smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](O)c1ccccc1 238757287 IWELVMWDLZUKNP-CCXKUTDRSA-N 495.012 3.393 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccco2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504184955 MYCWFHZIAKFKJN-RSFJKROQSA-N 463.527 3.427 50 1 JGGF biogenic Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4O)c[nH]c3c12 103210053 SFWVRQCPXGYWSI-KTZMUZOWSA-N 451.826 3.416 50 1 JGGF CC1=C(C(=O)NNC(=O)c2ccncc2)[C@H](c2ccccn2)N2C(=N1)Sc1cc([N+](=O)[O-])ccc12 1857558769 ZFQQKJZKXNGSMF-FQEVSTJZSA-N 487.501 3.143 50 1 JGGF Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C#N)ccc2o1 34689203 NGQJIZMPUWIXFI-NRFANRHFSA-N 460.538 3.005 50 1 JGGF C=CCN/C(SCC)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 1911570762 NYOVVGPZFMLQCY-LVZFUZTISA-N 461.569 3.295 50 1 JGGF C[C@H](S[C@@H](C)C(=O)NN/C=C1\C=Nc2ccccc21)C(=O)NN/C=C1\C=Nc2ccccc21 34098214 YJKDYWWWRPHDME-VODRWSMYSA-N 460.563 3.252 50 3 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@H](Cl)[C@@H]1c1cccc([N+](=O)[O-])c1 199894864 YYYNCPFXRNSJGV-MSOLQXFVSA-N 472.845 3.143 50 1 JGGF C[C@@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Cl)[C@H]2C4 195415136 LXUOSZDIZYNUEN-XVFVZYIISA-N 475.925 3.451 50 1 JGGF Cc1c(NS(=O)(=O)c2ccc3nc(CBr)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586972137 HSKOFVISSKBKOA-UHFFFAOYSA-N 476.356 3.056 50 1 JGGF CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1 618009146 AWQILUGRYOSVIM-OAHLLOKOSA-N 452.621 3.218 50 1 JGGF C#CC=CC[C@H](Br)[C@H](C[C@@H]1O[C@H](CC)[C@@H](Br)C[C@H]1O)OC(C)=O 2356803812 XLPAEGWDOHKIEU-HAEOWDPNSA-N 452.183 3.343 50 1 JGGF CC(C)(C)OC(=O)N[C@@H](CCC[C@@H](N)C(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 238809621 XZNZCUSNUDHLKZ-SJORKVTESA-N 467.519 3.233 50 1 JGGF CC(C)C[C@H](NC(=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 504433799 MTOTXNDDEBPXOP-HGQBZRAOSA-N 497.585 3.133 50 1 JGGF biogenic CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1 618009052 QSWKFZFRWBASFK-UHFFFAOYSA-N 479.590 3.497 50 1 JGGF COc1cc2c(cc1OC)[C@](c1cnn(C)c1C)([C@H](Cl)C(=O)c1cnn(C)c1C)N(C)[C@H](C)C2 962623476 KJXVVCYVJZCTAC-ZIHYYHESSA-N 486.016 3.398 50 1 JGGF CCCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O 142783572 JTJDDBVUMGCZJK-RWPZCVJISA-N 476.499 3.272 50 1 JGGF O=C(O)COc1ccccc1/C=N\NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12489192 ONCTYOSVZJYSGN-CFRMEGHHSA-N 487.921 3.368 50 1 JGGF CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl 118930289 XDJSPULNACHEOW-KDVDZVAUSA-N 492.996 3.307 50 1 JGGF COc1cc(/C=N\NC(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 33923805 FDFLHMFRGAUQNQ-CFRMEGHHSA-N 464.434 3.090 50 1 JGGF C#C[C@@H](Br)[C@H]1C[C@@H](O)[C@@H](C[C@@H]2O[C@H](CC)[C@@H](Br)C[C@@H]2Br)O1 85856826 OJOGNQPBRRLKKS-KYLVNKGKSA-N 489.042 3.386 50 1 JGGF C[C@@]1(O)C=C[C@@](OO)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111371 ARVYBBKKJRWAHQ-FCHUYYIVSA-N 463.475 3.338 50 1 JGGF CC(C=O)=C[C@H](C)[C@@H]1CC(C)=CC=CCC[C@H](C(N)=O)[C@@H](O)C=C[C@@H](O)CCCC=CC(=O)O1 2356831411 JOTXFCIMMNUQTI-KEOOTSPTSA-N 473.610 3.472 50 1 JGGF CC1(C)N=C(N)N=C(N)N1c1cccc([C@H](CCCc2ccccc2)CNC(=O)CBr)c1 13446212 DZALQVICYMJCKL-LJQANCHMSA-N 499.457 3.490 50 1 JGGF COc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)N2CCCC2)OCO4)cc(OC)c1OC 45245197 MXNJTOZTFPIYAJ-DNQXCXABSA-N 465.502 3.408 50 1 JGGF COc1cc2c3c(c1)O[C@](C)(c1ccc(N4CCN(C(=O)CCl)CC4)c(F)c1)[C@@H](C2)C3=O 587425803 HSCFRCXUNUYTMW-BXKMTCNYSA-N 458.917 3.385 50 1 JGGF O=C(Cc1cc(=O)oc2cc(O)ccc12)NN=Cc1ccc(N(CCCl)CCCl)cc1 254133973 RALUPMDCOQIOIS-UHFFFAOYSA-N 462.333 3.475 50 3 JGGF CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)cc1 103286790 KBVFSTXGLIYLOB-HNNXBMFYSA-N 498.565 3.249 50 1 JGGF Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c(C(=O)c2ccc(F)cc2)c1 103252821 GTNGGIQZXAWIQN-UHFFFAOYSA-N 474.444 3.312 50 1 JGGF O=C(CCBr)NCC1=Cc2cc(Br)ccc2O[C@@]1(O)C(F)(F)F 473088423 NWGGBMSGAROHLJ-CYBMUJFWSA-N 459.056 3.377 50 1 JGGF CC[C@@]12SS[C@@]3(C(=O)N1C)[C@H](O)[C@@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@H]1N3C2=O 2356425650 HURRRPHPMBYTBV-OEUKQSQOSA-N 478.599 3.078 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 253690050 RWXDZHBVBDQBIF-JFZLIMCYSA-N 499.720 3.071 50 1 JGGF O=C1[C@@H]2Cc3nc[nH]c3[C@@](CCCCl)(c3cccc(C(F)(F)F)c3)N2C(=O)[C@@H]2CCCN12 963206418 OUKXFXRKFVPBIE-XGHQBKJUSA-N 466.891 3.449 50 1 JGGF CN1CCN(c2ccc3nc([C@H](Cc4c[nH]c5ccccc45)NC(=O)CCl)[nH]c3c2)CC1 587009538 KIDMEGBABGVTAB-QFIPXVFZSA-N 450.974 3.435 50 1 JGGF O[C@@H]1[C@@H](CI)O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1O 27879211 YDYFKYFBUSFLFX-DBIOUOCHSA-N 463.486 3.051 50 1 JGGF COc1cc(NC(=O)c2cc(NC(=O)[C@H](C)Br)ccc2O)cc(OC)c1OC 28954520 AEOJYDKQEJHMDQ-JTQLQIEISA-N 453.289 3.392 50 1 JGGF COc1ccc(-c2cs/c(=N/NC(=O)CSc3nncn3C)n2-c2ccccc2)cc1 103241787 BJPOTXHZBVCGMK-NJNXFGOHSA-N 452.565 3.067 50 1 JGGF C[C@@H](c1ccc(CBr)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586972693 AFWJRPZRRBZWBT-INIZCTEOSA-N 471.399 3.360 50 1 JGGF C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)NN/C=C1\C=C(Cl)C=CC1=O 100490850 NYMWGWKTRHKHGQ-XERWBJCMSA-N 471.970 3.290 50 3 JGGF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CBr)(C(=O)NCc2ccccc2)N1 962719046 ZESKYFVUKXUJSP-APWZRJJASA-N 489.263 3.350 50 1 JGGF Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)cc1 17297184 KIYFNBKONQMDDJ-FGOXOWFVSA-N 484.188 3.100 50 1 JGGF C[C@@](CO)(CBr)COC(=O)c1cc(Br)c(N)c(Br)c1 31904946 JQCIIGGKNVESGC-LBPRGKRZSA-N 459.960 3.344 50 1 JGGF C[C@@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Cl)[C@H]2C4 299811636 LXUOSZDIZYNUEN-QDOUELNSSA-N 475.925 3.451 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 618008299 DPSDVJWCJUFCFA-UHFFFAOYSA-N 479.499 3.487 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(-n3cccc3)cc2)C1 618012649 UTBWIIWIWKLRBC-FQEVSTJZSA-N 460.669 3.389 50 1 JGGF NC(=O)CCc1ccc([C@]2(CCl)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962657536 CCXOAPRWMAAANM-JWQCQUIFSA-N 451.954 3.234 50 1 JGGF COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)N/N=C\c3ccc(F)cc3)cn(C3CC3)c12 1911577650 RNTRDKVXJAALBQ-NUJZUDFISA-N 495.530 3.139 50 1 JGGF CCCc1c(O)ccc2c1OC1(CC2=O)[C@H](Br)CS(=O)(=O)C[C@H]1Br 587494365 WPBBENLEQXLDFO-ZIAGYGMSSA-N 482.190 3.004 50 1 JGGF Cc1ccnc2c1CCN[C@@]21c2ccccc2C(=O)[C@@]12C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1 963064624 BHAOBCRVXIQBAN-NSOVKSMOSA-N 466.541 3.329 50 1 JGGF CC1(C)O[C@@H]2[C@H](COP(=O)(c3ccccc3)c3ccccc3)O[C@@]3(COC(C)(C)O3)[C@@H]2O1 2356447838 GOWWJVJDPWAOEL-FBHSLPMESA-N 460.463 3.330 50 1 JGGF CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N 66104163 MWBPTVRPPPPZPG-SFHVURJKSA-N 481.582 3.465 50 1 JGGF C[C@]1(C[C@]2(O)C(=O)N(CCCl)c3ccccc32)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962673678 VELMOACXRRTWGV-GMQQYTKMSA-N 493.991 3.412 50 1 JGGF O=C(CCl)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 1857649300 LFZURZRWRMEQKE-UHFFFAOYSA-N 451.669 3.236 50 1 JGGF C[C@]1(OO)C=C[C@](O)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111210 AAVKTROOPPHNOP-FCHUYYIVSA-N 463.475 3.338 50 1 JGGF CC[C@H](C)[C@H](NC(=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 504326897 CFNIGCYRNHVPFF-XYEBJFBPSA-N 497.585 3.133 50 1 JGGF biogenic CCOc1ccc(-c2nn(C(=O)CCCCC(=O)NN)c(=O)c3ccccc23)cc1OCC 587672416 VPFDOJONDYYREC-UHFFFAOYSA-N 452.511 3.051 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 253690041 RWXDZHBVBDQBIF-HYUPCRSOSA-N 499.720 3.071 50 1 JGGF CO[C@H]1O[C@]23CC[C@H]([C@H]1C(O)=CC=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](OC(C)=O)C[C@H](O)[C@]12C 2356579407 BMTHUNQMCQVNSJ-PVBBECOCSA-N 492.609 3.045 50 1 JGGF N#CC1=C(SCc2cccc(N3CCOCC3)c2)S[C@@H](c2ccc(O)c(O)c2)NC1=O 84620162 OODKERVAZRMWGO-NRFANRHFSA-N 455.561 3.465 50 1 JGGF NS(=O)(=O)c1ccc(N/N=C/c2cc(C(=O)N/N=C\Cc3ccccc3)c3ccccc3n2)cc1 95555432 IBSPQUCNHNZJHR-IGMSCBKUSA-N 486.557 3.287 50 1 JGGF COc1ccc(Cc2nn3c([C@@H](CCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OO 96928711 VARWJHISQMNBCS-APWZRJJASA-N 464.522 3.274 50 1 JGGF C=CCn1c(COc2ccccc2)nnc1S[C@H](C)C(=O)NN/C=C1\C=C(Cl)C=CC1=O 13120254 NYMWGWKTRHKHGQ-WTNDLDAUSA-N 471.970 3.290 50 3 JGGF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)NN)cc3[nH]2)C[C@@H](C)O1 586969617 XUOLIYKADRJQLM-ZIAGYGMSSA-N 463.567 3.016 50 1 JGGF CC(=O)c1ccc2c(c1)[C@@](C)([C@H](Cl)C(=O)N(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619776 HBOVFESGHRROME-JKSBSHDWSA-N 452.935 3.046 50 1 JGGF Cn1ccnc1[C@]1(c2cc(C(=O)NN)cc([N+](=O)[O-])c2)NCCc2cc(-c3ccccc3)ccc21 962674899 ZDYMHYJSQZKDHC-AREMUKBSSA-N 468.517 3.036 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](OC(C)=O)[C@H](C[C@@H](O)[C@H](Br)CC=CCC)O1 2356532375 KVMOABHQTRFULC-VBYGDGQVSA-N 452.183 3.343 50 1 JGGF NCCCOc1c(Br)cc(CCN/C=C2\C(=O)C[C@@H](Cl)C2=O)cc1Br 205707164 YSUUYBFQCKFHFE-CFRMROPGSA-N 494.611 3.105 50 1 JGGF NC(=O)c1cc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O 587537805 KMHYCQFIYYLHNA-AVRDEDQJSA-N 470.275 3.449 50 1 JGGF COCCOC(=O)/C(C#N)=C(/C)NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1 103279305 YWLTYZOZHSQNLW-SSZFMOIBSA-N 451.932 3.461 50 1 JGGF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)C(C=O)=COc2c(Br)cc(Cl)cc21 963489693 HYRKKVYTOINLEZ-JXFKEZNVSA-N 464.699 3.434 50 1 JGGF COc1nc2ccc(Br)cc2cc1[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccncc1 1772655273 QBKWKADRKMXJHC-JKSUJKDBSA-N 461.703 3.237 50 1 JGGF Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 26717884 ZCEIGMROYJJQEA-CGBLZETQSA-N 475.221 3.377 50 1 JGGF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 1772611786 YVJKINLNTNSIIB-MNVTYAKESA-N 497.483 3.178 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@@H]1c1c[nH]c3ccccc13)CCCC2 98084710 FADFPSAYYUNGHN-ROUUACIJSA-N 493.010 3.315 50 1 JGGF CC(C)Cc1ccc([C@H](C)C(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 377841252 RLSCEYNUBQSATL-AWEZNQCLSA-N 476.466 3.465 50 1 JGGF O=C(NC[C@@H](O)CO)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br 71329492 CSYYSOCSELZMEG-SECBINFHSA-N 484.597 3.335 50 1 JGGF CC(C)Cn1c(N)c([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O 587684012 JDMGVVCCQGVHFL-APBUJDDRSA-N 473.774 3.105 50 1 JGGF Cc1nc(-c2cnccn2)sc1[C@]1(CBr)N[C@H](C(=O)O)Cc2cccc(F)c21 962900644 RYWJBKSROWXBTQ-ORAYPTAESA-N 463.332 3.285 50 1 JGGF CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)Cc1cccc2c1CCCC2)c1cccc(F)c1)B(O)O 195463928 KCBVBOJWVDLLIT-RPWUZVMVSA-N 468.378 3.038 50 1 JGGF O=C(NCCCN1CCN(c2ncccn2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1 1857607344 YFIRTELZAMWIHL-UHFFFAOYSA-N 463.561 3.049 50 1 JGGF Cc1ccc(Cn2nnc(C(=O)NN=Cc3cn(-c4ccccc4)nc3-c3ccco3)c2N)cc1 957999554 OCAIOWPBICIUKH-UHFFFAOYSA-N 466.505 3.427 50 1 JGGF CCC[C@H](OC(C)=O)C1=C(Br)[C@](OC)(C(Br)Br)OC1=O 85856289 MSGJXJIOEUCWTA-JVXZTZIISA-N 478.959 3.383 50 1 JGGF Cc1nc(Oc2ccc3c(c2)NC(N)=C(C#N)[C@H]3c2ccccc2C)cc(N2CCN(CCO)CC2)n1 1772572363 WURZMZFJWMQYCN-MHZLTWQESA-N 497.603 3.251 50 1 JGGF C=C1CC[C@@H]2[C@](C)(C[C@@H](Cl)[C@H](Cl)[C@@]2(C)COC(C)=O)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O 238767850 DIGMSECLTNESIH-FYOIPVMASA-N 460.398 3.177 50 1 JGGF CCOC(=O)[C@@H](C)SC(=NC)NNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 1857750765 AMOFJJDTUBYDJT-OAHLLOKOSA-N 483.546 3.130 50 1 JGGF Cc1c(O)ccc2c1[C@]1(CC[C@H](NC(=O)OC(C)(C)C)C[C@H]1Br)N[C@H](C(=O)O)C2 963510126 OOKPJLUZOYRAKM-FWQNXSRISA-N 469.376 3.336 50 1 JGGF CC(C)Cc1ccc([C@@H](C)C(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 377841253 RLSCEYNUBQSATL-CQSZACIVSA-N 476.466 3.465 50 1 JGGF C[C@@H]1CC[C@H]2[C@@H](C)[C@H](c3ccc(CN4CCS(=O)(=O)CC4)n3C)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 49678473 NKUUWCMPSVCGQH-NCKFVDEJSA-N 494.654 3.179 50 1 JGGF O=C(NNc1nc(N2CCc3ccccc3C2)nc(N2CCc3ccccc3C2)n1)c1ccncc1 58502094 GXYAHBDNERQJOD-UHFFFAOYSA-N 478.560 3.149 50 1 JGGF CC(C)(C)OC(=O)N[C@@H](CCC[C@H](N)C(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 238809620 XZNZCUSNUDHLKZ-IRXDYDNUSA-N 467.519 3.233 50 1 JGGF Cc1c2c[n+](CCOCCNC(=O)N(C)N=O)ccc2c(C)c2c1c1cc(O)ccc1n2C 169350006 JPCRSEFYYYQCSA-UHFFFAOYSA-O 450.519 3.434 50 1 JGGF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587837948 AJUSIXIRBDYJAW-QGHHPUGFSA-N 492.208 3.408 50 1 JGGF NS(=O)(=O)c1ccc(CCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1 1772589070 XFYXSFSFAREFLQ-UHFFFAOYSA-N 486.465 3.300 50 1 JGGF C[C@H](C(=O)NNC(=O)NNC(=O)NOCc1ccccc1)c1cccc(Cc2ccccc2)c1 84602577 KCLCPXDKBHAQOS-SFHVURJKSA-N 461.522 3.057 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(O)c(Br)c2)C1 618012400 DYYRSUYYNTVPFC-HNNXBMFYSA-N 490.489 3.066 50 1 JGGF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C(/C)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 1772640473 CQXUWTMVQYUJED-PXDDYHHSSA-N 493.520 3.429 50 1 JGGF COC(=O)C[C@H](Br)[C@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324255 XHSIBQJSYSWVBW-CDXJDZJCSA-N 481.270 3.129 50 1 JGGF NS(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605875 FIGDUCWUDKYAME-WIYYLYMNSA-N 490.331 3.292 50 1 JGGF N#CCSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1 28815460 MNIRNNIUJSQGGD-UHFFFAOYSA-N 482.378 3.156 50 1 JGGF CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1ccc2ccccc2c1)c1cccc(F)c1)B(O)O 195464976 ZIPHYVZZTDSBAU-GOTSBHOMSA-N 450.319 3.383 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C1 618009479 UNPOEDHUNBWGLB-LBPRGKRZSA-N 466.456 3.220 50 1 JGGF CCOC(=O)/C(C#N)=C(\N[C@H](c1ccccc1)P(=O)(OCCOC)OCCOC)SC 103207724 QWJWFJACMCLATN-GHNGSUTGSA-N 472.500 3.455 50 1 JGGF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(C=O)[C@]23O)CC(C)(C)[C@@H]4O)c(C)c1Cl 238742838 LNEWYAZEAYTKQI-UEXMDZLUSA-N 464.942 3.191 50 1 JGGF COc1cc([C@H]2C(C#N)=C(N)Oc3cc4nc(NC(=O)C5CC5)[nH]c4cc32)cc(OC)c1OC 1857653708 SGMWYMMYSQUTIJ-HXUWFJFHSA-N 461.478 3.155 50 1 JGGF CC1=NN(c2cccc(S(=O)(=O)O)c2)[C@]2(C1)[C@H](Cl)C(=O)N2c1nc2ccccc2s1 6009751 ZJNZSDXKKPDZMW-VQIMIIECSA-N 462.940 3.480 50 1 JGGF N#CC1=C(N)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1ccccc1Cl 103208013 ZWDSUMFYUFWPSH-HNNXBMFYSA-N 459.940 3.406 50 1 JGGF COc1cc(OC)c([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2CCCC3)cc1OC 102145537 XYMUMLSBBBAHIP-DEOSSOPVSA-N 496.589 3.486 50 1 JGGF CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1 170144804 LQHCPSWRFCMOCP-UHFFFAOYSA-N 460.032 3.317 50 1 JGGF O[C@@H]1C(NCC[C@@H]2CCCCN2)=NC[C@@H](Cl)N1CCNCc1csc2ccc(Cl)cc12 263621272 YHTGPUXGIBWHPN-RBDMOPTHSA-N 484.497 3.364 50 1 JGGF in-vitro CC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O 85996537 GXXLXFUKTNCGPR-MAOFURFTSA-N 492.626 3.324 50 1 JGGF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCCBr)c1=O 29395313 MQPAVXBVQQJPKW-ZACQAIPSSA-N 472.384 3.403 50 1 JGGF CC(=O)c1ccc2c(c1)[C@]1(C=NN(C(C)C)C(=O)[C@H]1Cl)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625909 DDGVKBOLTPDAJV-IXFSTUDKSA-N 477.945 3.175 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(N)cc4)cccc2-3)cc1 14945688 SUKFBTZUKNWXEF-UHFFFAOYSA-N 468.473 3.345 50 1 JGGF CCNC(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C)c1ccccc1 28529144 GXPZDVZDBQSQKX-JBACZVJFSA-N 493.695 3.404 50 1 JGGF N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc2ccccc2nc1N1CCOCC1 72123160 UBQKNYWMFYMPKR-OAQYLSRUSA-N 452.470 3.396 50 1 JGGF COc1ccc([C@H]2[C@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)cc1 199895054 FQUNHYHXFVZGJZ-OALUTQOASA-N 457.874 3.244 50 1 JGGF ClCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCCl)nn4)O3)O2)nn1 38145429 XSFUCNVHEKMHAP-ZRNYENFQSA-N 457.406 3.008 50 3 JGGF COc1ccc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2ccc(OC)cc2)cc1 13676731 FZOGQGBVIYGCOU-YHARCJFQSA-N 458.518 3.231 50 1 JGGF CCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C 28563023 FKPVAQHODJLXJR-LNLFQRSKSA-N 473.705 3.077 50 1 JGGF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)NN)cc2[nH]1 587140689 IVUSAAFYXXXILF-KRWDZBQOSA-N 453.927 3.025 50 1 JGGF NNC(=O)c1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897232 XMMCIEQMFSJPAO-UHFFFAOYSA-N 461.168 3.131 50 1 JGGF Cc1cc(B(O)O)cc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963023229 SHWAQBHWORIOJZ-ISKFKSNPSA-N 488.736 3.051 50 1 JGGF NCCCOc1c(Br)cc(CCNC=C2C(=O)C[C@@H](Cl)C2=O)cc1Br 2356557070 YSUUYBFQCKFHFE-CQSZACIVSA-N 494.611 3.105 50 1 JGGF CC(C=O)=C[C@H](C)[C@@H]1CC(C)=CC=CCC[C@H](C(N)=O)[C@H](O)C=C[C@@H](O)CCCC=CC(=O)O1 2356831410 JOTXFCIMMNUQTI-BDUWWWMKSA-N 473.610 3.472 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc3c(c2)OCCO3)cc(OC)c1Br 84723811 YLIAXYKCDXRPMU-AZHVYHFMSA-N 465.300 3.075 50 1 JGGF C[C@@H](C(=O)NNC(=O)NNC(=O)NOCc1ccccc1)c1cccc(Cc2ccccc2)c1 84602580 KCLCPXDKBHAQOS-GOSISDBHSA-N 461.522 3.057 50 1 JGGF O=C1CC2(Oc3c1ccc1c3CCCC1)[C@@H](Br)CS(=O)(=O)C[C@@H]2Br 587533596 XYZLNNMNDLQVNO-GJZGRUSLSA-N 478.202 3.225 50 1 JGGF COc1ccc(-c2cc(C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)no2)cc1 618009452 YHRIKKQLORCMLT-UHFFFAOYSA-N 492.667 3.262 50 1 JGGF Cc1cccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)c1 169693252 UNCGHKOJAIRPRK-FJFPVIRJSA-N 484.188 3.100 50 1 JGGF Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1ccc(S(=O)(=O)N(C)C)cc1)O2 587411425 ZRQJEGYHJLRDDT-LJQANCHMSA-N 453.358 3.083 50 1 JGGF COc1cc(OC)cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)c1 95591954 UWPGQQQNGQMRBV-FBCYGCLPSA-N 474.105 3.404 50 1 JGGF C[C@H](Cl)[C@](C)(O)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C 238737071 NXQCCAWGXAFXAK-CQQNQNNWSA-N 494.924 3.016 50 1 JGGF COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 1857633500 XUGOTIGSHVDDLC-MFKUBSTISA-N 463.515 3.277 50 1 JGGF CC[C@@]12SS[C@@]3(C(=O)N1C)[C@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@H]1N3C2=O 2356425653 HURRRPHPMBYTBV-ZHNZJMAESA-N 478.599 3.078 50 1 JGGF CCCC[C@H](Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F 40862548 UBTKULHDFFCRLZ-INIZCTEOSA-N 483.317 3.240 50 1 JGGF Oc1ccc2c3c1O[C@@H]1[C@@H](N(CCCl)CCCl)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 261150430 OSLQQDMGHVQLCH-KMWWZSGLSA-N 467.437 3.105 50 1 JGGF in-vitro COc1ccc(-c2cc(C(=O)N[C@@H](CSSCCN(C)C)C(=O)O)co2)cc1OC 621431762 HGESPXDAHFVYHO-HNNXBMFYSA-N 454.570 3.090 50 1 JGGF COc1ccc(C(=O)NNc2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccccc2)cc1 1772619616 XPBAWTOJNHVFMH-UHFFFAOYSA-N 452.474 3.337 50 1 JGGF NS(=O)(=O)c1ccc(CNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1 1772633837 GXSYMODFTMCJLO-UHFFFAOYSA-N 472.438 3.257 50 1 JGGF COC(=O)Nc1nc2ccc(OCC(=O)N/N=C/c3ccccc3OC(=O)OC)cc2s1 653780806 WGGUDBNXUZGWJV-UFFVCSGVSA-N 458.452 3.149 50 1 JGGF COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(C)c1Cl 14681091 XOGUZUVXPLTDMB-VJCKVCRQSA-N 464.942 3.335 50 1 JGGF endogenous,in-man CCOC(=O)/C(C#N)=C(\N[C@@H](c1ccccc1)P(=O)(OCCOC)OCCOC)SC 103207721 QWJWFJACMCLATN-SELCWUDQSA-N 472.500 3.455 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccccn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 503924626 MAFPMZXFWPXWJT-FSNYMYROSA-N 474.554 3.229 50 1 JGGF biogenic CC[C@H](C)[C@H](NC(=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 504326894 CFNIGCYRNHVPFF-FLFJDQFMSA-N 497.585 3.133 50 1 JGGF biogenic COc1ccc2c(c1)SC1=NC(C)=C(C(=O)NNC(=O)c3ccncc3)[C@H](c3ccccn3)N12 1857613387 YLORDMLUUXTOJD-NRFANRHFSA-N 472.530 3.243 50 1 JGGF O=C1[C@H](Cl)[C@@H](c2cc(Br)cc(Br)c2O)N1n1cnc2ccccc2c1=O 1632111 YIMYRGPQEMTRNW-ZIAGYGMSSA-N 499.546 3.454 50 1 JGGF CCN(CC)c1ccc2oc(=O)c(C(=O)NCc3cn(CCC[P@](=O)(F)OC)nn3)cc2c1 49761823 LOANPEJCMDITAG-MGBGTMOVSA-N 479.449 3.360 50 1 JGGF C/C1=C\[C@@H](O)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@]2(C)O 169317948 LBSJFNZGEMTYDO-KHOXZJKUSA-N 494.660 3.361 50 1 JGGF O=C(CBr)NCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586970570 COTWQWYBCZCCBP-UHFFFAOYSA-N 471.764 3.071 50 1 JGGF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(Cl)cc(C(=O)NN)n1 587864038 BJWHERGMPRLCNG-UHFFFAOYSA-N 453.808 3.308 50 1 JGGF CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)C(=O)N4CCNCC4)cc3)nc12 148960120 WXNZKDGAZFCUPB-SFQUDFHCSA-N 457.538 3.269 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 27767349 RWXDZHBVBDQBIF-PPOPAQIFSA-N 499.720 3.071 50 1 JGGF N#CC1=C(N)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1ccc(Cl)cc1 72116855 PXYCIYZHUQDCIQ-HNNXBMFYSA-N 459.940 3.406 50 1 JGGF COc1ccc2nc(N3CCOCC3)c([C@H]3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2c1 72123574 TWQLNRKWSKQNDR-QFIPXVFZSA-N 482.496 3.405 50 1 JGGF COc1cccc([C@@H]2[C@@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)c1 199895207 XIAZYJPCOHTUCQ-RTBURBONSA-N 457.874 3.244 50 1 JGGF O=C(CCCNc1ccnc2cc(Cl)ccc12)NNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 1911573970 CFCAXNJSMVEEQQ-QFIPXVFZSA-N 476.968 3.424 50 1 JGGF C=C1C[C@H](CC(=O)[C@](C)(CCl)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](OC(C)=O)C[C@H]12 2356332051 ZUJROUFLVVXBEN-QVWFHBJASA-N 464.942 3.304 50 1 JGGF COc1cccc([C@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)C[C@@H]2CCCc3ccccc32)c1 195469241 OPWVOKSRRJPOSK-OPXMRZJTSA-N 480.414 3.296 50 1 JGGF Cc1ccc(Cc2nn(CC(=O)N/N=C/c3ccc[nH]3)c(=O)n2CCc2c[nH]c3ccccc23)cc1 103211161 BSEVBDOXBOJIQR-OCSSWDANSA-N 481.560 3.146 50 1 JGGF C/C(=N\NC(=O)/C(C#N)=C/c1cccc(Br)c1)c1c(O)c2ccc(O)cc2oc1=O 1857593617 SSPFCFMQHWBWOL-YCDNDKDKSA-N 468.263 3.414 50 1 JGGF CC1=NN(c2ccc(S(=O)(=O)O)cc2)[C@]2(C1)[C@@H](Cl)C(=O)N2c1nc2ccccc2s1 6009757 VNLNLDSLLKBJAI-QFBILLFUSA-N 462.940 3.480 50 1 JGGF CC(=O)NCCc1ccc([C@@]2(CCl)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962640856 RIPNMFXZBXEVFX-PZJWPPBQSA-N 470.875 3.345 50 1 JGGF CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)C1 13146642 FYOGNADCOHPXCH-SDPDQUOZSA-N 496.524 3.352 50 1 JGGF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCCBr)c1=O 29395318 MQPAVXBVQQJPKW-BBWFWOEESA-N 472.384 3.403 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169373075 RWXDZHBVBDQBIF-KFVSVXMHSA-N 499.720 3.071 50 1 JGGF O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=S)NC(=O)c1ccccc1 103185316 LFRWVPKJJGXRPM-UHFFFAOYSA-N 488.598 3.362 50 1 JGGF CN(C)CCSSC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccccn1 618008245 VYUZIGCEKSFZPB-SFHVURJKSA-N 486.585 3.458 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc(N(C)C)cc2)cc(OC)c1Br 68198195 JEFDTPLBCSFGAJ-OZNZCJATSA-N 450.333 3.370 50 1 JGGF Cc1ccc2nc(Cl)c(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)cc2c1 103163270 RPRWSUUZDNPJOS-FOKLQQMPSA-N 456.911 3.208 50 1 JGGF COc1cccc([C@H]2[C@@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)c1 199895237 XIAZYJPCOHTUCQ-MOPGFXCFSA-N 457.874 3.244 50 1 JGGF O=C(CCCl)NC[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640118 OCXCUSYSVGMFCV-YLJYHZDGSA-N 456.848 3.173 50 1 JGGF CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C#N)CCCc1ccccc1 96926989 XRPLTDISPBYOIJ-QFIPXVFZSA-N 464.566 3.392 50 1 JGGF C#C[C@@H]1O[C@@H]2C[C@H]1O[C@@H]2[C@@H](Br)[C@@H]1O[C@H](CC)[C@@H](Br)C[C@H]1Br 137409780 OJPOYDBSPUFWBS-LUQGGENOSA-N 487.026 3.403 50 1 JGGF C/C(=N\NC(=O)[C@H](C#N)C(=S)S)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 653874471 AXMHZLTVKKQKTD-XYHOIZSOSA-N 466.997 3.378 50 1 JGGF CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O 149792634 WMRZQHZCGPOVCF-IPPBACCNSA-N 494.489 3.411 50 1 JGGF CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2cc3ccccc3cc2O)C1 618007696 FFQQUVKUJGNLPN-LJQANCHMSA-N 461.653 3.457 50 1 JGGF O=C(COc1ccc2ccc(=O)oc2c1)N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21 1857607635 VNHLETGCKKZPSE-FVDSYPCUSA-N 453.454 3.239 50 1 JGGF COc1ccc(/C=N/NC(=O)[C@@H](OC)c2ccc3c(c2)OCCO3)c(Br)c1OC 84713892 JWSHIHUAQKHAIR-QPHXDFOYSA-N 465.300 3.075 50 1 JGGF N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccc(F)cc12 653708765 SVQKKFWLVKQSLW-MHZLTWQESA-N 496.502 3.461 50 1 JGGF CCn1c([C@H](CCCNC(=N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2cc(OC)ccc21 1857754363 NRZYXWLEISJGAJ-SFHVURJKSA-N 496.999 3.365 50 1 JGGF Oc1ccc2c3c1O[C@@H]1[C@@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 261150431 OSLQQDMGHVQLCH-SOBIFYLYSA-N 467.437 3.105 50 1 JGGF in-vitro Cn1cccc1CN1CCc2sccc2[C@H]1c1ccc(OCc2ccccc2)cc1B(O)O 962372865 KDGUOKAWGIXKSA-AREMUKBSSA-N 458.392 3.493 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc3c(c2)OCCO3)cc(OC)c1Br 84723814 YLIAXYKCDXRPMU-QKXOWGBTSA-N 465.300 3.075 50 1 JGGF O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)c1ccccc1OCc1ccccc1 653726391 NHTDOFJQBGNWTQ-FVDSYPCUSA-N 470.529 3.036 50 1 JGGF CCCN1C(=O)/C(=N\NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2cc(Br)ccc21 64415795 HXIUSCMZMXZACN-XHPQRKPJSA-N 496.365 3.378 50 1 JGGF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(C)=O)CC[C@H]1OO 2356798708 SUFJATWTWJPTJA-YPYCETJPSA-N 454.560 3.265 50 1 JGGF Cc1c2c(nn1CC(=O)N/N=C/c1ccc(Cl)c(Cl)c1)-c1ccccc1S(=O)(=O)N2C 45314944 WYWCEJMACVNAJU-AUEPDCJTSA-N 478.361 3.454 50 1 JGGF O=CC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 2356654030 VDIFGESBHJLSFS-YYGZZXRFSA-N 492.480 3.057 50 1 JGGF CC(=O)OCC(=O)[C@@]1(OO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 2356744953 RLPYBDPXYUMMPL-HJRQPGORSA-N 474.550 3.443 50 1 JGGF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)C(=O)CBr 587537560 HQOARJNCTOJGIQ-RHSMWYFYSA-N 456.086 3.452 50 1 JGGF COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(F)cc3)cc2)o1 1911586840 KFPCCKSCPNCHNG-UHFFFAOYSA-N 468.466 3.175 50 1 JGGF CO[C@H]1OC(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccnc3)ccc2[C@@H]1Cl 27631011 OYNAQLRQGXRVDC-WATLYSKOSA-N 479.920 3.484 50 1 JGGF CN1C(=O)C[C@@H]2CN[C@@](CBr)(C3(NC(=O)C(F)(F)F)CCCC3)c3cccc1c32 963020223 GDNGXSFQDXVFQT-CWTRNNRKSA-N 474.321 3.321 50 1 JGGF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCBr)c1=O 29394962 RPUYPIQWWGGRRM-ARFHVFGLSA-N 458.357 3.013 50 1 JGGF CC(=O)Nc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nn1 587537225 BWHWCLXGSHHPGT-WIYYLYMNSA-N 470.279 3.393 50 1 JGGF CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccc2ccccc2n1)B(O)O 195208096 IWNZVBZMSKDYJW-UIOOFZCWSA-N 483.377 3.272 50 1 JGGF Cc1cc(C)c2ccc(C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)nc2c1O 618008468 GZCLKEXWCWOYKI-UHFFFAOYSA-N 490.695 3.469 50 1 JGGF CCOc1cc(/C=N/NC(=O)[C@H](OC)c2ccc3c(c2)OCCO3)cc(Br)c1OC 84672141 WYOYGJGJDSZYMF-AOOMUMSASA-N 479.327 3.465 50 1 JGGF COc1cccc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cccc(OC)c2)c1 13676728 OZKAKFHCRCUTPY-JFMUQQRKSA-N 458.518 3.231 50 1 JGGF CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(C)=O)C(=O)CCl 136438085 SNXCZGMHXBWIEG-OKEKIMANSA-N 470.965 3.316 50 1 JGGF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)C(=O)CBr 587537561 HQOARJNCTOJGIQ-WMLDXEAASA-N 456.086 3.452 50 1 JGGF NC(=O)c1cc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O 587537806 KMHYCQFIYYLHNA-GCJKJVERSA-N 470.275 3.449 50 1 JGGF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@]3(O)C=C(C=O)[C@@]12O 2356480353 YLRYEAULWVNKHX-CMFFAXKISA-N 450.915 3.032 50 1 JGGF COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(C)c1Cl 14681086 XOGUZUVXPLTDMB-SBWRPUSSSA-N 464.942 3.335 50 1 JGGF endogenous,in-man CCC[C@@H](OC(C)=O)C1=C(Br)[C@@](OC)(C(Br)Br)OC1=O 49881943 MSGJXJIOEUCWTA-KRTXAFLBSA-N 478.959 3.383 50 1 JGGF biogenic Cc1cccc(C[C@H](NC(=O)C[C@@H](NC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)c1 195462253 ZDDYESPFOSQHMA-PKTZIBPZSA-N 464.758 3.249 50 1 JGGF C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@]2(C=O)C(C=O)=C[C@@H](OC(=O)CCC)C[C@H]12 2356767180 SIFNZKURRCNDHK-GNSPOGGMSA-N 460.567 3.500 50 1 JGGF O=C1C(Br)=CC(Br)=C/C1=C\NNC(=O)c1cccc(N2CCCC2=O)c1 13130844 XMERKGRPUNPWHB-ZRDIBKRKSA-N 481.144 3.072 50 3 JGGF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587837947 AJUSIXIRBDYJAW-DYZYQPBXSA-N 492.208 3.408 50 1 JGGF Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)N(CCBr)c3ccccc31)C(C#N)=C(N)O2 98085695 VZHIOWQHUPAENK-QHCPKHFHSA-N 476.334 3.295 50 1 JGGF CC1=C(c2ccc3nc([C@H](Cc4c[nH]c5ccccc45)NC(=O)CCl)[nH]c3c2)NNC(=O)C1 587009616 NNYAGCYOYJKYKD-FQEVSTJZSA-N 462.941 3.439 50 1 JGGF CCOC(=O)[C@H](Cl)[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321719 DXZMRRJFPQHMQJ-JLMWRMLUSA-N 450.846 3.363 50 1 JGGF O=C1N[C@@H]2CC[C@H](Br)C[C@@H]2[C@H](c2ccccc2)[C@H]1CNS(=O)(=O)c1ccccc1 618014675 SPVNMYAUDORLMD-URZNZNTCSA-N 477.424 3.427 50 1 JGGF CC1=C(C(=O)NNC(=O)c2ccncc2)[C@@H](c2ccccn2)N2C(=N1)Sc1cc([N+](=O)[O-])ccc12 1857558770 ZFQQKJZKXNGSMF-HXUWFJFHSA-N 487.501 3.143 50 1 JGGF COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1nc(C)c(Br)c1C 2946020 BOPHUPNYNKZWED-NUGSKGIGSA-N 489.326 3.200 50 1 JGGF Cc1cnc(N2CCSCC2)c(Cn2cc(/C=N/NC(=O)c3ccc(C(F)(F)F)cc3)nn2)c1 299861739 LYJBXEOYHZXNPY-KKMKTNMSSA-N 489.527 3.366 50 1 JGGF Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2O)cc1 6280018 RBZCVQRSGDPGHD-UHFFFAOYSA-N 475.530 3.207 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 13312744 VDIFGESBHJLSFS-HMBNVNLOSA-N 492.480 3.057 50 1 JGGF in-man N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(CCC2)C1(C(F)(F)F)C(F)(F)F 9602057 FNWVULIVCMICKP-UHFFFAOYSA-N 452.380 3.397 50 1 JGGF Cc1nc(-c2cnccn2)sc1[C@@]1(CBr)N[C@H](C(=O)O)Cc2cccc(F)c21 962900639 RYWJBKSROWXBTQ-DJJJIMSYSA-N 463.332 3.285 50 1 JGGF CC[C@]12CCCN3C[C@@H](Br)[C@]4(C(=Nc5ccccc54)[C@](C(=O)OC)([N+](=O)[O-])C1)[C@@H]32 27201330 XIWKEYXVBPAHIC-CRSFFPMXSA-N 462.344 3.241 50 1 JGGF C[C@]1(c2ccc(N3CCOCC3)cc2)CC(c2ccc(N3CCOCC3)cc2)=C(C#N)C(=O)N1 1772622889 HHFMQEWFZUVUQD-HHHXNRCGSA-N 458.562 3.072 50 1 JGGF O=C(O)C[C@@H](NC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(OC(F)(F)F)cc1 29567313 AZKACDCTOIWOHD-MRXNPFEDSA-N 483.447 3.109 50 1 JGGF Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCC(=O)NN 587877275 BVNWUTHSBUWEOA-UHFFFAOYSA-N 499.192 3.143 50 1 JGGF O=C1C(Cl)=C(NC(=O)C(Cl)Cl)[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc21 962904074 NCNLTCADVNPXRM-QKKBWIMNSA-N 483.710 3.235 50 1 JGGF COc1ccccc1N1CCN(CCNCc2ccc(CN3CCCCC3)o2)C1=C(C#N)C#N 36338472 IHXJHOWUVRERPH-UHFFFAOYSA-N 460.582 3.445 50 1 JGGF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 1772575042 KWHRWZXGZIRSQK-IBUSPFOHSA-N 479.493 3.039 50 1 JGGF O=C(N/N=C(\C1=Nc2ccc(Cl)cc2N[C@H]1O)[C@@H](O)/C=C/c1ccccc1)c1ccncc1 102952369 LEKNKTRSTKTQQF-YFUCPINXSA-N 461.909 3.412 50 1 JGGF Cc1c(Sc2ccccc2)n(COCO)c(=O)n(CCCCCCBr)c1=O 29399189 QZKJTLNSMCJCNK-UHFFFAOYSA-N 457.390 3.349 50 1 JGGF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCCBr)c1=O 29395315 MQPAVXBVQQJPKW-BRWVUGGUSA-N 472.384 3.403 50 1 JGGF N#CNC(=N)NCCCn1c(-c2cc3ccccc3s2)c(C2=C(C#N)C(=O)NC2=O)c2ccccc21 34800323 YDZJEODKNRAYMA-UHFFFAOYSA-N 493.552 3.442 50 1 JGGF CCN(CC)c1ccc2oc(=O)c(C(=O)NCc3cn(CCC[P@@](=O)(F)OC)nn3)cc2c1 49761824 LOANPEJCMDITAG-XIFFEERXSA-N 479.449 3.360 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 195338967 KGOCDLACWMBACL-JODOHJQNSA-N 458.551 3.397 50 1 JGGF COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NC(=O)NCCCl)c1cc(=O)c(SC)ccc12 27716894 FAQSLUCFXHPGHW-DJPFJPOOSA-N 481.014 3.469 50 1 JGGF N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1c1cc2ccccc2nc1N1CCOCC1 102076077 VHHMTOPBZXVJHT-OAQYLSRUSA-N 464.481 3.212 50 1 JGGF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C(/C)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 1772640472 CQXUWTMVQYUJED-MAAPNWIXSA-N 493.520 3.429 50 1 JGGF CC1(C)N=C(N)N=C(N)N1c1cccc([C@@H](CCCc2ccccc2)CNC(=O)CBr)c1 13446209 DZALQVICYMJCKL-IBGZPJMESA-N 499.457 3.490 50 1 JGGF C#CC=CC[C@H](Br)[C@H](C[C@@H]1O[C@H](CC)[C@H](Br)C[C@H]1O)OC(C)=O 2356803814 XLPAEGWDOHKIEU-MDOLAMBHSA-N 452.183 3.343 50 1 JGGF COc1cc2c3c(c1)O[C@@](C)(c1ccc(N4CCN(C(=O)CCl)CC4)c(F)c1)[C@@H](C2)C3=O 587425804 HSCFRCXUNUYTMW-XDHUDOTRSA-N 458.917 3.385 50 1 JGGF O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2ccc(I)cc2)cc1 473167313 HNCFJNQVWQJGEC-UHFFFAOYSA-N 480.711 3.419 50 1 JGGF O=C(/C=C/c1ccccc1)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO)NC(=O)C(Cl)Cl 1857644033 VGVFULWJZMWWFM-YIINBFHCSA-N 453.278 3.173 50 1 JGGF CC(=O)OC[C@H](Br)[C@]1(C)CC=C2[C@H](C1)[C@@H](O)C[C@@H]1[C@]2(C)C[C@H](OC(C)=O)[C@H]2C[C@]21CO 145333584 UQVYEAXUIYZUCO-ZZVUKNRKSA-N 499.442 3.377 50 1 JGGF CC(C)CN(NC(=O)c1cccc(-c2cncnc2)c1)c1nc(C#N)ncc1Br 58569173 UCQIYBDXJBTWLW-UHFFFAOYSA-N 452.316 3.375 50 1 JGGF CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(S(C)(=O)=O)nc1)CC2=O 587489532 VDZTZQHXGRTUMO-IBGZPJMESA-N 454.342 3.399 50 1 JGGF CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@H]2c1ccc(F)cc1 103280532 UJNCHAKPWKXYMW-OAQYLSRUSA-N 466.538 3.414 50 1 JGGF O=C(Cc1cc(=O)oc2cc(O)ccc12)NNC(=S)Nc1c2c(nc3ccccc13)CCCC2 299829332 LSJUOQUGCKLCKO-UHFFFAOYSA-N 474.542 3.486 50 1 JGGF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)C(C=O)=COc2c(Br)cc(Cl)cc21 963489824 HYRKKVYTOINLEZ-OXJNMPFZSA-N 464.699 3.434 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@H]1c1ccc(Cl)cc1)CCCC2 98084697 CAZLUZXDQGBYKO-JKSUJKDBSA-N 488.418 3.488 50 1 JGGF O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccncc1)c1ccc(F)cc1 261101145 GIMJASCDJDQTCG-UHFFFAOYSA-N 473.338 3.435 50 1 JGGF Cc1[nH]nc2c1[C@](c1cc(C3CN(S(C)(=O)=O)C3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 1772594344 WSJKLVQFZUXXHH-NRFANRHFSA-N 495.527 3.124 50 1 JGGF O=C(C[C@H](NC(=O)c1cccnc1)c1cccc(Cl)c1)N[C@@H](CC1CCCCC1)B(O)O 195470949 WAQQPCVJRRJCTA-SFTDATJTSA-N 457.767 3.063 50 1 JGGF CC(=O)N[C@@H](CCCN(Cc1ccccc1)C(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 17213374 NLPSZLLIPMXARH-QFIPXVFZSA-N 487.988 3.432 50 1 JGGF CC[C@H](C)[C@H](NC(=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 504326896 CFNIGCYRNHVPFF-LJAZESHRSA-N 497.585 3.133 50 1 JGGF biogenic CC[N+](C)(C)CCCCN[P@](=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl 1857538609 GUVVRPPKXQKONO-PMERELPUSA-N 488.377 3.199 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 1857622608 KGOCDLACWMBACL-MWDDTYHDSA-N 458.551 3.397 50 1 JGGF CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCc2ccccc2)c(NC(=O)CBr)c1 13446204 DICQFXNHQFBHCW-UHFFFAOYSA-N 487.402 3.217 50 1 JGGF COc1ccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)cc1 28349509 RTASODSVSXFSQN-UHFFFAOYSA-N 456.524 3.344 50 1 JGGF O=C(C[C@@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)N[C@@H](Cc1ccccc1F)B(O)O 195462239 SKZINXMRZBVYSH-YADHBBJMSA-N 468.721 3.080 50 1 JGGF COC(=O)c1ccccc1S(=O)(=O)OCC[C@@H]1CCC[C@@H]2CC[C@@]3(C)OO[C@]12[C@@H](OC)O3 101290590 WBJSRNUNMJOVLA-PEYIGDRISA-N 470.540 3.185 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1 618017304 IWOUFVHJGRMARG-UHFFFAOYSA-N 460.065 3.017 50 1 JGGF CC(=O)Nc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587537224 BWHWCLXGSHHPGT-RXVVDRJESA-N 470.279 3.393 50 1 JGGF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CO)C[C@H]3[C@H](OC(C)=O)C[C@@]2(C)C2=CC[C@](C)([C@@H](Br)CO)C[C@H]21 238771636 HKTCVTHSVAMYIY-RCOZCXGLSA-N 499.442 3.377 50 1 JGGF COc1cc2c3c(c1)O[C@@](CNC(=O)CCl)(c1ccccc1Br)[C@@H](C2)C3=O 587414153 TWXPQUHWMPELJZ-XOBRGWDASA-N 450.716 3.456 50 1 JGGF COc1ccc(Cl)cc1C#Cc1cccc(-c2nn(CCC(N)=O)cc2/C=C(/C#N)C(=O)O)c1 587905342 RFTOUWWSDVFIRX-UNOMPAQXSA-N 474.904 3.479 50 1 JGGF COc1ccc(S(=O)(=O)NNC(=O)c2ccc(-c3nnc(-c4ccccc4OC)o3)cc2)cc1 1911570873 ZVGJJYNYWDLRPM-UHFFFAOYSA-N 480.502 3.044 50 1 JGGF O=C(CCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)N/N=C/c1ccccc1[N+](=O)[O-] 103248300 FROIPKWUGCBCST-WGOQTCKBSA-N 466.929 3.459 50 1 JGGF C[C@@]1(CCl)S[C@H]2N(C(=O)C2(Br)Br)[C@H]1C(=O)OCc1ccccc1 169653212 OGTFRILGDMANID-GDLCADMTSA-N 483.609 3.497 50 1 JGGF CC(=O)c1ccc2c(c1)[C@](C)([C@@H](Cl)C(=O)N(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619777 HBOVFESGHRROME-PNLZDCPESA-N 452.935 3.046 50 1 JGGF CO[C@@H]1O[C@]23CC[C@H]([C@@H]1C(O)=CC=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](OC(C)=O)C[C@H](O)[C@]12C 2356579405 BMTHUNQMCQVNSJ-DVUCQRCSSA-N 492.609 3.045 50 1 JGGF COc1cccc([C@]2(CBr)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)n1 962646025 VZJBDPAWPKFUPH-GTNSWQLSSA-N 461.234 3.226 50 1 JGGF C#C[C@H](Br)O[C@@H]1C[C@H](O)[C@H](C[C@H](OC(C)=O)[C@@H](Br)CC=CCC)O1 2356679323 PJTUGLDFGXRFKM-NQLMQOPMSA-N 468.182 3.275 50 1 JGGF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cccc(-c3ccc(B(O)O)cc3)c2)N1 963195079 KWHCSWXVKZFUHZ-NQIIRXRSSA-N 475.659 3.394 50 1 JGGF CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1 44031630 BYFYOMXNNAOSJQ-UHFFFAOYSA-N 462.568 3.257 50 1 JGGF Oc1ccc2c3c1O[C@@H]1[C@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100372066 OSLQQDMGHVQLCH-CGYBZPKUSA-N 467.437 3.105 50 1 JGGF CC1=NN(c2ccc3c(c2)CCC3)C(=O)/C1=C(\C)NNC(=O)N1CCc2cc(C(=O)O)ccc21 64540149 ZVQMLFYTXIMFOF-HYARGMPZSA-N 459.506 3.147 50 1 JGGF in-vivo CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl 253648793 XDJSPULNACHEOW-LKZVUANTSA-N 492.996 3.307 50 1 JGGF COc1cc2c3c(c1)O[C@]1([C@@H](Br)[C@H]4CC[C@]1(CS(=O)(=O)O)C4(C)C)[C@@H](C2)C3=O 587447739 FDUTUZSOTMYFQE-RFBFKHLVSA-N 471.369 3.269 50 1 JGGF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)C(=O)CBr 587537559 HQOARJNCTOJGIQ-PBHICJAKSA-N 456.086 3.452 50 1 JGGF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CCl 13762202 DTMPVVTYJQVXEG-NAWURPBPSA-N 452.035 3.304 50 1 JGGF Cc1nc(-c2cccnc2)sc1C(=O)N1CCC[C@@H](C(=O)NCCSSCCN(C)C)C1 618007888 MDPRBTICOBDXLE-GOSISDBHSA-N 493.724 3.425 50 1 JGGF C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4ccccc4Cl)cn1c23 103290966 WHUSPOAYVQCKEZ-LWABSXGCSA-N 497.958 3.263 50 1 JGGF COc1ccccc1[C@H]1[C@H](Cl)C(=O)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 199895298 JSDOBOGJXLLIKU-OALUTQOASA-N 457.874 3.244 50 1 JGGF Cc1cc(C(=O)NP(=O)(N2C[C@H](C)O[C@@H](C)C2)N2C[C@@H](C)O[C@H](C)C2)c(C)n1C1CC1 17595914 CVZNQQGNUCDXMD-POBIMWKOSA-N 452.536 3.496 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@@H](Cl)[C@H]1c1ccccc1[N+](=O)[O-] 199894900 DLAPQJXEABHXJX-ZWKOTPCHSA-N 472.845 3.143 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2cccc(N(C)C)c2)cc(OC)c1Br 84725203 HSWTVGSLZAMJFE-VVJWVBNBSA-N 450.333 3.370 50 1 JGGF O=C(CCBr)NCC1=Cc2cc(Br)ccc2O[C@]1(O)C(F)(F)F 473088428 NWGGBMSGAROHLJ-ZDUSSCGKSA-N 459.056 3.377 50 1 JGGF C[C@@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl)C(=O)NN 587881385 WPUIKAFJFXPVCJ-GFCCVEGCSA-N 454.741 3.114 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccncc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504064868 IQAVHFGHPQBDFZ-BTOGBJOHSA-N 474.554 3.229 50 1 JGGF biogenic CC(C)C[C@H](NC(=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 504433804 MTOTXNDDEBPXOP-ZWYHSHKCSA-N 497.585 3.133 50 1 JGGF biogenic CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@H]1c1c[nH]c3ccccc13)CCCC2 98084709 FADFPSAYYUNGHN-ZWKOTPCHSA-N 493.010 3.315 50 1 JGGF Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 137897612 ZCEIGMROYJJQEA-JVQBFOHZSA-N 475.221 3.377 50 1 JGGF CCOC[C@H]1CN(C(=S)SSC(=S)N2CCCO[C@@H](COCC)C2)CCCO1 1772601198 LUSSBOFLOZPZGV-HZPDHXFCSA-N 468.732 3.192 50 1 JGGF COc1cccc2c1N1C(=NC(C)=C(C(=O)NNC(=O)c3ccncc3)[C@@H]1c1ccccn1)S2 1857565745 IFVQNEDOPFZVHO-FQEVSTJZSA-N 472.530 3.243 50 1 JGGF CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(N)=O)c1ccccc1F 103217087 XOYGBSIHYKNOKX-MPSQLMGGSA-N 489.506 3.297 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccccn2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 503924623 MAFPMZXFWPXWJT-BTOGBJOHSA-N 474.554 3.229 50 1 JGGF biogenic O=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)B(O)OC2 1911575492 RAVBSJMBJYJGKD-UHFFFAOYSA-O 466.306 3.227 50 1 JGGF COc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)C3CCC(C)CC3)cc2)cc(OC)c1OC 299870278 WACBRHXGDCDTBR-UHFFFAOYSA-N 490.578 3.140 50 1 JGGF C=C1[C@@H](OC(C)=O)C[C@H]2C(=C)C[C@H](CC(=O)[C@](C)(CCl)OC(C)=O)[C@@H]3C(=C)C(=O)O[C@@H]3[C@H]12 2356332048 ZUJROUFLVVXBEN-AAEIMFGRSA-N 464.942 3.304 50 1 JGGF CO[C@@H]1C(=Cc2ccc(OCC=C(C)CC[C@H](O)C(C)(C)O)cc2)NC(O)=C(C)N1OO 2356805626 ADGZPYFMZMFWQW-RBBKRZOGSA-N 450.532 3.294 50 1 JGGF O=C(COc1c(F)cc(C(=O)c2ccc(Cl)cc2)cc1Cl)NNC(=O)c1ccc(=O)oc1 1857769852 CNZNIYWOVGQKRY-UHFFFAOYSA-N 479.247 3.157 50 1 JGGF CC(C)[C@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](O)c1ccccc1 2356448596 IWELVMWDLZUKNP-YMKQFRMDSA-N 495.012 3.393 50 1 JGGF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(C)=O)C(=O)CCl 141026062 PLBJGDJFJYNPLU-RBWIMXSLSA-N 496.959 3.009 50 1 JGGF O=C(C[C@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)N[C@@H](Cc1ccccc1F)B(O)O 195462246 SKZINXMRZBVYSH-VXKWHMMOSA-N 468.721 3.080 50 1 JGGF COc1cc2c(cc1OC)[C@H](c1cc(B(O)O)ccc1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677865 MWGUJVXGTYBINB-DEOSSOPVSA-N 499.294 3.499 50 1 JGGF C[C@H]1[C@@H]2CC[C@@]3(C)OO[C@@]24[C@@H](C[C@H]1O)[C@@H](C)[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)O[C@@H]4O3 653714243 GBRSQJVIVINFLP-RDKSKQJSSA-N 475.494 3.330 50 1 JGGF COc1ccc2c(c1OC)[C@@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)N(C)[C@H](C)C2 962639185 VGEBALGHKJBNMR-SPLOXXLWSA-N 473.060 3.216 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@H]1O 253690027 RWXDZHBVBDQBIF-AKNFDOPSSA-N 499.720 3.071 50 1 JGGF N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(S(N)(=O)=O)cc2)n1 13647775 UKKWKHMQXPFBGW-CAPFRKAQSA-N 450.549 3.189 50 1 JGGF CN(C)Cc1ccc(N[C@@H]2C(=O)[C@H](Cl)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@H]2Cl)cc1 29476652 OHVDCLZKJZBBHY-LRSLUSHPSA-N 477.436 3.438 50 1 JGGF O=CC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 2356654027 VDIFGESBHJLSFS-FICKONGGSA-N 492.480 3.057 50 1 JGGF CC(=O)O[C@@H]1C[C@H](Br)C(C)(C)O[C@]1(C)[C@]1(O)C[C@@H](Br)C(C)(C)C[C@H]1O 2356800823 QHUOFQNCVSNSHQ-YWDLCURTSA-N 486.241 3.315 50 1 JGGF COc1cccc([C@H]2[C@@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O 653707788 RKIIXVQQDJGZAU-CVEARBPZSA-N 465.940 3.353 50 1 JGGF CC[C@@]12SS[C@@]3(C(=O)N1C)[C@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O 2356425652 HURRRPHPMBYTBV-OXEMCWFDSA-N 478.599 3.078 50 1 JGGF CC(C)O[P@@](=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 73407573 XSUOGPUUCNXHAI-HKBQPEDESA-N 450.468 3.162 50 1 JGGF COc1ccc(C2=NO[C@@]3(C2)C(=O)O[C@@H]2O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]3[C@@]25OO4)cc1OC 473152363 TTWOWBKLWHCDRR-JUJSKBDOSA-N 459.495 3.339 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1 618009359 WDOACDVJNJHNQD-UHFFFAOYSA-N 479.590 3.497 50 1 JGGF CCC[C@@H](OC(C)=O)C1=C(Br)[C@](OC)(C(Br)Br)OC1=O 49881911 MSGJXJIOEUCWTA-JMCQJSRRSA-N 478.959 3.383 50 1 JGGF biogenic Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(C(=O)NN)cc3[nH]2)c1C=O 586968458 RQARQSNSURPGOR-UHFFFAOYSA-N 454.943 3.478 50 1 JGGF O=C(NNC(=O)c1cccs1)c1ccc(CNS(=O)(=O)c2cccc(Br)c2)cc1 1857765894 ZZZCHPBDLJOUQC-UHFFFAOYSA-N 494.392 3.064 50 1 JGGF CCOC(=O)C[C@@]1(CBr)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925969 KOYKUQOOGGMEEK-RXVVDRJESA-N 464.312 3.327 50 1 JGGF C[C@](O)(CS(=O)(=O)c1ccc(N=C=S)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 2009279 WSMMMSLHTHCOID-SFHVURJKSA-N 469.466 3.475 50 1 JGGF O=C1[C@@H](Cl)[C@@H](c2cc(Br)cc(Br)c2O)N1n1cnc2ccccc2c1=O 5838665 YIMYRGPQEMTRNW-UONOGXRCSA-N 499.546 3.454 50 1 JGGF C[C@@]1(O)C=C[C@](OO)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111374 ARVYBBKKJRWAHQ-VXKWHMMOSA-N 463.475 3.338 50 1 JGGF COCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 40810517 RBPSKLUSBREDGM-XGQKBEPLSA-N 482.976 3.340 50 1 JGGF Cc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881495 MZLAHRZABDIQSQ-UHFFFAOYSA-N 484.387 3.169 50 1 JGGF CCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2 96928207 UMGZSHIUUXHSJN-NRFANRHFSA-N 450.539 3.146 50 1 JGGF C[C@@H]1CC[C@@H]2[C@@H](C)[C@](C(=O)OCCC(=O)O)(C(F)(F)F)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 169367226 OWNOJBKJHDQJMO-DFVSPNJRSA-N 452.422 3.187 50 1 JGGF NS(=O)(=O)c1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530647 GFZXIHYYFDGOHD-FQEVSTJZSA-N 450.354 3.468 50 1 JGGF NNC(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587008387 VQHHMUMYYQJGHJ-UHFFFAOYSA-N 454.284 3.365 50 1 JGGF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)CCl 2356660307 DKQWJOXMPWRNEH-OOCMXIJFSA-N 472.962 3.253 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br 68198201 YPIBFZQJCQFGFY-IYHCKTHZSA-N 473.327 3.490 50 1 JGGF CC(C)O[P@](=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 73407577 XSUOGPUUCNXHAI-WJOKGBTCSA-N 450.468 3.162 50 1 JGGF C[C@H](c1ccc(CBr)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586972695 AFWJRPZRRBZWBT-MRXNPFEDSA-N 471.399 3.360 50 1 JGGF Cc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(Oc4cc(N5CCN(CCO)CC5)nc(C)n4)ccc32)cc1 1772625299 HQSYWAPWNZYPKA-MHZLTWQESA-N 498.587 3.218 50 1 JGGF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=NNC(N)=O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@]2(C)O 2356694037 UILOSARPFFZCST-DBCURCMJSA-N 486.701 3.342 50 1 JGGF COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NC(=O)CCl)c1cc(=O)c(SC)ccc12 27722447 RRGQNFMMJDJXSA-LUQKVYGDSA-N 451.972 3.286 50 1 JGGF CC(C)(C)c1ccc(OCC(=O)NN)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878661 OJPIKPXDSXBZFR-UHFFFAOYSA-N 462.377 3.370 50 1 JGGF Cc1cccc(C[C@H](NC(=O)C[C@H](NC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)c1 195462258 ZDDYESPFOSQHMA-GOTSBHOMSA-N 464.758 3.249 50 1 JGGF Cc1cn([C@@H]2C[C@@H](N(O)Cc3ccccc3)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O 195766904 BMEUEPIPSAKFEZ-AABGKKOBSA-N 461.635 3.414 50 1 JGGF C[C@]1(OO)C=C[C@@](O)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111214 AAVKTROOPPHNOP-VXKWHMMOSA-N 463.475 3.338 50 1 JGGF CCOc1cc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)ccc1OC 49124676 RDWXMZOLMSSTSN-QHCPKHFHSA-N 494.573 3.046 50 1 JGGF CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)NCCc3ccc(O)cc32)cc1 963344146 ZKZKYWWXIFNPEY-FQEVSTJZSA-N 453.402 3.207 50 1 JGGF CC(C)(C(=O)N[C@@H]1CCN[P@](=O)(N(CCCl)CCCl)O1)c1ccccc1[N+](=O)[O-] 64539498 LAAUYHUSQAFRQO-PEGYKEAPSA-N 467.290 3.212 50 1 JGGF CCOc1ccc(-c2nn(C(=O)CCSCCC(=O)NN)c(=O)c3ccccc23)cc1OCC 587671902 VOJMVPFCWOUGLC-UHFFFAOYSA-N 484.578 3.004 50 1 JGGF CC1=C[C@@H]2[C@H]3C[C@H](C)[C@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 254016475 KGOCDLACWMBACL-RSJRVKFCSA-N 458.551 3.397 50 1 JGGF C=CCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O 142597297 UITOWWSVAFSPDP-RWPZCVJISA-N 474.483 3.048 50 1 JGGF NNC(=O)c1c[nH]c2ccc(C(F)(F)F)cc2c1=Nc1ccc(OCCCN2CCOCC2)cc1 473151839 RMHVWFJQELCYCY-UHFFFAOYSA-N 489.498 3.124 50 1 JGGF CC1(C)[C@H](Cl)C[C@@]23[C@H]4CC(=O)N2C=C[C@@H]2NC(=O)N[C@]21N3c1cc(Br)ccc14 2356787316 URAZCNITQUNTDJ-FDQVYELESA-N 463.763 3.224 50 1 JGGF O=C(C[C@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)N[C@@H](Cc1cccc(F)c1)B(O)O 195464164 WWVKVHAZWBFSTR-VXKWHMMOSA-N 468.721 3.080 50 1 JGGF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12C(C=O)=C(N)Oc1ccc(Cl)cc12 963155258 YQCPLHAEGMYBHD-LHSJRXKWSA-N 477.926 3.048 50 1 JGGF O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)N/N=C/c1ccc(O)c(O)c1 73140590 XPGFOBVAMCSAPV-KTZMUZOWSA-N 454.895 3.340 50 1 JGGF C=C1CC[C@H]2[C@@](C)(COC(C)=O)[C@@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1CC(=O)NC1=O 2356644378 DIGMSECLTNESIH-VSUBUEQOSA-N 460.398 3.177 50 1 JGGF CCN(CC)c1ccc(C(=O)N2CCC[C@@H](C(=O)NCCSSCCN(C)C)C2)cc1 618008131 RYELBQDDOVGPNF-HXUWFJFHSA-N 466.717 3.444 50 1 JGGF COc1cccc([C@@H]2[C@@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O 653707793 RKIIXVQQDJGZAU-HZPDHXFCSA-N 465.940 3.353 50 1 JGGF Cc1cc(C(=O)NP(=O)(N2C[C@H](C)O[C@@H](C)C2)N2C[C@H](C)O[C@@H](C)C2)c(C)n1C1CC1 263621746 CVZNQQGNUCDXMD-XSLAGTTESA-N 452.536 3.496 50 1 JGGF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)NN)cc3[nH]2)C[C@H](C)O1 586969615 XUOLIYKADRJQLM-KBPBESRZSA-N 463.567 3.016 50 1 JGGF COc1cc2c3c(c1)O[C@]1([C@@H]4[C@H]5C(=O)[C@H](Br)[C@@H]6[C@H]5C[C@@H]4[C@H]6[C@H]1Br)[C@@H](C2)C3=O 587416846 FJMXZBFQLWNDKM-SAHPCFJXSA-N 494.179 3.419 50 1 JGGF Cc1cc(B(O)O)cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963023231 SHWAQBHWORIOJZ-UPVQGACJSA-N 488.736 3.051 50 1 JGGF O=C(N/N=C(\C1=Nc2ccc(Cl)cc2N[C@@H]1O)[C@H](O)/C=C/c1ccccc1)c1ccncc1 5809785 LEKNKTRSTKTQQF-JILNFANCSA-N 461.909 3.412 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)CNc2ccc(Cl)cc2)CC1 618009388 WZZRLZWKVOMBAB-UHFFFAOYSA-N 459.081 3.050 50 1 JGGF C[C@H](N)C(=O)NN(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 299833158 JSTCKUHFHSTMQG-OFVILXPXSA-N 499.615 3.357 50 1 JGGF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)NN)cc2[nH]1 587222447 YIORWVYMWXBHDS-GOSISDBHSA-N 467.526 3.256 50 1 JGGF COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@H]2[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]2[C@H]4[C@H]1Br 587416843 FJMXZBFQLWNDKM-IWOBOZNMSA-N 494.179 3.419 50 1 JGGF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NNc1ccccc1 653777859 LDMSIJNNVIQDPB-XJABCFGWSA-N 469.586 3.418 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100570620 OSLQQDMGHVQLCH-PCRSXPRCSA-N 467.437 3.105 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 60027314 OSLQQDMGHVQLCH-QWOVCXDSSA-N 467.437 3.105 50 1 JGGF COc1c(-c2nc3nc(N4CCN(C)CC4)ccc3[nH]2)cc(OC)c2c1nc(CCl)n2C 34172830 VHJOJRXOADTDKN-UHFFFAOYSA-N 455.950 3.019 50 1 JGGF CC1=NN(c2cccc(S(=O)(=O)O)c2)[C@]2(C1)[C@@H](Cl)C(=O)N2c1nc2ccccc2s1 6009753 ZJNZSDXKKPDZMW-QFBILLFUSA-N 462.940 3.480 50 1 JGGF CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C 170069640 AKLZVNSHWYYYBS-YQQAZPJKSA-N 478.555 3.412 50 1 JGGF CC(C)[C@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@@H](O)c1ccccc1 2356448594 IWELVMWDLZUKNP-JFFICBOCSA-N 495.012 3.393 50 1 JGGF COc1ccc(Cc2nc3ccccc3n2CC(=O)NN/C=C2\C=CC(C)=CC2=O)cc1OC 13122480 YFSVAVRWDGWTET-XDJHFCHBSA-N 458.518 3.234 50 3 JGGF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@]23C[C@H]4[C@H](Cl)[C@H](O[C@]4(C)C2)[C@H]31 169342641 LXUOSZDIZYNUEN-XQBVMNPISA-N 475.925 3.451 50 1 JGGF NCCSSCCNC(=O)C1CCN(C(=O)c2cc(F)c(F)c(Cl)c2F)CC1 618007643 JGHCVOKQYBHYPF-UHFFFAOYSA-N 455.955 3.066 50 1 JGGF COc1cc2c3c(c1)O[C@](CBr)(CS(=O)(=O)c1ccc(C)cc1)[C@@H](C2)C3=O 587448641 KUBLCFOWIFNZFQ-OXJNMPFZSA-N 451.338 3.359 50 1 JGGF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CBr)(C(=O)NCc2ccccc2)N1 962719050 ZESKYFVUKXUJSP-QFBILLFUSA-N 489.263 3.350 50 1 JGGF CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Cl)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@H]2Cl)cc1 29476648 OHVDCLZKJZBBHY-ZDNVTZCJSA-N 477.436 3.438 50 1 JGGF COc1cc2cc(C(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)[nH]c2cc1OC 618008666 UHGJCJPFUYWMFS-INIZCTEOSA-N 494.683 3.097 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCCCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504772164 XPEVAAIZVBFUGG-JBYNSPLQSA-N 497.585 3.279 50 1 JGGF biogenic COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C\c3ccc(OC)cc3OC)c2)cc1 33418200 FSHQPVJYBKUELM-IWIPYMOSSA-N 469.519 3.277 50 1 JGGF N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1cc2ccccc2nc1N1CCOCC1 72126127 VHHMTOPBZXVJHT-NRFANRHFSA-N 464.481 3.212 50 1 JGGF CC1=NN(c2ccc3c(c2)CCC3)C(=O)/C1=C(/C)NNC(=O)N1CCc2cc(C(=O)O)ccc21 101366832 ZVQMLFYTXIMFOF-HMAPJEAMSA-N 459.506 3.147 50 1 JGGF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@@H](Cl)[C@@H](O)c1ccccc1 84603211 IWELVMWDLZUKNP-NREVLKKASA-N 495.012 3.393 50 1 JGGF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C(C)(C)NC(=O)CCl)[nH]c4c3)cc2)CC1 587009411 DRNLMMYVPDDFFW-UHFFFAOYSA-N 483.016 3.153 50 1 JGGF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc(B(O)O)cc2)(C2CCCC2)N1 963177667 DHZHZHRIXZCZPN-TZIWHRDSSA-N 467.680 3.071 50 1 JGGF C[C@]1(O)C=C[C@](OO)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111376 ARVYBBKKJRWAHQ-YADHBBJMSA-N 463.475 3.338 50 1 JGGF Cc1ccc(C[C@H](NC(=O)C[C@H](NC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)cc1 195462272 PUHVDVFOHWSYOT-GOTSBHOMSA-N 464.758 3.249 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccc(Cl)cc1)CCCC2 98084698 CAZLUZXDQGBYKO-HOTGVXAUSA-N 488.418 3.488 50 1 JGGF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CBr 13649959 NDZUDMFINCSTRL-CXSFZGCWSA-N 455.364 3.298 50 1 JGGF Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 38155286 ZCEIGMROYJJQEA-OYCUGPKXSA-N 475.221 3.377 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)COc2cccc(Cl)c2)C1 618008786 KGZSYNPRPORGNC-INIZCTEOSA-N 460.065 3.017 50 1 JGGF C[C@]1(C[C@@]2(O)C(=O)N(CCCl)c3ccccc32)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962673703 VELMOACXRRTWGV-VJGNERBWSA-N 493.991 3.412 50 1 JGGF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(CCl)NCCc3ccccc3)O2)c(=O)[nH]c1=O 73196653 RANSEPHGGDGYMD-OYMALDSQSA-N 482.865 3.050 50 1 JGGF COc1cc(C(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC 14953139 OFCBHLPUPDOGOA-UHFFFAOYSA-N 464.522 3.013 50 1 JGGF CC(=O)N[C@@H](CCCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 17213384 ZSKORNXGCDFRGY-QHCPKHFHSA-N 473.017 3.428 50 1 JGGF O=C(CCCC[C@H]1CCSS1)NC[C@@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169373076 RWXDZHBVBDQBIF-HSKCQPAMSA-N 499.720 3.071 50 1 JGGF COc1cc2c(cc1OC)[C@]1(C[C@H]2NC(=O)CCl)NCCc2cnc3c(OC)cccc3c21 963029524 DFWSRVWJJYBCHJ-CJAUYULYSA-N 467.953 3.450 50 1 JGGF Cc1ccc(C(=O)c2cc(C)ccc2OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)cc1 103253554 WJJDLNJEXOLTNQ-UHFFFAOYSA-N 470.481 3.481 50 1 JGGF Cc1ccc(/C=N/NC(=O)[C@@H]2CC3(CN2S(=O)(=O)c2ccc(C)cc2)SCCS3)cc1 653743799 XMBNTZYFMJHWFU-BTVXTAIASA-N 475.661 3.393 50 1 JGGF C/C(=N\NC(=O)c1sc(N)c(C#N)c1N)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 299862881 KGINRXRZUPVMKB-DHRITJCHSA-N 468.564 3.047 50 1 JGGF COc1cc(C[C@@H]2c3cc4c(cc3CCN2CCCl)O[S@@](=O)O4)cc(OC)c1OC 169296615 VUEHKGMNCXJCGM-XHDOVSQSSA-N 453.944 3.443 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@H](Cl)[C@@H]1c1ccccc1[N+](=O)[O-] 199894988 DLAPQJXEABHXJX-MSOLQXFVSA-N 472.845 3.143 50 1 JGGF O=C/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C/Nc1cnc(Br)cn1 587889562 NWNAHVQBDFALHS-XYOKQWHBSA-N 468.138 3.403 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc3cccc(O)c3cc2O)C1 618007853 RMPXDTQEWURWLL-KRWDZBQOSA-N 477.652 3.162 50 1 JGGF Cc1cc(C(=O)N[P@](=O)(N2C[C@H](C)O[C@@H](C)C2)N2C[C@H](C)O[C@H](C)C2)c(C)n1C1CC1 263621745 CVZNQQGNUCDXMD-UGJIQTFQSA-N 452.536 3.496 50 1 JGGF Cc1ccc(-c2cnc(N3CCOCC3)c(Cn3cc(/C=N/NC(=O)c4ccc(F)cc4)nn3)c2)cc1 299859898 IMMVUZHIKPWWAA-OKCVXOCRSA-N 499.550 3.436 50 1 JGGF C=C(C)Cn1c(SCC(=O)NN/C=C2\C(=O)C=Cc3ccccc32)nc2ccccc2c1=O 13125938 KOZPEXDUAIBUIH-MOSHPQCFSA-N 458.543 3.323 50 3 JGGF CCCCOc1cc(B(O)O)cc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962647733 WIULUOFHDAOACT-LSYYVWMOSA-N 456.395 3.382 50 1 JGGF CS(=O)(=O)c1ccc2c(c1)C(=O)c1c-2n(CCCBr)c(=O)c2cc([N+](=O)[O-])ccc12 28711226 NDMSKMPNYLLAMP-UHFFFAOYSA-N 491.319 3.310 50 1 JGGF O=C(CCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)N/N=C/c1ccc([N+](=O)[O-])cc1 103248304 ZHQGFNCXGLBEPF-WGOQTCKBSA-N 466.929 3.459 50 1 JGGF NCCCOc1c(Br)cc(CCN/C=C2\C(=O)C[C@H](Cl)C2=O)cc1Br 205707137 YSUUYBFQCKFHFE-MARXPDLDSA-N 494.611 3.105 50 1 JGGF N#CC1=C(NCC(=O)N2CCCCC2)N(c2ccccc2)C(=O)N2CCCC[C@@H](N3CCCC3)[C@H]12 53276588 QDJSIWUAKQZUKW-NOZRDPDXSA-N 476.625 3.283 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc3ccccc3c2O)CC1 618007565 AHZMNWQLQCDCLH-UHFFFAOYSA-N 461.653 3.457 50 1 JGGF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 1772611787 YVJKINLNTNSIIB-RVWJGDDESA-N 497.483 3.178 50 1 JGGF CC1=NC(=S)N(n2c(CCl)nc3ccccc3c2=O)C(=O)[C@@H]1/N=N/c1ccc(O)cc1 72107745 JYZYYEAUHFPOIH-OIUDPUMTSA-N 454.899 3.217 50 1 JGGF CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(S(N)(=O)=O)cc1)CC2=O 587490020 WGGCSGUFCFNRNY-LJQANCHMSA-N 454.342 3.248 50 1 JGGF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12C(C=O)=C(N)Oc1ccc(Cl)cc12 963155263 YQCPLHAEGMYBHD-SZNDQCEHSA-N 477.926 3.048 50 1 JGGF CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O 1857547703 OIYFPOOZLADOLC-SFTDATJTSA-N 490.196 3.359 50 1 JGGF CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C 195372439 VBKDSPSIBRCRPK-BZZMCLGOSA-N 471.747 3.496 50 1 JGGF Cc1cn([C@H]2C=C[C@H](CO[P@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 26717875 ZCEIGMROYJJQEA-UFWOCRDDSA-N 475.221 3.377 50 1 JGGF COc1cc(C[C@H]2c3cc4c(cc3CCN2CCCl)O[S@@](=O)O4)cc(OC)c1OC 29391059 VUEHKGMNCXJCGM-DFYVNMARSA-N 453.944 3.443 50 1 JGGF O=C(CSc1nnc(NC(=O)C(Cl)Cl)s1)Nc1ccc(Br)cn1 96908515 LVOHNGHMCKTASL-UHFFFAOYSA-N 457.162 3.169 50 1 JGGF CCCc1c(O)ccc2c1OC1(CC2=O)[C@@H](Br)CS(=O)(=O)C[C@@H]1Br 587494364 WPBBENLEQXLDFO-KBPBESRZSA-N 482.190 3.004 50 1 JGGF CC(C)[C@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](O)c1ccccc1 2356448593 IWELVMWDLZUKNP-GLLKGZSRSA-N 495.012 3.393 50 1 JGGF CC(C)C[C@H](NC(=O)C[C@H](NC(=O)C[C@@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O 195464966 REYAHQVQCFRFRY-IGKWTDBASA-N 468.378 3.426 50 1 JGGF COC(=O)Cc1c(CCl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617677 IHFJFYUIKSACQU-UHFFFAOYSA-N 467.887 3.340 50 1 JGGF CC(=O)N[C@H](CCCCN(Cc1ccccc1)C(=O)N(C)N=O)C(=O)NCc1ccccc1 17212492 AXBZTAHDISJXOL-JOCHJYFZSA-N 453.543 3.213 50 1 JGGF CC(C)Cn1c(N)c([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O 587684014 JDMGVVCCQGVHFL-GIGQVBGESA-N 473.774 3.105 50 1 JGGF CCCCOc1cc(B(O)O)cc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962647731 WIULUOFHDAOACT-LBNVMWSVSA-N 456.395 3.382 50 1 JGGF CC(=O)Nc1ccc(/C=C/c2cc(N=C=S)ccc2S(=O)(=O)O)c(S(=O)(=O)O)c1 33822023 JPFIABFQSOJRGG-NSCUHMNNSA-N 454.507 3.043 50 1 JGGF in-vitro O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc(B(O)O)cc2)(C2CCCC2)N1 963177663 DHZHZHRIXZCZPN-PZJWPPBQSA-N 467.680 3.071 50 1 JGGF COc1cccc(NC(=O)Nc2ccc(C(=O)NN=C3C(=O)Nc4ccc(OC)cc43)cc2)c1 1857557315 QZUDUQOBGBREAK-UHFFFAOYSA-N 459.462 3.434 50 1 JGGF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@@H](Cl)[C@H](O)c1ccccc1 84603207 IWELVMWDLZUKNP-BXOKSTTFSA-N 495.012 3.393 50 1 JGGF Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc(Oc4cc(N5CCN(CCO)CC5)nc(C)n4)ccc32)cc1 1772625298 HQSYWAPWNZYPKA-HHHXNRCGSA-N 498.587 3.218 50 1 JGGF CN1CCN(C(=O)Cc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1 13492713 CNUIXOCMLDKREG-JVWAILMASA-N 464.953 3.279 50 1 JGGF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCCBr)c1=O 29395321 MQPAVXBVQQJPKW-GVDBMIGSSA-N 472.384 3.403 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc3c(c2)OCO3)cc(OC)c1Br 84599977 AEPPNNSTMQYOBR-HXKDZRJHSA-N 451.273 3.033 50 1 JGGF Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(N)cc1)c1ccc(Br)cc1 103283917 AFUSGRPTOLBVBL-QJOMJCCJSA-N 457.288 3.279 50 1 JGGF CCOc1cccc2c1nc([C@H](CCCNC(=N)CCl)NC(=O)c1cccc3c1C(=O)NC3)n2C 1857759980 DRFPBVSCRCZTDS-KRWDZBQOSA-N 496.999 3.272 50 1 JGGF CC[C@@]12SS[C@@]3(C(=O)N1C)[C@H](O)[C@@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O 2356425651 HURRRPHPMBYTBV-OQTPVVPFSA-N 478.599 3.078 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1 199894667 AQBIXPMGVCUSHT-ZWKOTPCHSA-N 472.845 3.143 50 1 JGGF CC1(C)O[C@]2(C[C@H]3C(C)(C)[C@@H](Cl)CC[C@]3(C)O)C(=O)c3cc(O)cc(O)c3C(=O)C2=C[C@@H]1O 2356536320 JFLNWCYVXTXVNU-NRYBCHEISA-N 478.969 3.496 50 1 JGGF C=C1[C@@H](OC(C)=O)C[C@H]2C(C)(C)[C@@H](Cl)[C@H](Cl)C[C@]2(C)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O 139808677 UUYRHGFLYNZBNK-PACQXOTKSA-N 460.398 3.175 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc(Br)s2)CC1 618009361 WEYGIGATMZFNJN-UHFFFAOYSA-N 480.519 3.422 50 1 JGGF COc1cccc([C@@H]2[C@@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1O 653707847 XJTWKZPCAUWFMC-QZTJIDSGSA-N 463.899 3.193 50 1 JGGF CN(C)CCNc1cc(-c2ccccc2)c2c(N)c(C(=O)N/N=C/c3cncn3C)sc2n1 71316220 ZHJGRATWVYGUMB-UVHMKAGCSA-N 462.583 3.016 50 1 JGGF O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)c(Br)[nH]1 261103222 GWMXZICXDPPHIP-UHFFFAOYSA-N 463.111 3.079 50 1 JGGF O=c1nc2oc(CCCCCCCCCBr)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 28229187 BOXVYYOGHSHDKK-RCCFBDPRSA-N 457.365 3.298 50 1 JGGF N#CC(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O 36413573 RRLHIEVDUMVEBI-FQEVSTJZSA-N 479.972 3.085 50 1 JGGF N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1cc2ccccc2nc1N1CCOCC1 72123159 UBQKNYWMFYMPKR-NRFANRHFSA-N 452.470 3.396 50 1 JGGF Cc1ccc(N2CCN(c3ccc(/C=N/NC(=O)c4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1 1857654333 BVPOYMRJRPTEGB-MTDXEUNCSA-N 491.617 3.041 50 1 JGGF C#CC=CC[C@H](Br)[C@H](C[C@@H]1O[C@H](CC)[C@@H](Br)C[C@@H]1O)OC(C)=O 2356803813 XLPAEGWDOHKIEU-LTAJLKHCSA-N 452.183 3.343 50 1 JGGF CN(C)c1cc(CO[P@@](N)(=O)N(CCBr)CCBr)sc1[N+](=O)[O-] 26378552 WDAZZONHGHCIDG-JOCHJYFZSA-N 494.146 3.398 50 1 JGGF Cc1c2c(nn1CC(=O)N/N=C/c1ccc(Cl)cc1Cl)-c1ccccc1S(=O)(=O)N2C 45318028 IUAHRTAUWRYPGG-AUEPDCJTSA-N 478.361 3.454 50 1 JGGF Cc1ccc(Cc2nn(CC(=O)N/N=C/c3ccccn3)c(=O)n2CCc2c[nH]c3ccccc23)cc1 103212981 XUKSEOTTWJIZKX-FDAWAROLSA-N 493.571 3.213 50 1 JGGF NNC(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587170408 AZTBFZNUKVDFHP-UHFFFAOYSA-N 459.890 3.427 50 1 JGGF CCOC(=O)[C@H](Cl)[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321722 DXZMRRJFPQHMQJ-LQBOVUBWSA-N 450.846 3.363 50 1 JGGF Cc1cc(N)c2c(c1)C(=O)CC(c1ccc3c(c1)C(=O)OC3=O)(c1ccc3c(c1)C(=O)OC3=O)O2 587412781 OUSSXXZNHZZNJT-UHFFFAOYSA-N 469.405 3.107 50 1 JGGF CS(=O)(=O)Nc1ccc([C@@]2(CCl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962702703 SMKHZBHFCJEQMU-SJLPKXTDSA-N 480.867 3.297 50 1 JGGF COc1cc(/C=N\NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc(OC)c1O 102800477 XPLMPFFMVWODRO-MTJSOVHGSA-N 461.521 3.036 50 1 JGGF C[C@H](NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br)c1ccccc1 17377010 DWFABGMGTSVDRG-GHBWVEJWSA-N 498.215 3.030 50 1 JGGF Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3ccc(C(F)(F)F)cc3)c(=O)c12 49807410 PAWMPOKUZBDBBQ-PPDIBHTLSA-N 469.423 3.453 50 1 JGGF CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1 1857546465 AHRUBNOSAWZOFY-IAERKFLBSA-N 469.549 3.108 50 1 JGGF C=C[C@](C)(CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](OO)C[C@@H]21)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 2356518951 IHFLAUCWVHYTAD-GHJVTDTHSA-N 454.604 3.434 50 1 JGGF N#C/C(=C\c1ccc(O)cc1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)cc1 13676760 XATBUIUVOUOZCK-YHARCJFQSA-N 458.518 3.405 50 1 JGGF C=C[C@](C)(CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](OO)C[C@@H]21)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 2356518950 IHFLAUCWVHYTAD-AZPDLYDXSA-N 454.604 3.434 50 1 JGGF CC1(C)N=C(N)N=C(N)N1c1ccc([C@H](CCCc2ccccc2)CNC(=O)CBr)cc1 13446218 ZGGZXVBPVDAHJA-LJQANCHMSA-N 499.457 3.490 50 1 JGGF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCBr)c1=O 29394957 RPUYPIQWWGGRRM-BZUAXINKSA-N 458.357 3.013 50 1 JGGF CCOC(=O)[C@H](Cl)[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321727 DXZMRRJFPQHMQJ-ZWCUEREDSA-N 450.846 3.363 50 1 JGGF Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(O)cc1)c1ccc(Br)cc1 103283919 XBPATCWTKVXDPF-XLNRJJMWSA-N 458.272 3.402 50 1 JGGF Cc1ccc(OCc2cn(CCOc3ccc(/C=N/NC(=O)c4ccncc4)cc3)nn2)cc1 169346139 JPRDROYWSPIFNO-JVWAILMASA-N 456.506 3.403 50 1 JGGF N#CC1=C(SCc2cccc(N3CCOCC3)c2)S[C@@H](c2cc(O)ccc2O)NC1=O 84620167 BBBSFJMLOSWVDM-NRFANRHFSA-N 455.561 3.465 50 1 JGGF Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4cc([N+](=O)[O-])ccc4O)c[nH]c3c12 103210049 QAOWDGNTVJHTKW-KTZMUZOWSA-N 451.826 3.416 50 1 JGGF CC(C)Cn1c(N)c([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O 587686414 UZTLWXADSNWSSP-APBUJDDRSA-N 473.774 3.105 50 1 JGGF COc1cccc2cc(C(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)oc12 618008137 ZQFCTFLEBTULBE-KRWDZBQOSA-N 465.641 3.353 50 1 JGGF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 587221474 QCXBONFXHCLGRB-PSASIEDQSA-N 460.381 3.044 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)nc2Cl)C1 618008278 WULMVOMNTOSUAG-ZDUSSCGKSA-N 465.472 3.300 50 1 JGGF C#C[C@@H](Br)[C@H]1C[C@@H](O)[C@@H](C[C@H](OC(C)=O)[C@@H](Br)C/C=C/CC)O1 238736838 AHJKPRCXDUDCBX-IQQRUZATSA-N 452.183 3.343 50 1 JGGF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(C(=O)NN)cc5[nH]4)c3n2)cnn1C 587129817 LOGSDWXJTNTPAS-UHFFFAOYSA-N 491.506 3.483 50 1 JGGF COc1ccc(-c2ccc(/C=N\NC(=O)CNC(=O)c3ccc4c(c3)OCO4)o2)cc1Cl 33907980 BEYXCYZBXIQUAR-MRUKODCESA-N 455.854 3.217 50 1 JGGF CC(/C=N/Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1I 1857757069 XMVDGNHLVKZVAK-XOBNHNQQSA-N 451.224 3.403 50 1 JGGF Cc1cccc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)c1 17594891 UNCGHKOJAIRPRK-AMLPJSMRSA-N 484.188 3.100 50 1 JGGF COc1ccc2nc(N3CCOCC3)c([C@H]3C(C#N)=C(N)OC4=C3C(=O)c3ccccc3C4=O)cc2c1 72124980 KVFUTDCRETZWKZ-QFIPXVFZSA-N 494.507 3.221 50 1 JGGF O=C1N[C@@H]2CC[C@H](Br)C[C@@H]2[C@H](c2ccccc2)[C@@H]1CNS(=O)(=O)c1ccccc1 618014673 SPVNMYAUDORLMD-BWUHRYBWSA-N 477.424 3.427 50 1 JGGF CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)B(O)O 195220448 HICUEKGAPUXXJG-ZEQRLZLVSA-N 462.355 3.220 50 1 JGGF Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2F)SCCS3)cc1 653730878 VMTHROHAZTUIPC-QMFLXTPQSA-N 479.624 3.224 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(Br)s2)C1 618008663 UDDIDLPAOGGFPB-ZDUSSCGKSA-N 480.519 3.422 50 1 JGGF COc1cc2c(cc1OC)[C@](c1cnn(C)c1C)([C@@H](Cl)C(=O)c1cnn(C)c1C)N(C)[C@@H](C)C2 962623471 KJXVVCYVJZCTAC-JREXYNDVSA-N 486.016 3.398 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(OC(F)(F)F)ccc2N)C1 618009354 WBSGOVCUOMIBJQ-AWEZNQCLSA-N 494.605 3.079 50 1 JGGF Cc1cc(C(=O)NP(=O)(N2C[C@H](C)O[C@H](C)C2)N2C[C@H](C)O[C@H](C)C2)c(C)n1C1CC1 17595912 CVZNQQGNUCDXMD-USTZCAOPSA-N 452.536 3.496 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(O)cc4)cccc2-3)cc1 591747 QBQOHKFVYIDSIJ-UHFFFAOYSA-N 469.457 3.469 50 1 JGGF O=C1O[C@@H](CN=C=S)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1 45254552 ZCCZHLWDTIOHLM-INIZCTEOSA-N 461.475 3.077 50 1 JGGF Cc1ccnc2c1CCN[C@]21c2ccccc2C(=O)[C@@]12C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1 963064630 BHAOBCRVXIQBAN-WUFINQPMSA-N 466.541 3.329 50 1 JGGF CS(=O)(=O)c1ccc([C@]2(CSC#N)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962978019 QDYRTKHYJZGVSW-BEFAXECRSA-N 472.922 3.078 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1ccc(Cl)cc1)CCCC2 98084699 CAZLUZXDQGBYKO-HZPDHXFCSA-N 488.418 3.488 50 1 JGGF Cc1nc(-c2cccnc2)sc1C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 618007708 MDPRBTICOBDXLE-SFHVURJKSA-N 493.724 3.425 50 1 JGGF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cccc(-c3ccc(B(O)O)cc3)c2)N1 963195120 KWHCSWXVKZFUHZ-WIYYLYMNSA-N 475.659 3.394 50 1 JGGF Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 169336414 ZCEIGMROYJJQEA-RIOYTGPDSA-N 475.221 3.377 50 1 JGGF Cn1c(C(=O)NNC(=S)Nc2ccccc2F)cc(Br)c1Br 28280022 NDOFDZLZXVRYGM-UHFFFAOYSA-N 450.131 3.321 50 1 JGGF CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Cl)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Cl)cc1 29476640 OHVDCLZKJZBBHY-YSFYHYPLSA-N 477.436 3.438 50 1 JGGF CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(N/C=C(\C#N)C(=O)OCC)cc2)cc1 8626728 UTSWQPCQKBMWQD-YTEMWHBBSA-N 494.529 3.284 50 1 JGGF COc1cc(/C=N/NC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)ccc1O 103248320 APUNBEKSLLZHIA-JVWAILMASA-N 467.957 3.265 50 1 JGGF C[C@]1(C[C@@]2(O)C(=O)N(CCCl)c3ccccc32)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962647123 XYGRCFOWMJITIH-RTOPAQNCSA-N 498.885 3.263 50 1 JGGF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C(C=O)=C(N)Oc1ccc(Cl)cc12 963155260 YQCPLHAEGMYBHD-QKKBWIMNSA-N 477.926 3.048 50 1 JGGF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)CCl 2356660305 DKQWJOXMPWRNEH-BVYMYZFFSA-N 472.962 3.253 50 1 JGGF CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N 66157388 AUPZRAAKTGPDLC-KRWDZBQOSA-N 452.540 3.396 50 1 JGGF C#CCN(N=O)C(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 17196936 FGVGFAJZGIGPRM-OAQYLSRUSA-N 466.494 3.131 50 1 JGGF O=C(COc1ccc2ccc(=O)oc2c1)N/N=C1\C(=O)N(Cc2ccccc2F)c2ccccc21 1857540697 RKZATYAOGLDGOV-GNVQSUKOSA-N 471.444 3.378 50 1 JGGF COc1ccc([C@H]2[C@@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)cc1 199895120 FQUNHYHXFVZGJZ-MOPGFXCFSA-N 457.874 3.244 50 1 JGGF COc1cc2c3c(c1)O[C@]1([C@@H]4[C@H]5C(=O)[C@H](Br)[C@H]6[C@H]5C[C@@H]4[C@H]6[C@H]1Br)[C@@H](C2)C3=O 587416845 FJMXZBFQLWNDKM-KQLQFHSESA-N 494.179 3.419 50 1 JGGF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CCl)c1ccc2c(c1)CCN2C=O 963142939 LRQIBDXOWGKQEB-VGSWGCGISA-N 477.970 3.391 50 1 JGGF COC(=O)c1ccc([C@]2(C(Br)Br)c3nn(C)cc3CCN2C)s1 963956356 XDHRHJWSQGVZSC-OAHLLOKOSA-N 463.195 3.116 50 1 JGGF O=C(NNCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 29554340 OKJRPOQBWQMTFK-VWLOTQADSA-N 455.562 3.442 50 1 JGGF CC(C)(C)[Si](C)(C)ON(C(=O)c1ccccc1)[C@@H]1NC(=O)[C@H]1NC(=O)COc1ccccc1 653721776 VUMMYJHBHCGBRQ-SFTDATJTSA-N 469.614 3.085 50 1 JGGF CS(=O)(=O)Nc1ccc([C@@]2(CCl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962702700 SMKHZBHFCJEQMU-FUHWJXTLSA-N 480.867 3.297 50 1 JGGF CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)NCCc3ccc(O)cc32)cc1 963344147 ZKZKYWWXIFNPEY-HXUWFJFHSA-N 453.402 3.207 50 1 JGGF NNC(=O)c1scc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896411 MTASTVTWLINIPY-UHFFFAOYSA-N 461.168 3.131 50 1 JGGF CO[P@@](=O)(F)CCCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1 49757514 NLDSCPRIANOXLQ-SSEXGKCCSA-N 469.479 3.175 50 1 JGGF Oc1ccc2c3c1O[C@@H]1[C@@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169692223 OSLQQDMGHVQLCH-FKSNYVRGSA-N 467.437 3.105 50 1 JGGF CC(=O)O[C@H]1CC=C(C=O)[C@H]2C=C3CC(=O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]12C 40918251 JWYMQYSZUSMKFN-VWAIINNVSA-N 492.524 3.456 50 1 JGGF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCl)c1ccc2c(c1)CCN2C=O 963142936 LRQIBDXOWGKQEB-VGOFRKELSA-N 477.970 3.391 50 1 JGGF CC1(C)O[C@H]2[C@H](O1)[C@H](COP(=O)(c1ccccc1)c1ccccc1)O[C@]21COC(C)(C)O1 2356447840 GOWWJVJDPWAOEL-XARGGIHNSA-N 460.463 3.330 50 1 JGGF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)S(=O)(=O)c1ccccc1 33488713 ZMCHKNNDNNGSJX-YGSBWVKVSA-N 483.590 3.032 50 1 JGGF NS(=O)(=O)c1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530651 GFZXIHYYFDGOHD-HXUWFJFHSA-N 450.354 3.468 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccccc2OC(F)(F)F)C1 618009492 YXSQMFLUAGUDQP-HNNXBMFYSA-N 479.590 3.497 50 1 JGGF O=C(CCCC[C@H]1CCSS1)NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169373078 RWXDZHBVBDQBIF-PADIWAFPSA-N 499.720 3.071 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc(-n3ccnc3)cc2)cc(OC)c1Br 84687702 UNEOMBUGHOKKJA-VWXZLZIGSA-N 473.327 3.490 50 1 JGGF CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc3cccnc3n2)cc1-n1c(C)ccc1C 208938425 IHSLFYNDYBIHAE-CCVNUDIWSA-N 485.500 3.479 50 1 JGGF CCOC(=O)[C@H](C)SC(=NC)NNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 1857750764 AMOFJJDTUBYDJT-HNNXBMFYSA-N 483.546 3.130 50 1 JGGF O=C(N/N=C/c1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 40893057 CFDUYWNRGKVQDY-DOZBRYHWSA-N 486.391 3.489 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(O)cc4O)cccc2-3)cc1 14945684 XKCYSUHMKZRHEL-UHFFFAOYSA-N 485.456 3.174 50 1 JGGF N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Cl)cc1 1772623583 HVNCCCDHMTYUJZ-OAQYLSRUSA-N 477.904 3.154 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc3c(c2)OCO3)cc(OC)c1Br 84599976 AEPPNNSTMQYOBR-ITUSYWRQSA-N 451.273 3.033 50 1 JGGF CCNC(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C)c1ccccc1 28529142 GXPZDVZDBQSQKX-GIVPXCGWSA-N 493.695 3.404 50 1 JGGF O=C(CCCl)NC[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640106 OCXCUSYSVGMFCV-FXAWDEMLSA-N 456.848 3.173 50 1 JGGF CC1=NC(=S)N(n2c(CCl)nc3ccccc3c2=O)C(=O)[C@H]1/N=N/c1ccc(O)cc1 72107746 JYZYYEAUHFPOIH-QDVZYSMTSA-N 454.899 3.217 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccsc2Br)C1 618007572 GDTAXTAKDFSGHX-ZDUSSCGKSA-N 480.519 3.422 50 1 JGGF CN(CCO)CN1C(=O)/C(=N\NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c2ccccc21 653729583 JUVIBRFXIGOBOY-COOPMVRXSA-N 492.963 3.281 50 1 JGGF COc1ccc(Br)c(C(=O)NNc2nc(-c3ccc(O)c(C(N)=O)c3)cs2)c1 28710102 RIOVBLYKCBOMFM-UHFFFAOYSA-N 463.313 3.143 50 1 JGGF O=C(CCNc1ccnc2cc(Cl)ccc12)NNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 1911585502 RMYDVNOQKMNTKK-NRFANRHFSA-N 462.941 3.033 50 1 JGGF C[C@H](S[C@H](C)C(=O)NN/C=C1\C=Nc2ccccc21)C(=O)NN/C=C1\C=Nc2ccccc21 34098215 YJKDYWWWRPHDME-KUZLKFLESA-N 460.563 3.252 50 3 JGGF CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 169332215 KGOCDLACWMBACL-UZCJUJIJSA-N 458.551 3.397 50 1 JGGF NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 13612918 SZCXJVFDAYGIMG-UHFFFAOYSA-N 468.579 3.268 50 1 JGGF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(=O)NN)cc2[nH]1 587786076 CEANVLIHCPJROA-UHFFFAOYSA-N 478.461 3.141 50 1 JGGF C[C@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl)C(=O)NN 587881387 WPUIKAFJFXPVCJ-LBPRGKRZSA-N 454.741 3.114 50 1 JGGF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCBr)c1=O 29394959 RPUYPIQWWGGRRM-XHSDSOJGSA-N 458.357 3.013 50 1 JGGF COc1cccc([C@@]2(CBr)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)n1 962646019 VZJBDPAWPKFUPH-APPDUMDISA-N 461.234 3.226 50 1 JGGF NC(=O)CCc1ccc([C@@]2(CCl)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962657540 CCXOAPRWMAAANM-RPBOFIJWSA-N 451.954 3.234 50 1 JGGF CS(=O)(=O)Nc1ccc([C@]2(CCl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962702708 SMKHZBHFCJEQMU-WMZOPIPTSA-N 480.867 3.297 50 1 JGGF COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)NOCc2ccccc2)c2ncccc2c1 1857632724 FWNZHWWQNHTBND-QGZVFWFLSA-N 466.542 3.469 50 1 JGGF N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@@H]2CCC[C@H]12 169701131 IZTDAXBHVRTVKF-BDJLRTHQSA-N 488.418 3.395 50 1 JGGF Cn1cc([C@]2(CBr)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963177046 NDYJFGKPBDDIMQ-ZFWWWQNUSA-N 452.658 3.330 50 1 JGGF COc1cc(N2CCN(C)CC2)ccc1/N=C1/N=C[C@H](Cl)C(Nc2cccc3c2C(=O)N(C)C3)=N1 58626793 YKRBTLCKGPASPO-SFHVURJKSA-N 493.999 3.223 50 1 JGGF in-vitro CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=O)NN)ccc4[nH]3)cc2)c1C(F)(F)F 587114491 CCOYAURPHZEVKR-UHFFFAOYSA-N 458.400 3.215 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@@H](Cl)[C@@H]1c1cccc([N+](=O)[O-])c1 199894812 YYYNCPFXRNSJGV-ROUUACIJSA-N 472.845 3.143 50 1 JGGF C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@]2(C=O)C(C=O)=C[C@H](OC(=O)CCC)C[C@@H]12 35259351 SIFNZKURRCNDHK-CWWYLWEJSA-N 460.567 3.500 50 1 JGGF CCCOc1c(B(O)O)cc(C)cc1[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962956953 MJYYBLPZCPGDIK-OAQYLSRUSA-N 463.305 3.223 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 27767335 RWXDZHBVBDQBIF-FCBQKSTBSA-N 499.720 3.071 50 1 JGGF CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(N)=O)c1ccccc1 103207950 ZYVGHIVDVPSUMR-WENBPLFZSA-N 471.516 3.158 50 1 JGGF O=C(CCCl)NC[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640115 OCXCUSYSVGMFCV-XLIONFOSSA-N 456.848 3.173 50 1 JGGF CC1=C[C@@H]2[C@H]3C[C@@H](C)[C@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 254016465 KGOCDLACWMBACL-KEVWOOOWSA-N 458.551 3.397 50 1 JGGF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CC(=O)NN)c(=O)c3ccccc23)c(O)c1 587660281 BNLYMFWMMVFIPV-UHFFFAOYSA-N 465.554 3.196 50 1 JGGF O=C(CCCNc1ccnc2cc(Cl)ccc12)NNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1 1911573969 CFCAXNJSMVEEQQ-JOCHJYFZSA-N 476.968 3.424 50 1 JGGF Cc1cccc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1 169693250 UNCGHKOJAIRPRK-FSSRQLSDSA-N 484.188 3.100 50 1 JGGF O=C(N/N=C/c1cccnc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1 1857642342 UAMNGEUFLMBRMY-OPEKNORGSA-N 452.316 3.480 50 1 JGGF CC(C=O)=C[C@H](C)[C@@H]1CC(C)=CC=CCC[C@H](C(N)=O)[C@@H](O)C=C[C@H](O)CCCC=CC(=O)O1 2356831413 JOTXFCIMMNUQTI-YCXOGWGTSA-N 473.610 3.472 50 1 JGGF C#CCN(N=O)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5722209 FGVGFAJZGIGPRM-NRFANRHFSA-N 466.494 3.131 50 1 JGGF O=C/C(Br)=C/Nc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587889685 SZAUYEFNRBCNJF-JYRVWZFOSA-N 468.138 3.341 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)cc(Cl)c2N)C1 618008251 CPSPVIZMUGBZBR-ZDUSSCGKSA-N 479.499 3.487 50 1 JGGF C[C@H](Cl)[C@]1(c2ccc3c(c2)NC(=O)CO3)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968470 CKRQIYKLDOSIQV-VXKLZWKBSA-N 457.260 3.419 50 1 JGGF COc1cc2c3c(c1)O[C@@](CBr)(CS(=O)(=O)c1ccc(C)cc1)[C@@H](C2)C3=O 587448640 KUBLCFOWIFNZFQ-JXFKEZNVSA-N 451.338 3.359 50 1 JGGF CC(=O)O[C@@H]1C[C@H](Br)C(C)(C)O[C@]1(C)[C@]1(O)C[C@H](Br)C(C)(C)C[C@H]1O 2356800820 QHUOFQNCVSNSHQ-IKHHRLAKSA-N 486.241 3.315 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 100825160 VDIFGESBHJLSFS-VMFNWAMZSA-N 492.480 3.057 50 1 JGGF endogenous,in-man COC(=O)C[C@H](Br)[C@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324259 XHSIBQJSYSWVBW-MDKPJZGXSA-N 481.270 3.129 50 1 JGGF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@H](Br)CS(=O)(=O)C[C@@H]2Br 587533600 XYZLNNMNDLQVNO-SCAQPMJSSA-N 478.202 3.225 50 1 JGGF COc1ccc2[nH]c(C(=O)N3CCC[C@@H](C(=O)NCCSSCCN(C)C)C3)cc2c1 618008320 YDVIPTJCBGGPKY-MRXNPFEDSA-N 464.657 3.088 50 1 JGGF CC(C)(N1C(=O)c2ccccc2C1=O)[C@]1(CCl)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240119 XYPWZHMOTSFXCM-CJFMBICVSA-N 463.921 3.343 50 1 JGGF COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 96906576 AZPUAKGNQXURGA-ZWLNRFIDSA-N 489.546 3.194 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 13312748 VDIFGESBHJLSFS-VMNWPTMFSA-N 492.480 3.057 50 1 JGGF in-man CC(C)[Si]1(C(C)C)OC[C@H]2O[C@]3(CO)[C@@H](Oc4nc(=O)ccn43)[C@@H]2O[Si](C(C)C)(C(C)C)O1 195477685 YPGWLSDQTPCAJF-RPUPUWCGSA-N 498.725 3.005 50 1 JGGF CC[C@H](C)[C@H](NC(=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 504326895 CFNIGCYRNHVPFF-IEWLLDQQSA-N 497.585 3.133 50 1 JGGF biogenic CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@@]21C)[C@]1(C)C=CC(=O)C=C1C[C@H]3Cl 253648795 XDJSPULNACHEOW-YQRUXLEYSA-N 492.996 3.307 50 1 JGGF COCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253991781 RBPSKLUSBREDGM-NWHZEYNVSA-N 482.976 3.340 50 1 JGGF CC1(C)[C@H](Cl)C[C@@]23[C@H]4CC(=O)N2C=C[C@H]2NC(=O)N[C@]21N3c1cc(Br)ccc14 2356787314 URAZCNITQUNTDJ-BQYIGHLBSA-N 463.763 3.224 50 1 JGGF CC1=NC(=S)N(n2c(CCl)nc3ccccc3c2=O)C(=O)[C@@H]1/N=N/c1ccc(O)c([N+](=O)[O-])c1 72107623 RURNFJNJBDNRQH-OIUDPUMTSA-N 499.896 3.126 50 1 JGGF O=C(C[C@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)N[C@@H](Cc1ccc(F)cc1)B(O)O 195462283 IJKQCLALLJGIKO-VXKWHMMOSA-N 468.721 3.080 50 1 JGGF C=C[C@](C)(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](OO)C[C@@H]21)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O 238789128 IHFLAUCWVHYTAD-CMCDXNRISA-N 454.604 3.434 50 1 JGGF O=C1[C@@H]2Cc3nc[nH]c3[C@](CCCCl)(c3cccc(C(F)(F)F)c3)N2C(=O)[C@@H]2CCCN12 963206415 OUKXFXRKFVPBIE-FIKGOQFSSA-N 466.891 3.449 50 1 JGGF Cc1cccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1 17594897 UNCGHKOJAIRPRK-NXIAOYQKSA-N 484.188 3.100 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2cccc(N(C)C)c2)cc(OC)c1Br 84725199 HSWTVGSLZAMJFE-OZNZCJATSA-N 450.333 3.370 50 1 JGGF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)NN)cc3[nH]2)C[C@@H](C)O1 586969616 XUOLIYKADRJQLM-OKILXGFUSA-N 463.567 3.016 50 1 JGGF Cc1[nH]nc2c1[C@@](c1cc(N3CCS(=O)(=O)CC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 1772647444 KMCBCNKQXGQWSL-OAQYLSRUSA-N 495.527 3.000 50 1 JGGF CNC(=S)NNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)nc2cc(Cl)c(Cl)cc21 29123809 ARVINBSNTCICHQ-UHFFFAOYSA-N 468.366 3.152 50 1 JGGF C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)c2)C[C@H](C)O1 101850828 QPMFXWSJXYYODK-YJTAGZIMSA-N 496.545 3.010 50 1 JGGF C[C@@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Cl)[C@@H]2C4 169342639 LXUOSZDIZYNUEN-OSWDPZODSA-N 475.925 3.451 50 1 JGGF CS(=O)(=O)c1ccccc1[C@]1(CBr)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962732297 ZHBPBWHOVXZKLY-CRAIPNDOSA-N 476.314 3.374 50 1 JGGF Cn1c(CO[P@](=O)(NCCCCC[N+](C)(C)C)N(CCCl)CCCl)cnc1[N+](=O)[O-] 1857536383 DKHUFWRZHCNQOW-SSEXGKCCSA-N 488.377 3.199 50 1 JGGF S=C(SSC(=S)N1CCN(c2ccccn2)CC1)N1CCN(c2ccccn2)CC1 212421673 CEQJCWHJMGANGE-UHFFFAOYSA-N 476.722 3.372 50 1 JGGF O=C(NNC(=O)c1ccccc1O)Nc1cccc2c1C(=O)c1c(-c3ccc(O)cc3)n[nH]c1-2 653700301 UVNIRRZVYICNNJ-UHFFFAOYSA-N 455.430 3.166 50 1 JGGF O[C@H]1/C(=N/CC[C@H]2CCCCN2)NC[C@H](Cl)N1CCNCc1csc2ccc(Cl)cc12 685933127 YHTGPUXGIBWHPN-ZNLUXHQJSA-N 484.497 3.364 50 1 JGGF in-vivo CC(=O)c1ccc2c(c1)[C@@]1(C=NN(C(C)C)C(=O)[C@H]1Cl)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625912 DDGVKBOLTPDAJV-YZZKKUAISA-N 477.945 3.175 50 1 JGGF CC(=O)NCCc1ccc([C@]2(CCl)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962640848 RIPNMFXZBXEVFX-FPOVZHCZSA-N 470.875 3.345 50 1 JGGF C[C@H](Cl)[C@@]1(c2ccc3c(c2)NC(=O)CO3)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968468 CKRQIYKLDOSIQV-UZHKALDASA-N 457.260 3.419 50 1 JGGF Cc1ccnc2c1CCN[C@]21c2ccccc2C(=O)[C@]12C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1 963064627 BHAOBCRVXIQBAN-VSGBNLITSA-N 466.541 3.329 50 1 JGGF C#C[C@@H]1O[C@H]2C[C@@H]1O[C@@H]2[C@@H](Br)[C@H]1O[C@@H](CC)[C@H](Br)C[C@@H]1Br 238741858 OJPOYDBSPUFWBS-PFFLWCSESA-N 487.026 3.403 50 1 JGGF O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NNC(=O)c1ccccc1O 877985 SWWKGTCUEFXKBX-UHFFFAOYSA-N 459.531 3.252 50 3 JGGF COc1cc(NC(=O)NC(=O)c2cccc(NC(=O)[C@H](C)Br)c2)cc(OC)c1OC 28954643 LSZUTENMDJZVIX-NSHDSACASA-N 480.315 3.396 50 1 JGGF Cc1cc(B(O)O)cc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963023232 SHWAQBHWORIOJZ-VWNXMTODSA-N 488.736 3.051 50 1 JGGF COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC 2002916 NZGMDZHAJYWRGD-UHFFFAOYSA-N 477.612 3.412 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)COc2cccc(Cl)c2)CC1 618009099 SBWCLKVMCQMSDO-UHFFFAOYSA-N 460.065 3.017 50 1 JGGF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(B(O)O)cc2)(C2CCCC2)N1 963177660 DHZHZHRIXZCZPN-FPOVZHCZSA-N 467.680 3.071 50 1 JGGF Oc1ccc2c3c1O[C@@H]1[C@H](N(CCCl)CCCl)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 261150429 OSLQQDMGHVQLCH-JIMAVHPASA-N 467.437 3.105 50 1 JGGF in-vitro CS(=O)(=O)c1ccccc1[C@@]1(CBr)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962732300 ZHBPBWHOVXZKLY-YJBOKZPZSA-N 476.314 3.374 50 1 JGGF C[C@]12C(=CC(=O)C[C@H]1SCCS(=O)(=O)O)C(C#N)=C(N)N2c1ccc(Cl)c(Cl)c1 1634757 DFVYPMIPHVRBMC-AEFFLSMTSA-N 474.391 3.155 50 1 JGGF O=C1c2ccccc2C(=O)c2c(NC[C@@H](O)CCl)ccc(NC[C@@H](O)CNCc3ccccc3)c21 27428622 JIFVZNLXQMLNRK-OALUTQOASA-N 493.991 3.036 50 1 JGGF C[C@]12C[C@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Cl)[C@H]2C4 58541558 LXUOSZDIZYNUEN-ZPPSSRLLSA-N 475.925 3.451 50 1 JGGF C[C@H](C(=O)c1ccc(Cl)cc1)/C(=N/NC(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1 102952722 ACHPSLPZGZWPHG-HXFQDCEVSA-N 455.824 3.345 50 1 JGGF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(CCl)NCCc3ccccc3)O2)c(=O)[nH]c1=O 73196654 RANSEPHGGDGYMD-XETSPNORSA-N 482.865 3.050 50 1 JGGF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O[Si](C)(C)C)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 195268595 WWKAATFHZQAUOF-YKYRKHNSSA-N 482.690 3.379 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@H](Cl)[C@H]1c1ccccc1[N+](=O)[O-] 199894958 DLAPQJXEABHXJX-QZTJIDSGSA-N 472.845 3.143 50 1 JGGF COc1nc2ccc(Br)cc2cc1[C@H]1[C@@H](Cl)C(=O)N1NC(=O)c1ccncc1 1772655270 QBKWKADRKMXJHC-CVEARBPZSA-N 461.703 3.237 50 1 JGGF COc1cc(O)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(C)c1Cl 14681088 XOGUZUVXPLTDMB-NLLLALBNSA-N 464.942 3.335 50 1 JGGF endogenous,in-man COc1ccccc1/C=N/NC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2 653735563 OUGGVBHEMITZJF-WQZUMXOESA-N 491.660 3.093 50 1 JGGF C#C[C@H](Br)O[C@@H]1C[C@H](O)[C@H](C[C@@H](OC(C)=O)[C@@H](Br)CC=CCC)O1 2356679326 PJTUGLDFGXRFKM-YHPRMOQLSA-N 468.182 3.275 50 1 JGGF COc1cccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](O)C[C@@H]([C@H]2C)[C@]53OO4)c1 653694213 NSIXTHZQXMKJCL-ZYILUDLESA-N 460.523 3.430 50 1 JGGF CC(C)C[C@@H](NC(=O)C[C@@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O 653730189 GVCLUQUSDQUHGE-YTFSRNRJSA-N 454.351 3.036 50 1 JGGF C/C(=N\NC(=O)[C@@H](C#N)C(=S)S)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 653874470 AXMHZLTVKKQKTD-BTZNOAQDSA-N 466.997 3.378 50 1 JGGF O=C1O[C@H]([C@@H](O)Cn2cc(CCCCl)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 1857571593 NSTAPLWGXMEGGL-FCHUYYIVSA-N 483.952 3.381 50 1 JGGF COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NC(=O)CCl)c1cc(=O)c(SC)ccc12 27722454 RRGQNFMMJDJXSA-HZUJVAHNSA-N 451.972 3.286 50 1 JGGF Cc1ccc(N2C=C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)NN)=N2)cc1 587766525 GGXHJGWLGYTMJY-ASSNKEHSSA-N 458.335 3.006 50 1 JGGF Cn1cccc1CN1CCc2sccc2[C@@H]1c1ccc(OCc2ccccc2)cc1B(O)O 962372867 KDGUOKAWGIXKSA-SANMLTNESA-N 458.392 3.493 50 1 JGGF C[C@]1(C[C@]2(O)C(=O)N(CCCl)c3ccccc32)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962647125 XYGRCFOWMJITIH-UJUVCNOISA-N 498.885 3.263 50 1 JGGF C[C@](CO)(CBr)COC(=O)c1cc(Br)c(N)c(Br)c1 1656880 JQCIIGGKNVESGC-GFCCVEGCSA-N 459.960 3.344 50 1 JGGF COC(=O)C[C@H](Br)[C@@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324257 XHSIBQJSYSWVBW-DJPFJPOOSA-N 481.270 3.129 50 1 JGGF NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 13878862 VWCYSLCJFOUPSX-QGZVFWFLSA-N 475.343 3.305 50 3 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br 68198205 TXQWQSGSTDIGNQ-GQBLCDNYSA-N 492.370 3.141 50 1 JGGF COc1cccc([C@H]2[C@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)c1 199895184 XIAZYJPCOHTUCQ-OALUTQOASA-N 457.874 3.244 50 1 JGGF O=C1CC2(Oc3c1ccc1c3CCCC1)[C@H](Br)CS(=O)(=O)C[C@H]2Br 587533598 XYZLNNMNDLQVNO-HUUCEWRRSA-N 478.202 3.225 50 1 JGGF CCOc1c(B(O)O)cc(C)cc1[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905505 XUYWDHRLEKHCAF-JPYJTQIMSA-N 483.370 3.108 50 1 JGGF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCl)cc32)c1C 1857544366 YNVIFCJAXUXMHF-PDGQHHTCSA-N 471.989 3.373 50 1 JGGF CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C#N)CCc1ccccc1 96928169 ORRIDBNECBYFKG-NRFANRHFSA-N 450.539 3.001 50 1 JGGF O=C(N/N=C/c1ccc(OCCCn2cc(COc3ccccc3)nn2)cc1)c1ccncc1 169346147 PUMBWMYARUSLGH-WPWMEQJKSA-N 456.506 3.485 50 1 JGGF CC(=O)NCCc1ccc([C@]2(CCl)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962640842 RIPNMFXZBXEVFX-CTNGQTDRSA-N 470.875 3.345 50 1 JGGF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)NN)cc2[nH]1 587222451 YIORWVYMWXBHDS-SFHVURJKSA-N 467.526 3.256 50 1 JGGF CC(C)C[C@@H](NC(=O)C[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O 653730187 GVCLUQUSDQUHGE-RJGXRXQPSA-N 454.351 3.036 50 1 JGGF Cc1ccc2nc(SCC(=O)NN=C3C(=O)Nc4ccccc43)n(Cc3ccccc3)c(=O)c2c1 1857590864 URQZSXGWEXDLGB-UHFFFAOYSA-N 483.553 3.318 50 1 JGGF COc1ccc2[nH]c(C(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)cc2c1 618008083 YDVIPTJCBGGPKY-INIZCTEOSA-N 464.657 3.088 50 1 JGGF CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(N)=O)c1ccccc1 103207948 ZYVGHIVDVPSUMR-ZMESVYRVSA-N 471.516 3.158 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(O)c(N)c4)cccc2-3)cc1 14945671 VDOFFDSHVJGCSN-UHFFFAOYSA-N 484.472 3.051 50 1 JGGF CO[C@@H]1[C@@H](CO)O[C@@H]2[C@H]([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)OC4=O 43598342 FIOIDMDHJOFYOR-XJSUXJFSSA-N 484.464 3.033 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@@H]1c1ccc(Cl)cc1)CCCC2 98084700 CAZLUZXDQGBYKO-CVEARBPZSA-N 488.418 3.488 50 1 JGGF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O[Si](C)(C)C)CCC(C)(C)[C@@H]3[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 195268615 WWKAATFHZQAUOF-ZAWOAYGYSA-N 482.690 3.379 50 1 JGGF CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)cc1 103286787 KBVFSTXGLIYLOB-OAHLLOKOSA-N 498.565 3.249 50 1 JGGF Cc1cccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)c1 169693251 UNCGHKOJAIRPRK-XZAHSVDGSA-N 484.188 3.100 50 1 JGGF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cccc(-c3ccc(B(O)O)cc3)c2)N1 963195116 KWHCSWXVKZFUHZ-RXVVDRJESA-N 475.659 3.394 50 1 JGGF C[C@@]12CCSSC[C@H](NC(=N)N)CCCC3=C4C[C@H]1C[C@H](CO)[C@H](CCCO)[C@]42CC3=O 2356382839 PJNCTMHRARDHQR-UZXKJIDZSA-N 481.728 3.476 50 1 JGGF CN(C)Cc1ccc(N[C@@H]2C(=O)[C@H](Cl)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Cl)cc1 29476644 OHVDCLZKJZBBHY-CZYKHXBRSA-N 477.436 3.438 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(Cl)cc(Cl)c2N)CC1 618008437 GABDUZCNYWWICB-UHFFFAOYSA-N 479.499 3.487 50 1 JGGF C=C[C@](C)(CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](OO)C[C@@H]21)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 2356518953 IHFLAUCWVHYTAD-SITPZPKDSA-N 454.604 3.434 50 1 JGGF CC(C)Oc1ccc(Nc2ncc(C(=O)NNC=O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 1772646447 QXISTNQQINZQSA-UHFFFAOYSA-N 473.892 3.006 50 1 JGGF O[C@@H]1C(NCC[C@@H]2CCCCN2)=NC[C@H](Cl)N1CCNCc1csc2ccc(Cl)cc12 263621273 YHTGPUXGIBWHPN-UCNVEGJOSA-N 484.497 3.364 50 1 JGGF in-vitro COc1cc2c(cc1OC)[C@@]1(C[C@@H]2NC(=O)CCl)NCCc2cnc3c(OC)cccc3c21 963029521 DFWSRVWJJYBCHJ-AVRWGWEMSA-N 467.953 3.450 50 1 JGGF C/C1=C\[C@@H](O)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@]2(C)O 29043759 LBSJFNZGEMTYDO-WVOOBQOBSA-N 494.660 3.361 50 1 JGGF CC1=C[C@@H]2[C@H]3C[C@H](C)[C@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 254016471 KGOCDLACWMBACL-RFQXZHKESA-N 458.551 3.397 50 1 JGGF C=CCc1cc(S(=O)(=O)c2cc(CC=C)c(BC)c(S(=O)(=O)O)c2)cc(SOO)c1C 2356676196 OOZYLHSNZJCCOF-UHFFFAOYSA-N 482.410 3.138 50 1 JGGF CC1=NN(c2ccc(S(=O)(=O)O)cc2)[C@]2(C1)[C@H](Cl)C(=O)N2c1nc2ccccc2s1 6009755 VNLNLDSLLKBJAI-VQIMIIECSA-N 462.940 3.480 50 1 JGGF COC(=O)C[C@H](Br)[C@@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324260 XHSIBQJSYSWVBW-YRISNDGFSA-N 481.270 3.129 50 1 JGGF Cc1ccc(N2C=C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)NN)=N2)cc1 587766533 GGXHJGWLGYTMJY-ZSEKCTLFSA-N 458.335 3.006 50 1 JGGF Cc1ccc(-c2nn(CC(=O)NNC(=S)NC3C=CC=CC=C3)c(=O)c3ccccc23)cc1C 49784610 XAIAGMUSOFBDIB-UHFFFAOYSA-N 471.586 3.226 50 1 JGGF COc1cc2c(cc1OC)[C@]1(C[C@@H]2NC(=O)CCl)NCCc2cnc3c(OC)cccc3c21 963029522 DFWSRVWJJYBCHJ-BVZFJXPGSA-N 467.953 3.450 50 1 JGGF C#C[C@H](Br)O[C@@H]1C[C@H](O)[C@H](C[C@H](OC(C)=O)[C@H](Br)CC=CCC)O1 2356679325 PJTUGLDFGXRFKM-UTQGOSHXSA-N 468.182 3.275 50 1 JGGF CN(N=O)C(=O)N(N)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5722201 KDJWSPQEDIGCNB-FQEVSTJZSA-N 471.514 3.104 50 1 JGGF CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)S(=O)(=O)c1ccccc1 40639522 ZMCHKNNDNNGSJX-KWTZAEEGSA-N 483.590 3.032 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc3c(c2)OCCO3)cc(Br)c1OC 84671873 MLMCAWNCZBTXAR-NMONLQQWSA-N 465.300 3.075 50 1 JGGF CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@]3(CO)[C@H](Oc4nc(=O)ccn43)[C@H]2O[Si](C(C)C)(C(C)C)O1 195773635 YPGWLSDQTPCAJF-LLMJNHHCSA-N 498.725 3.005 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504772163 XPEVAAIZVBFUGG-FQNNIAPNSA-N 497.585 3.279 50 1 JGGF biogenic C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccncc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504064869 IQAVHFGHPQBDFZ-FSNYMYROSA-N 474.554 3.229 50 1 JGGF biogenic O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CBr)(C(=O)NCc2ccccc2)N1 962719049 ZESKYFVUKXUJSP-LPHOPBHVSA-N 489.263 3.350 50 1 JGGF O=C(COc1ccc2ccc(=O)oc2c1)N/N=C1\C(=O)N(Cc2cccc(F)c2)c2ccccc21 1857573420 YDHRIYIEYLNHEI-GNVQSUKOSA-N 471.444 3.378 50 1 JGGF COc1cc(/C(C)=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1OC 12312156 QFNJNNYBMJLWEO-ZVHZXABRSA-N 455.540 3.287 50 3 JGGF COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(=O)CCl)=CC3=O)c2[nH]c3ccccc3c2c1C 28639810 NMMDXAPVPJZQDX-UHFFFAOYSA-N 488.887 3.491 50 1 JGGF O=C1N[C@@H]2CC[C@H](Br)C[C@@H]2[C@@H](c2ccccc2)[C@@H]1CNS(=O)(=O)c1ccccc1 618014674 SPVNMYAUDORLMD-OFOKGCAXSA-N 477.424 3.427 50 1 JGGF C#C[C@@H](Br)[C@H]1C[C@@H](O)[C@@H](C[C@@H]2O[C@@H]([C@H](Br)CC)C[C@@H]2Br)O1 85855515 CDMXKYNWXHLAQK-UFTVCZMYSA-N 489.042 3.386 50 1 JGGF CN1CCN(Cc2cc(Nc3cccc(N(CCCl)CCCl)c3)n3ncc(C#N)c3n2)CC1 1772592735 VIROBKNWTNWYCV-UHFFFAOYSA-N 487.439 3.376 50 1 JGGF COCCOP(=O)(OCCOC)[C@@H](N/C(SC)=C(/C#N)C(=O)OC)c1ccccc1 103217134 UFCPQFLSKIKDFA-GROYHEBESA-N 458.473 3.065 50 1 JGGF COc1cc2c(cc1OC)[C@@H](c1cc(B(O)O)ccc1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677867 MWGUJVXGTYBINB-XMMPIXPASA-N 499.294 3.499 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 38749606 VDIFGESBHJLSFS-VPGNMDRPSA-N 492.480 3.057 50 1 JGGF endogenous,in-man O=C(CCCC[C@@H]1CCSS1)NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@H]1O 27767329 RWXDZHBVBDQBIF-WMNWBUEHSA-N 499.720 3.071 50 1 JGGF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNc1ccc(OC)cc1)CC(C)C 40403498 IFXKVYOUWYXBAE-KOSHJBKYSA-N 493.608 3.146 50 1 JGGF C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cn2cccn2)cc1 618018390 ZZSPTGAPROBRTM-KNQAVFIVSA-N 489.711 3.118 50 1 JGGF N#CC1=C(N)OC2=C(C1(C#N)C#N)[C@]1(CCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922075 IGIQQHVWPIQNNM-KDYSTLNUSA-N 495.495 3.174 50 1 JGGF Cc1ccc(N2C=C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)NN)=N2)cc1 587771424 SKFYSHMFSFBDNQ-ZSEKCTLFSA-N 458.335 3.006 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](O)[C@H](C[C@@H](OC(C)=O)[C@@H](Br)CC=CCC)O1 2356463467 AHJKPRCXDUDCBX-JNNCMOEMSA-N 452.183 3.343 50 1 JGGF CCOC(=O)C[C@]1(CBr)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925964 KOYKUQOOGGMEEK-GHTZIAJQSA-N 464.312 3.327 50 1 JGGF COc1cc2ncnc(N3CCN(C(NCc4ccc(Cl)cc4)=C(C#N)C#N)CC3)c2cc1OC 13491546 IBWLFSCRQWNGOQ-UHFFFAOYSA-N 489.967 3.471 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 100825159 VDIFGESBHJLSFS-YXBVEWENSA-N 492.480 3.057 50 1 JGGF endogenous,in-man C[C@H](c1ccccc1)n1cncc1C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 618008612 IJPOXJIBEZZXJB-LJQANCHMSA-N 489.711 3.404 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](O)[C@H](C[C@H](OC(C)=O)[C@H](Br)CC=CCC)O1 2356463466 AHJKPRCXDUDCBX-FQMQPWHVSA-N 452.183 3.343 50 1 JGGF Cc1cccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc12 103163277 XGAFDWHQKKELFA-FOKLQQMPSA-N 456.911 3.208 50 1 JGGF Cc1ccnc2c1CCN[C@@]21c2ccccc2C(=O)[C@]12C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1 963064621 BHAOBCRVXIQBAN-IZLXSDGUSA-N 466.541 3.329 50 1 JGGF COc1ccc2c(c1OC)[C@](CCl)([C@@H](C)N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780351 XZSAJKGLJUHZGI-SHACYNPGSA-N 455.942 3.234 50 1 JGGF C=C1[C@@H]2[C@@H](C[C@H]1OC(C)=O)C(=C)C[C@H](CC(=O)[C@](C)(CCl)OC(C)=O)[C@@H]1C(=C)C(=O)O[C@H]21 2356332049 ZUJROUFLVVXBEN-FSVXGTJFSA-N 464.942 3.304 50 1 JGGF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(C(=O)NN)cc3[nH]2)CC1 586926090 METNZWUWHJULHT-UHFFFAOYSA-N 499.593 3.007 50 1 JGGF NCCc1cc(Br)c(OCCCNC=C2C(=O)C[C@H](Cl)C2=O)c(Br)c1 2356504296 LAJMPENPXJYOTD-AWEZNQCLSA-N 494.611 3.105 50 1 JGGF N#CC1=C(SCc2cccc(N3CCOCC3)c2)S[C@H](c2ccc(O)c(O)c2)NC1=O 84620164 OODKERVAZRMWGO-OAQYLSRUSA-N 455.561 3.465 50 1 JGGF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587841563 RERJRXRRIMLJRB-BTDLBPIBSA-N 492.208 3.408 50 1 JGGF Cc1cn([C@@H]2C[C@@H](N(O)Cc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O 195493498 BMEUEPIPSAKFEZ-AQNXPRMDSA-N 461.635 3.414 50 1 JGGF NS(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605872 FIGDUCWUDKYAME-NQIIRXRSSA-N 490.331 3.292 50 1 JGGF CC1(C)O[C@@H]2[C@H](COP(=O)(c3ccccc3)c3ccccc3)O[C@]3(COC(C)(C)O3)[C@@H]2O1 2356447837 GOWWJVJDPWAOEL-BLRYILKCSA-N 460.463 3.330 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1Cl)CCCC2 98084445 YVDKKLMJLJOGBL-CVEARBPZSA-N 488.418 3.488 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169373077 RWXDZHBVBDQBIF-WMFQJZQLSA-N 499.720 3.071 50 1 JGGF O=C1[C@H](Cl)[C@H](c2cc(Br)cc(Br)c2O)N1n1cnc2ccccc2c1=O 1632110 YIMYRGPQEMTRNW-KGLIPLIRSA-N 499.546 3.454 50 1 JGGF COc1ccc2nc(N3CCOCC3)c([C@@H]3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2c1 72123575 TWQLNRKWSKQNDR-JOCHJYFZSA-N 482.496 3.405 50 1 JGGF O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1 473146865 DPMDURVVMMLMSB-UHFFFAOYSA-N 480.711 3.419 50 1 JGGF CC(=O)c1ccc2c(c1)[C@](C)([C@H](Cl)C(=O)N(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619771 HBOVFESGHRROME-GSHUGGBRSA-N 452.935 3.046 50 1 JGGF CC(C=O)=C[C@H](C)[C@@H]1CC(C)=CC=CCC[C@H](C(N)=O)[C@H](O)C=C[C@H](O)CCCC=CC(=O)O1 2356831412 JOTXFCIMMNUQTI-KKGFQHLNSA-N 473.610 3.472 50 1 JGGF COc1ccc([N+](=O)[O-])cc1C(=O)N/N=C1\C(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccccc21 49031592 MJPRFJKPCKCBCJ-VYIQYICTSA-N 487.472 3.031 50 1 JGGF C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O 149813591 QERCUQATCBYISO-IPPBACCNSA-N 492.473 3.187 50 1 JGGF Cc1cn([C@@H]2C[C@H](N(O)Cc3ccccc3)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O 195766901 BMEUEPIPSAKFEZ-UFYCRDLUSA-N 461.635 3.414 50 1 JGGF [C-]#[N+][C@@H]1C[C@@H](N(C)C2COC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 261137278 MHUWSAMBMNDTGS-KFKAGJAMSA-N 462.476 3.456 50 1 JGGF N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)N(CCCBr)c1ccccc12 98082238 DBXZCIYJGSEFCY-QHCPKHFHSA-N 478.302 3.297 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 169332217 KGOCDLACWMBACL-UQQSZMPJSA-N 458.551 3.397 50 1 JGGF O=C(Cc1ccccc1)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 29557910 NJNKMKAEZATWEJ-VWLOTQADSA-N 483.572 3.011 50 1 JGGF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)CCl 2356660312 DKQWJOXMPWRNEH-VZPPLHMBSA-N 472.962 3.253 50 1 JGGF COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN1C(=O)[C@H](C)CSSCCN(C)C)CC2 618017844 QUUKBYPLNCYXKT-XLIONFOSSA-N 495.711 3.159 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4cccc(N)c4)cccc2-3)cc1 14945687 AQJSWLPZCPUBBH-UHFFFAOYSA-N 468.473 3.345 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc3c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O3)O2 653687080 KXDMFMXEDYVXAF-AVXGKFTMSA-N 492.480 3.057 50 1 JGGF N#C/C(=C\C(=C1/NCCN1Cc1cnc(Cl)s1)[N+](=O)[O-])C(=O)c1c[nH]c2ccccc12 169312583 DEYKOHCCMYMUOQ-GVRYACKLSA-N 454.899 3.462 50 1 JGGF COc1ccc(-c2cc(C(=O)N[C@H](CSSCCN(C)C)C(=O)O)co2)cc1OC 621431763 HGESPXDAHFVYHO-OAHLLOKOSA-N 454.570 3.090 50 1 JGGF O=C(CCl)Nc1ccc(-n2nc(OC[C@@H](O)CO)nc2-c2ccc(Cl)c(Cl)c2)cc1 1857752311 KJIQXYFYDZBWRZ-AWEZNQCLSA-N 471.728 3.150 50 1 JGGF CC1(C)[C@H](Cl)C[C@@]23[C@H]4CC(=O)N2CC=C2NC(=O)N[C@]21N3c1cc(Br)ccc14 2356797317 NUEGQJMGNKKOMK-BZLSQUIXSA-N 463.763 3.225 50 1 JGGF CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/C=O)[C@H]2SC1 13765849 KNUCSVBKPZFOIY-WCNLKWBDSA-N 463.511 3.177 50 1 JGGF O=c1[nH]c2ccc(O)c(-c3ccc(S(=O)(=O)NCCBr)cc3)c2c2c1CCC2 72317441 SPCQBGOSUVBIMY-UHFFFAOYSA-N 463.353 3.063 50 1 JGGF CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/C=O)[C@@H]2SC1 27089431 KNUCSVBKPZFOIY-KBXFHMSTSA-N 463.511 3.177 50 1 JGGF COc1ccc(/C=N/NC(=O)[C@H](OC)c2ccc3c(c2)OCCO3)c(Br)c1OC 84713890 JWSHIHUAQKHAIR-NMONLQQWSA-N 465.300 3.075 50 1 JGGF CC(=O)N[C@H](CCCN(Cc1ccccc1)C(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 5811499 NLPSZLLIPMXARH-JOCHJYFZSA-N 487.988 3.432 50 1 JGGF CCOc1c(B(O)O)cc(C)cc1[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905508 XUYWDHRLEKHCAF-WZONZLPQSA-N 483.370 3.108 50 1 JGGF CN(C)CCSSC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccncc1 618007748 HFAGYJBWCBYSEK-SFHVURJKSA-N 486.585 3.458 50 1 JGGF NCCSSCCNC(=O)C1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 618007960 VJPZLCNBYKEZLR-UHFFFAOYSA-N 450.457 3.231 50 1 JGGF COc1ccc(-c2ccc(C=NNC(=O)CNC(=O)c3ccc4c(c3)OCO4)o2)cc1Cl 253681622 BEYXCYZBXIQUAR-UHFFFAOYSA-N 455.854 3.217 50 1 JGGF COc1cc([C@@H]2C(C#N)=C(N)Oc3cc4nc(NC(=O)C5CC5)[nH]c4cc32)cc(OC)c1OC 1857653707 SGMWYMMYSQUTIJ-FQEVSTJZSA-N 461.478 3.155 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc(N(C)C)cc2)cc(OC)c1Br 68198197 JEFDTPLBCSFGAJ-VVJWVBNBSA-N 450.333 3.370 50 1 JGGF COc1cc2c(cc1OC)[C@](c1cnn(C)c1C)([C@H](Cl)C(=O)c1cnn(C)c1C)N(C)[C@@H](C)C2 962623461 KJXVVCYVJZCTAC-CJKSILLISA-N 486.016 3.398 50 1 JGGF Cc1cc(C(=O)N[P@@](=O)(N2C[C@H](C)O[C@H](C)C2)N2C[C@@H](C)O[C@H](C)C2)c(C)n1C1CC1 263621744 CVZNQQGNUCDXMD-JZSJRYOCSA-N 452.536 3.496 50 1 JGGF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H](Br)CS(=O)(=O)C[C@@H]1Br 587494363 WPBBENLEQXLDFO-FOLVSLTJSA-N 482.190 3.004 50 1 JGGF Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 26717887 ZCEIGMROYJJQEA-AQSXBGCPSA-N 475.221 3.377 50 1 JGGF CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 73195612 XFVRPPPINHWIKX-KRWDZBQOSA-N 471.583 3.432 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1Cl)CCCC2 98084444 YVDKKLMJLJOGBL-HZPDHXFCSA-N 488.418 3.488 50 1 JGGF CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(N)=O)c1ccccc1F 103217085 XOYGBSIHYKNOKX-YTVAGWOFSA-N 489.506 3.297 50 1 JGGF COC(=O)c1c(CCl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618024 MGQFCSKFLRZQMT-UHFFFAOYSA-N 453.860 3.411 50 1 JGGF Cc1ccc(-n2c(O)c(/C=N/NC(=O)[C@H]3COc4ccccc4O3)c3ccccc3c2=O)cc1 169693962 SWVHTGWXUMLWEE-VXYCCBPDSA-N 455.470 3.295 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1Cl)CCCC2 98084443 YVDKKLMJLJOGBL-HOTGVXAUSA-N 488.418 3.488 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc(-n3ccnc3)cc2)cc(OC)c1Br 84687701 UNEOMBUGHOKKJA-BLTFUYFMSA-N 473.327 3.490 50 1 JGGF C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@]2(C=O)C(C=O)=C[C@H](OC(=O)CCC)C[C@H]12 2356767179 SIFNZKURRCNDHK-BCVAPXEHSA-N 460.567 3.500 50 1 JGGF COc1ccc(C(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])s4)nc3c2)cc1OC 66075611 ZDLZHPDCSLGDGC-UHFFFAOYSA-N 467.463 3.292 50 1 JGGF CC(C)(NC(=O)CCl)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 587009440 FVQNLRUDNXMGRX-UHFFFAOYSA-N 493.934 3.124 50 1 JGGF CC1(C)OC(=O)C=C[C@]2(C)OO[C@@](O)(CC3=CCC[C@]45C[C@]34[C@H](O)O[C@H]5c3ccoc3)C[C@H]12 238744321 BHBBQVYFQNHBRJ-FWGAYJNBSA-N 458.507 3.463 50 1 JGGF COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CCCl 587617352 DKOLWMAHLVBQQV-UHFFFAOYSA-N 467.887 3.453 50 1 JGGF COc1cc2c(cc1OC)[C@@]1(C[C@H]2NC(=O)CCl)NCCc2cnc3c(OC)cccc3c21 963029526 DFWSRVWJJYBCHJ-IQGLISFBSA-N 467.953 3.450 50 1 JGGF COc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc(OC)c1OC 1772585213 KSDNSNPWIUFUMR-CRWVLCMVSA-N 477.473 3.275 50 1 JGGF CC1=C(C(=O)NNC(=O)c2ccncc2)[C@H](c2ccccn2)N2C(=N1)Sc1cc(F)ccc12 1857606711 SVFBLBBAZNLEMN-FQEVSTJZSA-N 460.494 3.374 50 1 JGGF COc1ccc(/C=N\NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 33247539 DRQUFWBBLXLIFZ-YVNNLAQVSA-N 473.287 3.078 50 1 JGGF N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)cc1 1772623582 HVNCCCDHMTYUJZ-NRFANRHFSA-N 477.904 3.154 50 1 JGGF C[C@@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@@H](O1)[C@@H](Cl)[C@H]2C4 299811634 LXUOSZDIZYNUEN-GTHLSGOBSA-N 475.925 3.451 50 1 JGGF O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CNCc3ccccc3)ccc(NC[C@H](O)CCl)c21 27428637 JIFVZNLXQMLNRK-RTBURBONSA-N 493.991 3.036 50 1 JGGF O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NNC(=S)Nc1ccc(Cl)cc1 95593334 ZRUFVDZCZILTAG-UHFFFAOYSA-N 493.976 3.153 50 1 JGGF COC(=O)C(C(=O)OC)C1=C(C(F)(F)F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 103184978 CATDKSBFXWNWHX-KUWHGLQBSA-N 450.406 3.011 50 1 JGGF CC1(C)[C@H](Cl)C[C@@]23[C@@H]4CC(=O)N2C=C[C@H]2NC(=O)N[C@]21N3c1cc(Br)ccc14 2356787317 URAZCNITQUNTDJ-OMTVYQRUSA-N 463.763 3.224 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101340703 OSLQQDMGHVQLCH-UBCIXVHVSA-N 467.437 3.105 50 1 JGGF CCOC(=O)C1=C(C=O)C(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356777286 RLXWPKCNPGEHEJ-LJQANCHMSA-N 456.491 3.075 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4cccnc4)cccc2-3)cc1 14945683 QMHDSFMOYAUERE-UHFFFAOYSA-N 454.446 3.158 50 1 JGGF N#C/C=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O 40861030 MTZYCCICLVAOGO-SVRLSDIQSA-N 454.962 3.191 50 1 JGGF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 587221477 QCXBONFXHCLGRB-WPRPVWTQSA-N 460.381 3.044 50 1 JGGF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12C(C=O)=C(N)Oc1ccc(Cl)cc12 963155261 YQCPLHAEGMYBHD-SPLOXXLWSA-N 477.926 3.048 50 1 JGGF CC(C)Cn1c(N)c([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O 587686417 UZTLWXADSNWSSP-OVWNDWIMSA-N 473.774 3.105 50 1 JGGF COc1ccc(OC)c(NS(=O)(=O)c2ccc(C(=O)N/N=C3\CCc4cccc(O)c43)cc2)c1 1857613087 QPTPVHGLUOIKMY-NCELDCMTSA-N 481.530 3.291 50 1 JGGF C/C(=N\NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)c2cccnc2)c1 8684134 VIFABAPHKMCVAF-JFLMPSFJSA-N 473.449 3.234 50 3 JGGF O=C(N/N=C(\C1=Nc2ccc(Cl)cc2N[C@H]1O)[C@H](O)/C=C/c1ccccc1)c1ccncc1 102952372 LEKNKTRSTKTQQF-SWBPMDKPSA-N 461.909 3.412 50 1 JGGF C[C@@H](c1ccccc1)n1cncc1C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 618008610 IJPOXJIBEZZXJB-IBGZPJMESA-N 489.711 3.404 50 1 JGGF COc1ccc([C@@H]2[C@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)cc1 199895027 FQUNHYHXFVZGJZ-RBUKOAKNSA-N 457.874 3.244 50 1 JGGF C[C@@H]1N[C@@H](C(=O)NNC(=O)CNc2ccnc3cc(Cl)ccc23)Cc2c1[nH]c1ccccc21 1911574839 OJTQFAATEMKVOT-YEJXKQKISA-N 462.941 3.204 50 1 JGGF O=C(O)CC[C@H](NC(=O)Oc1ccc(N(CCCl)CCCl)c2c1CCCC2)C(=O)O 27556637 PSLOSFYFAVRNPJ-HNNXBMFYSA-N 461.342 3.256 50 1 JGGF Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1ccc(S(=O)(=O)N(C)C)cc1)O2 587411422 ZRQJEGYHJLRDDT-IBGZPJMESA-N 453.358 3.083 50 1 JGGF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587837945 AJUSIXIRBDYJAW-BTDLBPIBSA-N 492.208 3.408 50 1 JGGF COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(=O)CCl)c1cc(=O)c(SC)ccc12 27722466 RRGQNFMMJDJXSA-WJPUGNRLSA-N 451.972 3.286 50 1 JGGF CCOC(=O)C1=C(C=O)C(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 85594990 RLXWPKCNPGEHEJ-IBGZPJMESA-N 456.491 3.075 50 1 JGGF biogenic,in-vitro CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(OC(F)(F)F)ccc2N)CC1 618008680 JNHOQSHUEHTYEF-UHFFFAOYSA-N 494.605 3.079 50 1 JGGF CC1(C)[C@@H](Cl)CC[C@](C)(O)[C@H]1C[C@]12OC(C)(C)[C@H](O)C=C1C(=O)c1c(O)cc(O)cc1C2=O 2356536321 JFLNWCYVXTXVNU-RONBOSOKSA-N 478.969 3.496 50 1 JGGF N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 653689383 COVMUJMQUZUNFY-HHHXNRCGSA-N 478.512 3.322 50 1 JGGF O=C(O)c1cc(F)c(N(CCI)CCI)c(F)c1F 28472698 NRZHOCACUXLPMR-UHFFFAOYSA-N 499.008 3.479 50 1 JGGF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CC[C@H]1OO 2356798707 SUFJATWTWJPTJA-VRMDXANHSA-N 454.560 3.265 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccco2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504184953 MYCWFHZIAKFKJN-RHRVOKPRSA-N 463.527 3.427 50 1 JGGF biogenic Cc1[nH]nc2c1[C@](c1cc(N3CCS(=O)(=O)CC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 1772647443 KMCBCNKQXGQWSL-NRFANRHFSA-N 495.527 3.000 50 1 JGGF C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@]2(C=O)C(C=O)=C[C@H](OC(=O)CCC)C[C@@H]12 2356767181 SIFNZKURRCNDHK-RPDYDUKFSA-N 460.567 3.500 50 1 JGGF O=C(Cc1ccccc1)NNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518584 NJNKMKAEZATWEJ-RUZDIDTESA-N 483.572 3.011 50 1 JGGF COc1ccc2c(c1OC)[C@@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)N(C)[C@@H](C)C2 962639180 VGEBALGHKJBNMR-LHSJRXKWSA-N 473.060 3.216 50 1 JGGF NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1 13878863 VWCYSLCJFOUPSX-KRWDZBQOSA-N 475.343 3.305 50 3 JGGF COc1ccc(CSCC(=O)N/N=C\c2ccc(OCC(=O)N3CCCCC3)cc2)cc1 33247825 LHZWZXSVKOTJPW-MYYYXRDXSA-N 455.580 3.470 50 1 JGGF C[C@@]12CCSSC[C@H](NC(=N)N)CCCC3=C4C[C@H]1C[C@@H](CO)[C@H](CCCO)[C@]42CC3=O 2356382840 PJNCTMHRARDHQR-ZSMODLCDSA-N 481.728 3.476 50 1 JGGF C[C@@H]1CC[C@H]2[C@@](C)(COC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 1772592816 UIIIUJNHCWXIMH-NNYTWUSXSA-N 477.476 3.087 50 1 JGGF CCCN(CCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(CCCl)N=O 5811503 ASCDYYZLLAECJM-LJQANCHMSA-N 453.971 3.032 50 1 JGGF CC(C)C[C@H](NC(=O)C[C@H](NC(=O)Cc1cccc2c1CCCC2)c1cccc(F)c1)B(O)O 195463933 KCBVBOJWVDLLIT-ZEQRLZLVSA-N 468.378 3.038 50 1 JGGF C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br 17377007 DWFABGMGTSVDRG-YLHKQZKUSA-N 498.215 3.030 50 1 JGGF Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c(C(=O)c2ccccc2)c1 103253542 RXISOKLLRYBFEL-UHFFFAOYSA-N 456.454 3.172 50 1 JGGF CCOC[C@@H]1CN(C(=S)SSC(=S)N2CCCO[C@H](COCC)C2)CCCO1 1772601195 LUSSBOFLOZPZGV-HOTGVXAUSA-N 468.732 3.192 50 1 JGGF COC(=O)[C@@H](Cl)[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795864 KWVNFMYPMZDCEA-RDGATRHJSA-N 484.936 3.448 50 1 JGGF CC1(C)[C@H](Cl)C[C@@]23[C@@H]4CC(=O)N2C=C[C@@H]2NC(=O)N[C@]21N3c1cc(Br)ccc14 2356787315 URAZCNITQUNTDJ-DBSYTYAISA-N 463.763 3.224 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(O)c(O)c4)cccc2-3)cc1 3942138 BWXYVEVXPLUGMG-UHFFFAOYSA-N 485.456 3.174 50 1 JGGF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@]3(O)C=C(C=O)[C@]12O 2356480354 YLRYEAULWVNKHX-MODIDLPISA-N 450.915 3.032 50 1 JGGF Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 3641407 ZCEIGMROYJJQEA-AATABJHFSA-N 475.221 3.377 50 1 JGGF COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\SCC(=O)N3c3ccccc3)s2)cc1 103194396 HFYGVBNPBMGKGF-ROMGYVFFSA-N 481.559 3.493 50 1 JGGF Cn1cc([C@@]2(CBr)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963177044 NDYJFGKPBDDIMQ-UKRRQHHQSA-N 452.658 3.330 50 1 JGGF C[C@@]12C(=CC(=O)C[C@@H]1SCCS(=O)(=O)O)C(C#N)=C(N)N2c1ccc(Cl)c(Cl)c1 1634754 DFVYPMIPHVRBMC-FUHWJXTLSA-N 474.391 3.155 50 1 JGGF CCN(CC)c1ccc(/C=C2\CCC(/C=N\NC(=O)c3ccc(=O)n(C)c3)=C2N2CCOCC2)cc1 15973932 KMLXHMAYCCRLRY-MPJNREHWSA-N 489.620 3.411 50 1 JGGF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](O)c1ccccc1 84603205 IWELVMWDLZUKNP-OAZJPETBSA-N 495.012 3.393 50 1 JGGF CO[C@H]1O[C@]23CC[C@H]([C@@H]1C(O)=CC=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](OC(C)=O)C[C@H](O)[C@]12C 2356579406 BMTHUNQMCQVNSJ-OCPPUKBTSA-N 492.609 3.045 50 1 JGGF CO[C@H]1OC(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccnc3)ccc2[C@H]1Cl 27631021 OYNAQLRQGXRVDC-BKSPAHHJSA-N 479.920 3.484 50 1 JGGF O=C1S/C(=C\c2cccc(OCc3cccc(B(O)O)c3)c2)C(=O)N1Cc1ccc(F)cc1 170132990 JNLJEDZZDOOZJQ-XKZIYDEJSA-N 463.295 3.321 50 1 JGGF CCCCOc1cc(B(O)O)cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962951026 GAVOBPUTLMOUKM-QFIPXVFZSA-N 463.305 3.305 50 1 JGGF N#Cc1cnn2c(Nc3ccc(N(CCCl)CCCl)cc3)cc(CN3CCOCC3)nc12 1772592399 PLWNQEASGYYIAC-UHFFFAOYSA-N 474.396 3.461 50 1 JGGF CCCN(CCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(CCCl)N=O 17213392 ASCDYYZLLAECJM-IBGZPJMESA-N 453.971 3.032 50 1 JGGF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587841564 RERJRXRRIMLJRB-DYZYQPBXSA-N 492.208 3.408 50 1 JGGF CS(=O)(=O)c1ccccc1[C@]1(CBr)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962732298 ZHBPBWHOVXZKLY-MAUKXSAKSA-N 476.314 3.374 50 1 JGGF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 1772575040 KWHRWZXGZIRSQK-BHSKHCGUSA-N 479.493 3.039 50 1 JGGF COc1nc2ccc(Br)cc2cc1[C@@H]1[C@@H](Cl)C(=O)N1NC(=O)c1ccncc1 1772655272 QBKWKADRKMXJHC-HZPDHXFCSA-N 461.703 3.237 50 1 JGGF Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3ccccc3Br)c(=O)c12 49803673 GGRCBOVVQURQOS-MSXFZWOLSA-N 480.322 3.197 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](OC(C)=O)[C@H](C[C@H](O)[C@H](Br)CC=CCC)O1 2356532372 KVMOABHQTRFULC-FQMQPWHVSA-N 452.183 3.343 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@H](C)[C@@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 169332216 KGOCDLACWMBACL-GNFUZMFRSA-N 458.551 3.397 50 1 JGGF C[C@H](NC(=O)[C@@H](C)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br)c1ccccc1 17377004 DWFABGMGTSVDRG-VOWYRMIYSA-N 498.215 3.030 50 1 JGGF O=C(N/N=C/c1cccc(OCCN2CCOCC2)c1)c1ccc(NC(=O)c2ccccc2)cc1 299862097 JEXCCMQJAICVGR-VFCFBJKWSA-N 472.545 3.414 50 1 JGGF COc1ccc(Cl)cc1C#Cc1cccc(-c2nn(CCC(N)=O)cc2/C=C(\C#N)C(=O)O)c1 587905343 RFTOUWWSDVFIRX-XDHOZWIPSA-N 474.904 3.479 50 1 JGGF CC(C)c1cccc(C(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)c1O 618007618 CFHVMOIXSZKOKF-UHFFFAOYSA-N 453.674 3.427 50 1 JGGF C/C1=C/[C@@H](O)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@]2(C)O 104954113 LBSJFNZGEMTYDO-HTSUSXQTSA-N 494.660 3.361 50 1 JGGF O=C1N[C@@H]2CC[C@H](Br)C[C@@H]2[C@@H](c2ccccc2)[C@H]1CNS(=O)(=O)c1ccccc1 618014670 SPVNMYAUDORLMD-AYZHRIAMSA-N 477.424 3.427 50 1 JGGF Cn1ccnc1[C@@]1(c2cc(C(=O)NN)cc([N+](=O)[O-])c2)NCCc2cc(-c3ccccc3)ccc21 962674906 ZDYMHYJSQZKDHC-SANMLTNESA-N 468.517 3.036 50 1 JGGF CC(C)CN(c1nc(C#N)ncc1Cl)N(CCCN1CCN(C)CC1)C(=O)Cc1ccccc1 58564061 KRUWGGJXINCNPF-UHFFFAOYSA-N 484.048 3.088 50 1 JGGF CC1(C)O[C@@H]2[C@@H](COP(=O)(c3ccccc3)c3ccccc3)O[C@]3(COC(C)(C)O3)[C@@H]2O1 238736703 GOWWJVJDPWAOEL-CTVDGRRTSA-N 460.463 3.330 50 1 JGGF C#C[C@H](Br)O[C@@H]1C[C@H](O)[C@H](C[C@@H](OC(C)=O)[C@H](Br)CC=CCC)O1 2356679324 PJTUGLDFGXRFKM-PHPOFCCKSA-N 468.182 3.275 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 38749605 VDIFGESBHJLSFS-KRVGCVIGSA-N 492.480 3.057 50 1 JGGF endogenous,in-man CC(=O)Nc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587537219 BWHWCLXGSHHPGT-GHTZIAJQSA-N 470.279 3.393 50 1 JGGF COc1cc(C[C@H]2c3cc4c(cc3CCN2CCCl)O[S@@](=O)O4)cc(OC)c1OC 169296616 VUEHKGMNCXJCGM-BEIWTESXSA-N 453.944 3.443 50 1 JGGF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)C(=O)CBr 587537562 HQOARJNCTOJGIQ-YOEHRIQHSA-N 456.086 3.452 50 1 JGGF NNC(=O)CCSSCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658493 RVQYNJXMMQYEDO-UHFFFAOYSA-N 464.519 3.133 50 1 JGGF COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(=O)NCCCl)c1cc(=O)c(SC)ccc12 27716907 FAQSLUCFXHPGHW-MDKPJZGXSA-N 481.014 3.469 50 1 JGGF Cc1ccc([C@H]2C(C#N)=C(N)Nc3cc(Oc4cc(N5CCN(CCO)CC5)nc(C)n4)ccc32)cc1 1772622528 GCLYGWBWQQQXGK-HHHXNRCGSA-N 497.603 3.251 50 1 JGGF CS(=O)(=O)c1ccc2[nH]c(CI)c(N3C(=O)c4ccccc4C3=O)c2c1 587650925 XLVGSTICEVNSFL-UHFFFAOYSA-N 480.283 3.307 50 1 JGGF COc1ccc2c(c1OC)[C@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)N(C)[C@H](C)C2 962639186 VGEBALGHKJBNMR-SZNDQCEHSA-N 473.060 3.216 50 1 JGGF O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccc(Cl)cc2)n1 1637780 GIYAZSFLLRCLQY-UHFFFAOYSA-N 489.927 3.106 50 1 JGGF C[C@@H](Oc1ccc([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1)C(=O)NN 962960499 UXCCEAZUGHADDY-IVZQSRNASA-N 463.500 3.378 50 1 JGGF CC(=O)OC[C@@]12C(=O)C(O)=C(C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]2(O)CCl 238770247 KPNUSXYEBKSOIF-SEXQDQJWSA-N 496.940 3.351 50 1 JGGF COCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253991780 RBPSKLUSBREDGM-DPGLCZLZSA-N 482.976 3.340 50 1 JGGF Cc1ccc2c(c1)[C@]1(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc31)C(C#N)=CO2 963687027 MUICGQFKJRCOCN-QEMZJVQQSA-N 495.535 3.071 50 1 JGGF Cc1ccc(C[C@H](NC(=O)C[C@@H](NC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)cc1 195462266 PUHVDVFOHWSYOT-PKTZIBPZSA-N 464.758 3.249 50 1 JGGF Cc1cn([C@@H]2C[C@H](N(O)Cc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O 195493504 BMEUEPIPSAKFEZ-ZCNNSNEGSA-N 461.635 3.414 50 1 JGGF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCCOc3coc(CO)cc3=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 38158707 ZFEGAKWLNYKFIZ-CKLLMGHISA-N 466.527 3.126 50 1 JGGF CCOc1cc([C@@H]2C(C#N)=C(N)[N+](c3ccc(S(N)(=O)=O)cc3)=C3CCCC[C-]32)ccc1OC 55805352 MOFUWGQLCACKSC-DEOSSOPVSA-N 480.590 3.466 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccccn2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 503924628 MAFPMZXFWPXWJT-UVIUDHQTSA-N 474.554 3.229 50 1 JGGF biogenic C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2cccnc2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504028891 RBFGASJFBHLRGG-UVIUDHQTSA-N 474.554 3.229 50 1 JGGF biogenic N#CC1=C(N)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1ccc(Cl)cc1 72116856 PXYCIYZHUQDCIQ-OAHLLOKOSA-N 459.940 3.406 50 1 JGGF COc1ccccc1/C=C/C(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)[C@H](O)C[C@@H]([C@H]1C)[C@]42OO3 653714270 MORDZTJZQFVGMZ-YNUNHKAYSA-N 460.523 3.430 50 1 JGGF CC(C)CN(NC(=O)C(C)(C)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Cl 58568514 KLGISYMHKSCBMG-UHFFFAOYSA-N 484.048 3.220 50 1 JGGF CC(C)(N1C(=O)c2ccccc2C1=O)[C@@]1(CCl)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240122 XYPWZHMOTSFXCM-NLFFAJNJSA-N 463.921 3.343 50 1 JGGF NNC(=O)c1nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Cl)c(N)c1Cl 587653580 JOISOCBKDVZBRV-UHFFFAOYSA-N 477.258 3.218 50 1 JGGF NC(=O)c1cc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O 587537808 KMHYCQFIYYLHNA-XMSQKQJNSA-N 470.275 3.449 50 1 JGGF CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)CCl 205244580 DKQWJOXMPWRNEH-OMQKOBJPSA-N 472.962 3.253 50 1 JGGF COc1ccc2c(c1OC)[C@@](CCl)([C@@H](C)N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780349 XZSAJKGLJUHZGI-JBEBIEQOSA-N 455.942 3.234 50 1 JGGF C[C@@H](S[C@H](C)C(=O)NN/C=C1\C=Nc2ccccc21)C(=O)NN/C=C1\C=Nc2ccccc21 34098216 YJKDYWWWRPHDME-ZYYUGXPQSA-N 460.563 3.252 50 3 JGGF N#CC1=C(c2c(-c3cc4ccccc4s3)n(CCCNC(=N)N)c3ccccc23)C(=O)NC1=O 34800321 FSBMWCWKNXQVMP-UHFFFAOYSA-N 468.542 3.330 50 1 JGGF Cn1cc(C(=O)/C(C#N)=C/C(=C2\NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])c2ccccc21 169312579 YICWHKDIQJOFBH-XFNLHSONSA-N 462.897 3.411 50 1 JGGF CC[C@](O)(C(=O)NNC(=O)NCc1ccc2c(-c3ccc(F)cc3)cc(=O)oc2c1)C(F)(F)F 299854173 VJVBFZMBABUMRT-NRFANRHFSA-N 481.402 3.133 50 1 JGGF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H](Br)[C@H]2CC[C@]1(CS(=O)(=O)O)C2(C)C 587410452 SZGJJUGBRDKXGE-RNHZPVLASA-N 458.374 3.369 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 618008467 GYHWGIWAYMTWAC-UHFFFAOYSA-N 479.590 3.497 50 1 JGGF CC(C)C[C@H](NC(=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 504433801 MTOTXNDDEBPXOP-RKGXNEKNSA-N 497.585 3.133 50 1 JGGF biogenic CN(C)CCSSCCNC(=O)C1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1 618008835 LFKXXMZGKIGBJX-UHFFFAOYSA-N 493.617 3.426 50 1 JGGF COc1ccc2[nH]c(C)c(CC(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)c2c1 618009564 ZTYNIWMPAOMSQL-SFHVURJKSA-N 492.711 3.325 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccncc4)cccc2-3)cc1 14945682 ZNUCZCZYYCYWJD-UHFFFAOYSA-N 454.446 3.158 50 1 JGGF C=C(C)[C@H]1O[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)[C@H](O)[C@@H](O)[C@@H]1C(=C)C 96904180 XLZRGGMTMAERGM-SPDASSHHSA-N 480.598 3.426 50 1 JGGF Cn1c(CO[P@@](=O)(NCCCCC[N+](C)(C)C)N(CCCl)CCCl)cnc1[N+](=O)[O-] 1857536382 DKHUFWRZHCNQOW-PMERELPUSA-N 488.377 3.199 50 1 JGGF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@@H](O)c1ccccc1 84603209 IWELVMWDLZUKNP-LMUITSTGSA-N 495.012 3.393 50 1 JGGF C#C[C@@H](Br)O[C@H]1C[C@@H](O)[C@@H](C[C@H](OC(C)=O)[C@@H](Br)C/C=C/CC)O1 140388541 PJTUGLDFGXRFKM-JGIIIBNUSA-N 468.182 3.275 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@@H]1c1c[nH]c3ccccc13)CCCC2 98084712 FADFPSAYYUNGHN-MSOLQXFVSA-N 493.010 3.315 50 1 JGGF O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2Br)cc1)c1ccccc1 1772622678 RAECKXBPVCCFSO-UHFFFAOYSA-N 488.363 3.002 50 1 JGGF CC(=O)N1CCN(c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)CC1 1911572698 GYTFXBPUKVQFDI-YIPKYWMUSA-N 473.552 3.440 50 1 JGGF CN1C(=O)C[C@H]2CN[C@](CBr)(C3(NC(=O)C(F)(F)F)CCCC3)c3cccc1c32 963020221 GDNGXSFQDXVFQT-BUXKBTBVSA-N 474.321 3.321 50 1 JGGF Cc1nc(Oc2ccc3c(c2)NC(N)=C(C#N)[C@@H]3c2ccccc2C)cc(N2CCN(CCO)CC2)n1 1772572360 WURZMZFJWMQYCN-HHHXNRCGSA-N 497.603 3.251 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br 68198199 YPIBFZQJCQFGFY-VMHRPQTGSA-N 473.327 3.490 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(Br)ccc2O)CC1 618009035 PSFXQDJERYOKKZ-UHFFFAOYSA-N 490.489 3.066 50 1 JGGF O=C(O)C[C@@H](CC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Br)cc1 29565743 CBZJLJSPZAYODX-MRXNPFEDSA-N 477.359 3.222 50 1 JGGF CN1CCN(C(=O)c2ccccc2SSc2ccccc2C(=O)N2CCN(C)CC2)CC1 29479517 FGESUPCJVKTCDB-UHFFFAOYSA-N 470.664 3.261 50 1 JGGF CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1cccc(F)c1)B(O)O 195464971 ZIPHYVZZTDSBAU-PKTZIBPZSA-N 450.319 3.383 50 1 JGGF CC1=NN(c2cccc(S(=O)(=O)O)c2)[C@@]2(C1)[C@@H](Cl)C(=O)N2c1nc2ccccc2s1 6009752 ZJNZSDXKKPDZMW-LPHOPBHVSA-N 462.940 3.480 50 1 JGGF CC(=O)N[C@@H](CCCCN(Cc1ccccc1)C(=O)N(C)N=O)C(=O)NCc1ccccc1 5810891 AXBZTAHDISJXOL-QFIPXVFZSA-N 453.543 3.213 50 1 JGGF COc1cc(C2=NO[C@@]3(C2)C(=O)O[C@@H]2O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]3[C@@]25OO4)cc(OC)c1OC 473144255 ALBHUNPAFAQXDK-GJOQZGTPSA-N 489.521 3.348 50 1 JGGF CO[C@H]1O[C@]23CC[C@H]([C@H]1/C(O)=C\C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](OC(C)=O)C[C@@H](O)[C@]12C 255200270 BMTHUNQMCQVNSJ-GWHLTNPHSA-N 492.609 3.045 50 1 JGGF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCl)c1ccc2c(c1)CCN2C=O 963142934 LRQIBDXOWGKQEB-JTSKRJEESA-N 477.970 3.391 50 1 JGGF O=C1S/C(=C\c2cccc(OCc3ccccc3B(O)O)c2)C(=O)N1Cc1ccc(F)cc1 170133002 IWMUAPXKKVEYIX-XKZIYDEJSA-N 463.295 3.321 50 1 JGGF O=C(CCCl)NC[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623454 BONKLZGRYNWTEP-QRWLVFNGSA-N 456.848 3.173 50 1 JGGF Cc1ccc2nc(SCC(=O)N/N=C3\C(=O)Nc4ccccc43)n(-c3ccccc3)c(=O)c2c1 1662565 NKTRVUJVTSRDKM-UHFFFAOYSA-N 469.526 3.259 50 1 JGGF Cc1cn([C@H]2C[C@H](N(O)Cc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O 195493506 BMEUEPIPSAKFEZ-XUVXKRRUSA-N 461.635 3.414 50 1 JGGF C[C@@H]1CC[C@H]2[C@@H](C)[C@](C(=O)OCCC(=O)O)(C(F)(F)F)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 169367228 OWNOJBKJHDQJMO-SABBZXIJSA-N 452.422 3.187 50 1 JGGF C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 618018389 ZWPUHRFALRCPHJ-MRXNPFEDSA-N 474.092 3.405 50 1 JGGF CS(=O)(=O)c1ccc2[nH]c(CBr)c(CCN3C(=O)c4ccccc4C3=O)c2c1 587649722 YCEGRKUTJHMHNI-UHFFFAOYSA-N 461.337 3.305 50 1 JGGF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(C(=O)NN)c(Cl)c(N)c1Cl 587861452 PYNSQEYZYRWUFA-UHFFFAOYSA-N 461.231 3.454 50 1 JGGF CC(C)(N1C(=O)c2ccccc2C1=O)[C@]1(CCl)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963240121 XYPWZHMOTSFXCM-NBGIEHNGSA-N 463.921 3.343 50 1 JGGF COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(/C=N/NC(N)=O)c1 25975165 ZMFLIIUQGIOJEM-WGOQTCKBSA-N 479.574 3.405 50 1 JGGF CCN(CC)c1ccc(C(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)cc1 618008126 RYELBQDDOVGPNF-FQEVSTJZSA-N 466.717 3.444 50 1 JGGF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(C=O)[C@@]12O 2356480355 YLRYEAULWVNKHX-OEEPJNJMSA-N 450.915 3.032 50 1 JGGF COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)cc1 199895079 FQUNHYHXFVZGJZ-RTBURBONSA-N 457.874 3.244 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCCCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504772162 XPEVAAIZVBFUGG-AOMOPETPSA-N 497.585 3.279 50 1 JGGF biogenic O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(B(O)O)cc2)(C2CCCC2)N1 963177656 DHZHZHRIXZCZPN-CTNGQTDRSA-N 467.680 3.071 50 1 JGGF C[C@H]1CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCl)CCN1C(=O)Nc1ccccc1 45358660 HKNGLYDUXCCDEE-JTSKRJEESA-N 481.984 3.199 50 1 JGGF CCCCCC(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)CCCCC 147023973 LQBYKASOFQBCRN-XAPVIXHLSA-N 489.972 3.286 50 1 JGGF Cc1ccc(-n2cc(CN3C(=O)[C@]4(C(C#N)=C(N)OC5=C4C(=O)CCC5)c4ccccc43)nn2)cc1 169310541 JZJNBBIPMXHZFB-MHZLTWQESA-N 478.512 3.092 50 1 JGGF COc1ccc(/N=N/[C@@H]2C(=O)N(n3c(CCl)nc4ccccc4c3=O)C(=S)N=C2C)cc1O 72107750 GQIQYKJYNDMCJN-RRRUWBTGSA-N 484.925 3.226 50 1 JGGF CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl 253648790 XDJSPULNACHEOW-JENSYORBSA-N 492.996 3.307 50 1 JGGF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CBr)(C(=O)NCc2ccccc2)N1 962719052 ZESKYFVUKXUJSP-VQIMIIECSA-N 489.263 3.350 50 1 JGGF COc1cc2c3c(c1)O[C@](CBr)(CCN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587413576 HLZRSRIRAHMILU-AOMKIAJQSA-N 456.292 3.263 50 1 JGGF COc1cc2c3c(c1)O[C@@](CBr)(CCN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587413578 HLZRSRIRAHMILU-KSFYIVLOSA-N 456.292 3.263 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cccc(OC(F)(F)F)c2)C1 618009296 VEGQMDLLNWWLKN-INIZCTEOSA-N 479.590 3.497 50 1 JGGF COc1cccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)c1 28351178 GLANWBZVBSYVPO-UHFFFAOYSA-N 456.524 3.344 50 1 JGGF O=C1C2=C(O[C@@H](Cn3cc(-c4ccccc4)nn3)C2)c2ccccc2/C1=N/NC(=O)c1ccncc1 1857594593 UUIRWUWLPNHGAF-NLBAYLNJSA-N 476.496 3.257 50 1 JGGF COc1ccc(-c2ccc(/C=N/NC(=O)CNC(=O)c3ccc4c(c3)OCO4)o2)cc1Cl 3146286 BEYXCYZBXIQUAR-KIBLKLHPSA-N 455.854 3.217 50 1 JGGF O=C(CCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)N/N=C/c1cccc([N+](=O)[O-])c1 103248302 LZYCKQUPKKIFIH-WGOQTCKBSA-N 466.929 3.459 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504772165 XPEVAAIZVBFUGG-ZHQNSMGZSA-N 497.585 3.279 50 1 JGGF biogenic CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)C[C@@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O 195464962 REYAHQVQCFRFRY-IEXUWNMDSA-N 468.378 3.426 50 1 JGGF Cc1ccc(N2C=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)NN)=N2)cc1 587771423 SKFYSHMFSFBDNQ-YEJXKQKISA-N 458.335 3.006 50 1 JGGF CC(C)Cn1c(N)c([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O 587686416 UZTLWXADSNWSSP-GIGQVBGESA-N 473.774 3.105 50 1 JGGF C[C@H](C(=O)NNC(=O)NNC(=O)NOCc1ccccc1)c1cccc(Oc2ccccc2)c1 84616921 ABPDLNZEMNYZTG-KRWDZBQOSA-N 463.494 3.259 50 1 JGGF O=C1C(Cl)=C(NC(=O)C(Cl)Cl)[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc21 962904072 NCNLTCADVNPXRM-LHSJRXKWSA-N 483.710 3.235 50 1 JGGF CO[C@H]1C(=Cc2ccc(OCC=C(C)CC[C@H](O)C(C)(C)O)cc2)NC(O)=C(C)N1OO 2356805627 ADGZPYFMZMFWQW-UNMCSNQZSA-N 450.532 3.294 50 1 JGGF C[C@@]12C[C@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Cl)[C@@H]2C4 169342643 LXUOSZDIZYNUEN-KSAQLIAFSA-N 475.925 3.451 50 1 JGGF CS(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587606393 HOQCMKAHOBOHLA-NQIIRXRSSA-N 490.331 3.443 50 1 JGGF COc1cc(OC)c([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2CCCC3)cc1OC 102145539 XYMUMLSBBBAHIP-XMMPIXPASA-N 496.589 3.486 50 1 JGGF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O[Si](C)(C)C)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1 195268585 WWKAATFHZQAUOF-FZMAMCBBSA-N 482.690 3.379 50 1 JGGF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587837941 AJUSIXIRBDYJAW-BMLIUANNSA-N 492.208 3.408 50 1 JGGF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2C(=O)NC(=O)[C@@H]2Br)cc1 587877151 WMRJIFPDMICQFK-RTBURBONSA-N 494.172 3.207 50 1 JGGF O=C(CCCl)NC[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640110 OCXCUSYSVGMFCV-PXNSSMCTSA-N 456.848 3.173 50 1 JGGF O[C@@H]1[C@@H](CI)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1O 32139442 YDYFKYFBUSFLFX-GWOFURMSSA-N 463.486 3.051 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br 68198203 TXQWQSGSTDIGNQ-JHXRPTDYSA-N 492.370 3.141 50 1 JGGF C[C@@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](O1)[C@@H](Cl)[C@H]2C4 299811635 LXUOSZDIZYNUEN-PLVYOTAESA-N 475.925 3.451 50 1 JGGF N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1c(O)ccc2ccccc12 49089599 NYEGXFMVFQQQSB-DEOSSOPVSA-N 486.553 3.498 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2nc3ccccc3n2C)cc(OC)c1Br 84687699 YKHGVWDFYNKSFW-QPHXDFOYSA-N 461.316 3.191 50 1 JGGF O=C1[C@@H](Cl)[C@H](c2cc(Br)cc(Br)c2O)N1n1cnc2ccccc2c1=O 5838669 YIMYRGPQEMTRNW-KBPBESRZSA-N 499.546 3.454 50 1 JGGF C[C@@H]1CC[C@@H]2[C@@H](C)[C@](C(=O)OCCC(=O)O)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]32OO4 101497382 OWNOJBKJHDQJMO-BBYZAVEPSA-N 452.422 3.187 50 1 JGGF COc1ccc(NC(=O)Nc2ccc(C(=O)NN=C3C(=O)Nc4ccc(OC)cc43)cc2)cc1 1857600674 DSWHZLWGPCPJSO-UHFFFAOYSA-N 459.462 3.434 50 1 JGGF C=C1C[C@H](CC(=O)[C@](C)(CCl)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](OC(C)=O)C[C@H]12 2356332050 ZUJROUFLVVXBEN-GFDFAQSOSA-N 464.942 3.304 50 1 JGGF Cc1ccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc2c1 103163272 PLJMLRJMHOGKKC-FOKLQQMPSA-N 456.911 3.208 50 1 JGGF CN1C(=O)C[C@@H]2CN[C@](CBr)(C3(NC(=O)C(F)(F)F)CCCC3)c3cccc1c32 963020220 GDNGXSFQDXVFQT-BLVKFPJESA-N 474.321 3.321 50 1 JGGF N[P@](=O)(OCC1=CC(=O)c2ccccc2C1=O)N(CCBr)CCBr 1651192 ISYZCIXZTRIBDU-DEOSSOPVSA-N 480.093 3.167 50 1 JGGF CN(C)CCSSCCNC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2)ccc1O 621485862 PVSXGMHXZLMRQN-UHFFFAOYSA-N 465.616 3.377 50 1 JGGF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)Cc1ccccc1 96928204 IZCUAUANVBKGEO-QHCPKHFHSA-N 470.529 3.156 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@H](Cl)[C@H]1c1cccc([N+](=O)[O-])c1 199894837 YYYNCPFXRNSJGV-QZTJIDSGSA-N 472.845 3.143 50 1 JGGF O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=O)c1ccc(Br)cc1 299866922 WZBLSJZUZQCTOP-UHFFFAOYSA-N 491.345 3.211 50 1 JGGF N#CC1=C(N)OC2=C(C1(C#N)C#N)[C@@]1(CCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922067 IGIQQHVWPIQNNM-IDISGSTGSA-N 495.495 3.174 50 1 JGGF Cc1ccc(N2C=C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)NN)=N2)cc1 587771421 SKFYSHMFSFBDNQ-ASSNKEHSSA-N 458.335 3.006 50 1 JGGF COc1ccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](O)C[C@@H]([C@H]2C)[C@]53OO4)cc1 653705291 FOMVJIIGCKXEBQ-PFZPIDPSSA-N 460.523 3.430 50 1 JGGF COc1ccc(-c2c(OCCBr)ccc3c(=O)nc(N4CCOCC4)oc23)cc1 1772579366 OQJLYKHNZBAIBL-UHFFFAOYSA-N 461.312 3.474 50 1 JGGF COc1cc(C(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC 14953143 HHOZIIJUOGFCKO-UHFFFAOYSA-N 478.549 3.403 50 1 JGGF COc1cccc2cc3c(nc12)[C@]1(C=C(CO)OC2=C1OC(N)=C(C#N)[C@H]2c1cccs1)NCC3 963055689 JUOYMBOVPILLRP-FNZWTVRRSA-N 486.553 3.272 50 1 JGGF CN(N=O)C(=O)N(N)CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 17196922 KDJWSPQEDIGCNB-HXUWFJFHSA-N 471.514 3.104 50 1 JGGF CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@]3(CO)[C@@H](Oc4nc(=O)ccn43)[C@@H]2O[Si](C(C)C)(C(C)C)O1 195477681 YPGWLSDQTPCAJF-ZJDLJICXSA-N 498.725 3.005 50 1 JGGF CO[C@@H]1O[C@]23CC[C@H]([C@H]1C(O)=CC=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](OC(C)=O)C[C@H](O)[C@]12C 2356579404 BMTHUNQMCQVNSJ-CFAKEEKYSA-N 492.609 3.045 50 1 JGGF CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(S(C)(=O)=O)nc1)CC2=O 587489538 VDZTZQHXGRTUMO-LJQANCHMSA-N 454.342 3.399 50 1 JGGF C=C(CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)OC)[C@@H]2[C@@H](O)C[C@@]1(C)O)[C@H]1C[C@@H]2OC(=O)C[C@@]2(C)OO1 238746842 XYPFJFQPCOGHLG-NZZLEQILSA-N 480.598 3.235 50 1 JGGF Cc1cc(C(=O)NP(=O)(N2C[C@H](C)O[C@@H](C)C2)N2C[C@H](C)O[C@H](C)C2)c(C)n1C1CC1 17595915 CVZNQQGNUCDXMD-AOGMQRPXSA-N 452.536 3.496 50 1 JGGF NC(=O)CCc1ccc([C@@]2(CCl)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962657533 CCXOAPRWMAAANM-DQEYMECFSA-N 451.954 3.234 50 1 JGGF COc1cccc2c1N1C(=NC(C)=C(C(=O)NNC(=O)c3ccncc3)[C@H]1c1ccccn1)S2 1857565746 IFVQNEDOPFZVHO-HXUWFJFHSA-N 472.530 3.243 50 1 JGGF CO[C@@H]1OC(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccnc3)ccc2[C@H]1Cl 27631016 OYNAQLRQGXRVDC-BPYKYCOYSA-N 479.920 3.484 50 1 JGGF CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 45350800 CJZCJYPUCACIAU-UHFFFAOYSA-N 461.396 3.315 50 1 JGGF C#C[C@@H](Br)[C@H]1C[C@H]2O[C@H]([C@@H](Br)CC)C[C@H](Br)[C@H](O)C[C@H]2O1 136189120 CYCQRZMWRXZOJA-ZMOOXVQXSA-N 489.042 3.386 50 1 JGGF COc1ccc(-c2cc(C(=O)N[C@H](CCSSCCN(C)C)C(=O)O)co2)cc1OC 621431786 LGEOUJBNZZSIOX-MRXNPFEDSA-N 468.597 3.480 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(Br)cc2)C1 618009512 ZFXCJLSSMRSXFV-KRWDZBQOSA-N 488.517 3.289 50 1 JGGF O=C(CCNc1ccnc2cc(Cl)ccc12)NNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1 1911585503 RMYDVNOQKMNTKK-OAQYLSRUSA-N 462.941 3.033 50 1 JGGF C[C@@H](Br)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101035978 ACFIFIXHIUHOCT-GFCCVEGCSA-N 476.352 3.442 50 1 JGGF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 587221475 QCXBONFXHCLGRB-SCZZXKLOSA-N 460.381 3.044 50 1 JGGF O=C(CCCl)NC[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623458 BONKLZGRYNWTEP-YWZLYKJASA-N 456.848 3.173 50 1 JGGF COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl 85487883 XOGUZUVXPLTDMB-KALBNENASA-N 464.942 3.335 50 1 JGGF biogenic,in-vitro C/C1=C/[C@@H](O)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@]2(C)O 104954106 LBSJFNZGEMTYDO-GDZITTESSA-N 494.660 3.361 50 1 JGGF CC(=O)Nc1ccc(/C=C\c2cc(N=C=S)ccc2S(=O)(=O)O)c(S(=O)(=O)O)c1 78938524 JPFIABFQSOJRGG-IHWYPQMZSA-N 454.507 3.043 50 1 JGGF in-vitro COCCOP(=O)(OCCOC)[C@H](N/C(SC)=C(/C#N)C(=O)OC)c1ccccc1F 103222781 YNGXWKQVHZHELE-XMGGNUPJSA-N 476.463 3.204 50 1 JGGF C[C@]1(O)C=C[C@@](OO)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111373 ARVYBBKKJRWAHQ-FGZHOGPDSA-N 463.475 3.338 50 1 JGGF COc1ccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](O)C[C@@H]([C@H]2C)[C@]53OO4)cc1OC 653694185 HRQCEKSKVPFEFO-DRSWUQQISA-N 490.549 3.439 50 1 JGGF COc1cc(NC(=O)NC(=O)c2cccc(NC(=O)[C@@H](C)Br)c2)cc(OC)c1OC 28954640 LSZUTENMDJZVIX-LLVKDONJSA-N 480.315 3.396 50 1 JGGF CC(=O)NN=C[C@H](CCc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(F)cc1 299859429 XMPWBRRLTWCKLL-XZOQPEGZSA-N 454.546 3.210 50 1 JGGF C=CCn1c(=O)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 98085001 YQYRGKYECVODTI-NRFANRHFSA-N 465.465 3.337 50 1 JGGF CC(C)(C)OC(=O)N[C@@H](C(=O)[C@@H](N)Cc1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1 100765295 BLAOTRYEZWVIQN-YZSJRQJUSA-N 466.494 3.420 50 1 JGGF C[C@]12CCSSC[C@@H](N=C(N)N)CCCC3=C4C[C@H]1C[C@@H](CO)[C@@H](CCCO)[C@@]42CC3=O 85549493 PJNCTMHRARDHQR-AYMGIOHASA-N 481.728 3.267 50 1 JGGF biogenic,in-vitro C=CCN(NC(=O)NCCCN1CCN(c2ccccc2OC)CC1)c1ccc(OC)cc1 1857574427 KSKYFMKUEDYOIZ-UHFFFAOYSA-N 453.587 3.123 50 1 JGGF CC(C)Cn1c(N)c([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O 587684015 JDMGVVCCQGVHFL-OVWNDWIMSA-N 473.774 3.105 50 1 JGGF Cc1ccccc1C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)B(O)O 195462234 ISHXRXNCFXSBOC-GOTSBHOMSA-N 464.758 3.249 50 1 JGGF COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NC(=O)NCCCl)c1cc(=O)c(SC)ccc12 27716900 FAQSLUCFXHPGHW-CDXJDZJCSA-N 481.014 3.469 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](O)[C@H](C[C@@H](OC(C)=O)[C@H](Br)CC=CCC)O1 2356463465 AHJKPRCXDUDCBX-DBWAAGBOSA-N 452.183 3.343 50 1 JGGF Cc1c(O)ccc2c1[C@]1(CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]1Br)N[C@H](C(=O)O)C2 963510123 OOKPJLUZOYRAKM-DSETUZSISA-N 469.376 3.336 50 1 JGGF CO[C@@H]1OC(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccnc3)ccc2[C@@H]1Cl 27631005 OYNAQLRQGXRVDC-STWLZBDKSA-N 479.920 3.484 50 1 JGGF NC(=O)CCc1ccc([C@]2(CCl)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962657538 CCXOAPRWMAAANM-LOSJGSFVSA-N 451.954 3.234 50 1 JGGF CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 1772598680 VKKQAGILUZXSBY-WGQQHEPDSA-N 471.634 3.079 50 1 JGGF C[C@@]1(c2ccc(N3CCOCC3)cc2)CC(c2ccc(N3CCOCC3)cc2)=C(C#N)C(=O)N1 1772622890 HHFMQEWFZUVUQD-MHZLTWQESA-N 458.562 3.072 50 1 JGGF CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)o2)cc1 13151523 DLNFRRJZTVZNMI-MYYYXRDXSA-N 483.546 3.348 50 1 JGGF CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)nc2Cl)C1 618008276 WULMVOMNTOSUAG-CYBMUJFWSA-N 465.472 3.300 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C1 618009488 YWSZFNVBFQIHAW-KRWDZBQOSA-N 493.617 3.426 50 1 JGGF CN(C)CC(=O)NNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772580140 GALJSQWDCQSZHN-ACCUITESSA-N 455.522 3.195 50 1 JGGF O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1 98082862 FWRRIVAUIBHJDI-ZVHZXABRSA-N 459.491 3.480 50 1 JGGF COc1ccc(-c2nnc(-c3ccc(C(=O)N/N=C/c4cc(O)c(O)cc4O)cc3)o2)c(OC)c1 473247201 BFULKRQGQSBPAB-BRJLIKDPSA-N 476.445 3.302 50 1 JGGF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=NNC(N)=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 2356694035 UILOSARPFFZCST-CPWUZLOYSA-N 486.701 3.342 50 1 JGGF CC1=NN(c2ccc(S(=O)(=O)O)cc2)[C@@]2(C1)[C@@H](Cl)C(=O)N2c1nc2ccccc2s1 6009756 VNLNLDSLLKBJAI-LPHOPBHVSA-N 462.940 3.480 50 1 JGGF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCCBr)c1=O 29394954 RPUYPIQWWGGRRM-OAGGEKHMSA-N 458.357 3.013 50 1 JGGF CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccn2)c2ccc(Cl)cc2)cc1 13677329 ULLDHNAKOOJKFD-MFKUBSTISA-N 472.954 3.479 50 1 JGGF CC(C)(C)OC(=O)NNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887381 LKQBWUUEHMKYQS-UHFFFAOYSA-N 450.326 3.345 50 1 JGGF O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C1\C(=O)Nc2ccc(F)cc21 1662563 PQECTGWQSOLOEI-UHFFFAOYSA-N 473.489 3.090 50 1 JGGF CC1=NC(=S)N(n2c(CCl)nc3ccccc3c2=O)C(=O)[C@H]1/N=N/c1ccc(O)c([N+](=O)[O-])c1 72107624 RURNFJNJBDNRQH-QDVZYSMTSA-N 499.896 3.126 50 1 JGGF NNC(=O)c1ccc(COc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587879546 UEZJHVYSWUIPSU-UHFFFAOYSA-N 472.328 3.479 50 1 JGGF CC1(C)O[C@@]2(C[C@H]3C(C)(C)[C@@H](Cl)CC[C@]3(C)O)C(=O)c3cc(O)cc(O)c3C(=O)C2=C[C@@H]1O 2356536318 JFLNWCYVXTXVNU-DLQIGINHSA-N 478.969 3.496 50 1 JGGF CNC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)cc2c1 49114523 JTAYDILWVBUBNW-CYBMUJFWSA-N 480.908 3.484 50 1 JGGF C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 618018386 ZWPUHRFALRCPHJ-INIZCTEOSA-N 474.092 3.405 50 1 JGGF Cc1ccc([C@@H]2C(C#N)=C(N)Nc3cc(Oc4cc(N5CCN(CCO)CC5)nc(C)n4)ccc32)cc1 1772622529 GCLYGWBWQQQXGK-MHZLTWQESA-N 497.603 3.251 50 1 JGGF CCOc1cc([C@H]2C(C#N)=C(N)[N+](c3ccc(S(N)(=O)=O)cc3)=C3CCCC[C-]32)ccc1OC 55805351 MOFUWGQLCACKSC-XMMPIXPASA-N 480.590 3.466 50 1 JGGF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN)cc2)cc1 587918869 AUTUBELKNFKEMZ-UHFFFAOYSA-N 455.923 3.153 50 1 JGGF O=CC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 2356654029 VDIFGESBHJLSFS-JVYGEBFASA-N 492.480 3.057 50 1 JGGF O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)CC1 587217739 YVJHBLZZWPVMEA-UHFFFAOYSA-N 455.967 3.072 50 1 JGGF COc1cc2cc(C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)[nH]c2cc1OC 618008476 HHRWGGBLMATWOC-UHFFFAOYSA-N 494.683 3.097 50 1 JGGF C[C@@]12CCSSC[C@H](NC(=N)N)CCCC3=C4C[C@H]1C[C@@H](CO)[C@@H](CCCO)[C@]42CC3=O 2356382837 PJNCTMHRARDHQR-GIUQLWKGSA-N 481.728 3.476 50 1 JGGF CN(C)c1cc(CO[P@](N)(=O)N(CCBr)CCBr)sc1[N+](=O)[O-] 26378555 WDAZZONHGHCIDG-QFIPXVFZSA-N 494.146 3.398 50 1 JGGF Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1O)c1ccc(Br)cc1 103283925 REGSBTZPYLTYEF-JWGURIENSA-N 458.272 3.402 50 1 JGGF NNC(=O)c1c[nH]c2ccc(C(F)(F)F)cc2c1=Nc1ccc(NCCCN2CCOCC2)cc1 473169324 NQENCVLHNRXXDX-UHFFFAOYSA-N 488.514 3.157 50 1 JGGF Cc1ccc2c(c1)[C@@]1(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc31)C(C#N)=CO2 963687025 MUICGQFKJRCOCN-IALVYGIMSA-N 495.535 3.071 50 1 JGGF Cc1ccccc1C(=O)Nc1cccc(C(=O)NN/C=C2\C=C(Cl)C=C([N+](=O)[O-])C2=O)c1 15961092 IKLSAGLCBFTUTA-NTCAYCPXSA-N 452.854 3.232 50 3 JGGF C[C@@]12C(=CC(=O)C[C@H]1SCCS(=O)(=O)O)C(C#N)=C(N)N2c1ccc(Cl)c(Cl)c1 1634756 DFVYPMIPHVRBMC-SJLPKXTDSA-N 474.391 3.155 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 13312742 VDIFGESBHJLSFS-ALMQMIPOSA-N 492.480 3.057 50 1 JGGF endogenous,in-man CCCC[C@@H](Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F 40862550 UBTKULHDFFCRLZ-MRXNPFEDSA-N 483.317 3.240 50 1 JGGF O=C(N/N=C/c1cn(Cc2cc(-c3ccccc3)cnc2N2CCOCC2)nn1)c1ccc(F)cc1 299866204 VHYNDWJYHHVPFZ-MUFRIFMGSA-N 485.523 3.128 50 1 JGGF CC[N+](C)(C)CCCCN[P@@](=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl 1857538610 GUVVRPPKXQKONO-SSEXGKCCSA-N 488.377 3.199 50 1 JGGF O=C1S/C(=C\c2ccc(OCc3ccccc3B(O)O)cc2)C(=O)N1Cc1ccc(F)cc1 170132993 MKANCOKRJPTBKD-XKZIYDEJSA-N 463.295 3.321 50 1 JGGF C/C(=N\NC(=O)/C(C#N)=C/c1ccc(Br)cc1)c1c(O)c2ccc(O)cc2oc1=O 1857555813 BDJPIHRGILSXJU-PQNKEMATSA-N 468.263 3.414 50 1 JGGF COc1cccc([C@H]2[C@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O 653707791 RKIIXVQQDJGZAU-HOTGVXAUSA-N 465.940 3.353 50 1 JGGF COc1cccc2c3c(cnc12)CCN[C@]31C(C=O)=C(N)Oc2ccc(Br)cc21 963057825 OUHDYFSXCDJTIY-JOCHJYFZSA-N 452.308 3.157 50 1 JGGF N#Cc1cc(CO[P@](N)(=O)N(CCBr)CCBr)sc1[N+](=O)[O-] 26380509 PCFZLQUWAZRYDJ-NRFANRHFSA-N 476.087 3.203 50 1 JGGF CC(C)c1cc(-n2nnc(C(=O)NCCCl)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O 169313092 CJFMDQHCWOVQSO-UHFFFAOYSA-N 499.999 3.270 50 1 JGGF O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)NN=C1C(=O)Nc2ccccc21 1857596959 UUZUGTOQNCPPFN-UHFFFAOYSA-N 483.553 3.204 50 1 JGGF N#Cc1cc(COP(=O)(NCCBr)NCCBr)sc1[N+](=O)[O-] 223592025 OXMVUACGCIPIIT-UHFFFAOYSA-N 476.087 3.122 50 1 JGGF O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CNCc3ccccc3)ccc(NC[C@@H](O)CCl)c21 27428632 JIFVZNLXQMLNRK-RBUKOAKNSA-N 493.991 3.036 50 1 JGGF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COP(=O)(c1ccccc1)c1ccccc1 43260597 NIZIYUOQROUCGN-QFIPXVFZSA-N 481.441 3.271 50 1 JGGF NS(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605840 FIGDUCWUDKYAME-GHTZIAJQSA-N 490.331 3.292 50 1 JGGF Cc1nc(Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccccc2C)cc(N2CCN(CCO)CC2)n1 1772652482 SOYKJZLLLFLRTC-MHZLTWQESA-N 498.587 3.218 50 1 JGGF CCOc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc3c(c2)OCCO3)cc(Br)c1OC 84672142 WYOYGJGJDSZYMF-DOUQRPAJSA-N 479.327 3.465 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccncc2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504064871 IQAVHFGHPQBDFZ-UVIUDHQTSA-N 474.554 3.229 50 1 JGGF biogenic CN(C)CCSSCCNC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1 618009002 OHCVCNHBHNBETF-UHFFFAOYSA-N 488.517 3.289 50 1 JGGF C#CC=CC[C@H](Br)[C@H](C[C@@H]1O[C@H](CC)[C@H](Br)C[C@@H]1O)OC(C)=O 2356803815 XLPAEGWDOHKIEU-NEXGVSGLSA-N 452.183 3.343 50 1 JGGF COC(CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(OC)OC)OC 29472507 SPFCWIAACJIFIK-UHFFFAOYSA-N 480.608 3.183 50 1 JGGF COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(Cl)Cl)CC2)c(F)c1 36161669 JCAFBSFWIGHJBQ-UHFFFAOYSA-N 471.287 3.487 50 1 JGGF C[C@@H]1CC[C@H]2[C@@H](C)[C@](C(=O)OCCC(=O)O)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 169367225 OWNOJBKJHDQJMO-AHAHWLDCSA-N 452.422 3.187 50 1 JGGF C[C@@H]1CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCl)CCN1C(=O)Nc1ccccc1 45358658 HKNGLYDUXCCDEE-VGSWGCGISA-N 481.984 3.199 50 1 JGGF NNC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956233 AONKRTSUGXVFRZ-UHFFFAOYSA-N 467.938 3.238 50 1 JGGF CN1C(=O)C[C@H]2CN[C@@](CBr)(C3(NC(=O)C(F)(F)F)CCCC3)c3cccc1c32 963020225 GDNGXSFQDXVFQT-HXPMCKFVSA-N 474.321 3.321 50 1 JGGF COc1cccc(N2CCN(CCNCc3ccc(CN4CCCCC4)o3)C2=C(C#N)C#N)c1 36338475 GUSYARONYRUHIZ-UHFFFAOYSA-N 460.582 3.445 50 1 JGGF Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 38155285 ZCEIGMROYJJQEA-CDDCAVKJSA-N 475.221 3.377 50 1 JGGF COC1=C(OC)[C@]23C(=CC1=O)[C@H](OC(=O)CCl)[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13 1857640823 SDYLRZRQHVCARG-YMSNPIRBSA-N 492.952 3.326 50 1 JGGF Cc1cc(C)c2ccc(C(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)nc2c1O 618008637 IXGQBEXWUVAQKK-SFHVURJKSA-N 490.695 3.469 50 1 JGGF CC1(C)[C@@H](Cl)C[C@@]23[C@H]4CC(=O)N2CC=C2NC(=O)N[C@]21N3c1cc(Br)ccc14 2356797318 NUEGQJMGNKKOMK-MGFDPJTISA-N 463.763 3.225 50 1 JGGF COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1 653873332 ASECZPPQIQZBET-JVWAILMASA-N 473.558 3.285 50 1 JGGF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cccc(-c3ccc(B(O)O)cc3)c2)N1 963195075 KWHCSWXVKZFUHZ-GHTZIAJQSA-N 475.659 3.394 50 1 JGGF O=C(O)C[C@H](CC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Br)cc1 29565746 CBZJLJSPZAYODX-INIZCTEOSA-N 477.359 3.222 50 1 JGGF CS(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587606395 HOQCMKAHOBOHLA-WIYYLYMNSA-N 490.331 3.443 50 1 JGGF O=C(CCl)Nc1ccc(-n2nc(OC[C@H](O)CO)nc2-c2ccc(Cl)c(Cl)c2)cc1 1857752312 KJIQXYFYDZBWRZ-CQSZACIVSA-N 471.728 3.150 50 1 JGGF COc1cc(CCC(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC 14953186 LHUNFEXUROHDNV-UHFFFAOYSA-N 492.576 3.332 50 1 JGGF COc1cc(C[C@@H]2c3cc4c(cc3CCN2CCCl)O[S@@](=O)O4)cc(OC)c1OC 29391061 VUEHKGMNCXJCGM-JTBPQFFMSA-N 453.944 3.443 50 1 JGGF COc1cc(NC(=O)NC(=O)c2cccc(NC(=O)CBr)c2)cc(OC)c1OC 40936605 RUHVDJHLYNWIFR-UHFFFAOYSA-N 466.288 3.008 50 1 JGGF C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@]2(C=O)C(C=O)=C[C@@H](OC(=O)CCC)C[C@@H]12 2356767178 SIFNZKURRCNDHK-APXQRNNSSA-N 460.567 3.500 50 1 JGGF C[C@@H](C(=O)c1ccc(Cl)cc1)/C(=N/NC(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1 102952720 ACHPSLPZGZWPHG-XZJXGXDCSA-N 455.824 3.345 50 1 JGGF CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C 170069643 AKLZVNSHWYYYBS-ZMSDIMECSA-N 478.555 3.412 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 1857622607 KGOCDLACWMBACL-BZCQOORYSA-N 458.551 3.397 50 1 JGGF Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3cccc(C(F)(F)F)c3)c(=O)c12 49803509 RJVYLRAULZTRLL-PPDIBHTLSA-N 469.423 3.453 50 1 JGGF O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)N1CCN(C2CCNCC2)CC1 72117010 FZFHXNZVTFARFY-UHFFFAOYSA-N 489.657 3.222 50 1 JGGF COc1ccccc1[C@@H]1[C@H](Cl)C(=O)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 199895269 JSDOBOGJXLLIKU-RBUKOAKNSA-N 457.874 3.244 50 1 JGGF CCn1c([C@H](CCCNC(=N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21 1857759494 LQDZQZLNEJLGGN-SFHVURJKSA-N 466.973 3.357 50 1 JGGF COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NC(=O)NCCCl)c1cc(=O)c(SC)ccc12 27716886 FAQSLUCFXHPGHW-YRISNDGFSA-N 481.014 3.469 50 1 JGGF O[C@H]1C(NCC[C@@H]2CCCCN2)=NC[C@@H](Cl)N1CCNCc1csc2ccc(Cl)cc12 38420919 YHTGPUXGIBWHPN-XJABCFGWSA-N 484.497 3.364 50 1 JGGF in-vitro NCCc1cc(Br)c(OCCCN/C=C2/C(=O)C[C@H](Cl)C2=O)c(Br)c1 217507564 LAJMPENPXJYOTD-FPAJZGIOSA-N 494.611 3.105 50 1 JGGF Cc1cc(N)c2c(c1)C(=O)C[C@](CI)(CN1C(=O)c3ccccc3C1=O)O2 587387533 UHLGOUISRZKTPH-FQEVSTJZSA-N 476.270 3.012 50 1 JGGF COc1cc2c(cc1OC)[C@@H](c1ccc(B(O)O)c(C)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673526 HOYBNWPXVQAVDR-XMMPIXPASA-N 499.294 3.499 50 1 JGGF Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 38155287 ZCEIGMROYJJQEA-JIPGFRIASA-N 475.221 3.377 50 1 JGGF C[C@H](Cl)[C@]1(c2ccc3c(c2)NC(=O)CO3)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968463 CKRQIYKLDOSIQV-PAILAITFSA-N 457.260 3.419 50 1 JGGF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)NCCCl)cc1 587897117 SEEZFCCWVWGMJM-UHFFFAOYSA-N 459.782 3.221 50 1 JGGF CCCC(=O)Nc1cc(NC(=O)CCC)cc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1 169320181 RPCUQVCMTIODBV-UNOMPAQXSA-N 457.483 3.334 50 1 JGGF COc1cc2c3c(c1)O[C@](CNC(=O)CCl)(c1ccccc1Br)[C@@H](C2)C3=O 587414148 TWXPQUHWMPELJZ-VBKZILBWSA-N 450.716 3.456 50 1 JGGF O=C(CBr)NCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586970889 IAEQWNGBQOLZRQ-UHFFFAOYSA-N 471.764 3.071 50 1 JGGF C[C@@]12CCSSC[C@H](NC(=N)N)CCCC3=C4C[C@H]1C[C@H](CO)[C@@H](CCCO)[C@]42CC3=O 2356382838 PJNCTMHRARDHQR-QNJLJEIHSA-N 481.728 3.476 50 1 JGGF C[C@@H](NC(=O)[C@@H](C)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br)c1ccccc1 17377001 DWFABGMGTSVDRG-GPBGULSXSA-N 498.215 3.030 50 1 JGGF C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O 142501734 IEAVQBPWJFNHOV-RWPZCVJISA-N 460.500 3.407 50 1 JGGF COc1cc(/C=N/NC(=O)[C@H](OC)c2nc3ccccc3n2C)cc(OC)c1Br 84687700 YKHGVWDFYNKSFW-NMONLQQWSA-N 461.316 3.191 50 1 JGGF Cc1cn([C@H]2C[C@@H](N(O)Cc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O 195493501 BMEUEPIPSAKFEZ-VAMGGRTRSA-N 461.635 3.414 50 1 JGGF N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(COC(=O)N(CCCl)CCCl)cc1 26143478 KWBDJOFPPCVDHT-IBGZPJMESA-N 454.354 3.317 50 1 JGGF Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 58678019 ZCEIGMROYJJQEA-NARYLQEBSA-N 475.221 3.377 50 1 JGGF CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@]21C)[C@]1(C)C=CC(=O)C=C1C[C@H]3Cl 253648784 XDJSPULNACHEOW-BLPRESQISA-N 492.996 3.307 50 1 JGGF COc1ccc2c(c1)CCN1O[C@@]3(C[C@H]21)C(=O)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@@]14OO2 473149729 KHBHGIPIYJHIPS-WSHLPJLLSA-N 457.523 3.441 50 1 JGGF COc1cc(OC)c2c(-c3ccc(Cl)cc3)c(C(=O)C(=O)NNC(=S)N(C)C)[nH]c2c1 103266724 SGZIKNGWNJCNRK-UHFFFAOYSA-N 460.943 3.156 50 1 JGGF CC(=O)c1ccc2c(c1)[C@]1(C=NN(C(C)C)C(=O)[C@@H]1Cl)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625902 DDGVKBOLTPDAJV-BSRJHKFKSA-N 477.945 3.175 50 1 JGGF COc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccc(C)cc1 33347911 URJCSJXMVIXOFD-UCQKPKSFSA-N 469.475 3.443 50 1 JGGF COc1ccc(N2CCN(CCNCc3ccc(CN4CCCCC4)o3)C2=C(C#N)C#N)cc1 36338476 YIJQMOIDSYGDRQ-UHFFFAOYSA-N 460.582 3.445 50 1 JGGF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 587221476 QCXBONFXHCLGRB-WCBMZHEXSA-N 460.381 3.044 50 1 JGGF CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2cc3cccc(O)c3cc2O)C1 618008102 RMPXDTQEWURWLL-QGZVFWFLSA-N 477.652 3.162 50 1 JGGF COc1ccc2c(c1)SC1=NC(C)=C(C(=O)NNC(=O)c3ccncc3)[C@@H](c3ccccn3)N12 1857613388 YLORDMLUUXTOJD-OAQYLSRUSA-N 472.530 3.243 50 1 JGGF O=C/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C\Nc1cnc(Br)cn1 587889559 NWNAHVQBDFALHS-WQLSENKSSA-N 468.138 3.403 50 1 JGGF COc1cc2c(cc1OC)[C@@H]1C[C@]3(ON1CC2)C(=O)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@@]14OO2 473146874 DPSAKXWCURTXOF-PYZTUSCSSA-N 487.549 3.450 50 1 JGGF CS(=O)(=O)Nc1ccc([C@]2(CCl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962702694 SMKHZBHFCJEQMU-AEFFLSMTSA-N 480.867 3.297 50 1 JGGF Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 17297190 KIYFNBKONQMDDJ-NXIAOYQKSA-N 484.188 3.100 50 1 JGGF CCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C 28563022 FKPVAQHODJLXJR-AOIWGVFYSA-N 473.705 3.077 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 43450417 OSLQQDMGHVQLCH-ZMJQIYLJSA-N 467.437 3.105 50 1 JGGF O=S(=O)(O)c1cc(N=C=S)ccc1/C=C/c1ccc(NC=S)cc1S(=O)(=O)O 84385741 NXIVUMHWIDLIPT-OWOJBTEDSA-N 456.548 3.454 50 1 JGGF CCOP(=O)(OCC)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C 170069647 AKLZVNSHWYYYBS-UXLLHSPISA-N 478.555 3.412 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@@H](N(CCCl)CCCl)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 43967580 OSLQQDMGHVQLCH-UWYRBSNNSA-N 467.437 3.105 50 1 JGGF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl 33833059 XOGUZUVXPLTDMB-CMDJXCLXSA-N 464.942 3.335 50 1 JGGF in-man N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1c(O)ccc2ccccc12 49089600 NYEGXFMVFQQQSB-XMMPIXPASA-N 486.553 3.498 50 1 JGGF CC(=O)Nc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nn1 587537223 BWHWCLXGSHHPGT-NQIIRXRSSA-N 470.279 3.393 50 1 JGGF NS(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605873 FIGDUCWUDKYAME-RXVVDRJESA-N 490.331 3.292 50 1 JGGF CCC(=O)O[C@]1(C(=O)C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 26251276 HJYRDUNOPURSKN-GSRMLEHPSA-N 480.985 3.490 50 1 JGGF Cc1cc(C(=O)NP(=O)(N2C[C@H](C)O[C@H](C)C2)N2C[C@@H](C)O[C@H](C)C2)c(C)n1C1CC1 17595910 CVZNQQGNUCDXMD-ZJSFYRHKSA-N 452.536 3.496 50 1 JGGF CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@]3(CO)[C@@H](Oc4nc(=O)ccn43)[C@@H]2O[Si](C(C)C)(C(C)C)O1 195477676 YPGWLSDQTPCAJF-UFGBVDADSA-N 498.725 3.005 50 1 JGGF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1NC(=O)CNC(=O)CCl 587880746 AWOBNGJRZSYTIN-UHFFFAOYSA-N 480.779 3.306 50 1 JGGF C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@H]3C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(C)=O 1857549895 OBYBDUOIMCNYBR-WYEIHJKRSA-N 470.562 3.110 50 1 JGGF Cc1cc2c(cc1S(=O)(=O)Oc1cccc(C(=O)N/N=C\c3ccc(C#N)cc3)c1)OCO2 40865786 SPKBFNCLRWPSMP-MXAYSNPKSA-N 463.471 3.127 50 1 JGGF C#CCN1C(=O)[C@@]2(C(C#N)=C(c3c[nH]c4ccccc34)OC(N)=C2C(=O)OCC)c2ccccc21 53244001 OMVUAIYMXSITJA-HHHXNRCGSA-N 464.481 3.084 50 1 JGGF CC(=O)N[C@H](CCCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 5811501 ZSKORNXGCDFRGY-HSZRJFAPSA-N 473.017 3.428 50 1 JGGF CN(C)CCSSCCNC(=O)CCNC(=O)c1cc(-c2cccc(F)c2)ccc1O 618018385 ZWDYIAGFCWMDNV-UHFFFAOYSA-N 465.616 3.377 50 1 JGGF O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21 1772613009 RGPPENXNCJVEBN-UHFFFAOYSA-N 479.237 3.498 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2cccnc2)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504028889 RBFGASJFBHLRGG-OXBHTIGNSA-N 474.554 3.229 50 1 JGGF biogenic N#Cc1cnn2c(Nc3cccc(N(CCCl)CCCl)c3)cc(CN3CCOCC3)nc12 1772606335 XYPPIPPIJAYUNL-UHFFFAOYSA-N 474.396 3.461 50 1 JGGF Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(CCBr)c3ccccc31)C(C#N)=C(N)O2 98085696 VZHIOWQHUPAENK-HSZRJFAPSA-N 476.334 3.295 50 1 JGGF COc1ccc2c(c1OC)[C@@](CCl)([C@H](C)N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780350 XZSAJKGLJUHZGI-LFPIHBKWSA-N 455.942 3.234 50 1 JGGF Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3ccc(Br)cc3)c(=O)c12 49802817 QTACRUHHFUVOIB-MSXFZWOLSA-N 480.322 3.197 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@H](C)[C@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 195338977 KGOCDLACWMBACL-DEEZAHEZSA-N 458.551 3.397 50 1 JGGF CC(=N\NC(=O)c1ccc(Cl)cc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)N1CCCCC1 103230479 FNVNHSTYZFQRSG-XSSNOMJDSA-N 476.990 3.005 50 1 JGGF COc1ccc2c(c1OC)[C@](CCl)([C@H](C)N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780348 XZSAJKGLJUHZGI-BSEYFRJRSA-N 455.942 3.234 50 1 JGGF Cc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 17297187 KIYFNBKONQMDDJ-QXQHSFHQSA-N 484.188 3.100 50 1 JGGF C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4ccccc4Cl)cn1c23 103290964 WHUSPOAYVQCKEZ-VQFVUHPTSA-N 497.958 3.263 50 1 JGGF COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)[C@H]4CC(C)(C)C[C@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl 33833058 XOGUZUVXPLTDMB-HYRINLPZSA-N 464.942 3.335 50 1 JGGF in-man N[P@@](=O)(OCC1=CC(=O)c2ccccc2C1=O)N(CCBr)CCBr 1493777 ISYZCIXZTRIBDU-XMMPIXPASA-N 480.093 3.167 50 1 JGGF CS(=O)(=O)c1ccccc1[C@@]1(CBr)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962732299 ZHBPBWHOVXZKLY-QAPCUYQASA-N 476.314 3.374 50 1 JGGF Cc1nc(Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccccc2C)cc(N2CCN(CCO)CC2)n1 1772652481 SOYKJZLLLFLRTC-HHHXNRCGSA-N 498.587 3.218 50 1 JGGF O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1cc2ccccc2s1 100950767 RDPUZKSRQXVWOK-CALCHBBNSA-N 471.604 3.447 50 1 JGGF NNC(=O)c1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587203474 JWTIHWTVJLKHTI-QFIPXVFZSA-N 487.516 3.267 50 1 JGGF C[C@]1(C[C@]2(O)C(=O)N(CCCl)c3ccccc32)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962647121 XYGRCFOWMJITIH-ITEAAPOESA-N 498.885 3.263 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 608247 OSLQQDMGHVQLCH-YBAXTEPTSA-N 467.437 3.105 50 1 JGGF CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)C1 13146643 FYOGNADCOHPXCH-AOBKZXEFSA-N 496.524 3.352 50 1 JGGF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587841562 RERJRXRRIMLJRB-BMLIUANNSA-N 492.208 3.408 50 1 JGGF CN1CCN(Cc2cc(Nc3ccc(N(CCCl)CCCl)cc3)n3ncc(C#N)c3n2)CC1 1772648502 ZXHQDXILCRQXPZ-UHFFFAOYSA-N 487.439 3.376 50 1 JGGF CC1=NN(c2cccc(S(=O)(=O)O)c2)[C@@]2(C1)[C@H](Cl)C(=O)N2c1nc2ccccc2s1 6009750 ZJNZSDXKKPDZMW-APWZRJJASA-N 462.940 3.480 50 1 JGGF C[C@@H](Oc1ccc([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1)C(=O)NN 962960506 UXCCEAZUGHADDY-QRQCRPRQSA-N 463.500 3.378 50 1 JGGF CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(C(=O)NCCCN=C=S)cn3)nc2n1C1CCCC1 1857544714 KDZHUDCMUHLDDX-UHFFFAOYSA-N 492.609 3.031 50 1 JGGF CC(=O)O[C@@H]1C[C@H](Br)C(C)(C)O[C@]1(C)[C@]1(O)C[C@H](Br)C(C)(C)C[C@@H]1O 2356800821 QHUOFQNCVSNSHQ-IUPAEHQTSA-N 486.241 3.315 50 1 JGGF Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1N)c1ccc(Br)cc1 103283922 YIKPLJBZSZRMQO-QJOMJCCJSA-N 457.288 3.279 50 1 JGGF C[C@H]1CN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCl)CCN1C(=O)Nc1ccccc1 45358656 HKNGLYDUXCCDEE-HTAPYJJXSA-N 481.984 3.199 50 1 JGGF COCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(NC(=O)CCl)cc2)n1 1857637493 UDFXBXOJYVNSLJ-UHFFFAOYSA-N 476.917 3.163 50 1 JGGF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1OO 2356798706 SUFJATWTWJPTJA-SNQSMTDHSA-N 454.560 3.265 50 1 JGGF COc1ccc(/N=N/[C@H]2C(=O)N(n3c(CCl)nc4ccccc4c3=O)C(=S)N=C2C)cc1O 72107749 GQIQYKJYNDMCJN-IRCXXISZSA-N 484.925 3.226 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccccn2)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 503924627 MAFPMZXFWPXWJT-OXBHTIGNSA-N 474.554 3.229 50 1 JGGF biogenic C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCOC(=O)CBr)c4cc23)c1 1772630455 TZYIEAQKOJXMIB-UHFFFAOYSA-N 467.279 3.201 50 1 JGGF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CBr)nc1-2 586972413 QDPNMYSFPFBPTI-UHFFFAOYSA-N 453.279 3.381 50 1 JGGF COc1cccc2cc3c(nc12)[C@@]1(C=C(CO)OC2=C1OC(N)=C(C#N)[C@@H]2c1cccs1)NCC3 963055696 JUOYMBOVPILLRP-FQRUVTKNSA-N 486.553 3.272 50 1 JGGF COC(=O)c1ccccc1S(=O)(=O)OCC[C@@H]1CCC[C@@H]2CC[C@]3(C)OO[C@]12[C@@H](OC)O3 43860831 WBJSRNUNMJOVLA-CTDHHTNQSA-N 470.540 3.185 50 1 JGGF C[C@]1(C[C@]2(O)C(=O)N(CCCl)c3ccccc32)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962673695 VELMOACXRRTWGV-OYUWMTPXSA-N 493.991 3.412 50 1 JGGF CC1=C[C@@H]2[C@H]3C[C@@H](C)[C@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 254016469 KGOCDLACWMBACL-NDZBYHHWSA-N 458.551 3.397 50 1 JGGF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCCN(CCCl)CCCl)cc1 1857629260 MHFKYSJXUZHRBE-UHFFFAOYSA-N 485.408 3.426 50 1 JGGF NCCCOc1c(Br)cc(CCN/C=C2/C(=O)C[C@H](Cl)C2=O)cc1Br 39036761 YSUUYBFQCKFHFE-FPAJZGIOSA-N 494.611 3.105 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2cccnc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504028886 RBFGASJFBHLRGG-FSNYMYROSA-N 474.554 3.229 50 1 JGGF biogenic COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C(=O)NN)ccc5[nH]4)[nH]c23)cc1 586952460 DONHRMMYWOXNEN-UHFFFAOYSA-N 476.518 3.124 50 1 JGGF NCCCOc1c(Br)cc(CCNC=C2C(=O)C[C@H](Cl)C2=O)cc1Br 2356557069 YSUUYBFQCKFHFE-AWEZNQCLSA-N 494.611 3.105 50 1 JGGF CC(C)(Cc1ccc(NC(=O)CBr)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 96902230 ZJQPQOQSOANKBA-IBGZPJMESA-N 488.382 3.211 50 1 JGGF CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(-c2cc3ccc(C(=O)OCOC(C)=O)cc3[nH]2)cc1OCCOc1cc(C)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OC(C)=O 238809702 ZWBZDIXRWKLUMN-UHFFFAOYSA-N 979.898 3.172 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(F)c(O)c(Cl)c2)C1 618016699 AKRKKNVUNKXSTP-ZDUSSCGKSA-N 464.028 3.096 50 1 JGGF O[C@H]1C(NCC[C@@H]2CCCCN2)=NC[C@H](Cl)N1CCNCc1csc2ccc(Cl)cc12 38420921 YHTGPUXGIBWHPN-WEYGHZABSA-N 484.497 3.364 50 1 JGGF in-vivo CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@]3(CO)[C@H](Oc4nc(=O)ccn43)[C@@H]2O[Si](C(C)C)(C(C)C)O1 195773637 YPGWLSDQTPCAJF-RJJVWVDVSA-N 498.725 3.005 50 1 JGGF CC(=O)c1ccc2c(c1)[C@@]1(C=NN(C(C)C)C(=O)[C@@H]1Cl)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625906 DDGVKBOLTPDAJV-IUKKYPGJSA-N 477.945 3.175 50 1 JGGF COc1cc2c(cc1OC)[C@@H](C)N(CN1C(=O)C(=NNC(=O)c3cccnc3)c3ccccc31)CC2 2356733030 OQXULBLIMAUYAG-QGZVFWFLSA-N 485.544 3.156 50 1 JGGF O=C(CCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)N/N=C/c1ccc2c(c1)OCO2 103247303 ICLDLVOBABNZPJ-JFLMPSFJSA-N 465.941 3.279 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1 199894749 AQBIXPMGVCUSHT-MSOLQXFVSA-N 472.845 3.143 50 1 JGGF C[C@@]1(OO)C=C[C@@](O)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111216 AAVKTROOPPHNOP-YADHBBJMSA-N 463.475 3.338 50 1 JGGF O=C1S/C(=C\c2ccc(NCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1 170143780 AIDZXEMDYPDCTD-XKZIYDEJSA-N 462.311 3.354 50 1 JGGF COc1ccc(-c2nnc(-c3ccc(C(=O)N/N=C/c4c(O)cc(O)cc4O)cc3)o2)c(OC)c1 473249661 XVDDDZVLLRAVPS-BRJLIKDPSA-N 476.445 3.302 50 1 JGGF CC(=O)N[C@@H](CSC(=S)NCCCCCP(=O)(c1ccccc1)c1ccccc1)C(=O)O 1857651385 STYNSSUYMCTXOT-NRFANRHFSA-N 492.603 3.368 50 1 JGGF O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1cc2ccccc2s1 253638622 RDPUZKSRQXVWOK-QAQDUYKDSA-N 471.604 3.447 50 1 JGGF C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(N2CCCC2)c1 618016961 CVPNAEYLFNPLQI-KNQAVFIVSA-N 478.728 3.473 50 1 JGGF N#CC1=C(NCC(=O)N2CCCCC2)N(c2ccccc2)C(=O)N2CCCC[C@H](N3CCCC3)[C@H]12 53276590 QDJSIWUAKQZUKW-ZCYQVOJMSA-N 476.625 3.283 50 1 JGGF CC(C)Cn1c(N)c([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O 587684013 JDMGVVCCQGVHFL-DGIBIBHMSA-N 473.774 3.105 50 1 JGGF COC(=O)CCCCCCC(=O)NNc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1 1772575402 WPAOOQSLASGUJW-UHFFFAOYSA-N 458.563 3.205 50 1 JGGF O=C1c2ccccc2C(=O)c2c(NC[C@@H](O)CNCc3ccccc3)ccc(NC[C@H](O)CCl)c21 27428627 JIFVZNLXQMLNRK-MOPGFXCFSA-N 493.991 3.036 50 1 JGGF COc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 618007914 NBIZSCRWGVJZAY-HNNXBMFYSA-N 460.065 3.260 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](O)[C@H](C[C@H](OC(C)=O)[C@@H](Br)CC=CCC)O1 2356463468 AHJKPRCXDUDCBX-UYLCUJDWSA-N 452.183 3.343 50 1 JGGF C=C[C@](C)(CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](OO)C[C@@H]21)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 2356518952 IHFLAUCWVHYTAD-NZEUKUMISA-N 454.604 3.434 50 1 JGGF CO[C@@H]1C(=Cc2ccc(OCC=C(C)CC[C@@H](O)C(C)(C)O)cc2)NC(O)=C(C)N1OO 2356805624 ADGZPYFMZMFWQW-IFMALSPDSA-N 450.532 3.294 50 1 JGGF O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 473152184 SMELQFGQBKVVQV-UHFFFAOYSA-N 480.711 3.419 50 1 JGGF CN(C)CCSSCCNC(=O)CCNC(=O)c1cc(-c2ccccc2F)ccc1O 618017792 PRWLXNOLSICDTH-UHFFFAOYSA-N 465.616 3.377 50 1 JGGF O=C(CCCl)NC[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623448 BONKLZGRYNWTEP-MGPUTAFESA-N 456.848 3.173 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 27767343 RWXDZHBVBDQBIF-LDNPTXOSSA-N 499.720 3.071 50 1 JGGF O=C(OCCCl)N1CCCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21 72175099 JQMGLDZBLHNRPQ-SFHVURJKSA-N 463.943 3.270 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccccc2Br)CC1 618008293 DOXLXFWSQJOTAB-UHFFFAOYSA-N 474.490 3.361 50 1 JGGF N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@]12C(=O)Nc1ccc(F)cc12 653708764 SVQKKFWLVKQSLW-HHHXNRCGSA-N 496.502 3.461 50 1 JGGF O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2cccc(Br)c2)cc1)c1ccccc1 1772602512 JMAJGMQEWMAIHY-UHFFFAOYSA-N 488.363 3.002 50 1 JGGF N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(CCCBr)c1ccccc12 98082237 DBXZCIYJGSEFCY-HSZRJFAPSA-N 478.302 3.297 50 1 JGGF COC(=O)c1ccc(C2=NO[C@@]3(C2)C(=O)O[C@@H]2O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]3[C@@]25OO4)cc1 473146107 CRBKCTPICYVLOK-PZOYIUHESA-N 457.479 3.109 50 1 JGGF COC1=CC(Br)=C/C(=C\NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O 13125666 AYUMHIVXTKSVEK-CSKARUKUSA-N 476.205 3.053 50 3 JGGF CC(=O)N[C@@H](CCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 17213367 DURVKXKTZAQPGP-QFIPXVFZSA-N 458.990 3.038 50 1 JGGF O=C(C[C@@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)N[C@@H](Cc1cccc(F)c1)B(O)O 195464158 WWVKVHAZWBFSTR-YADHBBJMSA-N 468.721 3.080 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc3cc(O)ccc3c2)CC1 618009140 SUFWTQSUOKENII-UHFFFAOYSA-N 461.653 3.457 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1 199894695 AQBIXPMGVCUSHT-ROUUACIJSA-N 472.845 3.143 50 1 JGGF Cc1ccc(N2C=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)NN)=N2)cc1 587766531 GGXHJGWLGYTMJY-YEJXKQKISA-N 458.335 3.006 50 1 JGGF COc1cccc([C@@]2(CBr)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)n1 962646027 VZJBDPAWPKFUPH-PIGZYNQJSA-N 461.234 3.226 50 1 JGGF C[C@H](Oc1ccc([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1)C(=O)NN 962960503 UXCCEAZUGHADDY-OYHNWAKOSA-N 463.500 3.378 50 1 JGGF NNC(=O)c1nc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(Cl)c(N)c1Cl 587657188 PNHHXCLUGGZEQX-UHFFFAOYSA-N 459.268 3.079 50 1 JGGF CCCCCCCCCCCC(=O)O[C@H]1[C@@H](F)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)CCl 207829234 XYDWZMHKDCSAIE-XAPVIXHLSA-N 475.989 3.495 50 1 JGGF COCCOP(=O)(OCCOC)[C@@H](N/C(SC)=C(/C#N)C(=O)OC)c1ccccc1F 103222786 YNGXWKQVHZHELE-PQMNFKMDSA-N 476.463 3.204 50 1 JGGF C[C@]1(C[C@@]2(O)C(=O)N(CCCl)c3ccccc32)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962673698 VELMOACXRRTWGV-QKDODKLFSA-N 493.991 3.412 50 1 JGGF O=C(NCCO)c1ccc(Cl)cc1SSc1ccc(Cl)cc1C(=O)NCCO 29469819 PLUXHYVJBOLPMG-UHFFFAOYSA-N 461.392 3.237 50 1 JGGF CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@]3(CO)[C@@H](Oc4nc(=O)ccn43)[C@H]2O[Si](C(C)C)(C(C)C)O1 299814922 YPGWLSDQTPCAJF-WCCBULMPSA-N 498.725 3.005 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1c[nH]c3ccccc13)CCCC2 98084711 FADFPSAYYUNGHN-QZTJIDSGSA-N 493.010 3.315 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 118923878 KGOCDLACWMBACL-IOWBMZSISA-N 458.551 3.397 50 1 JGGF CN(C)Cc1ccc(N[C@H]2C(=O)[C@@H](Cl)[C@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Cl)cc1 253634096 OHVDCLZKJZBBHY-COPRSSIGSA-N 477.436 3.438 50 1 JGGF COC(=O)[C@H](CSSCCN(C)C)NC(=O)c1ccccc1C(=O)N[C@@H](C)c1ccccc1 618007731 GSGDXUVTRJHWSZ-UWJYYQICSA-N 489.663 3.392 50 1 JGGF Nc1c(C(=O)N/N=C/c2ccc(S(=O)(=O)C(F)(F)F)cc2)oc2nc(C(F)(F)F)ccc12 653716073 ZZUNQJUGHSTHPC-JRXWSOMVSA-N 480.346 3.486 50 1 JGGF COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)[C@@H](F)Cl)CC2)c(F)c1 35090673 LDTYTPPYJNRGKI-QGZVFWFLSA-N 454.832 3.218 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1 618018071 SQWZIFDZQPZBJX-UHFFFAOYSA-N 493.617 3.382 50 1 JGGF O=C(CCCC[C@@H]1CCSS1)NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 40720039 RWXDZHBVBDQBIF-UVFKYCHUSA-N 499.720 3.071 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@@H](N(CCCl)CCCl)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 195371982 OSLQQDMGHVQLCH-LZTJMKBJSA-N 467.437 3.105 50 1 JGGF COC(=O)[C@H](CSSCCN(C)C)NC(=O)c1ccc(OC)c(OCc2ccccc2)c1 618008237 VURQWUNHKZYTEP-IBGZPJMESA-N 478.636 3.489 50 1 JGGF COc1cc(-c2ccc(C(=O)N/N=C3\C(=O)N(C)c4ccccc43)c(C)n2)cc(OC)c1OC 653874468 ARBAZNGYYOYPKG-QYQHSDTDSA-N 460.490 3.193 50 1 JGGF COc1cc(NS(=O)(=O)c2cccc(NC(=O)[C@@H](C)Br)c2)cc(OC)c1OC 28954634 VJHVHENXLXTQLU-LLVKDONJSA-N 473.345 3.235 50 1 JGGF NNC(=O)c1ccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587886155 JPKBDOIFVGDQQU-UHFFFAOYSA-N 472.328 3.479 50 1 JGGF CO[C@H]1C(=Cc2ccc(OCC=C(C)CC[C@@H](O)C(C)(C)O)cc2)NC(O)=C(C)N1OO 2356805625 ADGZPYFMZMFWQW-IRLDBZIGSA-N 450.532 3.294 50 1 JGGF COc1ccccc1-c1csc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c12 28355237 MDYQKBNHWOZARX-UHFFFAOYSA-N 456.524 3.344 50 1 JGGF Cc1c(NC(=O)C2=C(N)N(c3ccccc3)C(=C(C#N)C#N)S2)c(=O)n(-c2ccccc2)n1C 40380307 CBAWPVALUOMACZ-UHFFFAOYSA-N 469.530 3.063 50 1 JGGF CC(C)n1nc(C(=O)NN/C(=C/CC(=O)O)c2ccc(Br)cc2)c2ccccc2c1=O 28826006 WHTQWJOIHIGFLE-WOJGMQOQSA-N 485.338 3.490 50 1 JGGF COc1cc(C(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])s4)nc3c2)cc(OC)c1OC 66075613 UJYCNEHGEQSRRL-UHFFFAOYSA-N 497.489 3.300 50 1 JGGF CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl 118930290 XDJSPULNACHEOW-XXJXIVCNSA-N 492.996 3.307 50 1 JGGF COc1ccc2[nH]c(C)c(CC(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)c2c1 618008254 DDDQHZGXAGKHKO-UHFFFAOYSA-N 492.711 3.325 50 1 JGGF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)NN)cc2[nH]1 587140690 IVUSAAFYXXXILF-QGZVFWFLSA-N 453.927 3.025 50 1 JGGF C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-n2cccn2)cc1 618016755 AYZCOIWJZRVNKN-NQIIRXRSSA-N 475.684 3.059 50 1 JGGF COc1cccc2cc3c(nc12)[C@@]1(C=C(CO)OC2=C1OC(N)=C(C#N)[C@H]2c1cccs1)NCC3 963055705 JUOYMBOVPILLRP-RXFWQSSRSA-N 486.553 3.272 50 1 JGGF Cc1cc(N)c2c(c1)C(=O)C[C@@](CI)(CN1C(=O)c3ccccc3C1=O)O2 587387534 UHLGOUISRZKTPH-HXUWFJFHSA-N 476.270 3.012 50 1 JGGF CCCCOc1cc(B(O)O)cc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1 962647732 WIULUOFHDAOACT-LEAFIULHSA-N 456.395 3.382 50 1 JGGF Cc1[nH]nc2c1[C@@](c1cc(C3CN(S(C)(=O)=O)C3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 1772594345 WSJKLVQFZUXXHH-OAQYLSRUSA-N 495.527 3.124 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3cc2O)C1 618007695 FFQQUVKUJGNLPN-IBGZPJMESA-N 461.653 3.457 50 1 JGGF COc1cccc2cc(C(=O)N3CCC[C@@H](C(=O)NCCSSCCN(C)C)C3)oc12 618008389 ZQFCTFLEBTULBE-QGZVFWFLSA-N 465.641 3.353 50 1 JGGF CC(C)(N1C(=O)c2ccccc2C1=O)[C@@]1(CCl)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963240120 XYPWZHMOTSFXCM-CPJSRVTESA-N 463.921 3.343 50 1 JGGF CC1(C)[C@@H](Cl)CC[C@](C)(O)[C@H]1C[C@@]12OC(C)(C)[C@H](O)C=C1C(=O)c1c(O)cc(O)cc1C2=O 2356536319 JFLNWCYVXTXVNU-HSRATRFUSA-N 478.969 3.496 50 1 JGGF COc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)NNC(=O)Cc3ccccc3)n2)cc1 1857762000 QEBVXXDBADBRIL-UHFFFAOYSA-N 496.614 3.251 50 1 JGGF C[C@@]12C[C@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Cl)[C@H]2C4 195415122 LXUOSZDIZYNUEN-OAEMPBCWSA-N 475.925 3.451 50 1 JGGF NNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)s1 587895505 FRUIHGISLVQTRW-UHFFFAOYSA-N 461.168 3.131 50 1 JGGF Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)Oc4ccccc4[C@@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 3641405 ZCEIGMROYJJQEA-RSASPFQPSA-N 475.221 3.377 50 1 JGGF C[C@@H]1CC[C@H]2[C@](C)(COC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 1772592813 UIIIUJNHCWXIMH-AACMIRIASA-N 477.476 3.087 50 1 JGGF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(N)(=O)=O)cc2)N1 587841565 RERJRXRRIMLJRB-QGHHPUGFSA-N 492.208 3.408 50 1 JGGF Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)Oc4ccccc4[C@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 3641409 ZCEIGMROYJJQEA-CLZNSTSDSA-N 475.221 3.377 50 1 JGGF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(Cc3cn(-c4ccc(C#N)cc4)nn3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1772600222 RTNBEGPEBCTANK-JLQWYGCGSA-N 463.538 3.333 50 1 JGGF C=CCn1c(=O)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 103163907 YQYRGKYECVODTI-OAQYLSRUSA-N 465.465 3.337 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccncc2)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504064870 IQAVHFGHPQBDFZ-OXBHTIGNSA-N 474.554 3.229 50 1 JGGF biogenic CCOP(=O)(OCC)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C 170069645 AKLZVNSHWYYYBS-ZOBUZTSGSA-N 478.555 3.412 50 1 JGGF CC1=C(C(=O)N2[C@@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)[C@H](c2ccccc2)C(C#N)=C(N)O1 1857607486 WGDAUGPOVXWOBK-HKTKNQGOSA-N 453.564 3.135 50 1 JGGF O=C(NNCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518624 OKJRPOQBWQMTFK-RUZDIDTESA-N 455.562 3.442 50 1 JGGF CC1=C(C(=O)N2[C@@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)[C@@H](c2ccccc2)C(C#N)=C(N)O1 169542254 WGDAUGPOVXWOBK-RUSORYGASA-N 453.564 3.135 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](OC(C)=O)[C@H](C[C@H](O)[C@@H](Br)CC=CCC)O1 2356532374 KVMOABHQTRFULC-UYLCUJDWSA-N 452.183 3.343 50 1 JGGF COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(N=C=S)cc4)CC3)nc(N)c2cc1OC 25963700 ZHMJIRWYALNKFS-VMPITWQZSA-N 476.562 3.326 50 1 JGGF CC(=O)c1s/c(=N\NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n(C)c1C 1857752978 ZAXJFDBFWPYLCD-LCUIJRPUSA-N 463.515 3.382 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@@H](Cl)[C@H]1c1cccc([N+](=O)[O-])c1 199894784 YYYNCPFXRNSJGV-ZWKOTPCHSA-N 472.845 3.143 50 1 JGGF CC(C)Cn1c(N)c([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O 587686415 UZTLWXADSNWSSP-DGIBIBHMSA-N 473.774 3.105 50 1 JGGF N#CC1=C(SCc2cccc(N3CCOCC3)c2)S[C@H](c2cc(O)ccc2O)NC1=O 84620169 BBBSFJMLOSWVDM-OAQYLSRUSA-N 455.561 3.465 50 1 JGGF COC(=O)c1ccccc1S(=O)(=O)OCC[C@@H]1CCC[C@@H]2CC[C@@]3(C)OO[C@@]12[C@@H](OC)O3 43860832 WBJSRNUNMJOVLA-KZYCEEORSA-N 470.540 3.185 50 1 JGGF CC(=O)OC[C@H](Br)[C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@@H]1[C@@]3(CO)C[C@H]3[C@H](OC(C)=O)C[C@@]21C 238739860 UQVYEAXUIYZUCO-RCOZCXGLSA-N 499.442 3.377 50 1 JGGF CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2cn(-c3ccccc3)nn2)c2ccccc21 169310521 KKJKAIHJBYOJDV-MUUNZHRXSA-N 492.539 3.419 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccco2)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504184958 MYCWFHZIAKFKJN-WVNIHAATSA-N 463.527 3.427 50 1 JGGF biogenic CCCCOc1cc(B(O)O)cc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c1 962647734 WIULUOFHDAOACT-NAKRPHOHSA-N 456.395 3.382 50 1 JGGF CC1=C[C@H]2[C@@H]3C[C@H](C)[C@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12 169332218 KGOCDLACWMBACL-IDATZVRASA-N 458.551 3.397 50 1 JGGF Cc1ccc(N2C=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)NN)=N2)cc1 587771422 SKFYSHMFSFBDNQ-LRTDBIEQSA-N 458.335 3.006 50 1 JGGF CN(C)CCSSCCNC(=O)[C@@H]1[C@@H]2C[C@H]1CN2C(=O)c1cc(Cl)c(O)c(Cl)c1 618017081 BFQJVFGWNNPGFK-RCBQFDQVSA-N 478.467 3.219 50 1 JGGF O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)NNC(=S)NCc1ccco1 28229468 JODVRSCFXKQDAA-UHFFFAOYSA-N 481.409 3.099 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1 618007533 AWQILUGRYOSVIM-HNNXBMFYSA-N 452.621 3.218 50 1 JGGF COc1cccc2c1nc([C@H](CCCNC(=N)CCl)NC(=O)c1cccc3c1C(=O)N(C)C3)n2C 1857756058 ACKNXAZEHMCYLS-KRWDZBQOSA-N 496.999 3.224 50 1 JGGF CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1Cl)CCCC2 98084442 YVDKKLMJLJOGBL-JKSUJKDBSA-N 488.418 3.488 50 1 JGGF C[C@]1(C[C@@]2(O)C(=O)N(CCCl)c3ccccc32)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962647119 XYGRCFOWMJITIH-ARBPTSGCSA-N 498.885 3.263 50 1 JGGF C[C@](O)(CS(=O)(=O)c1cccc(N=C=S)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 2009282 IBCBJYRJRUHZLL-SFHVURJKSA-N 469.466 3.475 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2ccco2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504184921 MYCWFHZIAKFKJN-DYLLQWIPSA-N 463.527 3.427 50 1 JGGF biogenic CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C(C)(C)NC(=O)CCl)[nH]c4c3)cc2)CC1 587009494 IJQVSKYHMIMJEY-UHFFFAOYSA-N 497.043 3.195 50 1 JGGF O=c1cc(CCl)oc(CN2CCN(c3ccc(I)cc3)CC2)c1O 96922708 DSBSXWLYJZSZFB-UHFFFAOYSA-N 460.699 3.011 50 1 JGGF CCOC(=O)[C@H](Cl)[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321726 DXZMRRJFPQHMQJ-LZNRXBQRSA-N 450.846 3.363 50 1 JGGF CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(S(N)(=O)=O)cc1)CC2=O 587490017 WGGCSGUFCFNRNY-IBGZPJMESA-N 454.342 3.248 50 1 JGGF Cc1nn(Cc2cccc(C(=O)NN)c2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881145 GUYIAGPECIXOHB-UHFFFAOYSA-N 484.387 3.169 50 1 JGGF COC(=O)[C@H](Cl)[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795862 KWVNFMYPMZDCEA-DHLKQENFSA-N 484.936 3.448 50 1 JGGF C#C[C@H](Br)[C@H]1C[C@@H](OC(C)=O)[C@@H](C[C@H](O)[C@H](Br)C/C=C/CC)O1 140468757 KVMOABHQTRFULC-BKMISIJJSA-N 452.183 3.343 50 1 JGGF COc1cccc([C@]2(CBr)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)n1 962646023 VZJBDPAWPKFUPH-DIFFPNOSSA-N 461.234 3.226 50 1 JGGF COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC[C@@H]1CCSS1 28569858 SMJPKKTWKMONJW-MSOLQXFVSA-N 483.608 3.452 50 1 JGGF CC1(C)C[C@@](O)([C@H](O)[C@H]2[C@H]3[C@](C)(C[C@H]2O)[C@@H](Br)CC[C@@]3(C)O)CC[C@@H]1Br 147042614 STJZQAQRAKNLCF-GAIGDGQHSA-N 498.296 3.364 50 1 JGGF CC1(C)N=C(N)N=C(N)N1c1ccc([C@@H](CCCc2ccccc2)CNC(=O)CBr)cc1 13446215 ZGGZXVBPVDAHJA-IBGZPJMESA-N 499.457 3.490 50 1 JGGF O=C(C[C@@H](NC(=O)c1cccnc1)c1cccc(Cl)c1)N[C@@H](CC1CCCCC1)B(O)O 195470942 WAQQPCVJRRJCTA-RTWAWAEBSA-N 457.767 3.063 50 1 JGGF Cc1c(Cl)cccc1S(=O)(=O)NCc1cn(CCCSSCCN(C)C)nn1 618009546 FDPNRQYFEGLEEP-UHFFFAOYSA-N 464.082 3.052 50 1 JGGF CC(=O)N[C@H](CCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 5811495 DURVKXKTZAQPGP-JOCHJYFZSA-N 458.990 3.038 50 1 JGGF CO[P@](=O)(F)CCCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1 49757515 NLDSCPRIANOXLQ-PMERELPUSA-N 469.479 3.175 50 1 JGGF CCOC(=O)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(=O)OCC 29469314 NJKSDRWYJVZSBD-UHFFFAOYSA-N 476.576 3.072 50 1 JGGF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(C)=O)CC[C@@H]1OO 2356798705 SUFJATWTWJPTJA-FLCXJGEOSA-N 454.560 3.265 50 1 JGGF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C[C@H](SSc2ccc([N+](=O)[O-])cn2)[C@H]3[C@H]1C5 58562555 JMOFKGDTCJVAHC-QDAISRGRSA-N 473.576 3.144 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1 618009213 SXSJTMKQMPJBQE-INIZCTEOSA-N 479.590 3.497 50 1 JGGF CC1=C(C(=O)NNC(=O)c2ccncc2)[C@@H](c2ccccn2)N2C(=N1)Sc1cc(F)ccc12 1857606712 SVFBLBBAZNLEMN-HXUWFJFHSA-N 460.494 3.374 50 1 JGGF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O 2356480356 YLRYEAULWVNKHX-ZVBXDABRSA-N 450.915 3.032 50 1 JGGF COC(=O)c1c2cc[n+](CCOCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12 169350004 IYOPFEQFCQVXML-UHFFFAOYSA-O 464.502 3.196 50 1 JGGF O=C(C[C@@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)N[C@@H](Cc1ccc(F)cc1)B(O)O 195462278 IJKQCLALLJGIKO-YADHBBJMSA-N 468.721 3.080 50 1 JGGF CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(O)c1 473136906 UZBJEJDHXJZARA-OEAKJJBVSA-N 471.539 3.100 50 1 JGGF C[C@@H]1N[C@H](C(=O)NNC(=O)CNc2ccnc3cc(Cl)ccc23)Cc2c1[nH]c1ccccc21 1911574840 OJTQFAATEMKVOT-ZSEKCTLFSA-N 462.941 3.204 50 1 JGGF Cc1ccc(N2C=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)NN)=N2)cc1 587766528 GGXHJGWLGYTMJY-LRTDBIEQSA-N 458.335 3.006 50 1 JGGF Cc1cn([C@H]2C[C@H](CC3=CC(=O)C(=O)C=C3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O 1772583331 GQOHBKJRQFTRDU-PWIZWCRZSA-N 460.603 3.207 50 1 JGGF C[C@]12C(=CC(=O)C[C@@H]1SCCS(=O)(=O)O)C(C#N)=C(N)N2c1ccc(Cl)c(Cl)c1 1634755 DFVYPMIPHVRBMC-WMZOPIPTSA-N 474.391 3.155 50 1 JGGF COc1cc2c(cc1OC)[C@](c1cnn(C)c1C)([C@@H](Cl)C(=O)c1cnn(C)c1C)N(C)[C@H](C)C2 962623466 KJXVVCYVJZCTAC-CPXZRQHMSA-N 486.016 3.398 50 1 JGGF O=C(Cn1cnc2sc3c(c2c1=O)CCCCC3)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 73158626 HZOAQCJUDCCWOD-NUGSKGIGSA-N 459.915 3.439 50 1 JGGF O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccccn1)c1ccc(F)cc1 202739152 COYRWOMUZXYJQF-UHFFFAOYSA-N 473.338 3.435 50 1 JGGF COC(=O)C(C(=O)OC)C1=C(C(F)(F)F)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 103184976 CATDKSBFXWNWHX-ROUQVEDWSA-N 450.406 3.011 50 1 JGGF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CNC(=O)CCl)c(C)c2c1 587618374 PBSVDBXVKPJLDY-UHFFFAOYSA-N 466.903 3.049 50 1 JGGF COc1ccc2c(c1OC)[C@](CCl)(c1ccc(CCNS(C)(=O)=O)s1)N(C)[C@@H](C)C2 962639183 VGEBALGHKJBNMR-QKKBWIMNSA-N 473.060 3.216 50 1 JGGF COc1cccc([C@H]2[C@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1O 653707848 XJTWKZPCAUWFMC-ROUUACIJSA-N 463.899 3.193 50 1 JGGF O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O 1857582981 BEQHYAAIFYRXLC-MXKWNSRKSA-N 452.386 3.382 50 1 JGGF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccccc4O)cccc2-3)cc1 14945679 KAFOMMCZXZCPNQ-UHFFFAOYSA-N 469.457 3.469 50 1 JGGF Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1 103241811 LWVHGFGBVPTGAA-ZBJSNUHESA-N 457.972 3.107 50 1 JGGF C[C@@H](C(=O)NNC(=O)NNC(=O)NOCc1ccccc1)c1cccc(Oc2ccccc2)c1 84616922 ABPDLNZEMNYZTG-QGZVFWFLSA-N 463.494 3.259 50 1 JGGF COc1c(C)cc(C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc2ccccn2)cc1C 618007775 HZUZEGCAXAYKRC-FQEVSTJZSA-N 476.668 3.065 50 1 JGGF CC(=O)O[C@@H]1C[C@H](Br)C(C)(C)O[C@]1(C)[C@]1(O)C[C@@H](Br)C(C)(C)C[C@@H]1O 2356800822 QHUOFQNCVSNSHQ-SZNCOTQGSA-N 486.241 3.315 50 1 JGGF COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc3c(c2)OCCO3)cc(Br)c1OC 84671874 MLMCAWNCZBTXAR-QPHXDFOYSA-N 465.300 3.075 50 1 JGGF Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccccc1 653884772 RPQKNXWOBGXVGP-BHGWPJFGSA-N 457.462 3.480 50 1 JGGF COC(=O)[C@@H](Cl)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795863 KWVNFMYPMZDCEA-RCZVLFRGSA-N 484.936 3.448 50 1 JGGF CCCc1c2nc(C(=O)O)cc(/C=N/NC(=O)c3ccccc3)c2cc2c(=O)cc(C(=O)O)oc12 29235419 DSEAWNSDKVIXQY-RPPGKUMJSA-N 473.441 3.454 50 1 JGGF Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3ccccc3C(F)(F)F)c(=O)c12 49803508 UEMDIGNVPIYUPF-PPDIBHTLSA-N 469.423 3.453 50 1 JGGF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=NNC(N)=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 2356694040 UILOSARPFFZCST-NWMXOWOLSA-N 486.701 3.342 50 1 JGGF N#C/C(=C\c1cccc(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1 13676758 CASFGEGJIZKLQC-JFMUQQRKSA-N 458.518 3.405 50 1 JGGF NCCc1cc(Br)c(OCCCN/C=C2\C(=O)C[C@H](Cl)C2=O)c(Br)c1 14884327 LAJMPENPXJYOTD-MARXPDLDSA-N 494.611 3.105 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100998191 OSLQQDMGHVQLCH-GJBRYTMVSA-N 467.437 3.105 50 1 JGGF N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@@H]2CCC[C@@H]12 169701129 IZTDAXBHVRTVKF-MEDUHNTESA-N 488.418 3.395 50 1 JGGF C[C@@H]1CN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCl)CCN1C(=O)Nc1ccccc1 45358654 HKNGLYDUXCCDEE-VGOFRKELSA-N 481.984 3.199 50 1 JGGF O=C/C(Br)=C\Nc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587889686 SZAUYEFNRBCNJF-MDWZMJQESA-N 468.138 3.341 50 1 JGGF Cc1cc(OCC(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)ccc1Cl 618018323 XBHRYJMMCVDGLV-UHFFFAOYSA-N 474.092 3.325 50 1 JGGF COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)N/N=C\c3cccc(C)c3)cn(C3CC3)c12 1911579070 HAUDNPDWZLYMMY-FDVSRXAVSA-N 491.567 3.308 50 1 JGGF COc1ccc(C(=O)c2cc(C)ccc2OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)cc1 103253556 MTOMNWRMGSWWQK-UHFFFAOYSA-N 486.480 3.181 50 1 JGGF Cc1c(O)ccc2c1[C@]1(CC[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1Br)N[C@H](C(=O)O)C2 963510129 OOKPJLUZOYRAKM-OAJLEGQYSA-N 469.376 3.336 50 1 JGGF COc1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)c1 1857544174 WFTYJUHOBLSXLP-NCELDCMTSA-N 481.530 3.291 50 1 JGGF C[C@@H]1CC[C@@H]2[C@@H](C)[C@](C(=O)OCCC(=O)O)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 169367224 OWNOJBKJHDQJMO-INNOYCODSA-N 452.422 3.187 50 1 JGGF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O[Si](C)(C)C)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1 195268607 WWKAATFHZQAUOF-LOULASPTSA-N 482.690 3.379 50 1 JGGF CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@]3(CO)[C@@H](Oc4nc(=O)ccn43)[C@@H]2O[Si](C(C)C)(C(C)C)O1 195477680 YPGWLSDQTPCAJF-PBVWOCPUSA-N 498.725 3.005 50 1 JGGF COc1cc(NC(=O)c2cc(NC(=O)[C@@H](C)Br)ccc2O)cc(OC)c1OC 28954518 AEOJYDKQEJHMDQ-SNVBAGLBSA-N 453.289 3.392 50 1 JGGF CCCCOc1cc(B(O)O)cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962951021 GAVOBPUTLMOUKM-JOCHJYFZSA-N 463.305 3.305 50 1 JGGF C=C1CC[C@H]2[C@@](C)(COC(C)=O)[C@@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H]1C[C@H](O)[C@H]1CC(=O)NC1=O 2356644376 DIGMSECLTNESIH-SFTWWHKSSA-N 460.398 3.177 50 1 JGGF CC(=N)Nc1cccc(C(=O)NNC(=O)C[C@@H](CC(=O)O)c2ccc(Br)cc2)c1 13862973 XDIIMDGWKHNAIQ-HNNXBMFYSA-N 461.316 3.268 50 1 JGGF CCn1c([C@H](CCCNC(=N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21 1857638829 DAKMRVMSQAZWSU-KRWDZBQOSA-N 496.999 3.365 50 1 JGGF COc1ccc(NC(=S)NNC(=O)c2cn(C3CC3)c3c(OC)c(F)c(F)cc3c2=O)cc1 64559460 LMXYOXJNPDTEMY-UHFFFAOYSA-N 474.489 3.263 50 1 JGGF O=C(CCCl)NC[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623430 BONKLZGRYNWTEP-FOIQADDNSA-N 456.848 3.173 50 1 JGGF COc1cc2c(cc1OC)[C@H](c1ccc(B(O)O)c(C)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673519 HOYBNWPXVQAVDR-DEOSSOPVSA-N 499.294 3.499 50 1 JGGF Cc1cccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1 17594895 UNCGHKOJAIRPRK-QXQHSFHQSA-N 484.188 3.100 50 1 JGGF COc1cc(N2CCN(C)CC2)ccc1/N=C1/N=C[C@@H](Cl)C(Nc2cccc3c2C(=O)N(C)C3)=N1 64746620 YKRBTLCKGPASPO-GOSISDBHSA-N 493.999 3.223 50 1 JGGF in-vitro CC(C)C[C@H](NC(=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 504433803 MTOTXNDDEBPXOP-SOYZRRQQSA-N 497.585 3.133 50 1 JGGF biogenic Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1OCC(=O)NN 587877352 GKYXTMDFKISIRW-UHFFFAOYSA-N 499.192 3.143 50 1 JGGF CC1=NN(c2ccc(S(=O)(=O)O)cc2)[C@@]2(C1)[C@H](Cl)C(=O)N2c1nc2ccccc2s1 6009754 VNLNLDSLLKBJAI-APWZRJJASA-N 462.940 3.480 50 1 JGGF CN(CCN)[C@H](CSSC[C@@H](c1ccccc1O)N(C)CCN)c1ccccc1O 19367046 CFDRXOJXQAYOGK-BGYRXZFFSA-N 450.674 3.043 50 1 JGGF COc1cccc([C@@H]2[C@H](Cl)C(=O)N2C(=O)NCCCn2ncc3ccc([N+](=O)[O-])cc32)c1 199895158 XIAZYJPCOHTUCQ-RBUKOAKNSA-N 457.874 3.244 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 13312746 VDIFGESBHJLSFS-VMQPTQRASA-N 492.480 3.057 50 1 JGGF endogenous,in-man Cc1sc2c(c1C)CCN[C@]2(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1 963010272 MVBMOZMWHZPDKM-HXUWFJFHSA-N 485.469 3.170 50 1 JGGF Cc1c(C(=O)N/N=C/c2c(Cl)n[nH]c2-c2ccccc2)nnn1-c1ccc([N+](=O)[O-])cc1 1857654783 LZFUFBIPXXASRK-SSDVNMTOSA-N 450.846 3.291 50 1 JGGF COc1ccccc1[C@H]1[C@@H](Cl)C(=O)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 199895346 JSDOBOGJXLLIKU-MOPGFXCFSA-N 457.874 3.244 50 1 JGGF COC(=O)c1ccccc1S(=O)(=O)OCC[C@@H]1CCC[C@@H]2CC[C@]3(C)OO[C@@]12[C@@H](OC)O3 100836119 WBJSRNUNMJOVLA-SARIIGPNSA-N 470.540 3.185 50 1 JGGF COc1c(C)cc(C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc2ccncc2)cc1C 618007688 FBXUVUTWMDEBSR-FQEVSTJZSA-N 476.668 3.065 50 1 JGGF CS(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587606392 HOQCMKAHOBOHLA-GHTZIAJQSA-N 490.331 3.443 50 1 JGGF COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)NOCc2ccccc2)c2ncccc2c1 1857632723 FWNZHWWQNHTBND-KRWDZBQOSA-N 466.542 3.469 50 1 JGGF N#CC1=C(NCC(=O)N2CCCCC2)N(c2ccccc2)C(=O)N2CCCC[C@H](N3CCCC3)[C@@H]12 53276589 QDJSIWUAKQZUKW-UKILVPOCSA-N 476.625 3.283 50 1 JGGF Cc1ccccc1C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1cccc(Cl)c1)B(O)O 195462229 ISHXRXNCFXSBOC-PKTZIBPZSA-N 464.758 3.249 50 1 JGGF COc1cccc([C@@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)C[C@@H]2CCCc3ccccc32)c1 195469236 OPWVOKSRRJPOSK-AMDXRBSFSA-N 480.414 3.296 50 1 JGGF COCCOP(=O)(OCCOC)[C@H](N/C(SC)=C(/C#N)C(=O)OC)c1ccccc1 103217131 UFCPQFLSKIKDFA-HVESIFNPSA-N 458.473 3.065 50 1 JGGF N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@H]2CCC[C@@H]12 169701130 IZTDAXBHVRTVKF-ZBEGNZNMSA-N 488.418 3.395 50 1 JGGF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCl)c1ccc2c(c1)CCN2C=O 963142931 LRQIBDXOWGKQEB-HTAPYJJXSA-N 477.970 3.391 50 1 JGGF COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@H]2[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]2[C@H]4[C@H]1Br 587416844 FJMXZBFQLWNDKM-JYKYMULVSA-N 494.179 3.419 50 1 JGGF NNC(=O)COc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887855 BQZIMQSWZRLOOF-UHFFFAOYSA-N 456.329 3.226 50 1 JGGF Cc1ccc2oc(C(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)cc(=O)c2c1 618007776 ICJBOAYBAFTLTK-KRWDZBQOSA-N 477.652 3.013 50 1 JGGF CC(=O)NCCc1ccc([C@@]2(CCl)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962640859 RIPNMFXZBXEVFX-TZIWHRDSSA-N 470.875 3.345 50 1 JGGF O=C(Oc1c(C(=O)Nc2ncc([N+](=O)[O-])s2)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 95564324 RPLCEKFHUYWHST-UHFFFAOYSA-N 459.352 3.339 50 1 JGGF COc1ccc2c(c1)CCN1O[C@@]3(C[C@@H]21)C(=O)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@@]14OO2 473149712 KHBHGIPIYJHIPS-MMECXODBSA-N 457.523 3.441 50 1 JGGF N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 653689384 COVMUJMQUZUNFY-MHZLTWQESA-N 478.512 3.322 50 1 JGGF CC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C#N)CCCc1ccccc1 96928211 VZQMZNGZBWLRFL-QHCPKHFHSA-N 450.539 3.001 50 1 JGGF Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100570616 OSLQQDMGHVQLCH-OEGGEXCMSA-N 467.437 3.105 50 1 JGGF COC(=O)c1ccc([C@@]2(C(Br)Br)c3nn(C)cc3CCN2C)s1 963956355 XDHRHJWSQGVZSC-HNNXBMFYSA-N 463.195 3.116 50 1 JGGF Cc1cc(SCC(=O)NNC(=O)Cc2ccccc2)nc(SCC(=O)c2ccc(C#N)cc2)n1 1857639679 JLKIRLIRHQBDCZ-UHFFFAOYSA-N 491.598 3.114 50 1 JGGF CO[C@@]12CCN(Cc3ccccc3)C[C@H]1[C@H](c1ccc(N3CCOCC3)cc1)C(C#N)=C(N)O2 299830391 IKLNXIRWWCVOCJ-ZWEKWIFMSA-N 460.578 3.196 50 1 JGGF CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2N)c2ccc(C)cc2)cc1 13677325 SBZYDBPLQSOQPJ-WGOQTCKBSA-N 466.563 3.322 50 1 JGGF N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 29322012 SAIGVFQIHXWUBA-UHFFFAOYSA-N 481.578 3.236 50 1 JGGF CS(=O)(=O)c1ccc([C@]2(CSC#N)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962978022 QDYRTKHYJZGVSW-KXBFYZLASA-N 472.922 3.078 50 1 JGGF CC1(C)O[C@H]2[C@H](O1)[C@H](COP(=O)(c1ccccc1)c1ccccc1)O[C@@]21COC(C)(C)O1 2356447839 GOWWJVJDPWAOEL-SEDAZVQISA-N 460.463 3.330 50 1 JGGF C=C1CC[C@H]2[C@@](C)(COC(C)=O)[C@@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1CC(=O)NC1=O 2356644377 DIGMSECLTNESIH-SMPUTGRISA-N 460.398 3.177 50 1 JGGF COc1cc(NS(=O)(=O)c2cccc(NC(=O)[C@H](C)Br)c2)cc(OC)c1OC 28954637 VJHVHENXLXTQLU-NSHDSACASA-N 473.345 3.235 50 1 JGGF COc1cc2c3c(c1)OC(c1ccc4c(c1)C(=O)OC4=O)(c1ccc4c(c1)C(=O)OC4=O)[C@@H](C2)C3=O 587456380 UPLASJCLZPXAJD-IBGZPJMESA-N 482.400 3.008 50 1 JGGF COc1cccc([C@@H]2[C@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1O 653707849 XJTWKZPCAUWFMC-ZWKOTPCHSA-N 463.899 3.193 50 1 JGGF NCCc1cc(Br)c(OCCCNC=C2C(=O)C[C@@H](Cl)C2=O)c(Br)c1 2356504297 LAJMPENPXJYOTD-CQSZACIVSA-N 494.611 3.105 50 1 JGGF O=C(O)CCC[C@H](NC(=O)Oc1cc(F)c(N(CCCl)CCCl)c(F)c1)C(=O)O 26580061 LCEJBAFJVQWQTF-ZDUSSCGKSA-N 457.257 3.045 50 1 JGGF NNC(=O)c1scc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587895404 DISFPEDEKUGVQW-UHFFFAOYSA-N 461.168 3.131 50 1 JGGF CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)N(Cc2cn(-c3ccccc3)nn2)c2ccccc21 169310519 KKJKAIHJBYOJDV-NDEPHWFRSA-N 492.539 3.419 50 1 JGGF COc1ccc2nc(N3CCOCC3)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)c3ccccc3C4=O)cc2c1 102082632 KVFUTDCRETZWKZ-JOCHJYFZSA-N 494.507 3.221 50 1 JGGF Cc1ccc(-n2cc(CN3C(=O)[C@@]4(C(C#N)=C(N)OC5=C4C(=O)CCC5)c4ccccc43)nn2)cc1 169310539 JZJNBBIPMXHZFB-HHHXNRCGSA-N 478.512 3.092 50 1 JGGF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4[C@H](Cl)[C@H](O[C@]4(C)C2)[C@@H]13 169342646 LXUOSZDIZYNUEN-WLDQSKPCSA-N 475.925 3.451 50 1 JGGF NNC(=O)COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587885931 GVUMUSLQBOXUAY-UHFFFAOYSA-N 456.329 3.226 50 1 JGGF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCCCOC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 84668406 RYMDKWYXKPPFII-SDXPXOBOSA-N 456.532 3.399 50 1 JGGF COc1ccccc1[C@@H]1[C@@H](Cl)C(=O)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 199895323 JSDOBOGJXLLIKU-RTBURBONSA-N 457.874 3.244 50 1 JGGF O=C(CCl)NCC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879417 CZLQYRWNSPZXOQ-UHFFFAOYSA-N 451.737 3.242 50 1 JGGF O=C(COc1ccc(Cl)cc1Cl)N/N=C1/SCC(=O)N1c1ccc([N+](=O)[O-])cc1 1772598529 MDODHQIYSITNEN-HEHNFIMWSA-N 455.279 3.448 50 1 JGGF COCCCOc1cccc2c1C(=O)c1c(OCCCOC)cc(NC(=O)CCl)cc1C2=O 1857542157 JLBJGHJZRAWAQF-UHFFFAOYSA-N 475.925 3.470 50 1 JGGF COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)[C@H](F)Cl)CC2)c(F)c1 35090675 LDTYTPPYJNRGKI-KRWDZBQOSA-N 454.832 3.218 50 1 JGGF CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Cl)[C@@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@H]2Cl)cc1 42784538 OHVDCLZKJZBBHY-CIAFKFPVSA-N 477.436 3.438 50 1 JGGF CCOc1cc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)ccc1OC 49124672 RDWXMZOLMSSTSN-HSZRJFAPSA-N 494.573 3.046 50 1 JGGF COc1cccc([C@H]2[C@@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1O 653707846 XJTWKZPCAUWFMC-MSOLQXFVSA-N 463.899 3.193 50 1 JGGF Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC3=CC(=O)CC(C)(C)C3)cc2)cc1 9373366 JYZHRAZMCHFKIE-UHFFFAOYSA-N 455.580 3.323 50 1 JGGF N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@H]2CCC[C@H]12 169701132 IZTDAXBHVRTVKF-BZNIZROVSA-N 488.418 3.395 50 1 JGGF Cn1cc([C@]2(CBr)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963177043 NDYJFGKPBDDIMQ-HIFRSBDPSA-N 452.658 3.330 50 1 JGGF COC(=O)[C@H](Cl)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795865 KWVNFMYPMZDCEA-WIOPSUGQSA-N 484.936 3.448 50 1 JGGF N#CC1=C(NCC(=O)N2CCCCC2)N(c2ccccc2)C(=O)N2CCCC[C@@H](N3CCCC3)[C@@H]12 53276587 QDJSIWUAKQZUKW-ILBGXUMGSA-N 476.625 3.283 50 1 JGGF COc1cc2c(cc1OC)[C@H]1C[C@]3(ON1CC2)C(=O)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@@]14OO2 473146873 DPSAKXWCURTXOF-NZWIWKFRSA-N 487.549 3.450 50 1 JGGF CC(=N)Nc1cccc(C(=O)NNC(=O)C[C@H](CC(=O)O)c2ccc(Br)cc2)c1 13862974 XDIIMDGWKHNAIQ-OAHLLOKOSA-N 461.316 3.268 50 1 JGGF NC(=O)c1cc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O 587537807 KMHYCQFIYYLHNA-PGRDOPGGSA-N 470.275 3.449 50 1 JGGF Cc1cccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)c1 17594893 UNCGHKOJAIRPRK-FGOXOWFVSA-N 484.188 3.100 50 1 JGGF CCn1cc(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c(=O)c2ccc(C)nc21 64286937 RKQDILUBJSIKSL-FAJYDZGRSA-N 465.513 3.406 50 1 JGGF O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccs1)N/N=C1\C(=O)Nc2ccccc21 13677346 QCIUZJCYSFMRCR-UHFFFAOYSA-N 474.951 3.069 50 1 JGGF O=C1S/C(=C\c2cccc(OCc3ccc(B(O)O)cc3)c2)C(=O)N1Cc1ccc(F)cc1 170132999 GLOVNYRWXRUJLX-XKZIYDEJSA-N 463.295 3.321 50 1 JGGF COc1cc2c3c(c1)O[C@@]1([C@@H](Br)[C@H]4CC[C@]1(CS(=O)(=O)O)C4(C)C)[C@@H](C2)C3=O 587447738 FDUTUZSOTMYFQE-PRHBQEMCSA-N 471.369 3.269 50 1 JGGF CCCOc1c(B(O)O)cc(C)cc1[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962956939 MJYYBLPZCPGDIK-NRFANRHFSA-N 463.305 3.223 50 1 JGGF Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3cccc(Br)c3)c(=O)c12 49807651 MRIFTMWNEFXOPD-MSXFZWOLSA-N 480.322 3.197 50 1 JGGF Cn1cc([C@@]2(CBr)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963177042 NDYJFGKPBDDIMQ-DZGCQCFKSA-N 452.658 3.330 50 1 JGGF O=C(O)C[C@H](NC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(OC(F)(F)F)cc1 29567317 AZKACDCTOIWOHD-INIZCTEOSA-N 483.447 3.109 50 1 JGGF Cc1cc2c(cc1S(=O)(=O)Oc1cccc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)c1)OCO2 40861385 PDSRKYHHCRCAKF-FMCGGJTJSA-N 483.458 3.164 50 1 JGGF CC(=O)Nc1ccc(N(CCI)CCI)cc1 95862120 HNIFPOLBBBMRDY-UHFFFAOYSA-N 458.081 3.321 50 1 JGGF CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccc(F)cc1 103280535 UJNCHAKPWKXYMW-NRFANRHFSA-N 466.538 3.414 50 1 JGGF COc1ccc(-c2nnc(-c3ccc4nc(CCNC(=O)CBr)[nH]c4c3)o2)cc1 586971482 SRHNIJOJHCJJBO-UHFFFAOYSA-N 456.300 3.342 50 1 JGGF C[C@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@H](O1)[C@@H](Cl)[C@H]2C4 195415130 LXUOSZDIZYNUEN-YBLIMLFHSA-N 475.925 3.451 50 1 JGGF C[C@@]1(OO)C=C[C@](O)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1 473111212 AAVKTROOPPHNOP-FGZHOGPDSA-N 463.475 3.338 50 1 JGGF CC(C)(Cc1ccc(NC(=O)CBr)cc1)NC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12 96902231 ZJQPQOQSOANKBA-LJQANCHMSA-N 488.382 3.211 50 1 JGGF CC(C)[C@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@@H](O)c1ccccc1 2356448595 IWELVMWDLZUKNP-VPFJEKMNSA-N 495.012 3.393 50 1 JGGF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C[C@H](SSc2ccc([N+](=O)[O-])cn2)[C@@H]3[C@H]1C5 95564315 JMOFKGDTCJVAHC-KZVYRZKXSA-N 473.576 3.144 50 1 JGGF C[C@@H]1[C@H](OC(=O)CCC(=O)NCc2cccnc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504028884 RBFGASJFBHLRGG-BTOGBJOHSA-N 474.554 3.229 50 1 JGGF biogenic C[C@H](Oc1ccc([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1)C(=O)NN 962960501 UXCCEAZUGHADDY-NYHFZMIOSA-N 463.500 3.378 50 1 JGGF N=C(N)Nc1cccc(C(=O)NNC(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)c1 13862965 BBIYGWDMRXFPEQ-FQEVSTJZSA-N 459.506 3.069 50 1 JGGF CS(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587606394 HOQCMKAHOBOHLA-RXVVDRJESA-N 490.331 3.443 50 1 JGGF O=CC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 2356654028 VDIFGESBHJLSFS-FPCALVHFSA-N 492.480 3.057 50 1 JGGF O=C(O)CCC[C@H](NC(=O)Nc1cc(F)c(N(CCCl)CCCl)c(F)c1)C(=O)O 26638907 RXTIDOLYWUKVOP-ZDUSSCGKSA-N 456.273 3.078 50 1 JGGF C[C@H](Br)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101035977 ACFIFIXHIUHOCT-LBPRGKRZSA-N 476.352 3.442 50 1 JGGF C[C@H](Cl)[C@@]1(c2ccc3c(c2)NC(=O)CO3)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968467 CKRQIYKLDOSIQV-UFXLPGSESA-N 457.260 3.419 50 1 JGGF COc1cccc([C@@H]2[C@H](Cl)C(=O)N2c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O 653707794 RKIIXVQQDJGZAU-JKSUJKDBSA-N 465.940 3.353 50 1 JGGF CC(=O)N/N=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1 45227720 XMPWBRRLTWCKLL-NONDXZSFSA-N 454.546 3.210 50 1 JGGF N#C/C(=C\c1ccc(N=[N+]=[N-])cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1 49116056 ASVSPFFXZVJYQA-ODPUSEOTSA-N 457.450 3.176 50 1 JGGF C[C@@H]1CC[C@@H]2[C@@H](C)[C@](C(=O)OCCC(=O)O)(C(F)(F)F)O[C@H]3O[C@]4(C)CC[C@H]1[C@]32OO4 101497372 OWNOJBKJHDQJMO-BTMPJCSMSA-N 452.422 3.187 50 1 JGGF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)CCCCl 194862948 INFGLPIGSZYNSH-VWLOTQADSA-N 499.039 3.330 50 1 JGGF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H](Br)[C@H]2CC[C@]1(CS(=O)(=O)O)C2(C)C 587410449 SZGJJUGBRDKXGE-LWLQIGSTSA-N 458.374 3.369 50 1 JGGF CC(C)(C(=O)N[C@@H]1CCN[P@@](=O)(N(CCCl)CCCl)O1)c1ccccc1[N+](=O)[O-] 102408185 LAAUYHUSQAFRQO-WNNBVUDTSA-N 467.290 3.212 50 1 JGGF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]1(O)CCl 2356660309 DKQWJOXMPWRNEH-VKCASJNLSA-N 472.962 3.253 50 1 JGGF C=CCC1=C/C(=C/NNC(=O)CSc2nnc(CCCc3ccc(OC)cc3)o2)C=C(OC)C1=O 13122172 CODNJBQEZBOLRP-SDXDJHTJSA-N 496.589 3.466 50 3 JGGF COc1ccc(/C=N/NC(=O)c2sc(N(C)C(=O)NC(=O)c3c(F)cccc3F)nc2C)cc1 653869217 DHTUIVPDHJQNSP-OPEKNORGSA-N 487.488 3.488 50 1 JGGF COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1 2020262 ORFJPZMECGXLNE-UHFFFAOYSA-N 488.342 3.375 50 1 JGGF Cc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)cc1 17297181 KIYFNBKONQMDDJ-AMLPJSMRSA-N 484.188 3.100 50 1 JGGF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=NNC(N)=O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@@]2(C)O 2356694042 UILOSARPFFZCST-ONZWNBPJSA-N 486.701 3.342 50 1 JGGF O=C(OCCCl)N1CCCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 72175100 JQMGLDZBLHNRPQ-GOSISDBHSA-N 463.943 3.270 50 1 JGGF CC(=O)OC[C@]12C[C@H]1[C@H](OC(C)=O)C[C@@]1(C)C3=CC[C@](C)([C@@H](Br)CO)C[C@H]3[C@H](O)C[C@H]21 238770809 TVBLRWWHIWDUKT-RCOZCXGLSA-N 499.442 3.377 50 1 JGGF O=C(CCl)N1CCN(S(=O)(=O)c2cccc(-c3cc4c5c(cccc5n3)CC4)c2)CC1 587216413 BEXQRDOJKNLZCL-UHFFFAOYSA-N 455.967 3.072 50 1 JGGF COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NC(=O)CCl)c1cc(=O)c(SC)ccc12 27722459 RRGQNFMMJDJXSA-XPIZARPCSA-N 451.972 3.286 50 1 JGGF C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)c2)C[C@@H](C)O1 101850834 QPMFXWSJXYYODK-BAYIIJMGSA-N 496.545 3.010 50 1 JGGF O[C@@H]1C(NCC[C@H]2CCCCN2)=NC[C@H](Cl)N1CCNCc1csc2ccc(Cl)cc12 263621270 YHTGPUXGIBWHPN-NQSCKRDGSA-N 484.497 3.364 50 1 JGGF in-vivo O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220242313 DRRSLMJDRWFTEP-UHFFFAOYSA-N 462.465 3.250 50 1 JGGF Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)Oc4ccccc4[C@@H](C(Cl)Cl)O3)O2)c(=O)[nH]c1=O 3641404 ZCEIGMROYJJQEA-WKIHQCPLSA-N 475.221 3.377 50 1 JGGF O=C/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 238745814 VDIFGESBHJLSFS-UCNWCYRTSA-N 492.480 3.057 50 1 JGGF Cc1ccc2oc(C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)cc(=O)c2c1 618007862 LAUZCIIKLBIHTG-UHFFFAOYSA-N 477.652 3.013 50 1 JGGF CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2cc(N)cc(C(F)(F)F)c2)CC1 618008836 LGFXZULYCNXUAC-UHFFFAOYSA-N 478.606 3.199 50 1 JGGF CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccnc2Nc2ccc(Cl)cc2)cc1 28641199 OTNYYPVKFLDBDD-UHFFFAOYSA-N 459.915 3.060 50 1 JGGF COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 40423003 QIDCJSGPFYWCQP-UHFFFAOYSA-N 462.531 3.217 50 1 JGGF C=CCN1C(=O)/C(=N\NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2cc(Br)ccc21 64415823 MNKABBDJHLFKLR-XHPQRKPJSA-N 494.349 3.154 50 1 JGGF CCOC[C@@H]1CN(C(=S)SSC(=S)N2CCCO[C@@H](COCC)C2)CCCO1 1772601199 LUSSBOFLOZPZGV-IYBDPMFKSA-N 468.732 3.192 50 1 JGGF CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)c(N)c(Cl)c2)C1 618012384 DGJPPKRIKBVZQP-ZDUSSCGKSA-N 479.499 3.487 50 1 JGGF O=C(NNC(=O)c1csc(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1)C1=CCC=C1 45254157 NFNWMCZTNSMLRA-UHFFFAOYSA-N 475.574 3.220 50 1 JGGF COc1cccc2cc3c(nc12)[C@]1(C=C(CO)OC2=C1OC(N)=C(C#N)[C@@H]2c1cccs1)NCC3 963055701 JUOYMBOVPILLRP-IBVKSMDESA-N 486.553 3.272 50 1 JGGF Cc1c(O)ccc2c1[C@]1(CC[C@@H](NC(=O)OC(C)(C)C)C[C@H]1Br)N[C@H](C(=O)O)C2 963510131 OOKPJLUZOYRAKM-YGVKSYSMSA-N 469.376 3.336 50 1 JGGF C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)c2)C[C@@H](C)O1 101850822 QPMFXWSJXYYODK-YIVFIKFXSA-N 496.545 3.010 50 1 JGGF COc1cc(C(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)nc2ccccc12 618007873 LUCHSJIUKVLZGP-UHFFFAOYSA-N 476.668 3.155 50 1 JGGF N=C(N)Nc1cccc(C(=O)NNC(=O)C[C@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)c1 13862966 BBIYGWDMRXFPEQ-HXUWFJFHSA-N 459.506 3.069 50 1 JGGF N#CC1=C(N)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1ccccc1Cl 103208015 ZWDSUMFYUFWPSH-OAHLLOKOSA-N 459.940 3.406 50 1 JGGF CS(=O)(=O)c1ccc([C@@]2(CSC#N)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962978021 QDYRTKHYJZGVSW-HNAYVOBHSA-N 472.922 3.078 50 1 JGGF CCCN1CCN(Cc2ccc(CC(=O)NN(CC(C)C)c3nc(C#N)ncc3Cl)cc2)CC1 58569180 BCTYCEMPXBTURB-UHFFFAOYSA-N 484.048 3.266 50 1 JGGF CN(C)Cc1ccc(N[C@H]2C(=O)[C@H](Cl)[C@@H](Nc3ccc(CN(C)C)cc3)C(=O)[C@@H]2Cl)cc1 169312565 OHVDCLZKJZBBHY-GXRSIYKFSA-N 477.436 3.438 50 1 JGGF O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccc(O)c(O)c1O 28230672 KUUUHCGOZGBQQA-YCPBAFNGSA-N 478.336 3.077 50 1 JGGF CS(=O)(=O)c1ccc([C@@]2(CSC#N)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962978020 QDYRTKHYJZGVSW-DNVCBOLYSA-N 472.922 3.078 50 1 JGGF COc1nc2ccc(Br)cc2cc1[C@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccncc1 1772655271 QBKWKADRKMXJHC-HOTGVXAUSA-N 461.703 3.237 50 1 JGGF C#C[C@H](Br)[C@@H]1C[C@H](OC(C)=O)[C@H](C[C@@H](O)[C@@H](Br)CC=CCC)O1 2356532377 KVMOABHQTRFULC-WBAHDQRJSA-N 452.183 3.343 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1[N+](=O)[O-] 199894932 DLAPQJXEABHXJX-ROUUACIJSA-N 472.845 3.143 50 1 JGGF CC(=O)c1ccc2c(c1)[C@@](C)([C@@H](Cl)C(=O)N(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619774 HBOVFESGHRROME-HOIFWPIMSA-N 452.935 3.046 50 1 JGGF Cc1sc2c(c1C)CCN[C@@]2(CBr)c1ccc(S(=O)(=O)N2CCOCC2)cc1 963010261 MVBMOZMWHZPDKM-FQEVSTJZSA-N 485.469 3.170 50 1 JGGF CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccccc2)c1)B(O)O 1772575085 MLGRIYLSHNIMAH-UIOOFZCWSA-N 487.409 3.307 50 1 JGGF CO/C(O)=C(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1 101060720 KJNKAEBLBUKXKW-QRUUQNQBSA-N 493.564 3.495 50 1 JGGF COc1cccc2c3c(cnc12)CCN[C@@]31C(C=O)=C(N)Oc2ccc(Br)cc21 963057829 OUHDYFSXCDJTIY-QFIPXVFZSA-N 452.308 3.157 50 1 JGGF O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)[C@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1 199894725 AQBIXPMGVCUSHT-QZTJIDSGSA-N 472.845 3.143 50 1 JGGF O=C(NNCCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1)c1ccncc1 1857644103 OISDKVZBRUDMKL-UHFFFAOYSA-N 455.606 3.212 50 1 JGGF Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C 1857648425 PZEQBTNWEMALDP-FSJBWODESA-N 464.873 3.395 50 1 JGGF N#Cc1cc(CO[P@@](N)(=O)N(CCBr)CCBr)sc1[N+](=O)[O-] 26380506 PCFZLQUWAZRYDJ-OAQYLSRUSA-N 476.087 3.203 50 1 JGGF COc1c2occc2c(OC)c2c(C)c(C(=O)NNC(=S)NCCc3ccccc3)c(=O)oc12 45290009 KSAFLHFXNFLTSQ-UHFFFAOYSA-N 481.530 3.216 50 1 JGGF O=C1C2=C(O[C@H](Cn3cc(-c4ccccc4)nn3)C2)c2ccccc2/C1=N/NC(=O)c1ccncc1 1857594594 UUIRWUWLPNHGAF-SQEVGAHWSA-N 476.496 3.257 50 1 JGGF Cc1ccc(-n2c(O)c(/C=N/NC(=O)[C@@H]3COc4ccccc4O3)c3ccccc3c2=O)cc1 169693961 SWVHTGWXUMLWEE-HEMYWOPUSA-N 455.470 3.295 50 1 JGGF C=C1CC[C@H]2[C@@](C)(COC(C)=O)[C@@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1CC(=O)NC1=O 2356644379 DIGMSECLTNESIH-WUUNGVBCSA-N 460.398 3.177 50 1 JGGF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)CCc1ccccc1 96928205 PTZGFWMKWARELC-DEOSSOPVSA-N 484.556 3.198 50 1 JGGF NNC(=O)c1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587203469 JWTIHWTVJLKHTI-JOCHJYFZSA-N 487.516 3.267 50 1 JGGF Cc1cc(B(O)O)cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963023230 SHWAQBHWORIOJZ-LADGPHEKSA-N 488.736 3.051 50 1 JGGF N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 29341765 KFGUVXFIUYMGHH-UHFFFAOYSA-N 465.579 3.425 50 1 JGGF