smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c([N+](=O)[O-])cc1O 104769645 ZXHOAUDOHKMXQY-ODCIPOBUSA-N 522.341 2.286 50 10 KEGE COc1ccc(O[C@@H]2O[C@H](CI)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 504506829 QETVSUSOCBMKSO-ICBNADEASA-N 522.288 2.029 50 10 KEGE biogenic CC(C)NC(=O)COc1ccc(C=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 1083980051 GIHJFSSDYVGWQC-UHFFFAOYSA-N 525.425 2.269 50 10 KEGE O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 1084122711 XMKRYLHLXBBXBB-UHFFFAOYSA-N 524.559 2.172 50 10 KEGE CCOC(=O)C=CC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 2313607130 XJEDNRGSPMBTAG-UHFFFAOYSA-N 523.203 2.040 50 10 KEGE CC1(C)[C@@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CC(=O)N/N=C1/CCCc2c1no[n+]2[O-] 106643377 QWAOQMRFTHGWGU-QKGRPYPVSA-N 548.560 2.435 50 10 KEGE N=C1O[C@@H](c2ccncc2)[C@H](NNC(=O)c2cccc([N+](=O)[O-])c2)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1 137057130 ITCBWYHRIUEALF-OFNYZTNQSA-N 518.446 2.036 50 10 KEGE CC(C)(CC(=O)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1 725433894 FWUUQENBIPQTJV-CQSZACIVSA-N 533.650 2.141 50 10 KEGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)O)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1084413529 UREUGUKLSHALJX-UHFFFAOYSA-N 572.552 2.421 50 10 KEGE COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NNC(=O)c1cc(OC)c(OC)c(OC)c1 2313682789 KTGFUUJESDDJSL-UHFFFAOYSA-N 512.519 2.195 50 10 KEGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 216997850 YOQKVQXWGVPEMO-SSZFMOIBSA-N 504.952 2.225 50 10 KEGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 13623569 OTUNPUJSWCOTOO-CQSZACIVSA-N 505.394 2.142 50 10 KEGE CCN(CC)Cc1c(C(=O)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)nnn1-c1nonc1N 254397236 VENCCSRFVTZVKB-UHFFFAOYSA-N 508.499 2.315 50 10 KEGE O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C/c1cc(Br)cc(Br)c1O 1922165 GMFBCMSERIYEMQ-CSYPCBMPSA-N 513.142 2.324 50 10 KEGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)NCCc1ccc(O)cc1 1775955833 IVNQJKGMDQAKHB-ZLWRCJDJSA-N 774.041 2.237 50 10 KEGE CCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100111896 IRKOLRHJXTTWRG-UHFFFAOYSA-N 525.219 2.346 50 10 KEGE CCOC(=O)COc1cc(Br)c(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OCC 2313543936 SXQRICPQYJKZKM-UHFFFAOYSA-N 504.341 2.497 50 10 KEGE CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(SC#N)cc1 1866593789 LUXBBBCYXNHAML-OAQYLSRUSA-N 501.634 2.343 50 10 KEGE CCOC(=O)[C@@H]1C2=C[C@H](OC(C)=O)[C@H](Br)C=C2N(C)[C@@H]1CN1CCN(c2ncc(Br)cn2)CC1 1565503675 LSAGHYRRCJAONO-AYWYSENESA-N 599.324 2.374 50 10 KEGE OB(O)c1cc(Br)cnc1OCc1ccc(I)c(Br)c1 2377622216 OUKMNPBECFXVPV-UHFFFAOYSA-N 512.732 2.470 50 10 KEGE O=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)o1 254512703 FCIBBIZRFXHUMF-UHFFFAOYSA-N 538.385 2.081 50 10 KEGE CCOC(=O)[C@@H]1C2=C[C@H](OC(C)=O)[C@H](Br)C=C2N(C)[C@H]1CN1CCN(c2ncc(Br)cn2)CC1 1565503676 LSAGHYRRCJAONO-BVOGOJNSSA-N 599.324 2.374 50 10 KEGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2249452607 QZMVHWZFQCGBIS-MRXNPFEDSA-N 537.682 2.192 50 10 KEGE O=C(COc1ccc(C=NNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1 1084206274 FUANIQYISSMJGE-QHCPKHFHSA-N 554.625 2.295 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CC[C@@H](CBr)O[C@H]2C1 2289349448 JNFWEGWWRWBYHU-CXIBIASBSA-N 503.390 2.215 50 10 KEGE CCOc1cc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OC(=O)c1ccc(F)cc1 254571865 JAQGYUIADKLOHI-UHFFFAOYSA-N 563.550 2.349 50 10 KEGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1)NC[C@H]1CCCO1 1083858837 BSMKJKYSTDIQBC-LJQANCHMSA-N 503.353 2.212 50 10 KEGE C[C@H](NC(=O)C1=C[C@H](Oc2ccccc2Br)[C@H](OC(=O)NCCCl)[C@@H](OC(=O)NCCCl)C1)C(N)=O 1616172635 ISMMYGZXHFIKHT-JUKXBJQTSA-N 610.289 2.184 50 10 KEGE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Br)c1ccc(I)c(Br)c1 2121329164 IDLLYYFGICDWOO-PSASIEDQSA-N 522.984 2.344 50 10 KEGE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(F)c(B(O)O)cc2Cl)CCN1C(=O)OC(C)(C)C 2282984233 QBAHYODLJLROJW-UHFFFAOYSA-N 501.748 2.004 50 10 KEGE CCOC(=O)COc1cc(Br)c(/C=C(/C#N)c2nn(CCO)c(N)c2C#N)cc1OCC 1083892561 SXQRICPQYJKZKM-AUWJEWJLSA-N 504.341 2.497 50 10 KEGE O=C1CC[C@H](N2C(=O)c3cccc(NC(=O)COCCOCCCCCCI)c3C2=O)C(=O)N1 2080392221 NYFZCMZZMDMBEB-KRWDZBQOSA-N 585.395 2.055 50 10 KEGE CC(C)(C)OC(=O)NCC1(Nc2ncc(Br)cc2B(O)O)CCN(Cc2ccccc2)CC1 2231674734 QUOYJACLLVZECT-UHFFFAOYSA-N 519.249 2.495 50 10 KEGE COc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccco1 254350335 KHKONXNGWSIDQE-UHFFFAOYSA-N 511.487 2.413 50 10 KEGE CCn1c(=O)c(/C(C)=N/NC(=O)C(=O)N/N=C(\C)c2c(O)c3ccccc3n(CC)c2=O)c(O)c2ccccc21 100192728 DVQWNVBDBQDEEQ-CMNXJCJSSA-N 544.568 2.148 50 10 KEGE Cc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 299872460 YVCREXSZNAUUPX-XMMPIXPASA-N 526.640 2.209 50 10 KEGE aggregator C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)c4ccc(CS(C)(=O)=O)cc4)c(=O)c23)C1 1860771479 XXYKGIYERURIDT-ZIAGYGMSSA-N 502.618 2.150 50 10 KEGE COOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCS 2049382352 HWTDRJXEYVUIBS-UHFFFAOYSA-N 516.694 2.187 50 10 KEGE CS(=O)(=O)N(CC(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1Br 1084538129 UFFCKWFSFZSGDV-UHFFFAOYSA-N 540.396 2.110 50 10 KEGE COc1cc(/C=N/NC(=O)CCCSc2nnc(-c3cccc([N+](=O)[O-])c3)n2N)c([N+](=O)[O-])cc1O 58992150 KKQXAMWELAGGAP-SSDVNMTOSA-N 516.496 2.212 50 10 KEGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCN1C(=O)c2ccccc2C1=O 2314795755 NDYQWKUGCAMTNI-UHFFFAOYSA-N 503.511 2.443 50 10 KEGE CCOc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC)cc2)C=3C(=O)OC)cc1 254383432 XNNUUENZPSLMIN-QFIPXVFZSA-N 503.580 2.308 50 10 KEGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1CSc1nc2ccccc2o1 254403369 GTJXCHLPEKKVAT-UHFFFAOYSA-N 590.626 2.271 50 10 KEGE COCCN(/C=C(/C#N)C(=O)Nc1ccc(I)cc1C)[C@H]1CCS(=O)(=O)C1 217254110 NLUFAIVOOFCCHU-QBOMHBFWSA-N 503.362 2.081 50 10 KEGE Cc1ccsc1C=NNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084505298 CGDBUDMTUPPTMT-NRFANRHFSA-N 532.669 2.271 50 10 KEGE COCCNS(=O)(=O)c1cccc(/C(C)=N/NC(=O)c2ccncc2NS(=O)(=O)c2cccs2)c1 2059028672 XVVPGARKTNFKMK-BUVRLJJBSA-N 537.645 2.023 50 10 KEGE CCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C 102956036 UFMZMTXRPVQYAT-HMAPJEAMSA-N 532.601 2.499 50 10 KEGE CCOc1ccc(-c2c(C(=O)NN=C(C)c3ccc(OC)c([N+](=O)[O-])c3)nnn2-c2nonc2N)cc1 254432221 JMIOHAQRFOLGFZ-UHFFFAOYSA-N 507.467 2.369 50 10 KEGE O=C(COC(=O)/C=C\c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1ccccc1F 35151937 BNRXFKBDNWDQPO-KAMYIIQDSA-N 503.552 2.408 50 10 KEGE Cc1cc(C(=O)NNC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)[nH]n1 12547128 KUIBGGJJGOAJLY-UHFFFAOYSA-N 505.192 2.266 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)[C@H](Br)C1 1897061241 UKFZVMNGYKKCNE-IOASZLSFSA-N 512.195 2.183 50 10 KEGE O=C(NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OC[C@@H]2CCCO2)c(Br)c1 13630025 KNOQJXIOKUILGE-RDJZCZTQSA-N 506.353 2.410 50 10 KEGE COc1cc(C=NNC(=O)c2ccc(CN3CCN4CCC[C@H]4C3)cc2)ccc1OCCN1CCOCC1 254701936 ZBKMSQDWGNVUML-SANMLTNESA-N 521.662 2.450 50 10 KEGE CC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866654458 GCYWQVLMXJOQNW-PMACEKPBSA-N 521.642 2.368 50 10 KEGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2OC)cc1I 12571527 WVIQYYLTPQHXSW-UHFFFAOYSA-N 515.329 2.023 50 10 KEGE CC(=NNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1cccs1 1084148388 ICVZEAYMSPNRKF-NRFANRHFSA-N 532.669 2.352 50 10 KEGE O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNNC(=O)c1ccccc1Cl 2296938597 XSGZSMGLQWNANS-UHFFFAOYSA-N 510.675 2.346 50 10 KEGE COc1ccc(C(=O)N=c2[nH]nc(CC(=O)NN=Cc3cc4c(cc3Br)OCO4)s2)cc1 2297708507 OXLCDYPAJIFDAX-UHFFFAOYSA-N 518.349 2.405 50 10 KEGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)[C@H](Br)C1 1990921833 CHKGNFWSDZTVJK-OKILXGFUSA-N 508.232 2.481 50 10 KEGE Cc1nc(I)c(I)n1Cc1cc(C(=O)NN)ccc1F 2145234148 LRTLPCRITLCCFF-UHFFFAOYSA-N 500.053 2.192 50 10 KEGE Cc1c(CC(=O)O)cc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1B(O)O 1887551551 PJRMTBSMMOXLRY-UHFFFAOYSA-N 500.360 2.373 50 10 KEGE COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(\C)NNC(=O)c1cc(OC)c(OC)c(OC)c1 205944524 YRFUTOAHRPUZNA-FYJGNVAPSA-N 527.490 2.095 50 10 KEGE CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C 3922084 JNBVLGDICHLLTN-DZUOILHNSA-N 573.779 2.310 50 10 KEGE in-vitro O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1 1084509560 UVZQPPOYTZLQFK-UHFFFAOYSA-N 554.600 2.409 50 10 KEGE O=C(CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 1882736101 DTYFNYXAEZDUDQ-NJDAHSKKSA-N 553.058 2.232 50 10 KEGE O=C(COc1nsnc1N1CCOCC1)NN=Cc1cc(Br)c(O)c(Br)c1 254750077 XRLIJBHFDKWUMS-UHFFFAOYSA-N 521.191 2.134 50 10 KEGE CCOC(=O)[C@@H]1C2=C[C@H](OC(C)=O)[C@@H](Br)C=C2N(C)[C@@H]1CN1CCN(c2ncc(Br)cn2)CC1 1565503677 LSAGHYRRCJAONO-FYZZASKESA-N 599.324 2.374 50 10 KEGE Cc1sc2ncn(CC(=O)NNC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c(=O)c2c1-c1ccccc1 1860769829 JEZORHZKWONSHZ-AWEZNQCLSA-N 515.551 2.266 50 10 KEGE Nc1nonc1-c1nc2ccccc2n1CC(=O)NN=Cc1cc(Br)cc([N+](=O)[O-])c1O 252631802 VMORNZPOIYOHQW-UHFFFAOYSA-N 501.257 2.195 50 10 KEGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(F)c(Br)c2)c1-c1ccc([N+](=O)[O-])cc1 253684862 RNXPMALXDIUZFA-UHFFFAOYSA-N 516.247 2.473 50 10 KEGE CC(C)(CC(=O)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1 725433893 FWUUQENBIPQTJV-AWEZNQCLSA-N 533.650 2.141 50 10 KEGE CC(CBr)(CBr)NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 1978675792 GJGNUKBFFFJEOO-HNNXBMFYSA-N 514.211 2.479 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CC[C@H](CBr)O[C@@H]2C1 2289349450 JNFWEGWWRWBYHU-HWKAVOKNSA-N 503.390 2.215 50 10 KEGE CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C=CO[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O 196293309 KASQKNDGTRZEQT-BQVXTUFYSA-N 536.811 2.496 50 10 KEGE O=C1NC(=O)[C@H](c2cc(I)cc(I)c2)[C@@H]1Br 690364272 PKWAZEVKJJJQAP-SFYZADRCSA-N 505.875 2.399 50 10 KEGE O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NNC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-] 101492401 USOCWJCWHAOAOI-UHFFFAOYSA-N 531.283 2.498 50 10 KEGE O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C/c1cc(Br)c(O)c(Br)c1 27519886 JSWXSUUORLWTFF-CSYPCBMPSA-N 513.142 2.324 50 10 KEGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 255970967 FBTUMDXHSRTGRV-AICDKZCZSA-N 645.665 2.246 50 10 KEGE Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1 1084083854 AQALKPVCTGZHHR-UHFFFAOYSA-N 508.600 2.243 50 10 KEGE CS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)CC2 1084510907 VQJJQEIKXJUKOI-UHFFFAOYSA-N 550.637 2.092 50 10 KEGE CC(C)(C)OC(=O)NC[C@]1(Oc2ncc(Br)cc2B(O)O)CCCN(Cc2ccccc2)C1 2231615742 IIFLBGYIXRMQER-HSZRJFAPSA-N 520.233 2.462 50 10 KEGE O=C(NOCCCN=c1ccc(B(O)O)c(C(F)(F)F)[nH]1)OCC1c2ccccc2-c2ccccc21 2231639710 SMQZGSPHLBXDLQ-UHFFFAOYSA-N 501.270 2.474 50 10 KEGE Nn1c(SCCCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084334527 BTYQZOSJXWXXOK-UHFFFAOYSA-N 531.467 2.112 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1 1084271695 SKTIAPUDLKKJSP-UHFFFAOYSA-N 565.652 2.154 50 10 KEGE CN(C)CCN(C=C(C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 2324606062 RUOIQJCONXMXII-HHHXNRCGSA-N 535.714 2.378 50 10 KEGE CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 169724505 IMHWIORQZFUQAB-VPHSWYRMSA-N 985.058 2.381 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@@H](c3ccccc3)N3CCCC3)C2)C1 1872963166 ZOILBMKOOVIQJW-SGNDLWITSA-N 504.635 2.449 50 10 KEGE COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NN=Cc4ccc(O)cc4)cc1)N(C)CC3)OCO2 254763478 MMVFUTYXAYAFTO-QHCPKHFHSA-N 527.541 2.446 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)c(OC)c1 1084171968 JLWHYRUGMLWODK-JOCHJYFZSA-N 511.491 2.324 50 10 KEGE COc1ccc(C(=O)NCC(=O)N/N=C2/C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1OC 100301672 SPKKRSNPGZHZKO-QCWLDUFUSA-N 516.510 2.230 50 10 KEGE N=C1O[C@@H](c2ccc3c(c2)OCO3)C(=N/NC(=O)c2ccccc2O)/C1=N/NC(=O)c1ccccc1O 108861216 DVSQOMPJQCLAOU-PQWFZMEMSA-N 501.455 2.447 50 10 KEGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc1)NC[C@H]1CCCO1 1084003271 BSTJQPRSUHVEQG-LJQANCHMSA-N 503.353 2.212 50 10 KEGE C=CCNC(=O)/C(C#N)=C\c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O 34859120 MULNMQBNPLQXAW-QNGOZBTKSA-N 512.570 2.263 50 10 KEGE O=C(CCSCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NN=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 257354499 YDWPJDWAWYEGTL-GIUGNVQNSA-N 562.477 2.433 50 10 KEGE O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=CC=Cc1ccccc1[N+](=O)[O-] 2295982116 GJDJBNDBABGEQG-UHFFFAOYSA-N 536.408 2.479 50 10 KEGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)c4ccc(CS(C)(=O)=O)cc4)c(=O)c23)C1 1860771478 XXYKGIYERURIDT-UONOGXRCSA-N 502.618 2.150 50 10 KEGE O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1 14011499 QIUSMBHCZVTLEV-UHFFFAOYSA-N 508.394 2.416 50 10 KEGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)ON2C(=O)CCC2=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504530951 LJOLTXORUZLCQZ-WQPUKCGXSA-N 566.604 2.021 50 10 KEGE biogenic COCCN(C=C(C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 2324606092 WBSKFRPLBHQEHA-AREMUKBSSA-N 522.671 2.463 50 10 KEGE COCc1cc(C)nc(OCC(=O)NN=Cc2ccc(C=NNC(=O)COc3nc(C)cc(COC)c3C#N)cc2)c1C#N 254593965 XOFMZJMNZOCVTP-UHFFFAOYSA-N 598.620 2.188 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc2ccccc2c1 1080323690 KHUXKMXLHRRKPA-QHCPKHFHSA-N 526.549 2.393 50 10 KEGE CCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(F)c1)C1CCN(C(=O)[C@H](C)Cl)CC1 34910246 HISPVYGNQIVRKQ-KRWDZBQOSA-N 506.040 2.071 50 10 KEGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(S[C@H](C)C(=O)NNC(=O)C2CCC2)n[nH]1 1083892646 XBFXVRLPVBQJOW-QGZVFWFLSA-N 552.665 2.010 50 10 KEGE COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NNC(=O)c1cc(OC)c(OC)c(OC)c1 2313683381 YRFUTOAHRPUZNA-UHFFFAOYSA-N 527.490 2.095 50 10 KEGE CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C 109325959 FCCVAUAOWPBIGS-UHWBUFEVSA-N 555.382 2.148 50 10 KEGE CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)C=CO[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O 196293300 KASQKNDGTRZEQT-QPNVUBQZSA-N 536.811 2.496 50 10 KEGE COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(OC)c1 1084254039 CTDIQWVJXNRCRT-UHFFFAOYSA-N 516.496 2.125 50 10 KEGE COc1cc(C=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc(OC)c1OC 725421593 ULAKPDVWUAMPNX-UHFFFAOYSA-N 500.371 2.391 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 1860770268 ATIUBNZLEUSPDO-CHWSQXEVSA-N 503.606 2.112 50 10 KEGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)c(Cl)s1 2267395846 JFHPKMUYEDKQGW-UHFFFAOYSA-N 505.830 2.009 50 10 KEGE CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(O)c1 104769520 QVHABJPETVKJGU-FOKLQQMPSA-N 529.539 2.270 50 10 KEGE COCCNS(=O)(=O)c1cccc(C(C)=NNC(=O)c2ccncc2NS(=O)(=O)c2cccs2)c1 2297635247 XVVPGARKTNFKMK-UHFFFAOYSA-N 537.645 2.023 50 10 KEGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCN1C(=O)c2ccccc2C1=O 41016379 NDYQWKUGCAMTNI-XDJHFCHBSA-N 503.511 2.443 50 10 KEGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)NCCc1ccc(O)cc1 1775955832 IVNQJKGMDQAKHB-XNMCCTNNSA-N 774.041 2.237 50 10 KEGE N=C1O[C@@H](c2ccncc2)[C@@H](NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1 254617097 ITCBWYHRIUEALF-ICSRJNTNSA-N 518.446 2.036 50 10 KEGE C[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866899697 GJAYFKVHXYFYSZ-XMSQKQJNSA-N 527.672 2.326 50 10 KEGE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(S[C@@H](C)C(=O)NNC(=O)C2CCC2)[nH]1 253560326 ARHWAQIMGAAWPE-MMTYYTLLSA-N 510.628 2.239 50 10 KEGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 255970969 FBTUMDXHSRTGRV-HIKIGYRTSA-N 645.665 2.246 50 10 KEGE Cc1cc(C)cc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3cc(C)cc(C)c3)CC2)c1 100103653 GOVKUCHHQVEQPD-UHFFFAOYSA-N 524.618 2.479 50 10 KEGE O=C(CBr)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2060477872 WWMVSWYAKQXVAU-UHFFFAOYSA-N 644.563 2.407 50 10 KEGE O=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1cccc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)c1 254770950 FTNZVMSJUBFPPM-UHFFFAOYSA-N 514.390 2.418 50 10 KEGE O=C(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 301358905 DTYFNYXAEZDUDQ-PCCBWWKXSA-N 553.058 2.232 50 10 KEGE O=C(N[C@H]1CS(=O)(=O)C[C@H]1Br)c1cc(I)ccc1Br 2121337888 PJLHKQFAARWHRR-ZJUUUORDSA-N 522.984 2.344 50 10 KEGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3ccccc3[N+](=O)[O-])c3c(c(OC)c2OC)OCO3)C1 254743460 BZSXLPCVDYSLHM-ZDUSSCGKSA-N 528.474 2.355 50 10 KEGE N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=NNC(=O)c1ccncc1)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] 254402961 NCPJUBWNIPTJNR-QFIPXVFZSA-N 570.438 2.455 50 10 KEGE N#CC(=Cc1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2297486826 UCCYDTDCSLBKLK-UHFFFAOYSA-N 533.946 2.178 50 10 KEGE O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O 100548722 ORMOHFKURHOMSJ-FYWRMAATSA-N 533.360 2.449 50 10 KEGE CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)NNC(=O)c2cccnc2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1 504713115 YVKYRDSTHRCSAH-SQXOFPPRSA-N 590.633 2.177 50 10 KEGE biogenic O=C(CCCC(=O)NNC(=O)COc1ccc(Br)cc1)NNC(=O)COc1ccc(Br)cc1 100053188 UMVLNPFIMSNOJC-UHFFFAOYSA-N 586.237 2.135 50 10 KEGE COc1cc(C(=O)N/N=C2\C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc(OC)c1OC 104998779 CPKQOACYZQONTG-FAJYDZGRSA-N 528.521 2.489 50 10 KEGE COC(=O)[C@H](CS(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2258174839 GKDLUTXPHSPWFS-KRWDZBQOSA-N 551.709 2.280 50 10 KEGE COc1ccc(/C=C(/C#N)C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 97657699 BVZLXYBJGOEIJO-JXAWBTAJSA-N 503.964 2.332 50 10 KEGE COc1ccc(C=NNC(=O)CSc2nc3c(c(=O)nc(O)n3C)n2CCc2ccccc2)c(OC)c1 254757487 SZIHJDFORWVPFQ-UHFFFAOYSA-N 522.587 2.338 50 10 KEGE NNC(=O)C(F)(F)Oc1c(I)cc(I)cc1I 1995630683 UWELQLAMLHSJDK-UHFFFAOYSA-N 579.848 2.462 50 10 KEGE Nc1nonc1-c1nc2ccccc2n1CC(=O)NN=Cc1cc(I)ccc1O 2297708330 WZTQKCKNSGBCLG-UHFFFAOYSA-N 503.260 2.129 50 10 KEGE COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)cc(OC)c1OC 12569907 FSCGQTCGRGDOTR-UHFFFAOYSA-N 512.382 2.498 50 10 KEGE N=C1O[C@@H](c2ccncc2)[C@H](NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1 254617098 ITCBWYHRIUEALF-QUCCMNQESA-N 518.446 2.036 50 10 KEGE COc1ccc(/C=N\NC(=O)CN2CCC(C(=O)N/N=C/c3ccc(OC)c(OC)c3)CC2)cc1OC 36011811 RTEGMQHMVXQUDX-XFPKHNAPSA-N 511.579 2.033 50 10 KEGE CC(C)(C)OC(=O)NCC1(NC(=O)c2cc(B(O)O)c(Cl)s2)CCN(Cc2ccccc2)CC1 2282388898 XHOGTRJKSITRDP-UHFFFAOYSA-N 507.849 2.371 50 10 KEGE C[C@H]1CCc2c(sc3ncn(CC(=O)NNS(=O)(=O)c4ccc(Br)cc4)c(=O)c23)C1 1860770519 LQZKLQGQQOVNDF-NSHDSACASA-N 511.423 2.355 50 10 KEGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)O)c1 2324201663 ZWKHJGFNEBIZRU-UHFFFAOYSA-N 526.980 2.066 50 10 KEGE COc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc(OC)c1OC 12573573 LDNKFELHPQEWCW-UHFFFAOYSA-N 512.382 2.498 50 10 KEGE CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1/C(=O)N(c2ccc(C)c(C)c2)N=C1C 101350580 UQBZJNPBNCVCDU-NQGGHMMCSA-N 542.600 2.075 50 10 KEGE CCOC(=O)COc1ccc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)c(OCC(=O)OCC)c1 1565517886 XXURBLTVTHTXKT-UHFFFAOYSA-N 503.464 2.008 50 10 KEGE N=C1O[C@H](c2ccc3c(c2)OCO3)C(=N/NC(=O)c2ccccc2O)/C1=N/NC(=O)c1ccccc1O 198726351 DVSQOMPJQCLAOU-QIVHPONUSA-N 501.455 2.447 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(C)c(C)c1 1080323712 ODGFLAAJRIVFIM-OAQYLSRUSA-N 520.998 2.371 50 10 KEGE COc1cc(C=NNC(=O)CCCSc2nnc(-c3cccc([N+](=O)[O-])c3)n2N)c([N+](=O)[O-])cc1O 1084230573 KKQXAMWELAGGAP-UHFFFAOYSA-N 516.496 2.212 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(I)cc3)C2)C1 1872962427 SVWNGFASWNLVKQ-CVEARBPZSA-N 533.370 2.421 50 10 KEGE CC(=NNC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 2297635199 CMASNQRFEQSCPP-UHFFFAOYSA-N 562.699 2.034 50 10 KEGE O=C(CBr)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F 2060477840 FOQZJCDHPRPGML-UHFFFAOYSA-N 886.721 2.249 50 10 KEGE CC(=NNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1084347097 XVTJHDGJENXRPV-DEOSSOPVSA-N 544.630 2.430 50 10 KEGE COc1cc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OS(=O)(=O)c1ccc(F)cc1 254347198 AVDIFFOFZZLGNC-UHFFFAOYSA-N 510.507 2.406 50 10 KEGE Cc1nc(I)c(NS(=O)(=O)CBr)c(I)n1 1975069418 BQKRXHODOIMKPZ-UHFFFAOYSA-N 517.912 2.088 50 10 KEGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(I)cc(I)c2O)c1-c1ccc([N+](=O)[O-])cc1 252612435 ITAAEIURBDDCNF-UHFFFAOYSA-N 687.152 2.486 50 10 KEGE Cc1sc(C(=O)NN)cc1Cn1c(C)nc(I)c1I 2088988281 UAVKPBCXSSCNHE-UHFFFAOYSA-N 502.119 2.422 50 10 KEGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNc2ncc(Br)cc2B(O)O)C1 2223672489 TZZPKEWBKRATNR-SFHVURJKSA-N 505.222 2.057 50 10 KEGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1 100199614 YOSIVHGKGXSYQX-UHFFFAOYSA-N 529.356 2.274 50 10 KEGE CCN(CC)Cc1c(C(=O)NN=Cc2ccc(OCc3ccccc3)c(OC)c2)nnn1-c1nonc1N 254290033 IAJFLBVPUNPGEX-UHFFFAOYSA-N 519.566 2.426 50 10 KEGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 14021999 YIPDBIMZQTZAND-WUXMJOGZSA-N 501.561 2.385 50 10 KEGE O=C(NN=Cc1ccc2c(c1)OCO2)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C(=O)NN=Cc1ccc2c(c1)OCO2 254733756 CEFHSRRBPXMOSZ-UHFFFAOYSA-N 570.478 2.161 50 10 KEGE CC(C)(CC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423572 CROORLVGAGWBHE-UHFFFAOYSA-N 587.717 2.171 50 10 KEGE COC(=O)[C@@H](CS(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2258179032 GKDLUTXPHSPWFS-QGZVFWFLSA-N 551.709 2.280 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCOCC2)[C@@H]1CBr 2381137247 GFIVSCLAFCPLKU-LPHOPBHVSA-N 503.390 2.217 50 10 KEGE O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-] 101494084 OWGXNOULXUFEMX-UHFFFAOYSA-N 536.505 2.030 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642559 PGHPOWXGDRKIQP-IUUSELEZSA-N 632.718 2.486 50 10 KEGE COc1ccccc1C(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(NC(C)=O)cc1 103748979 ZYUVKUQYOCQIRF-UHFFFAOYSA-N 528.568 2.138 50 10 KEGE COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2Br)cc(OC)c1OC 12569896 VBOZYGHKXYNMNU-UHFFFAOYSA-N 512.382 2.498 50 10 KEGE COCCN(C=C(C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 2324606093 WBSKFRPLBHQEHA-SANMLTNESA-N 522.671 2.463 50 10 KEGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1I 12501207 WALDIQDZNWPOEF-UHFFFAOYSA-N 500.274 2.157 50 10 KEGE COCCc1nc(Nc2ccc(SC#N)cc2)cc(N2CCN(C(=O)CCN3CCOCC3)CC2)n1 1868253740 RKSUSQHWGCPYOK-UHFFFAOYSA-N 511.652 2.353 50 10 KEGE O=C(CCCCC(=O)NNC(=O)COc1ccccc1Cl)NNC(=O)COc1ccccc1Cl 100063205 VWTCHNJTVDOORU-UHFFFAOYSA-N 511.362 2.306 50 10 KEGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2scc(B(O)O)c2Cl)CC1 2282475549 QIGRWBLZGUEKGD-UHFFFAOYSA-N 517.841 2.011 50 10 KEGE CCN(CC)Cc1c(C(=O)NN=Cc2cccc(OC)c2OC(=O)c2ccccc2)nnn1-c1nonc1N 254516774 AJQSBYGCPCYDRC-UHFFFAOYSA-N 533.549 2.066 50 10 KEGE COc1ccc(CCNC(=O)C(=O)NN=Cc2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1OC 1083892468 HGARDCVEIDOMTM-UHFFFAOYSA-N 532.597 2.251 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(COCCBr)CC1 2167394056 XGUAMWVEJJDYHL-HXUWFJFHSA-N 505.406 2.464 50 10 KEGE CN(C)CCN(C=C(C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 2324606063 RUOIQJCONXMXII-MHZLTWQESA-N 535.714 2.378 50 10 KEGE CCN(CC)c1c(C=NNc2nc(SCC(=O)NNC(=O)C(F)(F)F)n[nH]2)c(C)nn1-c1ccccc1 1084046612 VRRMWAPRFCRSOU-UHFFFAOYSA-N 538.560 2.393 50 10 KEGE CCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1 100050394 AXTHLIIXASITRV-UHFFFAOYSA-N 612.684 2.477 50 10 KEGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCNC(=O)CCSSc1ccccn1 108644484 PWHAYVNCROGOLW-SELNLUPBSA-N 571.791 2.203 50 10 KEGE CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H](O)[C@@H](O)[C@@H]([C@@H](NC(=O)[C@H]4C[C@@H](CCC)CN4C)[C@H](C)Cl)O[C@@H]3SC)[C@@H](O)[C@H]2O)N(C)C1 616591475 ZOPUSANFYTVJJT-RIZZRHALSA-N 991.925 2.059 50 10 KEGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1cccc(OCCOc2ccccc2)c1 13630267 SGYNJPMVKRLQSR-IBGZPJMESA-N 522.583 2.422 50 10 KEGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(Br)cc2)c1CSC1=NCCS1 15978678 JMNMGSZGHDKKOM-UHFFFAOYSA-N 508.387 2.095 50 10 KEGE aggregator COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)ccc1OC(=O)c1ccco1 254301836 IKEYCKDCHPOIBK-HNNXBMFYSA-N 549.548 2.192 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](CBr)OC2(CCC2)C1 2165751530 HGILZXLYKGSAAK-IFXJQAMLSA-N 503.390 2.359 50 10 KEGE CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)nc(NC(=O)c3ccccc3)[nH]c21 196110394 OUGGECUWZOKVIQ-VGKBRBPRSA-N 501.616 2.013 50 10 KEGE Nn1c(SCC(=O)NN=Cc2ccc(Br)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084259809 ZUWCKGDTYOELPF-UHFFFAOYSA-N 521.313 2.480 50 10 KEGE CCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1Br 13630287 UIJZHUKJIRPPJF-ZDUSSCGKSA-N 509.382 2.125 50 10 KEGE CCOc1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OCC)c(OC)c2)cc1OC 1084044968 QFYDIYZPVWBLHW-UHFFFAOYSA-N 510.507 2.412 50 10 KEGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)NCCc1ccc(O)cc1 1775955830 IVNQJKGMDQAKHB-NCXRXOCASA-N 774.041 2.237 50 10 KEGE CCN1C(=O)/C(=N\NC(=O)CCCCC(=O)N/N=C2/C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 100870123 YYBCUCFHCLKOIQ-IEPGDLOPSA-N 548.600 2.338 50 10 KEGE Cc1ccc(S(=O)(=O)NNC(=O)CCN2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S)cc1 2295924288 QNUSRRAFODTKGY-UHFFFAOYSA-N 505.599 2.325 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1 1860770737 VGXHAYIUWWTTCF-UHFFFAOYSA-N 511.585 2.402 50 10 KEGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 2324866746 YOQKVQXWGVPEMO-UHFFFAOYSA-N 504.952 2.225 50 10 KEGE CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1\C(=O)N(c2ccc(C)c(C)c2)N=C1C 101350578 UQBZJNPBNCVCDU-GACBQCINSA-N 542.600 2.075 50 10 KEGE Cc1ccccc1OCC(=O)NCC(=O)NN=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 254623989 MVVHHNWHQVKNLU-UHFFFAOYSA-N 500.511 2.286 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OCCC[C@@]2(CBr)C1 2239154999 DANRFGHZDLBIJK-FFZOFVMBSA-N 503.390 2.217 50 10 KEGE COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NN=Cc4ccccc4O)cc1)N(C)CC3)OCO2 2297474314 YUGPGEYJJKYSNM-QHCPKHFHSA-N 527.541 2.446 50 10 KEGE Cc1cc2c(c(=O)n1CCCN1CCOCC1)[C@@]1(C(=O)N(CC3CC3)c3ccccc31)C(C#N)=C(N)O2 39919043 KPZZXLABHXDJLF-NDEPHWFRSA-N 501.587 2.008 50 10 KEGE O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 13623475 QJZYDUNFAZNWEP-QFIPXVFZSA-N 524.643 2.403 50 10 KEGE COC(=O)Oc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC 1083894777 DTKCBVVANOMSIL-HSZRJFAPSA-N 616.674 2.055 50 10 KEGE O=C(COc1ccc(Br)cc1Br)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 13629331 VBMWURXHIRYQHC-NSHDSACASA-N 515.158 2.380 50 10 KEGE CC(C)(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 725425509 LIKFLNAUPXDEDM-UHFFFAOYSA-N 763.929 2.237 50 10 KEGE C#CCOc1c(I)cc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1OC 252622001 NMFYZGKHRLZASI-UHFFFAOYSA-N 516.299 2.116 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(C)c(C)c1 1080323711 ODGFLAAJRIVFIM-NRFANRHFSA-N 520.998 2.371 50 10 KEGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1)NC[C@@H]1CCCO1 1083858832 BSMKJKYSTDIQBC-IBGZPJMESA-N 503.353 2.212 50 10 KEGE COc1cc(C=NNC(=O)[C@@H](NC(=O)Cc2cccs2)C(C)C)cc(Br)c1OCC(N)=O 8451713 ZNALHQSRHIVSHI-IBGZPJMESA-N 525.425 2.217 50 10 KEGE CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OCc2ccc(C)cc2)cc1 254489373 ZWOSLLASMXQKOF-UHFFFAOYSA-N 531.577 2.106 50 10 KEGE C/C(=N\NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCC2)c1 2059028669 XTRYDXCHIDDORP-LFVJCYFKSA-N 533.657 2.304 50 10 KEGE O=C(NCc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2Br)o1)C(=O)Nc1ccccc1 2970008 FYFHMMUVFIYJRC-DHRITJCHSA-N 512.320 2.386 50 10 KEGE Cc1cccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084262591 IEBUZHBEEMUXSS-DEOSSOPVSA-N 526.640 2.209 50 10 KEGE Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)c1C 101346852 ZQLZUUINBVQGQK-UKTHLTGXSA-N 502.281 2.375 50 10 KEGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)c1OC(=O)c1ccco1 254769414 NCKVSELNBMXOER-OAHLLOKOSA-N 549.548 2.192 50 10 KEGE CCOc1ccc(C=NNC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)cc1O 1084636919 ROLHQOBFHLJYBX-UHFFFAOYSA-N 515.464 2.404 50 10 KEGE O=C(NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] 101492608 XFTIQPGAAMDEBE-UHFFFAOYSA-N 522.478 2.101 50 10 KEGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)ccc1OCc1cccc2ccccc12 254590681 CMBFYKIABVRHSK-UHFFFAOYSA-N 596.652 2.485 50 10 KEGE COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)ccc1OC(=O)N1CCOCC1 254837785 RWTWJZVGWFZJJF-UHFFFAOYSA-N 616.639 2.179 50 10 KEGE Nn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104768121 ZUWCKGDTYOELPF-DNTJNYDQSA-N 521.313 2.480 50 10 KEGE O=C(c1cc(I)cc(I)c1I)N1CC[C@@H](B(O)O)C1 2342472986 FRWOZKMNVSJTDD-ZCFIWIBFSA-N 596.737 2.189 50 10 KEGE CCOc1c(I)cc(I)cc1C=NNC(=O)CN1CCOCC1 1084048908 IDHMNVHQSWZTIS-UHFFFAOYSA-N 543.143 2.077 50 10 KEGE C[C@H](CCl)CS(=O)(=O)Nc1c(I)ncnc1I 2008300653 FNLZXJHTZMSDFD-RXMQYKEDSA-N 501.515 2.302 50 10 KEGE O=C(NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OC[C@@H]2CCCO2)c(Br)c1 13630022 KNOQJXIOKUILGE-WBVHZDCISA-N 506.353 2.410 50 10 KEGE NNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 77273233 PHHFDLQRWIWLNV-DPPGTGKWSA-N 730.811 2.402 50 10 KEGE in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 255970968 FBTUMDXHSRTGRV-DXDRBCEHSA-N 645.665 2.246 50 10 KEGE COc1cc(/C=N/NC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c([N+](=O)[O-])cc1O 104769624 UITZLKSMLPNRRJ-LSHDLFTRSA-N 561.493 2.120 50 10 KEGE CCOc1ccc(-c2c(C(=O)NN=Cc3cc(OC)c(OC)c(OC)c3)nnn2-c2nonc2N)cc1 254294684 QESIVBQVPCGZQV-UHFFFAOYSA-N 508.495 2.088 50 10 KEGE CCOc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 254571849 IFLUAQHDCNADHX-UHFFFAOYSA-N 535.477 2.139 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@H](c3ccccc3)N3CCCC3)C2)C1 1872963196 ZOILBMKOOVIQJW-WXFUMESZSA-N 504.635 2.449 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCO[C@@H]2C[C@@H](CBr)C[C@H]21 2199782298 ZHQDZJVAQUNOSP-ITSWUFQBSA-N 503.390 2.215 50 10 KEGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3ccc([N+](=O)[O-])cc3)c3c(c(OC)c2OC)OCO3)C1 254644263 HPUZTCFKEOZZAC-HNNXBMFYSA-N 528.474 2.355 50 10 KEGE Cc1cc2c(c(=O)n1CCCN1CCOCC1)[C@@]1(C(=O)N(CC(C)C)c3ccccc31)C(C#N)=C(N)O2 39919041 MPVPLRLIEYGKFP-NDEPHWFRSA-N 503.603 2.254 50 10 KEGE CCCN1C(=O)/C(=N\NC(=O)CCC(=O)N/N=C2/C(=O)N(CCC)c3ccc(OC)cc32)c2cc(OC)ccc21 100870164 BLHHUQBGUFKYNO-IEPGDLOPSA-N 548.600 2.338 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1I 12502937 ZDXGXKSGCWCBNS-UHFFFAOYSA-N 500.274 2.157 50 10 KEGE COc1cc(C(=O)NN=C2C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc(OC)c1OC 1083953665 CPKQOACYZQONTG-UHFFFAOYSA-N 528.521 2.489 50 10 KEGE O=S(=O)(Nc1c(I)ncnc1I)N1CCC(Cl)CC1 2231891058 JQWYVODDQZVMHK-UHFFFAOYSA-N 528.541 2.046 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 1860770269 ATIUBNZLEUSPDO-OLZOCXBDSA-N 503.606 2.112 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 13623392 OONNJOASWARXSF-HNNXBMFYSA-N 505.394 2.142 50 10 KEGE Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)n2n1 101475488 ZUZSHCWWLRBQMV-UHFFFAOYSA-N 533.612 2.277 50 10 KEGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCOc2ccccc2)cc1 13630261 SGSJTGOORMBTNA-IBGZPJMESA-N 522.583 2.422 50 10 KEGE COc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC 1772719663 JZWCYTRXIRPLIM-UHFFFAOYSA-N 510.341 2.372 50 10 KEGE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2)C[C@H](C)O1 53947175 HUYSWLVAAJUEON-PMACEKPBSA-N 586.692 2.384 50 10 KEGE O=C(CCCCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 100057696 CCZKUNMONQTTKT-UHFFFAOYSA-N 548.600 2.166 50 10 KEGE CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(=O)nc(NC(=O)c4ccccc4)[nH]c32)[C@@H]1O 206841107 BXIMKBLGWFFOCA-VGKBRBPRSA-N 501.616 2.013 50 10 KEGE Cn1c(O)nc(=O)c2c1nc(SCC(=O)NN=C/C=C/c1ccc([N+](=O)[O-])o1)n2CCc1ccccc1 254483899 QGGAKGSKFMCVHG-TTYGOSNVSA-N 523.531 2.487 50 10 KEGE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)NNC(=O)[C@@H](C)NC(=O)OC(C)(C)C 503984811 VCXCAQNRVZZLPJ-RYIZXTLXSA-N 656.733 2.381 50 10 KEGE biogenic CC(=O)NNC(=O)[C@H](C)Sc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1 1084472171 LDYLFLBDCAWOEV-INIZCTEOSA-N 510.628 2.383 50 10 KEGE NNC(=O)[C@H]1CC[C@@H](COc2c(I)cc(Cl)cc2I)O1 312593943 MFRKXGMDKQRVHR-OIBJUYFYSA-N 522.508 2.466 50 10 KEGE C[C@@H](C(=O)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860770996 FYMMSXODTCDEGY-MNOVXSKESA-N 500.493 2.421 50 10 KEGE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)c2c(Cl)cc(B(O)O)cc2Cl)C1 2282362578 HTFNFCJPGUHVKI-UHFFFAOYSA-N 531.223 2.415 50 10 KEGE COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(C(=O)Cl)ccc1N(CC(=O)OC)CC(=O)OC 2070313506 VUQPCCDUDFNNMG-UHFFFAOYSA-N 609.028 2.137 50 10 KEGE CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 13630278 QSBYFNDITVFYKQ-GFCCVEGCSA-N 509.382 2.125 50 10 KEGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1 100203278 YSFDURNMIDERMD-UHFFFAOYSA-N 537.436 2.206 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCO[C@@H]2C[C@H](CBr)C[C@H]21 2199782302 ZHQDZJVAQUNOSP-RKURPORMSA-N 503.390 2.215 50 10 KEGE CCn1c(=O)c(C(C)=NNC(=O)C(=O)NN=C(C)c2c(O)c3ccccc3n(CC)c2=O)c(O)c2ccccc21 254347499 DVQWNVBDBQDEEQ-UHFFFAOYSA-N 544.568 2.148 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)c(OC)c1 1084171969 JLWHYRUGMLWODK-QFIPXVFZSA-N 511.491 2.324 50 10 KEGE O=C(CCCN1C(=O)c2ccccc2C1=O)NNC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 1860770952 DDKMKHBYGDVRQD-UHFFFAOYSA-N 515.551 2.349 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 1860770270 ATIUBNZLEUSPDO-QWHCGFSZSA-N 503.606 2.112 50 10 KEGE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(S[C@H](C)C(=O)NNC(=O)C2CCC2)[nH]1 253560324 ARHWAQIMGAAWPE-GMJSKMFWSA-N 510.628 2.239 50 10 KEGE CS(=O)(=O)N(CC(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccc(Br)c1 1084066251 IKQBMHREJFHXPU-UHFFFAOYSA-N 540.396 2.110 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297642560 PGHPOWXGDRKIQP-KLTGCNGKSA-N 632.718 2.486 50 10 KEGE COCCCNC(=O)C(C#N)=Cc1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O 2296732187 GDORBOFCLCILPA-UHFFFAOYSA-N 516.602 2.398 50 10 KEGE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1N 1084422620 OILSZQFHQRVRNW-UHFFFAOYSA-N 505.008 2.039 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(I)cc3)C2)C1 1872962429 SVWNGFASWNLVKQ-HZPDHXFCSA-N 533.370 2.421 50 10 KEGE COc1cc(/C=N/NC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)ccc1O 58987471 NBUWNLJQAVARSB-SSDVNMTOSA-N 516.496 2.212 50 10 KEGE COc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@@H](OC2=O)[C@H]1N4C3=O 2069469263 UWWYWUMDYAWTKK-MYRISPBPSA-N 598.611 2.025 50 10 KEGE CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](CC(C)C)C(=O)ON1C(=O)CCC1=O 100480577 VNXDUSJTIMNRBE-LEWJYISDSA-N 557.475 2.156 50 10 KEGE Cc1sc2ncn(CC(=O)NNC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)c(=O)c2c1-c1ccccc1 1860769830 JEZORHZKWONSHZ-CQSZACIVSA-N 515.551 2.266 50 10 KEGE COc1ccc(OC)c(S(=O)(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1 1860770686 RUDYPRHPOLQYCY-UHFFFAOYSA-N 514.585 2.460 50 10 KEGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B(O)O)c(Cl)s2)CC1 2281925461 YEHMVZYJVJIXBP-UHFFFAOYSA-N 517.841 2.011 50 10 KEGE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)NNC(=O)C(F)(F)F 1084643989 SLCIVWIZGFAGEY-UHFFFAOYSA-N 561.138 2.283 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 1860770271 ATIUBNZLEUSPDO-STQMWFEESA-N 503.606 2.112 50 10 KEGE CC(=O)NNC(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084279281 RLEMOESGAOOJDK-ZCFIWIBFSA-N 521.195 2.129 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 1860770414 HIUITLFFEZHFNZ-OLZOCXBDSA-N 506.606 2.171 50 10 KEGE Cc1[nH]c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(C)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O 15015788 NCTXEOHFYIYVSS-WDBPGAOMSA-N 509.435 2.387 50 10 KEGE CCOc1cc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OC)c(OCC)c2)ccc1OC 59465447 KCNGOQINDVFSCN-BKHCZYBLSA-N 510.507 2.412 50 10 KEGE COc1ccc(C(C)=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084331632 WJSKOJORRSMSRY-VWLOTQADSA-N 556.666 2.299 50 10 KEGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCOCC)cc2)cc1 9822129 XRMFQXMODXXOKO-UHFFFAOYSA-N 503.577 2.383 50 10 KEGE Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)NN=Cc1ccc(OCc2cccc(F)c2)cc1 254314010 WUYMPTDYMGWNNQ-UHFFFAOYSA-N 505.514 2.310 50 10 KEGE O=C(NN=Cc1ccccc1I)C(=O)NN=Cc1ccccc1I 254509528 HXBQMZQCCJZFQN-UHFFFAOYSA-N 546.106 2.496 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@H](c3ccccc3)N3CCCC3)C2)C1 1872963195 ZOILBMKOOVIQJW-TZRRMPRUSA-N 504.635 2.449 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCOC)cc1 100203454 WLXSWOGGBAKJRE-UHFFFAOYSA-N 554.419 2.366 50 10 KEGE CCN(CC)c1c(C=NNc2nc(SCC(=O)NNC(=O)C(C)C)n[nH]2)c(C)nn1-c1ccccc1 1084436920 QYHMAKWPRNKMDS-UHFFFAOYSA-N 512.644 2.487 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2cc(OC)ccc2OC)c(OC)c1 1084651426 DZCWCGWRLQPXOA-XMMPIXPASA-N 526.546 2.433 50 10 KEGE C[C@H](Br)CN1CCCN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)CC1 2176853975 OLJLWEZHXYUWTE-INIZCTEOSA-N 500.459 2.430 50 10 KEGE CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1O[C@H](C)C(=O)N(C(C)=O)N(C(C)=O)C(C)=O 888086015 TVTFUIGXQHLCNP-DUERDNBASA-N 655.701 2.040 50 10 KEGE Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1I 13977152 CKDVBPSUFWGCAD-UHFFFAOYSA-N 514.301 2.222 50 10 KEGE Cn1cc(S(=O)(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(CCl)n1 2271988298 RDVILCMUUYOJFR-UHFFFAOYSA-N 508.041 2.294 50 10 KEGE Nn1c(SCC(=O)NN=Cc2cccc(Br)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084059949 KRFXVELCYGADFN-UHFFFAOYSA-N 521.313 2.480 50 10 KEGE O=C(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 301358899 DTYFNYXAEZDUDQ-ACRUOGEOSA-N 553.058 2.232 50 10 KEGE Nn1c(SCC(=O)NN=Cc2cc(Br)ccc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084544356 SODSHOWGKLHPNG-UHFFFAOYSA-N 537.312 2.186 50 10 KEGE COc1ccc(CCNC(=O)C(=O)NN=Cc2ccc(OCC(=O)NCc3ccccc3)cc2)cc1OC 1084240337 DMOLSRMTMOISCZ-UHFFFAOYSA-N 518.570 2.208 50 10 KEGE O=C(CCCN1C(=O)c2ccccc2C1=O)NNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 1860771088 JALXVILLTUYIGV-UHFFFAOYSA-N 515.551 2.349 50 10 KEGE NNC(=O)CCOc1c(I)cc(I)cc1I 110494512 ILOVXFZGLAAWHH-UHFFFAOYSA-N 557.895 2.259 50 10 KEGE COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 10455704 VXBMJQWFWSXNAG-UHFFFAOYSA-N 513.313 2.036 50 10 KEGE COCCCNC(=O)/C(C#N)=C\c1c(N2CCN(Cc3ccccc3)CC2)nc2c(C)cccn2c1=O 34744667 VGXRNGYTOKOHMV-NKFKGCMQSA-N 500.603 2.385 50 10 KEGE COc1cccc(C=NNC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1O 1084045082 MLYONEIZNMUROM-UHFFFAOYSA-N 516.496 2.212 50 10 KEGE CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1O[C@@H](C)C(=O)N(C(C)=O)N(C(C)=O)C(C)=O 888086016 TVTFUIGXQHLCNP-XABADRAFSA-N 655.701 2.040 50 10 KEGE O=S(=O)(CCBr)CCNS(=O)(=O)c1cc(Br)ccc1Br 2360913215 DUTLVDHBSGKGMN-UHFFFAOYSA-N 514.055 2.300 50 10 KEGE CC(C)(NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866642911 AZEKXYMEHDWRMD-LJQANCHMSA-N 521.642 2.368 50 10 KEGE COCCN(/C=C(/C#N)C(=O)Nc1ccc(I)cc1C)[C@@H]1CCS(=O)(=O)C1 217254109 NLUFAIVOOFCCHU-SYCZXOQXSA-N 503.362 2.081 50 10 KEGE COc1cc(C=NNC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)cc(OC)c1OC 1083889670 SZPGHWOFEAFNAE-UHFFFAOYSA-N 545.490 2.325 50 10 KEGE O=C(CNC(=O)c1ccccc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2F)cc1 1858956809 SJXLOPPBDFJRNX-UHFFFAOYSA-N 530.490 2.257 50 10 KEGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)C[C@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867251997 VUJZLJGWZLKCKW-SJORKVTESA-N 516.381 2.173 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(=O)NC3CCCCC3)cc2)cc1 1084253190 DFBHYCCAINTTMK-UHFFFAOYSA-N 543.646 2.244 50 10 KEGE CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1 13979159 ZNMZZMFHBRIFLQ-UHFFFAOYSA-N 511.354 2.399 50 10 KEGE CCOc1ccc(-c2c(C(=O)NN=Cc3cc(OC)c(OC)cc3OC)nnn2-c2nonc2N)cc1 254824314 MDTSSTBSUPWDJR-UHFFFAOYSA-N 508.495 2.088 50 10 KEGE COC(=O)Oc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC 1083894778 DTKCBVVANOMSIL-QHCPKHFHSA-N 616.674 2.055 50 10 KEGE Nn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104767407 KRFXVELCYGADFN-DNTJNYDQSA-N 521.313 2.480 50 10 KEGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCC(F)(F)C(F)(F)CI 2299792321 YJIQBDCYQGAKEH-UHFFFAOYSA-N 522.258 2.298 50 10 KEGE CCN(CC)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)c(O)c1 254735777 WIJRHROCGVGCCS-UHFFFAOYSA-N 506.483 2.123 50 10 KEGE O=C(NN=Cc1cc2c(cc1Cl)OCO2)c1nonc1C(=O)NN=Cc1cc2c(cc1Cl)OCO2 1084604218 YYGCBIITSOTYKX-UHFFFAOYSA-N 519.257 2.362 50 10 KEGE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1Br)c1ccc(Br)cc1I 2142276346 CHJAWQFCMGNESX-WPRPVWTQSA-N 522.984 2.344 50 10 KEGE O=C(CN1CCOCC1)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(I)c1 103864686 ZJEJQLJIILZKJV-FOKLQQMPSA-N 523.327 2.381 50 10 KEGE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)cc2C1=O 1873777708 PVMNGNWGLVJFRK-FXAWDEMLSA-N 507.547 2.172 50 10 KEGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc2ccccc2c1 108573845 KHUXKMXLHRRKPA-FJWZAKCXSA-N 526.549 2.393 50 10 KEGE CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@H]4C[C@@H](CCC)CN4C)[C@H](C)Cl)O[C@@H]3SC)[C@@H](O)[C@H]2O)N(C)C1 616591472 ZOPUSANFYTVJJT-JZUGQIMOSA-N 991.925 2.059 50 10 KEGE C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc([N+](=O)[O-])cc1 102436011 JYKVEVNQTMTMHM-PXLXIMEGSA-N 524.397 2.204 50 10 KEGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1scc(B(O)O)c1Cl 2266988014 JHQAUOFKAIUIAX-UHFFFAOYSA-N 505.830 2.009 50 10 KEGE OB(O)c1ccc(Oc2c(I)cc(Cl)cc2I)nc1 2231645091 GDCKZNFKPMCXPM-UHFFFAOYSA-N 501.254 2.416 50 10 KEGE CC(=O)Nc1ccc([C@@H](O)C(=NNC(=O)c2ccncc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 254698636 RRRDLEXNQYLSNU-JOCHJYFZSA-N 501.459 2.465 50 10 KEGE C[C@@H]1CCc2c(sc3ncn(CC(=O)NNS(=O)(=O)c4ccc(Br)cc4)c(=O)c23)C1 1860770518 LQZKLQGQQOVNDF-LLVKDONJSA-N 511.423 2.355 50 10 KEGE O=C(COc1ccc(C=NNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)cc1)NC[C@H]1CCCO1 1084206273 FUANIQYISSMJGE-HSZRJFAPSA-N 554.625 2.295 50 10 KEGE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)NNC(=O)C(F)(F)F 1084517144 OUDRJUKYEMJAQI-UHFFFAOYSA-N 561.138 2.283 50 10 KEGE CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNNC(=O)C(=O)NNC=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C 2297511638 UQBZJNPBNCVCDU-UHFFFAOYSA-N 542.600 2.075 50 10 KEGE COc1cc(C=NNC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)ccc1O 1084110723 VABGLNAFDSVONC-UHFFFAOYSA-N 501.437 2.014 50 10 KEGE COC(=O)c1ccc(/C=C(/C#N)C(=O)N2CCN(C(=O)/C(C#N)=C\c3ccc(C(=O)OC)cc3)CC2)cc1 102861786 MXKQXHPVACPRDT-MPKYGIEOSA-N 512.522 2.445 50 10 KEGE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCCSS(C)(=O)=O 72130504 SRRMVZILVHTMLK-LNEBKTTKSA-N 722.997 2.378 50 10 KEGE in-vitro Cc1ccc(NC(=O)CN2C(=O)C(=NNC(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 254482117 HEEZARVOOVFNKH-UHFFFAOYSA-N 500.471 2.348 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(C)cc1 1080323735 UPIPYMRVRBOOHO-FQEVSTJZSA-N 506.971 2.063 50 10 KEGE CC(NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)=C1C(=O)NC(=O)SC1=O 2328662192 KRCZKGPTGNOYSW-UHFFFAOYSA-N 556.398 2.038 50 10 KEGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccccc3[N+](=O)[O-])c2[N+](=O)[O-])cc(C(=O)OC)c1 40594078 GQWDMRDTJPTDRT-UHFFFAOYSA-N 511.407 2.367 50 10 KEGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2)cc1Cn1nnc2ccccc21 254759615 WAJOVWNANDXQSZ-UHFFFAOYSA-N 564.570 2.410 50 10 KEGE O=C(COc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)NCc1ccco1 1084201898 PKIOOUKCIJDSCW-LJAQVGFWSA-N 665.750 2.189 50 10 KEGE COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C2C(=O)N(CC(=O)O)c3ccccc32)cc1OC 2296649484 ASYREYSIILSOEO-UHFFFAOYSA-N 528.521 2.426 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br 100201847 MOZWGTAFFBJFJP-UHFFFAOYSA-N 542.408 2.449 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253530977 PGHPOWXGDRKIQP-XXJIMKPASA-N 632.718 2.486 50 10 KEGE biogenic O=C(N[C@H]1CS(=O)(=O)C[C@H]1Br)c1ccc(Br)cc1I 2142276344 CHJAWQFCMGNESX-SCZZXKLOSA-N 522.984 2.344 50 10 KEGE NNC(=O)c1cccc(Cn2cnc(I)c2I)c1Cl 381462223 ASMJPKGCOVJRKQ-UHFFFAOYSA-N 502.481 2.398 50 10 KEGE NNC(=O)[C@H]1CC[C@H](COc2c(I)cc(I)cc2I)O1 154937119 VKWRNSOFQIBPKZ-GMSGAONNSA-N 613.959 2.417 50 10 KEGE O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccccc1OC(=O)/C=C1/SC(=O)NC1=O 254429595 ZDEOMKZZESSWRD-ZCRZUERRSA-N 508.541 2.326 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)C2(CCOCC2)C1 2174366400 WHWJFBGLUAINLD-APWZRJJASA-N 503.390 2.217 50 10 KEGE Cc1cc(/C=C(/C#N)C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccc(Br)cc1 103123397 JIOOGVBJQMKDPN-YBEGLDIGSA-N 540.374 2.169 50 10 KEGE COCCNC(=O)C(=O)NN=Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1 1084045034 UXOVZGIOTHFBQO-UHFFFAOYSA-N 512.588 2.192 50 10 KEGE Cc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1I 100313836 HRQIZBVRCGOPKU-INIZCTEOSA-N 536.395 2.284 50 10 KEGE Cc1cccc(NC(=O)CN2C(=O)C(=NNC(=O)C(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc32)c1 254506812 GWEHDQRTIPCSFI-UHFFFAOYSA-N 500.471 2.348 50 10 KEGE COc1ccc(CCC(=O)NN=C2C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)c(O)c1 1084185508 IDDSHKOSNVBNBT-UHFFFAOYSA-N 512.522 2.497 50 10 KEGE CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1\C(=O)N(c2cccc(Cl)c2)N=C1C 101141470 HAMFXPZWDXJQQA-YZLQMOBTSA-N 555.382 2.148 50 10 KEGE C[C@@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c(=O)c23)C1 1865851443 BSIKQTNPHIGDRK-CABCVRRESA-N 503.625 2.377 50 10 KEGE O=C(NN=C1CCC(=NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 105636867 IRJHDIDKDHTQCE-UHFFFAOYSA-N 560.392 2.176 50 10 KEGE Cc1cccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084262592 IEBUZHBEEMUXSS-XMMPIXPASA-N 526.640 2.209 50 10 KEGE O=C(CCN1C(=O)C=CC1=O)NCCN(C(=O)SSC(=O)N(CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc1)c1ccccc1 504509710 WASCPJRTBVFFMJ-UHFFFAOYSA-N 692.776 2.484 50 10 KEGE in-vitro COc1ccc(OC)c(N(CC(=O)NN=Cc2ccc(OCC(=O)NC3CCCCC3)cc2)S(C)(=O)=O)c1 1084389388 NCODFWYIJLCSQA-UHFFFAOYSA-N 546.646 2.448 50 10 KEGE C[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866899694 GJAYFKVHXYFYSZ-AVRDEDQJSA-N 527.672 2.326 50 10 KEGE COc1ccc(C(C)=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084331629 WJSKOJORRSMSRY-RUZDIDTESA-N 556.666 2.299 50 10 KEGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c(=O)c23)C1 1860770995 FYMMSXODTCDEGY-GHMZBOCLSA-N 500.493 2.421 50 10 KEGE CN(C)c1ccc(/C=C(/C#N)C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 33857573 VPYIILMFFRFXET-CYVLTUHYSA-N 517.007 2.389 50 10 KEGE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCSS(C)(=O)=O 72130506 SRRMVZILVHTMLK-HZLPDVBGSA-N 722.997 2.378 50 10 KEGE in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920643 PGHPOWXGDRKIQP-UTOJGZCMSA-N 632.718 2.486 50 10 KEGE O=C(NN/C=C1\C=C(Br)C=C(I)C1=O)C(=O)NN/C=C1\C=C(Br)C=C(I)C1=O 161347617 ZBWJRABEKNIDHW-KQQUZDAGSA-N 735.896 2.357 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCCN(CCCBr)CC1 2366454484 QSMMBSNDZARCOE-HXUWFJFHSA-N 504.422 2.133 50 10 KEGE O=C(NNC(=O)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O)c1cccc(C(=O)NNC(=O)c2ccc3c(c2)C(=O)N(c2nccs2)C3=O)c1 164226286 PLILRGNUTHOOOE-UHFFFAOYSA-N 706.678 2.350 50 10 KEGE CC(C)C[C@@H](C(=O)N1CCC[C@@H](C(=O)NNc2ccccn2)C1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873777587 LNHBZTPZPKKVRW-XLIONFOSSA-N 507.547 2.172 50 10 KEGE COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1 13979266 GEAGUZUGAPULNJ-UHFFFAOYSA-N 515.329 2.023 50 10 KEGE Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O 32929265 VMORNZPOIYOHQW-YXSASFKJSA-N 501.257 2.195 50 10 KEGE COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC 33959170 JZWCYTRXIRPLIM-YSURURNPSA-N 510.341 2.372 50 10 KEGE COCc1cc(C)nc(OCC(=O)NN/C=C2\C=C(Br)C=C(I)C2=O)c1C#N 136012362 IWLFNTMYLNHODE-YRNVUSSQSA-N 559.158 2.472 50 10 KEGE N#C[C@H](O)[C@H](N)c1cc(I)cc(I)c1I 1952877814 YKETXGYTHJOTAW-IONNQARKSA-N 539.880 2.385 50 10 KEGE O=C(CN1CCN(CC(=O)NN=Cc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1)NN=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 254555825 LTWHQFPLYNAFTH-UHFFFAOYSA-N 808.808 2.256 50 10 KEGE CCN1C(=O)C(=NNC(=O)CCCCC(=O)NN=C2C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720999 YYBCUCFHCLKOIQ-UHFFFAOYSA-N 548.600 2.338 50 10 KEGE CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr 1857797481 PQFAGHRBDUBULD-UHFFFAOYSA-N 737.719 2.312 50 10 KEGE O=C(COc1ccccc1)NNc1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-] 40658653 XRKGMZFAXBVTID-UHFFFAOYSA-N 502.831 2.225 50 10 KEGE COc1ccc(OCC(=O)N/N=C2/C(=O)N(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3ccccc32)cc1 504165099 VUHAMEDUPZMWPO-BSRSYTBVSA-N 527.581 2.180 50 10 KEGE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1Br)c1ccc(I)c(Br)c1 2121329167 IDLLYYFGICDWOO-WPRPVWTQSA-N 522.984 2.344 50 10 KEGE CCN(C(=O)COC(=O)C(C#N)=Cc1cc(C)n(CCOC)c1C)c1c(O)nc(=O)n(Cc2ccccc2)c1N 2297489767 LTSLRZLKQVSKRI-UHFFFAOYSA-N 548.600 2.147 50 10 KEGE NNC(=O)[C@@H]1CC[C@@H](COc2c(I)cc(I)cc2I)O1 154937235 VKWRNSOFQIBPKZ-XVKPBYJWSA-N 613.959 2.417 50 10 KEGE COc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)ccc1OC(=O)c1ccccc1 254346285 DYXBBWHEGVCIHN-UHFFFAOYSA-N 530.537 2.476 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC 1860770603 PHQAHHHJWSUUSS-UHFFFAOYSA-N 500.558 2.152 50 10 KEGE Cc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1I 100313831 HRQIZBVRCGOPKU-MRXNPFEDSA-N 536.395 2.284 50 10 KEGE C/C1=C\[C@@H](O)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@]2(CC1)[S@@](=O)SC(=O)[C@@]2(C)O 585671868 ZHTRILQJTPJGNK-PAJAZBKSSA-N 510.659 2.377 50 10 KEGE O=C(NNC(=O)[C@H](COCc1ccccc1)NC(=O)C(=O)O)OCC1c2ccccc2-c2ccccc21 211991842 ZMIAXFXRWIRYLJ-QHCPKHFHSA-N 503.511 2.343 50 10 KEGE Cc1c(Br)ccc(N2C(=O)NC(=O)C(=CNNC(=O)c3ccccc3[N+](=O)[O-])C2=O)c1C 2297512641 ZQLZUUINBVQGQK-UHFFFAOYSA-N 502.281 2.375 50 10 KEGE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)c2ccccc2)[nH]1 253573389 RJIXTJBSPHMYKF-AFUMVMLFSA-N 518.607 2.364 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1I 12502933 HPRSMNCJNCGPFE-UHFFFAOYSA-N 500.274 2.157 50 10 KEGE Cc1ccc(NC(=O)C(=O)NCc2ccc(C=NNC(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1C 254394445 VHCRNLSDBUEURV-UHFFFAOYSA-N 506.475 2.148 50 10 KEGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNS(=O)(=O)c4ccc5nc(O)oc5c4)c(=O)c23)C1 1860770404 HDKXDOQFKAKRTN-WDEREUQCSA-N 503.562 2.000 50 10 KEGE COc1cc(C=NNC(=O)[C@H](NC(=O)Cc2cccs2)C(C)C)cc(Br)c1OCC(N)=O 8451715 ZNALHQSRHIVSHI-LJQANCHMSA-N 525.425 2.217 50 10 KEGE N=C1O[C@H](c2ccncc2)[C@@H](NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1 254617095 ITCBWYHRIUEALF-AZUAARDMSA-N 518.446 2.036 50 10 KEGE C/C(=N/NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 2059028224 CMASNQRFEQSCPP-UQQQWYQISA-N 562.699 2.034 50 10 KEGE COCCNS(=O)(=O)c1ccc(/C(C)=N\NC(=O)c2ccncc2NS(=O)(=O)c2cccs2)cc1 2059028409 IHEFDDJWLYZIGM-IWIPYMOSSA-N 537.645 2.023 50 10 KEGE COc1ccc(C(=O)NNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1 40658884 PDUNGPTUQIMCIU-UHFFFAOYSA-N 507.507 2.201 50 10 KEGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)[nH]2)cc([N+](=O)[O-])c1O 104461477 XQIZBNGLWOAQOP-ODCIPOBUSA-N 520.915 2.080 50 10 KEGE N=C1O[C@@H](c2ccncc2)[C@@H](NNC(=O)c2cccc([N+](=O)[O-])c2)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1 105870970 ITCBWYHRIUEALF-OOHOZLDSSA-N 518.446 2.036 50 10 KEGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 1084339394 OBWITDDPCAKHQK-UHFFFAOYSA-N 526.527 2.492 50 10 KEGE CN/C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)=C1/C(=O)N(C)C(=O)C(C(=O)OC)=C1C(=O)O 1615949790 OHTKFBPDYQVADH-BZZOAKBMSA-N 543.516 2.148 50 10 KEGE CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)cc2C1=O 1873777710 PVMNGNWGLVJFRK-XLIONFOSSA-N 507.547 2.172 50 10 KEGE N#C[C@H](O)[C@@H](N)c1cc(I)cc(I)c1I 1952877813 YKETXGYTHJOTAW-CBAPKCEASA-N 539.880 2.385 50 10 KEGE COc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)cc(OC)c1OC 105622366 SZPGHWOFEAFNAE-LSHDLFTRSA-N 545.490 2.325 50 10 KEGE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NNC(=O)C(C)C)[nH]2)c(C)nn1-c1ccccc1 253573049 QYHMAKWPRNKMDS-ZMOGYAJESA-N 512.644 2.487 50 10 KEGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 1866835085 YJXIQGIQOPVUNR-QAPCUYQASA-N 531.641 2.274 50 10 KEGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCCOCC)cc1 9826311 KRCSAHOWPDTUBN-UHFFFAOYSA-N 503.577 2.383 50 10 KEGE Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c1 12502284 YUWVTZHHYQYRDP-UHFFFAOYSA-N 512.298 2.288 50 10 KEGE O=C(NN=Cc1cc2c(cc1Br)OCO2)C(=O)NN=Cc1cc2c(cc1Br)OCO2 254749405 DDACEHAYYYTCGW-UHFFFAOYSA-N 540.124 2.269 50 10 KEGE COc1ccc(NC(=O)C(=O)NN=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(OC)c1 254863381 NSOLINYWDYMPAC-UHFFFAOYSA-N 521.530 2.257 50 10 KEGE O=C(NN=Cc1cccc(C=NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 1083907663 SCBYZPGXPWPMLY-UHFFFAOYSA-N 582.398 2.258 50 10 KEGE O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NNC(=O)c1ccccc1I 1865851549 DPUUCYBCUFOBHP-UHFFFAOYSA-N 508.341 2.403 50 10 KEGE C#CCOc1c(I)cc(C=NNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OC 8439211 WKAHRKTTZVYYRN-UHFFFAOYSA-N 571.335 2.444 50 10 KEGE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)NCCSS(C)(=O)=O 72130507 SRRMVZILVHTMLK-TUGCOKMYSA-N 722.997 2.378 50 10 KEGE in-vitro CCOC(=O)COc1c(Br)cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OCC 2296738364 KKYDXOAVBKUIBS-UHFFFAOYSA-N 504.341 2.497 50 10 KEGE CCOc1ccc(/C=N/NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 20615941 ZHBCDEBRWMTUNI-UEDRTXBESA-N 519.562 2.272 50 10 KEGE biogenic NNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 100932252 FHIICIBVOZVJIN-AWEZNQCLSA-N 581.148 2.429 50 10 KEGE CC(C)(C)OC(=O)NCCN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cc(B(O)O)cc1Cl 2255890173 MGAPLRMRLZUYDE-UHFFFAOYSA-N 503.213 2.389 50 10 KEGE COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(\C)NNC(=O)c1cc(OC)c(OC)c(OC)c1 205944486 WQTMPWMVJLUQDU-FYJGNVAPSA-N 500.483 2.326 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2OC)cc1I 12502975 HSCVRYVLSGFGMR-UHFFFAOYSA-N 515.329 2.023 50 10 KEGE CCOC(=O)C1=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OCC)c1 1565518000 XXADVACAPIZYOK-QHCPKHFHSA-N 549.605 2.109 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@H](Br)CBr 1961825884 ZRNSDUNPDZWUFQ-BMIGLBTASA-N 500.184 2.089 50 10 KEGE O=C(NOCCCNS(=O)(=O)c1ccc(B(O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 2267380557 GXMSJBAGASCGMV-UHFFFAOYSA-N 530.795 2.159 50 10 KEGE COCCCNC(=O)/C(C#N)=C\c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O 102863752 GDORBOFCLCILPA-UZYVYHOESA-N 516.602 2.398 50 10 KEGE CCOC(=O)C1=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(N(C)C)cc1 254416401 FWLHJLWOWSYQOS-HSZRJFAPSA-N 515.639 2.033 50 10 KEGE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)cc2C1=O 1873777711 PVMNGNWGLVJFRK-YLJYHZDGSA-N 507.547 2.172 50 10 KEGE COc1ccc(OCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)COc2ccc(OC)cc2)cc1 100085759 VXINJEQKNWPOPM-UHFFFAOYSA-N 544.605 2.187 50 10 KEGE C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccc([N+](=O)[O-])c1 103773304 QVZDKAURKAVBHD-PXLXIMEGSA-N 524.397 2.204 50 10 KEGE C[C@@H](CCl)CS(=O)(=O)Nc1c(I)ncnc1I 2008300654 FNLZXJHTZMSDFD-YFKPBYRVSA-N 501.515 2.302 50 10 KEGE O=C(CCCCCCCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)NNC(=O)c1cccc([N+](=O)[O-])c1 100035392 QKUFDYMCGLONBO-UHFFFAOYSA-N 514.495 2.456 50 10 KEGE CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)nc(NC(=O)c4ccccc4)[nH]c32)[C@H](O)[C@@H]1O 206841176 FNOXJKMBKFVNFH-VGKBRBPRSA-N 501.616 2.013 50 10 KEGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1OC(=O)c1ccccc1 263627290 AFVWCNJSTOMGRO-UHFFFAOYSA-N 545.560 2.210 50 10 KEGE Cc1ccc(-c2csc3ncn(CC(=O)NNC(=O)c4ccc(CS(C)(=O)=O)cc4)c(=O)c23)cc1 1860770444 IDQVMOPCMHGVIX-UHFFFAOYSA-N 510.597 2.439 50 10 KEGE NC(=O)C1CCN(c2ccc(NC(=O)[C@H](Cl)c3ccccc3)cc2S(=O)(=O)N2CCOCC2)CC1 34919818 IIXRYWFGFDWWDC-JOCHJYFZSA-N 521.039 2.328 50 10 KEGE O=C(N[C@H]1CS(=O)(=O)C[C@H]1Br)c1ccc(I)c(Br)c1 2121329165 IDLLYYFGICDWOO-SCZZXKLOSA-N 522.984 2.344 50 10 KEGE COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)CCCCCCl)CC1 22627091 OZDFMQVEEKXZOG-UHFFFAOYSA-N 531.119 2.144 50 10 KEGE COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C 2946158 WZMUOZYOHIEYIM-WYMPLXKRSA-N 514.564 2.202 50 10 KEGE O=C(CBr)OC[C@H](OC(=O)CBr)[C@@H](OC(=O)CBr)[C@H](OC(=O)CBr)[C@@H](COC(=O)CBr)OC(=O)CBr 159746321 KXLVTWBHOAXHQM-AYBUMKCRSA-N 907.770 2.089 50 10 KEGE C=CCOc1cccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084369794 IRYBLVIVPGVBAH-SANMLTNESA-N 568.677 2.466 50 10 KEGE COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2/C(O)=N/c1ccc(C)cc1C 3769958 QPQRRORTPSPEGZ-JUTHHCEFSA-N 546.605 2.385 50 10 KEGE Nn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104768474 SODSHOWGKLHPNG-IFRROFPPSA-N 537.312 2.186 50 10 KEGE O=C(c1cc(I)cc(I)c1I)N1CC[C@H](B(O)O)C1 2342472985 FRWOZKMNVSJTDD-LURJTMIESA-N 596.737 2.189 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 1860770416 HIUITLFFEZHFNZ-STQMWFEESA-N 506.606 2.171 50 10 KEGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OCc1ccccc1C 254735904 CWLOSXOKUWCKOW-UHFFFAOYSA-N 561.603 2.115 50 10 KEGE COc1ccccc1OCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)COc1ccccc1OC 100055362 CYXPBSZDSFWDAW-UHFFFAOYSA-N 544.605 2.187 50 10 KEGE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 253565333 HPPKHGPPJIMGCZ-SSDVNMTOSA-N 522.507 2.316 50 10 KEGE CC(=O)NNC(=O)[C@H](C)Sc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1 253573453 RLEMOESGAOOJDK-OFDFVDBPSA-N 521.195 2.129 50 10 KEGE Cc1cc(/C=C(/C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)n1CC(C)C 102955785 HONGQNWPMKLXAA-UUYOSTAYSA-N 532.601 2.355 50 10 KEGE O=C(CN(c1cccnc1)S(=O)(=O)c1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 1084033289 AERKOGMDNTWYNZ-UHFFFAOYSA-N 524.559 2.172 50 10 KEGE COc1ccc(OC)c(S(=O)(=O)NNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c1 1860770677 RHUPRIYCSZAAGJ-UHFFFAOYSA-N 500.558 2.152 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)cc1I 100078782 ZVWAOTYZTFLJQH-UHFFFAOYSA-N 540.383 2.032 50 10 KEGE CN(N)C(=O)c1cc(I)cc(I)c1I 606301909 OTYQZWOQFMBBJH-UHFFFAOYSA-N 527.869 2.446 50 10 KEGE NNC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 100932256 FHIICIBVOZVJIN-CQSZACIVSA-N 581.148 2.429 50 10 KEGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2249452605 QZMVHWZFQCGBIS-INIZCTEOSA-N 537.682 2.192 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCOCC2)[C@@H]1CBr 2381137248 GFIVSCLAFCPLKU-QFBILLFUSA-N 503.390 2.217 50 10 KEGE Cc1cc2c(c(=O)n1CCCN1CCOCC1)[C@]1(C(=O)N(CC(C)C)c3ccccc31)C(C#N)=C(N)O2 39919040 MPVPLRLIEYGKFP-MUUNZHRXSA-N 503.603 2.254 50 10 KEGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c3c(c2OC)OCO3)C1 254507605 AHTICCSELNINPN-OAHLLOKOSA-N 528.474 2.355 50 10 KEGE O=C(CSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1)NNC(=O)c1ccc(F)cc1 1084075076 XKJFEOHJNAHUSR-UHFFFAOYSA-N 508.333 2.411 50 10 KEGE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)NNC(=O)C(F)(F)F 104440471 SLCIVWIZGFAGEY-QBROUFQSSA-N 561.138 2.283 50 10 KEGE COc1ccc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)cc1COc1ccc([N+](=O)[O-])c(C)c1 254898214 PXVKHNSNVZMRDT-UHFFFAOYSA-N 507.467 2.109 50 10 KEGE O=C(COc1ccccc1)NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-] 40658359 IZMLXEISSQLYOM-UHFFFAOYSA-N 502.285 2.426 50 10 KEGE CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)C(=O)NCCSS(C)(=O)=O)cccc12 77286355 VGMGNIVELCIONM-LPOSOKHSSA-N 743.012 2.374 50 10 KEGE in-vitro COc1ccc2c(c1)/C(=N\NC(=O)CC(=O)N/N=C1/C(=O)N(CC(C)C)c3ccc(OC)cc31)C(=O)N2CC(C)C 100870240 YAHUFLSQVPUHPV-RPZUVYPISA-N 562.627 2.440 50 10 KEGE Nn1c(SCCCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084156892 VWWXLKMLTFTDAI-UHFFFAOYSA-N 515.468 2.406 50 10 KEGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCOCCCI 1997683981 QMHGIGSKQNNFGA-UHFFFAOYSA-N 508.378 2.070 50 10 KEGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1cccc([N+](=O)[O-])c1 254698098 MQOOFFZBTSZUPK-UHFFFAOYSA-N 502.495 2.248 50 10 KEGE CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@H]4C[C@@H](CCC)CN4C)[C@H](C)Cl)O[C@@H]3SC)[C@@H](O)[C@H]2O)N(C)C1 616591469 ZOPUSANFYTVJJT-GGYJRIQOSA-N 991.925 2.059 50 10 KEGE C/C1=C\[C@@H](O)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@]2(CC1)[S@](=O)SC(=O)[C@@]2(C)O 585671869 ZHTRILQJTPJGNK-SIEDWOIXSA-N 510.659 2.377 50 10 KEGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c3c(c2OC)OCO3)C1 254430529 WRTQFJIHQSWJQP-HNNXBMFYSA-N 528.474 2.355 50 10 KEGE O=C(CC[C@H](C(=O)NNS(=O)(=O)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)NNS(=O)(=O)c1ccccc1 33353181 GEESDBJTBYDUSA-HHHXNRCGSA-N 640.680 2.169 50 10 KEGE C[C@@H](C(=O)NNC(=O)c1ccc(CS(C)(=O)=O)cc1)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860771477 XXYKGIYERURIDT-KGLIPLIRSA-N 502.618 2.150 50 10 KEGE COc1ccc(CNC(=O)C(=O)NN=Cc2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 2297709407 ODERCNFQVLKOCT-UHFFFAOYSA-N 549.403 2.296 50 10 KEGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3cccc([N+](=O)[O-])c3)c3c(c(OC)c2OC)OCO3)C1 263626776 YQPLJSBZYROZST-HNNXBMFYSA-N 528.474 2.355 50 10 KEGE O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1 1084312168 KHKSFBGQLGZVIZ-UHFFFAOYSA-N 581.607 2.178 50 10 KEGE O=C1CC[C@@H](N2C(=O)c3cccc(NC(=O)COCCOCCCCCCI)c3C2=O)C(=O)N1 2080392222 NYFZCMZZMDMBEB-QGZVFWFLSA-N 585.395 2.055 50 10 KEGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)O)c1 216955759 ZWKHJGFNEBIZRU-YPKPFQOOSA-N 526.980 2.066 50 10 KEGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)[C@H](Br)C1 1897060022 CHKGNFWSDZTVJK-ZIAGYGMSSA-N 508.232 2.481 50 10 KEGE O=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 254488914 RWMFPVCZOLSLPF-UHFFFAOYSA-N 500.511 2.467 50 10 KEGE CC(C)[C@H](NC(=O)[C@@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1615526402 MMLKKFVAPLGPNQ-ZKKGZRQESA-N 810.818 2.141 50 10 KEGE OB(O)c1cccnc1Oc1c(I)cc(Cl)cc1I 2231618009 FKQCNMALCBWGES-UHFFFAOYSA-N 501.254 2.416 50 10 KEGE CC(C)(C)OC(=O)NC1(C(=O)NCc2sc(Cl)cc2B(O)O)CCN(Cc2ccccc2)CC1 2369892254 NIDUFUMGHGJAAP-UHFFFAOYSA-N 507.849 2.257 50 10 KEGE CS(=O)(=O)SCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)O)c1 94313236 DHYGLLUUGIYOPV-UHFFFAOYSA-O 744.959 2.340 50 10 KEGE in-vitro CC1(C)[C@H](COC(=O)CCSSCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)CC=[N+]1O 575416081 RTFURHHVEZDJBB-PFRQMTDMSA-O 533.762 2.414 50 10 KEGE Cc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1Cl 1084443828 UJEOKAVNLUBMAQ-UHFFFAOYSA-N 509.972 2.310 50 10 KEGE CCOC(=O)[C@@H]1C2=C[C@H](OC(C)=O)[C@@H](Br)C=C2N(C)[C@H]1CN1CCN(c2ncc(Br)cn2)CC1 1565503678 LSAGHYRRCJAONO-ZIBCJSCZSA-N 599.324 2.374 50 10 KEGE Cc1cc(I)ccc1NC(=O)C(C#N)=CNCCc1ccc(S(N)(=O)=O)cc1 2325408258 RLBCUIHJXRUYAE-UHFFFAOYSA-N 510.357 2.425 50 10 KEGE CC(C)(C)OC(=O)NC[C@]1(Oc2ncc(Br)cc2B(O)O)CCN(Cc2ccccc2)C1 2223651359 WNAONQGUFLJEHV-JOCHJYFZSA-N 506.206 2.072 50 10 KEGE Cc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 8682356 YVCREXSZNAUUPX-FXVMGJAWSA-N 526.640 2.209 50 10 KEGE O=C(CNC(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1859005590 INPYPIZODRXQTR-UHFFFAOYSA-N 526.527 2.161 50 10 KEGE CN(C)c1ccc(C=C(C#N)C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 2297487122 VPYIILMFFRFXET-UHFFFAOYSA-N 517.007 2.389 50 10 KEGE COCc1cc(C)nc(OCC(=O)NN=Cc2cc(I)c(O)c(OC)c2)c1C#N 1084049239 YLLFNCFQQPXEBJ-UHFFFAOYSA-N 510.288 2.256 50 10 KEGE COc1ccc2c(c1)C(=NNC(=O)CC(=O)NN=C1C(=O)N(CC(C)C)c3ccc(OC)cc31)C(=O)N2CC(C)C 1772720961 YAHUFLSQVPUHPV-UHFFFAOYSA-N 562.627 2.440 50 10 KEGE C[C@@H](C(=O)NNS(=O)(=O)c1ccc2nc(O)oc2c1)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860770402 HDKXDOQFKAKRTN-MNOVXSKESA-N 503.562 2.000 50 10 KEGE CN(C)C(=O)C(C#N)=Cc1cc(I)c(OCC(=O)O)c(I)c1 2313566885 CPMPEIMRVFHSSQ-UHFFFAOYSA-N 526.068 2.354 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(C)=O)cc2)cc1I 12502952 IDGJKOGPMJWTJS-UHFFFAOYSA-N 512.329 2.208 50 10 KEGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)ON2C(=O)CCC2=O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504530950 LJOLTXORUZLCQZ-UMEFLBNOSA-N 566.604 2.021 50 10 KEGE biogenic Cc1ccc(S(=O)(=O)CCCC(=O)NNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1 1865851730 HOJIFNVTIGOQHV-UHFFFAOYSA-N 502.618 2.047 50 10 KEGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)CCOCCCl)CC1 2220635994 GXQLVIWOMJVFNP-UHFFFAOYSA-N 500.058 2.361 50 10 KEGE Cc1cc(OCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)nc(SCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)n1 1084568212 IDTQUQPIJHBMGV-UHFFFAOYSA-N 552.529 2.373 50 10 KEGE C=CCOc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084636504 RKJRWVZCZJEMAR-UHFFFAOYSA-N 508.154 2.401 50 10 KEGE Cc1c(NC(=O)/C(C#N)=C/c2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C 109569122 IYUOCXAGCLPQJI-DYTRJAOYSA-N 567.606 2.381 50 10 KEGE CC(C)N1C(=O)c2ccc(C(=O)NNC(=O)[C@H](C)n3cnc4sc5c(c4c3=O)CCCC5)cc2C1=O 1865852394 UUKLLLYKCBVSSV-ZDUSSCGKSA-N 507.572 2.363 50 10 KEGE CCOc1c(I)cc(/C=N/NC(=O)CN2CCOCC2)cc1I 103864714 UWTYJPLOIAQGSQ-GIJQJNRQSA-N 543.143 2.077 50 10 KEGE COc1cc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1ccccc1F 254846308 QULGTCMFQWSOPJ-UHFFFAOYSA-N 535.540 2.319 50 10 KEGE CC(C)[C@H](NC(=O)CCSSc1ccccn1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 1857791764 JBNULYGGLPZGSV-REWPJTCUSA-N 576.745 2.417 50 10 KEGE Cc1nn2c(nc(Sc3nncn3C)c3ccccc32)c1C=NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 254311975 NSGYRIDPNISXLG-UHFFFAOYSA-N 591.679 2.255 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2ccc(OC)c(OC)c2)c(OC)c1 1084597139 KHRUMZGORWHCON-XMMPIXPASA-N 526.546 2.433 50 10 KEGE CCNC(=O)C(C#N)=Cc1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O 2296849796 VHRZIJBGPKJSGQ-UHFFFAOYSA-N 500.559 2.097 50 10 KEGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cc(OC)c(OC)c(OC)c1 100203304 NWNIBOLHNGPIKJ-UHFFFAOYSA-N 542.408 2.449 50 10 KEGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)CI)C1 1884167136 ZPDBWIYFOZVWSQ-INIZCTEOSA-N 509.410 2.420 50 10 KEGE C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNC(=O)c4ccc(CS(C)(=O)=O)cc4)c(=O)c23)C1 1860771476 XXYKGIYERURIDT-KBPBESRZSA-N 502.618 2.150 50 10 KEGE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1Br)c1cc(I)ccc1Br 2121337887 PJLHKQFAARWHRR-VHSXEESVSA-N 522.984 2.344 50 10 KEGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c3c(c2OC)OCO3)C1 254430612 WRTQFJIHQSWJQP-OAHLLOKOSA-N 528.474 2.355 50 10 KEGE CC(C)(C)N1C(=O)c2ccc(C(=O)NNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)cc2C1=O 1865851743 HUYZEHCVLLMGQE-UHFFFAOYSA-N 507.572 2.193 50 10 KEGE COc1ccc(CCC(=O)N/N=C2\C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)c(O)c1 59154966 IDDSHKOSNVBNBT-JVCXMKTPSA-N 512.522 2.497 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)C2(CCOCC2)C1 2174366403 WHWJFBGLUAINLD-VQIMIIECSA-N 503.390 2.217 50 10 KEGE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)NNC(=O)C(F)(F)F 104440617 OUDRJUKYEMJAQI-QBROUFQSSA-N 561.138 2.283 50 10 KEGE O=C(NN=Cc1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O)c1cccc([N+](=O)[O-])c1 254397576 FARLOPOXJBRANM-UHFFFAOYSA-N 513.499 2.494 50 10 KEGE O=C([C@@H]1CC[C@H](F)[C@H](F)[C@@H]1N[C@@H]1CC[C@@H](I)C[C@H]1F)N1CC(O)([C@@H]2CCCCN2)C1 642815051 VVDXOBWTCFIKOA-HTZDWWGWSA-N 543.412 2.440 50 10 KEGE COc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@@H](OC2=O)[C@H]1N4C3=O 257559644 UWWYWUMDYAWTKK-LMCSCWAISA-N 598.611 2.025 50 10 KEGE Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1Br 12502292 YCZGSVUIJAOUFF-UHFFFAOYSA-N 512.298 2.288 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 13623391 OONNJOASWARXSF-OAHLLOKOSA-N 505.394 2.142 50 10 KEGE O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)COc1ccc(Br)cc1Cl 100087257 NMJDSKSHKMCINX-UHFFFAOYSA-N 517.745 2.490 50 10 KEGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c(=O)c23)C1 1860770998 FYMMSXODTCDEGY-WDEREUQCSA-N 500.493 2.421 50 10 KEGE CC(C)CN1C(=O)c2ccc(C(=O)NNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)cc2C1=O 1865851718 HEDLKOVXZKRBDK-UHFFFAOYSA-N 507.572 2.050 50 10 KEGE CCOc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1083924657 DIXFODUVOBGJII-VWLOTQADSA-N 556.666 2.299 50 10 KEGE CC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866654461 GCYWQVLMXJOQNW-WOJBJXKFSA-N 521.642 2.368 50 10 KEGE Cc1c(NC(=O)C(C#N)=Cc2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C 2314435454 IYUOCXAGCLPQJI-UHFFFAOYSA-N 567.606 2.381 50 10 KEGE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NNC(=O)C(F)(F)F)[nH]2)c(C)nn1-c1ccccc1 253576330 VRRMWAPRFCRSOU-OPEKNORGSA-N 538.560 2.393 50 10 KEGE COc1cc(C=NNC(=O)c2cccc(C(=O)NN=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])n2)c([N+](=O)[O-])cc1OC 254372526 NKKGJWANYPDEHE-UHFFFAOYSA-N 581.498 2.460 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@@H](c3ccccc3)N3CCCC3)C2)C1 1872963167 ZOILBMKOOVIQJW-SMIHKQSGSA-N 504.635 2.449 50 10 KEGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NCCOCCCI 1997695295 ZEWQCAQTVTZWPI-UHFFFAOYSA-N 508.378 2.214 50 10 KEGE Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 12502314 JTEXMFPTGJNLRX-UHFFFAOYSA-N 512.298 2.288 50 10 KEGE COC(=O)c1ccc(C=C(C#N)C(=O)N2CCN(C(=O)C(C#N)=Cc3ccc(C(=O)OC)cc3)CC2)cc1 2296730257 MXKQXHPVACPRDT-UHFFFAOYSA-N 512.522 2.445 50 10 KEGE Cc1cc(OCC(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)ccc1Br 12573557 ABBCZGGVJYGMMU-UHFFFAOYSA-N 507.410 2.255 50 10 KEGE CC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866654459 GCYWQVLMXJOQNW-UXHICEINSA-N 521.642 2.368 50 10 KEGE NNC(=O)[C@@H]1CC[C@@H](COc2c(I)cc(Cl)cc2I)O1 312593949 MFRKXGMDKQRVHR-XVKPBYJWSA-N 522.508 2.466 50 10 KEGE O=C(CCCCC(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 105564933 PPGXRBCIPJTNJW-UHFFFAOYSA-N 506.388 2.466 50 10 KEGE COc1cc(C=NNc2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084042238 XQIZBNGLWOAQOP-UHFFFAOYSA-N 520.915 2.080 50 10 KEGE COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3Br)n2N)c([N+](=O)[O-])cc1O 1084250931 ZXHOAUDOHKMXQY-UHFFFAOYSA-N 522.341 2.286 50 10 KEGE O=C(NN=CCCCC=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 1084493601 ZEJPPGAZFWSIAI-UHFFFAOYSA-N 548.381 2.032 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 100314083 SQMPHHGBWYAFAS-QGZVFWFLSA-N 549.447 2.159 50 10 KEGE CC1(C)[C@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CC(=O)N/N=C1/CCCc2c1no[n+]2[O-] 106643374 QWAOQMRFTHGWGU-QYSZHFNSSA-N 548.560 2.435 50 10 KEGE CCN(CC)C(=O)COc1c(Br)cc(C=NNC(=O)CSc2nnc(N)s2)cc1OC 256028391 JFALKSKZEJMACY-UHFFFAOYSA-N 531.458 2.381 50 10 KEGE Cc1c(NC(=O)/C(C#N)=C\c2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C 100920887 IYUOCXAGCLPQJI-UZYVYHOESA-N 567.606 2.381 50 10 KEGE Cc1cccc(COc2ccc(C=NNC(=O)c3c(CN4CCCC4)nnn3-c3nonc3N)cc2)c1 254828842 VNHVIGALZMQAPY-UHFFFAOYSA-N 501.551 2.480 50 10 KEGE NNC(=O)[C@@H]1CC[C@H](COc2c(I)cc(I)cc2I)O1 154937342 VKWRNSOFQIBPKZ-XCBNKYQSSA-N 613.959 2.417 50 10 KEGE CCOC(=O)c1c(N)sc(/C(C)=N/NC(=O)C(=O)N/N=C(\C)c2sc(N)c(C(=O)OCC)c2C)c1C 105436371 PTRZMEYLWSJZJG-KOZSXFMUSA-N 536.636 2.325 50 10 KEGE O=C(CSc1nnc(SCC(=O)NN=Cc2ccc3c(c2)OCO3)s1)NN=Cc1ccc2c(c1)OCO2 254835859 HXFBWBYKYIJDQN-UHFFFAOYSA-N 558.623 2.480 50 10 KEGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3ccc([N+](=O)[O-])cc3)c3c(c(OC)c2OC)OCO3)C1 254644266 HPUZTCFKEOZZAC-OAHLLOKOSA-N 528.474 2.355 50 10 KEGE COc1ccc(C(=O)NCC(=O)NN=C2C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1OC 254703362 SPKKRSNPGZHZKO-UHFFFAOYSA-N 516.510 2.230 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)C[C@]2(CCCO2)C1 2164516114 TZQCWKABODYQCP-PNHOKKKMSA-N 503.390 2.359 50 10 KEGE C[C@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nnc(CBr)s1 1877569167 KFXYCQQUBUDAOV-BTDLBPIBSA-N 505.391 2.438 50 10 KEGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1I 100079689 CYAJKUDYNCXDOE-UHFFFAOYSA-N 545.355 2.275 50 10 KEGE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)NNC(=O)c1cccnc1 504713114 YVKYRDSTHRCSAH-NYKARLHUSA-N 590.633 2.177 50 10 KEGE biogenic CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(O)c(OCC)c2)C=3C#N)ccc1O 254746185 NAJITTGRNJCTCL-QHCPKHFHSA-N 502.552 2.070 50 10 KEGE CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)NNC(=O)c2cccnc2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1 504713113 YVKYRDSTHRCSAH-LDZOGVQVSA-N 590.633 2.177 50 10 KEGE biogenic CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCCN(CCCBr)CC1 2366449727 CJIYTFWTLUTXPM-UHFFFAOYSA-N 500.459 2.431 50 10 KEGE CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)ON1C(=O)CCC1=O 100480568 VNXDUSJTIMNRBE-RTWAWAEBSA-N 557.475 2.156 50 10 KEGE NS(=O)(=O)c1ccc(-c2ccc(C=NNC(=O)NN=Cc3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)o2)cc1 254593840 OGKKCFMTBVUULM-UHFFFAOYSA-N 556.582 2.169 50 10 KEGE CC(C)(C)OC(=O)N1CC(N(Cc2ccccc2)S(=O)(=O)c2c(Cl)cc(B(O)O)cc2Cl)C1 2267382406 KUUIAJIVNNKVKB-UHFFFAOYSA-N 515.224 2.483 50 10 KEGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 1866835086 YJXIQGIQOPVUNR-YJBOKZPZSA-N 531.641 2.274 50 10 KEGE Cc1nc(I)c(I)n1C[C@]1(F)CC[C@@H](C(=O)NN)CC1 2178581925 YFQXIZMOODTWCJ-LYWQIFSTSA-N 506.101 2.289 50 10 KEGE C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O 504326722 UCDRKXWQRLXPTM-DPTXHHPKSA-N 540.610 2.004 50 10 KEGE biogenic CCOC(=O)NN(CCOS(=O)(=O)c1ccc(C)cc1)CCOS(=O)(=O)c1ccc(C)cc1 105167702 GUTHHHIQWBRARW-UHFFFAOYSA-N 500.595 2.377 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(COCCBr)CC1 2167394055 XGUAMWVEJJDYHL-FQEVSTJZSA-N 505.406 2.464 50 10 KEGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3cccc([N+](=O)[O-])c3)c3c(c(OC)c2OC)OCO3)C1 263626777 YQPLJSBZYROZST-OAHLLOKOSA-N 528.474 2.355 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(C3CCN(Cc4ccccc4)CC3)C2)C1 1872960095 BKVRJWNLUGGZND-PKTZIBPZSA-N 504.635 2.276 50 10 KEGE O=C1CC[C@H](N2C(=O)c3cccc(NC(=O)COCCOCCCCCCI)c3C2=O)C(=O)N1 2080389394 NYFZCMZZMDMBEB-KRWDZBQOSA-N 585.395 2.055 50 10 KEGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])c(=O)c1C#N 254508231 FUJMFAXPYCWPRS-UHFFFAOYSA-N 522.312 2.013 50 10 KEGE O=C(NN=Cc1ccccc1F)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084042141 CSXSPHYIZOXPPU-QHCPKHFHSA-N 530.603 2.040 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCO[C@@H]2C[C@H](CBr)C[C@@H]21 2199782305 ZHQDZJVAQUNOSP-UDUZWTERSA-N 503.390 2.215 50 10 KEGE C[C@@H](C(=O)NNC(=O)CCCN1C(=O)c2ccccc2C1=O)n1cnc2sc3c(c2c1=O)CCCC3 1860771775 HLMABUMAKJLXNG-AWEZNQCLSA-N 507.572 2.122 50 10 KEGE COc1cc(C=NNC(=O)c2ccc(CN3CCN4CCC[C@@H]4C3)cc2)ccc1OCCN1CCOCC1 20608404 ZBKMSQDWGNVUML-AREMUKBSSA-N 521.662 2.450 50 10 KEGE CCOc1ccc(C(NC(=O)CI)NC(=O)CI)cc1 100917260 MSPMYMUKECHZRG-UHFFFAOYSA-N 502.090 2.186 50 10 KEGE CC(=O)NNC(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1083904011 BWUVXSXXNTYLAH-ZCFIWIBFSA-N 521.195 2.129 50 10 KEGE O=C(COc1ccccc1)NNc1ncnc(NNC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-] 40657887 UBSLNVFETVVUPZ-UHFFFAOYSA-N 502.285 2.426 50 10 KEGE CN(C)CCN(/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 216500630 RUOIQJCONXMXII-BDCPVENZSA-N 535.714 2.378 50 10 KEGE Cc1cccc(NC(=O)CN2C(=O)C(=NNC(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 252625327 QHNYLUSSNKBVQO-UHFFFAOYSA-N 500.471 2.348 50 10 KEGE O=C1NC(=O)[C@@H](c2cc(I)cc(I)c2)[C@@H]1Br 690364276 PKWAZEVKJJJQAP-YUMQZZPRSA-N 505.875 2.399 50 10 KEGE N#C[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1I 1952877812 YKETXGYTHJOTAW-APPZFPTMSA-N 539.880 2.385 50 10 KEGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(OC)cc1 14662931 SGVIKFATKVLDRK-UHFFFAOYSA-N 512.382 2.197 50 10 KEGE NNC(=O)c1cc(I)cc(I)c1I 59186511 DPHIDWXLTTYHNP-UHFFFAOYSA-N 513.842 2.104 50 10 KEGE O=C(NNC(=O)[C@@H](COCc1ccccc1)NC(=O)C(=O)O)OCC1c2ccccc2-c2ccccc21 205367981 ZMIAXFXRWIRYLJ-HSZRJFAPSA-N 503.511 2.343 50 10 KEGE C/C(=N\NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 2059028472 RRJCCCVYNVNHJR-KOEQRZSOSA-N 562.699 2.034 50 10 KEGE COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 104768772 CIZWCWGZTJRJAX-ODCIPOBUSA-N 551.339 2.489 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)Nc1cccc(C)c1 1080323699 MIMGTCDVXAXUER-FQEVSTJZSA-N 506.971 2.063 50 10 KEGE O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 59157931 HAZRFOOMRIGBOH-NFFVHWSESA-N 513.466 2.137 50 10 KEGE COc1ccc(COC(=O)NCCOCCOCCOCCOCCOCCBr)cc1 2060005554 MGLOENTXGNRMKQ-UHFFFAOYSA-N 508.406 2.399 50 10 KEGE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2)C[C@@H](C)O1 33353538 HUYSWLVAAJUEON-BGYRXZFFSA-N 586.692 2.384 50 10 KEGE O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2)cc1 100044263 IUNFLQWKTDQQKS-UHFFFAOYSA-N 544.568 2.046 50 10 KEGE COc1cc(C(=O)NCC(=O)N/N=C2/C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc(OC)c1OC 100317164 CTDVMQIDWNOCRM-QCKNELIISA-N 546.536 2.238 50 10 KEGE COc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(C(=O)O)cc1 103864910 BLHRHOHRTOTOBT-WYMPLXKRSA-N 553.353 2.359 50 10 KEGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2OC)cc1 254571576 DADGXONELAIPKU-UHFFFAOYSA-N 560.563 2.484 50 10 KEGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1I 100077686 KOJJAXHVENBTKL-UHFFFAOYSA-N 545.271 2.066 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920644 PGHPOWXGDRKIQP-RPAHPYLKSA-N 632.718 2.486 50 10 KEGE biogenic Cc1c(CC(=O)O)cc(B(O)O)cc1N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1887520271 SPMYETPDBMHOSU-UHFFFAOYSA-N 500.360 2.373 50 10 KEGE CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](CC(C)C)C(=O)ON1C(=O)CCC1=O 100480571 VNXDUSJTIMNRBE-NHCUHLMSSA-N 557.475 2.156 50 10 KEGE O=C(N[C@H]1CS(=O)(=O)C[C@H]1Br)c1cc(Br)ccc1I 2121338955 WMEZZGBLDUTBFO-SCZZXKLOSA-N 522.984 2.344 50 10 KEGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 100314093 JZZLIGXKFPJLNN-MRXNPFEDSA-N 549.447 2.159 50 10 KEGE O=C(CN(CCO)CCO)N/N=C/c1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1 39899607 BYHTWVLIROPFBR-WYMPLXKRSA-N 506.788 2.449 50 10 KEGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)CCSSc1ccccn1 108644477 PWHAYVNCROGOLW-MSYCTHLASA-N 571.791 2.203 50 10 KEGE O=S(=O)(O)c1ccc(P(c2ccc(S(=O)(=O)O)cc2)c2ccccc2P(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1 196019311 DMABQMMNGCZWDK-UHFFFAOYSA-N 766.726 2.190 50 10 KEGE C[C@H]1CCCCN1Cc1c(C(=O)NN=Cc2ccccc2OC(=O)c2ccco2)nnn1-c1nonc1N 254385445 LIQBAYATSNZDTO-HNNXBMFYSA-N 519.522 2.183 50 10 KEGE CC(C)C[C@@H](C(=O)N1CCC[C@H](C(=O)NNc2ccccn2)C1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873777586 LNHBZTPZPKKVRW-PXNSSMCTSA-N 507.547 2.172 50 10 KEGE O=C(N[C@H](C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1n[nH]c(=O)c2ccccc12)c1ccccc1 27519326 RXMQZQNPKNEMGZ-ORMFSKTFSA-N 514.454 2.181 50 10 KEGE CC(=O)NNC(=O)[C@@H](C)Sc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1 253573454 RLEMOESGAOOJDK-UFAYPUPHSA-N 521.195 2.129 50 10 KEGE CC1(C)[C@H](COC(=O)CCSSCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)CC=[N+]1O 575416079 RTFURHHVEZDJBB-BOSXTWCSSA-O 533.762 2.414 50 10 KEGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 1084460709 JZXZIJFVZLFOLO-UHFFFAOYSA-N 526.527 2.492 50 10 KEGE CC(C)(C)OC(=O)NC[C@@]1(Oc2ncc(Br)cc2B(O)O)CCCN(Cc2ccccc2)C1 2231615743 IIFLBGYIXRMQER-QHCPKHFHSA-N 520.233 2.462 50 10 KEGE CCOC(=O)C1=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(N(C)C)cc1 254416403 FWLHJLWOWSYQOS-QHCPKHFHSA-N 515.639 2.033 50 10 KEGE COc1cc(C=NNC(=O)Cn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1 2328808959 JGBQUONPZWILBM-UHFFFAOYSA-N 501.499 2.279 50 10 KEGE O=C(CSc1nnc(SCC(=O)NN=Cc2ccccc2O)s1)NN=Cc1ccccc1O 254745793 OXDGMVVFPHIYHN-UHFFFAOYSA-N 502.603 2.434 50 10 KEGE COc1cccc(N(CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1083931012 SHUXKPJOIQVOCJ-UHFFFAOYSA-N 510.572 2.213 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C2(CCOCC2)C1 2174366401 WHWJFBGLUAINLD-LPHOPBHVSA-N 503.390 2.217 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2OC)cc1Br 14662128 XJNUBPVTDUNNGL-UHFFFAOYSA-N 512.382 2.197 50 10 KEGE Cc1ccc(S(=O)(=O)NNC(=O)CCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)cc1 33660750 QNUSRRAFODTKGY-WOJGMQOQSA-N 505.599 2.325 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2OCCC[C@@]2(CBr)C1 2239155001 DANRFGHZDLBIJK-LSTHTHJFSA-N 503.390 2.217 50 10 KEGE COc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCc1ccc2c(c1)OCO2 103864905 ZZLWUTMJMWAJGI-BHGWPJFGSA-N 553.353 2.390 50 10 KEGE CC1(C)[C@H](COC(=O)CCSSCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)CC=[N+]1O 140437242 RTFURHHVEZDJBB-CLWJZODNSA-O 533.762 2.414 50 10 KEGE COc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cc1OC 254704139 AQAAGMHZIMCIHS-UHFFFAOYSA-N 517.550 2.357 50 10 KEGE O=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 13623458 GYROZXPZAMHTEW-OAQYLSRUSA-N 510.616 2.013 50 10 KEGE COc1ccc(/C(C)=N\NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 105437847 WJSKOJORRSMSRY-JHYIWLOYSA-N 556.666 2.299 50 10 KEGE CC(=O)NNC(=O)[C@H](C)Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1083904010 BWUVXSXXNTYLAH-LURJTMIESA-N 521.195 2.129 50 10 KEGE CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OCCN4CCOCC4)c(OCC)c2)C=3C#N)ccc1OCCN1CCOCC1 254450803 GDPZQKPTTQCDGO-PGUFJCEWSA-N 728.872 2.081 50 10 KEGE COc1cc(C=NNC(=O)CSc2nc(C)cc(C)n2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 254869639 QUVSWQJFSKJTAL-HDICACEKSA-N 501.609 2.359 50 10 KEGE CCOC(=O)/C=C/C(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 100076725 XJEDNRGSPMBTAG-SNAWJCMRSA-N 523.203 2.040 50 10 KEGE COc1cc(C=NNC(=O)CSc2nc(C)cc(C)n2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 254869641 QUVSWQJFSKJTAL-ROUUACIJSA-N 501.609 2.359 50 10 KEGE O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1OCCOc1ccccc1 13630264 GKZBWLOHVMSYLT-GOSISDBHSA-N 522.583 2.422 50 10 KEGE Cc1cc(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)nc(SCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)n1 254514367 VDYUPLUDOCUCRK-UHFFFAOYSA-N 552.529 2.373 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCOCC2)[C@H]1CBr 2381137249 GFIVSCLAFCPLKU-VQIMIIECSA-N 503.390 2.217 50 10 KEGE O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-] 101492963 IMYNHULCNRUEEU-UHFFFAOYSA-N 531.283 2.498 50 10 KEGE COc1ccccc1N(CC(=O)NN=Cc1ccc(OCC(=O)NC2CCCCC2)cc1)S(C)(=O)=O 252636571 XKJKLKLYKDVXRV-UHFFFAOYSA-N 516.620 2.439 50 10 KEGE CCN(CC)C(=O)Oc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc1 254289642 BLHJYZZIJQLYSP-INIZCTEOSA-N 524.586 2.211 50 10 KEGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3ccccc3[N+](=O)[O-])c3c(c(OC)c2OC)OCO3)C1 254743459 BZSXLPCVDYSLHM-CYBMUJFWSA-N 528.474 2.355 50 10 KEGE COc1ccc(C=NNC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C 254296049 WZMUOZYOHIEYIM-UHFFFAOYSA-N 514.564 2.202 50 10 KEGE COc1cc(C(=O)NCC(=O)NN=C2C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc(OC)c1OC 254395190 CTDVMQIDWNOCRM-UHFFFAOYSA-N 546.536 2.238 50 10 KEGE CC(C)(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 725405025 GVZZKBLALJIFAG-UHFFFAOYSA-N 940.141 2.303 50 10 KEGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)CI)CC1 2209817380 QKCXRZMVMJCXFB-UHFFFAOYSA-N 533.429 2.499 50 10 KEGE CCOc1ccc(-c2c(C(=O)NN=Cc3c(OC)cc(OC)cc3OC)nnn2-c2nonc2N)cc1 263629757 GDRWSPRTIOYRIE-UHFFFAOYSA-N 508.495 2.088 50 10 KEGE CC(=NNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1cccs1 1084148389 ICVZEAYMSPNRKF-OAQYLSRUSA-N 532.669 2.352 50 10 KEGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccccc1OC 14662978 XZXYOPKVZMZEAD-UHFFFAOYSA-N 512.382 2.197 50 10 KEGE CCOc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)OCCSC)cc2)S(C)(=O)=O)cc1 254627881 HCOMVBLWHIDTPG-UHFFFAOYSA-N 523.633 2.287 50 10 KEGE O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1 14016378 LHDKDFYEMHDVIR-UHFFFAOYSA-N 502.549 2.342 50 10 KEGE CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCBr 1848350497 CUQOSQMVDLWZAR-UHFFFAOYSA-N 517.454 2.229 50 10 KEGE CC1=C[C@@H](O)C(=O)C=CC=Cc2csc(n2)[C@@H](C)NC(=O)C[C@]2(CC1)[S@](=O)SC(=O)[C@@]2(C)O 1070016242 ZHTRILQJTPJGNK-MEBJMWNZSA-N 510.659 2.377 50 10 KEGE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1Br)c1cc(I)ccc1Br 2121337886 PJLHKQFAARWHRR-UWVGGRQHSA-N 522.984 2.344 50 10 KEGE CC(C)N1C(=O)c2ccc(C(=O)NNC(=O)Cn3cnc4sc5c(c4c3=O)CC[C@@H](C)C5)cc2C1=O 1865851447 BUZVWDDTANFLRG-CYBMUJFWSA-N 507.572 2.048 50 10 KEGE O=C(N/N=C\C(=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 105636861 CORYPGVWPXRXIA-OLXYRFCQSA-N 582.398 2.281 50 10 KEGE CC(=NNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1084347101 XVTJHDGJENXRPV-XMMPIXPASA-N 544.630 2.430 50 10 KEGE O=C(CCCCCCCC(=O)NNC(=O)c1ccccc1[N+](=O)[O-])NNC(=O)c1ccccc1[N+](=O)[O-] 100035399 XCEMNGLAKCSORG-UHFFFAOYSA-N 514.495 2.456 50 10 KEGE CCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1 100050390 MJMLEERKUHJBPS-UHFFFAOYSA-N 598.657 2.087 50 10 KEGE COc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1 254486692 KPTRCWPTKAHEAS-UHFFFAOYSA-N 530.537 2.476 50 10 KEGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254593594 MWQKOTMFAXJHOX-UHFFFAOYSA-N 538.437 2.312 50 10 KEGE O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCCCN1CCCC1=O 13574633 QDVIQKZMNQUMMI-UHFFFAOYSA-N 500.563 2.297 50 10 KEGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(S[C@@H](C)C(=O)NNC(=O)C2CCC2)n[nH]1 1083892645 XBFXVRLPVBQJOW-KRWDZBQOSA-N 552.665 2.010 50 10 KEGE O=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 13623460 GYROZXPZAMHTEW-NRFANRHFSA-N 510.616 2.013 50 10 KEGE CCOC(=O)C1=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OCC)c1 1565517999 XXADVACAPIZYOK-HSZRJFAPSA-N 549.605 2.109 50 10 KEGE CC(=NNC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 2297635189 ACJUXCAZUQKILP-UHFFFAOYSA-N 549.656 2.119 50 10 KEGE Cc1nc(I)c(I)n1CC1(F)CCC(C(=O)NN)CC1 2178581926 YFQXIZMOODTWCJ-UHFFFAOYSA-N 506.101 2.289 50 10 KEGE CC(=NNC(=O)CCCCCCC(=O)NN=C(C)c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O 252602447 FIJPWSVIKKBIKJ-UHFFFAOYSA-N 502.524 2.342 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(C)cc1 1080323736 UPIPYMRVRBOOHO-HXUWFJFHSA-N 506.971 2.063 50 10 KEGE O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1nonc1C(=O)N/N=C/c1cc2c(cc1Cl)OCO2 103750958 YYGCBIITSOTYKX-QVKIOAGYSA-N 519.257 2.362 50 10 KEGE Nn1c(SCCCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104767639 BTYQZOSJXWXXOK-UFFVCSGVSA-N 531.467 2.112 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 254385895 PGHPOWXGDRKIQP-HKIFIFNFSA-N 632.718 2.486 50 10 KEGE CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 13630279 QSBYFNDITVFYKQ-LBPRGKRZSA-N 509.382 2.125 50 10 KEGE CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1\C(=O)N(c2ccc(Cl)cc2)N=C1C 109325957 FCCVAUAOWPBIGS-YZLQMOBTSA-N 555.382 2.148 50 10 KEGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC3CCCCC3)cc2)S(C)(=O)=O)c(OC)c1 1083942744 XYUWRAWXGSRTKX-UHFFFAOYSA-N 546.646 2.448 50 10 KEGE CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1c(Cl)cc(B(O)O)cc1Cl)OCc1ccccc1 2267626517 JRFVBTHRZOOMHX-UHFFFAOYSA-N 519.212 2.320 50 10 KEGE COC(=O)[C@@H]1O[C@H](OCC(=NNC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 725426211 IEEFPTIZRMYZPU-MTVMKBKSSA-N 763.838 2.490 50 10 KEGE N#C/C(=C/c1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 102685481 VTZDGAARGWNQGK-SYCZXOQXSA-N 529.372 2.460 50 10 KEGE Cc1cccc(P(c2cccc(C)c2S(=O)(=O)O)c2cccc(C)c2S(=O)(=O)O)c1S(=O)(=O)O 585664915 LNOIYYGTSQECTO-UHFFFAOYSA-N 544.565 2.110 50 10 KEGE C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O 504326724 UCDRKXWQRLXPTM-JXLCDXROSA-N 540.610 2.004 50 10 KEGE biogenic COC(=O)c1cc(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc(C(=O)OC)c1 101464249 XOBALWWLUQHMMI-UHFFFAOYSA-N 525.434 2.296 50 10 KEGE CC1(C)[C@H](COC(=O)CCSSCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)CC=[N+]1O 575416080 RTFURHHVEZDJBB-OGNFBWPZSA-O 533.762 2.414 50 10 KEGE COc1ccc(C=NNc2nc(SCC(=O)NNC(=O)c3ccccc3)n[nH]2)cc1OCn1cccn1 1084520673 QLQLUCPMDHZARO-UHFFFAOYSA-N 521.563 2.046 50 10 KEGE O=C(CBr)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F 2060477861 KMXNKPMXZFZZAS-UHFFFAOYSA-N 534.297 2.116 50 10 KEGE O=C(NC(=S)NNC(=O)c1ccccc1I)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100077631 XYTNIMRVVGYJJH-UHFFFAOYSA-N 515.245 2.057 50 10 KEGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)c(OC)c1OC 254305401 QBFLEIAXOWDDGH-UHFFFAOYSA-N 510.536 2.315 50 10 KEGE CC(CN1C(=O)c2ccccc2C1=O)=NNC(=O)CCCCC(=O)NN=C(C)CN1C(=O)c2ccccc2C1=O 1084271737 LVFIKXYTHOPSMS-UHFFFAOYSA-N 544.568 2.123 50 10 KEGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)CI)C1 1884167137 ZPDBWIYFOZVWSQ-MRXNPFEDSA-N 509.410 2.420 50 10 KEGE Cc1ccc(OCC(=O)NCC(=O)NN=C2C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1 254879167 FNLXNUFOMCHLMF-UHFFFAOYSA-N 500.511 2.286 50 10 KEGE O=C(NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 101493078 XWHVMYVXJICTCH-UHFFFAOYSA-N 522.478 2.101 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1OC 1860770598 OWUBKCQINTUGKR-UHFFFAOYSA-N 514.585 2.460 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@H](Br)CBr 1961825885 ZRNSDUNPDZWUFQ-BONVTDFDSA-N 500.184 2.089 50 10 KEGE NC(=O)C1CCN(c2ccc(NC(=O)[C@@H](Cl)c3ccccc3)cc2S(=O)(=O)N2CCOCC2)CC1 34919816 IIXRYWFGFDWWDC-QFIPXVFZSA-N 521.039 2.328 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2cc(OC)ccc2OC)c(OC)c1 1084651421 DZCWCGWRLQPXOA-DEOSSOPVSA-N 526.546 2.433 50 10 KEGE COC(=O)COc1cccc(C=NNC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1 1084489505 HESKXCKBOZACEU-UHFFFAOYSA-N 591.646 2.382 50 10 KEGE CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 254711982 VBZWSZKFQYBADH-UHFFFAOYSA-N 562.547 2.274 50 10 KEGE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(S[C@H](C)C(=O)NNC(=O)C2CCC2)n[nH]1 1084114577 ARHWAQIMGAAWPE-OAHLLOKOSA-N 510.628 2.239 50 10 KEGE COc1ccc(OC)c(S(=O)(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c1 1860770711 TXDOTBBDCNEFCV-UHFFFAOYSA-N 514.585 2.460 50 10 KEGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc(C(=O)OC)c1 40594090 FGIBRDGJHXNJBY-UHFFFAOYSA-N 511.407 2.367 50 10 KEGE CCOc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1083924656 DIXFODUVOBGJII-RUZDIDTESA-N 556.666 2.299 50 10 KEGE CC(C)N1C(=O)c2ccc(C(=O)NNC(=O)Cn3cnc4sc5c(c4c3=O)CC[C@H](C)C5)cc2C1=O 1865851448 BUZVWDDTANFLRG-ZDUSSCGKSA-N 507.572 2.048 50 10 KEGE CCCOC(=O)c1ccc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2ccc(C(=O)OCCC)cc2)cc1 100137047 NUHJCXOEDSPEMR-UHFFFAOYSA-N 614.652 2.133 50 10 KEGE N=C1O[C@H](c2ccncc2)[C@H](NNC(=O)c2cccc([N+](=O)[O-])c2)C1=NNC(=O)c1cccc([N+](=O)[O-])c1 254617100 ITCBWYHRIUEALF-UYAOXDASSA-N 518.446 2.036 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 254385918 PGHPOWXGDRKIQP-OTVGGZHZSA-N 632.718 2.486 50 10 KEGE O=C([C@@H]1CC[C@H](F)[C@H](F)[C@@H]1N[C@@H]1CC[C@H](I)C[C@@H]1F)N1CC(O)([C@@H]2CCCCN2)C1 642815054 VVDXOBWTCFIKOA-SGKWRGRKSA-N 543.412 2.440 50 10 KEGE COc1cc(C=NNC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c([N+](=O)[O-])cc1O 1084047360 UITZLKSMLPNRRJ-UHFFFAOYSA-N 561.493 2.120 50 10 KEGE CCOc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084511543 UWTYJPLOIAQGSQ-UHFFFAOYSA-N 543.143 2.077 50 10 KEGE C/C(=N\NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 2059028199 ACJUXCAZUQKILP-LFVJCYFKSA-N 549.656 2.119 50 10 KEGE O=C(NN=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)o1)C(=O)NN=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)o1 254837197 UPAXRXFTHDYXKN-UHFFFAOYSA-N 586.560 2.300 50 10 KEGE CC(C)[C@H](NC(=O)[C@@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1615526372 MMLKKFVAPLGPNQ-DURBRWELSA-N 810.818 2.141 50 10 KEGE Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)NN=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 254851152 HCJQHLQTVUGHFD-UHFFFAOYSA-N 563.491 2.201 50 10 KEGE COc1cc(/C=N/NC(=O)CCOCCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1615949730 QDOHBWJKCGFPEZ-DPCVLPDWSA-N 546.577 2.135 50 10 KEGE C[C@@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nnc(CBr)s1 1877569165 KFXYCQQUBUDAOV-BMLIUANNSA-N 505.391 2.438 50 10 KEGE CCO[Si]1(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)O1 196747483 YLALWFKVSOTURI-UHFFFAOYSA-N 536.828 2.101 50 10 KEGE CN(C)C(=O)/C(C#N)=C/c1cc(I)c(OCC(=O)O)c(I)c1 1084312653 CPMPEIMRVFHSSQ-YCRREMRBSA-N 526.068 2.354 50 10 KEGE COc1cc(C(=O)NN=C[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1I 1084457718 VAAJPJLFXGLCHP-CYBMUJFWSA-N 522.324 2.080 50 10 KEGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)Nc1ncc(Br)cc1B(O)O 2223670422 XOVBGIGGUXYBOC-UHFFFAOYSA-N 517.230 2.134 50 10 KEGE CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)cc2C1=O 1873777709 PVMNGNWGLVJFRK-PXNSSMCTSA-N 507.547 2.172 50 10 KEGE O=C(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 301358907 DTYFNYXAEZDUDQ-QHAWAJNXSA-N 553.058 2.232 50 10 KEGE Cc1cccc(OCC(=O)NCC(=O)N/N=C2/C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)c1 100146739 VNVRWWFHIQPRHU-URGPHPNLSA-N 500.511 2.286 50 10 KEGE COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(\C)NNC(=O)c1cc(OC)c(OC)c(OC)c1 205944459 KTGFUUJESDDJSL-HYARGMPZSA-N 512.519 2.195 50 10 KEGE Cc1nc(I)c(NS(=O)(=O)N2CCC(Cl)CC2)c(I)n1 2240607471 CXNGTJMQLJPYHR-UHFFFAOYSA-N 542.568 2.354 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1I 100078805 GEXGVNUURRKMAV-UHFFFAOYSA-N 545.355 2.275 50 10 KEGE COC(=O)COc1cccc(C=NNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 254385290 BNXUVZDRRPJTDK-UHFFFAOYSA-N 557.556 2.494 50 10 KEGE CCOC(=O)C1=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OCC)c1 105452957 XXADVACAPIZYOK-PKGQOAHCSA-N 549.605 2.109 50 10 KEGE O=C(CCCN1C(=O)/C(=C2/SC(=S)N(CCCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1 196144303 HLSQDJIBXPKDDB-DQRAZIAOSA-N 760.814 2.218 50 10 KEGE CNNC(=O)c1cc(I)cc(I)c1I 606301977 WCFJZFINXHACPG-UHFFFAOYSA-N 527.869 2.365 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1 14027596 SKMPXVKLXJJCJK-UHFFFAOYSA-N 515.588 2.220 50 10 KEGE COc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1 40658647 GENFEQMTPYGIRX-UHFFFAOYSA-N 502.831 2.469 50 10 KEGE CCOC(=O)N1CCN(c2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])CC1 40659569 OSWPNQWLCRSVSG-UHFFFAOYSA-N 514.326 2.492 50 10 KEGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)C[C@@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867251996 VUJZLJGWZLKCKW-IRXDYDNUSA-N 516.381 2.173 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(CI)CC1 2000531921 FVQWPHFQBRQSKU-SFHVURJKSA-N 508.353 2.488 50 10 KEGE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1Br)c1cc(Br)ccc1I 2121338957 WMEZZGBLDUTBFO-WPRPVWTQSA-N 522.984 2.344 50 10 KEGE C=CCOc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084090481 PFMKZCRXQDGTBV-SANMLTNESA-N 568.677 2.466 50 10 KEGE COc1ccc(OC)c(S(=O)(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 1860770303 BUYBEZXYMFVHOG-OLZOCXBDSA-N 506.606 2.171 50 10 KEGE COc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)cc(OC)c1OC 12501582 HTGCEBPZSGKRNT-UHFFFAOYSA-N 515.329 2.266 50 10 KEGE O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccc(OC(=O)/C=C2/SC(=O)NC2=O)cc1 254826587 VHTQHVWKTVGBNT-ZCRZUERRSA-N 508.541 2.326 50 10 KEGE CC(N)=C(C#N)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 2042440110 AOTACKAIPWXSAS-UHFFFAOYSA-N 502.980 2.333 50 10 KEGE C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNS(=O)(=O)c4ccc5nc(O)oc5c4)c(=O)c23)C1 1860770403 HDKXDOQFKAKRTN-QWRGUYRKSA-N 503.562 2.000 50 10 KEGE O=C(CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1)NNC(=O)c1ccc(F)cc1 20923524 XKJFEOHJNAHUSR-ODCIPOBUSA-N 508.333 2.411 50 10 KEGE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NN/C=C1/C=C(Br)C=C(OC)C1=O 137964113 ANAHZQKVNKNKME-KAMYIIQDSA-N 557.434 2.246 50 10 KEGE CC1(CC(=O)NN=Cc2cc(I)cc(I)c2O)OCCO1 1084575215 KNKSIMQJDSLSJW-UHFFFAOYSA-N 516.073 2.205 50 10 KEGE CC(C)(CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423573 CSXPOFIBXSGECM-UHFFFAOYSA-N 675.823 2.204 50 10 KEGE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)NNC(=O)c1cccnc1 504713103 YVKYRDSTHRCSAH-JIHUDYCPSA-N 590.633 2.177 50 10 KEGE biogenic COc1ccc(Br)cc1C=NNC(=O)CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 1083889634 CIZWCWGZTJRJAX-UHFFFAOYSA-N 551.339 2.489 50 10 KEGE C=CCOc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084090480 PFMKZCRXQDGTBV-AREMUKBSSA-N 568.677 2.466 50 10 KEGE Cc1sc2ncn(CC(=O)NNC(=O)CCN3C(=O)c4ccccc4C3=O)c(=O)c2c1-c1ccccc1 1860770096 SRUABIMGURDNPF-UHFFFAOYSA-N 515.551 2.267 50 10 KEGE COc1ccc(O[C@@H]2O[C@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 504506833 QETVSUSOCBMKSO-RHQZKXFESA-N 522.288 2.029 50 10 KEGE biogenic Nc1nonc1-n1nnc(C(=O)NN/C=C2\C=C(I)C=C(I)C2=O)c1-c1ccc([N+](=O)[O-])cc1 161269398 JYEJEPVVODBSQF-VQHVLOKHSA-N 687.152 2.147 50 10 KEGE COc1cc(/C=N/NC(=O)Cn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1 1873792543 JGBQUONPZWILBM-MZJWZYIUSA-N 501.499 2.279 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@H](Br)CBr 1961825887 ZRNSDUNPDZWUFQ-ZUZCIYMTSA-N 500.184 2.089 50 10 KEGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCOCC1 2297455972 BHWZFSTUWFHTTL-UHFFFAOYSA-N 533.610 2.326 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 254385904 PGHPOWXGDRKIQP-HTMHQQNZSA-N 632.718 2.486 50 10 KEGE Cc1cc(/C=C/C#N)cc(CO[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 1848434625 KAOBYANPPFTLGI-DIQVMEFDSA-N 558.551 2.089 50 10 KEGE NNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 504780887 PHHFDLQRWIWLNV-RWCIVJTCSA-N 730.811 2.402 50 10 KEGE in-vitro Cc1cc(/C=C/C#N)cc(CO[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 1848434626 KAOBYANPPFTLGI-WUAPAYFJSA-N 558.551 2.089 50 10 KEGE Cc1ccc(-c2csc3ncn(CC(=O)NNC(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)c(=O)c23)cc1 1860770499 KVTPEVVXIJFDCP-HNNXBMFYSA-N 515.551 2.266 50 10 KEGE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1Br)c1ccc(Br)cc1I 2142276345 CHJAWQFCMGNESX-WCBMZHEXSA-N 522.984 2.344 50 10 KEGE O=C1NC(=O)[C@H](Br)[C@H]1c1cc(I)cc(I)c1 690364260 PKWAZEVKJJJQAP-HTQZYQBOSA-N 505.875 2.399 50 10 KEGE COc1ccc(C=N[C@H]2[C@H](OC(C)=O)O[C@H](CI)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 2081160135 AFPNDOVTUJJZKU-OUUBHVDSSA-N 533.315 2.069 50 10 KEGE O=C(NOCCCNS(=O)(=O)c1cc(Cl)c(B(O)O)s1)OCC1c2ccccc2-c2ccccc21 2255758783 PILXSMRCCXAEQC-UHFFFAOYSA-N 536.824 2.220 50 10 KEGE Cc1ccc(-c2csc3ncn(CC(=O)NNC(=O)[C@@H](C)N4C(=O)c5ccccc5C4=O)c(=O)c23)cc1 1860770500 KVTPEVVXIJFDCP-OAHLLOKOSA-N 515.551 2.266 50 10 KEGE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Br)c1cc(I)ccc1Br 2121337885 PJLHKQFAARWHRR-NXEZZACHSA-N 522.984 2.344 50 10 KEGE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCSS(C)(=O)=O 72130505 SRRMVZILVHTMLK-DUOVIKOCSA-N 722.997 2.378 50 10 KEGE in-vitro COCCN(/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 216500757 WBSKFRPLBHQEHA-ZXWAVCEFSA-N 522.671 2.463 50 10 KEGE O=C(COc1ccc([N+](=O)[O-])cc1)NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 1084042150 HAZRFOOMRIGBOH-UHFFFAOYSA-N 513.466 2.137 50 10 KEGE CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@@H]43)C(=O)NCCSS(C)(=O)=O)cccc12 77286354 VGMGNIVELCIONM-NOUUANANSA-N 743.012 2.374 50 10 KEGE in-vitro COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCCN1C(=O)c2ccccc2C1=O 207219561 NDYQWKUGCAMTNI-CYVLTUHYSA-N 503.511 2.443 50 10 KEGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccc(S(=O)(=O)O)cc1 2324193064 NKLAVDVGLMSETR-UHFFFAOYSA-N 526.980 2.066 50 10 KEGE Cc1ccc(-c2csc3ncn(CC(=O)NNC(=O)CCN4C(=O)c5ccccc5C4=O)c(=O)c23)cc1 1860770720 UHWPLNARTRENCJ-UHFFFAOYSA-N 515.551 2.267 50 10 KEGE O=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1 2295905621 HLSQDJIBXPKDDB-UHFFFAOYSA-N 760.814 2.218 50 10 KEGE O=C(CCCC(=O)NNC(=O)c1ccccc1I)NNC(=O)c1ccccc1I 150416397 CPTNYKAIYAEWQW-UHFFFAOYSA-N 620.185 2.288 50 10 KEGE CN(C[C@@]1(Oc2ncc(Br)cc2B(O)O)CCN(Cc2ccccc2)C1)C(=O)OC(C)(C)C 2231624711 ASUGXJKLJAJAGT-QHCPKHFHSA-N 520.233 2.414 50 10 KEGE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(S[C@@H](C)C(=O)NNC(=O)C2CCC2)n[nH]1 1084114576 ARHWAQIMGAAWPE-HNNXBMFYSA-N 510.628 2.239 50 10 KEGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2)C=3C(=O)OC(C)C)cc1 252670651 LGRVBHZFOYUWRS-JOCHJYFZSA-N 503.580 2.306 50 10 KEGE CC1(C)[C@@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CC(=O)NN=C1CCCc2c1no[n+]2[O-] 1565517686 QWAOQMRFTHGWGU-HSZRJFAPSA-N 548.560 2.435 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2ccc(N(C)C)cc2)c(OC)c1 254743809 KDCXGDOBRSGIRW-XMMPIXPASA-N 509.563 2.481 50 10 KEGE COc1cc(/C=N/Nc2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n[nH]2)cc(OC)c1OC 20924076 IKUZFYPYMCVROB-AUEPDCJTSA-N 519.971 2.483 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC1)C[C@@H](Br)CO2 2173136120 AEXOBQQIFQSDAH-AUUYWEPGSA-N 503.390 2.359 50 10 KEGE COc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(C)cc2Br)cc(OC)c1OC 12571112 OLSLGIPBJUVNAJ-UHFFFAOYSA-N 512.382 2.498 50 10 KEGE O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccc(OC(=O)C=C2SC(=O)NC2=O)cc1 2041467720 VHTQHVWKTVGBNT-UHFFFAOYSA-N 508.541 2.326 50 10 KEGE O=C(CCC(=O)NNC(=O)c1ccccc1Br)NNC(=O)c1ccccc1Br 100044126 UETAAAFUAZTCDF-UHFFFAOYSA-N 512.158 2.214 50 10 KEGE N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 2296544527 VTZDGAARGWNQGK-MRXNPFEDSA-N 529.372 2.460 50 10 KEGE CCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1Br 13630286 UIJZHUKJIRPPJF-CYBMUJFWSA-N 509.382 2.125 50 10 KEGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc2ccccc2c1 3764639 KHUXKMXLHRRKPA-RQLGBQGVSA-N 526.549 2.393 50 10 KEGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1COc1ccc(C(=O)OCC(C)C)cc1 254856930 YFHUOCNMQIQXHZ-UHFFFAOYSA-N 633.666 2.229 50 10 KEGE COc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 13978802 GZOVSLUEHLZRRM-UHFFFAOYSA-N 515.329 2.023 50 10 KEGE CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 100080284 QPWGJAALBGHXFB-UHFFFAOYSA-N 525.219 2.264 50 10 KEGE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1N 20924098 OILSZQFHQRVRNW-NUGSKGIGSA-N 505.008 2.039 50 10 KEGE CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)CCl 2037607021 ZARDLGJJHSBPKV-LJWNLINESA-N 771.449 2.062 50 10 KEGE Nn1c(SCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104767354 JUVKXEHEVZXZIS-SRZZPIQSSA-N 515.468 2.406 50 10 KEGE O=C(NN=Cc1ccc(OC2CSC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084479858 CDRDXISSVWAVPI-SANMLTNESA-N 600.744 2.395 50 10 KEGE CCC[C@H](NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H]1CCCN1)C(=O)O 100274587 CVOHDTBZTILHDL-UFYCRDLUSA-N 501.455 2.119 50 10 KEGE CCN(CC)C(=O)Oc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)cc1 254289643 BLHJYZZIJQLYSP-MRXNPFEDSA-N 524.586 2.211 50 10 KEGE COC(=O)[C@@H]1O[C@H](OCC(=NNC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 725426210 IEEFPTIZRMYZPU-JFBMHJEHSA-N 763.838 2.490 50 10 KEGE Cc1nc(I)c(NS(=O)(=O)CCCCl)c(I)n1 2008819668 CFXCACQNMNPSJT-UHFFFAOYSA-N 501.515 2.365 50 10 KEGE O=C(CCCC(=O)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 100065111 YFPZMEPUUSPZEC-UHFFFAOYSA-N 527.277 2.202 50 10 KEGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNc2ncc(Br)cc2B(O)O)C1 2223672488 TZZPKEWBKRATNR-GOSISDBHSA-N 505.222 2.057 50 10 KEGE N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 2296544526 VTZDGAARGWNQGK-INIZCTEOSA-N 529.372 2.460 50 10 KEGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCOCC)c2)cc1 10277028 CGJPWYOVRRBOHP-UHFFFAOYSA-N 503.577 2.383 50 10 KEGE CCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(F)c1)C1CCN(C(=O)[C@@H](C)Cl)CC1 34910245 HISPVYGNQIVRKQ-QGZVFWFLSA-N 506.040 2.071 50 10 KEGE COCCN(C=C(C#N)C(=O)Nc1ccc(I)cc1C)[C@@H]1CCS(=O)(=O)C1 2325406465 NLUFAIVOOFCCHU-MRXNPFEDSA-N 503.362 2.081 50 10 KEGE CC(C)C[C@H](C(=O)N1CCC[C@H](C(=O)NNc2ccccn2)C1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873777585 LNHBZTPZPKKVRW-FXAWDEMLSA-N 507.547 2.172 50 10 KEGE C[C@H](Br)CN1CCCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)CC1 2176854274 RTYRNWYINCTBPX-YWZLYKJASA-N 504.422 2.132 50 10 KEGE O=S1(=O)C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)[C@@H](Br)C1 2177852599 WMZRPAVEYZPHDB-IUCAKERBSA-N 512.039 2.050 50 10 KEGE Cn1c(=O)c2c([nH]c(=NCCc3ccccc3)n2CC(=O)NN=Cc2ccc(OCc3ccccc3)cc2)n(C)c1=O 2328618259 WANLUCPXOTZNGO-UHFFFAOYSA-N 565.634 2.240 50 10 KEGE C[C@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nnc(CBr)s1 1877569169 KFXYCQQUBUDAOV-DYZYQPBXSA-N 505.391 2.438 50 10 KEGE COc1ccc(C(C)=NOCC(=O)NN=C2C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1 254912479 WOGABLSSYMHIMG-UHFFFAOYSA-N 544.406 2.355 50 10 KEGE CC(=NOCC(=O)NN=C1C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1cccs1 254305659 TZYBPWVDOKSJEP-UHFFFAOYSA-N 520.409 2.408 50 10 KEGE N=C1O[C@H](c2ccc3c(c2)OCO3)C(=NNC(=O)c2ccccc2O)C1=NNC(=O)c1ccccc1O 254815792 DVSQOMPJQCLAOU-JOCHJYFZSA-N 501.455 2.447 50 10 KEGE CCOc1cc(C=NNC(=O)C(=O)NCCCOC(C)C)ccc1OCC(=O)Nc1ccc(OC)cc1 254737715 XYMDKFHFNZLKNW-UHFFFAOYSA-N 514.579 2.493 50 10 KEGE COc1ccc(OC)c(S(=O)(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 1860770302 BUYBEZXYMFVHOG-CHWSQXEVSA-N 506.606 2.171 50 10 KEGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccc2c(c1)OCO2 1084598541 ZZLWUTMJMWAJGI-UHFFFAOYSA-N 553.353 2.390 50 10 KEGE C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c(=O)c23)C1 1860770997 FYMMSXODTCDEGY-QWRGUYRKSA-N 500.493 2.421 50 10 KEGE COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc2ccccc2c1 101383085 QIYGMYJICZZSOC-QCHPHUCNSA-N 526.549 2.393 50 10 KEGE COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1I 12501089 QJTLDIDDBBMNES-UHFFFAOYSA-N 500.274 2.157 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OC 1860770478 KBZKQEKFLGCJBB-UHFFFAOYSA-N 500.558 2.152 50 10 KEGE Cc1cc(I)ccc1NC(=O)/C(C#N)=C\NCCc1ccc(S(N)(=O)=O)cc1 217254165 RLBCUIHJXRUYAE-QINSGFPZSA-N 510.357 2.425 50 10 KEGE C/C(CN1C(=O)c2ccccc2C1=O)=N\NC(=O)CCCCC(=O)N/N=C(\C)CN1C(=O)c2ccccc2C1=O 105405666 LVFIKXYTHOPSMS-YAGSLNJISA-N 544.568 2.123 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 1860770413 HIUITLFFEZHFNZ-CHWSQXEVSA-N 506.606 2.171 50 10 KEGE CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)CC2 103748792 VQJJQEIKXJUKOI-STBIYBPSSA-N 550.637 2.092 50 10 KEGE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B(O)O)c(F)cc2Cl)CCN1C(=O)OC(C)(C)C 2285946953 ZPAXWPMTHFWQKL-UHFFFAOYSA-N 501.748 2.004 50 10 KEGE O=C(N/N=C/c1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 105636855 SCBYZPGXPWPMLY-WDBPGAOMSA-N 582.398 2.258 50 10 KEGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)c1OC(=O)c1ccco1 254769413 NCKVSELNBMXOER-HNNXBMFYSA-N 549.548 2.192 50 10 KEGE COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(OC)c1 58991360 CTDIQWVJXNRCRT-SSDVNMTOSA-N 516.496 2.125 50 10 KEGE CC(=O)NNC(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1 1084472172 LDYLFLBDCAWOEV-MRXNPFEDSA-N 510.628 2.383 50 10 KEGE C[C@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c(=O)c23)C1 1865851446 BSIKQTNPHIGDRK-LSDHHAIUSA-N 503.625 2.377 50 10 KEGE O=C(N[C@@H](C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1n[nH]c(=O)c2ccccc12)c1ccccc1 27519328 RXMQZQNPKNEMGZ-SHIRAINQSA-N 514.454 2.181 50 10 KEGE COc1cc(OC)c(OC)cc1C=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1 254707785 JFWFIMGNTQVJQL-UHFFFAOYSA-N 510.536 2.315 50 10 KEGE CCOC(=O)COc1c(Br)cc(/C=C(/C#N)c2nn(CCO)c(N)c2C#N)cc1OCC 33406419 KKYDXOAVBKUIBS-AUWJEWJLSA-N 504.341 2.497 50 10 KEGE Cc1ccc(S(=O)(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1 101493304 WIRVIODMWLMQJY-UHFFFAOYSA-N 522.887 2.317 50 10 KEGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 2313739319 YIPDBIMZQTZAND-UHFFFAOYSA-N 501.561 2.385 50 10 KEGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1OCCOc1ccccc1 13630265 GKZBWLOHVMSYLT-SFHVURJKSA-N 522.583 2.422 50 10 KEGE CCOc1cc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OC)c(OCC)c2)ccc1OC 1084580290 KCNGOQINDVFSCN-UHFFFAOYSA-N 510.507 2.412 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1 100197069 XXKKOEIRIRNGOF-UHFFFAOYSA-N 529.356 2.274 50 10 KEGE COc1ccc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1COc1ccc([N+](=O)[O-])c(C)c1 254379039 KNPOSOMMTJDUSZ-UHFFFAOYSA-N 576.574 2.396 50 10 KEGE Cc1ccc(-c2csc3ncn(CC(=O)NNS(=O)(=O)c4ccc5nc(O)oc5c4)c(=O)c23)cc1 1860770587 OMLFMXGGACGFIG-UHFFFAOYSA-N 511.541 2.290 50 10 KEGE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)NNC(=O)c2ccccc2)n[nH]1 1084220908 RJIXTJBSPHMYKF-UHFFFAOYSA-N 518.607 2.364 50 10 KEGE CCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(O)c1 1084317806 QVHABJPETVKJGU-UHFFFAOYSA-N 529.539 2.270 50 10 KEGE CCOc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OCC)cc2)C=3C(=O)OC)cc1 254383429 XNNUUENZPSLMIN-JOCHJYFZSA-N 503.580 2.308 50 10 KEGE Cc1cc(C=C(C#N)C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccc(Br)cc1 2297486617 JIOOGVBJQMKDPN-UHFFFAOYSA-N 540.374 2.169 50 10 KEGE CCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C 97994122 KDWUDEGILQGLJA-BKUYFWCQSA-N 518.574 2.109 50 10 KEGE Cc1ccsc1C=NNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084505299 CGDBUDMTUPPTMT-OAQYLSRUSA-N 532.669 2.271 50 10 KEGE O=C(CNC(=O)c1ccccc1)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858956692 MSVKOEAAOZZLGN-UHFFFAOYSA-N 512.500 2.118 50 10 KEGE COc1cc(C=NNc2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n[nH]2)cc(OC)c1OC 1084462130 IKUZFYPYMCVROB-UHFFFAOYSA-N 519.971 2.483 50 10 KEGE COc1ccc2c(c1)C(=NNC(=O)CCC(=O)NN=C1C(=O)N(C(C)C)c3ccc(OC)cc31)C(=O)N2C(C)C 1772720337 KDRJGTKLEOHEFS-UHFFFAOYSA-N 548.600 2.335 50 10 KEGE COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc2ccccc2c1 101383089 QIYGMYJICZZSOC-VZIOXZNFSA-N 526.549 2.393 50 10 KEGE CC(C)c1ccc(/C=N/NC(=O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 606630449 PWNNIEQIZYAGMO-MUFRIFMGSA-N 501.591 2.362 50 10 KEGE COc1ccc(/C=N/Nc2nc(SCC(=O)NNC(=O)c3ccccc3)n[nH]2)cc1OCn1cccn1 59817894 QLQLUCPMDHZARO-ZMOGYAJESA-N 521.563 2.046 50 10 KEGE CC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)NC[C@@H](O)CNC(=O)c3ccc(B(O)O)cc3)cc2S(=O)(=O)O)C=C1C 197288853 IPLVPBACMPHHTN-PRNJQCNESA-N 736.678 2.201 50 10 KEGE in-vitro Cc1c(C(=O)NCCN2CCOCC2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2 40822890 OVNJYHPUKPIOLD-YZSQISJMSA-N 504.385 2.278 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 14027533 ZGMMRNUTOJWPRK-UHFFFAOYSA-N 510.366 2.349 50 10 KEGE O=C([C@@H]1CC[C@H](F)[C@H](F)[C@@H]1N[C@@H]1CC[C@@H](I)C[C@@H]1F)N1CC(O)([C@@H]2CCCCN2)C1 642815053 VVDXOBWTCFIKOA-RVQKZODYSA-N 543.412 2.440 50 10 KEGE CCOc1cc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OCC#N)c(OCC)c2)ccc1OCC#N 1084622538 LBSOLUMBZUFHQQ-UHFFFAOYSA-N 560.527 2.200 50 10 KEGE Cn1ncc(C(=O)NCC(F)(F)C(F)(F)CI)c1I 2336542056 UHVASWNITKRYFR-UHFFFAOYSA-N 504.991 2.460 50 10 KEGE O=C(NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OC[C@H]2CCCO2)c(Br)c1 13630027 KNOQJXIOKUILGE-NVXWUHKLSA-N 506.353 2.410 50 10 KEGE C[C@H](Br)CN1CCCN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)CC1 2176854272 RTYRNWYINCTBPX-MGPUTAFESA-N 504.422 2.132 50 10 KEGE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084547306 HPPKHGPPJIMGCZ-UHFFFAOYSA-N 522.507 2.316 50 10 KEGE O=C(NOCCCNS(=O)(=O)c1ccc(Cl)c(B(O)O)c1)OCC1c2ccccc2-c2ccccc21 2267376792 BXARZFVJHCHCTN-UHFFFAOYSA-N 530.795 2.159 50 10 KEGE CCOC(=O)c1c(N)sc(C(C)=NNC(=O)C(=O)NN=C(C)c2sc(N)c(C(=O)OCC)c2C)c1C 1084175258 PTRZMEYLWSJZJG-UHFFFAOYSA-N 536.636 2.325 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC1)C[C@@H](Br)CO2 2173136122 AEXOBQQIFQSDAH-KUHUBIRLSA-N 503.390 2.359 50 10 KEGE CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr 1857797491 VYTAGUBSTUPHNN-UHFFFAOYSA-N 649.613 2.279 50 10 KEGE O=S1(=O)C[C@H](Br)[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1 2177852598 WMZRPAVEYZPHDB-DTWKUNHWSA-N 512.039 2.050 50 10 KEGE COc1cc(/C=N/NC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)/C=C1/SC(=O)NC1=O 102886873 GPUSOGKFHGORRO-SYZMAHRNSA-N 538.567 2.334 50 10 KEGE CC(C)(C)OC(=O)NC[C@@]1(Oc2ncc(Br)cc2B(O)O)CCN(Cc2ccccc2)C1 2223651361 WNAONQGUFLJEHV-QFIPXVFZSA-N 506.206 2.072 50 10 KEGE O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCOc2ccccc2)cc1 13630260 SGSJTGOORMBTNA-LJQANCHMSA-N 522.583 2.422 50 10 KEGE O=C(NNC(=O)C1CCC(C(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)CC1)c1ccc(NC(=O)C2CC2)cc1 100103703 XZSSQOZRGDLECK-UHFFFAOYSA-N 574.638 2.412 50 10 KEGE N=C1O[C@@H](c2ccc3c(c2)OCO3)C(=NNC(=O)c2ccccc2O)C1=NNC(=O)c1ccccc1O 254815794 DVSQOMPJQCLAOU-QFIPXVFZSA-N 501.455 2.447 50 10 KEGE O=C(NN=Cc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084379722 ZXEGJOMVFFLQOV-HSZRJFAPSA-N 530.603 2.040 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253530975 PGHPOWXGDRKIQP-LHXKTUTDSA-N 632.718 2.486 50 10 KEGE biogenic O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Br)c1cc(Br)ccc1I 2121338954 WMEZZGBLDUTBFO-PSASIEDQSA-N 522.984 2.344 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OCCC[C@]2(CBr)C1 2239155006 DANRFGHZDLBIJK-VDGAXYAQSA-N 503.390 2.217 50 10 KEGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 255970966 FBTUMDXHSRTGRV-AAGXADTJSA-N 645.665 2.246 50 10 KEGE O=C(Cn1ncn(-c2ccccc2)c1=S)N/N=C/c1ccc(OC(=O)/C=C2\SC(=O)NC2=O)cc1 13016638 VHTQHVWKTVGBNT-HENZHIBLSA-N 508.541 2.326 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCOC)c(Br)c2)cc1 100202047 SQKJITKNUJOUQJ-UHFFFAOYSA-N 554.419 2.366 50 10 KEGE CC(=O)NNC(=O)[C@H](C)Sc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1 253561228 BWUVXSXXNTYLAH-OFDFVDBPSA-N 521.195 2.129 50 10 KEGE C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O 504326725 UCDRKXWQRLXPTM-SUELACQLSA-N 540.610 2.004 50 10 KEGE biogenic CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@H]4C[C@@H](CCC)CN4C)[C@H](C)Cl)O[C@@H]3SC)[C@@H](O)[C@H]2O)N(C)C1 616591473 ZOPUSANFYTVJJT-PRSBHRGOSA-N 991.925 2.059 50 10 KEGE Cc1ccc(OCC(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)c(Br)c1 12571103 OLYFEHGOSIJKHR-UHFFFAOYSA-N 507.410 2.255 50 10 KEGE CC(CBr)(CBr)NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 1978675793 GJGNUKBFFFJEOO-OAHLLOKOSA-N 514.211 2.479 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc2ccccc2c1 1080323689 KHUXKMXLHRRKPA-HSZRJFAPSA-N 526.549 2.393 50 10 KEGE O=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1ccccc1F 2042438564 BNRXFKBDNWDQPO-UHFFFAOYSA-N 503.552 2.408 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCO[C@@H]2C[C@@H](CBr)C[C@@H]21 2199782300 ZHQDZJVAQUNOSP-NYYTWLDWSA-N 503.390 2.215 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc2ccccc2c1 254309538 QIYGMYJICZZSOC-HSZRJFAPSA-N 526.549 2.393 50 10 KEGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(C3CCN(Cc4ccccc4)CC3)C2)C1 1872960093 BKVRJWNLUGGZND-DHIUTWEWSA-N 504.635 2.276 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2ccc(N(C)C)cc2)c(OC)c1 254743808 KDCXGDOBRSGIRW-DEOSSOPVSA-N 509.563 2.481 50 10 KEGE O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccccc1OC(=O)C=C1SC(=O)NC1=O 2041467751 ZDEOMKZZESSWRD-UHFFFAOYSA-N 508.541 2.326 50 10 KEGE COc1ccccc1C(=O)NNc1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-] 40658491 YJQWVJIGSCSNBK-UHFFFAOYSA-N 502.831 2.469 50 10 KEGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2ccc(OC)c(OC)c2)c(OC)c1 1084597138 KHRUMZGORWHCON-DEOSSOPVSA-N 526.546 2.433 50 10 KEGE COc1cc(C=NNC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)ccc1OC(=O)c1ccccc1 254733950 IENFQAGXKNHTIR-UHFFFAOYSA-N 545.560 2.210 50 10 KEGE CC1=C[C@@H](O)C(=O)C=CC=Cc2csc(n2)[C@@H](C)NC(=O)C[C@]2(CC1)[S@@](=O)SC(=O)[C@@]2(C)O 1070016243 ZHTRILQJTPJGNK-VJIOWXSHSA-N 510.659 2.377 50 10 KEGE COC(=O)[C@H](CS(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2258179031 GKDLUTXPHSPWFS-KRWDZBQOSA-N 551.709 2.280 50 10 KEGE C[C@@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nnc(CBr)s1 1877569171 KFXYCQQUBUDAOV-QGHHPUGFSA-N 505.391 2.438 50 10 KEGE O=C(CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 1882736103 DTYFNYXAEZDUDQ-PWRODBHTSA-N 553.058 2.232 50 10 KEGE COc1ccccc1C(=O)NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-] 40658527 DRLQCXUUCPALJZ-UHFFFAOYSA-N 507.507 2.201 50 10 KEGE Cc1c(B(O)O)cc(CC(=O)O)cc1N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1887520162 DCMNMWXLJXCMPZ-UHFFFAOYSA-N 500.360 2.373 50 10 KEGE COC(=O)COc1ccc(C=NNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 1084298247 JDLXZWJDXCUVGH-UHFFFAOYSA-N 526.527 2.492 50 10 KEGE C#CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C 2049389431 VJQMWANBJGGPBX-LRHLLKFHSA-N 830.889 2.429 50 10 KEGE COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)c1 10294012 MLNYXMKVUJYQLD-UHFFFAOYSA-N 513.313 2.036 50 10 KEGE Nc1nonc1-n1nnc(C(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)c1CN1CCCc2ccccc21 254302969 NYFJWKCJGPLYFW-UHFFFAOYSA-N 527.524 2.478 50 10 KEGE Nn1c(SCCCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104767331 VWWXLKMLTFTDAI-SRZZPIQSSA-N 515.468 2.406 50 10 KEGE C[C@H](NC(=O)C1=C[C@H](Oc2ccccc2Br)[C@@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1)C(N)=O 1616172626 ISMMYGZXHFIKHT-DUOKCRBOSA-N 610.289 2.184 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](Br)C[C@@]2(CCCO2)C1 2164516113 TZQCWKABODYQCP-GKCIPKSASA-N 503.390 2.359 50 10 KEGE O=C(NN=Cc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084379724 ZXEGJOMVFFLQOV-QHCPKHFHSA-N 530.603 2.040 50 10 KEGE OB(O)c1cc(Nc2cc(I)cc(I)c2)ncc1Cl 2277599625 HQSJWRNMRDKZMT-UHFFFAOYSA-N 500.270 2.368 50 10 KEGE COC(=O)[C@@H](I)CNS(=O)(=O)c1cc(Br)ccc1Br 234613875 BAPVRWKUMFRXLW-QMMMGPOBSA-N 526.972 2.467 50 10 KEGE O=C1CC[C@@H](N2C(=O)c3cccc(NC(=O)COCCOCCCCCCI)c3C2=O)C(=O)N1 2080389395 NYFZCMZZMDMBEB-QGZVFWFLSA-N 585.395 2.055 50 10 KEGE C=CCNC(=O)C(C#N)=Cc1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O 2296849754 MULNMQBNPLQXAW-UHFFFAOYSA-N 512.570 2.263 50 10 KEGE O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCCCN1CCOCC1 13574639 XKUJJJNEKXLRSD-UHFFFAOYSA-N 502.579 2.006 50 10 KEGE CCOc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 1083918961 ZXEMOHZVJAPHPK-UHFFFAOYSA-N 516.620 2.393 50 10 KEGE COc1ccc(OC)c(S(=O)(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c1 1860770304 BUYBEZXYMFVHOG-QWHCGFSZSA-N 506.606 2.171 50 10 KEGE C[C@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c(=O)c23)C1 1865851444 BSIKQTNPHIGDRK-GJZGRUSLSA-N 503.625 2.377 50 10 KEGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)N1CCC(Br)CC1 1977701625 ZNQMVOJWWYNDGL-UHFFFAOYSA-N 515.471 2.098 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C2(CCOCC2)C1 2174366402 WHWJFBGLUAINLD-QFBILLFUSA-N 503.390 2.217 50 10 KEGE CCO[Si](CCCNC(=O)NCCOCCNC(=O)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC 2084273067 FQJOTTOCALEFAX-UHFFFAOYSA-N 598.887 2.478 50 10 KEGE N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=NNC(=O)c1ccncc1)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] 254402959 NCPJUBWNIPTJNR-JOCHJYFZSA-N 570.438 2.455 50 10 KEGE C[C@@H]1CC[C@]2(C(=O)OO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 2080137002 UANCUBDUGCOXPO-BRDPIYJESA-N 666.849 2.365 50 10 KEGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)ccc1OC(=O)c1ccco1 254301837 IKEYCKDCHPOIBK-OAHLLOKOSA-N 549.548 2.192 50 10 KEGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)N1CCC(Br)CC1 1999488045 ODZDACKDFQJTQC-UHFFFAOYSA-N 529.498 2.442 50 10 KEGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)cc(OC)c1OC 263626141 OHRHFCZTIOXMFR-UHFFFAOYSA-N 510.536 2.315 50 10 KEGE COc1ccc(N2CCCC2=O)cc1S(=O)(=O)N1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1 1858628902 UBNJKKWNMIIWMO-UHFFFAOYSA-N 504.521 2.236 50 10 KEGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 1866835084 YJXIQGIQOPVUNR-MAUKXSAKSA-N 531.641 2.274 50 10 KEGE O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C/c1cc(Br)c(O)c(Br)c1 27519888 JSWXSUUORLWTFF-BSTJEKOTSA-N 513.142 2.324 50 10 KEGE Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)NN=Cc1ccc(OCc2ccc(F)cc2)cc1 254759635 PRIYBRSFEYIGLM-UHFFFAOYSA-N 505.514 2.310 50 10 KEGE COCCCNC(=O)C(C#N)=Cc1c(N2CCN(Cc3ccccc3)CC2)nc2c(C)cccn2c1=O 2296731409 VGXRNGYTOKOHMV-UHFFFAOYSA-N 500.603 2.385 50 10 KEGE CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(O)c(OCC)c2)C=3C#N)ccc1O 254746184 NAJITTGRNJCTCL-HSZRJFAPSA-N 502.552 2.070 50 10 KEGE O=C(COc1ccc(Br)cc1Br)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 13629329 VBMWURXHIRYQHC-LLVKDONJSA-N 515.158 2.380 50 10 KEGE COc1ccc(/C(C)=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 105437845 WJSKOJORRSMSRY-AZWVMBSWSA-N 556.666 2.299 50 10 KEGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)C[C@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867251995 VUJZLJGWZLKCKW-IAGOWNOFSA-N 516.381 2.173 50 10 KEGE O=C(CCCCCCCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1 105620199 CHOHBVNITQTMLG-UHFFFAOYSA-N 514.495 2.456 50 10 KEGE CC(=O)Nc1ccc([C@H](O)C(=NNC(=O)c2ccncc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 254698637 RRRDLEXNQYLSNU-QFIPXVFZSA-N 501.459 2.465 50 10 KEGE COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)C=C1SC(=O)NC1=O 2041467620 GPUSOGKFHGORRO-UHFFFAOYSA-N 538.567 2.334 50 10 KEGE COc1ccc(CC(=O)NCC(=O)NN=C2C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1 254762530 DQPZUGYTIJCUEW-UHFFFAOYSA-N 500.511 2.150 50 10 KEGE CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cn1C 3944551 QTDSAAJVUBUGHT-UHFFFAOYSA-N 701.620 2.219 50 10 KEGE CC(C)CN1C(=O)C(=NNC(=O)CC(=O)NN=C2C(=O)N(CC(C)C)c3ccccc32)c2ccccc21 254877373 JBZRVEZRPYGXES-UHFFFAOYSA-N 502.575 2.423 50 10 KEGE Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 8809438 HEEZARVOOVFNKH-SLMZUGIISA-N 500.471 2.348 50 10 KEGE O=C(COc1ccc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc1)NC[C@@H]1CCCO1 1084003270 BSTJQPRSUHVEQG-IBGZPJMESA-N 503.353 2.212 50 10 KEGE COc1ccc(O)c(C=NNC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1 1084074499 PDOXRKBIZSORSE-UHFFFAOYSA-N 516.496 2.212 50 10 KEGE C[C@H](C(=O)NNC(=O)CCCS(=O)(=O)c1ccccc1)n1cnc2sc3c(c2c1=O)CCCC3 1865852359 UFGOVOYUWUGZBS-OAHLLOKOSA-N 502.618 2.299 50 10 KEGE COc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@@H](OC2=O)[C@@H]1N4C3=O 257559643 UWWYWUMDYAWTKK-BVUVBSAMSA-N 598.611 2.025 50 10 KEGE Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1 13976303 DMFGXTPWKLAHCR-UHFFFAOYSA-N 507.410 2.255 50 10 KEGE NNC(=O)[C@H]1CC[C@@H](COc2c(I)cc(I)cc2I)O1 154937010 VKWRNSOFQIBPKZ-OIBJUYFYSA-N 613.959 2.417 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc2ccccc2c1 254309540 QIYGMYJICZZSOC-QHCPKHFHSA-N 526.549 2.393 50 10 KEGE CC(C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866642910 AZEKXYMEHDWRMD-IBGZPJMESA-N 521.642 2.368 50 10 KEGE COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)/C=C1/SC(=O)NC1=O 254450911 GPUSOGKFHGORRO-WYKQUYGISA-N 538.567 2.334 50 10 KEGE CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1 254571237 VFYSJSBOWTXBLN-UHFFFAOYSA-N 533.549 2.066 50 10 KEGE CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCC2)c1 2297635246 XTRYDXCHIDDORP-UHFFFAOYSA-N 533.657 2.304 50 10 KEGE CCc1ccc(OCC(=O)NNC(=O)c2ccc(C(=O)NNC(=O)COc3ccc(CC)cc3)cc2)cc1 100063217 ZIRUCIVSQZTCNP-UHFFFAOYSA-N 518.570 2.491 50 10 KEGE CC(=O)NNC(=O)[C@H](C)Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084279280 RLEMOESGAOOJDK-LURJTMIESA-N 521.195 2.129 50 10 KEGE CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(SC#N)cc1 1866593788 LUXBBBCYXNHAML-NRFANRHFSA-N 501.634 2.343 50 10 KEGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)C[C@@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867251994 VUJZLJGWZLKCKW-DLBZAZTESA-N 516.381 2.173 50 10 KEGE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)NNC(=O)[C@H](C)NC(=O)OC(C)(C)C 503984814 VCXCAQNRVZZLPJ-VINCXALASA-N 656.733 2.381 50 10 KEGE biogenic C[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866899695 GJAYFKVHXYFYSZ-GCJKJVERSA-N 527.672 2.326 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OCCC[C@]2(CBr)C1 2358851462 DANRFGHZDLBIJK-DBVUQKKJSA-N 503.390 2.217 50 10 KEGE CCOc1cc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OCC#N)c(OCC)c2)ccc1OCC#N 103750937 LBSOLUMBZUFHQQ-CMNXJCJSSA-N 560.527 2.200 50 10 KEGE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)NNC(=O)[C@H](C)NC(=O)OC(C)(C)C 503984817 VCXCAQNRVZZLPJ-VWVZJIOMSA-N 656.733 2.381 50 10 KEGE biogenic O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)NCCc1ccc(O)cc1 1775955826 IVNQJKGMDQAKHB-DWDWHFOYSA-N 774.041 2.237 50 10 KEGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc(OC(=O)N2CCOCC2)cc1 254311678 WWAMKBQBFPXSPM-UHFFFAOYSA-N 586.613 2.170 50 10 KEGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nc3ccccc3o2)cc1OC 254625466 YWPAMFMBOCHGQJ-UHFFFAOYSA-N 521.519 2.447 50 10 KEGE CC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866654460 GCYWQVLMXJOQNW-VQTJNVASSA-N 521.642 2.368 50 10 KEGE CC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)NC[C@H](O)CNC(=O)c3ccc(B(O)O)cc3)cc2S(=O)(=O)O)C=C1C 197288867 IPLVPBACMPHHTN-MLPPQAHZSA-N 736.678 2.201 50 10 KEGE in-vitro COc1ccc(OC)c(S(=O)(=O)NNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c1 1860770353 FDPOHXUNNZZHRM-UHFFFAOYSA-N 500.558 2.152 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H]2OCCC[C@]2(CBr)C1 2239155004 DANRFGHZDLBIJK-UXPWSPDFSA-N 503.390 2.217 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(OC)c2)cc1Br 14662146 CLVCZWSLOYDVHP-UHFFFAOYSA-N 512.382 2.441 50 10 KEGE O=C(COc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)NCc1ccco1 1084201897 PKIOOUKCIJDSCW-GDLZYMKVSA-N 665.750 2.189 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642558 PGHPOWXGDRKIQP-GGONXZJSSA-N 632.718 2.486 50 10 KEGE CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1 13978610 QUSPVXFKEDVCCZ-UHFFFAOYSA-N 511.354 2.399 50 10 KEGE O=C(NN=Cc1ccccc1F)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084042140 CSXSPHYIZOXPPU-HSZRJFAPSA-N 530.603 2.040 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC1)C[C@H](Br)CO2 2173136123 AEXOBQQIFQSDAH-LIRRHRJNSA-N 503.390 2.359 50 10 KEGE Cc1c(C(=O)NN2CCN(C)CC2)oc2c1C(=NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 1772746503 FPYQBSONBOSVNF-UHFFFAOYSA-N 501.403 2.470 50 10 KEGE CCOC(=O)C1=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OCC)c1 105452961 XXADVACAPIZYOK-GSFLASDGSA-N 549.605 2.109 50 10 KEGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)CI 1880573810 KXLQWNZPNUBFBL-UHFFFAOYSA-N 507.391 2.060 50 10 KEGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)Nc1cccc(C)c1 1080323700 MIMGTCDVXAXUER-HXUWFJFHSA-N 506.971 2.063 50 10 KEGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)CI)C1 2242024542 PUXOCCWGQVWWOL-UHFFFAOYSA-N 519.402 2.155 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)cc1Br 100201819 MODVVNXLLVLJFD-UHFFFAOYSA-N 537.436 2.206 50 10 KEGE CC(C)(C)c1cc(C=NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc(C(C)(C)C)c1O 254294218 MNUKCNOEGKTJKT-UHFFFAOYSA-N 525.614 2.129 50 10 KEGE CN1CCN(S(=O)(=O)c2cccc(C(=O)NC(C)(C)C(=O)Nc3ccc(SC#N)cc3)c2)CC1 1866591544 BBEVXLLHILYTFR-UHFFFAOYSA-N 501.634 2.343 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](CBr)OC2(CCC2)C1 2165751529 HGILZXLYKGSAAK-AUUYWEPGSA-N 503.390 2.359 50 10 KEGE Cc1cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nc(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n1 103601306 IDTQUQPIJHBMGV-DHSUVYDUSA-N 552.529 2.373 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)[C@@H](Br)C1 1990922433 UKFZVMNGYKKCNE-XEZPLFJOSA-N 512.195 2.183 50 10 KEGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCNC(=O)CCSSc1ccccn1 575408834 PWHAYVNCROGOLW-YDHSSHFGSA-N 571.791 2.203 50 10 KEGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])o1 2297709448 BKZVWYPGOOVOAX-UHFFFAOYSA-N 509.468 2.056 50 10 KEGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 82122740 FBTUMDXHSRTGRV-WKBHQTPHSA-N 645.665 2.246 50 10 KEGE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)NNC(=O)[C@@H](C)NC(=O)OC(C)(C)C 503984796 VCXCAQNRVZZLPJ-QCKJJKBASA-N 656.733 2.381 50 10 KEGE biogenic CCOC(=O)c1ccc(N2C(=O)/C(=C/NNC(=O)CN3C(=O)COc4ccccc43)c3ccccc3C2=O)cc1 103004240 FDRIQXPHXNCJKY-PXLXIMEGSA-N 540.532 2.438 50 10 KEGE O=C(CCC(=O)NNC(=S)NC(=O)c1ccccc1I)NCc1ccccc1 12501581 ARUFDHDZWGYGHG-UHFFFAOYSA-N 510.357 2.023 50 10 KEGE Cc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 73273880 YVCREXSZNAUUPX-DEOSSOPVSA-N 526.640 2.209 50 10 KEGE aggregator COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 100314096 JZZLIGXKFPJLNN-INIZCTEOSA-N 549.447 2.159 50 10 KEGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 12569886 HNNCPDKDFFOBIK-UHFFFAOYSA-N 504.565 2.166 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CC[C@H](CBr)O[C@H]2C1 2289349446 JNFWEGWWRWBYHU-ACNBBOPNSA-N 503.390 2.215 50 10 KEGE CCOc1cc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OC(=O)c1cccc(OC)c1 254508523 PZCPLYROZFXXRB-UHFFFAOYSA-N 575.586 2.219 50 10 KEGE O=C1CC[C@H](N2C(=O)c3cccc(NC(=O)COCCOCCOCCOCCOCCOCCCCCCI)c3C2=O)C(=O)N1 1857797503 NPWUUZRWHPEICJ-VWLOTQADSA-N 761.607 2.121 50 10 KEGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(OC)c1 14662994 UQPBKICYJFZYSZ-UHFFFAOYSA-N 512.382 2.441 50 10 KEGE COc1ccc(O)c(/C=N/NC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1 58988253 PDOXRKBIZSORSE-SSDVNMTOSA-N 516.496 2.212 50 10 KEGE C/C(=N\NC(=O)c1ccncc1)c1ccc(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)cc1 104297196 HBGAIBVCUIZKKD-CCVNUDIWSA-N 501.528 2.317 50 10 KEGE COCCNS(=O)(=O)c1ccc(C(C)=NNC(=O)c2ccncc2NS(=O)(=O)c2cccs2)cc1 2297635210 IHEFDDJWLYZIGM-UHFFFAOYSA-N 537.645 2.023 50 10 KEGE COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NN=Cc4ccc(O)cc4)cc1)N(C)CC3)OCO2 254763472 MMVFUTYXAYAFTO-HSZRJFAPSA-N 527.541 2.446 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C[C@]2(CCCO2)C1 2164516116 TZQCWKABODYQCP-VOBQZIQPSA-N 503.390 2.359 50 10 KEGE COC(=O)[C@@H]1O[C@H](OCC(=NNC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 725426209 IEEFPTIZRMYZPU-BBWMHEGFSA-N 763.838 2.490 50 10 KEGE Cc1sc2ncn(CC(=O)NNS(=O)(=O)c3ccc4nc(O)oc4c3)c(=O)c2c1-c1ccccc1 1860770426 HOMBGRGAOQBFID-UHFFFAOYSA-N 511.541 2.290 50 10 KEGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 1866835083 YJXIQGIQOPVUNR-CRAIPNDOSA-N 531.641 2.274 50 10 KEGE OB(O)c1cc(Br)cnc1Nc1cc(I)cc(I)c1 2231667884 OXFDRNKOKCYWML-UHFFFAOYSA-N 544.721 2.477 50 10 KEGE COC(=O)[C@H](I)CNS(=O)(=O)c1cc(Br)ccc1Br 234613876 BAPVRWKUMFRXLW-MRVPVSSYSA-N 526.972 2.467 50 10 KEGE Nn1c(SCCCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084022979 JUVKXEHEVZXZIS-UHFFFAOYSA-N 515.468 2.406 50 10 KEGE CCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1 1083987696 CCWSLBRWAZKPSX-UHFFFAOYSA-N 510.628 2.385 50 10 KEGE CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)NN/C=C1/C=C(OC)C=CC1=O 138018290 YXVOVYQNSASEDD-NXVVXOECSA-N 521.617 2.094 50 10 KEGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)ON2C(=O)CCC2=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504530949 LJOLTXORUZLCQZ-ULSACQNOSA-N 566.604 2.021 50 10 KEGE biogenic C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC2(CCOCC2)[C@H]1CBr 2381137246 GFIVSCLAFCPLKU-APWZRJJASA-N 503.390 2.217 50 10 KEGE N=C1O[C@H](c2ccncc2)[C@@H](NNC(=O)c2cccc([N+](=O)[O-])c2)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1 261493134 ITCBWYHRIUEALF-VVYBWYCSSA-N 518.446 2.036 50 10 KEGE CCCN1C(=O)C(=NNC(=O)CCC(=O)NN=C2C(=O)N(CCC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720077 BLHHUQBGUFKYNO-UHFFFAOYSA-N 548.600 2.338 50 10 KEGE COc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@@H]1N4C3=O 257559645 UWWYWUMDYAWTKK-WLJBJOPCSA-N 598.611 2.025 50 10 KEGE COc1cccc(NC(=O)COc2ccccc2C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1 254615553 OKDRFMCGPRKYQY-UHFFFAOYSA-N 504.499 2.208 50 10 KEGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCNC(=O)CCSSc1ccccn1 575408833 PWHAYVNCROGOLW-SFYKDHMMSA-N 571.791 2.203 50 10 KEGE CC(C)[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1615526398 MMLKKFVAPLGPNQ-WWDWLDGVSA-N 810.818 2.141 50 10 KEGE CCOC(=O)N1CCN(C(=O)CCC(=O)NNc2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1 20286991 VWUOIYDMBZNHMN-UHFFFAOYSA-N 516.562 2.469 50 10 KEGE O=C(NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 101492691 USIGCAQZHSHIRV-UHFFFAOYSA-N 522.478 2.101 50 10 KEGE O=C(NCCNS(=O)(=O)c1c(Cl)cc(B(O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 2255759244 WOMXTGMBXSLFNJ-UHFFFAOYSA-N 535.214 2.490 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1 100141063 CYTJPWOUFIRYEY-UHFFFAOYSA-N 541.367 2.491 50 10 KEGE CC(=O)NNC(=O)[C@@H](C)Sc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCCC2)[nH]1 253568388 LDYLFLBDCAWOEV-HUSFYUSLSA-N 510.628 2.383 50 10 KEGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1CSC1=NCCS1 254844913 PZWVVBUYFICCQJ-UHFFFAOYSA-N 594.595 2.460 50 10 KEGE CC(C)C[C@H](NC(=O)CNC(=O)CCCCCNC(=O)CCSSc1ccccn1)C(=O)ON1C(=O)CCC1=O 1857791808 RUIJWHCWIZXYFJ-IBGZPJMESA-N 595.744 2.143 50 10 KEGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(C3CCN(Cc4ccccc4)CC3)C2)C1 1872960094 BKVRJWNLUGGZND-GOTSBHOMSA-N 504.635 2.276 50 10 KEGE O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cccc(OCCOc2ccccc2)c1 13630266 SGYNJPMVKRLQSR-LJQANCHMSA-N 522.583 2.422 50 10 KEGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NNC(=O)c2ccccc2)n[nH]1 1084475762 MZNQYZCAWNCMGL-UHFFFAOYSA-N 560.644 2.135 50 10 KEGE C[C@@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c(=O)c23)C1 1865851445 BSIKQTNPHIGDRK-HUUCEWRRSA-N 503.625 2.377 50 10 KEGE O=S1(=O)C[C@@H](Br)[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1 2177852597 WMZRPAVEYZPHDB-BDAKNGLRSA-N 512.039 2.050 50 10 KEGE O=C([C@@H]1CC[C@H](F)[C@H](F)[C@@H]1N[C@@H]1CC[C@H](I)C[C@H]1F)N1CC(O)([C@@H]2CCCCN2)C1 642815052 VVDXOBWTCFIKOA-OSMYRYDFSA-N 543.412 2.440 50 10 KEGE C[C@@H](Br)CN1CCCN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)CC1 2176853976 OLJLWEZHXYUWTE-MRXNPFEDSA-N 500.459 2.430 50 10 KEGE COc1ccc(C(C)=NOCC(=O)NN=C2C(=O)N(CN3CCN(C)CC3)c3ccc(Br)cc32)cc1 254765540 SHMYFUARSHHZIB-UHFFFAOYSA-N 557.449 2.270 50 10 KEGE CC(C)N1C(=O)c2ccc(C(=O)NNC(=O)[C@@H](C)n3cnc4sc5c(c4c3=O)CCCC5)cc2C1=O 1865852393 UUKLLLYKCBVSSV-CYBMUJFWSA-N 507.572 2.363 50 10 KEGE COc1ccc(N2CCN(c3ncnc(NNC(=O)Cc4ccc([N+](=O)[O-])cc4)c3[N+](=O)[O-])CC2)cc1 40611239 AWIQKLIQGRINJD-UHFFFAOYSA-N 508.495 2.314 50 10 KEGE COc1ccc(N(CC(=O)NN=Cc2cc(Br)c(OC)c(OC)c2)S(C)(=O)=O)cc1 1084545828 LTRBOXKOSUIBIB-UHFFFAOYSA-N 500.371 2.391 50 10 KEGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNS(=O)(=O)c4ccc5nc(O)oc5c4)c(=O)c23)C1 1860770401 HDKXDOQFKAKRTN-GHMZBOCLSA-N 503.562 2.000 50 10 KEGE COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NNC(=O)c1cc(OC)c(OC)c(OC)c1 2313683291 WQTMPWMVJLUQDU-UHFFFAOYSA-N 500.483 2.326 50 10 KEGE O=C(CN1CCOCC1)NN=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1 1084250231 ZJEJQLJIILZKJV-UHFFFAOYSA-N 523.327 2.381 50 10 KEGE O=C(CCCCC(=O)NNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O 150455581 CZMTWSDHTOOIJF-UHFFFAOYSA-N 714.734 2.117 50 10 KEGE O=C(NN=Cc1ccc(OC2CSC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084479857 CDRDXISSVWAVPI-AREMUKBSSA-N 600.744 2.395 50 10 KEGE COc1ccc(/C=N\NC(=O)CN2CCC(C(=O)N/N=C/c3ccc(OC)cc3OC)CC2)c(OC)c1 20229011 HHULAVDGPFOSQQ-XFPKHNAPSA-N 511.579 2.033 50 10 KEGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)Nc1cccc(C)c1 199503997 MIMGTCDVXAXUER-BUDOKORBSA-N 506.971 2.063 50 10 KEGE Cc1c(C(=O)NCCN2CCOCC2)oc2c1C(=NNC(=O)c1cncc(Br)c1)CCC2 1772747463 OVNJYHPUKPIOLD-UHFFFAOYSA-N 504.385 2.278 50 10 KEGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc2c(c1)OCO2 254292588 AAHZDHBWSRMIGP-UHFFFAOYSA-N 501.507 2.068 50 10 KEGE CC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 254565702 ARIQRVBPBROMQP-UHFFFAOYSA-N 506.537 2.232 50 10 KEGE O=C1CC[C@@H](N2C(=O)c3cccc(NC(=O)COCCOCCOCCOCCOCCOCCCCCCI)c3C2=O)C(=O)N1 1857797502 NPWUUZRWHPEICJ-RUZDIDTESA-N 761.607 2.121 50 10 KEGE COc1ccc(N2CCCC2=O)cc1S(=O)(=O)N1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2F)CC1 1858628468 HSLVZWAXKMKHSD-UHFFFAOYSA-N 522.511 2.375 50 10 KEGE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1Br)c1cc(Br)ccc1I 2121338956 WMEZZGBLDUTBFO-WCBMZHEXSA-N 522.984 2.344 50 10 KEGE CC(C)(C)OC(=O)NCC1(Oc2ncc(Br)cc2B(O)O)CCN(Cc2ccccc2)CC1 2231648021 WCMIDVUKPQYBOH-UHFFFAOYSA-N 520.233 2.462 50 10 KEGE COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1I 12502065 QXZVOJRGSAOKNO-UHFFFAOYSA-N 500.274 2.157 50 10 KEGE Cn1c(=O)nc(O)c2c1nc(SCC(=O)NN=Cc1cccc([N+](=O)[O-])c1)n2CCc1ccccc1 254554940 KHSLDFAWNZJTGN-UHFFFAOYSA-N 507.532 2.229 50 10 KEGE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1Br)c1ccc(I)c(Br)c1 2121329166 IDLLYYFGICDWOO-WCBMZHEXSA-N 522.984 2.344 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](CBr)OC2(CCC2)C1 2165751532 HGILZXLYKGSAAK-LIRRHRJNSA-N 503.390 2.359 50 10 KEGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(I)cc3)C2)C1 1872962428 SVWNGFASWNLVKQ-HOTGVXAUSA-N 533.370 2.421 50 10 KEGE COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 1084154015 NOBGLNZTPKQTHR-UHFFFAOYSA-N 516.496 2.125 50 10 KEGE CC(=O)N(C(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N)cc1 216926957 FZPYOEZOHLATGR-PEZBUJJGSA-N 503.968 2.342 50 10 KEGE COC(=O)COc1c(I)cc(/C=C(\C#N)C(=O)N(C)C)cc1I 1084389420 YYDUGOLEWDLHMO-ONNFQVAWSA-N 540.095 2.443 50 10 KEGE N#C[C@@H](O)[C@H](N)c1cc(I)cc(I)c1I 1952877815 YKETXGYTHJOTAW-VXNVDRBHSA-N 539.880 2.385 50 10 KEGE COCCCNC(=O)C(=O)NN=Cc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 1084585226 YLZZTHDMJQHRQD-UHFFFAOYSA-N 510.469 2.334 50 10 KEGE CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(=O)N(C)C 254415143 QTSVQALGZFVMQR-UHFFFAOYSA-N 502.593 2.101 50 10 KEGE Cn1c(=O)nc(O)c2c1nc(SCC(=O)NN=CC=Cc1ccc([N+](=O)[O-])o1)n2CCc1ccccc1 2297451272 QGGAKGSKFMCVHG-UHFFFAOYSA-N 523.531 2.487 50 10 KEGE COc1cc(C=NNC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)c([N+](=O)[O-])cc1O 1084458432 XDLLOUOTRVJDBX-UHFFFAOYSA-N 522.341 2.286 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC 1860770490 KOQLDFOSHCKKSB-UHFFFAOYSA-N 514.585 2.460 50 10 KEGE CCc1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(CC)cc3)CC2)cc1 100103718 ZIBLKPRDDWEVDV-UHFFFAOYSA-N 524.618 2.370 50 10 KEGE CC1(C)[C@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CC(=O)NN=C1CCCc2c1no[n+]2[O-] 1565517687 QWAOQMRFTHGWGU-QHCPKHFHSA-N 548.560 2.435 50 10 KEGE O=C(NOCCCNS(=O)(=O)c1c(Cl)cccc1B(O)O)OCC1c2ccccc2-c2ccccc21 2267382092 FQTNYWSXXUITGL-UHFFFAOYSA-N 530.795 2.159 50 10 KEGE CCN1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)CCCCCCl)CC3)c2)CC1 22624349 QXMQLIJRMVZNTM-UHFFFAOYSA-N 501.093 2.469 50 10 KEGE O=C(CCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1)NCc1ccccc1 100049172 ORUQLNVEVBYDQZ-UHFFFAOYSA-N 594.713 2.205 50 10 KEGE Cc1nnc(SCC(=O)NNC(=O)c2ccc3cc(C(=O)NNC(=O)CSc4nnc(C)s4)ccc3c2)s1 105335214 IJLAGKMJJSGOES-UHFFFAOYSA-N 588.722 2.266 50 10 KEGE Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc32)cc1 1954498 ICRKOCFIIHMWIT-SLMZUGIISA-N 500.471 2.348 50 10 KEGE COc1ccc(O[C@@H]2O[C@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 504506831 QETVSUSOCBMKSO-MTHXSQLBSA-N 522.288 2.029 50 10 KEGE biogenic C=CCOc1cccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084369793 IRYBLVIVPGVBAH-AREMUKBSSA-N 568.677 2.466 50 10 KEGE OB(O)c1ccnc(Oc2c(I)cc(Cl)cc2I)c1 2231663766 UEWNUKSTMFYLQY-UHFFFAOYSA-N 501.254 2.416 50 10 KEGE Cc1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(C)cc3C)CC2)c(C)c1 100103650 FNVCGYHWBXHXIQ-UHFFFAOYSA-N 524.618 2.479 50 10 KEGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(I)cc3)C2)C1 1872962430 SVWNGFASWNLVKQ-JKSUJKDBSA-N 533.370 2.421 50 10 KEGE Cc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 8682357 YVCREXSZNAUUPX-PSQINSSGSA-N 526.640 2.209 50 10 KEGE COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 58989820 NOBGLNZTPKQTHR-SSDVNMTOSA-N 516.496 2.125 50 10 KEGE Cn1c(=O)nc(O)c2c1nc(SCC(=O)NN=Cc1ccc([N+](=O)[O-])cc1)n2CCc1ccccc1 254402941 LUNPHJNEUSHLQZ-UHFFFAOYSA-N 507.532 2.229 50 10 KEGE Cc1sc2ncn(CC(=O)NNC(=O)c3ccc(CS(C)(=O)=O)cc3)c(=O)c2c1-c1ccccc1 1860769983 OKSITFZTIVFPJG-UHFFFAOYSA-N 510.597 2.439 50 10 KEGE CCOc1cccc(C(NC(=O)CI)NC(=O)CI)c1 100917418 GJWXWNQSYWDGJJ-UHFFFAOYSA-N 502.090 2.186 50 10 KEGE COCCN(/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 216500806 WBSKFRPLBHQEHA-WFEDHWCVSA-N 522.671 2.463 50 10 KEGE COCCNC(=O)C(C#N)=Cc1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O 2296732261 NYFQURFFDGCBCB-UHFFFAOYSA-N 502.575 2.008 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1Br 100314087 SQMPHHGBWYAFAS-KRWDZBQOSA-N 549.447 2.159 50 10 KEGE O=C(CN1CCOCC1)NN=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1 1084627462 CTXZPPRKRIUHIP-UHFFFAOYSA-N 523.327 2.351 50 10 KEGE COCCN(C=C(C#N)C(=O)Nc1ccc(I)cc1C)[C@H]1CCS(=O)(=O)C1 2325406464 NLUFAIVOOFCCHU-INIZCTEOSA-N 503.362 2.081 50 10 KEGE NNC(=O)[C@H]1CC[C@H](COc2c(I)cc(Cl)cc2I)O1 312593939 MFRKXGMDKQRVHR-GMSGAONNSA-N 522.508 2.466 50 10 KEGE COc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc(OC)c1OC 13976307 IWLPIGRUJZICLT-UHFFFAOYSA-N 512.382 2.498 50 10 KEGE COc1ccc(O[C@@H]2O[C@H](CI)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 504506826 QETVSUSOCBMKSO-HVMFNXBNSA-N 522.288 2.029 50 10 KEGE biogenic O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(C3CCN(Cc4ccccc4)CC3)C2)C1 1872960096 BKVRJWNLUGGZND-XZOQPEGZSA-N 504.635 2.276 50 10 KEGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)[C@@H](Br)C1 1990921832 CHKGNFWSDZTVJK-KBPBESRZSA-N 508.232 2.481 50 10 KEGE CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1 1860770561 NLUWJLXXRJLBGJ-UHFFFAOYSA-N 511.585 2.402 50 10 KEGE C/C(NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)=C1/C(=O)NC(=O)SC1=O 606631307 KRCZKGPTGNOYSW-XDHOZWIPSA-N 556.398 2.038 50 10 KEGE Cc1cccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3cccc(C)c3C)CC2)c1C 100187388 QRYAAJRTVDQIKE-UHFFFAOYSA-N 524.618 2.479 50 10 KEGE COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)c([N+](=O)[O-])cc1O 104769648 XDLLOUOTRVJDBX-ODCIPOBUSA-N 522.341 2.286 50 10 KEGE COc1cc(OC)c(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)c(OC)c1 254698791 BMKMATNIWYLUGE-UHFFFAOYSA-N 510.536 2.315 50 10 KEGE CC(C)(C)OC(=O)NCC1(NC(=O)c2scc(B(O)O)c2Cl)CCN(Cc2ccccc2)CC1 2282478677 HJKQUDZKKIOXGL-UHFFFAOYSA-N 507.849 2.371 50 10 KEGE O=C(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 301358902 DTYFNYXAEZDUDQ-HKBOAZHASA-N 553.058 2.232 50 10 KEGE Cc1nc(I)c(I)n1C[C@]1(F)CC[C@H](C(=O)NN)CC1 2178589803 YFQXIZMOODTWCJ-ITWVYHRLSA-N 506.101 2.289 50 10 KEGE CCN(CC)Cc1c(C(=O)NN=Cc2cccc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)nnn1-c1nonc1N 254760264 XPLGFXRRDGKKKT-UHFFFAOYSA-N 562.547 2.274 50 10 KEGE O=C(NN=CC(=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 1084438400 CORYPGVWPXRXIA-UHFFFAOYSA-N 582.398 2.281 50 10 KEGE CCc1cccc(C)c1N1C[C@@H](C(=O)NNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1=O 1865852070 OULAYWSKNVKYAR-KRWDZBQOSA-N 507.616 2.408 50 10 KEGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c3c(c2OC)OCO3)C1 254507604 AHTICCSELNINPN-HNNXBMFYSA-N 528.474 2.355 50 10 KEGE CCOc1ccc(C=NNC(=O)c2nn(C)cc2[N+](=O)[O-])cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 254740719 ZHBCDEBRWMTUNI-MOPGFXCFSA-N 519.562 2.272 50 10 KEGE O=S(=O)(CCCCCl)Nc1c(I)ncnc1I 2008302046 QCDPHSZUDJKWPO-UHFFFAOYSA-N 501.515 2.447 50 10 KEGE C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2)C[C@@H](C)O1 33353537 HUYSWLVAAJUEON-WOJBJXKFSA-N 586.692 2.384 50 10 KEGE COc1ccc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1CSc1nnc(C)s1 254758152 DSQKPMGSXSVSSG-UHFFFAOYSA-N 555.650 2.053 50 10 KEGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2249435699 QZMVHWZFQCGBIS-INIZCTEOSA-N 537.682 2.192 50 10 KEGE CC(=O)NNC(=O)[C@@H](C)Sc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1 253561229 BWUVXSXXNTYLAH-UFAYPUPHSA-N 521.195 2.129 50 10 KEGE CC(C)CS(=O)(=O)c1ccccc1C(=O)NNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 1865851410 BAOFTTPLFLNRMM-UHFFFAOYSA-N 502.618 2.228 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2I)cc1 100141016 FAYDRJKOUISYNH-UHFFFAOYSA-N 527.340 2.182 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)[C@H](Br)C1 1990922434 UKFZVMNGYKKCNE-ZENOOKHLSA-N 512.195 2.183 50 10 KEGE COc1cc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc(OC)c1OC 13999317 VYEARKBNNLFZHG-UHFFFAOYSA-N 503.577 2.304 50 10 KEGE C[C@@H](Br)CN1CCCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)CC1 2176854273 RTYRNWYINCTBPX-QRWLVFNGSA-N 504.422 2.132 50 10 KEGE N=C1O[C@H](c2ccncc2)[C@H](NNC(=O)c2cccc([N+](=O)[O-])c2)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1 261493133 ITCBWYHRIUEALF-OCZUGXETSA-N 518.446 2.036 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1I 12502929 KTLVGLRTUDRTJW-UHFFFAOYSA-N 500.274 2.157 50 10 KEGE CN(C)CCN(/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 216500675 RUOIQJCONXMXII-UNMBHVTJSA-N 535.714 2.378 50 10 KEGE COc1ccc(OC)c(S(=O)(=O)NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c1 1860770305 BUYBEZXYMFVHOG-STQMWFEESA-N 506.606 2.171 50 10 KEGE Cc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)NCc2ccccc2)cc1I 100083474 GRKDYRIMZXHANK-UHFFFAOYSA-N 524.384 2.332 50 10 KEGE COc1cc(C=NNC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)ccc1O 1084319423 NBUWNLJQAVARSB-UHFFFAOYSA-N 516.496 2.212 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254385910 PGHPOWXGDRKIQP-MTSHPMLQSA-N 632.718 2.486 50 10 KEGE COc1cccc(C=NNC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)c1O 1084655895 FAIIBZXJPHGIRZ-UHFFFAOYSA-N 501.437 2.014 50 10 KEGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CI)CCN1C(=O)OC(C)(C)C 1880573523 GRRGPWJVWDMPLO-UHFFFAOYSA-N 505.375 2.414 50 10 KEGE COC(=O)[C@@H]1O[C@H](OCC(=NNC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 725426212 IEEFPTIZRMYZPU-SFNZNSKQSA-N 763.838 2.490 50 10 KEGE O=S1(=O)C[C@@H](Br)[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1 2177852600 WMZRPAVEYZPHDB-RKDXNWHRSA-N 512.039 2.050 50 10 KEGE CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OCC(=O)N(C)C 254438643 CAXGLMPZFLIDOB-UHFFFAOYSA-N 516.620 2.491 50 10 KEGE O=C(C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1)NNC(=O)CCN1CCN(c2ccccc2)CC1 2042445792 LWFCWYDMRBVKGH-UHFFFAOYSA-N 537.642 2.131 50 10 KEGE CCC(=O)NNC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCCC2)[nH]1 253561444 CCWSLBRWAZKPSX-ZVHZXABRSA-N 510.628 2.385 50 10 KEGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)CI 1884167235 AUOBUAVBDYRDJH-UHFFFAOYSA-N 521.418 2.497 50 10 KEGE COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NN=Cc4ccccc4O)cc1)N(C)CC3)OCO2 2297474313 YUGPGEYJJKYSNM-HSZRJFAPSA-N 527.541 2.446 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(CI)CC1 2000531920 FVQWPHFQBRQSKU-GOSISDBHSA-N 508.353 2.488 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)[C@H](Br)C1 1990922432 UKFZVMNGYKKCNE-DVOMOZLQSA-N 512.195 2.183 50 10 KEGE COC(=O)[C@@H](CS(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2258169097 GKDLUTXPHSPWFS-QGZVFWFLSA-N 551.709 2.280 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](Br)C[C@@]2(CCCO2)C1 2164516115 TZQCWKABODYQCP-UAOJZALGSA-N 503.390 2.359 50 10 KEGE COC(=O)COc1c(I)cc(C=C(C#N)C(=O)N(C)C)cc1I 2313568815 YYDUGOLEWDLHMO-UHFFFAOYSA-N 540.095 2.443 50 10 KEGE OB(O)c1cc(Br)cnc1OCc1cc(I)ccc1Br 2367618842 AXQGOPHLSZYSAM-UHFFFAOYSA-N 512.732 2.470 50 10 KEGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1 100203333 NSBNFKVECMSMBI-UHFFFAOYSA-N 527.353 2.097 50 10 KEGE NNC(=O)[C@@H]1CC[C@H](COc2c(I)cc(Cl)cc2I)O1 312593946 MFRKXGMDKQRVHR-XCBNKYQSSA-N 522.508 2.466 50 10 KEGE COc1cc(C(=O)NC(=S)NNC(=O)c2ccccc2I)cc(OC)c1OC 12503655 BOYZRBOYVSUWNT-UHFFFAOYSA-N 515.329 2.266 50 10 KEGE CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@@H]43)C(=O)NCCSS(C)(=O)=O)cccc12 77286350 VGMGNIVELCIONM-ZICYKWEPSA-N 743.012 2.374 50 10 KEGE in-vitro COc1cc(C=NNC(=O)CNC(=O)c2ccco2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 254683532 VIRLSTSDKWGXIL-UHFFFAOYSA-N 511.487 2.413 50 10 KEGE COc1ccc(S(=O)(=O)NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 1860770415 HIUITLFFEZHFNZ-QWHCGFSZSA-N 506.606 2.171 50 10 KEGE COc1cccc(C=NNC(=O)CSc2nnc(SCC(=O)NN=Cc3cccc(OC)c3O)s2)c1O 254287375 ZLBAVZARZQMEJC-UHFFFAOYSA-N 562.655 2.451 50 10 KEGE Cc1sc(C)c(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c1B(O)O 2267420853 YYIZAAOXVFPHMM-UHFFFAOYSA-N 530.433 2.183 50 10 KEGE COc1ccc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1Cn1nnc2ccccc21 254486010 QMBHVYDSCLIZPA-UHFFFAOYSA-N 535.528 2.465 50 10 KEGE COc1ccc2c(c1)/C(=N/NC(=O)CCC(=O)N/N=C1/C(=O)N(C(C)C)c3ccc(OC)cc31)C(=O)N2C(C)C 100870142 KDRJGTKLEOHEFS-IEPGDLOPSA-N 548.600 2.335 50 10 KEGE Cc1c(N(CC(=O)NN=Cc2ccccn2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 254821823 KXXKSSKGYLLIEN-UHFFFAOYSA-N 504.572 2.225 50 10 KEGE O=C1NC(=O)[C@@H](c2cc(I)cc(I)c2)[C@H]1Br 690364271 PKWAZEVKJJJQAP-JGVFFNPUSA-N 505.875 2.399 50 10 KEGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)Nc1cccc(C)c1 199503984 MIMGTCDVXAXUER-OBXYEHHASA-N 506.971 2.063 50 10 KEGE C[C@H](NC(=O)C1=C[C@H](Oc2ccccc2Br)[C@@H](OC(=O)NCCCl)[C@@H](OC(=O)NCCCl)C1)C(N)=O 1616172633 ISMMYGZXHFIKHT-GYIHYUDTSA-N 610.289 2.184 50 10 KEGE O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NNC(=O)c1ccc(I)cc1 1860771094 JHOYACURWMFNFW-UHFFFAOYSA-N 508.341 2.403 50 10 KEGE CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)ON1C(=O)CCC1=O 100480575 VNXDUSJTIMNRBE-SFTDATJTSA-N 557.475 2.156 50 10 KEGE Cc1[nH]c(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c(C)c1C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O 1082989167 NCTXEOHFYIYVSS-UHFFFAOYSA-N 509.435 2.387 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2CC[C@@H](CBr)O[C@@H]2C1 2289349452 JNFWEGWWRWBYHU-ZEWMMAHBSA-N 503.390 2.215 50 10 KEGE CC(C)C[C@H](C(=O)N1CCC[C@@H](C(=O)NNc2ccccn2)C1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873777588 LNHBZTPZPKKVRW-YLJYHZDGSA-N 507.547 2.172 50 10 KEGE COc1ccc(C(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2)cc1I 100078770 OAYCJIPHNWZFQG-UHFFFAOYSA-N 526.356 2.354 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H](CBr)OC2(CCC2)C1 2165751531 HGILZXLYKGSAAK-KUHUBIRLSA-N 503.390 2.359 50 10 KEGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1OCc1ccccc1 254593213 RIHADKLGMDLROB-UHFFFAOYSA-N 561.588 2.005 50 10 KEGE CCOc1cc(C=NNC(=O)C(=O)NCCc2cc(OC)c(OC)c(OC)c2)cc(I)c1O 1084426390 CTVJUIFXJJLRBA-UHFFFAOYSA-N 571.368 2.230 50 10 KEGE N#C/C(=C/c1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 102685484 VTZDGAARGWNQGK-QBOMHBFWSA-N 529.372 2.460 50 10 KEGE C[C@H](C(=O)NNC(=O)CCCN1C(=O)c2ccccc2C1=O)n1cnc2sc3c(c2c1=O)CCCC3 1860771776 HLMABUMAKJLXNG-CQSZACIVSA-N 507.572 2.122 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@H](Br)CBr 1961825886 ZRNSDUNPDZWUFQ-MEBBXXQBSA-N 500.184 2.089 50 10 KEGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccc(S(=O)(=O)O)cc1 216945208 NKLAVDVGLMSETR-YPKPFQOOSA-N 526.980 2.066 50 10 KEGE COc1cc(C=NNC(=O)CSc2nc(C)cc(C)n2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 254869640 QUVSWQJFSKJTAL-QZTJIDSGSA-N 501.609 2.359 50 10 KEGE NNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 504780889 PHHFDLQRWIWLNV-WFIHMLKPSA-N 730.811 2.402 50 10 KEGE in-vitro O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Br)c1ccc(Br)cc1I 2142276343 CHJAWQFCMGNESX-PSASIEDQSA-N 522.984 2.344 50 10 KEGE O=C(NN=Cc1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O)c1ccc([N+](=O)[O-])cc1 3171772 CCNADZUIQRDXDA-UHFFFAOYSA-N 513.499 2.494 50 10 KEGE C[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866899696 GJAYFKVHXYFYSZ-PGRDOPGGSA-N 527.672 2.326 50 10 KEGE CCOc1cc(C(NC(=O)CI)NC(=O)CI)ccc1OC 100916899 VPJNFAYSMCKIOH-UHFFFAOYSA-N 532.116 2.195 50 10 KEGE CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCCN4CCOCC4)c(OCC)c2)C=3C#N)ccc1OCCN1CCOCC1 254450796 GDPZQKPTTQCDGO-DHUJRADRSA-N 728.872 2.081 50 10 KEGE COc1ccccc1N1CCN(C(=O)C(=O)NN=Cc2ccc(OCC(=O)NC3CCCCC3)cc2)CC1 1084160051 OLCVLLYAYAYJQV-UHFFFAOYSA-N 521.618 2.322 50 10 KEGE O=C(CN(CCO)CCO)NN=Cc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1 1772742805 BYHTWVLIROPFBR-UHFFFAOYSA-N 506.788 2.449 50 10 KEGE Cc1nc(I)c(NS(=O)(=O)CI)c(I)n1 1975070046 GIXJZYJKBWNGST-UHFFFAOYSA-N 564.912 2.128 50 10 KEGE CC(C)(CC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423716 KXTOZXVHVSZROT-UHFFFAOYSA-N 543.664 2.154 50 10 KEGE CC[C@@H](C)N1C(=O)c2ccc(C(=O)NNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)cc2C1=O 1865851768 IUSXFPBEJBCARN-CYBMUJFWSA-N 507.572 2.193 50 10 KEGE CCOc1ccc(-c2c(C(=O)NN=Cc3ccc(OC)c(OC)c3OC)nnn2-c2nonc2N)cc1 263632160 GLCWSDBJWOBNCJ-UHFFFAOYSA-N 508.495 2.088 50 10 KEGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCCN(CCCBr)CC1 2366454483 QSMMBSNDZARCOE-FQEVSTJZSA-N 504.422 2.133 50 10 KEGE O=C(CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 1882736102 DTYFNYXAEZDUDQ-NJYVYQBISA-N 553.058 2.232 50 10 KEGE COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 13623570 OTUNPUJSWCOTOO-AWEZNQCLSA-N 505.394 2.142 50 10 KEGE COc1cc(/C=C(/C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OCC(N)=O 98056782 BBMHMNSNOJVJAY-GDNBJRDFSA-N 513.557 2.362 50 10 KEGE NNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 504780888 PHHFDLQRWIWLNV-SHQBLQIYSA-N 730.811 2.402 50 10 KEGE in-vitro COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NCCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 254301760 ZEBPKQZKTDEYJM-UHFFFAOYSA-N 568.652 2.358 50 10 KEGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(S[C@@H](C)C(=O)NNC(=O)C2CCC2)[nH]1 253577425 XBFXVRLPVBQJOW-AEIQVQRHSA-N 552.665 2.010 50 10 KEGE [N-]=[N+]=NCCCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 2080503666 DCOXNPZRTQAPGU-HWBMXIPRSA-N 665.905 2.483 50 10 KEGE COc1cc(C(=O)NN=C[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1I 1084457719 VAAJPJLFXGLCHP-ZDUSSCGKSA-N 522.324 2.080 50 10 KEGE C[C@@H](C(=O)NNC(=O)CCCS(=O)(=O)c1ccccc1)n1cnc2sc3c(c2c1=O)CCCC3 1865852358 UFGOVOYUWUGZBS-HNNXBMFYSA-N 502.618 2.299 50 10 KEGE COc1cccc(/C=N/NC(=O)CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1O 58990094 MLYONEIZNMUROM-SSDVNMTOSA-N 516.496 2.212 50 10 KEGE CC(=O)N(C(=O)C(C#N)=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N)cc1 2324171711 FZPYOEZOHLATGR-UHFFFAOYSA-N 503.968 2.342 50 10 KEGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OCc1cccc(C)c1 254874190 LBYDLJBICDILFH-UHFFFAOYSA-N 561.603 2.115 50 10 KEGE CCNC(=O)/C(C#N)=C\c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O 33713751 VHRZIJBGPKJSGQ-ZHZULCJRSA-N 500.559 2.097 50 10 KEGE COCCNC(=O)/C(C#N)=C\c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O 102863743 NYFQURFFDGCBCB-JZJYNLBNSA-N 502.575 2.008 50 10 KEGE O=C(NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OC[C@H]2CCCO2)c(Br)c1 13630029 KNOQJXIOKUILGE-DOTOQJQBSA-N 506.353 2.410 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br 100201880 CVMCCRPVXDENDS-UHFFFAOYSA-N 527.353 2.097 50 10 KEGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2249448593 QZMVHWZFQCGBIS-MRXNPFEDSA-N 537.682 2.192 50 10 KEGE O=C(NN=Cc1ccc2c(c1)OCO2)NNC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1088693727 XHDVOIVVWTXHFM-UHFFFAOYSA-N 504.594 2.125 50 10 KEGE CC(C)(CC(=O)NCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 725385990 MWNMXWCMPGOUFC-UHFFFAOYSA-N 631.770 2.187 50 10 KEGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)cc1CSC1=NCCS1 254391459 DLEWBWBLLRTXDQ-UHFFFAOYSA-N 556.678 2.327 50 10 KEGE COc1ccc(C=NNC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)cc1CSC1=NCCS1 254498199 MSSTUQDALVEEHA-UHFFFAOYSA-N 556.678 2.327 50 10 KEGE COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)cc(OC)c1OC 12569929 AHAMSURLJYYRIM-UHFFFAOYSA-N 512.382 2.498 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NNC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297642561 PGHPOWXGDRKIQP-VLMVIRELSA-N 632.718 2.486 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 9696150 FRXVJHRFAICKOM-UHFFFAOYSA-N 510.366 2.349 50 10 KEGE O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 13623473 QJZYDUNFAZNWEP-JOCHJYFZSA-N 524.643 2.403 50 10 KEGE Cc1cc2c(c(=O)n1CCCN1CCOCC1)[C@]1(C(=O)N(CC3CC3)c3ccccc31)C(C#N)=C(N)O2 39919042 KPZZXLABHXDJLF-MUUNZHRXSA-N 501.587 2.008 50 10 KEGE Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)n2n1 101475495 KDJNSWFZPPVPAV-UHFFFAOYSA-N 536.040 2.401 50 10 KEGE O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C/c1cc(Br)cc(Br)c1O 1922169 GMFBCMSERIYEMQ-BSTJEKOTSA-N 513.142 2.324 50 10 KEGE CCOc1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC 59465446 QFYDIYZPVWBLHW-BKHCZYBLSA-N 510.507 2.412 50 10 KEGE Cc1cccc(OCC(=O)NCC(=O)NN=C2C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)c1 254820095 VNVRWWFHIQPRHU-UHFFFAOYSA-N 500.511 2.286 50 10 KEGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 1084379592 IDLSWSSISDORSK-UHFFFAOYSA-N 554.625 2.315 50 10 KEGE Cc1cccc(C)c1OCC(=O)NNC(=O)C1CCC(C(=O)NNC(=O)COc2c(C)cccc2C)CC1 100103657 ZAKUNMNQFWNEQY-UHFFFAOYSA-N 524.618 2.479 50 10 KEGE C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O 504326723 UCDRKXWQRLXPTM-FKAHETHHSA-N 540.610 2.004 50 10 KEGE biogenic CC(C)[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 685945273 MMLKKFVAPLGPNQ-VWYPKUQYSA-N 810.818 2.141 50 10 KEGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)c2ccccc2)[nH]1 253569951 MZNQYZCAWNCMGL-JVWAILMASA-N 560.644 2.135 50 10 KEGE C[C@@H]1CCCCN1Cc1c(C(=O)NN=Cc2ccccc2OC(=O)c2ccco2)nnn1-c1nonc1N 254385449 LIQBAYATSNZDTO-OAHLLOKOSA-N 519.522 2.183 50 10 KEGE O=C(/C=C\c1ccc(S(=O)(=O)NCc2ccco2)cc1)NNC(=O)CCN1CCN(c2ccccc2)CC1 102996330 LWFCWYDMRBVKGH-RAXLEYEMSA-N 537.642 2.131 50 10 KEGE O=S(=O)(Nc1c(I)ncnc1I)N1CCC(Br)CC1 2121032503 CEVBOHDERBUXTK-UHFFFAOYSA-N 572.992 2.202 50 10 KEGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1 100141039 ZFBVKFWVGCUSPC-UHFFFAOYSA-N 557.366 2.191 50 10 KEGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1Br 14645308 BSQRUIYCXLUBPQ-UHFFFAOYSA-N 518.430 2.117 50 10 KEGE C[C@@H](Br)CN1CCCN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)CC1 2176854271 RTYRNWYINCTBPX-FOIQADDNSA-N 504.422 2.132 50 10 KEGE Cn1c(O)nc(=O)c2c1nc(SCC(=O)NN=C/C=C\c1ccc([N+](=O)[O-])o1)n2CCc1ccccc1 254483896 QGGAKGSKFMCVHG-DGEJGGPISA-N 523.531 2.487 50 10 KEGE COc1cc(C=C(C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OCC(N)=O 2295650045 BBMHMNSNOJVJAY-UHFFFAOYSA-N 513.557 2.362 50 10 KEGE O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1 100088227 YFGTVJVATOUGIN-UHFFFAOYSA-N 517.745 2.490 50 10 KEGE O=C(N/N=C/CCC/C=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 105636838 ZEJPPGAZFWSIAI-MEGCLRNVSA-N 548.381 2.032 50 10 KEGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(OC)cc2)cc1Br 14662079 CJPXIOCGPFJSLI-UHFFFAOYSA-N 512.382 2.197 50 10 KEGE O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(NCCCN2CCOCC2)c1[N+](=O)[O-] 40623239 UXMNMXRYJYPYBF-UHFFFAOYSA-N 500.343 2.348 50 10 KEGE COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2/C(O)=N/c1ccc(C)cc1C 3769956 QPQRRORTPSPEGZ-VVOOWDFBSA-N 546.605 2.385 50 10 KEGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(S[C@H](C)C(=O)NNC(=O)C2CCC2)[nH]1 253577426 XBFXVRLPVBQJOW-CIRUFVMISA-N 552.665 2.010 50 10 KEGE C/C(=N\NC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)c1c(O)nc(O)sc1=O 606631437 STVHFIZFYXXOGT-KKMKTNMSSA-N 556.398 2.401 50 10 KEGE CCc1cccc(C)c1N1C[C@H](C(=O)NNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1=O 1865852071 OULAYWSKNVKYAR-QGZVFWFLSA-N 507.616 2.408 50 10 KEGE CC(=NNC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 2297635228 RRJCCCVYNVNHJR-UHFFFAOYSA-N 562.699 2.034 50 10 KEGE CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 95544867 PPRGGNQLPSVURC-ZVTSDNJWSA-N 768.956 2.237 50 10 KEGE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3[nH]cnc3C(=O)Nc3ccccn3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530976 PGHPOWXGDRKIQP-WJJWMKSSSA-N 632.718 2.486 50 10 KEGE biogenic CN(C[C@]1(Oc2ncc(Br)cc2B(O)O)CCN(Cc2ccccc2)C1)C(=O)OC(C)(C)C 2231624708 ASUGXJKLJAJAGT-HSZRJFAPSA-N 520.233 2.414 50 10 KEGE O=C(CC[C@@H](C(=O)NNS(=O)(=O)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)NNS(=O)(=O)c1ccccc1 33353179 GEESDBJTBYDUSA-MHZLTWQESA-N 640.680 2.169 50 10 KEGE COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc(C(=O)OC)c1 40594081 RCGNMXLYLWUITC-UHFFFAOYSA-N 511.407 2.367 50 10 KEGE O=C(CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 1882736100 DTYFNYXAEZDUDQ-HBMCJLEFSA-N 553.058 2.232 50 10 KEGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2)C=3C(=O)OC(C)C)cc1 252670652 LGRVBHZFOYUWRS-QFIPXVFZSA-N 503.580 2.306 50 10 KEGE CC(=O)NNC(=O)[C@H](C)Sc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCCC2)[nH]1 253568387 LDYLFLBDCAWOEV-GCMSVZMUSA-N 510.628 2.383 50 10 KEGE COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)/C=C1\SC(=O)NC1=O 254450898 GPUSOGKFHGORRO-OYNWGCRRSA-N 538.567 2.334 50 10 KEGE COC(=O)c1ccc(/C=C(/C#N)C(=O)N2CCN(C(=O)/C(C#N)=C/c3ccc(C(=O)OC)cc3)CC2)cc1 102861783 MXKQXHPVACPRDT-REPVBDINSA-N 512.522 2.445 50 10 KEGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(C(=O)O)cc1 1084087681 BLHRHOHRTOTOBT-UHFFFAOYSA-N 553.353 2.359 50 10 KEGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1 14022062 HFUVDKNPTHUBOP-UHFFFAOYSA-N 515.588 2.220 50 10 KEGE Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCC(=O)NNC(=O)C(F)(F)F 20919379 JCAMMTILSRWLCO-UHFFFAOYSA-N 506.514 2.047 50 10 KEGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC2(CC1)C[C@H](Br)CO2 2173136121 AEXOBQQIFQSDAH-IFXJQAMLSA-N 503.390 2.359 50 10 KEGE Cc1ccc(OCC(=O)NNC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)c(Br)c1 100054013 UHVITYRYHNAYID-UHFFFAOYSA-N 600.264 2.361 50 10 KEGE CC[C@H](C)N1C(=O)c2ccc(C(=O)NNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)cc2C1=O 1865851769 IUSXFPBEJBCARN-ZDUSSCGKSA-N 507.572 2.193 50 10 KEGE