNXMGCF-UHFFFAOYSA-N 459.575 4.499 0 50 JIAA COc1cccc(-n2c(CNC(=O)[C@H]3CCCO3)nnc2SCc2cccc(C(F)(F)F)c2)c1 11785944 AXESHXXVVIQJBS-LJQANCHMSA-N 492.523 4.382 0 50 JIAA O=C1NC(=O)[C@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(Oc4ccccc4)o3)CC2)N1 11815486 UYJJQWDSNAKCSK-SANMLTNESA-N 493.947 4.398 0 50 JIAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)NCCSc4nnc(C)s4)cc3)c2)c(C)c1 11909926 DFZRXPPGADASQH-UHFFFAOYSA-N 492.630 4.423 0 50 JIAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)CC2 14538174 NZJAEPSZEVJTJS-IBGZPJMESA-N 475.618 4.398 0 50 JIAA CNS(=O)(=O)c1cc(NCc2cccc3nccnc23)cc(C(=O)Nc2cccc(SC)c2)c1 14741137 QQSPMEABIHFENJ-UHFFFAOYSA-N 493.614 4.124 0 50 JIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)s2)CCO3)C1 14955376 AMVOWMNDMFYAKE-JOCHJYFZSA-N 498.693 4.182 0 50 JIAA COC(=O)c1sc2nc(CN(C)CCc3cnn(C)c3)ccc2c1NC(=O)c1ccc(C)cc1 20997986 UGKRZESWPZLTPA-UHFFFAOYSA-N 477.590 4.052 0 50 JIAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1cccc(Cl)c1 23373887 WTJOVLWRARBATF-FTJBHMTQSA-N 469.073 4.062 0 50 JIAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 238901104 KWYHBBKNDPGSTP-DNVJHFABSA-N 495.988 4.289 0 50 JIAA CC[C@@]1(Cc2cccc(C(F)(F)F)c2)CCCN1C(=O)c1cn(CC[C@@H]2CCCCN2)nn1 2325839717 BXJWLLJYXIGAFW-REWPJTCUSA-N 463.548 4.457 0 50 JIAA O=C(CSc1nnnn1-c1ccccc1)Nc1nc(-c2ccc(Br)cc2)cs1 1105662 FXQPNYFTRUOIEK-UHFFFAOYSA-N 473.381 4.279 0 50 JIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1 1115725 GIFBYQNKGJWHAS-UHFFFAOYSA-N 451.298 4.104 0 50 JIAA O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(I)cc2)cc1 2373450 VCDBIVCMULPXFY-UHFFFAOYSA-N 486.265 4.494 0 50 JIAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1 4762303 JNYIYQIHFWZOJH-QHCPKHFHSA-N 490.585 4.020 0 50 JIAA CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)nc2s1 8606010 XPXJUEGDSVDEFM-UHFFFAOYSA-N 490.585 4.422 0 50 JIAA CN(CCc1ccccn1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12029921 KBMFALXDKDADKM-UHFFFAOYSA-N 450.546 4.015 0 50 JIAA COc1cc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)ccc1O 12190978 WOIXGHLGEDAARM-MUUNZHRXSA-N 495.595 4.228 0 50 JIAA COc1cccc(C[C@@]2(C3CCN(Cc4ccccc4C(F)(F)F)CC3)NC(=O)N(C)C2=O)c1 12211032 HQNPTXRHQYVEHY-DEOSSOPVSA-N 475.511 4.089 0 50 JIAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12246359 DDFPFECUQUFYPR-GOSISDBHSA-N 487.604 4.469 0 50 JIAA Cc1ccccc1CSc1nnc([C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1C 12332875 YLUZVCCAKWUONZ-AWEZNQCLSA-N 470.542 4.474 0 50 JIAA CC(C)(C)N[C@@H](NC(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 12381480 FGSMZXCNVZAVLO-OCAPTIKFSA-N 465.080 4.454 0 50 JIAA O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)CC1 13641236 IDDXFPPNJNTPPS-UHFFFAOYSA-N 468.469 4.341 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(SC)cc3)cnc21 14538709 PQTMFMYHTNASMB-MRXNPFEDSA-N 468.579 4.152 0 50 JIAA COc1ncccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14958107 DZKLEQXLMPWAAE-DEOSSOPVSA-N 461.562 4.227 0 50 JIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(Oc2cccnc2)CC1 14978030 JHYUOGPPEJVBJY-MHZLTWQESA-N 457.574 4.477 0 50 JIAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4cc(=O)oc5ccc(CC)cc45)CC3)c2c1 20213227 BZXUYQDPIJEWGS-UHFFFAOYSA-N 474.557 4.178 0 50 JIAA Cc1cccc(-c2cc(C(=O)NCCN3CCOCC3)c3cc(Br)ccc3n2)c1 20408396 ZBMQEYTZHLJOHS-UHFFFAOYSA-N 454.368 4.035 0 50 JIAA C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N(C)C[C@H]1COc2ccccc2O1 252444287 QOGROQSMZDLUBI-JSGCOSHPSA-N 484.188 4.310 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(Cc1cc3c(cc1Cl)OCO3)C2 299764175 XNJRPPVWIFAPPR-UHFFFAOYSA-N 455.967 4.322 0 50 JIAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)c1ccc(N3CCCCC3)cc1)C2 299770810 RPQFUKDALYJYOR-UHFFFAOYSA-N 458.562 4.102 0 50 JIAA COC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 818969034 JRXMZJRHVWGWFT-QFIPXVFZSA-N 468.937 4.007 0 50 JIAA O=C(Nc1cccc(C(=O)N2CCC([C@H]3C(=O)Nc4ccccc43)CC2)c1)[C@@H]1Cc2ccccc2O1 1322334958 WHAHIKDGESGCIB-IZZNHLLZSA-N 481.552 4.217 0 50 JIAA COc1cnc(C)cc1C(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857706524 JTGWELVTLHEQRX-JOCHJYFZSA-N 465.594 4.027 0 50 JIAA O=C(c1ccoc1)N1C[C@@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875361521 UDJXVSLFONWBLL-MKPDMIMOSA-N 451.530 4.418 0 50 JIAA COC(=O)c1ccc(NC(=O)CSc2nnc(SCc3ccc(OC)cc3)s2)cc1 1796037 RLWWUHSWRCYQBH-UHFFFAOYSA-N 461.590 4.356 0 50 JIAA O=C(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccn(COc2ccc(Cl)cc2)n1 2786618 MRRVEAGFOMZZOP-UHFFFAOYSA-N 476.846 4.484 0 50 JIAA COc1cccc(-n2c(CNC(=O)CCn3nc(C)cc3C)nnc2SCCc2ccccc2)c1 11882508 VHBLUYARXFNWMB-UHFFFAOYSA-N 490.633 4.131 0 50 JIAA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3cc4ccccc4s3)CC2)C(=O)N1C[C@@H]1CCCO1 11995807 FVFKMEKEQWJFOM-KDYSTLNUSA-N 490.629 4.135 0 50 JIAA COc1ccc(C[C@]2(CCC(=O)NCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)cc1OC 12198389 IJGIDHGXHBDTQX-QHCPKHFHSA-N 464.484 4.011 0 50 JIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)N(C)C(=O)Cn1cccn1 12198759 LVOYZOOAMHDDIZ-MHZLTWQESA-N 483.616 4.295 0 50 JIAA COc1ccc2nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1 12371442 ZVHJFLTUXZXVPH-UHFFFAOYSA-N 450.486 4.031 0 50 JIAA O=S(=O)(NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1)c1ccccc1C(F)(F)F 12455392 DKVPHGZYMKCRHH-UHFFFAOYSA-N 470.904 4.381 0 50 JIAA CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2c[nH]c3ccccc23)C1 14732009 YMNVGKOLKPQWBB-RBUKOAKNSA-N 450.558 4.300 0 50 JIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)CSC)cnc2n1C[C@@H]1CCCO1 14744592 AVWADXYNQQCACK-APWZRJJASA-N 482.606 4.418 0 50 JIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)O3)n1 14993449 DTDKLQRZJYXNMD-DEOSSOPVSA-N 453.546 4.296 0 50 JIAA COc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc2c1OCO2 14996294 IODJXGPQCBDPSB-OAQYLSRUSA-N 496.633 4.427 0 50 JIAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1ccc(Cl)cc1 16393820 MONPTXXOJMZTDM-UHFFFAOYSA-N 458.967 4.319 0 50 JIAA CCn1c(/C=C/c2ccc(OC)c(OC)c2)nc2ccc(I)cc2c1=O 16400010 TXTLYDPXYHDNSA-UXBLZVDNSA-N 462.287 4.209 0 50 JIAA CC(=O)Nc1cc(CNCc2cccc(-c3ccccc3C)c2)cc(C(=O)N2CCN(C)CC2)c1 20166450 SNFCJAPVVFZSKD-UHFFFAOYSA-N 470.617 4.298 0 50 JIAA O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 491310976 GQGXXHMDRFZHJW-AHAXCUGNSA-N 492.575 4.489 0 50 JIAA Cc1cc(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)n(-c2ccc(F)cc2)n1 669576183 BZAANQAHMOFXOL-UHFFFAOYSA-N 459.506 4.397 0 50 JIAA CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@H](CO)C[C@H](OCCOC)C1 1857531014 VMSIITKZYRLVSB-GJZGRUSLSA-N 471.381 4.087 0 50 JIAA Cc1ccccc1CCNC(=O)[C@@H](C)S(=O)(=O)Cc1coc(-c2cccc(C(F)(F)F)c2)n1 1875256316 IRRFXHJAVXBRRI-MRXNPFEDSA-N 480.508 4.331 0 50 JIAA COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCC(=O)O 2303110 MTBYQMMIFHQUDH-PXNMLYILSA-N 464.293 4.162 0 50 JIAA CCc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)s1 2867696 DHBIRABPTNIXPM-UHFFFAOYSA-N 451.573 4.103 0 50 JIAA COc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 9720567 GPHAFPPMHIUOCI-UHFFFAOYSA-N 481.412 4.420 0 50 JIAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)NC[C@H](C)c3ccccc3)c2n1Cc1ccccc1 11789232 QCQUBHBDUDKLNG-SFHVURJKSA-N 476.602 4.298 0 50 JIAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11995638 UZKCPJHSZHXLQI-CPJSRVTESA-N 451.592 4.145 0 50 JIAA O=C1N[C@](Cc2ccccc2Cl)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CC1CC1 12098188 SMDJDUBCFAFWET-HHHXNRCGSA-N 496.007 4.224 0 50 JIAA CC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C1 12279223 IHKWOIODTIKHDZ-ZEQKJWHPSA-N 472.633 4.423 0 50 JIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccccc2OC)CCO3)C1 14990329 YJVMMTZUEBREPZ-DEOSSOPVSA-N 465.638 4.170 0 50 JIAA COC(=O)c1ccccc1NS(=O)(=O)c1cc(OCC(=O)NC2CCCCC2)c(C)cc1Cl 16320097 UICPMYUZYFEGMW-UHFFFAOYSA-N 494.997 4.064 0 50 JIAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 22204935 MPIFYFQVFLNUOD-AUSIDOKSSA-N 463.534 4.272 0 50 JIAA Cc1ccc(C(C)C)cc1OC[C@@H](O)CN1CCN(C[C@@H](O)COc2cc(C(C)C)ccc2C)CC1 22943420 ORKYVIHPLKAZNX-HNRBIFIRSA-N 498.708 4.347 0 50 JIAA CCCN1CCC(N[C@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3cccc4ccccc34)C2)CC1 23363096 MUIIXPRGTANJJN-BDYUSTAISA-N 450.671 4.115 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 230030211 ZESFOJLOHYIQFI-AFXVXQJMSA-N 473.891 4.241 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)CC2)cc1 239439250 ZQIWBQZATGLITM-NHVQOLEESA-N 490.600 4.050 0 50 JIAA O=c1nc2sc(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2nc1-c1ccccc1 254745598 LWKLOQYWEPFPMY-UHFFFAOYSA-N 468.321 4.293 0 50 JIAA C[C@@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCOCC1 299764054 QZZHXHPAYBQWMZ-IBGZPJMESA-N 451.592 4.241 0 50 JIAA O=C([C@@H]1CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2O1)N1CCOCC1 733656794 CUUUPTLCVYZUEK-MHZLTWQESA-N 479.536 4.168 0 50 JIAA CCCCC(=O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952862973 PLVRAUAUGLFIJB-XTEPFMGCSA-N 485.588 4.009 0 50 JIAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3Br)CC2)cc1 1875322721 DBILEIUHFMUWJM-UHFFFAOYSA-N 488.245 4.339 0 50 JIAA O=C(CCCCOc1ccc(Br)cc1)Nc1nc2ccc(Br)cn2n1 1875352746 COCMMYBNEUGZCU-UHFFFAOYSA-N 468.149 4.442 0 50 JIAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@H]1Cc2ccccc2CN1C(=O)C[C@@H](C)c1ccco1 1875359340 ATQPJUFEUDRUKV-WIYYLYMNSA-N 456.546 4.341 0 50 JIAA Cc1ncn(-c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)c1C 2325840940 YVMOCVISYMTNOA-INIZCTEOSA-N 453.340 4.243 0 50 JIAA CCc1cc(C(=O)N[C@H](c2ccccc2)[C@@H](C)NC(=O)C[C@@H]2Oc3ccccc3NC2=O)sc1C 2325877024 HQVGVSKUNCRWKZ-LREARKGRSA-N 491.613 4.385 0 50 JIAA CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 645728 RVEYOCHTYPBJJV-UHFFFAOYSA-N 483.937 4.399 0 50 JIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)nc(C)n1 710193 ZOXHUBQXSIPKKT-UHFFFAOYSA-N 474.970 4.182 0 50 JIAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1Cl 1115617 TZWCYSMSHLJVRW-UHFFFAOYSA-N 454.932 4.389 0 50 JIAA CCOC(=O)Cc1csc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)n1 2849125 AYLUFLLIAWURCR-UHFFFAOYSA-N 455.374 4.326 0 50 JIAA CCOC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3130875 LNKWLOPKOXRNMC-SECBINFHSA-N 496.585 4.020 0 50 JIAA COc1ccc(CCN2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1OC 8603451 NCIMQEHSQZOMFO-QHCPKHFHSA-N 487.556 4.421 0 50 JIAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1=O 11790506 UBTLAADXNPDCCC-UHFFFAOYSA-N 497.039 4.252 0 50 JIAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(C[C@@H](C)CCC=C(C)C)CC2 12034445 WSLOCQSMNAYHER-NRFANRHFSA-N 481.637 4.036 0 50 JIAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(CC[C@H](C)c5ccccc5)CC4)c3C2=O)n1 12242972 QZIXXQGZRSWUIG-NRFANRHFSA-N 485.632 4.112 0 50 JIAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)CCc1ccccc1Cl)C2 14881446 AYVIRUSWIIBSMP-UHFFFAOYSA-N 468.022 4.481 0 50 JIAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1=O 14981496 ZFOQKHOTRJFVNI-RUZDIDTESA-N 472.589 4.093 0 50 JIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(F)cc3)c(N3CCOCC3)nc2c1 15005781 GTDWBNDMXNIILG-XMMPIXPASA-N 479.552 4.041 0 50 JIAA O=C(c1ccc(I)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F 15745985 ZBEKRMRREMZJDL-MRXNPFEDSA-N 494.638 4.446 0 50 JIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c(C)c1 20344482 WULNRCCQLXHLAO-KDURUIRLSA-N 450.626 4.364 0 50 JIAA Cc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(F)cc1 40391983 DATKCHOUTXJGJL-UHFFFAOYSA-N 456.456 4.417 0 50 JIAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=N1 43759539 JVLGGVZVCGIWGH-IMEWXKHHSA-N 466.628 4.372 0 50 JIAA CSCC[C@H](NC(=O)[C@@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1)c1nnc2ccccn12 223241958 MPYBXZNJEAIJIR-YYWHXJBOSA-N 450.608 4.355 0 50 JIAA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12 229886444 WBXVAXJMDKXTKO-VHOQWXFLSA-N 470.500 4.463 0 50 JIAA COc1cc([C@@H](CC(=O)NCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253470744 CGMUPYAZZWPWKA-LJQANCHMSA-N 491.471 4.213 0 50 JIAA CC[C@H](C)n1cnc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)N2[C@@H](C)CCC[C@@H]2C)c1 2325823994 KVRZTHSHQXVALL-ULQDDVLXSA-N 478.615 4.075 0 50 JIAA CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 1142277 WQEMPFSUIRGDGO-AVRDEDQJSA-N 465.623 4.395 0 50 JIAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 1208465 HQGVKAWYZNANOD-UHFFFAOYSA-N 482.558 4.096 0 50 JIAA CCc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@H]3CCCO3)c(Cl)cc2Cl)cc1 1424445 GSWHYRKVXXWAHX-OAHLLOKOSA-N 457.379 4.265 0 50 JIAA COc1ccc(Cc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1 2849320 KPULAPUXYSLQDY-UHFFFAOYSA-N 483.338 4.186 0 50 JIAA O=S(=O)(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 2864684 GOOUVYOEENTMTF-UHFFFAOYSA-N 470.341 4.222 0 50 JIAA CC(C)COc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 2968071 LDPBJNAQJCHBRN-WQRHYEAKSA-N 456.365 4.163 0 50 JIAA COC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(OC)cc2)cc1 2980313 DIHHOFAJNQMFGN-DEOSSOPVSA-N 491.540 4.318 0 50 JIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc(CC(C)C)[nH]n2)CC1 11819512 BSSJJEWAEUGBNY-UHFFFAOYSA-N 451.575 4.294 0 50 JIAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)c(C)c1 11841938 BKHHRHLODRXNOF-UHFFFAOYSA-N 491.639 4.497 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)N1CCC(Oc3cccnc3)CC1)C[C@@H](c1ccsc1)O2 12099010 OGZTYFCNHJADRY-VWLOTQADSA-N 463.603 4.457 0 50 JIAA CC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(C)=O)cc3)[C@H](C)C2)cc1 13518713 ZKYXVFYXPUCHBK-OAHLLOKOSA-N 454.621 4.192 0 50 JIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(Cc2ccccc2)CC1 19774413 KLVNDWJMPOPRQD-UHFFFAOYSA-N 471.508 4.435 0 50 JIAA COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 20568942 NRIIBVMDBJLAMR-ZMIGGIFCSA-N 499.567 4.022 0 50 JIAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101328374 FHEIYPCHRFDBAN-QXVOXHNYSA-N 479.488 4.437 0 50 JIAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 225744734 CCUVJXJYNJICIA-DEOSSOPVSA-N 497.517 4.401 0 50 JIAA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 238901747 MKVKUCLVLAUIQG-YPAWHYETSA-N 480.879 4.317 0 50 JIAA Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239038686 DRIPGVSIYARKFZ-OYZXLFCSSA-N 460.961 4.251 0 50 JIAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 253612396 MWUBEKFSCVGPKW-RNOPSLIDSA-N 462.627 4.316 0 50 JIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCc3cnc4ccccc4c3)c2C)n1 299763830 FCHYJIYINAGHSG-UHFFFAOYSA-N 450.502 4.125 0 50 JIAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)cc1 334161392 AQFMTGPJZSWLOJ-UNMCSNQZSA-N 471.557 4.395 0 50 JIAA CC(C)C[C@@H](C)CC(=O)NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCOc3ccccc32)c1 1875342510 VAAHWXBOPUDYSI-GCJKJVERSA-N 472.607 4.208 0 50 JIAA CCN(C(=O)c1cc(C)nc2onc(-c3ccc(C)cc3)c12)C1CCN(c2ncnc3[nH]cnc23)CC1 2325724437 XBYJYFVUXGGGKD-UHFFFAOYSA-N 496.575 4.304 0 50 JIAA O=C(N[C@@H](CO)c1cccc(F)c1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861859 APANBMPQBFHRJU-SANMLTNESA-N 467.504 4.144 0 50 JIAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 829719 NIUGHOPDNRTWGK-UHFFFAOYSA-N 463.328 4.422 0 50 JIAA CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O 844307 NFHCDHXSMJVKOW-HXUWFJFHSA-N 489.366 4.309 0 50 JIAA C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 1129456 UJTFDXMZSPMALL-ZDUSSCGKSA-N 459.369 4.044 0 50 JIAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc(C)cc1 1137117 JTNYDKUEOLWETI-UHFFFAOYSA-N 460.502 4.424 0 50 JIAA COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 1175171 RNBMQETVYNVWQC-UHFFFAOYSA-N 488.993 4.229 0 50 JIAA CCOc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1 2861012 ADNVXZZAVAJVRO-UHFFFAOYSA-N 454.577 4.224 0 50 JIAA COC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccccc1 8818852 FXYLJOWZWRNUJY-PKOBYXMFSA-N 471.376 4.494 0 50 JIAA Cc1ccccc1[C@@]1(CC(=O)N2CCC(c3ccccc3)CC2)CC(=O)N(Cc2cccnc2)C1=O 11786607 YXTFXBCCBQJUMP-SSEXGKCCSA-N 481.596 4.383 0 50 JIAA COc1ccc2ccccc2c1CNC1CCN(c2ccc(C(=O)N3CCC[C@H](O)C3)cc2)CC1 11788069 AJSVXGBBOBZGON-VWLOTQADSA-N 473.617 4.204 0 50 JIAA C[C@H](Cc1ccccn1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 11912762 AROMVBQVFXTTBL-GOSISDBHSA-N 464.573 4.451 0 50 JIAA COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c(OC)c1OC 11972723 LHCYXCZKZYVNIC-LJQANCHMSA-N 461.514 4.316 0 50 JIAA CCC[C@@]1(C2CCN(C(=O)c3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11998784 GFGYRXVYZQUZHW-HOFKKMOUSA-N 469.626 4.007 0 50 JIAA COc1ccc(F)c(C[C@]2(CCC(=O)NCc3cccc(OC(F)(F)F)c3)CCC(=O)N2)c1 12098324 JAZCAPCPFKXCPK-QFIPXVFZSA-N 468.447 4.021 0 50 JIAA CC[C@]1(C2CCN(Cc3cccc(F)c3F)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12455349 IZKGNIVQNGTHTR-AREMUKBSSA-N 471.548 4.129 0 50 JIAA COC(=O)c1cc(CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc(NC(=O)Cc2cscn2)c1 14975344 FNCWJZYBXMFKSN-UHFFFAOYSA-N 476.558 4.139 0 50 JIAA COc1cccc(-n2cc(CN[C@H]3CCc4c(sc5ncn(Cc6ccccc6)c(=O)c45)C3)cn2)c1 14976552 RISMNJLOCUUIQM-NRFANRHFSA-N 497.624 4.348 0 50 JIAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@H]3CCCCCN3C)CC2)cc1 15068604 ZRAFCTWLHYKFEU-RUZDIDTESA-N 475.637 4.263 0 50 JIAA COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 16183948 SUILVDFIBWUGMU-UHFFFAOYSA-N 464.971 4.089 0 50 JIAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2C2CC2)cc1 16319888 QGBZIFYQUPYVCQ-QFIPXVFZSA-N 495.601 4.145 0 50 JIAA CCc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 16425240 AHODNDAZEBFRMV-UHFFFAOYSA-N 477.630 4.102 0 50 JIAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)C3CCCCC3)cc12 19143909 JNKRPCWPRQBCPA-FQEVSTJZSA-N 455.599 4.406 0 50 JIAA Cc1cc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)on1 20254621 ARNSNAKKVHIZKI-INIZCTEOSA-N 474.508 4.469 0 50 JIAA CCOc1ccccc1CN1C[C@@H](NC(=O)c2cccc(-c3ccc(F)cc3)c2)C[C@H]1C(=O)OC 55100067 SBGVHGHJZPEEMA-DQEYMECFSA-N 476.548 4.437 0 50 JIAA CCCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)CC2)cc1 239309444 HPTXZUSZCXNTSK-NHVQOLEESA-N 490.600 4.194 0 50 JIAA COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253410097 MVQUCZQSOGSQBX-IZIBRLFBSA-N 475.633 4.329 0 50 JIAA biogenic CC(=O)Nc1cc(C(=O)N(C)C[C@H]2Cc3ccccc3O2)c2c(c1)nc(C)n2Cc1ccccc1 299757245 JGKITSWDIONBKU-HSZRJFAPSA-N 468.557 4.427 0 50 JIAA COc1ccc([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2cc3c(cc2O)OCO3)cc1 824655016 SYIFXYRJTPBBPS-IBGZPJMESA-N 473.529 4.277 0 50 JIAA biogenic O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)CC1 1322334955 WHAHIKDGESGCIB-FTJBHMTQSA-N 481.552 4.217 0 50 JIAA CCOC(=O)c1ccc(NC(=O)c2ccc(CSc3nnnn3-c3ccccc3)cc2)cc1 1075726 NXNFWRMNDZGOLY-UHFFFAOYSA-N 459.531 4.384 0 50 JIAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCn1cc(Br)cn1 1117721 LTHXEQANEMKYJM-UHFFFAOYSA-N 465.398 4.147 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 1149030 PMJMPNINHMPMCI-UHFFFAOYSA-N 493.994 4.208 0 50 JIAA Cc1ccc(Cn2cc(-n3c(S)nnc3CCn3nc(C(F)(F)F)cc3C3CC3)cn2)cc1 2808358 DDOCLUDJLKQUSY-UHFFFAOYSA-N 473.528 4.445 0 50 JIAA COc1ccc2c(c1)C(=O)N(c1ccccc1)C(=O)/C2=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O 2935135 RMCPSKHLYGTBCV-ULJHMMPZSA-N 480.524 4.133 0 50 JIAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(OC)c1 8904605 ARCIFZFMKWHZEK-UHFFFAOYSA-N 469.925 4.165 0 50 JIAA COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)COc1ccccc1 9225115 KNMWRECBGKKSLC-UHFFFAOYSA-N 485.334 4.493 0 50 JIAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)cc1O 11977663 ZOWOZCVWEUTKKP-RPBOFIJWSA-N 478.614 4.496 0 50 JIAA Cc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)Nc2ccc3c(c2)COC3)c1 12049439 FJGDQCFSLKPKSG-VPUSJEBWSA-N 480.572 4.133 0 50 JIAA CC1(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)CCCCC1 12243009 LKBJSHFQBXTHKA-MHZLTWQESA-N 494.661 4.342 0 50 JIAA Cc1cccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(Cc4ccco4)c3=O)c(C)o2)c1 12462871 KQTQGIVMTLHFAQ-UHFFFAOYSA-N 456.502 4.136 0 50 JIAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2CCCC[C@@H]2c2cccnc2)c1 14976750 NRKVDFRDNDVSCV-RUZDIDTESA-N 494.636 4.100 0 50 JIAA C[C@@]1(C2CCN(Cc3ccc(Oc4ncccn4)cc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 14993148 ZBGMFODYCQULPY-MHZLTWQESA-N 489.551 4.131 0 50 JIAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CCC3)c1 16193360 BGACFMAMIGGARJ-UHFFFAOYSA-N 465.575 4.235 0 50 JIAA COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(F)c1F)C3 19739772 IOPCBUIGQMKWPQ-KRWDZBQOSA-N 467.541 4.440 0 50 JIAA CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Br)c1 20351425 ZYYKEVPNBBNTKV-UHFFFAOYSA-N 489.410 4.199 0 50 JIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1 22612112 HFKCGKDMHGFQPE-UHFFFAOYSA-N 495.505 4.382 0 50 JIAA C[C@@H](Cc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2)N1C(=O)c2ccccc2C1=O 71769686 JOZRIRABQQWDPO-INIZCTEOSA-N 481.943 4.499 0 50 JIAA CC(C)c1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758683 XLTIUCZOXNTASE-AREMUKBSSA-N 486.616 4.447 0 50 JIAA COc1ccc(C(=O)[C@@H](NCCNc2ccnc3cc(Cl)ccc23)c2oc(C)cc(=O)c2O)cc1 1776111308 NHVAKJODQFWWKB-HSZRJFAPSA-N 493.947 4.490 0 50 JIAA COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1OC 792512 RWLNKNODPKRMGT-UHFFFAOYSA-N 452.595 4.212 0 50 JIAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 1063170 WIZQUFVGWVMINB-UHFFFAOYSA-N 460.515 4.157 0 50 JIAA COc1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1131943 VVKCORDPEJNCBQ-UHFFFAOYSA-N 475.364 4.292 0 50 JIAA C[C@@H](CNC(=O)COc1ccc(Cl)cc1Cl)NC(=O)COc1ccc(Cl)cc1Cl 2983649 JXGCNVUNUFLANI-NSHDSACASA-N 480.175 4.379 0 50 JIAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 2989040 PCPSRIHHINQQJE-UHFFFAOYSA-N 481.854 4.462 0 50 JIAA Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@H](C)Oc1ccccc1 11788700 RQSQKAWBXUSFEO-SFHVURJKSA-N 456.502 4.381 0 50 JIAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cn4ccsc4n3)CC2)N(C)C(=O)c2ccco2)c1 11910729 QZNGQPGDHBJYTQ-QFIPXVFZSA-N 492.601 4.233 0 50 JIAA COc1ccc(CCn2c(C)cc(=O)c(C(=O)N3CCc4ccccc4C3)c2C2CC2)cc1OC 15000124 XTDWZSKTZOOIOW-UHFFFAOYSA-N 472.585 4.493 0 50 JIAA COc1ccc(CNC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)n2C)cc1 16192753 DHQSQXWHKZKRDD-UHFFFAOYSA-N 458.587 4.412 0 50 JIAA O=C(Nc1cccc(Br)c1)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 16382333 KURYDCXNBYTKKL-HXUWFJFHSA-N 453.292 4.480 0 50 JIAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCC(C)C)cc1 16447969 STMVKIFWFWHADE-QFIPXVFZSA-N 481.549 4.084 0 50 JIAA O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc(O)c2cc(Cl)ccc2n1 36372965 RJDXNHHQIWGPKP-UHFFFAOYSA-N 459.377 4.189 0 50 JIAA COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1 217726228 XKCVGUHBPYVZJP-INIZCTEOSA-N 460.438 4.329 0 50 JIAA biogenic CN(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 253471007 JZDQPFMNHKCXQS-JMDODURXSA-N 485.584 4.070 0 50 JIAA COC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 1772502374 MWIFPRXEVOVAHL-SFHVURJKSA-N 480.561 4.420 0 50 JIAA COc1ccc2cc1OCCCN(CC=C(C)C)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857705653 PKOCTWBJWZLOHM-UHFFFAOYSA-N 461.606 4.477 0 50 JIAA CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)[C@@H](c3ccccc3)N(Cc3ccccc3)C2=O)cc1 1875258209 WLUSJPIDCWFMDK-JYFHCDHNSA-N 472.541 4.225 0 50 JIAA CCOc1cc(CN[C@@H]2CCCN(c3ccccc3)C2)cc(Br)c1OCC(=O)N(C)C 1875316631 CZLYSOPKCQZVRM-LJQANCHMSA-N 490.442 4.073 0 50 JIAA COc1ccc([C@@H](CNC(=O)c2cccc(CN=c3nc(C)cc(C)[nH]3)c2)N2CCCCC2)cc1 1875350626 VHWCUDMSGXMZEI-AREMUKBSSA-N 473.621 4.093 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc(Cl)c2)cc1 1127486 ITQQHALTPZJQAA-UHFFFAOYSA-N 466.893 4.461 0 50 JIAA CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 1130870 DJZFFOITYVVUQQ-UHFFFAOYSA-N 462.321 4.269 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2cccc(C)c2)n1C 1139666 CMKJAEOAINXAIG-CQSZACIVSA-N 473.986 4.007 0 50 JIAA CCOc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2877391 ZRCBSGNJRPXYMG-UHFFFAOYSA-N 476.957 4.390 0 50 JIAA O=C(c1cc2nc(C(F)F)cc(C(F)F)n2n1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 8455269 BFGZMEUUIWXPEC-UHFFFAOYSA-N 465.495 4.331 0 50 JIAA CCN(CC)C(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC2=CCCCC2)c1=O 11998181 BBSXTOQWTMNVIZ-UHFFFAOYSA-N 465.594 4.008 0 50 JIAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3c(=O)[nH]cnc32)cc1 12462139 OAOKHQHSUANEMH-UHFFFAOYSA-N 459.453 4.167 0 50 JIAA biogenic,in-vitro Cc1nc(C)c(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)s1 14533581 REHLJLPOYQOXNI-UHFFFAOYSA-N 494.636 4.412 0 50 JIAA CCn1c(C(=O)OC)c(NC(=O)c2ccoc2)c2cc(NCc3cc(OC)ccc3F)cnc21 14534948 WEUYEMOEWUODKF-UHFFFAOYSA-N 466.469 4.448 0 50 JIAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(Cc1cc3ccccc3o1)C2 14745264 OEBJGXMSTSQUOM-UHFFFAOYSA-N 469.589 4.170 0 50 JIAA CCC[C@]1(C2CCN(C(=O)CCc3ccccc3Cl)CC2)NC(=O)N(Cc2ccco2)C1=O 14883408 OAEQJLRDJRNXMG-RUZDIDTESA-N 471.985 4.395 0 50 JIAA CSc1ccc(-c2ccc(C(=O)N[C@@H]3CCOC(C)(C)C3)c(N(C)CCN(C)C)n2)cc1 20534152 MESLMSDJJUBOLF-LJQANCHMSA-N 456.656 4.156 0 50 JIAA O=C(c1ccccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 104272402 VITMRZMGGLEFEX-ODAXIHTASA-N 455.901 4.102 0 50 JIAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 230037233 PYIXJCZMRZLAOG-PJIZGREPSA-N 468.575 4.428 0 50 JIAA COc1ccc2c(C)c(CC(=O)N[C@@H](c3ccccc3)c3nc4ccccc4[nH]3)c(=O)oc2c1OC 253399613 DDCDDSFCBSICRK-DEOSSOPVSA-N 483.524 4.443 0 50 JIAA biogenic CN(Cc1cc(-c2ccccc2)on1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 299768054 FKPLXRBITLUZAZ-NDEPHWFRSA-N 489.547 4.469 0 50 JIAA CC(=O)Nc1cccc(-n2cnnc2S[C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1 495475749 LDTXTNIQBBZCEO-DLBZAZTESA-N 463.607 4.463 0 50 JIAA CC[C@@H](CNC(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2)Oc1cccc(F)c1 1466045999 OVHQRQJEMHZGED-IBGZPJMESA-N 458.534 4.493 0 50 JIAA COc1ccc(CN2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cc1OCC(=O)O 1857703289 PLMPTOYHRLFHFL-XMMPIXPASA-N 482.621 4.230 0 50 JIAA COC(=O)c1ccc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857707044 XHICBKAFIHVUME-DEOSSOPVSA-N 478.589 4.102 0 50 JIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1Cl 1050398 BEWPMPWCZXVVQC-UHFFFAOYSA-N 476.904 4.407 0 50 JIAA CCn1c(SCC(=O)Nc2ccccc2C)nc2ccc(I)cc2c1=O 1108427 QABIJOKBPPEHAG-UHFFFAOYSA-N 479.343 4.060 0 50 JIAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cc(C)cc(C)c2)cc1OC 1138235 ITBNMVHMPHKQKE-UHFFFAOYSA-N 474.623 4.355 0 50 JIAA COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)Cc2ccon2)cc1 11783271 BVBJYXIRVRBUHV-PKTZIBPZSA-N 455.555 4.216 0 50 JIAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)C2)c1ccco1 11814068 BTXSADNDYKDLGT-GOSISDBHSA-N 463.559 4.215 0 50 JIAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCC(c2ccccc2)CC1 12213689 BLSVBXZPHDJOSW-PMERELPUSA-N 481.596 4.117 0 50 JIAA CCOc1ccc2nc(N3CCC(NCCc4cnn(-c5ccccc5)c4)CC3)nc(C)c2c1 12246019 SMRMQKLSTNEHQD-UHFFFAOYSA-N 456.594 4.324 0 50 JIAA COc1cc(Br)cc2cc(C(=O)NCCOC34CC5CC(CC(C5)C3)C4)c(=O)oc12 12418925 BGCXPFXFADPPFW-UHFFFAOYSA-N 476.367 4.279 0 50 JIAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1 12448597 YDOUEOURTLMMGN-UHFFFAOYSA-N 450.579 4.324 0 50 JIAA CCC[C@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14879024 DUGKXMGDNBEHGY-CJFMBICVSA-N 455.624 4.383 0 50 JIAA CCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C2CC2)CC1 14966087 MBSNUKXAEPUQHK-UHFFFAOYSA-N 470.499 4.003 0 50 JIAA CCOc1ccc(C[C@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1 16293249 UHBBHJFIYFVISA-MUUNZHRXSA-N 471.557 4.487 0 50 JIAA CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 20468168 FVSVNPBKOQXMTI-UHFFFAOYSA-N 457.459 4.315 0 50 JIAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)N[C@@H]3CCCc4nc(O)c(C(N)=O)cc43)c2c1 825355046 OWKJUBJWUJWWAZ-OAQYLSRUSA-N 452.514 4.217 0 50 JIAA COc1ccc2occ([C@@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5C)c(=O)c2c1 888089199 OAEIZOLFFVGHBR-JOCHJYFZSA-N 455.470 4.143 0 50 JIAA O=C(OCc1ccccc1)N1CCO[C@H](c2nc([C@@H]3CCCN3C(=O)C(F)(F)F)cs2)C1 1875320008 CFQRIJWZLKILFE-IRXDYDNUSA-N 469.485 4.079 0 50 JIAA COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 1078670 FCTPSMNPNYBPGK-UHFFFAOYSA-N 474.966 4.500 0 50 JIAA O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nc(=O)c2ccccc2s1 2198663 LYRIOMLWGWFGGJ-UHFFFAOYSA-N 451.558 4.159 0 50 JIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 2836753 BSHVXABXDKCVMN-FQEVSTJZSA-N 488.013 4.335 0 50 JIAA CCOc1ccccc1CN1CCC(C(=O)N2CCN(c3ccccc3OCC)CC2)CC1 8986630 RYUSPOKNAVCBHR-UHFFFAOYSA-N 451.611 4.045 0 50 JIAA CN(Cc1ccc(OCCN2CCN(C(=O)C3CCC3)CC2)cc1)Cc1ccc2ncccc2c1 12246811 PSQIFNCNQCFATM-UHFFFAOYSA-N 472.633 4.190 0 50 JIAA O=C(CN1C(=O)/C(=C2\SC(=S)N=C2O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 13810141 DNFPHCAFCHVYES-NXVVXOECSA-N 463.462 4.390 0 50 JIAA O=C(Nc1ccccc1C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 16183468 KHGYNCBXQHTYBY-FOWTUZBSSA-N 455.264 4.150 0 50 JIAA CC(C)c1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 20451517 DLGPHNUILUFQKI-UHFFFAOYSA-N 456.550 4.004 0 50 JIAA O=C(Cc1ccc(Br)cc1)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3 20457664 BLNXTZSPLSLPLW-UHFFFAOYSA-N 464.410 4.465 0 50 JIAA Cc1ccc(C(C)C)cc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2cc(C(C)C)ccc2C)CC1 22943418 ORKYVIHPLKAZNX-NSOVKSMOSA-N 498.708 4.347 0 50 JIAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169758799 UXICCFKCUUVXAT-HSZRJFAPSA-N 462.525 4.093 0 50 JIAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 226881040 BFMSMHRGUKVFKZ-JIMJEQGWSA-N 472.541 4.136 0 50 JIAA O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)cc(Cl)nc21 575629394 VFEGAUCTEBBHSC-UHFFFAOYSA-N 453.088 4.185 0 50 JIAA O=C(C[C@H]1CCCOC1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952862682 CYICUHUNASCOGN-HSZRJFAPSA-N 462.590 4.119 0 50 JIAA CCOC(=O)C1=C(CN2CCC[C@@H]2c2nc3ccccc3[nH]2)NC(=O)N[C@H]1c1ccc(Cl)cc1 1875330983 KJEOVWROTMBFKT-IRLDBZIGSA-N 479.968 4.225 0 50 JIAA COC(=O)[C@@](C)(NC(=O)[C@@H](C)n1cc(-c2ccc(Cl)cc2F)nn1)c1ccc(Cl)cc1 1875340692 NGUTVWDGLSKIAK-GTJPDFRWSA-N 465.312 4.157 0 50 JIAA C[C@@H](c1ccc(Cl)cc1Cl)S(=O)(=O)NC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 2325820049 YMIFLBVWXYUBHR-YCPHGPKFSA-N 469.390 4.110 0 50 JIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1 646548 ACLIIJBCHHMOQY-UHFFFAOYSA-N 495.435 4.059 0 50 JIAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 1145793 CRKJOAVXTVICBC-JOCHJYFZSA-N 481.622 4.473 0 50 JIAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 1149427 BBVKBPKTHUCBRC-UHFFFAOYSA-N 466.968 4.259 0 50 JIAA Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1 11785675 MNTNWHKZCBWZKU-RUZDIDTESA-N 468.601 4.134 0 50 JIAA COCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1CCCc1ccccc1 12034723 HEKMVFKSXZMWSN-UHFFFAOYSA-N 477.580 4.037 0 50 JIAA COc1cc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1C 12150415 RHKIVBBTWRLENP-XMMPIXPASA-N 492.616 4.451 0 50 JIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCc3cc(F)cc(F)c3)c21 12151912 XACKWHKOYHVJQM-UHFFFAOYSA-N 470.520 4.410 0 50 JIAA Cc1ccc2c(c1)CN(CC(=O)N1CCC(C(=O)N3CCCCC3)CC1)C[C@H](c1ccsc1)O2 12199217 KDSMUBOKEIXCSH-RUZDIDTESA-N 481.662 4.243 0 50 JIAA CCOC(=O)c1ccc(CNC2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)o1 12248119 XYPPQVHMTSYOHV-UHFFFAOYSA-N 477.561 4.232 0 50 JIAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(CCCc3ccccc3)CC2=O)c1 14744952 ZIDKYQIINNNYRQ-AREMUKBSSA-N 477.605 4.162 0 50 JIAA CCCSc1nc(O)c(C(c2ccc(Cl)cc2)c2c(O)nc(SCCC)[nH]c2=O)c(=O)[nH]1 16225353 JAEQQRRLFHNHDV-UHFFFAOYSA-N 495.026 4.102 0 50 JIAA CCn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(=O)NCCOC)n1 20215272 PNEHAVYXDPQTEF-UHFFFAOYSA-N 477.952 4.400 0 50 JIAA COc1c(F)cc2c(=O)c(C(=O)N3CCC(Cc4ccccc4)CC3)cn(CCF)c2c1F 20725673 WNIWRUDVPQRVRH-UHFFFAOYSA-N 458.480 4.353 0 50 JIAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1 35546334 APSAOWGWFVQKGG-JOCHJYFZSA-N 489.391 4.102 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](CN3CCCCC3)[C@@H]2CO)cc1OC 96028143 PBNSELWGKLWQNA-SBQVMTCPSA-N 455.595 4.120 0 50 JIAA Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618163 RCWIAYWURHSBPT-HSZRJFAPSA-N 487.578 4.046 0 50 JIAA CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 245238012 CLHIEJJQODZNSH-LILGSFCHSA-N 497.570 4.392 0 50 JIAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 247747569 QPQIOLDMZCIALO-CWTOASCOSA-N 486.531 4.357 0 50 JIAA Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)C(C)C)cc1 248124094 TZADNQFCNIEVQE-QFUCXCTJSA-N 457.644 4.038 0 50 JIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C(=O)Nc3ccccc3)[C@H]2CO)cc1OC 257356742 KALSSOWIIRDFPQ-OREGWCPLSA-N 477.557 4.272 0 50 JIAA CCOc1ccc([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1 263616193 HNWSZDLDVYXWPG-OAQYLSRUSA-N 454.324 4.058 0 50 JIAA COC(=O)[C@H]1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 818969033 JRXMZJRHVWGWFT-JOCHJYFZSA-N 468.937 4.007 0 50 JIAA O=C(CN1CCC[C@@H](c2cc[nH]n2)C1)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 917173603 FKJQACLGVGDNEJ-WZONZLPQSA-N 482.510 4.390 0 50 JIAA COc1ccc(C(=O)N2Cc3ccccc3N(C)C[C@@H]2C)cc1S(=O)(=O)Nc1ccc(C)cc1 1875343940 YYSBLVSNBHCIPJ-IBGZPJMESA-N 479.602 4.285 0 50 JIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C)c1 1049147 NJQXXFFZBIJRSS-UHFFFAOYSA-N 458.605 4.233 0 50 JIAA O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1773676 QRXZXPMUZGPOOL-UHFFFAOYSA-N 451.957 4.395 0 50 JIAA COc1ccc(Cl)cc1Nc1nc(N)nc(CC(=O)CSc2nc3ccccc3s2)n1 2358182 XNBNFUBVGPWWHZ-UHFFFAOYSA-N 472.983 4.373 0 50 JIAA CCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2851155 MGGVXGMFNIKSLM-IBGZPJMESA-N 495.601 4.412 0 50 JIAA COc1cccc(C[C@]2(C3CCN(Cc4c(OC)ccc5ccccc45)CC3)NC(=O)N(C)C2=O)c1 12052261 MYPHJAGCJKCSPM-GDLZYMKVSA-N 487.600 4.232 0 50 JIAA COc1ccc(Cl)cc1-c1cc(C(=O)N(C)[C@@H](C)c2nccs2)cc(-n2cnnn2)c1 14985267 TUVQZJMDIGUYKE-ZDUSSCGKSA-N 454.943 4.281 0 50 JIAA C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 14994601 TZESDQUYTRUWSW-JOCHJYFZSA-N 481.600 4.260 0 50 JIAA Cc1nc(CN(C)C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4c(F)cccc4Cl)nc3C2)cs1 15070241 SGISZEWZMBMPBD-NSHDSACASA-N 492.985 4.357 0 50 JIAA CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)ccc21 19852913 KYMBHNCZMSVDLB-UHFFFAOYSA-N 490.629 4.279 0 50 JIAA Cc1nnc(CN(C)[C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)o1 20118846 GAAJTYQPIZDVMN-MRXNPFEDSA-N 489.523 4.206 0 50 JIAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C2CCN(Cc3cccnc3)CC2)C1 55245477 JLHWBEQCWOQDPW-MHZLTWQESA-N 451.611 4.160 0 50 JIAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247965142 ZESFOJLOHYIQFI-LUKWVAJMSA-N 473.891 4.241 0 50 JIAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]54)[C@H]23)cc1OC 248132042 KUFVPMFFUDQHPY-MKHHGOEGSA-N 468.509 4.032 0 50 JIAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)Cc3c(C)noc3C)CC2)cc1 299764141 UISUOUWUDFFDLY-UHFFFAOYSA-N 473.577 4.236 0 50 JIAA Cc1cc(C(F)(F)Cl)n2nc(-c3nc(CCOC(C)C)nn3[C@H]3CCOC3(C)C)cc2n1 1875348384 OYTDCCIWAAYOGP-HNNXBMFYSA-N 468.936 4.292 0 50 JIAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 671000 UWQPEUVRIXIRJJ-UHFFFAOYSA-N 457.379 4.432 0 50 JIAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C)cc2C)cc1 780359 LWGWUCIEISGMHO-DEOSSOPVSA-N 450.560 4.066 0 50 JIAA O=C(NC[C@H]1CCCO1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845206 NEBGWQIPOCUOSN-CYBMUJFWSA-N 469.261 4.086 0 50 JIAA O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 1127411 HRZPOCZNKNCFRQ-UHFFFAOYSA-N 465.394 4.284 0 50 JIAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)c(C(=O)OCC)c1C 2239036 KLYZDKPVNHTFPM-UHFFFAOYSA-N 454.957 4.190 0 50 JIAA aggregator CCCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 2277603 ZCWMTUHGUHJIQN-JDORSLCVSA-N 450.944 4.431 0 50 JIAA COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2982223 HWLYKCJSKVJNIH-UHFFFAOYSA-N 460.939 4.191 0 50 JIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cccc(Cl)c2)cc1 6161650 ZRYNFXNPWLWGDO-UHFFFAOYSA-N 458.923 4.181 0 50 JIAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc(O)c(Cc3ccccc3)c2=O)cc1 8701845 OIMHPTFHZSGEKQ-UHFFFAOYSA-N 473.554 4.268 0 50 JIAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 12201559 KTOYETZTMZZGLI-MUUNZHRXSA-N 498.608 4.179 0 50 JIAA CSc1cccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1 12712877 LOLQPTHLCGFRGL-UHFFFAOYSA-N 450.564 4.423 0 50 JIAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1C 14531437 OXPDGHGUCNHNEG-UHFFFAOYSA-N 486.528 4.272 0 50 JIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(C(F)(F)F)c1)CC2 14536689 AHVSSAAZVULFAE-UHFFFAOYSA-N 474.527 4.352 0 50 JIAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](N(C)Cc1nc3ccccc3s1)CC2 14747136 HEIKJCRRQXUFEW-IBGZPJMESA-N 459.619 4.291 0 50 JIAA O=C1C[C@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1 14992947 BDUOJWAWZLZVMD-FDDCHVKYSA-N 491.535 4.465 0 50 JIAA COc1ccc(NC(=O)CSc2nnc(COc3ccc(F)cc3F)n2C[C@@H]2CCCO2)cc1 20249304 YLSLCSIHKAMQBQ-SFHVURJKSA-N 490.532 4.054 0 50 JIAA CCCc1c(O)nc(S[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)nc1O 100283164 AYUNINKHYOCMGX-GOSISDBHSA-N 451.504 4.057 0 50 JIAA Cc1ccc(S(=O)(=O)N2/C(=C\COc3ccccc3)[C@@H](N3CCN(C)CC3)c3ccccc32)cc1 100564081 XSTOZHPYWKLDNT-TXSSFMROSA-N 489.641 4.455 0 50 JIAA NC(=O)[C@@H]1CCCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)C1 253415725 GNLGDBFKWAPESU-YDCMSBJOSA-N 468.648 4.130 0 50 JIAA Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccn3)CC2)[nH]c2ccc(Cl)cc12 299763001 ODFVZLUDEOKCNQ-OAQYLSRUSA-N 492.023 4.116 0 50 JIAA CCn1c(=O)c2ccccc2n(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)c1=O 748639924 CFUXXEPUEKTQLU-UHFFFAOYSA-N 497.382 4.114 0 50 JIAA O=C(OCc1ccccc1)N1CCC[C@@H](S(=O)(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)C1 2325820466 XWRQOCSMIBHTQB-CEMLEFRQSA-N 462.999 4.307 0 50 JIAA O=C(O)[C@@H]1Cc2c(F)cccc2CN1C(=O)c1cc(I)cc(C(F)(F)F)c1 2325876545 ZBORQTFSUZTUIU-HNNXBMFYSA-N 493.194 4.101 0 50 JIAA CCc1cc(C(=O)N[C@H](c2ccccc2)[C@@H](C)NC(=O)C[C@H]2Oc3ccccc3NC2=O)sc1C 2325877025 HQVGVSKUNCRWKZ-PKHVTESESA-N 491.613 4.385 0 50 JIAA CC(=O)Nc1ccc(S(=O)(=O)N2CN(c3ccccc3C)c3nc4ccccc4nc32)cc1 636308 BBUSVWACSMBAQU-UHFFFAOYSA-N 459.531 4.201 0 50 JIAA COc1ccc2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)sc2c1 951179 HBVAKWLMNBFEDQ-UHFFFAOYSA-N 453.314 4.346 0 50 JIAA CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1136908 LGQQQVXHOJGCLT-UHFFFAOYSA-N 485.993 4.436 0 50 JIAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)NC1CCCCC1 1142639 XOKYJBOFHJYZMB-UHFFFAOYSA-N 455.403 4.094 0 50 JIAA COc1cc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC 1151575 BZNVXAFWYIZFBB-BQYQJAHWSA-N 450.457 4.093 0 50 JIAA COc1ccc(CNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 1170307 UHHPMGKODABTSL-UHFFFAOYSA-N 458.967 4.169 0 50 JIAA CCOc1ccc(N(CC(=O)Nc2cccc3cccnc23)S(=O)(=O)c2ccccc2)cc1 1197210 LBZPJRNAASVNHL-UHFFFAOYSA-N 461.543 4.468 0 50 JIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1 1803312 ODNKZRFKCAOQIS-GFCCVEGCSA-N 485.587 4.120 0 50 JIAA Cc1nn(C)cc1/C=C1\N=C(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)N(C2CC2)C1=O 2800017 AFFXENUIOOHTOY-APSNUPSMSA-N 495.939 4.057 0 50 JIAA CCOc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(OCC)cc3)cc2)cc1 3880010 LRKSENUDKSJTMB-DNQXCXABSA-N 496.604 4.188 0 50 JIAA O=C(NCc1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 9330904 JIGVDRKLTQTTPZ-UDWIEESQSA-N 479.330 4.265 0 50 JIAA COc1ccccc1OCC(=O)NC[C@@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 12042374 UWHSTONPMFKULN-INIZCTEOSA-N 471.966 4.026 0 50 JIAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCc2ccc(C)o2)c1=O 12168040 GLDJEZNPCJNXJG-OAQYLSRUSA-N 491.588 4.141 0 50 JIAA CSc1ccc(C[C@@]2(CCC(=O)N(Cc3c(C)nn(C)c3C)C(C)C)CCC(=O)N2)cc1 14994075 LFHOHPUDUPBHJN-VWLOTQADSA-N 456.656 4.168 0 50 JIAA Cc1oc(-c2ccccc2Cl)nc1C[S@](=O)CC(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 15944393 IOZHOTFCFNTCRJ-WORKWWTESA-N 466.047 4.036 0 50 JIAA CCOc1cc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)ccc1Br 225539395 IVLCBDAVTVPXLF-UHFFFAOYSA-N 473.820 4.321 0 50 JIAA COc1cccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCc3c(C)noc3C)cc2)c1 245225219 PXINJIOJJFVRTO-AFESJLNVSA-N 478.545 4.389 0 50 JIAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 257347713 RFZCMKPXTUDQSE-CYOYMPRXSA-N 480.642 4.328 0 50 JIAA COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc2c1OCO2 263586374 TULUNOMNVRNLLY-QFIPXVFZSA-N 459.502 4.160 0 50 JIAA biogenic O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 913660924 QBXXNCZSZKBFSM-OAQYLSRUSA-N 455.562 4.152 0 50 JIAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4Cl)CC3)ccc2N1C 1875346100 SLAFNYHDFQHWJZ-CYBMUJFWSA-N 466.891 4.098 0 50 JIAA CSc1cccc2c1CN(c1nnc(-c3[nH]nc4c3COC4(C)C)n1C[C@@H]1CCCCO1)CC2 2325853169 GGOLYOAEQCMSRR-KRWDZBQOSA-N 480.638 4.287 0 50 JIAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 2571695 HIAZNDOOINJJCF-ITCVXPJASA-N 482.964 4.256 0 50 JIAA CSc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 2857660 FUUJIRJAIDXPDQ-UHFFFAOYSA-N 452.907 4.485 0 50 JIAA COc1ccc(CCC(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(C)on4)c(C)o3)cc2)cc1 12053643 KPNDLXWZRQWBJZ-UHFFFAOYSA-N 474.517 4.456 0 50 JIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14733144 JYZBMJVUMWXJMS-UHFFFAOYSA-N 461.562 4.268 0 50 JIAA COc1ccc(CN[C@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cc1OC 15001444 RFKBNLJIGUUSKU-FQEVSTJZSA-N 487.625 4.462 0 50 JIAA O=C1CC[C@H](N2CCN([C@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl 20235242 MDKYWBZZNZXBGM-DQEYMECFSA-N 452.042 4.396 0 50 JIAA C[C@H](CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccccc1 169758596 JJEYODWHSYSJMZ-KBMIEXCESA-N 490.579 4.066 0 50 JIAA CC(C)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 240499989 NQCXSVMYRLXMGK-LYIXCCSJSA-N 488.584 4.080 0 50 JIAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1 245235793 NMJGHYGTJFWWDM-SYVJQLTCSA-N 453.535 4.042 0 50 JIAA COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)c(OC)c1OC 253409737 MIFJQZQYQZGUOJ-JOCHJYFZSA-N 475.545 4.448 0 50 JIAA biogenic O=C(N=c1ccn(Cc2ccsc2)[nH]1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 1875255725 UOMBUEVANYCLTF-JOCHJYFZSA-N 476.989 4.274 0 50 JIAA Cc1ccc(F)c(C(=O)N(Cc2cn(Cc3ccc(C(=O)O)o3)nn2)[C@H]2CCCc3ccccc32)n1 1875355138 BCGBXHQWWAKEMO-QFIPXVFZSA-N 489.507 4.180 0 50 JIAA