smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCc2ccccc2N)cc1 773139 NTAGOPBVRUWMKI-LADGPHEKSA-N 466.944 4.536 0 1 JJAF CC(C)CCNC(=N)c1ccc(N2CCN(c3ccc(C(=N)NCCC(C)C)cc3)CC2)cc1 3986793 LBRCPNARBWYZKO-UHFFFAOYSA-N 462.686 4.935 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4206519 HMFHIYJXEWPIHR-TZIWHRDSSA-N 452.357 4.682 0 1 JJAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4310294 PQQHKOUAUCIZIA-NOZRDPDXSA-N 480.948 4.644 0 1 JJAF Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c1 26400863 YYORXFZSDAHEEC-HHHXNRCGSA-N 453.586 4.827 0 1 JJAF O=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1OCCCCOc1ccccc1 26674412 DYHUXRCFMYTJIJ-UHFFFAOYSA-N 462.498 4.871 0 1 JJAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H](C)c4ccccc4)CC(=O)N32)c1 26771927 JVVCCBJXBOTVHX-ARWCUYQDSA-N 465.553 4.623 0 1 JJAF biogenic CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)c2ccccc2)CC1 26829577 AKNTXIDUJIVJSN-DEOSSOPVSA-N 475.589 4.725 0 1 JJAF Cc1cc(C(=O)N(C)c2ccccc2F)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 29465001 QKQSYEKLLLWTHO-UHFFFAOYSA-N 468.532 4.795 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)C1 82159379 ZEWDBWZENSCDNJ-BKSPAHHJSA-N 497.643 4.630 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCc2ccccn2)cc1 82180590 QURAJJNPASECCB-UHFFFAOYSA-N 468.536 4.933 0 1 JJAF Cc1cccc2nccc(NCCCNCCNCCCNc3ccnc4cccc(C)c34)c12 84707200 BUMVIXDBGOWSDJ-UHFFFAOYSA-N 456.638 4.883 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CC4CCCCC4)CCC[C@H]3[C@H]2[C@@H]1C 85532604 STZSHSLBQPZUFS-HTUUJHMNSA-N 457.611 4.800 0 1 JJAF biogenic,in-vitro O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1 101688543 KVRWWXLCOPSRCA-SAZUREKKSA-N 450.445 4.987 0 1 JJAF COc1ccc(-c2c(O)ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc23)cc1 103250013 XAYAFGJIOMUDQP-UHFFFAOYSA-N 482.544 4.641 0 1 JJAF COc1ccc(CN(CCc2ccc(Br)cc2)CC(=O)OC(C)(C)C)cc1O 103278919 HFJALWRNJLHUOS-UHFFFAOYSA-N 450.373 4.550 0 1 JJAF CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)sc2ccncc21 117676894 QAPQMHXCANVBRO-OOAXWGSJSA-N 467.513 4.808 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)OCc1ccccc1)CC2 144137370 SGEIBYSIYSDZCX-UHFFFAOYSA-N 463.505 4.866 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cccc(OC(F)(F)F)c3)cc1[C@@]21C=C(N)N(C)C1=O 146791251 NVUQPZCQVJZOJR-GJWKQQKWSA-N 472.507 4.894 0 1 JJAF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]2c2ccccc2OCC2CCOCC2)cc1 169696749 ZERQNWDDVWGKSD-ZEQRLZLVSA-N 481.614 4.712 0 1 JJAF COCc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696824 ZCABCNTZSKYKFR-JOCHJYFZSA-N 457.534 4.962 0 1 JJAF COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cn1 169696980 AEDXKDWHWKKOBY-QFIPXVFZSA-N 460.559 4.562 0 1 JJAF Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1ccc(-c2cccc(C3CCNCC3)c2)cc1 199946240 IXHQESXLKWPGHT-UHFFFAOYSA-N 474.577 4.589 0 1 JJAF CCN(CC)C(=O)CN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202704537 GJWOVIPYQPVQMK-HSZRJFAPSA-N 473.577 4.508 0 1 JJAF Cc1cc(C2CCC2)c(-c2n[nH]c(CC(=O)O)n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 220785573 HRLFCOCMJOGFKW-UHFFFAOYSA-N 483.572 4.566 0 1 JJAF COc1nccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586965037 DQRUPPRKSUQUCU-UHFFFAOYSA-N 452.927 4.812 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc2c1 587018922 BTSNHGUXMLCUAD-UHFFFAOYSA-N 491.392 4.863 0 1 JJAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587094908 WBZHYEAOBURCMM-JTQLQIEISA-N 494.417 4.512 0 1 JJAF CC(C)(C)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2n1 587108486 NJGMLEJNPOKNSK-OAHLLOKOSA-N 452.502 4.800 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(Br)cc2O1 587324225 PJHZBXRVLRRYSL-XUZZJYLKSA-N 497.272 4.909 0 1 JJAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587347105 LCKFNWQZCLMFTG-LBNVMWSVSA-N 492.499 4.707 0 1 JJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(I)c1O 587507587 NMTCNRRTBRYJMX-KRWDZBQOSA-N 450.272 4.591 0 1 JJAF O=C(O)c1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)O 587608951 NMFWIRGTVNFJFV-LXFBAYGMSA-N 482.444 4.694 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(O)ccc2I)N1 587737748 HDYFESXBRGVUHJ-BCTVWOGZSA-N 462.100 4.522 0 1 JJAF COc1ccc(I)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587738463 ONVGBELDBLZNLT-XLFHBGCDSA-N 476.127 4.825 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C 587863022 BCGRGHWSRMZJNV-HNNXBMFYSA-N 473.517 4.864 0 1 JJAF CC(=O)n1nc(N2C[C@H]3C[C@H]2C[C@@H]3OCCN2CCCC2)c2c(-c3ccc(F)cc3)csc21 653663967 IFZODNAIDSHWHQ-CBQOVEMMSA-N 468.598 4.644 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@H](c1cn(-c3ccc(F)cc3)nc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623492 DSRJGYRMQPKXCP-ZEQRLZLVSA-N 493.535 4.858 0 1 JJAF COc1cccc(-c2n[nH]cc2[C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 962638460 UCMORFNEIGFYMD-LADGPHEKSA-N 491.544 4.624 0 1 JJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2c(-c3ccc(Cl)cc3)nc3ncccn23)N1 962709752 RMHMGSIKBWHLEX-MJGOQNOKSA-N 490.844 4.896 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCc2ccccc2)(C2(O)CCCCC2)N1 962714737 VOJUNQRNIKFTHB-XUZZJYLKSA-N 465.487 4.967 0 1 JJAF COc1ccc(OC)c(C2=C[C@@]3(N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c3ccccc3O2)c1 962966280 LVUKYEAAWRAXOH-AFMDSPMNSA-N 499.897 4.911 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2ccc(-c3ccc(Cl)nn3)cc2)c2scnc2C[C@@H]1C(=O)O 963148029 OXNKVZOKTGYGAD-AEFFLSMTSA-N 472.954 4.589 0 1 JJAF COc1ccccc1[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963183248 IUIVTXYXNJQXAT-AVRDEDQJSA-N 462.855 4.653 0 1 JJAF CSc1sc(C(=O)O)c2c1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233861 QKFDBFLVMZGEEY-XDHUDOTRSA-N 468.600 4.531 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Cl)c3c(c2)OCO3)N1C(=O)c1ccccc1 963414191 JMMCGUZUAIYABX-NZQKXSOJSA-N 474.900 4.791 0 1 JJAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1 1772578422 NPFWLQMYVZWBDU-LJQANCHMSA-N 488.979 4.657 0 1 JJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@H](c2ccc(F)cc2)c2nc(-c3cccc(F)c3)no2)cc1 1772633776 ZJLIYVTYHTWMTI-OAQYLSRUSA-N 487.466 4.856 0 1 JJAF CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1 1857633013 LCJJDFOHUJHXSV-WRDKWTGGSA-N 454.655 4.669 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCc1ccccc1OC 4075970 NUZTVHAWBKUUDQ-XNMGPUDCSA-N 473.573 4.568 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2OC)c1 4078960 CGRRCLFNMDFFHS-VPUSJEBWSA-N 473.573 4.568 0 1 JJAF O=C(CCCCCCC/C=C\CCOC(=O)c1ccccc1)N[C@H](CO)Cc1ccc(O)cc1 13685177 SKVDFCMNTDMWJH-RSXIBPCNSA-N 467.606 4.946 0 1 JJAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C3CCCCC3)cc(N3CCOCC3)nn12 13979409 CQEJKXLWCHFUJP-UHFFFAOYSA-N 471.598 4.525 0 1 JJAF CC(C)c1cccc(-c2cc([C@@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 14956905 MHTDJBUJRHPIOY-LJQANCHMSA-N 486.528 4.653 0 1 JJAF COc1ccccc1[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1 22926841 DUIQFDGXLYKCSP-IBGZPJMESA-N 462.434 4.896 0 1 JJAF COc1ccc(CNC2CCOCC2)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ccc12 28565785 BRCMHIOVMHJPCL-UHFFFAOYSA-N 465.504 4.924 0 1 JJAF COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C 40392618 CUZDBNKFSQWNKG-OFNKIYASSA-N 481.420 4.717 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3cccc(F)c31)CC1CC1)CO2 40937031 CDFCDFGLNNVGET-IBGZPJMESA-N 453.533 4.514 0 1 JJAF in-vitro CCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(Br)cc1)OCO3 43151173 RHVQPMVCAYIBGY-UHFFFAOYSA-N 458.268 4.547 0 1 JJAF Cc1ccc(F)cc1S(=O)(=O)NC[C@@H](C)c1ccc(NC(=O)Nc2cccc(F)c2)cc1 45187876 AWBPPQDRIQVXKM-MRXNPFEDSA-N 459.518 4.999 0 1 JJAF COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCCCC1 58523662 DUDNDSSCNSGTAA-FQEVSTJZSA-N 458.958 4.522 0 1 JJAF O=C(Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1)c1cccc(Br)c1 73387850 UZTAAWAQVIBPOP-UHFFFAOYSA-N 470.710 4.982 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2ccccc2)c(-c2ccccc2)n1 82133398 XQLPHAHKCKUEEJ-UHFFFAOYSA-N 454.530 4.703 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C4CCOCC4)c(OC)nn23)c(OC)c1 95575126 NFOXKSLQJXDWGK-UHFFFAOYSA-N 487.622 4.630 0 1 JJAF N=C(NCCCCN(CCCNC(=N)Nc1ccccc1)C(=N)Nc1ccccc1)Nc1ccccc1 95603238 ASLYPGQJJKJRQX-UHFFFAOYSA-N 499.667 4.779 0 1 JJAF CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccc(O)cc2)cc1 96910120 ZPOBPDKUKORVSU-RBTNQOKQSA-N 489.616 4.855 0 1 JJAF COc1ccc(CC[C@@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C 101087403 UWMHHITWNTYEOM-NDEPHWFRSA-N 490.604 4.921 0 1 JJAF CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 101148420 PAARPNZJZZBXBY-WBWZXODPSA-N 485.628 4.887 0 1 JJAF COc1ccc([C@H]2C[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3c3[nH]c4ccccc4c32)cc1 102983572 ALSNHYHZSIFBLT-RQTOMXEWSA-N 452.510 4.994 0 1 JJAF COCCn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OCc1cnccn1 118244250 NOIHSWWKZBMOOF-ANYBSYGZSA-N 494.539 4.622 0 1 JJAF CN(C)CCCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1 299864942 SGDJACUXIHVQTC-UHFFFAOYSA-N 491.567 4.655 0 1 JJAF COc1ccc(C[C@@H]2c3ccc(NC(C)C)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474608998 NHSBZAXCKKJYSX-HHHXNRCGSA-N 487.644 4.982 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)c(Cl)nc2[nH]1 586936380 MFIDPONVJGEESK-ZDUSSCGKSA-N 459.424 4.654 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(-n5cnnn5)ccc4[nH]3)cc2)c(C)c1C 586950184 BMKSPFFIIBILDV-UHFFFAOYSA-N 487.589 4.549 0 1 JJAF O=C(O)[C@H]1[C@@H](c2nc3ccc(CO)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010339 JENGVEWQHLDMSS-MRLZPSRLSA-N 490.985 4.685 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(F)c(Br)c2[nH]1)c1ccc(F)cc1 587169594 CZPSHONCVWONHV-GOSISDBHSA-N 478.318 4.672 0 1 JJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587194476 UOBAYVOLUIGVGF-GFCCVEGCSA-N 465.314 4.862 0 1 JJAF COc1ccc(CN2C(=O)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3cc(OC(F)(F)F)ccc32)cc1 587380891 BZBQPMJMHVYOBO-VWLOTQADSA-N 498.457 4.892 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)[C@@H](c1ccc(OC)c(OC)c1)O2 587407082 AGDWQIQUWBNAFP-IZLXSDGUSA-N 473.525 4.877 0 1 JJAF COc1cc([C@H]2Oc3cc(C)c(C)cc3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)ccc1O 587407653 DOEBRGPGXCFXBJ-KAYWLYCHSA-N 459.498 4.629 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3c1[nH]c(C(=O)OCC)c3Br)CC2=O 587458992 MNCSOCRUGQQMGQ-JOCHJYFZSA-N 462.340 4.809 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(I)n[nH]c2c1 587572178 TYRJTXHEZNPPDO-XLIONFOSSA-N 484.249 4.576 0 1 JJAF COC(=O)Cc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1OC2 587607574 IBPLZYFKPSVRCE-BHBYDHKZSA-N 494.499 4.906 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587672505 WNBNBJYPDKKQMS-UHFFFAOYSA-N 458.514 4.752 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587711952 YURNXUAIPXGGAT-BIBXISHDSA-N 484.291 4.716 0 1 JJAF COCOc1ccccc1[C@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587776331 WPDSQNBEAXBEOY-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CCCNC(=O)c1cccc2nc(-c3cc(Br)nn3-c3ncccc3Cl)oc12 653821687 PHAPGDUGFGHHAJ-UHFFFAOYSA-N 460.719 4.631 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CCc2ccccc2)(C2(O)CCCCC2)N1 962714734 VOJUNQRNIKFTHB-QPPBQGQZSA-N 465.487 4.967 0 1 JJAF Cc1ccc(C)c([C@@]2(c3ccccc3CN3CCC3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962927000 CRUZJPBPQTVXMS-SSEXGKCCSA-N 453.630 4.649 0 1 JJAF O=C(O)[C@]1(Cc2cccc(Br)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962950201 FECIENKGKGXGSF-OAQYLSRUSA-N 484.312 4.642 0 1 JJAF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188436 WMIURRPKGFIFAG-QVKFZJNVSA-N 497.926 4.709 0 1 JJAF CCOC(=O)COc1ccc([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963903625 CCBATPJLHBOZSM-CJFMBICVSA-N 483.561 4.663 0 1 JJAF O=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 1772584739 KRUWNFCYFMCNDL-MRXNPFEDSA-N 496.461 4.857 0 1 JJAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cncc3ccccc13)n2CCN1CCOCC1 1772631662 CLKFGFKQJDZYRA-UHFFFAOYSA-N 481.600 4.974 0 1 JJAF O=C(N=c1ncnc2[nH][nH]cc1-2)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772647843 WNVUWCNHYPWSQN-DHZHZOJOSA-N 490.552 4.572 0 1 JJAF Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)Nc2ccccc2Cl)C3)cc1 1857555277 TYIXJSRNPRJWOS-UHFFFAOYSA-N 468.966 4.651 0 1 JJAF COc1ccc(-n2nc(-c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(F)c3)c2N)cc1 1857653026 WDKKXYXTQLSDJQ-UHFFFAOYSA-N 479.508 4.971 0 1 JJAF CN(C)C(=N)c1ccc2cc(-c3cnc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)cn3)[nH]c2c1 1857768527 HCQPURKGHXXNAA-UHFFFAOYSA-N 450.550 4.547 0 1 JJAF Cc1nccc(-c2cc(-c3nc[nH]n3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)n1 1911574977 UKNFKMCRDXQKMX-UHFFFAOYSA-N 454.444 4.711 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 2356549240 WDMZJJWHBHUUCS-LEGFZPJFSA-N 474.682 4.787 0 1 JJAF Cc1cccc(COC[C@H](Cc2ccccc2)N2CCN(C(=O)c3cccc(C)c3)CCC2=O)c1 8680194 MVMGCJVTLQOWLI-NDEPHWFRSA-N 470.613 4.806 0 3 JJAF CS(=O)(=O)N[C@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1 13471185 KKNFPZSPEHSKQU-FQEVSTJZSA-N 474.504 4.641 0 1 JJAF CCN(Cc1ccccc1)C(=O)Cn1c(=O)cc(C(F)(F)F)c2c(C)nn(-c3cccc(F)c3)c21 20597995 SXVLENCZBFMGGG-UHFFFAOYSA-N 486.469 4.702 0 1 JJAF CC(C)Cn1c(=O)n(CCC2CCCCC2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21 26150505 IDWRXPZVDQJJOZ-UHFFFAOYSA-N 487.442 4.866 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@H]3C[C@@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O 26661151 ZCEXQVGRWXYTLW-AHWVRZQESA-N 485.047 4.819 0 1 JJAF C[C@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)O)cc1 36330429 ANJRETXSJRSEAS-NDEPHWFRSA-N 482.540 4.504 0 1 JJAF CC(=O)Nc1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc(C(=O)O)c1 40409531 BVJPEJMECZQPEE-DEOSSOPVSA-N 468.937 4.655 0 1 JJAF CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCOCC1)c1ccc(Cl)c(Cl)c1 58491866 QJEQMNOHVFVNGZ-XUZZJYLKSA-N 476.448 4.537 0 1 JJAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C 59721601 UGVFGVLLJRZTGW-CUNXSJBXSA-N 451.563 4.814 0 1 JJAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccc(F)cc1 73200364 QVSMYMXQTUQJCD-UHFFFAOYSA-N 463.484 4.760 0 1 JJAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82177759 VJHNOUNRBIJNET-SANMLTNESA-N 495.639 4.735 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 84707389 UEILPNWTGNXVFQ-HXUWFJFHSA-N 476.023 4.954 0 1 JJAF COc1nc2ccc(Br)cc2c2c1[C@@](C)(OC[C@H](O)Cn1ccnc1)c1ccccc1-2 96907764 ZBXIIAGQKSQLDR-GYCJOSAFSA-N 480.362 4.524 0 1 JJAF C[C@H](CN1CCOCC1)NC(=O)c1cc(-c2nccs2)cc(-c2ccc(F)cc2Cl)c1 113756581 HNDZBJHBVIOWOE-OAHLLOKOSA-N 459.974 4.720 0 1 JJAF CCC[C@H](Nc1cncc(-c2ccc(OCCCN3CCN(C)CC3)c(OC)c2)n1)c1cccnc1 138851931 ZZGNJOGYKKOCIM-DEOSSOPVSA-N 490.652 4.517 0 1 JJAF CC(C)Cc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1 140602620 FIQMYTYVSJKMNV-UHFFFAOYSA-N 458.518 4.774 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F 221683009 IOIQVLOYWKIJAZ-BFQNTYOBSA-N 494.424 4.948 0 1 JJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 586934971 DXRARCVVRQUYAQ-SNVBAGLBSA-N 487.217 4.832 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(F)c(Br)c2[nH]1 586946833 SYOWQYPHYORWBD-UHFFFAOYSA-N 472.386 4.733 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1 586979845 WSZBLSCSQYREEF-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF COc1cc(/C=C\c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc(Cl)c1OCC(C)C 587047218 UGFLQUKNFNDMFF-TWGQIWQCSA-N 463.987 4.680 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(C[C@@](O)(c4nc(C)cs4)C(F)(F)F)[nH]c3c2)cc1 587093020 CRAZEVNDEQMSMJ-OAQYLSRUSA-N 477.464 4.899 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587158190 GWNOHBBLYMJNMG-OAQYLSRUSA-N 459.930 4.774 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCCO3 587217828 DRZIDAJAJOQMQF-GOSISDBHSA-N 481.549 4.814 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587218822 LMZHMLBVFZEALX-HNNXBMFYSA-N 489.475 4.974 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1I)[C@@H](C2)C3=O 587427120 GVZXTGHJNNHQSV-YVEFUNNKSA-N 471.088 4.551 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)OCC)(c1ccc(OC)c(OC)c1OC)CC2=O 587482058 RCVKXTSGHNFMHF-SANMLTNESA-N 472.534 4.575 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)CC1 587512269 BYGWADWMGRSWPQ-QHCPKHFHSA-N 463.578 4.724 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555388 GLRPGHZJRTXBRK-XUZZJYLKSA-N 456.853 4.995 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(c3cccc(Br)c3)C2)N1 587684969 WYMACRQMQJYJSA-HXPMCKFVSA-N 454.181 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(OCc3cc(C(=O)O)no3)c2)N1 587796765 PXWAIWAZNHPQOT-VERVWZFWSA-N 475.314 4.651 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)OC(C)(C)C)cc2)N1 587798104 XJXISEZKPUEWTF-YEJXKQKISA-N 450.348 4.932 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1COc1ccc(CC(=O)O)cc12 587833673 HKDKGFUATHHCSG-DLUDVSRJSA-N 482.349 4.934 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2\NC(=O)CS2)(c2cccc(Cl)c2)N1 587856405 HZGYBQFRUZBMKJ-PKJHSQMWSA-N 467.791 4.724 0 1 JJAF CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cccc(F)c2)CC1 653808299 BLDRZOKSSGFKEP-UHFFFAOYSA-N 474.642 4.893 0 1 JJAF CCCCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 653845367 BJXGBUQBEFYRMG-UHFFFAOYSA-N 456.530 4.906 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(C[C@@H](c3ccccc3)Oc3ccccc32)N1 962630257 HQJZHJRFLZHCER-SSPYTLHUSA-N 455.432 4.952 0 1 JJAF COC(=O)c1ccccc1[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962723240 YTABHQPTOZKPTN-QPPBQGQZSA-N 473.422 4.522 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](C[C@H](C(=O)O)c2cccc(F)c2)(c2ccc(Cl)cc2)N1 962918474 IDDBZOPAICSBSJ-UWDQQESISA-N 471.887 4.719 0 1 JJAF Cc1cccc(C(=O)N2CCC3(CC2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c23)c1 962961500 VFMCNOYHBPHQDO-UHFFFAOYSA-N 458.524 4.797 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cccc(Br)c2Br)N1 962962857 HUBFQXKCBLYVSK-XHDPSFHLSA-N 481.518 4.832 0 1 JJAF CC1(C)C=Cc2nc(CN(C3CCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc2O1 1772575243 RCGHNLPBQMFAFF-UHFFFAOYSA-N 468.497 4.908 0 1 JJAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O 1772609356 HCXPMZKLLCLZQX-UHFFFAOYSA-N 462.333 4.881 0 1 JJAF COc1cc2ccn(CCn3nc(C)c(NC(=O)c4ncoc4-c4cccc(C)c4)c3C)c2cn1 1772646665 GDTVJDVVMIBJLD-UHFFFAOYSA-N 470.533 4.774 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCC(NP(=O)(OC)OC)CC4)cc3n2)cc1Cl 1857576771 VTWLYDPRJFWERB-UHFFFAOYSA-N 494.916 4.631 0 1 JJAF O=C1Nc2c(Cl)cccc2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 1857604135 DMFLDVBBMGAMJU-UHFFFAOYSA-N 469.836 4.945 0 1 JJAF CCCCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OC[C@H](O)CO)c(C)c2)n1CC 1857652938 VQZWIFSTGRPPTD-JOCHJYFZSA-N 458.643 4.575 0 1 JJAF COC=C(C(=O)OC)C(C)=CC=Cc1ccc2c(c1)O[C@]1(CO2)O[C@H](C=C(C)C)OC1(C)C 2356703265 UKZBFRLDRGPOEJ-ZEQKJWHPSA-N 456.535 4.935 0 1 JJAF CCCCN1C[C@H](c2ccc(OC)cc2)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O 61923594 VTYFRGQIZHHSRV-NHCUHLMSSA-N 459.384 4.829 0 3 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1cc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1 95568890 DRKIPJDEDSLYHQ-MHZLTWQESA-N 487.531 4.845 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)c1 4052903 XOAKTYFUOYPRAN-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4297007 TXMIBCGGQUEUAI-OUOWLKGYSA-N 487.358 4.944 0 1 JJAF CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N1CC2 9560356 XUWKGRPCBFHRKV-FTJBHMTQSA-N 471.557 4.663 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccc(Cl)cc1)CCC2 13834000 JUBBDBNKYZUIMU-LGGSQGEXSA-N 498.982 4.927 0 1 JJAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NCC3CCCCC3)c2=O)cc1 25424054 JHRKVMDNGCHDFN-UXHICEINSA-N 450.583 4.500 0 1 JJAF biogenic O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429851 QXOSVEHZBSIFCW-AEFFLSMTSA-N 475.511 4.875 0 1 JJAF biogenic O=C(COc1ccc(C(=O)O)cc1)COc1ccc([S@@](=O)CCCCCc2ccccc2)cc1 27189505 BMCKVLRNONFNRE-UUWRZZSWSA-N 480.582 4.932 0 1 JJAF CCN(C(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC 27556375 HPXJRERRHPEUAT-UHFFFAOYSA-N 459.030 4.797 0 1 JJAF Cc1c(-c2ccc(Cl)s2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 28390532 PHXPRFGABKXMTN-IBGZPJMESA-N 487.959 4.727 0 1 JJAF CN1CCCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1 38842949 NPMPDLLBZOWBIL-UHFFFAOYSA-N 463.578 4.811 0 1 JJAF COc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(C(F)(F)F)cc3)cc1)CNCC2 45190305 HDTPQDFBXDILER-UHFFFAOYSA-N 477.504 4.772 0 1 JJAF CN(CCCCOc1ccc(C(C)(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 48998903 BGYIAIXLVPBNMX-SANMLTNESA-N 472.580 4.533 0 1 JJAF Cc1ccc([C@H]2C(c3ccccc3)=NN(c3cccc(Cl)c3)C23C(=O)OC(C)(C)OC3=O)o1 64531874 OKQZXAKMQPBENW-FQEVSTJZSA-N 464.905 4.824 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 66112009 FAJQXZDDJBXFSQ-KNQAVFIVSA-N 456.373 4.958 0 1 JJAF O=C(NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1F 72102242 GMMGHWGXPLNESA-JOCHJYFZSA-N 460.887 4.531 0 1 JJAF CC(C)Cc1nc2c(NCc3cccs3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179067 NDZILHRYNPPEIB-UHFFFAOYSA-N 455.506 4.584 0 1 JJAF COc1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CCCN2CCCC2=O)cc1 82187781 QXJONDZHBGKSIL-HXUWFJFHSA-N 484.604 4.730 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(Cl)cc2)c(C)c1 82190939 UKDFBFMOBAUXST-UHFFFAOYSA-N 475.980 4.704 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82219559 VRKDQRJDFRVYBD-ZEQRLZLVSA-N 470.635 4.748 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@H]3C2)cc1 95873115 MIUSDJBPCCVFPT-ZONZVBGPSA-N 461.606 4.719 0 1 JJAF CCCN(CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3[nH]c(=S)[nH]c3cc2C1 96923985 LDKNODGFUIWIJS-QFIPXVFZSA-N 479.694 4.626 0 1 JJAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3sccc3Cl)ccc2[nH]1 141287734 IVYBVASORSYGEF-MYODQAERSA-N 482.949 4.867 0 1 JJAF CCO[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)C[C@H]1N 149238600 OHWHNLRNFFGOSF-ZWXCTCQWSA-N 487.576 4.564 0 1 JJAF Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CF)c12 169708400 UTJMDGXSKIEZQV-HNNXBMFYSA-N 489.592 4.835 0 1 JJAF O=C(N[C@@H]1CCC[C@@](O)(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 200856269 KZEADQMSOBODBC-LYZGTLIUSA-N 483.547 4.663 0 1 JJAF C[C@H](Nc1c(-c2c(F)cc(OCCCF)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 222757890 JXMIMJPTFCQEBD-QMMMGPOBSA-N 453.774 4.824 0 1 JJAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C 255274267 VXBLCLVRWCLEOX-YCUHDEBWSA-N 450.704 4.627 0 1 JJAF CC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956286 DDJOJJZVFJOOSP-UHFFFAOYSA-N 451.935 4.837 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc2c1 586963214 GCISZLDOSJLOFH-UHFFFAOYSA-N 490.372 4.788 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(Br)cc(F)c2[nH]1)c1ccc(Br)cc1 586984586 HBLIMCDSQCFVJJ-AWEZNQCLSA-N 455.125 4.647 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1OC 587055472 CWFDQIBXZZVBFK-UHFFFAOYSA-N 478.936 4.855 0 1 JJAF O=C(N[C@@H](Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(=O)O)OCc1ccccc1 587205897 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HFASLHUUJFYXKN-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1nc(Cl)c(F)cc12 587730231 XBQDWLDBTMHSLJ-BTKVJGODSA-N 496.739 4.504 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)ccc2I)N1 587740527 XTJYWKKUEXFWIZ-VPTHRUTESA-N 464.091 4.956 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587743367 OKHMMYUUGHWCMR-QKFKETGDSA-N 489.341 4.968 0 1 JJAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587765398 TULBJVNZXLTQRU-IFCGJNOESA-N 495.437 4.589 0 1 JJAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2ccc(O)c(-c3ccccc3)c2)c1OCC 587925361 GMJPAPYYFJXKFY-UHFFFAOYSA-N 481.545 4.857 0 1 JJAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]1)(C3)C2 587969329 MLQIBQVHMKVIPQ-FTLACZOBSA-N 455.967 4.664 0 1 JJAF COc1ccccc1CNC(=O)c1cc([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)c[nH]1 962378681 ZDPSZDVOBMNBIP-MHZLTWQESA-N 474.630 4.675 0 1 JJAF CCOc1cccc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1OCc1cscn1 962640357 OLPPRTLKBOIXQJ-QUCCMNQESA-N 494.491 4.708 0 1 JJAF COCCCNC(=O)c1cc([C@]2(c3ccccc3)c3cccc(F)c3CCN2[C@@H]2CCSC2)c[nH]1 962703715 NOTYPQAULGPBNG-SKCUWOTOSA-N 493.648 4.576 0 1 JJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1OC1CCCC1 962707309 PJSZALPMTJZZQK-RXVVDRJESA-N 453.432 4.863 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)CC1 962927966 QJCIYPNTKJMIKX-HOFKKMOUSA-N 482.577 4.646 0 1 JJAF Brc1n[nH]c(Br)c1[C@@H]1c2ccsc2CCN1Cc1cccnc1 962996272 IKCDCSAKXJWANA-AWEZNQCLSA-N 454.191 4.539 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](Cc2nc3cccnc3[nH]2)N1C(=O)c1ccc(Cl)cc1 963013322 JOYWWTPGTXSQBO-SFTDATJTSA-N 485.931 4.528 0 1 JJAF COc1ccccc1[C@]1(c2ccccn2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963183257 IUIVTXYXNJQXAT-GCJKJVERSA-N 462.855 4.653 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2cc(OC)cc(OC)c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963586347 VFZNMRKYLZODEW-MYUZEXMDSA-N 471.594 4.622 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2-c2cc(Br)c(N)cc21 963613240 UTDYSCAHQBGMTA-RKNYENMMSA-N 451.364 4.855 0 1 JJAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1CC2 1772579878 SBUOAPYCHJMYIZ-UHFFFAOYSA-N 457.505 4.607 0 1 JJAF COc1cc(N(Cc2cccc(C(F)(F)F)c2C)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772627114 JWHZXRBKSPWAMR-MSOLQXFVSA-N 462.468 4.737 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CO[C@H]3CCOC3)c12 1772628287 YFBVQRDCPNEESH-LPHOPBHVSA-N 488.585 4.753 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](Cc4ccccc4)C3)cc2c1 1857544881 RTLHYPJPHITMNR-DEOSSOPVSA-N 467.569 4.581 0 1 JJAF COc1ccc(CNC(=O)c2cccc([C@H](C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1OC 1857644547 NCNHYUCCPQTBJQ-SFHVURJKSA-N 487.560 4.646 0 1 JJAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2cc3ccccc3[nH]2)cc(OC)c1OC 1911576676 YPJWOVXMYOJDOD-MMVMTREESA-N 463.578 4.509 0 1 JJAF CCCC[C@H](O)[C@@H](O)C=CC(CCc1ccccc1)=C(CCCCCCCC(=O)O)C[C@H](O)CO 2356366101 AEGUUWFVYSPNRA-KCHLEUMXSA-N 490.681 4.943 0 1 JJAF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3ccccc3c2)NC(=O)N1CCCC(=O)O 13125844 ULHASLWVNYLBCX-RUZDIDTESA-N 458.514 4.788 0 3 JJAF CCN(CC)CCOc1ccc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C 3815570 PWESNWJNRDIXTH-UHFFFAOYSA-N 479.629 4.531 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 4054113 LMFJLPUGFZEUSE-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCOc2ccccc2)cc1 4080886 KCPFLMYTOYZVJH-UKILVPOCSA-N 481.955 4.832 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCCC1 4152221 OMCAIOYVRVTINI-ISKFKSNPSA-N 473.976 4.572 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCCOC 4214572 SQIKNKRZDVQAKH-WOJBJXKFSA-N 455.393 4.624 0 1 JJAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cc2ncco2)c1C 13492880 QSDFLNIZMIGXOO-UHFFFAOYSA-N 476.514 4.993 0 1 JJAF CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 15968857 NTXXQZVRLLOOJM-MHECFPHRSA-N 488.588 4.559 0 1 JJAF biogenic 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N#Cc1nc(C(=O)N[C@H](CC(=O)O)c2ccccc2)c(O)c2ccc(Oc3ccccc3)cc12 146663143 DGJDZGFFYSIJTN-OAQYLSRUSA-N 453.454 4.550 0 1 JJAF Cc1cc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)cc2)ccn1 167969166 RCTFSXDTLDQHHY-UHFFFAOYSA-N 497.624 4.684 0 1 JJAF COc1cc(/C=C(/C)c2cc(/C=C/COC(C)=O)cc(OC)c2OC(C)=O)ccc1OC(C)=O 238740628 WIHBKKZAZRGEBB-GLMVTYHNSA-N 468.502 4.691 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255261847 QYGPFTLXAZGSEF-LCZMWSNTSA-N 492.741 4.827 0 1 JJAF Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(CF)c(-c3cccc4nnsc34)oc12 261178401 VLSKNLVBBCEHSR-HDJSIYSDSA-N 464.526 4.891 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299874157 AXCMRIQGKLAJQM-WOEHHYBBSA-N 497.595 4.581 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)nc2c1 586954436 CHQJZMZOSVDVLO-UHFFFAOYSA-N 475.998 4.695 0 1 JJAF CC1=C(c2ccc3nc(Cc4csc(-c5ccc(Br)s5)n4)[nH]c3c2)NNC(=O)C1 587019308 JYIGYWABBUGMSX-UHFFFAOYSA-N 486.420 4.857 0 1 JJAF Clc1c(Br)cnc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc12 587019370 YKWJDJQEMIWWII-UHFFFAOYSA-N 463.744 4.859 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(Br)cnc3[nH]2)c1 587048607 KGWHZTRKDLJPAO-UHFFFAOYSA-N 464.751 4.684 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)OCC)cc3[nH]2)c1 587051088 UIYIQBMALBUXAG-KHPPLWFESA-N 454.914 4.784 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3nnn(Cc4ccc(Cl)cc4)c3C)nc2c1 587073765 MIWKHQGXLAURTN-UHFFFAOYSA-N 474.746 4.771 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2c1 587195353 HYSKLFGQALUFPU-INIZCTEOSA-N 450.564 4.590 0 1 JJAF COc1cc2c3c(c1)O[C@@](COc1ccc(C=O)cc1OC)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O 587442503 YKJXUBAYLUDMHF-DWACAAAGSA-N 458.510 4.855 0 1 JJAF CCOc1ccc(NC(=O)CCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587658587 PITIHRWPKCNWID-UHFFFAOYSA-N 459.477 4.660 0 1 JJAF COCOc1ccccc1[C@@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587772311 FLTIKLQISHCUTE-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF COc1ccc(NCC[C@]2(c3ccc4c(c3)OCO4)NCCc3cc(C)c(F)cc32)c(OC)c1 962086773 AIZPBMODXDJDCP-HHHXNRCGSA-N 464.537 4.772 0 1 JJAF CCOC(=O)[C@]1(c2ccccc2OC(C)=O)c2cc(OC)ccc2CCN1Cc1ccc(F)cc1 963303449 PTGYHGRZPYPHOK-NDEPHWFRSA-N 477.532 4.625 0 1 JJAF CCOC(=O)CC[C@@]1(c2c(C)cc(C(C)(C)C)cc2C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963549202 JCPCEDBYWWOQCQ-KMRXNPHXSA-N 467.606 4.801 0 1 JJAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC(C)C)ccc3C)cc1CC2 1772570839 LNNBKRFDJGJACB-UHFFFAOYSA-N 455.558 4.566 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCc1cccnc1)CC3 1772583703 DSXGZXFVKHGELX-OAQYLSRUSA-N 452.583 4.702 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc([C@@H](NC[C@@H](C)O)C(F)(F)F)cc21 1857607606 RIWJQEKJCQCWFW-HOYKHHGWSA-N 483.534 4.914 0 1 JJAF CCCN(C(=O)Nc1cccc(F)c1)[C@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857764080 COOUKIYOLCRYFH-FQEVSTJZSA-N 482.581 4.816 0 1 JJAF CO[C@@H]1C=CC=CC=CC[C@H](OC(C)=O)[C@H](C)[C@@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356325666 ZDMGJRKPKOPHRY-ONFLOCOJSA-N 483.605 4.616 0 1 JJAF CCCCc1ccc(CCc2ccc(O)c(OC[C@H](O)c3cc([C@@H](C)CNC[C@H](C)O)c[nH]3)c2)o1 2356383420 MFPBVVZMKDMQFY-OSOCVKALSA-N 484.637 4.627 0 1 JJAF C[C@@H](NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)c1ccccc1 2111072 VJJSRRJGBCLQKG-LDLUVENISA-N 478.552 4.899 0 1 JJAF biogenic CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4212196 FFTMDPHSVCRMEK-KPOBHBOGSA-N 456.400 4.668 0 1 JJAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1Cl 13519263 IHTDRAFPVZMGCQ-YSGRDPCXSA-N 476.964 4.542 0 1 JJAF Cc1ccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)cc1 13833937 SZDMFWDZIPEBPI-RTBURBONSA-N 480.458 4.660 0 1 JJAF COC(=O)c1ccccc1N1C(=O)O[C@H](COC(=O)Cc2ccccc2)[C@H]1CCCc1ccccc1 40566906 KROWLDBAACHVBV-CLJLJLNGSA-N 487.552 4.976 0 1 JJAF CN(CCCN(C)CC1CCC(C(=O)O)CC1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40934683 LJDVNJXFHPZSQC-UHFFFAOYSA-N 467.610 4.562 0 1 JJAF CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O 40951061 WSQASCUSNKZRGM-FQEVSTJZSA-N 483.594 4.660 0 1 JJAF CN(C)CCOc1ccc(-c2cc(-c3ccc(Cl)c(O)c3)c(-c3ccnc(N)n3)o2)cc1 45190112 DBWCXLNNIVSHLQ-UHFFFAOYSA-N 450.926 4.952 0 1 JJAF CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(O)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 59586629 RKXJRRJVPGLACY-IDKJPWMGSA-N 474.682 4.929 0 1 JJAF biogenic,in-vitro Cc1nc(C)c(COc2c(Br)cc(Br)cc2/C=C/C(=O)O)nc1C 73139154 MLLWBSNBCHQQKC-SNAWJCMRSA-N 456.134 4.604 0 1 JJAF CC(C)NC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C 73224222 HGVAUKDAUUZGRV-UHFFFAOYSA-N 485.588 4.817 0 1 JJAF C[C@H]1CC[C@]2(C(=O)O)CC[C@@H]3[C@](O)(C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2[C@H]1C 95098940 JXBQWUQZVYWFTP-MPVWDPCJSA-N 474.682 4.641 0 1 JJAF biogenic,in-vitro O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95873333 BIKAXBOQSLKUBU-PVHODMMVSA-N 462.540 4.697 0 1 JJAF COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCc1ccccc1 96270357 QOEWGDITQMOJFF-RUZDIDTESA-N 458.514 4.646 0 1 JJAF O=c1[nH]c(-c2ccc(S(=O)(=O)N(CCCC(F)(F)F)c3cc4ccccc4s3)cc2)no1 115234403 SBZWIRQOMWDEAZ-UHFFFAOYSA-N 483.493 4.782 0 1 JJAF O=C(N[C@H]1CC[C@H](Cn2cc(Cl)c(CO)n2)CC1)c1cc(C(F)(F)F)ccc1Cl 118632635 MRZCTSJNLTVOQB-BJHJDKERSA-N 450.288 4.690 0 1 JJAF Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)s1 142451851 AOZSMPRYQYZXQG-GOTSBHOMSA-N 491.078 4.667 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)cc1 146066628 DAFYDSHNCYDLLI-HNAYVOBHSA-N 463.500 4.543 0 1 JJAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@H](C)CN(C)CC3)nc(F)c1Cl 169345240 NLZAKZWWRVMKRS-CQSZACIVSA-N 468.964 4.707 0 1 JJAF COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cn1 169696968 NJXAWZWSXFWAJD-JOCHJYFZSA-N 460.559 4.562 0 1 JJAF CN1CCC(Oc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1 203007514 ZLGMNMGZVRIHFJ-UHFFFAOYSA-N 486.580 4.561 0 1 JJAF Cc1nc2c(s1)[C@H](c1cc(Cl)ccc1OCC(=O)O)N(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 206873243 YWVPPYVODQKCGF-IXFSTUDKSA-N 482.989 4.846 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2O)C1 238784702 KPMDMYKYIMPPKD-VTLAILGOSA-N 460.699 4.839 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@H]1c1ccc(OC)cc1 253679397 VLPACNRTSSGURT-GMQQYTKMSA-N 492.620 4.573 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(c4cccc(C(F)(F)F)c4)C[C@H]3C2)n1C 253951846 MHPHRNFSAZNRAT-AVRDEDQJSA-N 477.556 4.943 0 1 JJAF OCCN[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1 261143439 NMBNPSCYGIVNJY-IYARVYRRSA-N 494.467 4.594 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299882709 QEYQRMVBJZROEN-FEHMIHBQSA-N 453.967 4.785 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@H](C)CN(C)C 299883460 RJVRKSDXSQGREL-GQWLDOHISA-N 468.436 4.538 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C)cc5[nH]4)c3c2)cc1 586952061 FHELQWNUDYPCQQ-UHFFFAOYSA-N 474.542 4.992 0 1 JJAF Cc1c(Br)cnc2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc12 586955333 VZQGCYYCSAPQJK-UHFFFAOYSA-N 485.407 4.750 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Cl)cc(F)c4[nH]3)ccc2s1 587035386 STVOSKJTAJQLEK-UHFFFAOYSA-N 461.902 4.902 0 1 JJAF COC(=O)c1cc2[nH]c(-c3cc(OC)cc(-c4ccc(C(=O)O)cc4F)c3)nc2cc1OC 587144446 XZIFXXSIOMQSJW-UHFFFAOYSA-N 450.422 4.538 0 1 JJAF Nc1ncc(-c2cccc(-c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)c2)cn1 587254023 FTSZBPUAGFLMEG-UHFFFAOYSA-N 450.218 4.930 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1OCCC(=O)O 587349795 QOVCVERYSAKEBE-AHWVRZQESA-N 466.461 4.668 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCCC4=C1[C@@H](C1C(=O)CCCC1=O)c1ccccc1O4)[C@@H](C2)C3=O 587454810 YQCIPXMPEFIQNZ-HIYHBLTISA-N 470.521 4.734 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1Br)CC2=O 587456853 SOKILVXSPUGECU-INIZCTEOSA-N 451.313 4.840 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)c3cc(OC)c(OC)cc3N/C1=C/Cl)CC2=O 587459335 HULBFCUMCDCYEQ-GOWBIRFASA-N 486.952 4.691 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3cccnc3n1S(=O)(=O)c1ccccc1)CC2=O 587484976 IIMRBBGXXLCMBB-HSZRJFAPSA-N 462.527 4.638 0 1 JJAF COc1cc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Cl 587547852 VAWGLDHOIXXSPD-URXFXBBRSA-N 454.862 4.776 0 1 JJAF COc1ccc([C@]2(c3ccc(N)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587576342 GHPHZTOAPODLAD-NAKRPHOHSA-N 469.493 4.897 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587584074 VUPUPEUNKDXJKV-LBNVMWSVSA-N 473.525 4.732 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 587590110 QZDRQSJGWCXDGN-KCWPFWIISA-N 497.551 4.648 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc4ncccc34)c(=O)c3ccccc23)c(O)c1 587665087 LLBPWEJECGULSL-UHFFFAOYSA-N 464.525 4.852 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(I)n[nH]c3c2)N1 587735315 VQMTUEQCYJIMIX-VPTHRUTESA-N 486.126 4.693 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587745605 WZAHEOACTNJMQE-MCMMXHMISA-N 470.342 4.868 0 1 JJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587747460 QTDHTJJKJZOWOS-RZFZLAGVSA-N 451.339 4.849 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1 587839022 FQZNUZFFQWCIQI-QRQCRPRQSA-N 477.399 4.733 0 1 JJAF CCOC(=O)c1cccc([C@@]2(c3ccsc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962706192 WRHYYJJZORCOPN-REWPJTCUSA-N 493.478 4.974 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1c(-c2ccc3c(c2)OCO3)nc2sccn12 963060029 VZWGTHGQEOPZEF-QHCPKHFHSA-N 456.527 4.583 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1cc(F)c2[nH]ccc2c1 963068679 SBOXXLXFSURZQP-STWLZBDKSA-N 493.535 4.875 0 1 JJAF CC(C)(C)OC(=O)N1C=C[C@]2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963412609 DYKCPBXNRMKRRH-DWACAAAGSA-N 487.556 4.669 0 1 JJAF CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)Nc1ccccc1 1857539667 IIUOLRCNVOPQDW-QHCPKHFHSA-N 455.583 4.944 0 1 JJAF CCC[C@H](C)Nc1ncc2c(-c3cccc(N4CCN(C)CC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 1857649676 RKITWCYZEAAJLC-SSPYTLHUSA-N 476.669 4.927 0 1 JJAF CO[C@H]1O[C@@H]2C[C@H](Cc3ccccc3)C(=O)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 2178317143 KDELVSSYYHBYIJ-WGQNHBGJSA-N 488.580 4.703 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O 2356344950 GQQORDYSENBKGT-LENLALOCSA-N 474.679 4.937 0 1 JJAF COc1cc([C@H]2Oc3cc(OC)c4c(c3[C@H]2COC(C)=O)CCc2cc(O)ccc2-4)ccc1O 2356363424 JOKHEZXWZFBATR-NFQMXDRXSA-N 462.498 4.661 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](O)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 2356417832 NOYVDDIWMWHGKL-WAWRGUPKSA-N 474.682 4.931 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@@H]4[C@@H](O)CCC(C)C 2356764989 GNBPGBXYCBZDGY-LTMJQNCHSA-N 457.611 4.654 0 1 JJAF CSc1cccc(NC(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758499 KZWGYCYJRLQHFH-NQIIRXRSSA-N 469.607 4.823 0 1 JJAF CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776711 SIUNSZOBBDSRGY-QFIPXVFZSA-N 451.636 4.921 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1CO2 2022166 JCTHPKYFASULAO-QFIPXVFZSA-N 490.002 4.732 0 1 JJAF CCOc1cccc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCO)c1 2484578 HXWKANSYFAOIPR-UHFFFAOYSA-N 488.540 4.717 0 1 JJAF Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1 3942459 AZSCGFLVNBRMKE-UHFFFAOYSA-N 499.659 4.629 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204914 GUVFTZOTMZXVKL-QQKQFIJSSA-N 482.939 4.819 0 1 JJAF COc1ccccc1N1CCN(CCCCNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1 13526234 FDRALTFJSNMYQH-UHFFFAOYSA-N 470.057 4.879 0 1 JJAF O=C(NCc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1 13986007 HBVWYUAISGNBMH-UHFFFAOYSA-N 455.921 4.908 0 1 JJAF Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N5CCOCC5)c34)cc2C)cn1 29129793 SHUGRJASNGVPQD-FQEVSTJZSA-N 499.571 4.804 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3CO[C@@H](OC)[C@H]23)OCO4)cc(OC)c1O 31853174 SYASBYQWDNGWKR-AMKXIDDPSA-N 491.540 4.672 0 1 JJAF O=C(O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 36127102 RJAGYFWKFUIEGD-UHFFFAOYSA-N 459.481 4.561 0 1 JJAF CCCCCC[C@H](O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@H](C)CC 40447741 FGGZMWKYWUHDBI-KCSJKLDESA-N 499.737 4.539 0 1 JJAF CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)n(-c2ccnc3cc(Cl)ccc23)n1)C(=O)O 40872728 PEGYBOFPNDMHLK-NRFANRHFSA-N 462.937 4.970 0 1 JJAF COc1ccccc1N1CCN(CCCCOc2ccc([C@H]3CN4C=CSC4=N3)cc2)CC1 40872750 PTUNPPZTSHFJHC-HSZRJFAPSA-N 464.635 4.607 0 1 JJAF Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 42889001 ONHNSNLGKLENBX-SFHVURJKSA-N 464.896 4.518 0 1 JJAF CC(C)(C)c1ccc(CS[n+]2cc3ccccc3c(=O)n2Nc2ccc(Cl)nn2)cc1 49021217 PHNLDPHUDUFGLD-UHFFFAOYSA-O 452.991 4.602 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(Cl)cc2)cc1C 82191744 AVGZMQCVEZOZLG-UHFFFAOYSA-N 475.980 4.704 0 1 JJAF COc1cc(-c2ccc(C(=O)[C@@H](OC)c3ccc(-c4nnc(C)o4)cc3)o2)cc(OC)c1OC 95573909 PKKVPRNPWSTNEC-QHCPKHFHSA-N 464.474 4.901 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95586683 IPFGLNZEKYZGIT-XELDOGJXSA-N 479.661 4.558 0 1 JJAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C4CCCCC4)CC3)C2)c2cc(C(F)(F)F)ccc21 101448252 BPTIGDWWEZBMFT-XGAFWQRZSA-N 491.602 4.944 0 1 JJAF COc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3nc2O)c1 101636516 RTVLEAXHBFOWBS-XYGWBWBKSA-N 455.514 4.681 0 1 JJAF NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cccnc1)[C@H]1CCCc2cccnc21 103243102 KWHOMQOPKZXAAF-IZLXSDGUSA-N 455.650 4.522 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1 145648622 FGPFGNWDSPIDLZ-UHFFFAOYSA-N 491.594 4.872 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](C[C@@H](C)O)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C 169320052 JNKSPHGVQQBWCW-IZIQREEFSA-N 474.682 4.727 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169364803 MDSHXUNGGPYAOM-TYICSIHLSA-N 491.672 4.507 0 1 JJAF COCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695461 AENGQZHQZJXESW-DHIUTWEWSA-N 463.555 4.896 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)no1 169695777 RMOFAQKRCLUTJW-SFTDATJTSA-N 483.471 4.535 0 1 JJAF CC1(C)[C@H]2CC=C(CN3CCC(n4cc(O)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)[C@@H]1C2 169720350 VQPXUNRMEJNTAZ-UWJYYQICSA-N 461.528 4.993 0 1 JJAF CCCCCc1c(Oc2cc(OC)cc3c2C(=O)O[C@]3(O)CCCC)c(O)cc(O)c1C(=O)O 199421565 BWRBGHBJBQFFAW-RUZDIDTESA-N 474.506 4.835 0 1 JJAF O=c1ccc2cc(-c3nc4cc(S(=O)(=O)Nc5ccc(Cl)cc5)ccc4[nH]3)ccc2o1 586918651 PZPOJQZMYQMZHD-UHFFFAOYSA-N 451.891 4.791 0 1 JJAF Cc1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587179545 ZICHYJSXJMCJDJ-UHFFFAOYSA-N 460.056 4.748 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccc(C)cc1 587206842 OXEYCSQKHQYJNR-AWEZNQCLSA-N 456.262 4.952 0 1 JJAF CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587323667 MABHISGGEIURJN-QPPBQGQZSA-N 482.305 4.915 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOc3c(Br)cc(Br)cc31)O2 587371568 KVCWMLPBAGBFOL-GOSISDBHSA-N 453.130 4.745 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)(c1ccc(N3CCOCC3)cc1O)CC2=O 587475216 NECKWVYMZUSDGJ-LJAQVGFWSA-N 489.568 4.805 0 1 JJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)NC1CCN(Cc2ccccc2)CC1 587661370 OTXPBFQKASMJMZ-UHFFFAOYSA-N 472.589 4.590 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cnn2[C@@H]2CCCCO2)N1 587676548 FIWWQXJXCQOCPR-OVWKYPIYSA-N 473.184 4.870 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587715779 SKHYLGIIOGBOAE-WYRIXSBYSA-N 460.265 4.948 0 1 JJAF COC(=O)[C@]1(c2c(Cl)ccc(F)c2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587719716 LQJIFOFSADVZAW-ASCAZGACSA-N 465.121 4.985 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811557 WATZDTSHXWUIHU-YTEVENLXSA-N 450.348 4.728 0 1 JJAF COc1cccc([C@]2(C[C@H]3CC[C@@H](C(=O)O)C3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962631147 JBSYWIUMEJFSQA-ZQXKXVTRSA-N 453.579 4.723 0 1 JJAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962637136 KKJQTOXILJCVAO-CUBQBAPOSA-N 458.627 4.553 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(F)F)cc2)NCCc2cccc(-c3ccccc3)c21 962672476 YGFHGLAQWAWSDH-SANMLTNESA-N 451.469 4.742 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc(Br)s3)(C(F)(F)F)N12 962677320 ZQSJJUQSRMHPMJ-RBUKOAKNSA-N 485.325 4.963 0 1 JJAF CCOC(=O)CCCCCC[C@@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917419 GVMBUJLRXPLHCS-SQJMNOBHSA-N 463.496 4.850 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(F)c2F)c2ccsc2CCN1Cc1cccnc1 963002394 ZUPNVZNTLLJOAM-HSZRJFAPSA-N 464.484 4.955 0 1 JJAF Cn1ccnc1[C@]1(c2ccccc2Cl)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171788 BZPOYEYWXCYQJS-FOIQADDNSA-N 470.278 4.637 0 1 JJAF O=C(Nc1cccc(CN2CC[C@@H](C(=O)NC3CCCCC3)C2)c1)c1cccc(C(F)(F)F)n1 1772648963 DQXPNQLXLLPTHQ-GOSISDBHSA-N 474.527 4.624 0 1 JJAF CCS[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857535597 SGBVBDJKUMGLHZ-CEXWTWQISA-N 454.013 4.607 0 1 JJAF C/C=C/C(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1 1857746842 ZNDVHSAZMZFIFJ-GQCTYLIASA-N 462.575 4.918 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)C=Cc5ccccc5)[C@H]4CC1)[C@@H]32 2356495968 NUCTZCUWTKEPJD-DNEFNOKRSA-N 486.612 4.573 0 1 JJAF C[C@@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@H](O)C[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@]57CC[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O 2356529841 UIYLAWWWFYWOAN-NLZDTYMDSA-N 488.709 4.658 0 1 JJAF CC(C)[C@@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 2356859357 STPSGKIPCULXDW-ABEPENSOSA-N 491.713 4.619 0 1 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OCC)ccc1OC 767614 JIGWCSVLTURVPY-XTEPFMGCSA-N 488.584 4.943 0 1 JJAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 2493269 LMUXTSQRQGWLFY-SDUSCBPUSA-N 493.673 4.787 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@@H](C)CN(C)C 4212200 FFTMDPHSVCRMEK-GKCIPKSASA-N 456.400 4.668 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4296817 KYNYIVSGQQZZAA-QUURXOELSA-N 482.939 4.819 0 1 JJAF CSc1c([S@@](C)=O)[nH]c2cc(Br)c(Br)c(Br)c12 13449796 LLQFIYRWIPLTTL-KRWDZBQOSA-N 462.026 4.915 0 1 JJAF biogenic N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)cc3Cl)cc3c(O)cccc32)c1 13474309 HPTKLWGAXJIUCD-UHFFFAOYSA-N 481.383 4.959 0 1 JJAF CC(C)C(=O)Nc1nc(NC(=O)C(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 13474467 AJCYFMRRWMACNE-UHFFFAOYSA-N 454.534 4.943 0 1 JJAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Cl 13609695 LASFIFMJKOEHQE-QHCPKHFHSA-N 463.940 4.526 0 1 JJAF CCCN(C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC 27554698 IHLLICBOJJVCOZ-HXUWFJFHSA-N 459.030 4.797 0 1 JJAF O=C(/C=C/C=C/c1cccnc1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 27657205 OCWNSNIHFUNJPT-CUUDWAJESA-N 466.629 4.565 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28132520 HEQVZMNUPDVZKV-VWLOTQADSA-N 481.637 4.558 0 1 JJAF COc1ccc(F)c(CC2CCN(C3CCC4(CC3)OC(=O)c3c4ccc4c3OCCO4)CC2)c1 28345535 IQKZRRCOYZUDHR-UHFFFAOYSA-N 481.564 4.869 0 1 JJAF O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NCc1ccco1 28523767 CBNHBNWNTKQCFT-UHFFFAOYSA-N 459.377 4.988 0 1 JJAF COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1 29399575 KZFXLWQRBUARLB-DEOSSOPVSA-N 485.584 4.575 0 1 JJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)C[C@@H](C)C(F)(F)F)C1 36243024 DDZBRJBYGLTADL-XURIANOFSA-N 458.517 4.738 0 1 JJAF COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@@H]2CCO[C@H]12 38577881 JJQTYTQYXOULRB-UXPWSPDFSA-N 492.757 4.733 0 1 JJAF CN1CCC(C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)CC1 40401439 OLNLBOUAKHUUNL-QHCPKHFHSA-N 462.594 4.764 0 1 JJAF N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCOCC1 40404866 JUHYEZTWZCAEGZ-UHFFFAOYSA-N 498.370 4.551 0 1 JJAF CCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1 40429608 NAOXUXMOYDUMFJ-FQEVSTJZSA-N 473.592 4.809 0 1 JJAF CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21 40429798 KXDUTUNDKSYHNP-UHFFFAOYSA-N 460.615 4.795 0 1 JJAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccnc5ccccc45)cc3)c(F)c2)C(=O)O1 40847499 CORFMPQUDCDHJY-DEOSSOPVSA-N 498.558 4.792 0 1 JJAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2c(C)c(O)ccc2n1-c1ccccc1 43206831 LWFGTVRNQYOUHL-UHFFFAOYSA-N 457.549 4.728 0 1 JJAF in-vitro Cc1ccccc1NC(=S)NC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2C)c1 66105039 ICYCBUOOSPFYEU-UHFFFAOYSA-N 462.600 4.557 0 1 JJAF O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)NC1CCCCC1 66112244 BKKPPDAOWWNDRJ-UHFFFAOYSA-N 488.544 4.991 0 1 JJAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCCC1 71294646 HIXDUTDWWFEXTF-MUUNZHRXSA-N 474.557 4.526 0 1 JJAF CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C(F)(F)F)c2C)cc1 72181446 SPHSDWQWEHPJGB-OAQYLSRUSA-N 491.554 4.837 0 1 JJAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 73165817 RTAWHEKPAUEDLC-VWLOTQADSA-N 497.010 4.857 0 1 JJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F 95582227 UCIAQQIQKWYOLC-UHFFFAOYSA-N 481.893 4.520 0 1 JJAF O=c1c2c(SCc3ccccc3)nn(-c3ccccc3)c2nc2n(-c3ccccc3F)cnn12 103212605 WQFCBXSMBOMTTO-UHFFFAOYSA-N 468.517 4.651 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4c(F)cc(Cl)cc4F)c3)ncnc12 114346530 XIMDDGPXNVZCDH-UHFFFAOYSA-N 467.863 4.525 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3C)ncnc2cc1OC[C@H]1CN(C)CCO1 114821582 JRGYGHIKWBYTFJ-CQSZACIVSA-N 463.365 4.707 0 1 JJAF Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(C)CC2)sc2ccccc12 139302713 APOQHIKBILSJPC-UHFFFAOYSA-N 499.580 4.607 0 1 JJAF Cc1cccc(C)c1C(=O)N[C@@H](c1ccc(S(=O)(=O)CC2CC2)cc1)C12CCC(CC1)CN2C 141387525 CKKMZLAQPYMGKP-HTHCSZCSSA-N 480.674 4.833 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)nc2)cc1 143111656 VCPYVYMWDIXKGL-UHFFFAOYSA-N 464.465 4.622 0 1 JJAF COc1ccc(S(=O)(=O)c2cnc3cc(Cl)ccc3c2N2CCC(C)CC2)cc1OC 144142936 IQUMUYKVMNNIEV-UHFFFAOYSA-N 460.983 4.975 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@@](CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169716972 QYYQUWZYRSWCHX-OZXSUGGESA-N 470.635 4.579 0 1 JJAF Cc1cc2c(c3c4ccccc4n(COCC[Si](C)(C)C)c13)C(=N)N(CCN(C)C)C2=O 169857893 CCDKPEFVPZNNGS-UHFFFAOYSA-N 450.659 4.758 0 1 JJAF O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(O)cc2)nc1NC[C@H]1CCCO1 299852919 ZJCUHIIRMSQNBU-OAHLLOKOSA-N 457.893 4.562 0 1 JJAF O=C1N[C@]2(CCCC[C@@H]2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 474605842 GMCBLGFSNMWJPX-NAKRPHOHSA-N 495.067 4.891 0 1 JJAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)ccc12 586918989 UZPKTIJGZHHSCA-UHFFFAOYSA-N 480.464 4.884 0 1 JJAF CCCCCOc1cc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2cc1Br 586931457 CVRVSNMWNGOCHT-UHFFFAOYSA-N 496.427 4.724 0 1 JJAF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586981959 GIZIEVCVLIQFDY-MRXNPFEDSA-N 464.429 4.948 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(CCO)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587055202 KUEBKIUSHCWNTQ-OAQYLSRUSA-N 472.372 4.970 0 1 JJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2c(Cl)c(Br)cnc2[nH]1 587198399 IOBRRKXJJVJPEB-UHFFFAOYSA-N 456.731 4.900 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349529 YVFNLKWNGYQWIC-NJIBMQBXSA-N 489.543 4.714 0 1 JJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2cc(S(C)(=O)=O)c(O)nc2CC3)c1 587364766 HMWAPTYQEMPGTD-UHFFFAOYSA-N 472.522 4.926 0 1 JJAF COCc1cc(C)nc2oc([C@@]3(c4ccccc4)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c(N)c12 587434050 PTHXHAKQFVXKHY-WINIVTDRSA-N 456.498 4.565 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1 587698456 VKCQYEQMZHQFKL-PEBXRYMYSA-N 483.809 4.576 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1ccccc1N(CC(=O)O)c1ccccc12 587765164 BRTWIQWKHAXFTR-AWEZNQCLSA-N 467.338 4.950 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587770202 RAGKRMAIXHKYTN-SZUKKWSHSA-N 489.429 4.793 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587770589 DEUHBFJQCZLSSS-ZKHYOSDHSA-N 453.396 4.985 0 1 JJAF COc1ccc(Br)c(CC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c1N 587860973 HQBYBVDVFLSFRA-UHFFFAOYSA-N 484.272 4.814 0 1 JJAF COc1ccc2c(c1OC)[C@H]([C@@H]1[C@H](C)CN(C(=O)OC(C)(C)C)CC1(F)F)N(C)[C@@H](C)C2 962564520 HDCCBFWIIYDCHQ-VVVONTASSA-N 454.558 4.760 0 1 JJAF Cc1nc(-c2ccc(O)cc2)sc1[C@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630293 JRZQZVKRNVTHEU-QVKFZJNVSA-N 464.465 4.585 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(Cl)cc2)(c2ccccc2CN2CCC2)N1 962911156 YPJBZNZZOPHTIF-OZXSUGGESA-N 450.941 4.576 0 1 JJAF COc1ccc2c(c1OC)[C@](c1ccccc1)(c1ccncc1)N(C(=O)c1ccccc1N)CC2 963146967 YJRIELULJYQPOZ-LJAQVGFWSA-N 465.553 4.671 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)CCCC(=O)c1ccnc(Cl)c1 963153370 VQNPFDSSUZEMHY-OYHNWAKOSA-N 479.986 4.706 0 1 JJAF Cc1ccc([C@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1 963170631 BNZCFPGYOIQDTQ-GMAHTHKFSA-N 466.931 4.818 0 1 JJAF O=C(Nc1cn2nc(-c3cn(C4CC4)nc3-c3ccc(F)cc3)ccc2n1)c1cc(F)nc(F)c1 1772574819 ZIAIBKCSAFMMAV-UHFFFAOYSA-N 475.434 4.659 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC2(CC1)CC(O)C2 1772600434 CEHHVXZVNFTBAS-UHFFFAOYSA-N 457.452 4.818 0 1 JJAF O=C(NCCc1c[nH]c2ccccc12)c1cc2ccc(OCc3cccc(F)c3)cc2oc1=O 1772600899 RAAWXZAXUPYBBL-UHFFFAOYSA-N 456.473 4.965 0 1 JJAF COc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc5c(c4)OCO5)nn3)c2c1 1857541307 OHSCQGAONUEHSL-ONEGZZNKSA-N 453.502 4.588 0 1 JJAF COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)nn(-c3ccc(OC)cc3)c2N)cc1 1857649728 ICPOHLUWAGYHKS-UHFFFAOYSA-N 461.518 4.832 0 1 JJAF O=C(NS(=O)(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccccc1)c1cccs1 1857769879 NMQFTMHFODMFMW-LOSJGSFVSA-N 487.606 4.842 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@@H]2C(=O)C[C@H](c3ccoc3)[C@]21C 2356500670 ZOJHGLSXOIHSKS-HCUNMRMHSA-N 470.606 4.693 0 1 JJAF CC(=O)O[C@@H]1C=C[C@](C)(O)C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321 2356565809 LYHWACCLUSDGME-PSYPSNPVSA-N 477.645 4.767 0 1 JJAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c(CO)c2c1C(=O)O[C@H]2OC 2356812322 BTLCBTSWQKNQJY-HBBQOYBDSA-N 476.610 4.684 0 1 JJAF NC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(Oc4ccccc4)c2)O3)c1 61927650 XPTQQQBWTROBDF-DEOSSOPVSA-N 451.482 4.582 0 3 JJAF Cc1ccc([C@@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2137743 ADWOKPMKTHOHMP-QABMSTFYSA-N 481.571 4.890 0 1 JJAF biogenic CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4310317 CZZKXBANNZEWKP-FPOVZHCZSA-N 452.357 4.682 0 1 JJAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1 26290008 QVMHJEMXOMVPMJ-UHFFFAOYSA-N 496.655 4.865 0 1 JJAF Cc1ccc(NC(=O)N2CCC(N3CCCC3)CC2)cc1Nc1nccc(-c2cccnc2)n1 28388410 RBAWEMNGBVBFQE-UHFFFAOYSA-N 457.582 4.683 0 1 JJAF NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 38472583 FGMVKWMJGWYITH-UHFFFAOYSA-N 478.886 4.921 0 1 JJAF c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1 45366605 RSNKOWWMJJDWRX-UHFFFAOYSA-N 450.546 4.502 0 1 JJAF O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 45506581 MKHSUBPUHSIMQZ-UHFFFAOYSA-N 495.549 4.808 0 1 JJAF in-vitro Cc1ccc(-c2nn(CCN3CCN(c4ccccc4OC(C)C)CC3)c(=O)c3ccccc23)cc1 53268200 XXKFQBPBPVBDGL-UHFFFAOYSA-N 482.628 4.981 0 1 JJAF Cc1ncsc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cncs2)CC1 72103358 OCQMBBAPDJJMDS-SFHVURJKSA-N 466.554 4.911 0 1 JJAF CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC 84596737 LQNNUQKZSZVOBC-UHFFFAOYSA-N 491.548 4.613 0 1 JJAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@@H]1CCC2 101157207 MWIHVEWWSLNWOC-VXKWHMMOSA-N 482.522 4.530 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)nc31)[C@@H]1CC[C@H](C2)N1 113220505 XIQLUZUSNRGLCE-UZLBHIALSA-N 481.383 4.959 0 1 JJAF O=C(N[C@@H](c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1 146784494 VTYQURZUYOUAOK-SANMLTNESA-N 452.558 4.948 0 1 JJAF O=C1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1Cl 220310689 HVCSBESCTQXUPM-UHFFFAOYSA-N 489.884 4.673 0 1 JJAF COc1cc(-c2cccc(F)c2)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nncs3)ccc12 225110416 HZGFCDOOPLGPOD-UHFFFAOYSA-N 493.545 4.764 0 1 JJAF COc1cc2c(cc1OC)[C@@H](Cc1ccc(F)c(F)c1)N(CC(=O)N[C@H]1CCc3ccccc31)CC2 253670902 BHSJTVPIBONPNY-IZZNHLLZSA-N 492.566 4.928 0 1 JJAF CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 261153742 PLAPJTQAKKRSBQ-AQYVVDRMSA-N 453.627 4.546 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C[C@@H](O)CSc1ccc(F)cc1)CC2 299814794 FSESYEMXAXXWSH-QFQXNSOFSA-N 453.579 4.944 0 1 JJAF O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)c(F)c1)c1nnc(Nc2cc(F)c(F)cc2F)o1 299847717 NYWZECIITKJGMY-KLPPZKSPSA-N 494.401 4.644 0 1 JJAF CC(=O)Nc1cccc2nc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)[nH]c12 473137059 WIQIUVJQEPDJLS-CHAGWJKLSA-N 486.503 4.838 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586939260 SLMROKBXICIWIE-HNNXBMFYSA-N 482.862 4.941 0 1 JJAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(OCc3ccccc3)cc2[nH]1 586945587 JAYPFXGFORPYDQ-UHFFFAOYSA-N 465.556 4.942 0 1 JJAF CC(C)CCOc1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586963036 XBLMZYJQUPRWIM-SNVBAGLBSA-N 452.378 4.681 0 1 JJAF CSc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586978320 ODDKHINSGSEJAL-LBPRGKRZSA-N 457.191 4.758 0 1 JJAF O=C(Nc1nc(Cc2nc3ccc(I)cc3[nH]2)cs1)c1cccs1 587019336 KRTQACXDXIKSOA-UHFFFAOYSA-N 466.329 4.529 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(Br)ccnc3[nH]2)c1 587050262 XDYQXEZEKQVILC-UHFFFAOYSA-N 464.751 4.684 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc(OC)c(C(=O)OC)cc4[nH]3)nc2n1 587114827 JGDPOQXLVFTEEA-UHFFFAOYSA-N 479.484 4.824 0 1 JJAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351139 ICIHVTJCHCNQSY-FUFSCUOVSA-N 498.462 4.804 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(I)cc1)([C@H]1CCCO1)CC2=O 587469715 CAWHMTLWIIHUTD-IRLDBZIGSA-N 478.326 4.989 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1O)CC2=O 587473616 AAQWNJXUIJDIAB-XMMPIXPASA-N 482.577 4.814 0 1 JJAF CC(=O)Oc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587537996 CJMUNMMVCWCDQI-KNQAVFIVSA-N 455.260 4.783 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546960 KLIVVOYHWYKWOE-SIKLNZKXSA-N 478.444 4.605 0 1 JJAF COCOc1ccccc1[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584466 AHUCZJUYCNITQG-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF CCOC(=O)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1NC(=O)OCc1ccccc1 587623533 VLJUOKICNQJCNI-UHFFFAOYSA-N 471.311 4.661 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc4cc[nH]c34)c(=O)c3ccccc23)c(O)c1 587668090 ZKXPUUKTTOPZNV-UHFFFAOYSA-N 452.514 4.785 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(Br)co3)c(=O)c3ccccc23)cc1OCC 587668122 AMCOMILQGUWBBJ-UHFFFAOYSA-N 483.318 4.905 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c(I)n[nH]c23)N1 587731170 HPQYJDFEPFQMSA-GLEZIHRCSA-N 486.126 4.693 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCOCC2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587751710 YTESCYWQLOUROD-SOHPYSCWSA-N 471.411 4.658 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3noc(CN4CCCC4)n3)cc2)N1 587764979 HWFZNPAKZVHKHD-FPTDNZKUSA-N 471.374 4.858 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc(Br)cn2ccnc12 587864091 KUTDKMXSVNWKQT-UHFFFAOYSA-N 452.234 4.762 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(-c4cc(O)cc(OC)c4)c3)[nH]c2c1 587930573 DGVCESJWPCKGMK-UHFFFAOYSA-N 451.548 4.642 0 1 JJAF CC[C@H](C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010083 PLCIEIPHKKZFQF-QHCPKHFHSA-N 459.682 4.809 0 1 JJAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(C)cn4)cc32)c1C 653682387 GUYSQYVWJWTFOT-JCMHNJIXSA-N 471.605 4.566 0 1 JJAF CCOc1ccc2c(-c3nc4ccc(N5CCN(C)CC5)nn4c3-c3ccncc3)cccc2c1 653749414 RVTKFEDCJXYAJV-UHFFFAOYSA-N 464.573 4.762 0 1 JJAF COc1ccc([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1CSc1nncn1C 962394841 BRUVXLVRCVSVDD-VWLOTQADSA-N 479.675 4.838 0 1 JJAF CC(=O)Nc1cccc(C(=O)C[C@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962643830 WLTHVQXWUHOGHG-LITSAYRRSA-N 453.586 4.880 0 1 JJAF CCOC(=O)C[C@@]1(Cc2cc(C)cc(C)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926875 NOZLGFFUEUIKTJ-LITSAYRRSA-N 489.568 4.791 0 1 JJAF Cc1ccc([C@]2(CCn3cncn3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962960386 UJICMKGFDKMGQU-DEOSSOPVSA-N 456.512 4.591 0 1 JJAF Cc1ccccc1-c1nc2ccccn2c1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969209 PWWLUBFUTMAHFC-VGOFRKELSA-N 453.876 4.930 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1cnc(-c3cccnc3)s1)N(C(=O)c1ccccc1N)CC2 963156392 IPNGSXDJBCLYAR-HHHXNRCGSA-N 486.597 4.767 0 1 JJAF COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N([C@H]1CC[C@H](O)CC1)C2=O 1772628861 DKZAVKJTJZOTNQ-SPEDKVCISA-N 496.011 4.619 0 1 JJAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2cccc(Br)c2)C(=O)OC)cc1 1772646627 VFEZWLGFXNUNDX-KSFYIVLOSA-N 462.384 4.837 0 1 JJAF O=C1S/C(=C\c2ccc(F)cc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 1857563616 GGONSABCJRLUCR-BKUYFWCQSA-N 457.490 4.909 0 1 JJAF CCOC(=O)CCCCCN1CCc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCCO3 1857632556 MAJPQUBZUDBDOI-HHHXNRCGSA-N 499.604 4.555 0 1 JJAF O=C(NC[C@H](Cc1ccc(F)cc1)N1CCC2(CC1)COC2)C1(c2ccc(F)cc2)CCCC1 1857758631 WEPCSTDZJUIXJH-VWLOTQADSA-N 468.588 4.617 0 1 JJAF CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)[C@H](C)C4)ccc21 1911577418 KIRSCSRKCDRCNG-CJAUYULYSA-N 482.584 4.953 0 1 JJAF COc1cc(Nc2nc(Nc3ccc(Br)cc3)nnc2Cl)cc(OC)c1OC 1911586104 RXBVJTKCLPXGLR-UHFFFAOYSA-N 466.723 4.801 0 1 JJAF CC1=C[C@H]2[C@H](CC[C@@H](C)[C@H]2O)[C@]2(C)C(=O)O[C@H](C)CCCC=C(C(=O)O)[C@H](O)[C@@H](C)C=CC=C[C@@H]12 2356628236 LWPAZPOZBPFAAE-SQSVHZMVSA-N 486.649 4.828 0 1 JJAF COCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC 8762998 LUWZAXFBQLURPT-UHFFFAOYSA-N 475.389 4.659 0 3 JJAF Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)c(F)cc3C(=O)N12 61959455 VNDROHPXCPOVSL-LFMILOHOSA-N 460.480 4.974 0 3 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296502 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CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Cl)c1OCC(=O)N(C)C 587499242 SAYNVRSWCGXXTJ-NRFANRHFSA-N 457.954 4.791 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Cl)cc(Br)cc12 587539179 DHDHDMHYPUKDAG-IIBYNOLFSA-N 472.678 4.617 0 1 JJAF CCOC(=O)[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542769 BDNNQWKWHBYJNJ-AUSIDOKSSA-N 458.388 4.831 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589447 OSPDURBJNMXTSA-PXDATVDWSA-N 459.454 4.762 0 1 JJAF O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587653646 CPSZLQCBOYXFDD-UHFFFAOYSA-N 473.945 4.730 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587677245 HKINRLVDFRBPNF-UGZDLDLSSA-N 468.164 4.643 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc(Br)cnc2Br)N1 587678435 CFUISXMTPRRCQJ-SREIQFSDSA-N 479.973 4.527 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2(c3cccc(Br)c3)COC2)N1 587680483 OLWGGZTXBNKTEB-ADLMAVQZSA-N 455.165 4.894 0 1 JJAF COc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Cl 587697044 VXNOBAPIZAVTJA-YBTHPKLGSA-N 456.739 4.893 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c(cc(F)cc32)CC[C@H]1C 587736885 XFLGVFFLPAQZBP-MNDBLIDSSA-N 475.333 4.628 0 1 JJAF CCOC(=O)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1C(=O)OC(C)(C)C 587751706 AMFWYMPHZWLTEA-BUXKBTBVSA-N 481.362 4.973 0 1 JJAF CC[C@@H]1[C@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587761519 PNHDTNWAUPAZGU-OEBNWMLRSA-N 499.421 4.526 0 1 JJAF Cc1cc2c(nc1[C@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)OCCN2C(=O)C(C)(C)C 587774164 MYYJLOPZXQMFGV-RBZFPXEDSA-N 476.390 4.687 0 1 JJAF Cc1ccc(C[n+]2c(C)n(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c3ccccc32)cc1 653785935 QYXCZXVEKNIJRG-KYJUHHDHSA-N 465.621 4.560 0 1 JJAF CC(C)(O)c1ccc(N[C@@H]2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653818649 PJZWIRDRRBYMKP-JOCHJYFZSA-N 453.590 4.924 0 1 JJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c(F)ccc(Br)c2F)N1 962707370 PRJVCHCNXCAVAX-IUODEOHRSA-N 454.164 4.574 0 1 JJAF CN(CCOc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1)c1cnccn1 962962713 UFYCASKBANXISH-VWLOTQADSA-N 498.549 4.751 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C 963035296 MXOOXQCYKVAAAP-QHCPKHFHSA-N 453.468 4.561 0 1 JJAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccccn1)[C@]1(C2)c2ccc(F)cc2C[C@H]2CCCN21 963114209 SHLSNSBWWJCUPH-VTJBORKSSA-N 469.626 4.705 0 1 JJAF CC(C)(C[C@@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)O 963185400 RIXCCPJGIHKNNG-UTKZUKDTSA-N 491.840 4.980 0 1 JJAF COc1ccc2c(c1OC)[C@H](CCC(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963806888 HLJGCIQDGGBNGA-SFHVURJKSA-N 460.452 4.836 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3c(C)cccc3Cl)cc2[nH]1 1772598425 ZMXKFWJNZDKFLO-DEOSSOPVSA-N 462.893 4.557 0 1 JJAF CN(C)[C@@H]1CCN(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1 1857617504 PUYAVUFSDFVGJW-MRXNPFEDSA-N 450.961 4.584 0 1 JJAF Cc1noc(C)c1-c1nn(Cc2ccc(C(=O)NC3CCCCC3)cc2)c(=O)c2ccccc12 1857642835 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2356872231 YQOGXRIDJTUAAX-GIGWZHCTSA-N 490.600 4.643 0 1 JJAF CC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O 100547021 GURJAQKXAUKTQZ-ILBGXUMGSA-N 488.494 4.629 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCc1ccc(F)cc1 770749 KCXQKXJXEXFFIJ-AOYPEHQESA-N 462.521 4.684 0 1 JJAF COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 2492612 BLPHLJDYFRFJHX-AREMUKBSSA-N 492.616 4.743 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055677 WSMGRXGQJWDOHK-RCLSDMTESA-N 451.325 4.644 0 1 JJAF CCOc1ccc(CO[C@@H]2[C@@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 4201918 XUIUVPHHFKBKNF-ZLFMQQKDSA-N 474.594 4.847 0 1 JJAF CC(C)c1nc2cc(-c3ccccc3)nn2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13889359 CWAJRBWTAQUKPD-ITWZMISCSA-N 489.547 4.926 0 1 JJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)c(F)c4)c3)cc12 14961683 MAWDKPLREVVLBP-KRWDZBQOSA-N 455.331 4.784 0 1 JJAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(C)c3)N2C1=O 16043130 KDQBECTZSHVIBI-ILBGXUMGSA-N 465.509 4.746 0 1 JJAF biogenic COc1ccccc1CC1CCN(C2CCC3(CC2)OC(=O)c2c3ccc3c2OCCO3)CC1 28371604 UOARBSABQQAARC-UHFFFAOYSA-N 463.574 4.729 0 1 JJAF FC(F)(F)c1ccc(Cl)cc1CN1CCNc2ncc(-c3ccnc(N4CCNCC4)c3)cc21 43176711 AHZCYZMNFBGXAC-UHFFFAOYSA-N 488.945 4.658 0 1 JJAF in-vitro CC[C@H](COC)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1 72125021 FWUKFDFVJVECDH-JOCHJYFZSA-N 453.489 4.533 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(C)C 82082463 BCSLSESUTSNMFQ-JOCHJYFZSA-N 473.687 4.660 0 1 JJAF COc1cc2nc(NCCCOC(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82136570 PHFYHGKVBFWMAO-UHFFFAOYSA-N 493.652 4.951 0 1 JJAF Cc1ccccc1CNc1ncnc2c1nc(CC(C)C)n2CCCCOC(=O)C(F)(F)F 82180361 QNEHQTJUBQHIFV-UHFFFAOYSA-N 463.504 4.831 0 1 JJAF Cc1ccc(CN(CCCOc2ccccc2)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 84709224 KHBPQXIYHFBERR-NDEPHWFRSA-N 492.570 4.724 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2C)cc1N1C[C@H](C)N[C@H](C)C1 95598570 JVCBXFDRHCRLIR-HDICACEKSA-N 471.648 4.720 0 1 JJAF O=C1c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 96907774 MIHVNJKXSSFYCY-UHFFFAOYSA-N 471.358 4.930 0 1 JJAF O=C(NCCCCNC(=O)c1cc2c3ccccc3nc-2c[nH]1)c1cc2c3ccccc3nc-2c[nH]1 100916942 RFBGLMWVBNSWPN-UHFFFAOYSA-N 476.540 4.589 0 1 JJAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)no1 103250340 ODJPNYSNPOIXEY-UHFFFAOYSA-N 454.335 4.662 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C)CCCO1 114820973 ZWRRWHLGGOBSMY-HNNXBMFYSA-N 463.365 4.788 0 1 JJAF C=CC(=O)NCc1cccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1 200013291 JIWRCYOQVFXIOQ-UHFFFAOYSA-N 464.529 4.645 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)/C=C/c1ccc(F)cc1 217894075 NRJXRVGMJSONCW-XMGLVOBQSA-N 472.925 4.587 0 1 JJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccccc4OC)CC3)cc2)c1 299832726 KHMKQRBSBUIGIN-UHFFFAOYSA-N 462.590 4.656 0 1 JJAF Cc1ccc2c3c(c4c(nc13)CC(=O)[C@@H](n1cncn1)[C@H]4c1ccccc1)-c1ccccc1C2=O 587096121 DNPNBWUPQSLPLG-NEKDWFFYSA-N 456.505 4.845 0 1 JJAF COC(=O)c1ccc2nc([C@@H]3C[C@H](Oc4ccc(F)c(Cl)c4)CN3C(=O)OC(C)(C)C)[nH]c2n1 587142263 QKSJQENPQNXHBR-UGSOOPFHSA-N 490.919 4.667 0 1 JJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587164574 WVQPHLLFZRYPKD-NRFANRHFSA-N 458.946 4.807 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cccc(Br)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238558 DHNCHAXMLBOHIP-SAZGQGMLSA-N 450.377 4.880 0 1 JJAF CC(=O)Nc1sc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1C(=O)O 587371214 BKQOBCATSQAKTK-YADARESESA-N 469.490 4.832 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C([C@H]4OCCc5cc(OC)c(OC)cc54)=COc4ccccc41)[C@@H](C2)C3=O 587454648 VHUXFLDFALIZBU-MYFQQKMJSA-N 498.531 4.946 0 1 JJAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587702694 FLDRZWYQAIDTFL-YBTHPKLGSA-N 490.291 4.905 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587768301 UIZWVBOMOARYFA-TWWFPWMWSA-N 458.375 4.533 0 1 JJAF Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C)CC3)nc12 587791538 FOMQMDGLHNKAGA-KSFYIVLOSA-N 499.428 4.764 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cn(CC)c2nc(C)ccc2c1=O 587859634 KFSKGBDJOJPUSX-UHFFFAOYSA-N 471.344 4.982 0 1 JJAF COc1ccc(/C=C/Cc2nc3c(Br)cnc(Br)c3[nH]2)c(OC)c1 587929291 MFIRGCBJXOULLO-ONEGZZNKSA-N 453.134 4.756 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(CN2CCN(C)CC2)cc1)C1CCCCC1 963605618 GSQAEZLRONVLJW-RCRUUEGKSA-N 477.693 4.809 0 1 JJAF Cc1cccc(-c2ccc3c(c2)c(F)nn3-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c1 1772572338 WAOMUMKXJLIDIK-UHFFFAOYSA-N 475.904 4.622 0 1 JJAF COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1ccc2ccccc2c1 1857553586 QNUXFMXHHDMGCJ-UHFFFAOYSA-N 474.542 4.697 0 1 JJAF COc1ccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(F)(F)F)cc3)nn2)c(OC)c1 1857570339 XNBGQKBCMQTDSW-UHFFFAOYSA-N 489.475 4.803 0 1 JJAF Cc1c(NC(=O)c2noc3c2CCc2cc(CC(C)C)ccc2-3)c(=O)n(-c2ccccc2)n1C 1857587219 KGEQMSKCIPCGEB-UHFFFAOYSA-N 456.546 4.689 0 1 JJAF COc1cc([C@H]2Oc3cc(OC)c4c(c3[C@@H]2COC(C)=O)CCc2cc(O)ccc2-4)ccc1O 2356363422 JOKHEZXWZFBATR-CCLHPLFOSA-N 462.498 4.661 0 1 JJAF COC(=O)CCC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(COC(C)=O)C[C@@H](O)C[C@]12C 2356408760 OFRHCKMYTFSSTQ-IHCLGANWSA-N 478.626 4.522 0 1 JJAF CC(=CCCC(C)=CCO[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O)CCC=C(C)CCC=C(C)C(=O)O 2356517333 GGBZDYXEXJJNIW-GGAORHGYSA-N 494.581 4.842 0 1 JJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356790428 FOGMBFNGZYWDLG-YKARVYRHSA-N 462.715 4.793 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 767261 SLVDJWWWYSQFMU-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)c(OC)c1OC 774627 FWALZEGVJPRMSU-KDOFPFPSSA-N 488.968 4.825 0 1 JJAF CCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)c(=O)n2Cc1ccccc1OC 841061 RXPUBDXFISMVEU-UHFFFAOYSA-N 473.481 4.551 0 1 JJAF Cc1cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc(C(F)(F)F)c1 3831883 KGJMNJQHRNGVAG-UHFFFAOYSA-N 480.490 4.936 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4c(Cl)cccc43)C(F)(F)F)cc12 3986257 AFAYAMYPKWRICU-MCMMXHMISA-N 480.870 4.892 0 1 JJAF COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1 3987598 KRZIEFJSNCXYLE-UHFFFAOYSA-N 451.542 4.597 0 1 JJAF COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(C(=O)N3CCCC3)cc2)C(=O)O)cc1 13439262 QSIIGWQGDUQSFE-QHCPKHFHSA-N 474.557 4.715 0 1 JJAF CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1 28124121 ZVLWOQFBOPCPAM-SXOMAYOGSA-N 471.601 4.950 0 1 JJAF C1CCN(P2(N3CCCC3)=N[P@@](N3CCCC3)(N3CC3)=N[P@](N3CCCC3)(N3CC3)=N2)C1 28764014 ZIKSBLMRSHFIMU-ROJLCIKYSA-N 499.525 4.853 0 1 JJAF CCCCN(CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 28827407 WOOMNCKEYUWJFD-FQEVSTJZSA-N 466.598 4.509 0 1 JJAF COc1ccc([C@H]2/C=C/CN(C(=O)C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961585 MFZZBTLOTUHUHA-JLEGMICCSA-N 450.554 4.883 0 1 JJAF CCOC(=O)CCc1c(/C=C/c2ccc(O)c(OC)c2)noc1/C=C/c1ccc(O)c(OC)c1 40395448 ZCFLCCMHSHIFMT-GWFOKRHJSA-N 465.502 4.940 0 1 JJAF COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1 40409172 NRDFOMRXSXXTEM-NSCUHMNNSA-N 470.932 4.606 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@H](N3CCCC3)[C@H]1CN2Cc1ccccc1 49087540 PTOAIOGDLYUSHV-GVXSCFBNSA-N 472.460 4.876 0 1 JJAF Cc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(-c3nnn[nH]3)nc2)sc2ccccc12 59069158 CKRWDLPRKFYUHY-UHFFFAOYSA-N 496.540 4.713 0 1 JJAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc2ccccc2c1 64548723 WEHATLNVCDNGPH-UHFFFAOYSA-N 469.566 4.615 0 1 JJAF N=C(N)Nc1ccc(CN2C(=O)[C@H](Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)cc1 66099148 WPFICCHQTCSBRN-SANMLTNESA-N 473.580 4.987 0 1 JJAF COc1cc2c(cc1OC)[C@H]1O[C@@](c3ccsc3)(C2)Oc2c1c(=O)oc1ccc(F)cc21 66113877 HIHJVXIFNAYLGQ-QPPBQGQZSA-N 452.459 4.918 0 1 JJAF O=S(=O)(NCc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl 72108639 TZXDAEBNHNIOHN-UHFFFAOYSA-N 453.395 4.952 0 1 JJAF COc1cc2nc(NCCCN(C)c3ccccc3)nc(NCCCOC(C)C)c2cc1OC 82129453 KLAJZMSCEGNZDI-UHFFFAOYSA-N 467.614 4.812 0 1 JJAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82143295 SXFSKDCVJUHYSX-UHFFFAOYSA-N 470.614 4.572 0 1 JJAF COc1cc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2CCN2CCCCC2)ccc1O 82181085 DPZNYNSTCUVFST-UHFFFAOYSA-N 493.011 4.959 0 1 JJAF Oc1cccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2CCN2CCCCC2)c1 82184839 VZSRDBIZGQOUAE-UHFFFAOYSA-N 462.985 4.950 0 1 JJAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N2 82205777 MDQAWPDMEHNXHD-QZTJIDSGSA-N 477.417 4.948 0 1 JJAF C[C@@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211417 SQCAXNWKRKBPST-CYBMUJFWSA-N 471.344 4.710 0 1 JJAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675638 VHAZZXZDVYBBQV-VTZPFEBOSA-N 495.526 4.691 0 1 JJAF COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(C[C@@H]4C[C@H]4c4ccccc4)C[C@@H]3C(=O)O)c2c1 96910194 KNGSADMORRGIPY-MQGYNALQSA-N 474.601 4.883 0 1 JJAF CN1C(=O)[C@@]2(CCc3cc(N)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929185 XDRCQCODBBMWEN-DEOSSOPVSA-N 451.448 4.813 0 1 JJAF COCC1=Nc2nc3ccccc3n2[C@@H](c2cc(Br)ccc2OC)/C1=C(/O)OC 103538887 RDSBEUPAQXUJHJ-HQMFNGAOSA-N 458.312 4.545 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)CC2CC2)NC(=O)[C@@H](C)c2ccccc2)cc1 144842829 ZIEIEBQYJDNZHT-YDNHHRFVSA-N 479.665 4.706 0 1 JJAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5cc(O)ccc5c4)c3)cc2C1 167953066 OLAVMFTZVHJTDI-UHFFFAOYSA-N 465.553 4.716 0 1 JJAF OCc1ccc(-c2nnc(SCCCN3CCC(c4noc5cc(F)ccc45)CC3)o2)cc1 219888269 WLENIHIIUXPWCA-UHFFFAOYSA-N 468.554 4.871 0 1 JJAF CC1=C[C@](C)(O)[C@H](C)O[C@@H]1/C(C)=C/C=C/C=C/C=C/C=C/[C@]1(C)[C@H](C)C(=O)O[C@@H]1[C@H](C)C(=O)O 255277491 WOZGFQDYQZKOGP-LKTHBOLQSA-N 470.606 4.931 0 1 JJAF COC(=O)c1cccc(Nc2cc(C)c3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)c1 261189537 YORBTCPRNQJLJN-UHFFFAOYSA-N 456.502 4.925 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299878894 JXSNVOIEHZQQNU-BFLUCZKCSA-N 487.987 4.884 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3cccnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011581 STQIURUXXYZWDL-UQIHICMWSA-N 461.947 4.588 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc5ncccc5c4[nH]3)ccc2s1 587032872 CGQAXIRAGVAWJT-UHFFFAOYSA-N 460.515 4.658 0 1 JJAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cc6cn[nH]c6cc5[nH]4)(C3)C1)C2 587088264 KOIGXKRPUHZAGZ-XMKFMKOASA-N 469.376 4.841 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cncc(Cl)c5[nH]4)c3n2)cnn1C 587130558 VLRLSFNNRTUQQJ-UHFFFAOYSA-N 468.899 4.928 0 1 JJAF Nc1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)ccc1F 587139718 RITIBNZGXZLCGL-UHFFFAOYSA-N 450.417 4.771 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351549 UYDOPMGGYNZTSO-NAKRPHOHSA-N 492.499 4.705 0 1 JJAF COc1cc([C@]2(Cc3nc4ccccc4n3C)CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC 587389775 JUQOKOTYHUQZDC-MUUNZHRXSA-N 487.556 4.593 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c(OC)c1OC 587537439 FLAQQUNHTIPDJR-LAUBAEHRSA-N 487.302 4.883 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1cc(Br)ccc1NC21CC1 587538553 BECQPJUBFZKRPO-AUSIDOKSSA-N 450.288 4.970 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)no1 587577146 JCPJADVGNCGSCD-BKMJKUGQSA-N 456.454 4.818 0 1 JJAF COC(=O)c1cc(Br)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587676799 FVINDGHZCCMEFJ-XYZCENFISA-N 457.137 4.761 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587740835 FSOLRQJHUOKYQD-LAJNKCICSA-N 450.352 4.550 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)N1 587850661 RJWUWFWTUQTKMB-WHEQGISXSA-N 475.383 4.677 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cnn1-c1cccc(Cl)c1 962622117 AZURSYCJLUCKIQ-TZIWHRDSSA-N 465.859 4.595 0 1 JJAF COc1ccc(N2C=C[C@@]3(c4ccsc4CCN3C(N)=O)[C@H](Cc3ccc(Cl)cc3)C2=O)cc1 962710444 LYUJSSGHYUYPQN-ATIYNZHBSA-N 494.016 4.962 0 1 JJAF COc1ccc([C@H]2C[C@]3(CCO2)N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)cc1 962925066 XUBQIGZQKXGYJI-WEWMWRJBSA-N 461.514 4.539 0 1 JJAF Cc1ccc([C@]2(c3ccccc3CN3CCC3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1C 963018977 DBZLZISSYJCAIJ-WVXBCFDCSA-N 451.614 4.854 0 1 JJAF COc1cccc([C@@]2(CCCC3OCC(C)(C)CO3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963024187 MJNYHGQUQMLXRI-WHLCRQNOSA-N 464.606 4.562 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@]1(c2ccccc2)c2c(F)cccc2C[C@H]2CCCN21 963112504 TVBVAECEWQCXFQ-LYZGTLIUSA-N 458.533 4.640 0 1 JJAF NCCc1ccc([C@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1 963173298 KVDQVANRZDBJQO-DENIHFKCSA-N 480.939 4.812 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CC[C@]1(C3)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179621 MMLKYLVONIJQKR-SIKLNZKXSA-N 464.871 4.832 0 1 JJAF C[C@@H]1Cc2cc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc2O1 963412626 FBBNIYMQLJMKJB-DLWYOUKJSA-N 452.510 4.732 0 1 JJAF COC(=O)[C@@H]1CC[C@@]2(CC1(C)C)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963841932 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CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@@H](NC)[C@@H]2O)CC=C1C 2356613768 YELQROVKNIJYSH-CRUKWTKUSA-N 487.681 4.658 0 1 JJAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5cccc(Cl)c54)c3=O)C[C@@H]21 13807882 ZIVFAPRHMPCVDA-WMLDXEAASA-N 482.005 4.641 0 1 JJAF COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1 14971599 IWUJMASENWQWSW-QFIPXVFZSA-N 482.556 4.733 0 1 JJAF CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1C 20115828 WKIPITWCGDNMDT-ROUUACIJSA-N 484.618 4.737 0 1 JJAF CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21 29130805 WQARBORFSIXRPF-UHFFFAOYSA-N 494.527 4.602 0 1 JJAF CCC(=O)[C@@H]1[C@@H](c2ccc3c(I)c(OC)ccc3c2)C[C@@H]2CC[C@H]1N2C 29326723 SEXMPSRXTAKRNW-NWUWZPLHSA-N 463.359 4.998 0 1 JJAF CC(=O)N[C@@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 36351765 HAEBQPAGVYKXCG-OAQYLSRUSA-N 470.495 4.540 0 1 JJAF CC(C)NC(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 40872513 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IRDYEDPIVNRMDN-MRXNPFEDSA-N 451.398 4.561 0 1 JJAF CC(C)N(Cc1ccc(CCC(=O)O)cc1)C(=O)c1ccc(CNC(=O)c2ccccc2)cc1 96924363 KSHBLSKNGNCNKR-UHFFFAOYSA-N 458.558 4.685 0 1 JJAF O=C1c2cc(NCCN3CCOCC3)ccc2COc2cc(Oc3ccc(F)cc3F)ccc21 103273311 MPTBPXHWEJWNNL-UHFFFAOYSA-N 466.484 4.625 0 1 JJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1OC 104075660 ABDUOIKANFUGRB-GAJHUEQPSA-N 455.551 4.870 0 1 JJAF CCCCCCN1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1 169304973 VLPACNRTSSGURT-PFBJBMPXSA-N 492.620 4.573 0 1 JJAF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl 169729861 FIRZGGSSIZRSGF-PMACEKPBSA-N 465.333 4.986 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(O[C@H]4C[C@@H](C)CN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204428883 NYWGQXVHFVIWQA-NQIIRXRSSA-N 464.614 4.588 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)cc(F)c1F 220382039 KKFGLZZDCGSABU-FQEVSTJZSA-N 495.885 4.551 0 1 JJAF O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1 299841168 YIGXUZJWVOKKIO-MXVIHJGJSA-N 489.601 4.764 0 1 JJAF CC1(C)[C@@H]2CC[C@H](CNc3nc(NCCc4c[nH]cn4)nc(NCc4cc(F)ccc4F)n3)[C@H]1C2 299858831 UNBBWBMCYXKCJT-WRWLIDTKSA-N 482.583 4.624 0 1 JJAF COc1ccc(C[C@@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OCc1ccccc1 473128028 XYYLERNELNRTJI-LJQANCHMSA-N 464.514 4.734 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2c1 587031378 NHGLWTTVTIOERF-UHFFFAOYSA-N 479.425 4.868 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(Cl)ncnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587054786 IVGBSOZGXXQLBE-CQSZACIVSA-N 464.740 4.878 0 1 JJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(I)cc2[nH]1 587112118 GYVCPQPLLZRLMI-QGZVFWFLSA-N 473.236 4.586 0 1 JJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587164575 WVQPHLLFZRYPKD-OAQYLSRUSA-N 458.946 4.807 0 1 JJAF O=C(Nc1cccc(Cc2nc3c(O)nc(O)nc3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587245074 WJZMMAADQPHKNQ-UHFFFAOYSA-N 479.496 4.716 0 1 JJAF CCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587363952 XSSLRXNPTMJIRH-NRFANRHFSA-N 472.541 4.973 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585922 ILNKXQVSJRJZGL-SQJMNOBHSA-N 473.437 4.669 0 1 JJAF O=C(O)c1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(=O)O 587608949 NMFWIRGTVNFJFV-FIPFOOKPSA-N 482.444 4.694 0 1 JJAF CCOC(=O)c1cn(-c2c(-c3ccc(OC)cc3)[nH]c3cc(F)ccc23)c(C(=O)OCC)n1 587636383 ZLGOKILPPZUVOW-UHFFFAOYSA-N 451.454 4.522 0 1 JJAF Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655723 PTPOQVYZMWUFLV-UHFFFAOYSA-N 482.796 4.859 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cccc2N2CCN(C)CC2)N1 587679054 PVXKPJUESQQFBS-ZSEKCTLFSA-N 497.250 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(I)ccc2F)N1 587737902 ICCPEVNHJFDVST-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587746458 ZSMFOLCFUMLWOR-APPDUMDISA-N 450.352 4.600 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn2cc(Br)cc(C)c2n1 587860758 BKMNKABKMNSODR-UHFFFAOYSA-N 479.256 4.985 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2ccco2)nc2onc(C)c12 587867502 GOWKEFQVAJQVML-UHFFFAOYSA-N 469.379 4.766 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(COc2ccc(F)cc2)o1 587867611 LARBOLFZIAFIRS-UHFFFAOYSA-N 461.371 4.972 0 1 JJAF COc1ccc(-c2cc(O)n(-c3cccc(Br)c3N)c2O)cc1Br 587935108 MNKZCRKJUPYURE-UHFFFAOYSA-N 454.118 4.671 0 1 JJAF CC(C)CCOCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1 653723557 SQBDSANLMVOTII-GRGXKFILSA-N 463.626 4.779 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(Br)c(Br)c3)N12 962667440 NXYWTEVGHDGERN-RXVVDRJESA-N 490.195 4.948 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@@](c2ccc(F)cc2)(c2cccc(CN3CCOCC3)c2)N1)C(F)(F)F 962763432 KJGDPPYSFRRTSL-AHKZPQOWSA-N 498.520 4.596 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)NC21CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 963609707 NWWVUZOWYROIDI-CYBMUJFWSA-N 455.908 4.801 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cc(Br)cn1C)C(Cl)(Cl)Cl 963614613 XNYGAFGRYZQJPJ-BMLIUANNSA-N 482.633 4.953 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833240 TWTCWTPSCNUVOR-SSEXGKCCSA-N 482.580 4.967 0 1 JJAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(Cc4ccccc4)CC3)nc21 1857566530 IFZYSRRZJSGDQF-UHFFFAOYSA-N 480.399 4.625 0 1 JJAF Cc1ncc([C@H](CNC(=O)c2cc(-c3ncc(F)cn3)ccc2Cl)N2CCCC(F)(F)C2)s1 1857567786 UFFKZPUBDYXYCT-SFHVURJKSA-N 495.958 4.903 0 1 JJAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c[nH]c4ccc(Br)cc14)[C@@H]23 1857636938 MYXQMJMFMJZMGP-JNONAHNFSA-N 488.470 4.949 0 1 JJAF COc1ccc(-c2cn(Cc3nc4cccc(C)c4c(=O)n3-c3ccccc3C)nn2)c(C)c1 1857757398 ZHEZUYRFPAASAR-UHFFFAOYSA-N 451.530 4.626 0 1 JJAF COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1 1857768586 VDYTVNXJBMDQBM-UHFFFAOYSA-N 458.570 4.748 0 1 JJAF COC(=O)c1ccc(COc2cc(-c3coc4cc(OC)cc(OC)c4c3=O)ccc2OC)cc1 1857770816 PCDSCDGOYDXOKZ-UHFFFAOYSA-N 476.481 4.851 0 1 JJAF COc1ccc(OC)c2c1C[C@@H]1c3cc(Cc4ccc(N5CCOCC5)cc4)sc3CCN1C2 1857771296 DCPRODXNKOMGJH-RUZDIDTESA-N 476.642 4.848 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(S[C@H](C)CC)cc2)[C@H]1NC(C)=O 1857774598 HBSPCXIJICQABJ-VBICKZDXSA-N 462.656 4.529 0 1 JJAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 2356634344 DGTUWMQOBVBQIV-HBMCJLEFSA-N 453.627 4.978 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@@H]1[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@]3(O)C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 2356785313 AAWASSXWFHORLP-LOTKJELVSA-N 492.741 4.588 0 1 JJAF CO[C@H](CC[C@H](C)[C@@H]1OC2=C(C3=CC(=O)O[C@]3(C)CC2(C)C)[C@H](O)[C@@H]1C)c1cccc(O)c1 2356858282 SYIAQOXXOMCBRL-DFBMUEOZSA-N 456.579 4.818 0 1 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cccnc1 103056794 UANIUQKNSAAYNX-HHHXNRCGSA-N 490.519 4.641 0 3 JJAF CSc1cccc(NC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758500 KZWGYCYJRLQHFH-GHTZIAJQSA-N 469.607 4.823 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 769027 HYPFQVGUHLVIJF-JYFHCDHNSA-N 494.975 4.817 0 1 JJAF CCCCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161247 GRCYRCSURMEMJU-KCWXNJEJSA-N 489.616 4.797 0 1 JJAF biogenic CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)C)C(C)C 13798125 NDGGHPBDTFRDOS-VRUIKYSZSA-N 497.765 4.566 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](C1CCCCC1)CCC2 13833993 ZFYPCJNNCKLVNC-RUZUYJLSSA-N 456.558 4.611 0 1 JJAF COc1cccc(-c2cn3c(n2)sc2cc(C(=O)N4CCN(c5ccccn5)CC4)ccc23)c1 20490343 FBJWYBASBKPLMM-UHFFFAOYSA-N 469.570 4.582 0 1 JJAF CN(C[C@@H](O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 22924728 NMSBFDKFFPXEIV-GDLZYMKVSA-N 493.642 4.992 0 1 JJAF COc1ccc(/C=C\C(=O)O[C@@H]2CCC[C@@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC 27559966 LWJOJAILSAAULD-FCHQCPDASA-N 496.556 4.845 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C3CCCCC3)c3ccccc32)CC1 38147733 KLNKJWNIWSXCQK-UHFFFAOYSA-N 452.002 4.729 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CC/C=C(\C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 40861491 MVIPGYRWGVEDHK-DQUVJOKZSA-N 475.651 4.796 0 1 JJAF CS(=O)(=O)c1ccc(Oc2cc(OC3CCCC3)cc(C(=O)Nc3nccs3)c2)cc1 43074130 IPUJCEBFTDHXQV-UHFFFAOYSA-N 458.561 4.913 0 1 JJAF COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccccn3)n2)cc1 45189260 ZASQPUWVYSJTKI-VWLOTQADSA-N 482.588 4.505 0 1 JJAF COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C 59720102 USAXUWZJQPBEDO-ABYGYWHVSA-N 477.601 4.986 0 1 JJAF CNC(=O)c1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1 72180080 DVOXUGSFOQWFQE-UHFFFAOYSA-N 487.600 4.742 0 1 JJAF Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OCCN1CCNCC1 73280237 LURVHDANXGLLEX-UHFFFAOYSA-N 456.896 4.595 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CC[C@H]2CCCN2C)cc1 82179174 AUJLNOZQMAIXOP-HSZRJFAPSA-N 484.604 4.685 0 1 JJAF O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc(Cl)c1 96177297 BJYUJGUEQJNAPL-UHFFFAOYSA-N 458.884 4.981 0 1 JJAF COc1cc(Nc2ccc(S(=O)(=O)NC(C)(C)C3CC3)c(C(F)(F)F)c2)cc(OC)c1 145083517 QSGDUNJSTPGJQV-UHFFFAOYSA-N 458.502 4.933 0 1 JJAF COc1nc(-c2c(C)ccc3[nH]nc(C)c23)nc2c1CN(c1cc(C3(C)COC3)ccc1C)CC2 147015171 VXTBDZFZRKVKBX-UHFFFAOYSA-N 469.589 4.804 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nccs4)cc3)[C@@H]2c2ccccc2OC)cc1 169694879 IWHTVHQDOCLOMB-BJKOFHAPSA-N 498.560 4.983 0 1 JJAF COc1cccc([C@H]2NC(=O)C[C@@H]3C[C@@H](C)[C@@H](c4cccc(OC)c4)N3C(=O)/C=C/C[C@@H]2C)c1 195372789 PQYBFEBEHIYHIZ-WULBPNQNSA-N 462.590 4.826 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@H](C)C(F)(F)F)n1)c1nc(-c2ccc(Cl)cc2)no1 217425144 VWTGBFKWGWEASC-MJVIPROJSA-N 482.850 4.877 0 1 JJAF O=S(=O)(N[C@@H]1CCC2(OC1)c1ccccc1CCc1ccccc12)c1ccc(Cl)cc1 473137055 WFVHWGFNHWUJKJ-OAQYLSRUSA-N 453.991 4.840 0 1 JJAF CC(=O)Cc1c(-c2ccc(S(C)(=O)=O)cc2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587101026 BMTCORBWIJTKNT-UHFFFAOYSA-N 455.535 4.957 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587170201 OOUNJSAFUUJYRN-SFHVURJKSA-N 451.857 4.702 0 1 JJAF Cc1ccc2c(c1Br)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587323673 MEIWBJOFDQZPIL-FDDCHVKYSA-N 468.278 4.809 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1[nH]c(C(=O)OCC)c3Br)CC2=O 587459015 MNCSOCRUGQQMGQ-QFIPXVFZSA-N 462.340 4.809 0 1 JJAF Nc1ccccc1C(=O)OC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576237 GECFBVLXLVPGML-UFHPHHKVSA-N 467.477 4.689 0 1 JJAF CCCCn1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2ccccc2c1=O 587659168 YPCLEXBSZLQZPV-UHFFFAOYSA-N 486.478 4.540 0 1 JJAF CCOc1ccc(-c2nn(C(=S)Nc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1OCC 587671994 WQCISXUPXJHGDB-UHFFFAOYSA-N 489.553 4.835 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc3c(c2)OCO3)(C(F)F)N1 587723717 XIDPRUOILWRBNE-CFMSYZGJSA-N 456.258 4.585 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)c(O)c2)N1 587738267 MHNSKRLRMNQLAB-ZKANADHPSA-N 462.100 4.522 0 1 JJAF COc1cccc(I)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587740144 WSHIHWBYWMFOMI-VVVCHXIZSA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3ccc4c(c3)OCCO4)nc3ncccn23)N1 587773813 JVSXJVNBSGNTAP-MCMMXHMISA-N 495.352 4.693 0 1 JJAF COc1ccc(-c2nc3ncccn3c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587774656 NJDUXIMJTSCGGK-ZSEKCTLFSA-N 467.342 4.930 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587793590 RGEZPLZLKAUYFC-PRWKNARSSA-N 461.331 4.878 0 1 JJAF O=C(O)CCC(=O)CC[C@@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962065 VSHDJSCZYKILDX-VWLOTQADSA-N 475.507 4.815 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2C2(CCN(C(=O)OCc3ccccc3)CC2)N1 963199921 WMAWTNSROHUHKB-LJQANCHMSA-N 482.886 4.586 0 1 JJAF COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ccc3n2)cc1OC 1857543588 PQUKTQLPFZMKLZ-UHFFFAOYSA-N 489.597 4.805 0 1 JJAF COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)cc2)c1 1857586714 OAICBADCKDBOKM-UHFFFAOYSA-N 474.473 4.855 0 1 JJAF COc1cc(Nc2ncc3c(n2)CCN(C(=O)Nc2ccc(F)c(Cl)c2)C3)cc(OC)c1OC 1857607282 MJZROTRLAGFHTE-UHFFFAOYSA-N 487.919 4.629 0 1 JJAF C[C@@H]1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5C[C@H](O)[C@@]4(OC2=O)[C@@H]3[C@@H]1C 2356337300 XHJBJOTURSWMFY-AVKUCTLESA-N 488.709 4.706 0 1 JJAF CC1=C[C@H](CN2CCC(O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356477404 VKJNOWRAGASKQK-SGIRGMQISA-N 452.643 4.656 0 1 JJAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 61902589 QEYZPMHQHVZZND-NRFANRHFSA-N 466.925 4.906 0 3 JJAF Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1 592872 SGZPDQDNNJQFNW-UHFFFAOYSA-N 453.285 4.713 0 1 JJAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(F)cc2F)n1 8623386 SLOGJXJDCFTRJV-JQHSSLGASA-N 454.477 4.750 0 1 JJAF biogenic Cc1ccc2[nH]nc(C(=O)N3CCOc4ccc(CN5CCc6sccc6C5)cc4C3)c2c1 12028743 FIKYJGHDLCEQFZ-UHFFFAOYSA-N 458.587 4.526 0 1 JJAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 13779041 XKTFBARBMJMPTK-WIOPSUGQSA-N 496.438 4.760 0 1 JJAF Cc1cc(C(=O)Nc2ccc(C(=N)N(C)CCN(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1 28237922 VJPICVBZJDEWID-UHFFFAOYSA-N 490.558 4.683 0 1 JJAF COCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 28704665 CKSQBKBDETUZLE-KRWDZBQOSA-N 460.470 4.637 0 1 JJAF Fc1ccc(-c2nn3ccc(N4CCOCC4)cc3c2-c2ccnc(NC3CCCC3)n2)cc1 29039872 QNEHTYICNPCYOC-UHFFFAOYSA-N 458.541 4.789 0 1 JJAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1cccs1 29125840 SNOIIJGMGFFQQA-UHFFFAOYSA-N 491.078 4.721 0 1 JJAF CN(C(=O)CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 29132614 PBHIXPUHPSKDPM-UHFFFAOYSA-N 486.037 4.570 0 1 JJAF COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3o2)CC1 40584403 ABNWTYHEAATIEC-UHFFFAOYSA-N 486.410 4.536 0 1 JJAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(Cl)cc3)c21 45335003 MZFUZMZNPCZZOB-UHFFFAOYSA-N 463.833 4.797 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCc2cccc(F)c2)cc1C 82191746 JIEGDRHNGFKEJQ-SANMLTNESA-N 499.590 4.868 0 1 JJAF COc1ccc(-c2nc(C(=O)NCc3cccc(Cl)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12 84605193 SDBFQRSENCVKLG-UHFFFAOYSA-N 490.869 4.959 0 1 JJAF CC(C)c1ccc(S(=O)(=O)n2cc(Br)c3c(CN4CCN(C)CC4)cccc32)cc1 95563966 NAXTYHKSXQALMV-UHFFFAOYSA-N 490.467 4.512 0 1 JJAF CCOC(=O)c1cc(-c2ccc(C(=O)c3ccccc3)cc2)nc2c1cnn2Cc1ccncc1 95582766 YAKDFQLTJKQUIA-UHFFFAOYSA-N 462.509 4.949 0 1 JJAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN3CCCCC3)C[C@]1(c1cccc(O)c1)C2 100886907 FXROOLOZZNPVGG-RBQHBPOVSA-N 489.704 4.738 0 1 JJAF COc1ccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3nc2O)cc1OC 101526517 XYUDBGNFXKSCCW-JLPGSUDCSA-N 485.540 4.690 0 1 JJAF Cc1c(Cl)cccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C 103186481 RCYSWVFPJSAKSM-UHFFFAOYSA-N 456.711 4.644 0 1 JJAF O=C(O)[C@H]1[C@H]2C[C@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@H]21 142252013 PVTQXWOCZXCWFB-FMSLMLLBSA-N 486.494 4.738 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1CCOc3ccccc31)CC2 144106773 ACKUAISWFUWYKG-OAQYLSRUSA-N 475.516 4.579 0 1 JJAF CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCN2CCCCC2)cc2ccccc21 169729085 XOBCALYBPKWFCM-CLJLJLNGSA-N 492.708 4.964 0 1 JJAF COc1ccc(F)c(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl)ccc2OC)c1 203884376 IIHFCWSBJOMFDL-IBGZPJMESA-N 458.873 4.504 0 1 JJAF O=C(N[C@@H]1CCCCN(CCc2cccc(F)c2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205008256 VTXKIYDRVGHBBL-HSZRJFAPSA-N 457.553 4.591 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4ccc(Cl)cc34)c2)c2cncnc21 221754637 CQJGESWBNITVPJ-UHFFFAOYSA-N 472.936 4.954 0 1 JJAF CN(C)CCNC[C@H]1CC[C@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn32)CC1 261078655 BHZUXJZLXBCDTG-AQYVVDRMSA-N 485.636 4.591 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C\c3ccc(Br)c(OC)c3)[nH]c2c1 586978301 ZWQZQTARJOWJAH-XFFZJAGNSA-N 464.385 4.535 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587040943 KCUSXTCEIWCOMX-FGZHOGPDSA-N 485.034 4.963 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3cccc(-c4ccc(F)cc4OC)c3)[nH]c2c1 587159520 QFMUJSHFWLPUJE-UHFFFAOYSA-N 467.566 4.999 0 1 JJAF CC(=O)N1CCN(c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2Cl)CC1 587549319 ZLGJHAKMUNYCCH-SHQCIBLASA-N 492.959 4.591 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)cc(I)cc1F 587567560 DOMVYJOHHRZPHF-YLJYHZDGSA-N 480.204 4.978 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)ccc2N2CCOCC2)N1 587684127 YEAPOBGBNUXNNY-ODXCJYRJSA-N 484.207 4.811 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F 587712743 ACBGCQNGNWMUHR-APBUJDDRSA-N 477.346 4.642 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2ccncc2)N1 587754165 JHIJYPIDUPHZGT-ZVGUJKQYSA-N 478.406 4.942 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccnc2)(c2c(N)sc3c2CCC3)N1 587860069 ZRABHVSGAAWLDR-IPQOISQHSA-N 458.400 4.942 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2cccc(Br)c2)[nH]n1 587866373 BJRWALFZDHEUJM-UHFFFAOYSA-N 492.255 4.814 0 1 JJAF COc1ccc(-c2cc(O)n(NCc3ccccc3Br)c2O)cc1Br 587935416 GISJPVYBXHCRIQ-UHFFFAOYSA-N 468.145 4.844 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1nccs1 653730814 AQINCVNJJDJAMA-MAUKXSAKSA-N 494.612 4.650 0 1 JJAF COc1cc([C@@H]2C3=C(COC3=O)N(C3CCCCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC 653821639 DATMDAWTXYUGEN-DEOSSOPVSA-N 479.529 4.537 0 1 JJAF CC[C@@]1(c2c[nH]c(C(=O)NCc3ccc(OC)cc3)c2)c2cc(OC)ccc2CCN1C(C)C 962092049 OVTPLIQMPQLUAB-MUUNZHRXSA-N 461.606 4.882 0 1 JJAF C[C@]1(c2cn(Cc3ccc(Cl)cc3)nn2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962627852 ICFVILLPRZNGPR-LBNVMWSVSA-N 470.020 4.990 0 1 JJAF COc1cc2c(cc1OC)[C@](/C=C1/Nc3ccccc3OC1=O)(c1ccccc1)N(C)[C@@H](C)C2 962643443 XFWJJAABWUAOOJ-QCUMECCDSA-N 456.542 4.739 0 1 JJAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccccc1 962961336 GPCLJAFRVXZZGL-WMZHIEFXSA-N 459.876 4.894 0 1 JJAF COc1ccc(OC)c([C@]2(c3cncc4ccccc34)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963021553 GKNVLRMOYURNLQ-ADXZGYQBSA-N 465.553 4.597 0 1 JJAF COC(=O)[C@@H]1CCC[C@@]2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963034009 YDKSUTJSDGLSHW-LGKCOBPISA-N 494.975 4.922 0 1 JJAF COc1cc(Cl)ccc1[C@@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173545 LSLPNRQCRGALIT-OXJNMPFZSA-N 492.277 4.728 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(I)cc2F)N1 963186463 KYJZPGNDAHSZCJ-DOMZBBRYSA-N 499.629 4.791 0 1 JJAF COc1ccc([C@@]2(c3ccccc3CN3CC=CC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963238409 YUDORLLSHJKWTF-SMCANUKXSA-N 491.591 4.506 0 1 JJAF [C-]#[N+]c1ccc([C@@H](CC)NC(=O)c2cc(C(=O)N[C@H](CC)c3ccccc3)c3n2CCOC3)cn1 1772581113 JLXKIROUOYQSQL-FGZHOGPDSA-N 471.561 4.726 0 1 JJAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)OC3=C[C@](C)(O)CC[C@@H](OC(=O)CC(C)C)[C@@]21C 2356519444 BLGNMWVTJWYRRQ-OOGWJKDPSA-N 474.594 4.541 0 1 JJAF CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 2356761924 MMHCCHGAKPRCIO-DEOSSOPVSA-N 499.585 4.905 0 1 JJAF CC1(C)C[C@@H](NC(=O)c2cccc(F)c2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 2356862040 UWJGYYMRVAHWGB-ZKBLBJRCSA-N 470.585 4.581 0 1 JJAF Oc1nc2ccccc2n1C1CCN([C@@H](CCc2ccccc2)c2nnnn2C2CCCC2)CC1 72136148 XOEGFQJJAYNIKA-VWLOTQADSA-N 471.609 4.855 0 3 JJAF O[C@H](COc1cccc(Cl)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198906026 PPWYMMCKMMZKEH-VWLOTQADSA-N 451.994 4.728 0 3 JJAF COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@H]1CCCC[C@H]1O 773400 RCZYHCQPAOWZIC-ZWKOTPCHSA-N 489.341 4.952 0 1 JJAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCOc2ccccc2)c(OC)c1 2484662 JMGRUJQUCZAFAG-UHFFFAOYSA-N 462.477 4.974 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)C1 4208496 XELUAKLFTQHUBQ-HBFSDRIKSA-N 475.998 4.619 0 1 JJAF C[C@@H](/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1 14964849 YGCWKCNJSBGPQP-SQVRQVGWSA-N 454.592 4.562 0 1 JJAF CCCc1c(OC[C@H](O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27201707 KFZLOMSRDLLOCK-AUUYWEPGSA-N 484.401 4.659 0 1 JJAF COc1ccc(/C=C/C(=O)O[C@H]2CCC[C@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC 27559106 LWJOJAILSAAULD-VVUWPOQKSA-N 496.556 4.845 0 1 JJAF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@H]2[C@@H]1O 36355354 CPAHFHBGZYWRRO-UMJOPZFNSA-N 469.626 4.807 0 1 JJAF biogenic CCCNCCN1CN(c2ccccc2)C2(CCN([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40914403 UYKIELXFWCAQSU-MHZLTWQESA-N 474.693 4.940 0 1 JJAF COc1ccc(NC(=O)N[C@H]2CCN(CCCOc3ccnc4cc(Cl)ccc34)C2)cc1OC 45189160 DAABLWCJYWKJAG-IBGZPJMESA-N 484.984 4.570 0 1 JJAF C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc(C)c(C)c2)c2ccccc21 58583861 IAFOKAKCLGXBMO-QJOMJCCJSA-N 457.555 4.881 0 1 JJAF CCN1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21 66251672 QMDSNSHMWIVCND-UHFFFAOYSA-N 470.936 4.725 0 1 JJAF COc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1OC 73222805 ACPJZBYMEQNOTB-UHFFFAOYSA-N 498.601 4.548 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 82173159 WQKCDEYNIPDPBR-ILBGXUMGSA-N 494.632 4.905 0 1 JJAF CCC(CC)c1nc2c(NCCc3ccc(F)cc3)ncnc2n1CCCN1CCCC1=O 82187601 RUSLIPYABYCASY-UHFFFAOYSA-N 452.578 4.536 0 1 JJAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C1 95573303 BUUVBFWYVFIYPE-SPHVMLLUSA-N 492.982 4.997 0 1 JJAF CSc1ncc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)n1Cc1ccccc1 103176168 HZZSTFBQXRKGNB-HXUWFJFHSA-N 467.982 4.573 0 1 JJAF O=C(O)C[C@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1 103266006 KAGBRIRYKHBMAE-FQEVSTJZSA-N 485.462 4.905 0 1 JJAF CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccncc2)CC1 103279524 SVYNNSMSOBYKIZ-UHFFFAOYSA-N 466.585 4.595 0 1 JJAF C[C@H](Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739517 VHLDYNXCKWYMLI-AWEZNQCLSA-N 490.387 4.811 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(C#N)c2c1CN(C(=O)OCc1ccccc1)CC2 144107581 XSCYPVYMTNXEPS-UHFFFAOYSA-N 456.498 4.556 0 1 JJAF CNc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1 145521552 KGZBVNXAAYIYRI-UHFFFAOYSA-N 467.573 4.820 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3S(C)(=O)=O)cc2)cs1 169696444 ORLNUMLQUNFTTB-XZOQPEGZSA-N 495.622 4.625 0 1 JJAF Cc1ncoc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709470 PVIUFCUTYQCYJR-KBXCAEBGSA-N 460.456 4.546 0 1 JJAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCC(C)C)c1 217361657 HWZSIURCAFVDTP-UHFFFAOYSA-N 492.544 4.919 0 1 JJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 299874203 AZHFOVVEIJCXGX-HOSZTSAQSA-N 491.968 4.849 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4c(Br)ncc(F)c4[nH]3)cc2cc1Br 586999366 YJDDTENICORFGO-UHFFFAOYSA-N 483.091 4.794 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc(-c4csc(N)n4)c3)[nH]c2c1 587021593 OAXKSSSKNOPJOF-UHFFFAOYSA-N 477.571 4.745 0 1 JJAF CNc1cc(Cl)ccc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587066573 NNFVEMNAAGNFGM-UHFFFAOYSA-N 489.023 4.925 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(OC)c(C(=O)OC)cc4[nH]3)cc2)cc1F 587147845 STJOPDPVLVCUOJ-UHFFFAOYSA-N 461.493 4.505 0 1 JJAF COc1cc(N)c(I)cc1-c1nc2cc(Br)cc(Cl)c2[nH]1 587179026 COFGINPXNVBIHG-UHFFFAOYSA-N 478.515 4.841 0 1 JJAF CSc1sc(-c2nc3c(C)nccc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182790 NFMJCCWOLKUXPV-UHFFFAOYSA-N 493.417 4.503 0 1 JJAF N[C@H](Cc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)C(=O)O 587338887 SWRLMFKCOUJEHX-DILYWTOHSA-N 497.522 4.788 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(COc4ccc(I)cc4)o1)[C@@H](C2)C3=O 587428652 PNNABGYANCXKKY-HTAPYJJXSA-N 488.277 4.961 0 1 JJAF C[C@]1(c2c[nH]c3ncc(Br)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548074 RTZGSDLOVCBJGG-PGRDOPGGSA-N 451.276 4.908 0 1 JJAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548482 NXCVPIQRXBSPAC-NZQKXSOJSA-N 458.388 4.831 0 1 JJAF C[C@]1(c2ccc(I)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569059 KBEAZQLFWWGLGG-GHTZIAJQSA-N 458.251 4.874 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccc(Cl)cc2)(c2c[nH]c(C(N)=O)c2)N1 587692844 CAZGYSNJWIFTNT-IPQOISQHSA-N 476.777 4.689 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587693879 FVWYKEUUCXGJNC-XUSGNXJCSA-N 468.750 4.542 0 1 JJAF CCOC(=O)[C@]1(/C=C/Nc2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587741047 FWBCKAHNBSKMIV-FPGMJQQTSA-N 463.347 4.515 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)Nc3ccccn3)cc2)N1 587741820 IQIPUEGUUDZJBA-PSLXWICFSA-N 470.342 4.624 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(OCCN)cc2)N1 587751774 ZAWZLYGSOJWGRD-VOIUYBSRSA-N 455.371 4.752 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)N1 587764320 DJTYLPVULDPIKQ-OWJWWREXSA-N 470.386 4.789 0 1 JJAF Cc1c(-c2cc3ccccc3[nH]2)cccc1N1CCC(NCCN2CCN(C(C)C)CC2)CC1 618009654 GQBIVLJSRUSUGW-UHFFFAOYSA-N 459.682 4.728 0 1 JJAF CCCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCCCC2)nn1 621431756 GPWFFSNGOZWFNF-INIZCTEOSA-N 456.484 4.722 0 1 JJAF Cc1cc(Nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)nc(-c2cccnc2)n1 653912211 QXSBBFKRKJDWPB-UHFFFAOYSA-N 468.536 4.692 0 1 JJAF Cc1cc(C)c2c(c1)CC(C)(C)C(=O)[C@@]21N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962924854 ORKUWBWLVSQXRZ-OUTSHDOLSA-N 471.553 4.795 0 1 JJAF Nc1ccccc1-c1nc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cs1 963171367 JLTUXQDTOCNOHM-CXAGYDPISA-N 453.873 4.753 0 1 JJAF Cn1c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc2cc(Cl)ccc21 963189488 WRDLANALDIJMDQ-ORAYPTAESA-N 458.267 4.761 0 1 JJAF C[C@@]1(CCCC(=O)c2ncco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963413447 IAXMEEZHNVDUEJ-KDYSTLNUSA-N 471.513 4.576 0 1 JJAF O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2C[C@@H]3CC[C@H](C2)N3)c1O)Nc1cccc(F)c1Cl 1772573291 UFAGBBSFQQOPJD-GDNZZTSVSA-N 488.368 4.539 0 1 JJAF CCNC(=O)c1cc2c(-c3cc(NC(C)=O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 1857560841 KKVKZITYRODXHP-UHFFFAOYSA-N 490.535 4.790 0 1 JJAF CNC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1 1857574918 BHCNZTRPBJZHOJ-ZRZAMGCNSA-N 473.621 4.752 0 1 JJAF O=C(Nc1ccc(-c2ccc3c(O)ncnc3c2)cc1)C1(C(=O)Nc2cccc(F)c2)CCC1 1857750972 KZXKXJOTDBVCDP-UHFFFAOYSA-N 456.477 4.889 0 1 JJAF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C(=O)CC 2356328375 UDBCKHVMMVRQSN-SZLJVZCMSA-N 464.687 4.759 0 1 JJAF COc1cc(CC[C@@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O 2356467725 BAXAFRASHXHHPE-DWLFOUALSA-N 458.551 4.650 0 1 JJAF COCCCNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1Br 2482302 WYMXIRBTTHLPBX-UHFFFAOYSA-N 493.329 4.694 0 1 JJAF CCOC(=O)c1sc2nc(SCC(=O)C(C)(C)C)n(Cc3cccs3)c(=O)c2c1C 3018399 UDRNTNKTYRIPRI-UHFFFAOYSA-N 464.634 4.760 0 1 JJAF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@H]1c1cc(Br)ccc1OC 4153215 OHEQZXISIBSNSJ-IRLDBZIGSA-N 475.383 4.865 0 1 JJAF COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1 12080863 KRGKAARWVPUWSY-UHFFFAOYSA-N 476.558 4.844 0 1 JJAF in-vivo O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Br)ccc2[nH]1 13601724 GGWPNWVQJHDYOV-QFIPXVFZSA-N 491.320 4.615 0 1 JJAF COc1ccccc1[C@@H](CNC(=O)Cc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1 22940875 BGJIDILIDBTJSM-RUZDIDTESA-N 470.057 4.699 0 1 JJAF O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3C[C@@H]3c3ccccc32)CC1 26507339 OBNAQKJYNBZASY-RNOQYBQRSA-N 491.635 4.966 0 1 JJAF CCOC(=O)c1c(Cn2ccnc2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 27559717 BXMOQEMCPHSVIB-UHFFFAOYSA-N 491.544 4.666 0 1 JJAF CCSc1nc2cc(S(=O)(=O)NCc3ccc(OC)cc3)ccc2n1Cc1ccccc1 28346192 LVAMLEHMQGEROF-UHFFFAOYSA-N 467.616 4.684 0 1 JJAF COc1ccc2c(c1)CC[C@H]([C@@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NCCc1ccccc1)C2 28361277 WTABJHLFLJYJGX-CXXWFMJBSA-N 463.618 4.897 0 1 JJAF COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O 40862662 YHOYRZLJSAAOGW-WFQOKMFZSA-N 454.519 4.725 0 1 JJAF CCOC(=O)c1ccc(NC(=O)CSc2snnc2-c2ccccc2)c(Br)c1 42887477 JZMHQWXQSICXOZ-UHFFFAOYSA-N 478.393 4.875 0 1 JJAF CCCCCN1CCC(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)CC1 45167448 FQWBUEBSTGPFOF-UHFFFAOYSA-N 464.031 4.525 0 1 JJAF COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)C(C)(C)CO)cc23)n1 58591945 IADFNAUQPCDFOU-UHFFFAOYSA-N 461.537 4.936 0 1 JJAF CCN(CC)CCNCc1cc2c3ccccc3n(C)c2c(-c2cc(OC)c(OC)c(OC)c2)n1 64447103 SDNXCGHNTQCGTP-UHFFFAOYSA-N 476.621 4.851 0 1 JJAF O=C(CCN1CCC(c2c[nH]cn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66078727 XGMRKHKTQXMQEK-FQEVSTJZSA-N 461.397 4.526 0 1 JJAF COc1ccccc1CNc1nc(NCCc2ccc(O)cc2)nc2cc(OC)c(OC)cc12 82125869 QIEUIUUWWKPRRT-UHFFFAOYSA-N 460.534 4.628 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccccc1F 82159856 YSNMPFHXJCZJBS-UHFFFAOYSA-N 458.578 4.543 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)cc1 82187171 BWZMRKSVQWIITJ-UHFFFAOYSA-N 496.546 4.711 0 1 JJAF CC(=O)NCCn1c(CC(C)(C)C)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189968 YGIGHJCVIKICJB-UHFFFAOYSA-N 463.413 4.512 0 1 JJAF O=C(Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1)Nc1ccccc1 96927479 PAOZSXNZIQPPTI-UHFFFAOYSA-N 484.581 4.788 0 1 JJAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cccc(Cl)c3)cc2)c1 100108752 DFCQVAMCMOCMQZ-LNWKWYTESA-N 474.992 4.681 0 1 JJAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1 115455241 XUBHXUBGGLOIAW-IYBDPMFKSA-N 450.414 4.971 0 1 JJAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)N3C[C@H]3C)c2)cc(-c2ccc3ncsc3c2)n1 141810419 ARFHQLKLKKOGCX-OKRMFNPBSA-N 459.575 4.844 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccccn1)CC2 144084248 AMXXWGMHGKSBEE-QGZVFWFLSA-N 462.521 4.602 0 1 JJAF O=c1c2cc(O)ccc2cc(-c2ccc(O)cc2)n1-c1ccc(OCCCN2CCCC2)cc1 169348168 DLUYTFQNZADXOV-UHFFFAOYSA-N 456.542 4.934 0 1 JJAF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 169351157 NVTCCXAGHLOJEN-RDTXWAMCSA-N 478.376 4.553 0 1 JJAF C[C@H]1C[C@H]1[C@H](C)CC[C@](C)(O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 169358825 UAWXUTQLQAYKSX-LSUFFLRISA-N 460.699 4.979 0 1 JJAF COc1cc([C@H]2NC(=O)N=C(C)[C@@H]2C(=O)OCc2ccccc2)ccc1OCc1ccccc1 169729931 KGAMCDQKVIMHPI-LOSJGSFVSA-N 458.514 4.859 0 1 JJAF Cc1ccc(-c2noc(C3(NC(=O)OC(C)(C)C)CCC3)n2)cc1NC(=O)c1cnc2ccccn12 206129906 NJBRFGPVHWQELP-UHFFFAOYSA-N 488.548 4.849 0 1 JJAF CN1C(=O)CC[C@H]1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(CCC(=O)O)cc1 209696318 JFTRCCDTVNJVPP-QHCPKHFHSA-N 456.502 4.728 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)cnc12 225132651 ZBCGZWKBUHMOHN-UHFFFAOYSA-N 466.466 4.582 0 1 JJAF COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5ccccc5)cnc43)cc2OC)cn1 473215221 BVOWDAQJDDEQSR-UHFFFAOYSA-N 467.529 4.550 0 1 JJAF O=C(NC1(c2nc3ccc(CCO)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237341 HNLLMWZVLWVXSY-UHFFFAOYSA-N 483.568 4.642 0 1 JJAF CCOc1ccc(NC(=O)COc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1 587388588 FAZCPCZZXSWPBW-XMMPIXPASA-N 476.529 4.709 0 1 JJAF CC(=O)C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587408053 KVJCMHOGPXEDRN-QABSLLFYSA-N 455.510 4.736 0 1 JJAF COC(C)(Cc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F)OC 587570111 URMAFTHLXUJKCA-LVXARBLLSA-N 452.478 4.960 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4ccccc4n3)c(=O)c3ccccc23)c(O)c1 587665619 SUYIFPGSINPVAI-UHFFFAOYSA-N 464.525 4.852 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)c1cccnc1 587775623 SKOPFZKBLDYLKA-WHEQGISXSA-N 471.326 4.835 0 1 JJAF COCOc1cccc([C@]2(c3ccncc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587778661 NZMRMPSPPATWRY-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(OCCC(=O)O)cc2)N1 587789960 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MAOFMAFTHDKOCO-PXAZEXFGSA-N 462.012 4.990 0 1 JJAF CN(C)C(=O)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 1857569612 BTMDJLDUVYTZBI-UHFFFAOYSA-N 458.436 4.665 0 1 JJAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc(OCC4CC4)cc3)C[C@@H]2Cc2ccccc2)c1 1857597742 NFNKSULZCNQHPR-SANMLTNESA-N 484.596 4.580 0 1 JJAF C[C@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@@H](C)CO[C@]3(C)O5)CN(c3ccc(O)cc3)CO4)C[C@H]12 1857630416 OHKXLVBFIQTNGW-GPBYPBDDSA-N 479.573 4.616 0 1 JJAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)c3ccc(Cl)cc3)Oc3ccccc32)cc1 2356376011 LFANAFMVXFWBOP-JTHBVZDNSA-N 462.933 4.558 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3C[C@@](C)(CO)[C@@H](O)C[C@]34C[C@@H](OC4=O)[C@]21C 72134122 MINFCKXAWKNBAP-ARDMIMMUSA-N 486.693 4.628 0 3 JJAF O=C1CC(C[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)CC(=O)N1 5539214 WOSIQXBUXBWKIH-VSGBNLITSA-N 487.596 4.817 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]12C 13783768 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4.697 0 1 JJAF CCOP(=O)(OCC)[C@@H]1[C@@H](C(=O)c2ccccc2OC)[C@H](c2ccc(OC)cc2)ON1C 71329193 LGCXHMHGCXBNRI-ACIOBRDBSA-N 463.467 4.713 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(NCc3ccccc3)c2cc1OC 82127089 GQMLGJWVJNABPW-UHFFFAOYSA-N 497.599 4.788 0 1 JJAF COc1cc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CCN2CCCCC2)ccc1O 82187791 DITWGAGNAXFWAL-FQEVSTJZSA-N 486.620 4.909 0 1 JJAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CCC3CC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260745 OSPHAHIBRVAQIH-XUZZJYLKSA-N 497.488 4.692 0 1 JJAF COc1ccc(COC[C@]23N=C4SCc5ccccc5CN4[C@H](c4ccccc4O2)[C@H]3CO)cc1 95784837 JCXXJTCXGHVXJB-INOCPDNRSA-N 488.609 4.769 0 1 JJAF NC(=O)c1cccc2c(NCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)ncnc12 114347288 MUZRPKRRJFMGDE-UHFFFAOYSA-N 465.435 4.612 0 1 JJAF O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc(OC(F)(F)F)cc1 114390520 OYXTWAXUZFNPKA-QPSGOUHRSA-N 482.050 4.580 0 1 JJAF CCn1nc(-c2cccc(-c3ccc(=O)[nH]c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O 141114168 AEZSONULEVONJD-UHFFFAOYSA-N 497.342 4.631 0 1 JJAF 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CCC[C@@H](C)COc1ccc([C@H](CNC[C@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1 116591847 WEBIRRANEBIRAR-SMOXFMQHSA-N 451.655 4.804 0 1 JJAF COc1ccccc1-n1nc(OC2CCN(S(=O)(=O)C(C)C)CC2)cc1-c1ccc(Cl)cc1 145327289 QRGMHEOPAKSEPT-UHFFFAOYSA-N 490.025 4.783 0 1 JJAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cccc3c2oc2ccccc23)c1 148394240 FDCUNYZCSYGCPF-UHFFFAOYSA-N 478.551 4.701 0 1 JJAF O=C(Nc1ccc(-c2c[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(CN3CCOCC3)cc2C1 167148797 AXYUJGNZTZSFQB-UHFFFAOYSA-N 480.568 4.575 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2coc(C)n2)cc1 169696036 QQNISZJEZSGSOP-IZZNHLLZSA-N 490.556 4.564 0 1 JJAF COC[C@]1(Cc2ccccc2F)CCCN(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1 203739585 QDQJJZWOUUDNKA-NDEPHWFRSA-N 487.579 4.689 0 1 JJAF COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4c(C)nn(C)c4C)nc3c2)c1 204172564 KWCFGBUMIYHXFZ-UHFFFAOYSA-N 474.609 4.800 0 1 JJAF C[C@@H]1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1C#N 220185464 ZGBOGHHZYOLAIZ-GFCCVEGCSA-N 480.493 4.753 0 1 JJAF COc1cccc(CN2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1 222006219 FOOMLDMUSXDTOO-UHFFFAOYSA-N 476.617 4.657 0 1 JJAF C[C@H]1CN(CCO)Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc21 261140902 NATOVXPHBATGAZ-BJLQDIEVSA-N 471.609 4.781 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)[C@@H](O)C(F)(F)F 261142159 NHQVWADCZMCLLL-RADWXHQJSA-N 452.517 4.601 0 1 JJAF COc1cnc(-c2ccc(C(F)(F)F)cc2O)c2ccc(S(=O)(=O)Nc3nccs3)cc12 261179192 VPKDTLALYQWDMG-UHFFFAOYSA-N 481.477 4.892 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299883965 SGZJGTDIQUKPCZ-RGMHLJPOSA-N 481.431 4.891 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc3ccc(O)c1c23 586994614 YUXVEXYPSWGBIA-UHFFFAOYSA-N 456.523 4.603 0 1 JJAF O=C(Nc1ccc(Cc2nc3cc(Br)ncc3[nH]2)cc1)c1ccc(Br)o1 587006734 ASQWVSQSYKMWGL-UHFFFAOYSA-N 476.128 4.919 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(-n4nc(C)c(Cl)c4C)c3)[nH]c2c1 587065545 RUFQQXMNONBDNA-UHFFFAOYSA-N 457.987 4.764 0 1 JJAF Cc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cc1F 587178678 IUPQQYABVMBYFF-UHFFFAOYSA-N 478.046 4.887 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587183390 YSGMDEUQGYNGOX-UHFFFAOYSA-N 489.766 4.518 0 1 JJAF O=C(O)[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc2O1 587323880 NHWPSELKTZSDPS-HFMPRLQTSA-N 499.288 4.784 0 1 JJAF CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(Br)cc21 587324701 SUMXEBOFCSOYKH-URXFXBBRSA-N 482.305 4.915 0 1 JJAF COc1ccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587334155 HOYCGDUFRLYGNW-WFYDPGIFSA-N 463.505 4.878 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 587351573 IXUYUNPTRHCXHU-WIDNXDAUSA-N 498.462 4.900 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc1)CC2=O 587490133 WIVIOBGUBARAME-AREMUKBSSA-N 495.553 4.724 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnco3)c(=O)c3ccccc23)c(O)c1 587661834 WDJGJZSREJWWKT-UHFFFAOYSA-N 460.534 4.852 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CSc3ccccc3O)c(=O)c3ccccc23)c(O)c1 587669956 MIDPWMLFBYEHQN-UHFFFAOYSA-N 475.570 4.753 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)cc2F)N1 587736725 BRMQZDQXMFPLOC-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587775459 SREVGHIOIJAANO-FYSMJZIKSA-N 473.386 4.835 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587792661 BSHKHCRZPILRMU-CMJOXMDJSA-N 462.359 4.771 0 1 JJAF CC(=O)Oc1ccc([C@@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962992718 LZLYTONWYSLMTK-YKSBVNFPSA-N 475.850 4.573 0 1 JJAF COc1cc2c(cc1OC)[C@@](C[C@@H]1CCOC1)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963137525 FJZXIUQODLMIOV-AFJIDDCJSA-N 472.585 4.655 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(O)cc2Br)N1 963170635 BQYPVRNYJNYPPT-DOMZBBRYSA-N 450.638 4.515 0 1 JJAF Cc1ccccc1C(=O)C[C@@]1(c2ccccc2C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236386 WSGHRCFNODCTBR-WNJJXGMVSA-N 450.538 4.967 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(C[C@@H]1CCCCC1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807018 IHPWAHVYJBVIKS-SLQAJWMNSA-N 488.584 4.817 0 1 JJAF Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](CO)C(F)(F)F)c12 1772647645 YXJGZAYCWJBDCD-GOSISDBHSA-N 484.475 4.626 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(C3CCCCC3)CC2)cc1 1857650192 GIMMXPHBNCCDAK-UHFFFAOYSA-N 468.692 4.990 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@H]2C(=O)C[C@H](c3ccoc3)[C@@]12C 2356500668 ZOJHGLSXOIHSKS-FMBHPKRJSA-N 470.606 4.693 0 1 JJAF CC=C(C)C(=O)OCC=C(C)CCC=C(C)[C@H](CC=C1C(=O)O[C@@H](C=C(C)C)[C@@H]1O)OC(C)=O 2356509929 HHTIRRPXBFOLAU-CCDWMCETSA-N 474.594 4.669 0 1 JJAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)C=C3C)[nH]c2c1 2356775839 OWRPIZYLRCIWQX-ZFNNOLHJSA-N 481.637 4.976 0 1 JJAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](OCCO)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356793024 KEXPRNHQIAJWOE-SOJMAJRASA-N 480.730 4.542 0 1 JJAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@H]3NCc2ccccn2)cc1 2356830242 JFUGMQDJRIQURY-BXCBQBLLSA-N 479.665 4.612 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)no1 2250265 PIPHYCVTSUGRRC-VQTJNVASSA-N 479.286 4.648 0 1 JJAF CSC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 15955944 KMDXCFAKTVWZEM-OAQYLSRUSA-N 493.581 4.996 0 1 JJAF biogenic O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCC1CCN(c2ccncc2)CC1 27206252 XIDQDPPMVSCHMG-UHFFFAOYSA-N 466.010 4.915 0 1 JJAF CCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/C(=C/C(=O)OC)C1 29474982 OZPQPTXOHBZCAB-XSFVSMFZSA-N 459.550 4.519 0 1 JJAF COc1cc2c(cc1OC)[C@@H]1O[C@](c3ccsc3)(C2)Oc2c1c(=O)oc1ccc(F)cc21 36379177 HIHJVXIFNAYLGQ-XUZZJYLKSA-N 452.459 4.918 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3c(F)cccc31)C1CCC1)CO2 40420595 YMDLBNGECVYLRP-GOSISDBHSA-N 453.533 4.657 0 1 JJAF in-vitro CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCCCC1 43016376 SCKBOYZYDHJYKS-NDEPHWFRSA-N 458.558 4.908 0 1 JJAF CC[C@@H]1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1 73161643 YFIOLYLOWBMXCB-NRFANRHFSA-N 485.606 4.544 0 1 JJAF COc1ccc(CCNc2nc(N(C)Cc3ccccc3)nc3cc(OC)c(OC)cc23)cc1 82131785 ZEURVYXJCXABSO-UHFFFAOYSA-N 458.562 4.947 0 1 JJAF COc1ccc(C2=NN(C(=O)c3cncc(Br)c3)[C@H](c3ccc(OC)cc3)C2)cc1 84727386 BSIKLNZHFJASIP-QFIPXVFZSA-N 466.335 4.853 0 1 JJAF CCCCC[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 95587332 NVZMDBQREWGWJI-GVOMISRNSA-N 481.677 4.948 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)c3)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598578 YVXVEUCSMYWIHO-HDICACEKSA-N 471.648 4.720 0 1 JJAF Cc1cc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1 96903975 XVADBNXXWUUZNB-AREMUKBSSA-N 467.613 4.690 0 1 JJAF Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(Cl)cc2)no1 100705942 BOZZLXRETJKGGK-UHFFFAOYSA-N 465.922 4.912 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 103276552 HINDIXMXYCPMFZ-SFHVURJKSA-N 479.002 4.644 0 1 JJAF COc1ncccc1-c1csc2ncnc(N3[C@H]4CC[C@H]3CC(COCCN3CCCC3)C4)c12 146513211 UHBFFSPUFZJYHT-PMACEKPBSA-N 479.650 4.622 0 1 JJAF O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](c5nc6cc7c(cc6[nH]5)CCC7)[C@@H]3O4)ccnc2N1 150329683 PVHIKHBFEDYUHJ-ISJGIBHGSA-N 450.498 4.766 0 1 JJAF COc1ccccc1[C@@H]1[C@H](C(=O)CC(C)(C)C(=O)O)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696625 NUNLNEMFOKWACI-XZOQPEGZSA-N 491.565 4.767 0 1 JJAF NC1=N[C@](CF)(c2cc(Oc3cc(Br)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1 223528662 BLTKBPLCDMBXIL-XJKSGUPXSA-N 466.204 4.606 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3c(F)ccc(Cl)c3F)cc2[nH]1 226176568 JFABRSJDUKUVAB-HSZRJFAPSA-N 484.846 4.527 0 1 JJAF COC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1 254093112 NFTRTTWPZBZTLY-YHBQERECSA-N 474.605 5.179 0 1 JJAF COc1ccc(SC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 299814946 NETUYDODGXRVTL-JIPXPUAJSA-N 465.615 4.813 0 1 JJAF CCCC1(c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)CCC1 586877830 RIUYSTRSSWKHMO-UHFFFAOYSA-N 456.529 4.756 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)[C@H](C)c3ccc(C)cc3)[nH]c2c1 586894254 ZDNMJJWHJYMHOD-WAIKUNEKSA-N 451.548 4.518 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3C[C@H]3c3cccc(F)c3)nc1-2 587162276 UXVJEXQOVRQKMY-OALUTQOASA-N 494.509 4.896 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3ccc(Br)nc3[nH]2)ccc1Cl)c1ccc(F)cc1 587172046 XHOLOEHOTCMWCT-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF COc1cc2c3c(c1)O[C@](C(=O)c1ccc(OC)c(OC)c1)(c1ccccc1Cl)[C@@H](C2)C3=O 587417286 BPCUSMBUVBEUGS-HFJWLAOPSA-N 464.901 4.892 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)c(I)c1)[C@@H](C2)C3=O 587428798 QZAGHSFMMKQGET-APPDUMDISA-N 471.088 4.551 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@H]1CC[C@H]2N(C(=O)OCc2ccccc2)C1 587588787 SILWEXCZZNECFL-INPPHVCUSA-N 457.482 4.524 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(C23CC4CC(CC(C4)C2)C3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599680 YUQPIMMLRJWXRC-ZJSQIRDNSA-N 490.552 4.831 0 1 JJAF O=C(c1ccn(COc2cccc(Cl)c2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587652986 ARGVKSODZYVMGU-UHFFFAOYSA-N 492.869 4.917 0 1 JJAF COC(=O)COc1ccc(Br)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587675961 CIFKCXTYIOSTMF-OVWNDWIMSA-N 487.163 4.526 0 1 JJAF COC(=O)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1 587676630 HUEFWZXCBJAHCR-VVVCHXIZSA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(c3cccc(Br)c3)C2)N1 587684967 WYMACRQMQJYJSA-CWTRNNRKSA-N 454.181 4.991 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587691622 HAYDGYGNZYUWSD-FVINQWEUSA-N 489.168 4.805 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587707464 VYOREADSDSBBQT-QKVFXAPYSA-N 482.296 4.841 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc3oc(N)nc3c2)N1 587744980 IRAJINJIKQXTFJ-NPMABZOXSA-N 452.327 5.138 0 1 JJAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587760335 PDSQVUBUVVIDLR-LFVRLGFBSA-N 473.342 4.603 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccc(S(C)(=O)=O)c2)N1 587849999 NWMAHQKXCCHOQP-IQMFZBJNSA-N 474.395 4.818 0 1 JJAF O=C(c1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653724642 XKBGQXMBRCPCCL-UHFFFAOYSA-N 466.969 4.669 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCN3CCC[C@@H]3C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683557 ZDWOHAFMOCEBCD-CJFMBICVSA-N 474.523 4.875 0 1 JJAF COC(=O)[C@H](C)Oc1ccc(Br)cc1[C@@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962714361 OIYNMDXTTUVVSV-PGKMIFDNSA-N 494.426 4.982 0 1 JJAF COc1cccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1OCc1csc(C)n1 962728581 FJOHMHSUIBJXPX-UYAOXDASSA-N 462.493 4.774 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2cccc(C3OCCO3)c2)N1 962972306 IGMCWOAFNDNJCS-CJFMBICVSA-N 471.887 4.554 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)Cc1cc(F)ccc1Br 963133727 CCGNUPFVZJPXGS-QRWLVFNGSA-N 485.375 4.749 0 1 JJAF Cn1cc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)cn1 1772612509 KIDLIVLNXRZSJP-KNQAVFIVSA-N 476.572 4.596 0 1 JJAF CCOc1cccnc1Nc1ccc2c(c1)[C@]1(CCOC(=N)N1)c1cc(OC)cc(F)c1O2 1772634173 SDQYMEUFNUKCHL-XMMPIXPASA-N 450.470 4.666 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)CC2 1857538580 YEPNSNZDXAJYIE-NRFANRHFSA-N 464.969 4.883 0 1 JJAF Cc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(N[C@H]5CC[C@](C)(O)CC5)n4n3)nc2c1 1857549533 YEIFVKWGJBMEBQ-GEQDBVPJSA-N 471.609 4.662 0 1 JJAF COc1cc([C@H]2CC(c3cccc(O)c3)=NN2C(=O)OCc2ccccc2)cc(OC)c1OC 1857568407 PIUNJAUGRWQMFL-JOCHJYFZSA-N 462.502 4.906 0 1 JJAF CN(C)CCCCC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@H]3C=CC=C[C@H]3C2=O)cc1 1857651395 VKBWYLIYECVUJI-LOSJGSFVSA-N 474.580 4.601 0 1 JJAF CCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@@H]1C(=O)C(C)(C)C(=O)[C@H](C)[C@]1(C)O)OC 2356551296 YISCQTHSBLSJHQ-AVVAAUGASA-N 484.077 4.728 0 1 JJAF COc1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)cc2)cc1 2108609 VBMISHSFTQAGMC-MUUNZHRXSA-N 480.524 4.669 0 1 JJAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3COC[C@@H]32)OCO4)cc(OC)c1O 3800868 BMJWRZLUIIQSKY-JZKJUIAGSA-N 461.514 4.699 0 1 JJAF C[C@@H](NC(=O)N1CCC[C@H]1C(=O)OCCCc1ccc(Br)cc1)c1ccccc1 13441727 OTMXBUATWKZWBL-UTKZUKDTSA-N 459.384 4.860 0 1 JJAF COc1cc(C[C@H]2NCCc3c2[nH]c2ccc(C)cc32)cc(I)c1OC 26666188 CFFWLJFPRZRIAJ-GOSISDBHSA-N 462.331 4.528 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3O[C@@H](NCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC 34528009 CUKBCVYSDUVKMO-IJLGGOBLSA-N 463.530 4.717 0 1 JJAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C(C)C)cc1)N2C/C=C/I 36270681 IFHWCFRFKGCQMZ-UFGJNTQOSA-N 453.364 4.868 0 1 JJAF Cc1ccc(N(C(=O)c2cccc(C)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 40836081 JXFSLJLAHMUBPB-UHFFFAOYSA-N 458.539 4.548 0 1 JJAF Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 45258264 AKWQKQSOQHKIRO-JOCHJYFZSA-N 461.953 4.949 0 1 JJAF Oc1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3n2C2CCNCC2)cc1 45302686 MORDGMIKUOLFER-UHFFFAOYSA-N 467.617 4.656 0 1 JJAF Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)c3)nc21 49035884 MKCPHZIZPGTJIW-UHFFFAOYSA-N 486.363 4.775 0 1 JJAF CCCCOCCCNC(=O)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082181 CAMQBRLOVUVABP-HSZRJFAPSA-N 451.567 4.572 0 1 JJAF COc1cc2nc(NCCCn3ccnc3)nc(NCc3ccccc3Cl)c2cc1OC 82131787 RKAAIIVWXZOPNV-UHFFFAOYSA-N 452.946 4.611 0 1 JJAF CC(C)CCNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](c1ccccc1)CN2 82224456 CSMHWKKUIIHFSL-HXUWFJFHSA-N 473.404 4.838 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(OC4CCCCC4)nn23)cc1 113138478 RBAVSBFLKYEEFX-UHFFFAOYSA-N 489.620 4.839 0 1 JJAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1 114344445 ARSUCYDDYANZMC-GOSISDBHSA-N 476.540 4.945 0 1 JJAF Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3cnccn3)CC2)c1 144443701 MLKNBUWEPKBNER-UHFFFAOYSA-N 466.376 4.792 0 1 JJAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ncc(Cl)cc3Cl)cc1[C@@]21N=C(C)C(N)=N1 169708550 ROJZGNGSPMMZLM-KGMOOGKZSA-N 486.403 4.757 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2ccccc2Br)cc1 299871009 XMTCAQKSSUEVTO-NZQKXSOJSA-N 482.403 4.625 0 1 JJAF CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1 584904937 UFLRBTMJLDXXGQ-UHFFFAOYSA-N 485.979 5.237 0 1 JJAF in-vitro CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)cc1 586938400 JFYWXADKMVNMOY-SNVBAGLBSA-N 492.317 4.968 0 1 JJAF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587019247 WANSOUOYOQEIGQ-UHFFFAOYSA-N 467.403 4.967 0 1 JJAF CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345089 IKJWFDAUCWMQJH-ZEQKJWHPSA-N 460.461 4.615 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546065 NQVBZLSROWXBRL-QPPBQGQZSA-N 483.314 4.965 0 1 JJAF COc1cc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Cl 587547856 VAWGLDHOIXXSPD-ZJSXRUAMSA-N 454.862 4.776 0 1 JJAF O=C(O)Cc1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587605264 YQICUBSFDUJPHL-LBNVMWSVSA-N 452.462 4.925 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1 587608471 QXMSPHOVXNKNDX-JYFHCDHNSA-N 475.522 4.616 0 1 JJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc21 587731047 JTLPSKMKRNFKAY-YTEVENLXSA-N 463.322 4.704 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2[C@@H](Cc2ccccc2)C(=O)O)N1 587758844 YJRYOSFIWFYQLR-RWGOJESNSA-N 457.343 4.882 0 1 JJAF Cc1c(C(=O)O)oc2ccc(CC[C@]3(C)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)cc12 962673836 VLFHPHAQRFKUCT-VSGBNLITSA-N 472.541 4.934 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(CCc3c(Br)ccc(F)c32)N1 962704047 UCQWKKKJWRLVER-MAUKXSAKSA-N 462.212 4.535 0 1 JJAF Cc1cc(C)cc([C@]2(c3ccc(CN4CCCC4)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962900320 PNBYHPAVDWGJOJ-YTMVLYRLSA-N 458.577 4.929 0 1 JJAF CNc1nc(N)c([C@@]2(c3ccccc3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)s1 962955385 KRBXRWSJIWXOEB-QHCPKHFHSA-N 474.552 4.729 0 1 JJAF COc1cccc2cc3c(nc12)[C@]1(C=C2[C@@H](O)C[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]2(C)CC1)NCC3 963058081 QFNAEKARVRLXBG-MAPMERQYSA-N 488.672 4.879 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(Oc3ccccc3)cc2)NCCc2c(C(=O)O)cccc21 963118346 CAJCINLMXDNFNH-MUUNZHRXSA-N 484.508 4.779 0 1 JJAF Cc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1 963165465 BPGMIXHSBAKJLX-GHTZIAJQSA-N 455.860 4.683 0 1 JJAF COc1ccc2c(c1OC)[C@](C)([C@@H](N=O)c1ccccn1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963818938 VCQPQOMQSQMQGJ-XTEPFMGCSA-N 498.539 4.571 0 1 JJAF CCS(=O)(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-n4cccn4)ccc32)c1 1772593310 BZZAURTUOCLCSA-UHFFFAOYSA-N 479.512 4.918 0 1 JJAF O[C@@H](COc1cccc2ncccc12)CN1CCN([C@H]2c3ccccc3[C@H]3C[C@H]3c3ccccc32)CC1 1772603745 OBNAQKJYNBZASY-YIIDUQBOSA-N 491.635 4.966 0 1 JJAF Cc1ccccc1-n1nc(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)cc2)c(C)cc1=O 1772620357 LUCCIHRGBDBWOV-UHFFFAOYSA-N 451.486 4.722 0 1 JJAF COc1cc(NC(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857549185 IXBQYIJFDYAVJA-UHFFFAOYSA-N 495.971 4.634 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3n2)cc1Cl 1857593290 VLJRTILMZZXMMB-UHFFFAOYSA-N 468.985 4.511 0 1 JJAF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356438841 VIJCVYMDNFFBAQ-CUJBYTDKSA-N 450.704 4.771 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C=C1NCCc2cc(O)c(OC)cc21 2356460725 HGKUIFWBUIVOMP-PWAGRJGVSA-N 464.606 4.550 0 1 JJAF CC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC[C@H](O)C[C@H](O)[C@H](CC(C)C)[C@H](O)c1cc(O)cc(O)c1 2356652033 MJNVZYOTLNCHGR-AFHYZACDSA-N 466.659 4.963 0 1 JJAF CC1=C[C@H](CN(C(=O)C2CC2)C(=O)C2CC2)[C@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccncc2)o1 2356729016 ZWKOFZKEGPKOJA-ZLNRFVROSA-N 462.594 4.704 0 1 JJAF O=C(OCc1cn([C@H]2C[C@H](c3ccccc3)N(CC3CCCCC3)C[C@@H]2O)nn1)c1ccccc1 61923863 PGOUIMJRWRNNGN-PVHODMMVSA-N 474.605 4.564 0 3 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)C1 4077245 HYOZWQGZKFNMFM-NSHGMRRFSA-N 475.998 4.619 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCCOC 4214576 SQIKNKRZDVQAKH-PMACEKPBSA-N 455.393 4.624 0 1 JJAF O=C(Nc1ccccc1C(=O)NCc1ccccc1)/C(=C/c1ccccc1O)NC(=O)c1ccccc1 5835157 GHMZCKVFIHXXMB-XHPQRKPJSA-N 491.547 4.732 0 1 JJAF CCOC(=O)CNC(=O)c1ccc(C)c(-c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)c1 13535223 YQUCYDWNYGQJCS-UHFFFAOYSA-N 496.567 4.888 0 1 JJAF CCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2 13826241 BBSNOGQRNQKZRL-UHFFFAOYSA-N 469.603 4.852 0 1 JJAF O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)[C@@H](c1ccccc1)NC21Cc2ccccc2C1 28764060 HEPQVZVAIWEDTC-DNVJHFABSA-N 463.364 4.981 0 1 JJAF O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2cccnc2)cc1F 28979486 JHSDONNXLGECJP-HSZRJFAPSA-N 495.963 4.778 0 1 JJAF CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)c1ccc(-c2nc(N)sc2CC(C)C)o1 29055135 HOOCGGFHDGMWKY-IWAYBZMOSA-N 477.523 4.622 0 1 JJAF COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H](C)N1CCOCC1 40913472 SBGGEGBXNPOMAC-WUTVXBCWSA-N 484.959 4.995 0 1 JJAF CN1C(=N)C([C@@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)C(=N)N(C)C1=O 45254604 PMYTVTUSZFPFBE-PYUWXLGESA-N 459.333 4.633 0 1 JJAF CC(=O)NCCn1c(-c2ccc(-c3ccc(Cl)cc3)o2)nc2c(NCC(C)C)ncnc21 82178008 NUNNCGAPVLKODX-UHFFFAOYSA-N 452.946 4.611 0 1 JJAF O=C1CCCN1CCCn1c(C2CCCCC2)nc2c(NCCCc3ccccc3)ncnc21 82179924 OZGQBDGJDWPKBK-UHFFFAOYSA-N 460.626 4.931 0 1 JJAF COc1cc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216608 SXBBSHTYDCIICD-UHFFFAOYSA-N 496.583 4.691 0 1 JJAF CCN(CC)CCOc1cc2ncnc(Nc3ccc(NC(=O)OC)c(C)c3)c2cc1OC 84636082 JNGAPGWGASMQDL-UHFFFAOYSA-N 453.543 4.589 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873349 GPFODQBHIQYTPG-STROYTFGSA-N 471.601 4.819 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3ccccc3OC)[C@H](C(=O)OCC)C(O)=C2[C@H]1c1ccccn1 103351344 OHFDSMZYBXSWEI-DKLXNKCPSA-N 490.556 4.644 0 1 JJAF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3F)n2)C1 105179398 CLHBOEUSRCQCMF-ROUUACIJSA-N 450.533 4.877 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CCCCN1CC2 113109624 NXUPLFWAAXGUHK-XMMPIXPASA-N 458.537 4.525 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCCCC3)c(F)c2)n1 205153864 QACQWPWIMWZTHR-HRAATJIYSA-N 469.561 4.833 0 1 JJAF COc1ccc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)cc1C(F)(F)F 205418880 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498.362 4.678 0 1 JJAF O=[S@](CCCc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Br)cc1 586961582 WFKRLAALJIWQFG-HSZRJFAPSA-N 458.175 4.534 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc6ccccc6c5N)[nH]c4c3)cc2)CC1 587253916 SOMDWALYPRUMSG-UHFFFAOYSA-N 490.611 4.965 0 1 JJAF COc1ccc([C@]2([C@@H]3CCCN3C(=O)OC(C)(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587395946 PKUARQPVZGRIJB-NVQXNPDNSA-N 452.551 4.846 0 1 JJAF O=C(O)c1ccoc1COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587617404 PDWCEYDXTQTOOJ-RCZVLFRGSA-N 458.422 4.965 0 1 JJAF CCOc1ccc(-c2nn(-c3nc(C)c(C)nc3Cl)c(=O)c3ccccc23)cc1OCC 587668277 HTYQJZRMBKSOLZ-UHFFFAOYSA-N 450.926 4.910 0 1 JJAF C[C@H]1CCc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2ccc(F)c(Br)c21 587736693 BLTQGOHIMZBZFY-JQLIAFOBSA-N 493.323 4.767 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587761253 ORIFARKPJNMUTC-RKFVTTHHSA-N 457.384 4.710 0 1 JJAF COc1cc(CCCC(=O)O)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808864 QZKQOSROMJTQOY-VERVWZFWSA-N 466.347 4.636 0 1 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QGNABTWHAWMQBE-AREMUKBSSA-N 474.586 4.629 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(Cn1nnc(-c2ccccc2F)n1)c1ccc(Cl)cc1 963613227 URPLSFAZNMUWSS-QMTYFTJSSA-N 493.970 4.628 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NCCc1cccnc1)CC3 1772636787 BGGIEPYJBOWGDX-QFIPXVFZSA-N 466.610 4.744 0 1 JJAF COCCOc1ccc([C@]2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772640334 PWUMRLWMPRUWGH-MHZLTWQESA-N 477.536 4.771 0 1 JJAF CN(Cc1ccccc1)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(C(F)(F)F)cc1 1857544841 IWAWHQYTHWFFRD-UHFFFAOYSA-N 478.536 4.525 0 1 JJAF O=C(c1ccc(-c2cccc(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1 1857582096 YVYGLVOVNCTONX-UHFFFAOYSA-N 497.998 4.828 0 1 JJAF COCCN[C@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2[C@@H](c2ccc(Cl)c(F)c2)C1 2356608416 OLCAPHIUIBWTFV-UZPHGZDFSA-N 485.987 4.541 0 1 JJAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@]14C=C[C@H]5C[C@@]1(C[C@]41CCC[C@@H]1[C@H]5NCCNC1CCCCC1)[C@@](O)(C3)C2 2356771461 YCVUXZLAQBBJDL-QGRBHXBDSA-N 492.748 4.718 0 1 JJAF CNc1nc2cnc(Nc3ccc(C(=O)N(C)C)cc3)cc2n1-c1cccc(C(F)(F)F)c1 82083230 MRJFHXJLSHDEPP-UHFFFAOYSA-N 454.456 4.926 0 3 JJAF CCc1ccc([C@@H]2CN3C(=O)CN(Cc4ccco4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2128054 KCFDBDXVRJFLDM-RBISFHTESA-N 453.542 4.555 0 1 JJAF biogenic CN1[C@@H](C(=O)NCc2cccc(Br)c2)C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 13660671 IHBDJYMHOLWISV-SXSPYAJSSA-N 475.390 4.643 0 1 JJAF COc1cc(Br)cc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccc(F)cc2)c1OC 13834045 LPJUXGCWOZCVCP-IHWFROFDSA-N 491.401 4.921 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1 16052234 SWYJAQWTBADJTB-RHGYRFJNSA-N 458.580 4.598 0 1 JJAF in-vivo CCCCCCC(=S)NCC(=S)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26496050 FNZKCWXEVYFTES-UWTBYEHGSA-N 454.702 4.786 0 1 JJAF CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1 26724774 FGESEXRYOVBTIB-UHFFFAOYSA-N 464.562 4.817 0 1 JJAF O=C(O)[C@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1 28138248 RPDQRDHGKSEOQI-GOSISDBHSA-N 460.832 4.907 0 1 JJAF O=c1cc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12 28359759 JKTJITWEYIUMJV-UHFFFAOYSA-N 471.218 4.706 0 1 JJAF COc1ccc(-c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)oc3ccccc23)cc1 29125755 GEZTVPYQSWVJPR-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1 39470908 NZNPFJXXZSFJKB-FYYLOGMGSA-N 471.605 4.805 0 1 JJAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)[C@@H]2SC1 40466100 QZJGGAQFHRCDDQ-GJZUVCINSA-N 496.592 4.865 0 1 JJAF CC(C)(C)OC(=O)n1ccc2cc(CNC(=O)N3CCN(Cc4ccc(F)cc4)CC3)ccc21 40918317 KWJZIRGHSFZOJH-UHFFFAOYSA-N 466.557 4.591 0 1 JJAF O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](N1CCC(N2CCCCC2)CC1)CC3 45320159 QACAKMZSHDZBFH-XMMPIXPASA-N 490.717 4.898 0 1 JJAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 73165758 UQXQQHVXXBKJCQ-RUZDIDTESA-N 479.020 4.717 0 1 JJAF COc1cc2nc(NCCCCCO)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129191 SWJLZCYUYQYABG-UHFFFAOYSA-N 464.488 4.852 0 1 JJAF CNC(=O)c1ccc2nc(-c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)[nH]c2c1 96258125 RKQKUPXMLIKOIB-SNVBAGLBSA-N 475.307 4.864 0 1 JJAF CCN(CC)C(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(NC(=O)[C@H]3CCOC3)cc2F)CC1 103227745 PIERBKCRZATOBV-NVQXNPDNSA-N 481.612 4.669 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccccc1F 113880254 SKZHCFREKHNDGG-QFIPXVFZSA-N 487.959 4.752 0 1 JJAF NC(=O)c1ccc(-c2nccc3c(-c4cnc5nccnc5c4)cccc23)cc1NC1CCC(O)CC1 145503878 YKOFXEGNKZSUHG-UHFFFAOYSA-N 490.567 4.721 0 1 JJAF CCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1 149243548 AFHVGEIXWXGUNT-UHFFFAOYSA-N 451.958 4.527 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3ccccc3)c(-c3cccc(F)c3)c1=O)C2 299855899 HBVBWRXJRMIUKM-LJQANCHMSA-N 484.527 4.985 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)nc(-c4ccccc4)cn23)cc1 299865104 NEKRJWRVUAHIFG-UHFFFAOYSA-N 467.573 4.794 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 299877365 HCTISGDNWFDKTH-ATANYPMXSA-N 453.341 4.748 0 1 JJAF CSc1sc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(Cl)c1S(=O)(=O)C(C)C 586919776 HKANHSBHYBLKIO-UHFFFAOYSA-N 456.924 4.609 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586959478 KZIQQHZEGASIQI-UAOJZALGSA-N 473.982 4.697 0 1 JJAF Brc1ccc2c(cnn2CCc2nc3c(Br)cnc(Br)c3[nH]2)c1 587002927 QKRIQDYPJBCDKC-UHFFFAOYSA-N 499.992 4.838 0 1 JJAF O=c1c(-c2nc3ncnc(Cl)c3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110603 CIBYEIRYIPIUOT-UHFFFAOYSA-N 473.764 4.921 0 1 JJAF Cn1nc(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130786 RBJGJEAWIAYFPD-UHFFFAOYSA-N 460.444 4.665 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)C(C)(C)C 587202401 AFBVJNVPRHKQMW-SNVBAGLBSA-N 478.762 4.698 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@@H]1CC[C@]2(O)C(=O)CO 587215769 MRMZJRKIOUNXMJ-BNDLXOTJSA-N 457.614 4.808 0 1 JJAF COC(=O)c1cccc2c1c([C@H]1CC(=O)c3cc(C)cc(N)c3O1)cn2C(=O)OC(C)(C)C 587389765 JOWSPVZOTCJNCR-HXUWFJFHSA-N 450.491 4.808 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587409600 MWTVFEOCRIGORE-MHZLTWQESA-N 472.566 4.833 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CC[C@]4(C)[C@H]5CC[C@]6(C)C(=O)CC[C@H]6[C@@H]5CC[C@H]4C1=O)[C@@H](C2)C3=O 587447275 OZYFBDDUVSTSNK-GNJCLLDDSA-N 462.586 4.972 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(C=C(Cn3c(=O)oc4ccc(Cl)cc43)OC=C1OC)CC2=O 587459442 DIZKQVWBVGKBRI-VWLOTQADSA-N 483.904 4.712 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)([C@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587474636 GTMLKMFEOWSNPZ-MRDQGFSESA-N 475.582 4.649 0 1 JJAF CC(C)CCS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605491 CZDNNABVRHZMRI-WIOPSUGQSA-N 452.528 4.915 0 1 JJAF Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)ccc12 587656799 PFKXZJZEONLGIC-HNNXBMFYSA-N 488.446 4.864 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587768308 UJNFVKRVUYYHRG-IQMFZBJNSA-N 461.375 4.603 0 1 JJAF Cc1ccc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCOCC3)nc2c1 587774874 PWNUQXQPBKMISS-NPMXOYFQSA-N 470.386 4.905 0 1 JJAF Cc1nc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)ccc1Br 621478097 AFXCVQMNKJIMIV-MRXNPFEDSA-N 458.385 4.908 0 1 JJAF CC1(C)C[C@@]2(N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2cc(Br)ccc2O1 962631652 LGICHCPDMCLGGG-JLTOFOAXSA-N 486.284 4.751 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)c2ccsc2CCN1Cc1cccnc1 962996020 NZDJPISJQJGGPY-HHHXNRCGSA-N 456.567 4.730 0 1 JJAF CC(=O)NCC[C@@H](CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1 1857576704 QZGRKSYSRAZOGU-NRFANRHFSA-N 453.631 4.847 0 1 JJAF O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(N3C[C@H]4CCNC[C@H]4C3)c(F)cc2c1=O 1857605910 SGLLNBHYMSXQFV-PKTZIBPZSA-N 497.570 4.600 0 1 JJAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(CC(F)F)cc1 1857766437 CRLWUEKRPIBHKB-IBGZPJMESA-N 494.510 4.707 0 1 JJAF CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(C(F)(F)F)cc4)n3)nc2)CC1 1911579349 UWBCXDANPWJDRP-UHFFFAOYSA-N 463.895 4.783 0 1 JJAF CC(C)=CCCC1=C2[C@H](C[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CCC(=O)[C@H](C)[C@@H]4[C@@H](O)C(=O)[C@@]23C)OC1=O 2356334788 NFNDYUWVWPAOET-ULPXIXFGSA-N 468.634 4.962 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC1(CCCCC1)O2 776731 VECKRVCDWKHARR-LADGPHEKSA-N 495.689 4.720 0 1 JJAF CC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 776760 IYHCPNIDXOOEDC-QFQXNSOFSA-N 477.649 4.942 0 1 JJAF O=S(=O)(N[C@H]1[C@H]2CC[C@@H]1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1 28352325 SHGFOKQUEANRHO-GLDPYIMESA-N 495.110 4.738 0 1 JJAF CCCCN(CC)C(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@@H]12 29752685 BXMHOPHGWYNHDN-UIOOFZCWSA-N 464.606 4.969 0 1 JJAF CNC(=O)CN1CC[C@@H]2[C@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 36331817 YURQMMUFTHDOOJ-OFAXGOBFSA-N 468.613 4.980 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1 36383634 UGBQIZTYNRDNEE-RKIOOEGSSA-N 466.578 4.692 0 1 JJAF Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCC3)cc2)n(-c2cc3ccccc3cc2C(=O)O)n1 40577168 KJNJRVVKTVSYKD-UHFFFAOYSA-N 467.529 4.706 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C 49035120 HIRZFMOIKMLUHF-UTKZUKDTSA-N 463.529 4.553 0 1 JJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072655 SBTLWLMCNYUGIU-IBGZPJMESA-N 475.492 4.630 0 1 JJAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82127228 DEPSAURMDXWHRB-INIZCTEOSA-N 462.472 4.869 0 1 JJAF O=C(NC1CCCC1)N[C@@](Cc1ncn[nH]1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 95557528 NIBYTEPUYKYLFX-NRFANRHFSA-N 496.896 4.739 0 1 JJAF CCNC(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1 96272903 GGILYYFFOHRFRB-VWLOTQADSA-N 478.568 4.819 0 1 JJAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)N3CCC3)c2)cc(-c2ccc3ncsc3c2)n1 141821724 QJSASJRVRYFQSO-INIZCTEOSA-N 459.575 4.846 0 1 JJAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H]([C@@H](c1ccc(Cl)cc1)C(C)C)NCC2 147453194 VRWFSKPQRDLAIG-RPWUZVMVSA-N 465.059 4.675 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1-c1ccsc1)C(=O)O 169352682 LIFOMKVRGVDGEU-RXVVDRJESA-N 499.610 4.570 0 1 JJAF CC[C@H](C)C(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 202439988 GNTGVQVCJCVFOJ-NSHDSACASA-N 484.338 4.572 0 1 JJAF CCc1ncc(Cc2ccc3cccc(NS(=O)(=O)CC)c3n2)c2cc(OC)c(OC)cc12 205659599 HSWNXHNMEYYLSG-UHFFFAOYSA-N 465.575 4.715 0 1 JJAF COc1nc(-c2ccc(C(F)(F)F)cc2OC)c2ccc(S(=O)(=O)Nc3nccs3)cc2n1 215522023 CYRSIDVMHHGDIU-UHFFFAOYSA-N 496.492 4.590 0 1 JJAF CS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(NCc5ccccc5Cl)n4)ccnc3[nH]2)CC1 226038524 XDGVRGRTGMKFBC-UHFFFAOYSA-N 494.020 4.939 0 1 JJAF COc1cccc([C@@H]2[C@@H](C)C[C@H]3CC(=O)N[C@@H](c4cccc(OC)c4)[C@@H](C)CC=CC(=O)N32)c1 254017966 PQYBFEBEHIYHIZ-NULJKDNBSA-N 462.590 4.826 0 1 JJAF COc1ccc2c(c1)NC1(CCC(NC(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2 299823135 KERGPEHQCLRISX-UHFFFAOYSA-N 460.578 4.554 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)ccc1Cl 586963327 HOVLYVGNHWUSKX-UHFFFAOYSA-N 481.944 4.672 0 1 JJAF COC(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1OC 587072570 YUTTYPVPTUVTEO-KRWDZBQOSA-N 459.930 4.820 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4cc(C)c(C)cc4O[C@@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O 587455333 MIPVGVJTKNYGTO-XCZVAFSMSA-N 472.493 4.529 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(C(C)C)ccc2Oc2nc(N)c(C(=O)O)cc21 587472577 KIFVWGMTCNCSEO-MHZLTWQESA-N 474.513 5.158 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccc3c(c2)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587534737 FTZOSFWOQWNIAZ-MUUNZHRXSA-N 456.494 4.944 0 1 JJAF CS(=O)(=O)c1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587607399 MJECHQUNDIANIV-SQHAQQRYSA-N 472.518 4.701 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610925 RFVVHXSWBPCHNT-SVEHJYQDSA-N 496.471 4.767 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)N1 587760456 KBBXQOJFVJSXKZ-VBHDVNTPSA-N 483.422 4.754 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 587770796 RCLUKTNVORLUKA-MYYSRTQBSA-N 451.339 4.913 0 1 JJAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793865 NVWSKHWOJNTSFR-OYHNWAKOSA-N 450.348 4.658 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1cnc(Cl)cc1NC)N2C(=O)OC(C)(C)C 962722219 YFQDOSXQZRSQHJ-GBXCKJPGSA-N 475.948 4.656 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@@]2(CCCc3cc(I)ccc32)N1)C(F)(F)F 962766706 OUALZZLJNIBQOB-PKOBYXMFSA-N 471.260 4.517 0 1 JJAF COc1cc([C@]2(CC(=O)C(F)(F)F)NCCc3cc4cccc(OC)c4nc32)ccc1OC(F)F 963049172 ASXKSSSRSITWKR-QHCPKHFHSA-N 496.432 4.764 0 1 JJAF Cc1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2CCC(C)C 963190096 WLXUBQHVRUMIRM-WMZHIEFXSA-N 480.914 4.902 0 1 JJAF COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(COCCO)cccc4n3)c(C)c12 1772620522 QLAHCXKKWBTTTQ-UHFFFAOYSA-N 478.570 4.868 0 1 JJAF Cc1ccc(NC(=S)N2CCN(c3nc(=O)c4cc(C(F)(F)F)ccc4s3)CC2)cc1 1772649155 WSRXJKUKCNNZSD-UHFFFAOYSA-N 464.538 4.503 0 1 JJAF CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12 1857575387 VJZZFNCZFZDYQL-QHCPKHFHSA-N 495.645 4.700 0 1 JJAF COc1cccc(C(=O)Nc2ccc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)cc2)c1 1857617054 QGFJGWWPYWHAMY-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF O=C1/C(=C\c2ccncc2)c2c(ncn2COCc2ccccc2)CCN1Cc1ccccc1 1857644674 CIJHWNYUCHIZRQ-UQQQWYQISA-N 450.542 4.578 0 1 JJAF CCCCOC[C@H]1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(OC)cc3)cccc2O1 72136734 XRFIYALHHNTRLQ-OAQYLSRUSA-N 463.596 4.856 0 3 JJAF COC(=O)[C@@]12C=C3CC(c4ccc(C(F)(F)F)cc4)=C3C(=O)N1Cc1[nH]c3ccccc3c1C2 96018514 RSNHTVCEZDWDEM-VWLOTQADSA-N 464.443 4.781 0 3 JJAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 775097 XGRZWQHAUFZCHU-HXUWFJFHSA-N 460.505 4.880 0 1 JJAF COc1ccccc1[C@H]1CN2C(=O)CN(CCc3cccc(F)c3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2133557 XMPLKVJQKSQTNG-WVXBCFDCSA-N 497.570 4.590 0 1 JJAF biogenic COC(=O)c1c(C)c2c(c(C)c1OC(C)=O)OC(=O)c1c(C)c(Cl)c(OC(C)=O)c(Cl)c1O2 3978597 LQYARKHDHYZSCT-UHFFFAOYSA-N 497.283 4.881 0 1 JJAF biogenic CCCCCCC1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCN1CCOCC1 4212429 FPHSPNNDTBPJBN-SVBPBHIXSA-N 463.622 4.816 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCc1ccccc1F 4296714 OKAXUIJRJGLKAZ-VPUSJEBWSA-N 492.547 4.692 0 1 JJAF O=C(NCCCN1CCCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296895 JFMICGOLWLIQGF-UNMCSNQZSA-N 464.368 4.826 0 1 JJAF O=C(O)Cc1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442089 ZEYKKDIJNGWYAA-SFHVURJKSA-N 465.399 4.525 0 1 JJAF C[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 13671809 FHIQLPQRFYGADP-FQEVSTJZSA-N 460.832 4.907 0 1 JJAF Cc1cc2c(cc1[C@@H](C)C(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 13801665 FUMIZNBXGCMQOQ-SNVBAGLBSA-N 468.940 4.522 0 1 JJAF Cc1nn(C(C)(C)C)c2nc(C3CC3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c12 13888058 DULNAQMYAAMEEA-XICOBVEKSA-N 481.568 4.778 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCc1ccc(F)cc1 16043260 FMUMQSCJKFRDAR-SQHAQQRYSA-N 487.962 4.888 0 1 JJAF biogenic COCCOc1cc(C)c2c(c1C)C[C@@H]([C@@H](C)C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2 25209183 FVYZPMNYXZWLSP-IRLDBZIGSA-N 468.613 4.558 0 1 JJAF biogenic O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@]1(O)c1ccc(C(F)(F)F)cc1)CC2 38147523 RJCOLWKHVTYCRE-FXSPECFOSA-N 490.541 4.971 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 40828738 XJBFLDPQXFLSAX-YZZONZIWSA-N 457.614 4.859 0 1 JJAF COC(=O)c1ccc([C@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 45254971 IQZRAYIHGHWJCX-KCZVDYSFSA-N 490.478 4.922 0 1 JJAF O=C(CCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 45338299 HVXIJVXIKLTHRE-HHHXNRCGSA-N 468.041 4.803 0 1 JJAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@@H]4CCCNC4)c(C)c3oc2=O)ccc1O 71330144 BUXIZSXPDPJWIN-OAQYLSRUSA-N 462.546 4.699 0 1 JJAF Cc1nc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cs1 72101931 HBGBRPOKVKQCON-OAQYLSRUSA-N 460.525 4.849 0 1 JJAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 73162709 DAKGBQHJIABEQG-RUZDIDTESA-N 497.010 4.857 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc(C)c1 82147143 TZWQVQZRCIMUCX-UHFFFAOYSA-N 496.567 4.774 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3ccccc3)s2)cc1 82162873 GLSNYAHHTLESFX-UHFFFAOYSA-N 471.586 4.611 0 1 JJAF COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)cs1 84462531 LDQRJOZTSIXFDZ-UHFFFAOYSA-N 458.425 4.899 0 1 JJAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC[C@H]4CCCNC4)c(C)c3oc2=O)ccc1O 95596440 IFSDSGNRLGATJY-IBGZPJMESA-N 476.573 4.946 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)O3)cc1 95729176 BGBNYPAXZACODN-BUEREQSYSA-N 491.607 4.548 0 1 JJAF CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21 95921045 CPSBEKUNRLHZKJ-UHFFFAOYSA-N 455.493 4.890 0 1 JJAF in-vitro CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(=O)[C@H]3CC[C@H](COc4ccccc4)CC3)c(F)c21 103023512 GUZOOGUKERROMJ-IYBDPMFKSA-N 484.499 4.822 0 1 JJAF S=c1n(CN2CCOCC2)nc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 103189543 SFRLUTAJBILIRL-UHFFFAOYSA-N 465.804 4.776 0 1 JJAF CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c23)cc1 138586556 GEDQGDSEWVEELN-UHFFFAOYSA-N 457.515 4.543 0 1 JJAF CN1CCN(CCCC(=O)O[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 195448889 WYGCTGIFKJHZIM-FRPUBETFSA-N 489.704 4.608 0 1 JJAF Cc1cccc(F)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)CC2)c(C)o1 205191081 ZGBZOSFEJVDGGY-BGYRXZFFSA-N 484.660 4.794 0 1 JJAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)CCCCCCC(=O)O)[C@H]1CO 205424131 WIROKFIXMSBIFE-GNMGOMLTSA-N 468.569 4.618 0 1 JJAF CC(C)(O)[C@H]1CC[C@](C)([C@@]2(O)CC[C@]3(C)[C@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255261846 QYGPFTLXAZGSEF-JXLDSLNTSA-N 492.741 4.827 0 1 JJAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1Cl 587065542 TVGCHYAQXVPGDW-UHFFFAOYSA-N 485.875 4.825 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585634 GDVUZOLMUOTZDX-QFQXNSOFSA-N 465.465 4.819 0 1 JJAF COc1nc(C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587677683 IOQCUGRIILOKBG-YYSFKGJASA-N 458.169 4.860 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)c(O)nc2/C=C/N(C)C)N1 587677723 ISWDZNDQHKPYKU-RVMBQABYSA-N 499.222 4.781 0 1 JJAF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1cccc(Cl)c1 587700738 LZZGAGBOGHSGDU-FIKIJFGZSA-N 478.749 4.836 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(OCCC(=O)O)cc2)N1 587789956 DHTUZIJCVMUJOS-FPTDNZKUSA-N 450.348 4.824 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1nc(C(F)(F)F)cc1C1CC1 587867598 AMLUHVHJPPNATL-JTQLQIEISA-N 473.377 4.967 0 1 JJAF COc1cc(-c2ccccc2)c(OC)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587944687 FXXXHUPCVAOZAH-UHFFFAOYSA-N 450.495 4.632 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(COC45CC6CC(CC(C6)C4)C5)[nH]c3c2)cc1 587949955 FPAWYOYTXHVPAX-UHFFFAOYSA-N 467.591 4.858 0 1 JJAF CN1C(=O)c2c(nn(Cc3ccc([C@H]4CCCN4C)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 653708061 WOPLKWAXRNVSIH-SMIHKQSGSA-N 495.631 4.624 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(CN3CCCC3)cc2)c2cc(OC)ccc2CCN1CCCOC 961314751 AKTJCZJWQKKNRO-PMERELPUSA-N 494.676 4.773 0 1 JJAF CCCCC[C@@]1(CC2OCCO2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962629388 NLKSJACGGZGTIR-HFZDXXHNSA-N 475.582 4.674 0 1 JJAF COc1cc2c(cc1OC)[C@](C)([C@@H]1CCC[C@H]1N)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672744 JKMLCXJEXGCIFO-FPGHNAPASA-N 462.512 4.764 0 1 JJAF Cc1cccc2c1[C@](C)([C@H]1Cc3ccccc3C(=O)O1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963913781 DFMXTHOJFQOXRQ-ZOIIRCJOSA-N 465.546 4.628 0 1 JJAF Cc1nc(-n2nnc3c2CC[C@@H](C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)ncc1F 1772589130 CGEIUUNQVXPGAL-MWLCHTKSSA-N 453.827 4.726 0 1 JJAF O=C(C[C@]1(O)CC[C@@H](Cc2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc2nc(O)oc2c1 1772617472 XGGIYXZDIKGFST-FVUUGDKNSA-N 464.440 4.925 0 1 JJAF O=C(O)c1ccc(Nc2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1 1772636632 LEUQHAITIWZSID-VAWYXSNFSA-N 492.539 4.726 0 1 JJAF CC1=C([C@H](C)C(=O)NCCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857637358 LDRUHGDRKVLZSD-YOXRAKQZSA-N 454.611 4.595 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](O)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 2356417829 NOYVDDIWMWHGKL-JTDJSRTRSA-N 474.682 4.931 0 1 JJAF C[C@H]1C[C@@H](C[C@@H]2CC[C@H]3[C@H](C[C@H]4C[C@@H](C)C[C@@H]5[C@@H]4C[C@H]3CN5C)N2)[C@H]2CCCN(C=O)[C@@H]2C1 2356423923 GLLIOBCNWZQYCM-XSTQZLRESA-N 455.731 4.783 0 1 JJAF CC(=O)NCCNC(=O)c1cc(CCCC(C)=Cc2cc(CCCc3ccoc3)co2)co1 2356623000 QKGOMBDFHQMKPO-UHFFFAOYSA-N 452.551 4.933 0 1 JJAF CC=C(C)C(=O)OC(C)(C)[C@@]1(C2(C3=CN[C@H](N)C=C3)CCCC2)Cc2cc3ccc(=O)oc3cc2O1 2356872233 YQOGXRIDJTUAAX-PWUYWRBVSA-N 490.600 4.643 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4296517 CKUCBNXUVMMSFB-ILBGXUMGSA-N 480.948 4.774 0 1 JJAF CCOc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1 4793915 DTPOCPDLEAKJNJ-RRPNLBNLSA-N 467.569 4.804 0 1 JJAF O=P(O)(O)[C@H](Cc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 11686310 UGLAENRVRPVULB-IZZNHLLZSA-N 499.511 4.640 0 1 JJAF CC(C)(C)NC(=O)c1ccccc1NC[C@H](O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C 13756945 DCCYHSDAKRVVQV-OAQYLSRUSA-N 475.633 4.912 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@](CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 13863248 QYYQUWZYRSWCHX-ZEQKJWHPSA-N 470.635 4.579 0 1 JJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2ncnc(OC)c2C1 26658083 DAQRADKKYACIIM-RUZDIDTESA-N 472.633 4.932 0 1 JJAF CCOC(=O)N1CCC(N2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)CC1 27747977 ANJJDVUBWBXTPP-UHFFFAOYSA-N 460.361 4.798 0 1 JJAF Cc1nc2ccccc2n1C1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1 35952745 PIYDNEWDZZFKKO-VGPBXHGJSA-N 472.633 4.797 0 1 JJAF O=C(c1ccc(C(F)(F)F)cc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72185343 XUUBGFLRMJRRSK-OAQYLSRUSA-N 460.887 4.696 0 1 JJAF CCCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143692 NJPQFTKHCDJGNT-UHFFFAOYSA-N 456.587 4.786 0 1 JJAF O=C(NCc1ccccc1)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153961 RHSZBNLPYCOFLT-UHFFFAOYSA-N 450.542 4.577 0 1 JJAF O=C(OCCCCn1c(-c2ccoc2)nc2c(NCc3ccccc3)ncnc21)C(F)(F)F 82178420 KOQBBWUFEDJRLC-UHFFFAOYSA-N 459.428 4.584 0 1 JJAF COc1ccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2CCCN2CCCC2=O)cc1 82181083 KGDNOEKEEXNYSU-UHFFFAOYSA-N 490.995 4.780 0 1 JJAF COc1cc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)ccc1O 82187047 XKAIHMSOCLPGGG-UHFFFAOYSA-N 484.535 4.639 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(OC)cc2OC)cs1 82193904 MNTWXBAAGYSFOL-UTKZUKDTSA-N 485.654 4.906 0 1 JJAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCSC 82220432 PHMGTSHBSWKHLL-YNBDVOJHSA-N 488.694 4.534 0 1 JJAF COc1ccc(SC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c(OC)c1 84703605 KLFGZXRADWEFFQ-PIKZIKFNSA-N 495.641 4.822 0 1 JJAF COc1ccc(CN(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1 95558691 CIKZMPURHIJKKP-UHFFFAOYSA-N 451.563 4.755 0 1 JJAF Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(F)ccc4n2)CC1)O3 96307642 SQHSEMNAFSWYMB-NRFANRHFSA-N 458.537 4.583 0 1 JJAF c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCCN1 103251404 OQUZERZHMKKSKL-UHFFFAOYSA-N 473.584 4.858 0 1 JJAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N(C)C)CC2 142874784 IREXCYQKWLWLFF-URXFXBBRSA-N 499.504 4.904 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO 169684823 BSEVHOSLNKPIQM-SQHAQQRYSA-N 486.630 4.737 0 1 JJAF C/C=C\CCCCC(=O)[C@@H](C)C(=O)N1CC[C@H]2[C@@H]3O[C@H](C)[C@@H](C)c4c(C)c(O)c(C(=O)O)c(c43)O[C@H]21 238786958 SUQZYGYUFVUJGV-NCHAPFSRSA-N 499.604 4.871 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(C)C 586932636 IFZVGSUHCWZZLL-ZDUSSCGKSA-N 456.328 4.761 0 1 JJAF Cc1cnc(Cl)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc12 586967601 BOLXOJBLGIXLOB-ZIAGYGMSSA-N 454.987 4.769 0 1 JJAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)c(F)cc4[nH]2)cn3C2CC2)C1 587172933 NVJWZIQHBBTNIT-CYBMUJFWSA-N 467.495 4.615 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587177131 QUTMVSQWAIQGDH-UHFFFAOYSA-N 451.310 4.795 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)CC2=O 587483855 GDZQYIFPIGVLTR-VWLOTQADSA-N 457.592 4.646 0 1 JJAF O=C1C[C@H](c2ccc(OCCN3CCOCC3)c(Br)c2)Oc2c1ccc1c2CCCC1 587496157 HHBVPDIEDZEEFU-XMMPIXPASA-N 486.406 4.745 0 1 JJAF COc1nc(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587509036 WYDZLHQLWPUTJX-NRFANRHFSA-N 463.315 4.763 0 1 JJAF COc1ccc(Cl)cc1NC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543505 CBKZYJJSOTZCBY-XUZZJYLKSA-N 453.878 4.803 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1 587579853 ACPWDOHVFJYYDW-POURPWNDSA-N 489.483 4.727 0 1 JJAF CN(C)/C=C1\C[C@H](NC(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580604 SQIFWDVEMCTUMZ-PHHJJJFPSA-N 480.561 4.615 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(N2CCN(Cc3ccccc3)CC2)s1 587618112 MUZKIGAIJWASIL-SHQCIBLASA-N 499.592 4.874 0 1 JJAF CC(=O)Oc1ccc2c(c1)OC1=C[C@@]3(C=CC1=N2)N[C@@H](C)Cc1cc(Br)c(F)cc13 587798730 VPDIAZIQWIYYET-DAOPMYJZSA-N 469.310 4.862 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1cc(C(F)(F)F)ccc1=O 587856486 WRNDQGOURALPKQ-UHFFFAOYSA-N 460.239 4.777 0 1 JJAF NC(=O)c1cccc(-c2ccc(N(CC(F)(F)F)S(=O)(=O)c3cccc(Cl)c3)cc2)c1 653917195 SBPALMPBQKRSDH-UHFFFAOYSA-N 468.884 4.864 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ncc(Br)cc1Br)N(C)[C@@H](C)C2 962617163 BTAWNTHWXDNAQN-YPMLDQLKSA-N 456.178 4.590 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccc2)(c2cc(CN3CCOCC3)n(C)c2)N1 962944843 FXOTWWGOCOMLOR-IADCTJSHSA-N 454.618 4.555 0 1 JJAF CN1C(=O)C[C@H]2CN[C@](c3ccc(CN4CCCC4)cc3)(c3cccc(F)c3)c3cccc1c32 963036627 XUMHYISXROULHR-KCWXNJEJSA-N 455.577 4.767 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]3(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1 963044920 FJFBLSZDIMJNSM-NDEPHWFRSA-N 485.971 4.712 0 1 JJAF CC/C(C)=C(/N)C[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795474 GSBDTKMQNRYLMF-CGNXFZTNSA-N 475.589 4.701 0 1 JJAF CCCC[S@](=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N 1772649880 DDVTXKLEPJCEAF-HKBQPEDESA-N 473.645 4.948 0 1 JJAF COc1nc2ccc([C@@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC(C)C 1857572645 YZGYTZFPJVGJER-RUZDIDTESA-N 465.985 4.520 0 1 JJAF Cn1nc(-c2cnc3ccccc3c2)c2cc(NCc3cc(F)ccc3S(C)(=O)=O)ccc21 1857643877 ZUOYFGAINGZVGF-UHFFFAOYSA-N 460.534 4.943 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(OCC4CCOCC4)n3)c(Cl)cn2)CC1 1857772651 DDYGXBDOMRPDNX-IYARVYRRSA-N 481.062 4.623 0 1 JJAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CC[C@@H](C)CC(=O)CC[C@H](CO)OC(C)=O 2356793856 KTROAEAAQRAPMQ-DDKMDXNESA-N 452.632 4.837 0 1 JJAF C[C@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@]57C[C@@H](O)[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O 2356810051 AVQBMVLNIIMWDV-CVEVFZAISA-N 488.709 4.658 0 1 JJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)[C@@H]1c1cn(C)c2ccccc12 9560921 RTHMVIUKGGRDMK-FTJBHMTQSA-N 459.590 4.508 0 1 JJAF COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc12 13553238 ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N 453.380 4.861 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)[C@@H]1CC[C@H]2C1(C)C 27207800 NRFVHILMGOCPMC-YKNGSTAUSA-N 497.599 4.621 0 1 JJAF Cc1ccc(CN(C)[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 29135756 TVEKYYHXQZFAMC-GOTSBHOMSA-N 475.555 4.611 0 1 JJAF CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)O)cc1 40933426 QVRUIJIYOGIFFN-XMMPIXPASA-N 473.573 4.712 0 1 JJAF COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1 40953115 QQUXAKYTOUGFAM-CCNCKIRNSA-N 475.629 4.817 0 1 JJAF Nc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1 49072019 SLKZDILCMYJAFM-UHFFFAOYSA-N 467.976 4.837 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3cscn3)c2)CCCCC1 58631375 WWYQZCKTIDDNOQ-AZGAKELHSA-N 499.627 4.946 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1 72116478 MNPONNYJYUEWRH-QFIPXVFZSA-N 478.593 4.588 0 1 JJAF COc1cccc(CNc2cncc(Oc3ccc(C)cc3-n3nc4ccccc4n3)n2)c1OC 82068593 FCTFQQYMHYRFDE-UHFFFAOYSA-N 468.517 4.941 0 1 JJAF CCCCOCCCNC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069708 FYVSAIYQVNHRJE-UHFFFAOYSA-N 451.592 4.677 0 1 JJAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cc(OC)c1OC 82143496 QPAUVCUCOYTAGD-LMQGHGSNSA-N 494.636 4.570 0 1 JJAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143671 YJFFWVMVRIAYOF-IRXDYDNUSA-N 468.598 4.642 0 1 JJAF CC[C@H]1Cn2c(c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207590 DJOPPJAXAUCAAI-INIZCTEOSA-N 485.371 4.928 0 1 JJAF Cc1nc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)oc1C 82221504 NGBLKLUIPLGSQJ-QFIPXVFZSA-N 453.546 4.784 0 1 JJAF Cc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F 95583013 GRXKKFBNGNLCGX-UHFFFAOYSA-N 483.909 4.761 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1 96285155 ZKOGFOSBZNGZPA-UHFFFAOYSA-N 478.471 4.611 0 1 JJAF C[C@@]1(c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)NC(=O)c2ccccc2N1 96909924 FROYVZZBKRIVTP-NDEPHWFRSA-N 498.635 4.624 0 1 JJAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O 146726265 GIOAJCVNRUNIID-QFIPXVFZSA-N 467.481 4.859 0 1 JJAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)cc1)N1Cc2ccccc2C1 168057490 ANJBJQHHALTYRL-UHFFFAOYSA-N 460.965 4.850 0 1 JJAF CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccccc3OCCCC(=O)O)cc2)c1C 299829781 LFEWYQFVCZSKMH-UHFFFAOYSA-N 480.521 4.553 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cncc(Br)c3[nH]1)C(=O)OC2 586916502 ZXWDSGXXARJRSP-NYYWCZLTSA-N 472.339 4.535 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Br)ccnc3[nH]2)C[C@H](C)O1 586969113 SWDJNABMSAPBIJ-STQMWFEESA-N 485.411 4.570 0 1 JJAF O=C1C[C@@H](Cc2nc3ccc(Br)c(F)c3[nH]2)c2c(Br)cccc2O1 587003498 LBGOEUVNKYALCL-MRVPVSSYSA-N 454.093 4.862 0 1 JJAF Cc1c(F)cc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1F 587132690 JJVMDMTXRIQWNL-UHFFFAOYSA-N 489.570 4.859 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cc(C)ccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349353 PNZGBZNCQOFZJL-LSYYVWMOSA-N 476.500 4.925 0 1 JJAF Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612832 WWCQDTNSQNEJMJ-CUBQBAPOSA-N 466.445 4.562 0 1 JJAF Cc1cc2c(cc1Cl)C(=O)[C@H]([C@@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)O2 587699338 PZHQXRUMEFEOBF-ROPKVDJYSA-N 452.707 4.543 0 1 JJAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(Cl)cc21 587729848 HYABOYCBJCLZPR-UZJPJQLHSA-N 483.740 4.967 0 1 JJAF COc1ccc(I)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587738230 LPRCBVGIGYUBQM-XLFHBGCDSA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](N=O)C(=O)Nc2cccnc2)N1 587739531 ALTLUGSLAHJPSE-ZQQNNKCXSA-N 483.341 4.535 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587770475 AGBNUAQPZNRLEP-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587799390 YNZZJYWVNQZBMH-XUSGNXJCSA-N 483.341 4.636 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccn2)(c2c(N)sc3c2CCC3)N1 587858679 SWCIQWYFVHZADR-IPQOISQHSA-N 458.400 4.942 0 1 JJAF Cc1nc2ccc(Nc3nc(NCCO)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1 653801591 GXNQUEWXGWYICV-UHFFFAOYSA-N 484.539 4.609 0 1 JJAF CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1 653808353 LKXXVFHPJYDIBI-UHFFFAOYSA-N 474.642 4.893 0 1 JJAF Cc1cc(C(=O)N[C@H](CNCc2cc(C)c(OCc3ccncc3)cc2C)c2ccccc2)no1 653844012 WQETWIGWTHSNEF-AREMUKBSSA-N 470.573 4.835 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)c2ccsc2CCN1Cc1cccnc1 962997881 MQRUUWHKNWYUCP-DEOSSOPVSA-N 499.430 4.730 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c[nH]c3nccc-3c2)N1C(=O)c1ccc(Cl)cc1 963009655 FZGTWBAVUQEMOZ-JTHBVZDNSA-N 470.916 4.890 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1ccccn1)(c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963148893 CMAIDNUICQUDKW-LJAQVGFWSA-N 483.543 4.811 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(CN2CCOCC2)cc1)c1ccc(F)c(F)c1 963637478 SLIYIPRJIHEPSN-ADXZGYQBSA-N 494.582 4.640 0 1 JJAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)C)C2 1857588468 SFNMJDZUKLXODJ-HNNXBMFYSA-N 457.669 4.903 0 1 JJAF NC(=S)c1cccc(-c2cn(CC(CO)(C(F)(F)F)C(F)(F)F)c3cc(CO)ccc23)c1 1857589844 BOQBNEXTASCOPV-UHFFFAOYSA-N 476.442 4.538 0 1 JJAF Cn1c(SCCCNC[C@H]2C[C@@H]2c2cc(F)ccc2OCCF)nnc1-c1ccccc1 1857595666 ABVUWVBSAIPHQT-QUCCMNQESA-N 458.578 4.845 0 1 JJAF CCCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CCc2[nH]c(=NCc3ccc(C(=O)OC)cc3)sc2C1 1857649751 OKPAZPUZFIMXGN-OAQYLSRUSA-N 496.608 4.904 0 1 JJAF COc1ccc2c(c1)[C@H](Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2 1857650590 WRFQWBOAPQOUKS-INIZCTEOSA-N 454.456 4.878 0 1 JJAF CO[C@@H]1C=CC=CC=CC[C@H](OC(C)=O)[C@@H](C)[C@@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356325658 ZDMGJRKPKOPHRY-CECRCILSSA-N 483.605 4.616 0 1 JJAF CC(=O)[C@](O)(C(C)C)[C@@H]1C=C([C@@H]2CC=C3C4=C(CC[C@@]32C)[C@]2(C)CC[C@@H](O)C[C@H]2CC4)C(=O)O1 2356423315 UWRQIHBKLUXGDM-MCSCQQRASA-N 468.634 4.818 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC=C(C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356533631 MVIPGYRWGVEDHK-CKLTXHEASA-N 475.651 4.796 0 1 JJAF O=C(Nc1ccc(F)cc1)[C@@H](c1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95569874 ZIPPTQOLJIWEGC-JOCHJYFZSA-N 476.449 4.881 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)c1 768828 PVVMNLDJTKWYNN-NOZRDPDXSA-N 464.949 4.808 0 1 JJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4051035 DKFZSSMXTKUBKB-FYYLOGMGSA-N 483.337 4.875 0 1 JJAF O=c1n(-c2ccccc2Cl)nc(CC2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832656 GJFAQCNDSQVRNY-UHFFFAOYSA-N 483.963 4.535 0 1 JJAF CCCCC(=O)CCCCCCCC[C@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 14916771 CGALNWPVTKTKLA-SANMLTNESA-N 480.782 4.769 0 1 JJAF biogenic CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C 14967491 ZNJMRVDDTCUBGP-NDEVUPSOSA-N 499.696 4.505 0 1 JJAF COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4cccc(C)c4n3)cc2)CC1 28711421 WMZWVTIIHJJKKR-UHFFFAOYSA-N 456.590 4.909 0 1 JJAF CC(=O)c1cc(S(C)(=O)=O)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)O 28821741 RUJWEZQGWGHKEV-VFNWGFHPSA-N 458.963 4.924 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(F)(F)F)oc4c3CC2)n1C 29127526 ABWRXTVIPWIMTE-UHFFFAOYSA-N 492.527 4.522 0 1 JJAF CCCN(C)CCN1C(=O)[C@@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 34595885 GFAFVTUFNWNKLJ-GOTSBHOMSA-N 477.026 4.802 0 1 JJAF O=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1 40937693 ZSANFFXRVWPAJC-UHFFFAOYSA-N 464.569 4.597 0 1 JJAF CCCc1nc2c(NCc3ccc(Cl)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82185244 XPCYIHNXAPCALU-UHFFFAOYSA-N 469.895 4.930 0 1 JJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1F 96931550 MSJFVYMAEXMBGL-DEOSSOPVSA-N 452.489 4.835 0 1 JJAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1 100423279 ZMCNDHKXQWQHCC-FVUUGDKNSA-N 466.051 4.508 0 1 JJAF C[C@](Cc1ccccc1)(c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12)S(C)(=O)=O 115651389 ILEQZAIZTBXKOM-QFIPXVFZSA-N 459.493 4.918 0 1 JJAF O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1Cn1cc(O)n(-c2cccc(Cl)c2)c1=O 169717599 PUXBCFUALLOBTQ-UHFFFAOYSA-N 452.681 4.533 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@H](Cn5ncc6cnccc65)C4)cc23)ccn1 219515067 BOHBNVKSQSHMNB-GCJKJVERSA-N 465.561 4.667 0 1 JJAF Cc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)n1 219562839 FDJSTRBHDCPCBS-YWZLYKJASA-N 494.489 4.795 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@H]2C(=O)C[C@]3(CO)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255272045 URTSDDUMBSIFEE-JPUIVOPOSA-N 490.725 4.892 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(F)c(F)c5[nH]4)c3c2)cc1 586953000 LWGSJHGZFUONKE-UHFFFAOYSA-N 496.495 4.961 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@H]2CCCC[C@H]21 586962240 WAWAVVLJNBDJDT-VZPUWSDOSA-N 465.554 4.582 0 1 JJAF Fc1c(Br)cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1F 587003632 VOUANFSMLTWFAL-UHFFFAOYSA-N 456.088 4.959 0 1 JJAF COC(=O)[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)CN1C(=O)OC(C)(C)C 587097925 QSQWQQZAQJVOFS-HXUWFJFHSA-N 458.514 4.589 0 1 JJAF Fc1c(Br)ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12 587117345 CCTQTSBPWHJCCC-UHFFFAOYSA-N 456.035 4.685 0 1 JJAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnc5ccccc5c4[nH]2)cn3C2CC2)C1 587172987 PCEQLJFKZXCLPV-INIZCTEOSA-N 482.563 4.885 0 1 JJAF Cc1cc2c(cc1Br)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323844 MYCUXJITPSYTKZ-REWPJTCUSA-N 468.278 4.809 0 1 JJAF Cc1ccc(Br)c2c1NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324572 RLEWQMKIVPIGLU-MBSDFSHPSA-N 468.278 4.809 0 1 JJAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339433 UAWASWWECKZLNH-YWEHKCAJSA-N 466.468 4.543 0 1 JJAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343196 ALBWNJYGWMECPG-LVXARBLLSA-N 461.445 4.536 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369824 PLDLEUKUMKAJQN-BDYUSTAISA-N 495.572 4.980 0 1 JJAF CCOC(=O)C[C@@]1(c2cccc(OCc3ccccc3)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443815 PVPPUFRNOKJYTE-LXFBAYGMSA-N 458.510 4.870 0 1 JJAF COc1cc(Br)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587675833 DDKIIWCRHAUDOL-YYSFKGJASA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(cc2Br)OCCO3)N1 587679981 NFPFWIITBNXJCL-APBUJDDRSA-N 471.164 4.920 0 1 JJAF COC(=O)C[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684391 WHDVJXLHQNUSOS-JEOXALJRSA-N 471.164 4.692 0 1 JJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587719561 LFCOPPODBUAIMA-GIGQVBGESA-N 489.154 4.831 0 1 JJAF COc1cccc(NC(=O)C[C@]2(c3cccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587745958 XYQBGSGNVMULIB-IZHWHUGBSA-N 484.369 4.798 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(OCC3OCCO3)cc2)(C2CCC2)N1 587831926 JARBUMALUNEIEW-IZHWHUGBSA-N 476.386 4.918 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 587866459 JYTHCXDUXABGOG-INIZCTEOSA-N 473.451 4.670 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1 587868359 LMOKOIZAGMPMIO-UHFFFAOYSA-N 479.846 4.769 0 1 JJAF CC(=O)n1nc(N2C[C@H]3C[C@H]2C[C@@H]3OCCN2CCCC2)c2c(-c3ccccc3)csc21 653663964 FGGXQARDLIIJAQ-URVUXULASA-N 450.608 4.505 0 1 JJAF CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)[C@@H](c3ccc(Cl)cc3)C2)cc1 653755605 GSLJTJZKENCVDG-JOCHJYFZSA-N 454.935 4.797 0 1 JJAF COc1cc(-c2nnc3n2CCC[C@]3(Cc2ccc(F)c(F)c2)C(=O)O)ccc1-c1cnc(C)o1 653897430 ORHWDMZVQMJHQB-RUZDIDTESA-N 480.471 4.554 0 1 JJAF COC(=O)[C@@H](C[C@]1(c2ccc(Br)cc2)NCCc2c(C)ccnc21)c1ccccc1 963088772 OISSCZICXIYTDL-WIOPSUGQSA-N 465.391 4.889 0 1 JJAF CCOc1ccc([C@@]2(c3ccccc3Br)NCCc3c(C(=O)O)cccc32)cc1 963121069 IVYPSDWZLROYBQ-XMMPIXPASA-N 452.348 4.984 0 1 JJAF CC(C)N(CCCCn1ncc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)ncnc21)C(C)C 1857764474 GURZEMPLPXAXMN-UHFFFAOYSA-N 452.647 4.880 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]23C)[C@H]2C[C@@H]3OC(=O)C[C@]31O2 2356801099 RIIXSIISENQWME-JZAUMHRUSA-N 488.621 4.505 0 1 JJAF Cn1cc(-c2cc3cnc(Nc4cccc(S(C)(=O)=O)c4)cc3n2Cc2ccccc2)cn1 82078946 SSRFVGUHJBZNSF-UHFFFAOYSA-N 457.559 4.632 0 3 JJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(C(C)(C)C)cc3)N(C(=O)c3ccco3)C2)c1 785098 FZRVAPONYCLZAW-JWQCQUIFSA-N 490.600 4.702 0 1 JJAF C[C@@]12C(=O)N(c3ccccc3C(=O)NC3CCCCCC3)C(=O)N1CCc1c2[nH]c2ccccc12 2110818 HHKZIIKEMAUQDY-MUUNZHRXSA-N 470.573 4.861 0 1 JJAF biogenic COc1ccccc1CN1CC(=O)N2C[C@@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161286 GLEDHDPVTDUFAD-YUDQIZAISA-N 479.580 4.717 0 1 JJAF biogenic CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCCN1CCCC1=O 4214304 LYODCAWIPMGHPM-VXKWHMMOSA-N 496.421 4.731 0 1 JJAF CN1[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 13660788 TYVJHYLGTWFVSW-SXSPYAJSSA-N 480.490 4.780 0 1 JJAF C[C@](N)(CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 28525388 JMKBMTONIQGJQV-XMMPIXPASA-N 464.495 4.991 0 1 JJAF CCCc1c(OCCCCCOc2ccc3c(c2)O[C@H](C(=O)O)CC3)ccc(C(C)=O)c1O 29546488 CAWYJLBGABTYMK-QHCPKHFHSA-N 456.535 4.954 0 1 JJAF CC[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CC)c4)c(N)c3)ccc21 31560208 UYMUEJFLHWXSAP-UHFFFAOYSA-P 491.595 4.695 0 1 JJAF CCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12 38157661 OVJGYBFXJVQSHK-UHFFFAOYSA-N 457.474 4.788 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cc(Cl)cs3)cc2[nH]1 38217706 ADMJOUDOEHXHLM-MYODQAERSA-N 482.949 4.867 0 1 JJAF COc1ccccc1[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 64252066 LFCORQOTXGPVGG-FQEVSTJZSA-N 456.530 4.610 0 1 JJAF COc1cc2c(=O)c(S(=O)(=O)CCc3ccc(Cl)cc3)cn(Cc3ccccc3)c2cc1OC 66103460 HMCUPOSITBVBFU-UHFFFAOYSA-N 498.000 4.737 0 1 JJAF CCc1cccc(NC(=O)N2CCc3nc(-c4ccc[n+]([O-])c4)nc(-c4ccccc4C)c3C2)c1 71342092 ULURDPIPJCOTEC-UHFFFAOYSA-N 465.557 4.905 0 1 JJAF Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@@H]3c2ccc(Cl)o2)c1 72119954 WBHDWTSWZKHGQU-XMMPIXPASA-N 473.916 4.732 0 1 JJAF O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccccc3)c2)n1 73314098 TZZLWYONQVXDRN-JEUBMUGFSA-N 494.638 4.751 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCCCC1)O2 82181259 AZLNFEDKYFAINU-DEOSSOPVSA-N 483.653 4.604 0 1 JJAF O=C1CCCN1CCCn1c(C2CC2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189481 LOIRCWRHRDSZRO-UHFFFAOYSA-N 473.408 4.678 0 1 JJAF OC[C@@H](CN1Cc2cc(Cl)c(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1 87722223 IEFNCANDVITLIP-GOSISDBHSA-N 464.368 4.830 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@H]4CCCO4)c(OC)nn23)c(OC)c1 95579725 OUNSEAVGTPJUNW-GOSISDBHSA-N 487.622 4.630 0 1 JJAF CCn1ncc2c(N3C[C@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21 101300181 ADCADUHNSKXDGZ-NHCUHLMSSA-N 469.549 4.525 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3cccc(C(F)(F)F)c3F)C2)n1C 169322369 IHDSWPOLCNCESB-LHSJRXKWSA-N 481.519 4.692 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cc5c(F)cccc5F)C4)cc23)ccn1 200856168 KQGOMZCPHNSIAO-PPHZAIPVSA-N 476.527 4.858 0 1 JJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc([C@H]2CCN(C)C2)[nH]c1C(F)(F)F 206737557 IIZCFMCOWLEWTA-FQEVSTJZSA-N 493.533 4.934 0 1 JJAF O=C(NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(C(F)(F)F)c1Cl 207596610 XNDAIKHNOLCLNB-HNNXBMFYSA-N 481.824 4.576 0 1 JJAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219958860 SJIIOKVLMUJXBB-VFRMFGFGSA-N 474.679 4.935 0 1 JJAF in-vitro CO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc2c(c1)OC(C)(C)[C@H](OC(=O)C=C(C)C)CO2 221435261 XHTDTTUHJDIDAP-RSNGWFBOSA-N 456.535 4.777 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F 221682946 IOIQVLOYWKIJAZ-MQIPJXDCSA-N 494.424 4.948 0 1 JJAF CN(CC(=O)N1CCN(c2cccc(Cl)c2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 261141065 NCNUMIJKZQTGDR-OAQYLSRUSA-N 495.882 4.896 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CCc1ccccc1 299881377 NXDDEJMVCUFUPH-IIRMHADDSA-N 462.634 4.709 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)c(O)c3[nH]2)C[C@H]2CCCC[C@@H]21 586960727 NXYNBAKLCHISFI-BVGQSLNGSA-N 476.396 4.726 0 1 JJAF N=C(N)c1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2c1 586965839 RXMWZUFPYBJXCC-UHFFFAOYSA-N 463.954 4.692 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)c(F)c(F)c3[nH]2)C[C@H](C)O1 586967830 GXJNIRGNNXAHRQ-RYUDHWBXSA-N 459.497 4.829 0 1 JJAF CCOC(=O)Cc1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1 587055705 LMXDKZTWKHKUQF-UHFFFAOYSA-N 456.329 4.852 0 1 JJAF Oc1c(Br)ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587157153 HQZGCEFAZSPMGS-UHFFFAOYSA-N 482.107 4.768 0 1 JJAF CN1CCN(c2cc(Br)ccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587542988 ZVBAYFXPLHTYDL-DHLKQENFSA-N 495.373 4.609 0 1 JJAF COc1ccc([C@@]2(c3cccc(N)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587577495 KSGCSQNDDPJUFN-LBNVMWSVSA-N 469.493 4.897 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CCOc3ccccc3)c(=O)c3ccccc23)cc1OCC 587671719 QSMGUDUZNMMIGV-UHFFFAOYSA-N 458.514 4.970 0 1 JJAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccc(Cl)cc1 587698287 NQBRYALJVQYPHE-XUSGNXJCSA-N 463.782 4.988 0 1 JJAF C[C@H]1CN(CCOc2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@H](C)O1 587767756 KMPFNCXAVAVUQV-WDGNKJTDSA-N 477.418 4.700 0 1 JJAF COCOc1ccc([C@@]2(c3cccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587771686 CJRDZOISXXGENP-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587802840 VIXXZKGJJYCDDV-PEBXRYMYSA-N 450.348 4.718 0 1 JJAF CCOC(=O)C[C@]1(c2cc(CC)ccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587806242 JHPRAPPIQYCLAI-FATZIPQQSA-N 464.375 4.890 0 1 JJAF COc1cccc2c1C[C@]1(CC2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962620462 AAANJGVSTGOXPQ-WXVAWEFUSA-N 465.546 4.528 0 1 JJAF CCOC(=O)CCCC[C@@]1(C2CCCC2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640435 OWUUZRUJEAPTIQ-KNQAVFIVSA-N 457.489 4.693 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963135819 FHICWNJZTYUZKD-MHPIHPPYSA-N 495.620 4.719 0 1 JJAF COc1ccc([C@]2(c3ccccc3CN3CC=CC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963238406 YUDORLLSHJKWTF-BVRKHOPBSA-N 491.591 4.506 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1cccc(F)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807646 KYMQFKYFBIZVET-NDEPHWFRSA-N 472.516 4.855 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1cc(C(F)(F)F)nn1C 963903703 DYXWNDADPZCCRV-IVZQSRNASA-N 467.488 4.647 0 1 JJAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4nnc(C(C)(C)C)o4)c(C)c23)C1=O 1772657761 GHUUAJMAWFRCOH-UHFFFAOYSA-N 480.575 4.718 0 1 JJAF Cc1ccccc1C(=O)N[C@@H]1C(=O)Nc2c(c(C)nn2-c2ccccc2)[C@H]1c1ccc(F)cc1 1857571895 NYAODAFNQHINEJ-RPWUZVMVSA-N 454.505 4.511 0 1 JJAF CC(C)[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCC(O)(C(F)(F)F)CC1 1857638867 NODZEZGARHWOIC-IBGZPJMESA-N 460.968 4.682 0 1 JJAF Cn1cc(/C=C2\C[C@](CO)(COC(=O)C3CCC(C(C)(C)C)CC3)OC2=O)c2ccccc21 1857750201 KDOMXVVBKAYVDL-OYEDXWROSA-N 453.579 4.635 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Cc3nc4ccc(C)cc4s3)CC1)C2 1857753579 QWLFUEVQJKLOHT-HXUWFJFHSA-N 492.641 4.891 0 1 JJAF CC(C)=CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]32)C1(C)C 2356528577 ZUDBXDCWBRLISQ-PIGUZYBXSA-N 487.681 4.973 0 1 JJAF C=CC(C)=CC[C@]1(C)[C@H](C)[C@H](OC(=O)CCC)C[C@]23C(=C[C@H](OC)C[C@@H]12)C(=O)O[C@H]3OC(C)=O 2356534298 JSWBVYDAGNPQEZ-XRZFTBQYSA-N 474.594 4.661 0 1 JJAF COC=C(C(=O)OC)C(C)=C(C=Cc1ccc2c(c1)O[C@]1(CO2)O[C@H](C=C(C)C)OC1(C)C)OC 2356733265 JKVRZMBIOMAYJR-SHQCIBLASA-N 486.561 4.909 0 1 JJAF O=C(N[C@@H](c1ccccc1)c1cnccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 61902314 YFCFBOQBDRFDJI-QHCPKHFHSA-N 455.389 4.901 0 3 JJAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 95570692 CJDDSUWOXVNPFB-LXFBAYGMSA-N 466.622 4.739 0 3 JJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 767687 XKZOIVGXXRNVGE-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 776649 YNDJYMDHUPEKNS-SANMLTNESA-N 487.600 4.858 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055659 WRGHXCBLWWIKAP-RCLSDMTESA-N 451.325 4.644 0 1 JJAF COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)Cc2ccccn2)c1 11785601 PBUCDRSIPPKDJT-OEZPAIJMSA-N 459.634 4.584 0 1 JJAF COc1ccccc1N1CCN(C2C[C@@H]3CC(NC(=O)c4ccc5ccccc5c4)C[C@@H]3C2)CC1 13526163 IQWDNJHMRMQNHR-HTTSFZEZSA-N 469.629 4.958 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CCSC)C(=O)OC)cc2c1[nH]c1ccccc12 16026285 ACIKLDFTEQPWDV-HXUWFJFHSA-N 477.586 4.806 0 1 JJAF biogenic O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccccc3)c2)c1Br 16052431 XEQPGVUGYAUMSA-UHFFFAOYSA-N 462.321 4.951 0 1 JJAF in-vivo O=C(/C=C/c1ccccc1Cl)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28343585 LYGOXBPBPCBMJH-XVJNWHFHSA-N 464.205 4.547 0 1 JJAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1 28822899 BZUVUJMRBUCFGI-LEWJYISDSA-N 486.081 5.000 0 1 JJAF CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897286 BIHFJBJRYKIFEA-UHFFFAOYSA-N 493.610 4.530 0 1 JJAF Cc1ccc(N2CCN(C(=O)c3cccc(-c4cncc5nc(-c6ccco6)n(C)c45)c3)CC2)nc1 45168738 AVYSORMYQOVMEZ-UHFFFAOYSA-N 478.556 4.561 0 1 JJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)nc2c1 45190606 BWFLOPMUIKJCKO-UHFFFAOYSA-N 488.613 4.863 0 1 JJAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1 49013659 HIIVUZRNMMABGG-NDEPHWFRSA-N 467.569 4.779 0 1 JJAF COc1ccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1 64512751 VYLVRENPOKYLIN-UHFFFAOYSA-N 459.521 4.924 0 1 JJAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCCCc3ccccc3)C2)C1=O 73198029 FMVLLBKPIWVYKM-UPVQGACJSA-N 476.617 4.868 0 1 JJAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCc3cccs3)c2cc1OC 82119624 XSKFEXCYTLGIAZ-UHFFFAOYSA-N 475.618 4.643 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC 82143413 WTHQJYUZEPFDOS-MOXWOTFGSA-N 496.652 4.960 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)C2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4 95912653 VVBNPPRBOSVRPD-KDDZNPEYSA-N 486.693 4.914 0 1 JJAF biogenic,in-vitro Cc1nc(C)c(COc2ccc(/C=C3\OC(=O)C(Br)=C3Br)cc2)nc1C 103229250 CXIOINFZWKMBRE-PXNMLYILSA-N 480.156 4.880 0 1 JJAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@H](c3ccc(C)cc3)N(C(C)=O)[C@@H](c3ccc(C)cc3)[C@H]2C)S1 103280144 NTCKTDZKODBTRR-RWQQNZNLSA-N 492.645 4.673 0 1 JJAF C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 113487246 YKDSOAUEVPFAMM-INIZCTEOSA-N 478.634 4.616 0 1 JJAF Cc1ccc(Cl)cc1N1C(=O)c2ccccc2[C@]1(O)c1ccc2nc(Nc3ncccn3)[nH]c2c1 116258012 SVFALRKCDRLQHJ-AREMUKBSSA-N 482.931 4.912 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@@H]1c1ccccn1)CC2 144794829 ZOUMCLPVHMYQKI-RBBKRZOGSA-N 474.532 4.602 0 1 JJAF CCOc1cc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)cc(C(F)(F)F)c1 149404747 NPVLNYWBAKGQLZ-DEOSSOPVSA-N 474.479 4.643 0 1 JJAF CC/C=C/[C@H]1C/C=C\C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C\C[C@@H](C)/C=C\C=C(C)\C=C/C(=O)O1 169358202 OYPWVSHNWVXFOC-SJSHUZSFSA-N 456.623 4.740 0 1 JJAF COc1cccc(C2(NC[C@@H](O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CCCCC2)c1 206799294 WUHQTQBUGKLBLW-VSGBNLITSA-N 472.629 4.846 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(F)cc(Br)c2[nH]1 586934621 CEILJOAVGMNINC-OAHLLOKOSA-N 486.432 4.854 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1 586944732 VFWASWHCMYWAMI-UHFFFAOYSA-N 469.485 4.970 0 1 JJAF CC(C)Cn1c(SCc2nc3c(O)nc(S)nc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586964811 FZKTXULSKNSXOB-UHFFFAOYSA-N 482.422 4.861 0 1 JJAF Cc1c(Br)cnc2[nH]c(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)nc12 587113363 IFQADJVKZKVHDW-UHFFFAOYSA-N 459.291 4.920 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12 587161045 KVTUQNHBCFRDPC-UHFFFAOYSA-N 491.342 4.569 0 1 JJAF Nc1ncnc2[nH]c([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc12 587222394 KKPZZRPTJIQYFH-JOCHJYFZSA-N 462.513 4.563 0 1 JJAF Cc1nc(O)c(Br)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322103 LKEJDWQDOGIVAF-UGKGYDQZSA-N 458.283 4.977 0 1 JJAF Cc1cc(Br)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2C 587325835 ZNWJWAQSCCVZHJ-YKSBVNFPSA-N 482.305 4.833 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(I)c1)CC2=O 587471692 MGTJLHYBCIYWIO-HXUWFJFHSA-N 452.288 4.839 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cn(CC(=O)NCc3ccco3)c3ccccc13)CC2=O 587474681 GLRNATYFXNMOSX-VWLOTQADSA-N 458.514 4.915 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc2[nH]cc(I)c2c1 587572801 WWWNLIDMAUCQBN-PXNSSMCTSA-N 484.249 4.576 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccc(O)cc3)c(=O)c3ccccc23)c(O)c1 587667549 OFSUMYIBAVFAOT-UHFFFAOYSA-N 457.530 4.594 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(C(F)(F)F)nc3)c(=O)c3ccccc23)cc1OCC 587669080 QVXHSWKKVNMDHU-UHFFFAOYSA-N 483.446 4.963 0 1 JJAF COC(=O)[C@@]1(/C=C/c2ccccc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587681267 RTWBBMKLTBQFGE-LIRVVVLZSA-N 483.175 4.967 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587707465 VYOREADSDSBBQT-XUSGNXJCSA-N 482.296 4.841 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](CNC(=O)OC(C)(C)C)C[C@H]2CCOC2)N1 587752225 DGBUWJNCRMYTMF-NKSTXHLWSA-N 471.411 4.731 0 1 JJAF CCN(CC)C(=O)[C@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758558 QTAXTGVIERUWDA-OWJWWREXSA-N 472.402 4.726 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(C4CC4)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[nH]1 587801679 HTIVMWKUGWESIF-XFNZEKPQSA-N 473.346 4.831 0 1 JJAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(OC[C@@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772634499 FRSXXIMEYBCQAW-SFHVURJKSA-N 497.976 4.700 0 1 JJAF CCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1 1857617937 RMFTUGYVIYYOOZ-DEOSSOPVSA-N 497.595 4.671 0 1 JJAF CC[C@@]1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21 1857656089 INUMHURQTSNMFM-SANMLTNESA-N 459.573 4.947 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CC5CCCCC5)N4C3)[C@@H]2[C@H]1C 2356304907 HJXUJLZGVFLNMQ-CIXNUJLWSA-N 481.633 4.966 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(C(=O)O)[C@@H](O)CC[C@]43C)[C@H]2[C@@]1(C)O 2356726952 BQILHYQVNXEPJB-GADHMMERSA-N 488.665 4.879 0 1 JJAF COC(=O)C1(C(=O)OC)C[C@H](c2ccccc2)N(Cc2ccccc2OC)[C@@H]1c1ccccc1 95566539 ZFKSBWJMKOMCPO-ILBGXUMGSA-N 459.542 4.716 0 3 JJAF Cc1nc2cc(NC(=O)C(C)(C)n3cc(-c4ccc(OCCN5CCCC5)cc4)cn3)ccc2o1 205214751 NOUSSSNSAYBDLW-UHFFFAOYSA-N 473.577 4.848 0 3 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccoc2)ccc1OC 771770 GSWKCPNYRGMQSL-AHWVRZQESA-N 478.545 4.536 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 791550 PLOLXNNNDPQULV-DNQXCXABSA-N 490.600 4.702 0 1 JJAF CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NC(=O)c1cccc[n+]1[O-])c1ccccc1 13737226 XKMHNLXZVBPFGS-QHCPKHFHSA-N 460.578 4.860 0 1 JJAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O 26820795 GQJAVNFENAKQBP-OFNKIYASSA-N 495.428 4.678 0 1 JJAF COC(=O)COc1ccc(COc2ccc3cc([C@@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28338347 VXPLIKXVYZZBFD-PIIWDFAUSA-N 473.573 4.707 0 1 JJAF CN(C)[C@H]1CN[C@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)C1 28469342 COCQMKQAGWBUFU-VWNXMTODSA-N 473.617 4.915 0 1 JJAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2[nH]c(=O)ccc2c1 40973625 PMVXZCCMMGCYLP-UHFFFAOYSA-N 466.585 4.503 0 1 JJAF Cc1cccc(C(=O)NCCCN2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1 45188285 CPSGDTSEGGZTHE-VQHVLOKHSA-N 474.432 4.716 0 1 JJAF CCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)c1 45321955 DTOVBQOFHGXZPA-UHFFFAOYSA-N 459.590 4.751 0 1 JJAF CN(C)CCCOC(=O)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)Cc1ccccc1 45324165 UZKVTHWJMVHLQJ-UHFFFAOYSA-N 476.598 4.795 0 1 JJAF COc1ccc([C@@H]2[C@@H](c3ccc(F)c(F)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66252545 DWFNBCRYBVCEND-DHIUTWEWSA-N 455.457 4.871 0 1 JJAF CCCCCc1nc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2F)oc1C 82175711 OBWIFAMWABJJRF-KRWDZBQOSA-N 451.546 4.681 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198528 MNDHQGUWZHMNSS-PKTNWEFCSA-N 492.660 4.984 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82222734 YOQHGHHMXFTLHR-QFIPXVFZSA-N 488.567 4.515 0 1 JJAF CCC(=O)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95793660 BSTAXLXYTAEMTI-HSZRJFAPSA-N 482.024 4.649 0 1 JJAF C=CCn1c(CSc2nnc3sc4ccccc4n23)nnc1SCC(=O)c1ccccc1 95927519 UNPGWSQYVZBHAJ-UHFFFAOYSA-N 478.628 4.989 0 1 JJAF O=C(Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)ccc2[nH]1)C1CC1 116253139 UNAUQKILZLEBSF-VWLOTQADSA-N 476.895 4.558 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253660828 SFXSYZVVJJLJLE-FLNSCRQUSA-N 483.608 4.695 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299884509 TXMIBCGGQUEUAI-KUWBRRTOSA-N 487.358 4.944 0 1 JJAF Cc1ccc(-c2nnc(SCc3nc4c(I)cnc(Cl)c4[nH]3)n2C)cc1 586965884 TZMCHKLIHVDHAN-UHFFFAOYSA-N 496.765 4.612 0 1 JJAF O=C1C[C@@H](Cc2nc3cc(F)cc(Br)c3[nH]2)c2c(Br)cccc2O1 587004061 QCIFVUIZJCUBSN-MRVPVSSYSA-N 454.093 4.862 0 1 JJAF Fc1cc(Br)cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12 587118571 PDBTYMGLFPCHQB-UHFFFAOYSA-N 456.035 4.685 0 1 JJAF O=C(c1ccccc1)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188119 NYLTWRVMMKZMSQ-UHFFFAOYSA-N 464.266 4.713 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587710564 STDVBWKSTUPSAF-JEOXALJRSA-N 471.292 4.659 0 1 JJAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCC(=O)O 587793544 NNUSVJGJSWHXMA-DMZKTXOQSA-N 466.347 4.638 0 1 JJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c[nH]c3cnc(OCc4ccccc4)cc23)N1 962698664 NOWGBULUQQKVPE-NFBKMPQASA-N 485.437 4.988 0 1 JJAF CCCC(CCC)[C@@]1(CC2OCCO2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925879 RFVRICDYODZJAL-RPLLCQBOSA-N 469.578 4.958 0 1 JJAF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)F)(c1cccs1)N(C(=O)c1ccccc1N)CC2 963144602 UGQNBGHNJRHTED-RUZDIDTESA-N 486.540 4.514 0 1 JJAF CCC[C@@]1(CCC(C)=O)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795078 AWHBQCHSNMCMQT-MUUNZHRXSA-N 476.573 4.817 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2C[C@@H]1CCCCC12OCCO2 963863359 USHZWYGXSZNALJ-VWPQPMDRSA-N 459.583 4.996 0 1 JJAF C[C@@H](Oc1cc(-c2cncc(N3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 1857548465 MSJYGYZDSORIRD-CYBMUJFWSA-N 462.356 4.721 0 1 JJAF COC(=O)c1c(C)nc(OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)nc1-c1ccccc1 1857750976 MXXANMAPNHFSSO-UHFFFAOYSA-N 486.919 4.600 0 1 JJAF COc1ccc(CCN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N(C)C)cc32)cc1OC 789698 JONFJYSVJSVUBU-QFIPXVFZSA-N 452.595 4.764 0 1 JJAF CCN(CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6193175 DEZZPKIKNSNDEJ-UHFFFAOYSA-N 482.669 4.893 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCCc4ccccc43)C(F)(F)F)cc12 13977562 SEXWDRQEUDFISX-MWTRTKDXSA-N 460.452 4.629 0 1 JJAF COc1cc2c(cc1OC(=O)NCCN(C)C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 28952824 CCLXOPFTOAZULB-UHFFFAOYSA-N 484.556 4.679 0 1 JJAF O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)ns1)c1ccc(Nc2ccncn2)cc1 28953165 QETJBSDRXDEQFJ-UHFFFAOYSA-N 458.425 4.890 0 1 JJAF CC(C)=CC[C@@]12C[C@H]3[C@@H](O)[C@@](C(=O)c4ccccc4)(C1=O)C(=O)[C@@](CC=C(C)C)(C2=O)C3(C)C 36381746 PAPKGYKIUKVJKN-FNONPQFXSA-N 462.586 4.683 0 1 JJAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140077 KTUDWPVXFIWEPN-CWBXHPNXSA-N 499.737 4.539 0 1 JJAF C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@@H](O)[C@H](C)[C@@H]1C)OCO3 40394891 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O=C(NC1CC1)c1ccc(-c2cnc3c([S@@](=O)Cc4ccco4)nc(-c4ccccc4)cn23)cc1 118748999 UAASFEOTLCOLNQ-PGUFJCEWSA-N 482.565 4.856 0 1 JJAF C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(Cc5ccco5)CC4)C3=O)c(F)c2)C1 140621817 YMSWECYGNFJHMR-UPVQGACJSA-N 494.655 4.891 0 1 JJAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Nc3ncc(C)s3)nc2)c1F 142580069 DVSAKSWEWPBWQZ-UHFFFAOYSA-N 483.978 4.787 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)[C@H]2c2ccccc2OC)cc1 169694901 HYGMRXBNVZEGNS-SVBPBHIXSA-N 492.531 4.922 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696137 YVEFGWILWQLGAP-RPWUZVMVSA-N 492.597 4.642 0 1 JJAF Cc1nc(C(F)(F)F)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)s1 169707923 JLFHAOBOWKVPCU-UHFFFAOYSA-N 474.468 4.674 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1ccnc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225040922 BSIDHOZIXKPMBH-UHFFFAOYSA-N 460.437 4.520 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)C[C@H]2CCCC[C@@H]21 586957706 DLRHIJGKJATCHC-KCXAZCMYSA-N 451.379 4.959 0 1 JJAF COC(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587008376 VGMDEDAYBYBESP-UHFFFAOYSA-N 454.280 4.548 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(I)cnc2[nH]1 587192122 RHZKUOIJUUGTLQ-OAHLLOKOSA-N 464.307 4.519 0 1 JJAF CCCCOc1cc2nc([C@@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2cc1Br 587232110 UDNAQPLFSKUTCO-HUUCEWRRSA-N 452.393 4.541 0 1 JJAF CS(=O)(=O)C[C@@]1(c2ccccc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331740 QPVLOHARQSUCAT-GGAORHGYSA-N 494.462 4.849 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345663 JIPGRTWGEVTXKB-YIKNKFAXSA-N 473.544 4.975 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc(I)cc1)[C@@H](C2)C3=O 587428666 PUNARUNLKSYSGB-HRAATJIYSA-N 457.267 4.579 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541087 SPHOYUKHLWRBCA-RXVVDRJESA-N 455.260 4.644 0 1 JJAF CCOC(=O)C(=O)C[C@]1(C23CC4CC(CC(C4)C2)C3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599673 YUQPIMMLRJWXRC-CCOIUFSPSA-N 490.552 4.831 0 1 JJAF CCOc1ccc(-c2nn(-c3cc(C(=O)OC)ccc3C)c(=O)c3ccccc23)cc1OCC 587670281 UFCCERVWZFQWCF-UHFFFAOYSA-N 458.514 4.945 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587711487 HCQLRYSKTWARHH-WYRIXSBYSA-N 460.265 4.948 0 1 JJAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760346 PDWGANRDMKZFOM-QKFKETGDSA-N 473.342 4.603 0 1 JJAF O=C(NN1CCOCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2 653718794 HLXNVPNDEUWPNO-UHFFFAOYSA-N 469.372 4.605 0 1 JJAF Cc1ccc(-c2cn(-c3ccc(N4CCOCC4)cc3)nn2)cc1Nc1nccc(-c2cccnc2)n1 653802036 LCUJIAUYSGRBJT-UHFFFAOYSA-N 490.571 4.675 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(F)c(F)c1)(c1ccccc1Br)NCC2 962931064 ZLTNCGXDORHYSU-XMMPIXPASA-N 471.345 4.867 0 1 JJAF O=C1[C@@H](Cc2ccccc2)[C@@]2(C=CN1CCc1cnc[nH]1)c1ccsc1CCN2Cc1cccnc1 962995199 MNPQXTKPQRWNHA-GGXMVOPNSA-N 495.652 4.577 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(O)cc2Br)N1 963186637 ULZAMUKFCGUFQY-LSDHHAIUSA-N 450.638 4.515 0 1 JJAF O=C(NCc1cccc(Cn2cnc3ccc(Br)cc32)c1)c1cc(Br)c[nH]1 1857610667 YHFJUHWWXLJOND-UHFFFAOYSA-N 488.183 4.868 0 1 JJAF Cn1nc(-c2cccc(C(F)(F)F)c2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2cccnc2C1 1857613562 PPCUFFRDHLYLOU-UHFFFAOYSA-N 495.461 4.812 0 1 JJAF Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCc2ncsc2[C@@H]1c1cc(Cl)ccc1OCC(=O)O 1857627775 QMFHEFZUHVYGAJ-STSQHVNTSA-N 482.989 4.846 0 1 JJAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 1857754505 IFHXFLAYNLZYER-HSZRJFAPSA-N 475.932 4.921 0 1 JJAF COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 61923871 BSYFUQNCCCAEFZ-ZNZIZOMTSA-N 478.568 4.549 0 3 JJAF O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)cc1 1011603 NGZVMRYAACZTOO-FYXYJPLOSA-N 462.552 4.598 0 1 JJAF Cc1cc(OCc2ccccc2)ccc1C(=O)[C@@H]1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 1753989 YEWCSAJABWMCBZ-KAYWLYCHSA-N 491.547 4.516 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215775 IMBWUWCETDKKEU-SZLKJRAXSA-N 483.447 4.995 0 1 JJAF O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 4238570 OVGDRZYYJZVFIS-GOSISDBHSA-N 452.873 4.617 0 1 JJAF COc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1OC 13528763 PMSREEHLWBSKTF-UHFFFAOYSA-N 485.544 4.793 0 1 JJAF CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12 13607587 XHCMMJPZXZJLCC-INIZCTEOSA-N 453.486 4.504 0 1 JJAF Cc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(I)c(C)n1 13826876 GJZOSMHVDZVSHB-UHFFFAOYSA-N 483.313 4.729 0 1 JJAF C/C(=C\CCc1ccoc1)CCC(=O)N[C@H](CCO[P@@](=O)(O)OCCCCC(C)C)C(=O)O 14676664 LWFBNGLRUHINGB-MKRLPMOBSA-N 487.530 4.858 0 1 JJAF CCOC(=O)CNC1=Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12 26638687 JQGWCDWGKAHXKJ-RUZDIDTESA-N 468.532 4.952 0 1 JJAF Cc1cc(C(=O)N(C)c2cccc(F)c2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 29464997 ZAESEWQPXNJSNS-UHFFFAOYSA-N 468.532 4.795 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21 43009123 AASSITCVMHLTIO-MDZDMXLPSA-N 457.538 4.875 0 1 JJAF COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)ccc1F 49021664 ZZBKEJNYVUATIW-GMAHTHKFSA-N 492.558 4.824 0 1 JJAF Cc1nnc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3c(F)cccc3F)c12 49110474 RWOBMWKJRMCSJW-UHFFFAOYSA-N 454.868 4.691 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)C[C@H]23)n1C 64540483 VTGDLGOSPAKXEA-JBYIUTFZSA-N 477.556 4.989 0 1 JJAF Cc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 72132894 UTGCTLYSNFFEBO-ZRBLBEILSA-N 462.550 4.644 0 1 JJAF O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(Cl)c(OC(F)(F)F)c4)n3)ccc21 73163307 FTAQOGGKROFSNT-UHFFFAOYSA-N 481.814 4.710 0 1 JJAF CC(C)(C)C(=O)N1CCN(c2ccc3c(c2)[C@@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1 102018060 BCJIWVWKQAZSNP-OFVILXPXSA-N 461.606 4.952 0 1 JJAF CN1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(Cl)cc5F)cc4)n3n2)CC1 146169169 OKCBTGPSZRMGOF-UHFFFAOYSA-N 451.937 4.834 0 1 JJAF O=C(/C=C/CN1C[C@H]2CC[C@@H]1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311840 WDQXCAKHPJSZET-PKFCRQPISA-N 485.972 4.776 0 1 JJAF Nc1nccc(Oc2ccc(-n3cccc(C(=O)Nc4ccc(F)cc4)c3=O)cc2F)c1Cl 206006474 GMZOHLJGXWAHJC-UHFFFAOYSA-N 468.847 4.791 0 1 JJAF CC[S@](=O)(Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=NC#N 206902966 DKGCKUUOPCFNNH-YTTGMZPUSA-N 461.469 4.782 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(F)cnc(Cl)c3[nH]2)C[C@@H](C)O1 586969621 XYNHIYKLPWFGLC-VXGBXAGGSA-N 458.950 4.600 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587234930 BCFQKFKGUGHKER-MWLCHTKSSA-N 476.746 4.767 0 1 JJAF O=C(c1c(CO)oc2cc(Br)cnc12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 587275821 GFROQIXOKQGLKU-UHFFFAOYSA-N 499.271 4.961 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335327 HCNGNJKKPABFGQ-JCMHVYJCSA-N 453.510 4.906 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OCCC(=O)O 587349804 QOVCVERYSAKEBE-RSXGOPAZSA-N 466.461 4.668 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1coc2cc(Br)ccc2c1=O 587549872 YQPZCVYKPDEXBC-XXBNENTESA-N 465.255 4.964 0 1 JJAF Nc1sc2c(c1[C@@]1(c3ccccn3)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)CCC2 587616769 GVHDDBXCHFPBNX-ATIYNZHBSA-N 456.523 4.825 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc4nncn4n3)c(=O)c3ccccc23)c(O)c1 587663568 LLRZWUIZXLTVEL-UHFFFAOYSA-N 483.576 4.603 0 1 JJAF COc1cc(OC)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587678160 NGLJBMIWRHLIRQ-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF COC(=O)COc1ccc(Br)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587680758 QFFKMWWCSZYBRP-APBUJDDRSA-N 487.163 4.526 0 1 JJAF COCOc1cccc([C@]2(c3ccccn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587768926 DUSFJPJEEWIWHM-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cccn1CC 962993104 YZCCUMDCWJPOIH-SANMLTNESA-N 466.965 4.926 0 1 JJAF CC1=C[C@]2(NCCc3c(Cl)cc(Cl)cc32)/C(=C/NNc2ccc(Cl)cc2)C(=O)O1 963121393 LCURKYWJFQGWDT-LAINMTBBSA-N 450.753 4.949 0 1 JJAF O=CNc1ccc2c(c1)[C@@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)c1ccccc1-2 963180035 FYVUYEOVEXMZHI-FYYLOGMGSA-N 472.850 4.798 0 1 JJAF O=C(O)[C@@H]1Cc2occc2[C@]2(CCN3CCCC[C@H]32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963201897 STNLTDJMJLMSQP-XXJPWZBZSA-N 498.579 4.994 0 1 JJAF COc1ccc(OC)c([C@]2(c3cccc(C)n3)c3cccc(Br)c3CCN2C)c1 963281661 ULXAPJJUMLDXOO-DEOSSOPVSA-N 453.380 4.950 0 1 JJAF Cc1nn(C)c(C)c1CN[C@@H]1CCc2c(sc3ncn(Cc4cccc5ccccc45)c(=O)c23)C1 1772641082 SUWXFWFRGGGLGI-OAQYLSRUSA-N 483.641 4.657 0 1 JJAF COc1cc(NC(=O)c2cc(OC)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 1772656266 OCYLGSMEMRHAQE-PRVBGKCFSA-N 478.589 4.939 0 1 JJAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc4ccccc4n3)[C@@H](CCc3ccccc3)C2)cc1 1857570134 RXYSCHAHTSQFJP-SANMLTNESA-N 479.580 4.729 0 1 JJAF O=C(N[C@H]1C2C[C@H]3C4CC5C[C@@H]3C1[C@H](C5)[C@H]4C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1 1857588413 JTHDOQBQEZCDCT-QIXCXFDWSA-N 464.606 4.691 0 1 JJAF NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc([C@H](O)C(F)F)ccc23)c1 1857591461 OJACYIOWLJHEPM-KRWDZBQOSA-N 490.469 4.750 0 1 JJAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccc(Br)cc2)nn1 1857747002 SOOAONRMERZLQJ-UHFFFAOYSA-N 484.301 4.802 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCC=CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356443900 CSYZPSXDHSFGRE-NPZLAWLJSA-N 473.566 4.577 0 1 JJAF CC(=O)c1ccc2c(c1)O[C@@H](CCOc1ccccc1CC(=O)O)C(=O)N2Cc1ccc(Cl)cc1 12358476 URIQLFWYZMFNIZ-DEOSSOPVSA-N 493.943 4.933 0 1 JJAF CCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 15968531 KBTNVQJCNOQGPQ-AOYPEHQESA-N 478.552 4.791 0 1 JJAF biogenic CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)c(C(=O)O)c2)c2c(n1)CCCC2 26578081 FCWOLXDDSTWLPN-UHFFFAOYSA-N 455.518 4.647 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@]12C 28369990 QGLWEIVMEWURAD-XYUZXODVSA-N 455.643 4.600 0 1 JJAF O=C(c1cscn1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 28529973 BILMIPXQRPJSTI-UHFFFAOYSA-N 495.992 4.640 0 1 JJAF CCOC(=O)c1ccc(N(COC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C(=O)OC)cc1 28903667 VKWPHNRHOPZNCA-KRWDZBQOSA-N 465.502 4.902 0 1 JJAF Cc1c(NC(=O)N(C)[C@@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-] 34631715 GCPQSRQKSKYVBM-INIZCTEOSA-N 475.480 4.966 0 1 JJAF O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1 34800775 LIKNBEXRGCISBC-UHFFFAOYSA-N 471.520 4.804 0 1 JJAF CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1 36475535 FDVIZOQPGHRQNB-UHFFFAOYSA-N 451.567 4.861 0 1 JJAF in-vitro CCn1c2c(c3cccc(C)c31)C[C@@]1(O)[C@H]3Cc4ccc(OC)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 40918610 RKOLBCBUMFTVRH-UJLGHMMASA-N 470.613 4.677 0 1 JJAF O[C@H](CNCCNCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 45372400 PDXDKZUJFFIYQL-GOSISDBHSA-N 457.418 4.685 0 1 JJAF Cc1cccc(C)c1-c1noc(C)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1 59069454 FGGFYAJILPGIFX-UHFFFAOYSA-N 450.539 4.566 0 1 JJAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 73169749 AULVCSFMTFTXKC-MIQONRRQSA-N 484.644 4.590 0 1 JJAF Cc1cc(F)ccc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196667 GLBGMHPREWSBEO-AATRIKPKSA-N 466.948 4.808 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081474 CFBYIHOMSMXJKI-OAQYLSRUSA-N 485.698 4.757 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82220259 PUHJVJHNBZVSPK-VVRDVVMGSA-N 482.543 4.734 0 1 JJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)OCc2ccccc2-c2ccccc2C1=O 95678688 ZIZYGTWNPVBARE-UETOGOEVSA-N 490.619 4.983 0 1 JJAF CC(C)(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1 96927783 QRKGBMWHGWWMNU-UHFFFAOYSA-N 490.600 4.855 0 1 JJAF CCCCN(c1sc2ccccc2c1C(C)(C)O)S(=O)(=O)c1ccc(C(=O)OC)cc1 115234078 JQHWLKIDZUXWKK-UHFFFAOYSA-N 461.605 4.911 0 1 JJAF CC(C)[C@H](CNC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccn1 148190612 BQLDLNVJEDGRNH-NRFANRHFSA-N 454.534 4.972 0 1 JJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2-c2cccc(F)c2)c1 169707111 CWRCJVJSMZJTJL-KUHUBIRLSA-N 456.468 4.501 0 1 JJAF CCOC(=O)[C@H]1c2ncn(-c3ccccc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218544203 GRKNDPSPARWMCT-HXUWFJFHSA-N 477.870 4.847 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1ncc(-c3ccccc3)c(-c3ccc(F)cc3)c1=O)C2 299859417 XLPXKHYJSLBZBT-IBGZPJMESA-N 484.527 4.985 0 1 JJAF CN(Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929661 XPAMJLYLHHYKNW-UHFFFAOYSA-N 482.709 4.818 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(F)c2[nH]1 586935786 GLRDNKGILFDPKA-OAHLLOKOSA-N 460.756 4.794 0 1 JJAF CN(C)CCOc1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956644 QWCXSPKLRXNTEB-UHFFFAOYSA-N 497.020 4.575 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c2c1 586995034 CJFKJAFXIGZHAU-UHFFFAOYSA-N 466.401 4.670 0 1 JJAF Nc1ccc(-c2ccc3nc([C@@H](N)Cc4c[nH]c5cc(Br)ccc45)[nH]c3c2)cc1N 587000835 LMIOEUAPQBATAD-IBGZPJMESA-N 461.367 4.881 0 1 JJAF COC(=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1OC 587017239 KDQIMJSQBIVRMC-UHFFFAOYSA-N 464.366 4.896 0 1 JJAF COC(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1OC 587022485 YUPSYZQUJWGCAS-UHFFFAOYSA-N 457.515 5.287 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(=O)OCC)cc3[nH]2)c1 587051089 UIYIQBMALBUXAG-ZHACJKMWSA-N 454.914 4.784 0 1 JJAF O=C1COc2cc3[nH]c(-c4ccc(Oc5ccc(F)cc5Br)nc4)nc3cc2N1 587160862 GNKXWCNRYUDZKX-UHFFFAOYSA-N 455.243 4.650 0 1 JJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587194643 WRSMBTLKIFTDCO-GFCCVEGCSA-N 465.314 4.862 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2c1 587258457 KMQYQTCHZKNNHQ-NRFANRHFSA-N 472.570 4.768 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]1c1ccc(F)cc1 587349861 VWEGBPYDYNCQMF-SVEHJYQDSA-N 476.463 4.847 0 1 JJAF COc1cc2c3c(c1)O[C@](COC(=O)CC(=O)Nc1ccc(Cl)cc1)(c1ccccc1)[C@@H](C2)C3=O 587422957 RSVJOBCERKMXTB-KDYSTLNUSA-N 491.927 4.564 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CO[C@H](c4cc(F)ccc4F)[C@@H](NC(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587422988 HOIUGHYFHJJIMC-NFWWLHENSA-N 487.499 4.515 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCN1CCOCC1)c1cc2ccccc2o1 587597409 UWGWXTRZPOZKIN-LSYYVWMOSA-N 471.509 4.718 0 1 JJAF Cc1cc2c(nc1[C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)OCCN2C(=O)C(C)(C)C 587597532 VMYVSLZYSABHGD-YKSBVNFPSA-N 474.513 4.570 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587607232 LLEUUKUPIPYPKD-BVAGGSTKSA-N 475.522 4.616 0 1 JJAF COC(=O)Cc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1OC2 587607576 IBPLZYFKPSVRCE-FIBWVYCGSA-N 494.499 4.906 0 1 JJAF COc1cccc2c1Oc1cc(O)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611501 SDVDCWQWNAKKRL-KCWPFWIISA-N 470.433 4.823 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)c(I)c2)N1 587738468 OOXSWTFFNIEZLI-XYZCENFISA-N 476.127 4.696 0 1 JJAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C[C@]12O 587821336 HTRIROSLHZLPRO-PIILNXLZSA-N 468.451 4.912 0 1 JJAF CSc1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Nc2ccccc2)n1 587843889 KAOXQIDIJKUSSU-BLVKFPJESA-N 459.388 5.467 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O 587870878 KMDJLMURESUJKB-UHFFFAOYSA-N 460.387 4.687 0 1 JJAF CN1CCN(c2ccc(-c3ccc4[nH]ccc4c3)cc2NC(=O)c2cnc(O)cc2C(F)(F)F)CC1 653845427 YQJXVMGEVOIIMV-UHFFFAOYSA-N 495.505 4.958 0 1 JJAF CSc1ccccc1[C@]1(C[C@@H](C)CC(=O)O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962671941 SKLHNWNXXZNFBL-WKMTVDICSA-N 478.614 4.800 0 1 JJAF COc1cccc([C@]2(CCCC3OCC(C)(C)CO3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963024158 MJNYHGQUQMLXRI-GDJIYFAZSA-N 464.606 4.562 0 1 JJAF COC(=O)[C@H]1CC[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963442462 CYFMPAVRZGOIGN-RDNALMLJSA-N 494.547 4.614 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1c(F)cc(Br)cc1Br 963604871 FPTOJZMEUMFPPF-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF CN1CCN(Cc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1 1772572041 JKEUJOYKFKYHRU-UHFFFAOYSA-N 474.630 4.819 0 1 JJAF O=C(Nc1nccnn1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772575283 PSFXUJMGFWFJFG-DHZHZOJOSA-N 451.515 4.717 0 1 JJAF COc1cc(N(Cc2ccc(C(F)(F)F)cc2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772624640 ZMKOVURELYACKT-IAGOWNOFSA-N 466.431 4.568 0 1 JJAF Cc1ccc(-n2c(=O)c(NC(=O)c3noc4c3CCc3cc(OC(C)C)ccc3-4)c(C)n2C)cc1 1857564166 BYTAHVLOZWFSBX-UHFFFAOYSA-N 472.545 4.586 0 1 JJAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1 1857583846 CSFWIRRKNFTOOA-FQEVSTJZSA-N 487.019 4.673 0 1 JJAF O=C(O)[C@@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1 1857759854 RXHHBOYVUZRGMI-JOCHJYFZSA-N 499.507 4.528 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 2356343891 WMPQMBUXZHMEFZ-KTAUFFCYSA-N 459.675 4.821 0 1 JJAF COc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2Cc2cccs2)cc1 61923941 MBSGTVZSCSNPDE-UBFVSLLYSA-N 464.566 4.704 0 3 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccccc2)cc1 770947 LLEPVLRRADMCLI-AHKZPQOWSA-N 458.558 4.935 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 2488689 MSIDNSXGXPDBRN-FQEVSTJZSA-N 450.501 4.864 0 1 JJAF COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(OC(C)=O)c(Cl)c(C)c1C(=O)O2 3978594 RDBVNNMYIBVCEP-UHFFFAOYSA-N 455.246 4.656 0 1 JJAF biogenic,in-vitro CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCc2ccccc2Br)cc1 4042743 KNQYKFNJSRJVGW-LADGPHEKSA-N 478.390 4.923 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045199 DMDPDISTYRKFJD-PDVBFRJSSA-N 493.607 4.717 0 1 JJAF C=C[C@](C)(CC[C@](C)(O)C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](COC)NC(=O)[C@H](C(C)C)N2C 13378480 WEUZJJDCWFFQKO-FQBKVGKCSA-N 483.697 4.947 0 1 JJAF biogenic CC(C)CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 13448511 ZQBJFINZRZWLFI-UHFFFAOYSA-N 451.586 4.586 0 1 JJAF c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCCCc4nnn[nH]4)n3)cc2)cc1 13452709 IADJBVFEWPLHKG-UHFFFAOYSA-N 474.613 4.838 0 1 JJAF Cc1ccc(Cl)c(O[C@@H](CC(C)C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28131003 VYTBQMRFXSJOGU-NOZRDPDXSA-N 472.029 4.783 0 1 JJAF COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1Br 28473661 ZHNCZVOTKWGFJA-UHFFFAOYSA-N 450.340 4.778 0 1 JJAF O=C(CSc1nc2ccccc2s1)NCCCN1CCC2(CCc3ccccc32)CC1 28569191 UWZUEPMEMOCBRG-UHFFFAOYSA-N 451.661 4.875 0 1 JJAF CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)C[C@H](C(=O)O)O3)ccc(C(C)=O)c1O 29486803 SZGUXBIULYHVRY-RUZDIDTESA-N 484.545 4.766 0 1 JJAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H]1CCCC[C@@H]1O 33894953 UOFRODPUIMDZTB-HDCXSGMISA-N 493.648 4.584 0 1 JJAF in-vitro O=C(NCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 45189150 MDIASQDOYHHFFV-UHFFFAOYSA-N 465.819 4.596 0 1 JJAF COc1ccc(Nc2nccc(N3CCC(NC(=O)[C@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 45230589 ZBNISJPVPRXCKJ-QGZVFWFLSA-N 465.985 4.771 0 1 JJAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCc2ccccc2)nc1-c1ccc(F)cc1 82140333 CUQLMTZHFFDSLS-UHFFFAOYSA-N 456.477 4.554 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181065 UOBFXCRKCACIMJ-UHFFFAOYSA-N 460.969 4.771 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1 95873331 HUHKKUKPYJACGP-AWCRTANDSA-N 490.669 4.584 0 1 JJAF N[C@@H](CC1=NC=NC1)C(=O)N[C@H](C1CCCCC1)P(=O)(Oc1ccccc1)Oc1ccccc1 100618033 FPRDHUPYYBGJMQ-ZCYQVOJMSA-N 482.521 4.560 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3cccc(OC)c3)[C@@H](C(=O)OCC)C(O)=C2[C@H]1c1ccccn1 103351288 JZICRFZHZSUXKS-FOVJLYNBSA-N 490.556 4.644 0 1 JJAF COc1cc2c(Nc3ccc(C)c(Cl)c3Cl)ncnc2cc1OC[C@@H]1CN(C)CCO1 115597031 JAGHRSZQQGMOBS-AWEZNQCLSA-N 463.365 4.707 0 1 JJAF CN(C)CCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O 148919223 KKOWZZGJBVAZER-PDGQHHTCSA-N 492.605 4.528 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(I)s3)cc2)C[C@@H]2CC[C@@H]1N2C 169345338 ADBVHMDNZYEBHZ-RCJHGTSTSA-N 467.372 4.759 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3cccnc3OC(C)C)cc2)o1 169696330 YGLUIKASCANTOX-GOTSBHOMSA-N 460.530 4.936 0 1 JJAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@](CCCC(=O)N2CCOCC2)(c2ccccc2)OC1=O 169721659 QCFDLFQSJCULKM-XTEPFMGCSA-N 495.641 4.711 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C[C@H]4C[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(CO)[C@H](O)[C@H](O)C[C@@]34C)[C@@H]2C1 255257516 OZQODJCNMQIQNO-VEYYBQGLSA-N 486.693 4.787 0 1 JJAF NS(=O)(=O)c1ccc2nc(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)sc2c1 299834511 JNVXFQBYCCMGNM-FQEVSTJZSA-N 468.991 4.953 0 1 JJAF Cc1nc(N)c2c(-c3ccc4c(c3)CCN4CC(=O)c3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1 299865876 OFKRFKMCADRHKY-UHFFFAOYSA-N 483.469 4.929 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)C1 299887654 ZEWDBWZENSCDNJ-TYBLODHISA-N 497.643 4.630 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](O)[C@H](C)c4ccc(C)cc4)[nH]c3c2)cc1 586887229 IHWYAVNENWCASM-WAIKUNEKSA-N 451.548 4.518 0 1 JJAF COC(=O)c1cc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2c(F)c1Nc1ccccc1 587044319 ZUBHOSSUEGPRQV-MRXNPFEDSA-N 456.543 4.852 0 1 JJAF N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccccc1Cl 587059670 TURDGGPGXMLKJS-KRWDZBQOSA-N 461.374 4.913 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(=O)OC)c(OC)c4[nH]3)nc2n1 587114842 JUUFFKOHWHBPOB-UHFFFAOYSA-N 479.484 4.824 0 1 JJAF CCOc1cc(/C=C/c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)ccc1OC(F)F 587129106 BYMUWZOVONINOF-XYOKQWHBSA-N 465.522 4.764 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc([C@H]4CC(=O)N(Cc5ccc(F)cc5F)C4)[nH]c3c2)cc1 587149158 MDLMXWIMPRHYDE-KRWDZBQOSA-N 477.467 4.936 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2c1 587164039 QMWJTEBAYUETJR-UHFFFAOYSA-N 466.538 4.700 0 1 JJAF CN(C)CCOc1ccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2c1 587194150 MPRFXRWVMASUJO-UHFFFAOYSA-N 484.600 4.927 0 1 JJAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344786 NQDFPSKJPPJPKM-YRLRHBCXSA-N 475.516 4.719 0 1 JJAF O=C1c2cc(O)ccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(O)ccc21 587357527 UICUXOAMNMXLDO-LEAFIULHSA-N 468.436 4.790 0 1 JJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccccc1C(N)=O 587576910 ISNOCTRZKCVXBR-LEAFIULHSA-N 497.503 4.782 0 1 JJAF Cn1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1/C=C/C(=O)O 587580685 YXSVVBMUHXWPGV-OXXBRZMLSA-N 467.477 4.734 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589448 OSPDURBJNMXTSA-SQJMNOBHSA-N 459.454 4.762 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619905 VRMFVDNSLYFDAR-IBVKSMDESA-N 493.537 4.782 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(Cc3cccc(C(F)(F)F)c3)nn2)N1 587710794 FFPQXBAEEYEWAU-JEOXALJRSA-N 469.280 4.870 0 1 JJAF CCOC(=O)[C@]1(c2cccc(Br)c2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725488 QKHKYLAQEPSYSY-APBUJDDRSA-N 489.154 4.831 0 1 JJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1I 587739321 VFSJAVZGRMGQAW-XTZNXHDOSA-N 490.154 4.999 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccccn2)(c2ccc(C(=O)O)cc2)N1 587774771 XQKGYRBOSQHRFW-PSLXWICFSA-N 455.327 4.702 0 1 JJAF COC(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587788945 AWAAKKUILOKSPA-FPTDNZKUSA-N 450.348 4.716 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(OCC3OCCO3)cc2)(C2CCC2)N1 587831931 JARBUMALUNEIEW-MYYSRTQBSA-N 476.386 4.918 0 1 JJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1ccc(Br)cc1N1CCOCC1 962713543 SCQFTUDCORXEQV-GAJHUEQPSA-N 477.443 4.878 0 1 JJAF Cc1ccc([C@@]2(CC(C)(C)C(=O)O)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)c1 962968647 PPQUYDSXEFFZBW-GAJHUEQPSA-N 451.897 4.578 0 1 JJAF CC[C@@]1(c2ccc(O)c(N)c2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018921 LTADBTKVICTXHI-AJTFRIOCSA-N 489.959 4.914 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@H](c3cc(Br)ccc3NC(=O)OC(C)(C)C)c3cccc1c32 963029138 MYIPXDTWUQGFNN-YEJXKQKISA-N 472.383 4.939 0 1 JJAF C[C@]1(COc2ncn(-c3ccccc3)n2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832636 RBFITKIBPLHOSI-MUUNZHRXSA-N 465.557 4.768 0 1 JJAF CCN(CCN(C)C)C(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1772580548 OLUIWSFKZGHVPC-BVUBACSVSA-N 454.611 4.691 0 1 JJAF CC[C@@]1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21 1857650197 IDNJKMAZNUUVIO-VWLOTQADSA-N 463.536 4.744 0 1 JJAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O 2356611784 JXYDIMPGHDVMBF-YTLKJYFSSA-N 488.709 4.887 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H](C(C)(C)O)[C@@H]4OC(=O)[C@]3(CC[C@@]21C)[C@@H]4O 2356687572 SXBAXCRSULAGTP-DUYNDWETSA-N 488.709 4.706 0 1 JJAF CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(Cl)c(N)cc3OC)ccc21 3269463 CFFQPYBDUOGELD-UHFFFAOYSA-N 451.910 4.854 0 3 JJAF CC1(C)C[C@@H](N(CCc2ccccc2F)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758629 SFKFKJQEQGUDIR-XMMPIXPASA-N 475.564 4.981 0 1 JJAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 789555 FKMYVYVSZUYYGH-HSZRJFAPSA-N 467.585 4.938 0 1 JJAF C[C@@H](NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1)c1ccccc1 2112336 IQBKAFUCEILPNO-LDLUVENISA-N 478.552 4.899 0 1 JJAF biogenic COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1 4238789 RQBKJSRQMAGPQA-UHFFFAOYSA-N 471.542 4.724 0 1 JJAF aggregator CCCCc1nc(-c2ncccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742392 OZIKPLMKZGGDBG-UHFFFAOYSA-N 493.571 4.970 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(I)s3)cc2)C[C@@H]2CC[C@H]1N2C 28132285 ADBVHMDNZYEBHZ-MKSNKDDYSA-N 467.372 4.759 0 1 JJAF Cc1cc(C(=O)Nc2ccc(C(=N)N3CCOCC3)cc2F)n(-c2cc3ccccc3cc2F)n1 28235377 DZVITLXDZRGFHH-UHFFFAOYSA-N 475.499 4.522 0 1 JJAF O=c1cc(-c2ccccc2)nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]1 28360259 YOLGAFHQHDEUDF-UHFFFAOYSA-N 492.215 4.554 0 1 JJAF CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O 38564849 DDDLPZLPIULJGO-SNVBAGLBSA-N 471.387 4.860 0 1 JJAF CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccnc2)cn1 64526638 YXYKXUCJHCNGMK-ZOERXFPOSA-N 475.589 4.885 0 1 JJAF O=C(c1nc(CC(F)(F)F)c[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1 64549327 ISACVKUBPAACPD-NRFANRHFSA-N 455.480 4.988 0 1 JJAF Cc1ncsc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cncs2)CC1 72103359 OCQMBBAPDJJMDS-GOSISDBHSA-N 466.554 4.911 0 1 JJAF O=C(NCC1(N2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179827 NNZRXHOSQOATNW-UHFFFAOYSA-N 488.636 4.973 0 1 JJAF O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1 73417839 SYPKBQIMDNYPFL-NDEPHWFRSA-N 486.019 4.513 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82204552 GDQRTNNFVYFQNS-QHCPKHFHSA-N 462.569 4.574 0 1 JJAF O=C1N[C@@H]2CS[C@@H](CCCCCc3cn(CCCCOc4cccc5ccccc45)nn3)[C@@H]2N1 87613107 VOARGEKOEJKJMZ-PZUNEJSGSA-N 479.650 4.559 0 1 JJAF Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cc(Cl)cc34)c2)cn1 114348765 JXYHLSHMUKGXOI-CQSZACIVSA-N 460.925 4.511 0 1 JJAF C/C=C(\C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119269038 GQSRIBUSVVSLSQ-GXSIFPNTSA-N 462.715 4.937 0 1 JJAF in-man Cc1cc2c(-n3cnc(-c4cnn(C)c4)c3)cccc2c(-c2ccc(C(N)=O)c(NCC3CC3)c2)n1 145563534 KZWWVNBRVVJWOV-UHFFFAOYSA-N 477.572 4.717 0 1 JJAF COc1cc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]2c2ccccc2OC)ccc1-c1ccsc1 169695433 HTVPXRPDSDDWPE-XZOQPEGZSA-N 463.555 4.931 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCCO)cc2)s1 169695567 RILDIIWENFCDDH-ZEQRLZLVSA-N 477.582 4.593 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@H](Cn5c(C)nc6cnccc65)C4)cc23)ccn1 200857027 DDDHTSBWXQKFBL-UGKGYDQZSA-N 479.588 4.975 0 1 JJAF COCc1[nH]c(C(F)(F)F)nc1-c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1C 220790820 BBYNPMVFPQVYAE-UHFFFAOYSA-N 454.452 4.662 0 1 JJAF N#Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1 221386818 MEPBCCOWTMGIMA-UHFFFAOYSA-N 489.479 4.697 0 1 JJAF O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4c3OCC4)cc2)c1 221672615 WHYMEDJKNGFWOH-QHCPKHFHSA-N 479.479 4.835 0 1 JJAF COc1cc(-c2cccnc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225087108 KIKGMRFEJHMFFB-UHFFFAOYSA-N 487.516 4.702 0 1 JJAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCCCC2)cc1F 225230226 GAUCTMQMNSDYNT-UHFFFAOYSA-N 463.493 4.817 0 1 JJAF CO/C=C(C(=O)OC)/C(C)=C/C=C/c1ccc2c(c1)OC(C)(C)[C@H](OC(=O)C=C(C)C)CO2 238734550 XHTDTTUHJDIDAP-WVFWRXBRSA-N 456.535 4.777 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(C)c5[nH]4)c3c2)cc1 586952960 LCLRWTLWVFOOIA-UHFFFAOYSA-N 474.542 4.992 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587049629 SSXOAWJOBGFDOU-UHFFFAOYSA-N 453.852 4.940 0 1 JJAF Cc1ccc2c3c(c4c(nc13)C[C@@H]4C(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)-c1ccccc1C2=O 587097957 RADASURFCHNFAC-UTKZUKDTSA-N 497.595 4.862 0 1 JJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c(F)c2)c1 587147218 GUDYEBBFCOHMQU-UHFFFAOYSA-N 461.493 4.575 0 1 JJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c(O)nc(S)nc4[nH]3)c12 587167756 CHTIANIKSULMOG-UHFFFAOYSA-N 461.526 4.888 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(OC(C)C)cc4[nH]2)cn3C2CC2)CC1 587171770 BCHFIEFVJKUSTO-UHFFFAOYSA-N 489.595 4.948 0 1 JJAF O=C(O)/C=C\C1=COc2ccc(F)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587334460 MRHOMVWDVVZKMF-JDPZQRTKSA-N 462.404 4.842 0 1 JJAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340438 UYEPKIWGAPXSKE-QFQXNSOFSA-N 463.461 4.675 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H](C1)N3Cc1ccccc1)O2 587398039 DMQBHDVRUNQGMJ-BXQZUURRSA-N 477.605 4.565 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541796 VKMJQOFSCTVLDT-YKSBVNFPSA-N 499.313 4.584 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546962 KLIVVOYHWYKWOE-UGKGYDQZSA-N 478.444 4.605 0 1 JJAF Cc1cccc(OCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1C 587563840 JTAFHWRCAIAPHN-UHFFFAOYSA-N 494.534 4.682 0 1 JJAF C[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587588688 RIMHXFPVHRAMCM-ZPBOBRSPSA-N 459.498 4.914 0 1 JJAF COc1cc(Br)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OC 587680270 OVSNFONRCDYIDU-XYZCENFISA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587708631 CJQRAMWFEOOZCT-NSPYISDASA-N 471.292 4.659 0 1 JJAF COc1ccc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587719757 LQTVZDAGJZJDEO-FIKIJFGZSA-N 472.301 4.873 0 1 JJAF Cc1cc(I)cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1N 587738063 JTNVSJAYYYFFPL-MLCYQJTMSA-N 489.170 4.881 0 1 JJAF O=C(Nc1cccc(O[C@H]2CCCN(C(=O)c3ccno3)C2)c1)c1cccc(C(F)(F)F)c1 653825828 BYJXSUYUSXPARP-IBGZPJMESA-N 459.424 4.629 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cn(-c3ccccc3)nc2-c2ccncc2)N1 962632222 LEKHTQXQHGTBBJ-JTHBVZDNSA-N 480.446 4.521 0 1 JJAF OCC1=C[C@@]2(C(OCc3cccc(F)c3)=CO1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962642200 OFNIGAMRAHSOQW-YZNIXAGQSA-N 484.571 4.733 0 1 JJAF O=C(O)CCCCC[C@]1(c2ccccc2C(F)(F)F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962925554 VTTYGKRQGQXGFX-UGKGYDQZSA-N 453.432 4.722 0 1 JJAF COc1ccc2cc([C@@H]3c4c(C)cccc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)c(O)nc2c1 963841305 KZSQGWXMUOKRHG-HOYKHHGWSA-N 478.545 4.983 0 1 JJAF COc1ccc(-c2c(N=c3cccn[nH]3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857612584 FNEJUHGWCJRLHO-UHFFFAOYSA-N 486.535 4.988 0 1 JJAF O=C([C@@H](O)c1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857615625 PWHMXAFALGPCIQ-AHWVRZQESA-N 496.529 4.611 0 1 JJAF O=C(NCc1ccccc1)c1cccc(NCc2nnc(-c3ccncc3)n2Cc2ccccc2)c1 1857744134 KZLYWFHUGVPTGF-UHFFFAOYSA-N 474.568 4.931 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1)C1=CC=C(C2=CC(=O)O[C@H]2OC(C)=O)[C@]1(C)CC3 2356652157 QUSIHXXYDCIMEL-JTYPUZEYSA-N 452.547 4.854 0 1 JJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@]1(O)[C@@](C)(C(=O)O)CCC[C@]21C 2356751401 CUJCPWPCTMMLKM-QGBLOFQASA-N 452.547 4.813 0 1 JJAF CC(C)[C@@H]1C[C@H](O)[C@H]2[C@]3(C)CC=C4[C@H]([C@H](O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]45CO)[C@@]3(C)CC[C@]12C 2356818287 DSIFCBFKFVCNNU-PYLZBDOISA-N 474.726 4.939 0 1 JJAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc2ccnc(N)c2c1 13444918 FLCBADIIGVYFAJ-OEAKJJBVSA-N 494.523 4.610 0 1 JJAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 27519304 GCGIDZQFZLNYTE-HRLKFNROSA-N 491.591 4.968 0 1 JJAF CCCN(CCCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 28763059 JYCRWHDGIJVTAM-QFIPXVFZSA-N 470.654 4.981 0 1 JJAF Cc1c(C(=O)N(C)CCc2ccccc2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc12 29126984 PLYULNVAQNVGLF-OALUTQOASA-N 468.619 4.723 0 1 JJAF CSc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 40899311 RJXJUTUCDWNMMO-UHFFFAOYSA-N 467.982 4.848 0 1 JJAF COc1ccc(C(=O)Nc2ncc(Oc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43076910 BDUDAJMYKDJWFI-UHFFFAOYSA-N 454.426 4.586 0 1 JJAF O=C(Nc1ccc(Cl)cc1)N1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72103642 BVCJFLBXIQLILO-NRFANRHFSA-N 460.340 4.862 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 82172254 WCDAPZLPHWMQSG-RUZDIDTESA-N 496.648 4.935 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Br)cc2)cs1 82194434 PLVYLBPOEUZMBO-ZTNFWEORSA-N 480.472 4.845 0 1 JJAF Clc1ccc2c(NCCNCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 84670102 WLZLGTBHWPHETH-UHFFFAOYSA-N 469.420 4.793 0 1 JJAF COc1cc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC 96929017 ZXMVAZCDGDDUJP-STZFKDTASA-N 492.549 4.625 0 1 JJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(O)CC(C)(C)CC2=N1 101491380 FIZNXNPJACJXOF-WAIKUNEKSA-N 463.530 4.960 0 1 JJAF O=C1c2cc(NCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21 103273308 IHRSKWJTBFIKGM-UHFFFAOYSA-N 465.500 4.576 0 1 JJAF C/C=C(\C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937112 GQSRIBUSVVSLSQ-KNVMEAOLSA-N 462.715 4.937 0 1 JJAF endogenous,in-man Cc1ccc(F)cc1[C@H]1CCc2cc(Oc3ncc(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1 145594438 RDZXKONQDDTKJP-DYESRHJHSA-N 454.523 4.656 0 1 JJAF CC(C)NC(=O)COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1 149372354 DEERZJKACOQSGM-UHFFFAOYSA-N 452.518 4.820 0 1 JJAF CCc1nn(Cc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O 168938502 GRNBXSFOOPOPFA-UHFFFAOYSA-N 474.388 4.920 0 1 JJAF Cc1ccc(NC(=O)c2cccc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225983520 ZWLYLYAHGLYJPE-UHFFFAOYSA-N 467.516 4.561 0 1 JJAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@]12OC3(C)C 238784215 DYIRRWCRTYGSEE-OODASDJYSA-N 466.530 4.603 0 1 JJAF Cc1nc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc2cc1Br 586968120 JYRUTTCVXZKITD-BETUJISGSA-N 499.438 4.878 0 1 JJAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587069247 GLCHGIDOUYZVHQ-HNNXBMFYSA-N 475.401 4.956 0 1 JJAF CCCCCOc1cc2nc([C@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2cc1Br 587231007 LLFIJAHGJSVSEF-HOTGVXAUSA-N 466.420 4.931 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(CNCc5ccco5)cc4)nc3c2)cc1 587231940 IQWQIQYWAWPTLS-UHFFFAOYSA-N 488.569 4.922 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@@H]1c1ccc(F)cc1 587320861 BMSVBASJCPQUQH-DENIHFKCSA-N 454.251 4.500 0 1 JJAF CCOC(=O)COc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347751 MNYBULOTAAEDSL-AOYPEHQESA-N 450.462 4.748 0 1 JJAF COCCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587350061 RAQRMAZMRLIRHN-AZGAKELHSA-N 452.478 4.839 0 1 JJAF COC(=O)C1(c2cccc(Br)c2)CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587416817 FZPPHVUXQSKZBP-WZFBRQLOSA-N 471.347 4.629 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(C1CCN(C(=O)OC(C)(C)C)CC1)CC2=O 587477218 WRKXEKJSIPTDKN-SANMLTNESA-N 475.582 4.649 0 1 JJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Br)c(Br)cc12 587500965 ZFFKDGOCJYSUQB-FQEVSTJZSA-N 477.152 4.903 0 1 JJAF O=C(O)CSC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605457 CQEOFBGEVMRQHG-OFNKIYASSA-N 456.903 4.721 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3nccc(OC)n3)c(=O)c3ccccc23)c(O)c1 587660977 LIZNJDHZWOLWOB-UHFFFAOYSA-N 473.577 4.964 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1c1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 587793350 DJGKNRHEGDPDGY-RVONNTIBSA-N 474.370 4.644 0 1 JJAF Cc1ccc([C@]2(CCC(=O)CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587849230 RNPNKSCEOQGUQI-LAJNKCICSA-N 468.388 4.950 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@H]1c2ccsc2CCN1Cc1cccn1C)C(=O)O 962401988 YBVHVCXMEYHWNR-LHSJRXKWSA-N 475.408 4.849 0 1 JJAF CC(C)c1nn(C)c2c1[C@@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(Br)c1)NCC2 962905246 DABCMPRZTRJLDR-TUVUNVSASA-N 460.416 4.586 0 1 JJAF CCOC(=O)CCCC[C@]1(c2ccc(I)cc2)NCCc2c(C)ccnc21 963075767 SVCDOBSRGJOZNK-JOCHJYFZSA-N 478.374 4.507 0 1 JJAF CCOc1cc([C@@H]2NCCc3ccc(O)cc32)ccc1OCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 963341617 NNQGMVYSWVSDBC-WTILKEDBSA-N 478.633 4.832 0 1 JJAF COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N(C)CCN(C)C)cc4)n[nH]c3c2)c1F 1772570700 CGBKLNITKCQKHO-UHFFFAOYSA-N 479.531 4.767 0 1 JJAF CC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)ccn2)c2cnccc21 1772647742 KQSSJZUMYXADDW-UHFFFAOYSA-N 496.489 4.590 0 1 JJAF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1 1857549409 AWAUPZPXGAJICZ-HNNXBMFYSA-N 478.892 4.521 0 1 JJAF COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCNCC1 1857759262 RUPLHSKMNNTYKA-UHFFFAOYSA-N 464.610 4.696 0 1 JJAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@H]1[C@@H]2C1(C)C 2356610270 XRKKWQJXMDOLJE-HMIATNAGSA-N 480.645 4.862 0 1 JJAF C[C@@H](CC[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356677458 DDUGSCXKUOFBQJ-XOXKSSBSSA-N 450.704 4.915 0 1 JJAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O 2356761559 OLZQPRLALKGOBH-MEUWUXBHSA-N 494.625 4.794 0 1 JJAF Cc1ccc(CNC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)cc2)cc1 2108544 MTCLYTGSKVKUHZ-GDLZYMKVSA-N 478.552 4.646 0 1 JJAF biogenic CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 13286685 KNRYOPSCTHRFSY-JZCNTLAZSA-N 463.622 4.508 0 1 JJAF CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1 13490402 OQWIWWJQJXRHIU-UHFFFAOYSA-N 487.560 4.598 0 1 JJAF C1CCN(P2(N3CCCC3)=N[P@](N3CCCC3)(N3CC3)=N[P@](N3CCCC3)(N3CC3)=N2)C1 28762387 ZIKSBLMRSHFIMU-MEKGRNQZSA-N 499.525 4.853 0 1 JJAF CC(C)c1cc(Oc2c(Br)cc(C[C@@H]3NC(=O)NC3=O)cc2Br)ccc1O 29123945 GDJGCPWBLBITAY-HNNXBMFYSA-N 498.171 4.583 0 1 JJAF COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Cl)c1 40393376 MTRFPHKOVNDQRZ-GIPWTMENSA-N 456.322 4.502 0 1 JJAF O=C(O)COc1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1 40428933 BQHRITAIBBBODG-ZCYQVOJMSA-N 451.950 4.651 0 1 JJAF C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O 45285984 PXQRUGFCIMQGGP-RLWLMLJZSA-N 455.554 4.836 0 1 JJAF CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143546 LGTSEOHWQIVJTF-BXWFABGCSA-N 456.587 4.688 0 1 JJAF COc1ccc(OCCCCCN2CCC[C@H](COC(=O)c3cc(=O)c4ccccc4o3)C2)cc1 82156275 CUQJQSVWSGQYFO-NRFANRHFSA-N 479.573 4.920 0 1 JJAF O=C(NCc1ccc(F)cc1)c1nc(NCCc2c[nH]c3ccccc23)c2cccnc2c1O 95575114 DEEQJHMLWWWDLS-UHFFFAOYSA-N 455.493 4.540 0 1 JJAF O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1 95576194 BATQCPTUBUKUDO-VWLOTQADSA-N 475.004 4.730 0 1 JJAF Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc2)cs1 138525609 MDGHXOMSJNSETR-UHFFFAOYSA-N 498.586 4.688 0 1 JJAF COc1ccc(OCC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 143988371 KDDNMOBVNMEVHU-JTHBVZDNSA-N 475.516 4.653 0 1 JJAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F 144635996 HUDRNHDOXYDWCB-HRNNMHKYSA-N 488.550 4.817 0 1 JJAF O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Oc3ccccc3)s2)s1 169698267 OQZOYSSAWDUKFE-UHFFFAOYSA-N 494.602 4.747 0 1 JJAF COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1C 199984540 LEWPPXXDZKCQMC-JOCHJYFZSA-N 490.629 4.678 0 1 JJAF CC(=O)N1CCC(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCN(C)CC5)cc34)n2)CC1 226057815 OVQMFQSWSVOSFZ-UHFFFAOYSA-N 481.044 4.758 0 1 JJAF CO/C(=C/C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@H](C)N(C)C[C@H]1C 299857951 PCBUCYJGAZFAEG-PYCCAFEPSA-N 479.452 4.549 0 1 JJAF C[C@H](NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 299879660 LASAMHPHZJFACI-WUMKDDEVSA-N 464.537 4.529 0 1 JJAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)cc1 586946280 ITJXTZOIBVIXLM-CYBMUJFWSA-N 493.429 4.725 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C[C@H]2CCCC[C@H]21 586962386 WXGRHZDHMLICCZ-BNOWGMLFSA-N 485.919 4.671 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CSCc3ccccc3)NC(C)=O)nc2c1 586974969 ZIGYQWYUHLANIP-GOSISDBHSA-N 476.396 4.613 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(C(=O)OC)nc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056301 OSKRGSCMBYRBOF-SFHVURJKSA-N 487.343 4.616 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(/C=C/c3ccc(OC(F)F)c(OCC)c3)[nH]c2c1 587131011 SYQQISRCUUZJNL-YRNVUSSQSA-N 465.522 4.812 0 1 JJAF CC(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218587 JZAFTCUCJYTZLL-FQEVSTJZSA-N 451.523 4.855 0 1 JJAF NS(=O)(=O)c1ccc(Oc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605689 DQZYWVAKACRNSA-OZXSUGGESA-N 489.505 4.535 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnn(C)c3)c(=O)c3ccccc23)c(O)c1 587664044 VVSGWOXRFKJWHE-UHFFFAOYSA-N 473.577 4.598 0 1 JJAF COC(=O)C[C@@]1(c2ccccc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587681112 WGVQZVBWGKJXSI-WLRWDXFRSA-N 471.164 4.692 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN2C(=O)c3ccccc3N/C2=C/Cl)N1 587691071 BPQOKBFRRMMNNX-TZEKSDRHSA-N 464.766 4.943 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(I)cc32)N1 587735653 WMVWWCFIISKGBL-XTZNXHDOSA-N 488.138 4.753 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cn1 587864351 YFQLPYXLEQLIHU-HZPDHXFCSA-N 494.539 4.628 0 1 JJAF CC(C)N1CCN(CCCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618009810 KDLNKKSSQNFISR-UHFFFAOYSA-N 459.682 4.809 0 1 JJAF O=C(N[C@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)C1)c1cc(-c2ccco2)on1 621477896 XFYSCSQHVAVIJK-LBPRGKRZSA-N 487.356 4.617 0 1 JJAF NCC1C[C@@H]2CC[C@H](C1)C21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963005812 ADDXUBQVPLKXPQ-YWGNNJLISA-N 477.992 4.563 0 1 JJAF O=C1Nc2cc(Br)c(Br)cc2[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963110011 QMTJSGKVMGTLHG-BUXKBTBVSA-N 466.148 4.567 0 1 JJAF C=CC(=O)Nc1cccc([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)c1 1772577402 DWCINJSURHVICU-QHCPKHFHSA-N 479.540 4.971 0 1 JJAF COc1ccc2c(CN3CCC4(CC3)OCCO4)cn(CCCOCc3ccccc3)c2c1 1857634650 QAUBHWOSPLQHGY-UHFFFAOYSA-N 450.579 4.596 0 1 JJAF CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(N[C@H]3CCCOCC3)n2c1 1857772302 ULQGVCKWTREQHQ-AWEZNQCLSA-N 469.394 4.661 0 1 JJAF Cc1coc(C(=O)CCCCC[C@H](NC(=O)C2CCN(C)CC2)c2ncc(-c3ccc(F)cc3)[nH]2)n1 1911572293 UPTHKGNCOWCZQD-QFIPXVFZSA-N 495.599 4.845 0 1 JJAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(CCCC(C)C)[C@@H](O)CCC(C)(C)[C@@H]12 2356754446 CNBOKUGNSODLOG-OTHOAGMYSA-N 464.643 4.562 0 1 JJAF COc1ccc([C@H](CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 13661658 TWAJBMAJPYTONW-VWLOTQADSA-N 462.590 4.762 0 3 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 773005 HBRUJZSRXWSJSH-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CCCCCCC1)[C@H]1CCCC[C@@H]1O 3916870 HDKBRWNWTQPTJI-DQEYMECFSA-N 469.626 4.725 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)cc1 4075482 MXZXLFPLXZGUJT-XCZPVHLTSA-N 487.600 4.611 0 1 JJAF CCOc1ccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1 8594695 ZKEFKTVLHLONEN-FQEVSTJZSA-N 470.577 4.686 0 1 JJAF COc1ccc(-c2coc3c(CCC(C)(C)O)c4c(c(O)c3c2=O)CCC(C)(C)O4)cc1OC 13374414 OHRZKULNMHVVEI-UHFFFAOYSA-N 468.546 4.990 0 1 JJAF biogenic CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 13779839 KTUDWPVXFIWEPN-BJESRGMDSA-N 499.737 4.539 0 1 JJAF CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(=O)O 28572206 HJIBDHCYXJHTBD-QFIPXVFZSA-N 470.971 4.570 0 1 JJAF CC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)Nc1cccc(-c2ccccc2)c1 36338706 PFZFRKQHHZWYNL-IZZNHLLZSA-N 463.622 4.801 0 1 JJAF COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71333567 QQLRSGYTKYKGIH-AWEZNQCLSA-N 456.882 4.892 0 1 JJAF COc1ccc(CCNc2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)cc1 82131764 QREPZNMPTOXHGL-UHFFFAOYSA-N 488.588 4.973 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCc2ccccn2)cc1 82180190 MKLQHSDQCJQKHM-UHFFFAOYSA-N 478.556 4.838 0 1 JJAF CC(C)c1nc2c(NCc3cccc(F)c3)ncnc2n1CCCCOC(=O)C(F)(F)F 82184666 XPIKNBYXKGFHEE-UHFFFAOYSA-N 453.440 4.587 0 1 JJAF COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc([S@](C)(=N)=O)cc1 95574687 FZGYCYMUGOQSDF-JGCGQSQUSA-N 493.372 4.937 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C)o2)C1 95583322 HNEHAULFZYCADY-IBGZPJMESA-N 498.944 4.896 0 1 JJAF COc1ccc(-c2cc(C(=O)NC(C)(C)C(=O)NCCCOC(C)C)c3ccccc3n2)cc1C 96910678 UYUFZWCLXVPATL-UHFFFAOYSA-N 477.605 4.659 0 1 JJAF CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OCC 96928592 PDJKRHIGRUTFGS-UHFFFAOYSA-N 466.877 4.653 0 1 JJAF CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O 103240472 SXFSYTYYYGDVGV-UHFFFAOYSA-N 478.526 4.921 0 1 JJAF CCCCS(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118745500 CPBCEJZCAZPZPM-UHFFFAOYSA-N 474.586 4.529 0 1 JJAF O=C(N[C@H]1CCCCN(C[C@@H]2CCc3ccccc32)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205013689 BMRYKEJDIAKWKW-ZEQRLZLVSA-N 465.601 4.939 0 1 JJAF COc1nccc2oc(-c3cnc4ccc(O[C@@H](CNC5CC5)c5ccc(F)cc5)nn34)cc12 205344259 VSJAKGNURUOQAM-QFIPXVFZSA-N 459.481 4.557 0 1 JJAF CO[C@]12[C@H]3CC(C)(C)[C@H](O[C@@H]1C[C@]1(C)C3=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@](C)(OC)[C@@H]4CC[C@]31C)[C@H]2O 255274114 VUJFAOXEKSVBMD-RJJKNPGGSA-N 488.709 4.885 0 1 JJAF Cc1ccc(O[C@@H]2C[C@@H](n3cnc4c(O)nc(Br)nc43)O[C@H]2Oc2ccc(C)cc2)cc1 299815179 DKZYPYLJPMBYPP-KGVIQGDOSA-N 497.349 4.683 0 1 JJAF O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCCC4)C=C[C@H]23)cc1 299838337 UPVLUCLFYXJYAO-SVBPBHIXSA-N 498.631 4.802 0 1 JJAF CCCOc1cc2[nH]c(-c3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)nc2cc1Br 586936306 LHANKNLVEDTOEL-ZDUSSCGKSA-N 466.401 4.858 0 1 JJAF Cc1oc2nc(Br)nn2c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322284 GYYVPYPYADJABU-HRAATJIYSA-N 472.270 4.512 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc(N(C)C)n(-c3ccc(Br)cc3)c1Cl)O2 587370051 ASNZUVPQOWIFKU-QGZVFWFLSA-N 475.774 4.951 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375423 SBHNTVNAAZIXMO-NBGIEHNGSA-N 467.518 4.942 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc(NS(=O)(=O)N3CCCCC3)cc1)O2 587409547 MHJKKLAQTSCCMH-HHHXNRCGSA-N 491.613 4.629 0 1 JJAF CCCOc1ccc([C@@]2(CCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCCC 587442142 ONEQNWXVRXFKTN-NIYFSFCBSA-N 454.519 4.781 0 1 JJAF Cc1cc(Br)c2ncc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)n2c1 587677459 ALNZEOYHPBVYTB-QGHHPUGFSA-N 453.153 4.930 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1cccc2ncccc12 587758357 IOAQXPJUYAKQGK-ZAMGYDSWSA-N 466.358 4.823 0 1 JJAF COc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587805773 HRGLWQFXPDKYJN-UAYQAUMTSA-N 462.359 4.876 0 1 JJAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)N[C@H](C)Cc2ccc(F)c(Br)c21 587835565 PVTWDFUNHHZSFK-NTDBCUBYSA-N 462.359 4.585 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(C(F)(F)F)nc(-c2ccncc2)n1 587868313 KDTYOWFJKFLBFD-UHFFFAOYSA-N 466.345 4.833 0 1 JJAF Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)c2ccccc2CN2CCCC2)n1 618016832 CXRITKPWIYAXMK-HSZRJFAPSA-N 461.997 4.952 0 1 JJAF Cc1cc(OCc2nnc(SC3CC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1 621477734 XZYBJVYCTGQGNW-UHFFFAOYSA-N 492.626 4.875 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cc(F)ccn2)C3=O)cc1 653850039 CJMSBONDJBVSHR-UHFFFAOYSA-N 487.940 4.773 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)c1cc(C)cc(O)c1C(=O)c1c(O)cc(OC)cc12 962939001 BAFCJTFYKXWUQL-WQIZZMQYSA-N 454.526 4.657 0 1 JJAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@H]2c1cnc(NCc2ccccc2)nc1 962962760 XCRHQABMSBKYFL-QFIPXVFZSA-N 454.496 4.848 0 1 JJAF CCOC(=O)CCC[C@]1(c2cc(F)cc(Cl)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963869 IXCUVEZAMVIXKT-HTAPYJJXSA-N 490.305 4.987 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccccc2[C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)CC1 963093514 BVARKSHJKQYVDA-SQJMNOBHSA-N 451.586 4.993 0 1 JJAF COc1cc2c(cc1OC)[C@@H](C[C@@](C)(O)C1CCCCC1)N(C(=O)c1ccccc1N)CC2 963135916 CEMOQNOWGCQQSL-YIXXDRMTSA-N 452.595 4.747 0 1 JJAF C[C@H](Oc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1Cl)C(=O)O 963180625 MDAZEDDSEIYOAH-IQSNUIKMSA-N 478.250 4.552 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](CCSc2ccccn2)(c2ccc(F)cc2)N1 963218061 BQVBVJRQCLBZFW-BVAGGSTKSA-N 459.546 4.794 0 1 JJAF CCSC1=N[C@@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1[C@@]21c2nn(C)cc2CCN1C 963956599 YYAFLMWFTPZIAO-HOFKKMOUSA-N 455.631 4.638 0 1 JJAF COc1cc(-c2nc(-c3cc(C)nc(CF)c3)c3n2C[C@@H](CF)OCC3)ccc1OC(F)F 1772641097 UYSGURGLVFIRCO-QGZVFWFLSA-N 465.447 4.911 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SCCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 1857558598 MMMZIUPWCVSYGJ-TZRRMPRUSA-N 491.675 4.988 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CN(c2ccccc2)Cc2nnn(Cc3cccc(F)c3)c21 1857648654 FOWOFPWUGNDPAC-NDEPHWFRSA-N 488.538 4.668 0 1 JJAF CCCCCNC(=O)c1cc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cn1CC 1857765821 CIHXOSHHAGTHPX-QHCPKHFHSA-N 458.643 4.575 0 1 JJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356470889 HEGUIDVTXOPQAK-POYTYQBTSA-N 477.693 4.739 0 1 JJAF COc1cc(CC[C@@H](C[C@@H](CC2CCCCC2)OC(C)=O)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O 2356851538 XKWNHYGYCCKQTA-BJKOFHAPSA-N 499.628 4.506 0 1 JJAF Cc1ccccc1N1CCN(CCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1 8399017 XCOQIERGCJRJSS-UHFFFAOYSA-N 479.624 4.768 0 3 JJAF aggregator COc1ccc(-c2noc(C)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1OCc1ccccc1 776415 NGNDKBUDRUOKGE-QHCPKHFHSA-N 472.541 4.571 0 1 JJAF CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1cc(OC)c(OC)c(OC)c1 1856551 FZBMIYHQEOXBKJ-UHFFFAOYSA-N 451.401 4.595 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4054961 PWVJGUFGUYFHBN-IRLDBZIGSA-N 464.368 4.826 0 1 JJAF CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(F)ccc21 13586248 DGVYELQBTIBCMU-UHFFFAOYSA-N 454.542 4.774 0 1 JJAF O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 27883560 CXDHPAAFIFQHOT-CQSZACIVSA-N 468.768 4.767 0 1 JJAF COc1cc2c(cc1C(=O)N1CCC(O)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 28822284 YNGBKULAMYEPRH-UHFFFAOYSA-N 481.552 4.626 0 1 JJAF CC(C)(C)OC(=O)N[C@@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 29129031 ONRLTJITOQYFJI-OHEPNIRZSA-N 483.055 4.521 0 1 JJAF CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1C2 66251175 DPYIEPVHRLMFQA-UHFFFAOYSA-N 477.561 4.608 0 1 JJAF CCCCCC(=O)N1C[C@@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(OC)cc1 72135021 RZFAOHSDIZQZJQ-DSNGMDLFSA-N 466.557 4.549 0 1 JJAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(N2CCCCC2)cc1 95581098 ZDFCOHLXQAHANY-UHFFFAOYSA-N 478.643 4.602 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1 100056985 IKDPHCOJIWPJEY-MCFFVMPBSA-N 488.034 4.521 0 1 JJAF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3F)n2)C1 105179392 CLHBOEUSRCQCMF-HDICACEKSA-N 450.533 4.877 0 1 JJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1 167449700 BQGUIXOMELYYIP-MJBXVCDLSA-N 456.468 4.750 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC(C)(C)CN4CCCC4)cc3)oc2c1 168453209 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Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(Br)cnc3[nH]1)N2 587030897 JKPCXXIBZLWZSB-DKBJHAQFSA-N 450.387 4.847 0 1 JJAF COc1ccc(C(=O)c2ccccc2-c2nc3cc(I)cnc3[nH]2)cc1F 587144353 MGWCFXREDQNNKY-UHFFFAOYSA-N 473.245 4.608 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2c1 587162641 HCZRRJCMHUJUOY-UHFFFAOYSA-N 451.523 4.678 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(SC)cc4[nH]2)cn3C2CC2)CC1 587173029 QWWZHULNJAAENS-UHFFFAOYSA-N 477.609 4.883 0 1 JJAF COc1ccc(NC(C)(C)c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1 587201042 FDLOZBJYLSTUTC-UHFFFAOYSA-N 466.563 4.728 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587218861 LVTHTMFLPAVHDL-GOSISDBHSA-N 478.549 4.537 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]1c1ccc(F)cc1 587325087 WLAWBYUEGZKQCM-SIKLNZKXSA-N 454.251 4.500 0 1 JJAF COc1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1 587539102 HOUDMMFVBNYZIA-UGKGYDQZSA-N 457.276 4.875 0 1 JJAF C[C@@]1(c2cccc(NC(=O)c3cccnc3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577525 KWWUZCVTYAUATQ-HOFKKMOUSA-N 452.466 4.917 0 1 JJAF COC(=O)c1ccccc1[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594953 QELAEFGEJXTJGO-UFHPHHKVSA-N 468.461 4.790 0 1 JJAF COc1ccc(Br)cc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC(=O)O 587620761 GQWNNZRPXDXTEY-UHFFFAOYSA-N 479.128 4.872 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)cc2C(F)(F)F)N1 587709641 BYPJMMLWUBMDEZ-HUTHGQBESA-N 466.294 4.634 0 1 JJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(I)c1O 587736594 BDRYDTLKTAMEKM-ZKANADHPSA-N 492.126 4.531 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587758699 DIGBVQDEZSAKIO-LAECCNGNSA-N 457.384 4.710 0 1 JJAF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc2ncccc12 587762101 XECCZHOZWQQQDN-ZLOXQWCVSA-N 466.358 4.823 0 1 JJAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793863 NVWSKHWOJNTSFR-NYHFZMIOSA-N 450.348 4.658 0 1 JJAF CCCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587796448 SWICTQGQSUAYOL-PSLXWICFSA-N 478.358 4.553 0 1 JJAF CCOc1ccc([C@@H]2Oc3ccccc3[C@@]3(C2=O)c2c(ccc(OC)c2OC)C[C@H](C)N3C)cc1 962635356 RLALQMJWCJREFY-BCUWMRJDSA-N 473.569 4.925 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)c2ccc(F)cc2C[C@@H]2CCCN21 963103666 NWZTTWDNURXNST-SBUREZEXSA-N 450.337 4.919 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(C[C@H](C)Oc3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2 963148396 ZMCYKQUENDPBGM-OQRWROFFSA-N 462.521 4.538 0 1 JJAF CCOC(=O)c1csc(-c2csc(-c3csc([C@H]4Cc5ccccc5CN4)n3)n2)n1 1772628536 MQUYMYNNNVSUMY-CQSZACIVSA-N 454.602 4.954 0 1 JJAF COc1ccccc1N1CC[C@@]2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1 1772631900 ICBYLQHTUDFHNY-AREMUKBSSA-N 463.651 4.575 0 1 JJAF C[C@H](NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1ccc(C(=O)O)cc1 1857559239 ILZYURKVKQKPFH-NSHDSACASA-N 486.372 4.553 0 1 JJAF Cc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)ccc1F 1857613156 LEOZOVLOEOWBAL-UHFFFAOYSA-N 460.528 4.846 0 1 JJAF CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1 1857644470 QUIFNXAODBPCIP-UHFFFAOYSA-N 451.567 4.702 0 1 JJAF CCOc1ccc(OCC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc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c1ccccc1NC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206045101 PRJRUDYYEGVDHQ-YFUNBVQMSA-N 461.606 4.999 0 3 JJAF O=C(O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 13447349 KOCDAJZXUNJPSG-LJQANCHMSA-N 469.409 4.966 0 1 JJAF COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1Cl 13676636 SNEXCDCPPGPIOK-UHFFFAOYSA-N 457.954 4.984 0 1 JJAF C[C@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CC(=O)O)C(=O)O)C1=O 27846675 QWXZZQLWCRFTRM-LNHNDHHWSA-N 457.548 4.667 0 1 JJAF Cc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1 36285678 LXRNZXWLGYBNKS-QFIPXVFZSA-N 463.544 4.787 0 1 JJAF CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@H]2CCOC[C@@H]2C)C1 38270128 NMYCPGLFRHGTSV-PYTYSOFPSA-N 481.603 4.564 0 1 JJAF CCCCCC(=O)N(CCN(C)C)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 45321082 DSNXUHCPDWLYEJ-DEOSSOPVSA-N 466.601 4.946 0 1 JJAF CC(=O)Nc1ccc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1 45496925 CRVJWQKUGJBXHH-UHFFFAOYSA-N 456.424 4.872 0 1 JJAF O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1 49020947 MYPUIEKDQLXUBZ-UHFFFAOYSA-N 474.116 4.947 0 1 JJAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccc4ccccc4c3)C[C@]21C 71329356 LTVHITHSFQIDTL-ZZIVESEQSA-N 492.568 4.560 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@H]3C2)cc1 95877166 RFUZVCVZMIURGH-JCYYIGJDSA-N 489.591 4.958 0 1 JJAF CN1CCN(c2cccc(Cc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1 96169591 WRPJNAOCWBQIAL-UHFFFAOYSA-N 451.496 4.758 0 1 JJAF COc1c(Cl)ccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 101252564 LMKRDXQQPXNZSD-STNVRERYSA-N 488.072 4.889 0 1 JJAF COc1cccc([C@@H]2C3=C(O)CCCC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1 102773424 MMWSRNUWGYPKPB-JOCHJYFZSA-N 462.506 4.651 0 1 JJAF COc1c(O)c(Cc2cnc[cH-]2)c2[o+]c(-c3ccc(O)cc3)[cH-]c(=O)c2c1OCCC1(O)CCCC1 103533334 DYZSFWCBNJZGBU-UHFFFAOYSA-N 490.532 4.659 0 1 JJAF biogenic,in-vitro COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)C(C)(C)CO1 114824337 OAOAQAPAAXEKMZ-ZDUSSCGKSA-N 478.927 4.802 0 1 JJAF O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@@H]3CC[C@H](C2)N3)c1O)Nc1cccc(F)c1Cl 115477944 UFAGBBSFQQOPJD-ZSBIGDGJSA-N 488.368 4.539 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)CC2 144956660 CNPFOABTGYZOGC-JTHBVZDNSA-N 477.507 4.956 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3N3CCOCC3)cc2)o1 169696360 ASXIHKMIYBGFTI-IZZNHLLZSA-N 486.568 4.590 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)c2cncnc21 169707638 KDRNZDABEFNAQA-UHFFFAOYSA-N 467.451 4.838 0 1 JJAF O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CNCC4)ccc21 201335756 HUJREQGDGGDHRC-UHFFFAOYSA-N 453.424 4.968 0 1 JJAF COc1cc(OC)cc(N(Cc2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204147871 IRABEPFZBWUTFB-UHFFFAOYSA-N 452.518 4.781 0 1 JJAF C[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 218622220 RUXOADZYGRHFHG-ZDUSSCGKSA-N 498.440 4.910 0 1 JJAF Cc1cc(O)c2c(c1)Cc1ccc([C@@H]3c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O 299821283 CECFRXAAINWUNH-VWLOTQADSA-N 478.500 4.986 0 1 JJAF O=C(Nc1cccc2c1C[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1 473109837 SXTDPZPDZBHFKH-VSGBNLITSA-N 458.577 4.861 0 1 JJAF Oc1c(Br)ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12 586965604 MKUPOHPIBOMSEW-UHFFFAOYSA-N 456.369 4.841 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1C=O 586968391 RADQFTXTZRRDAV-UHFFFAOYSA-N 465.966 4.759 0 1 JJAF CC(=O)N[C@@H](Cc1nc2ccc(Br)c(C)c2[nH]1)c1ccc(Br)cc1 586984062 BUOXKXFMDPTQGK-INIZCTEOSA-N 451.162 4.816 0 1 JJAF COC(=O)[C@@H]1c2nc3ccc(O)c4c3c(c2[C@@H]2CC3(C[C@@H]12)OCC(C)(C)CO3)-c1ccccc1C4=O 586990995 JQEUBJOGCKJWCU-YVHKJVDXSA-N 485.536 4.685 0 1 JJAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cc6nc(O)[nH]c6cc5[nH]4)(C3)C1)C2 587087923 GVIMQXRZKFQLIE-IBZODGKRSA-N 485.375 4.547 0 1 JJAF Cc1c(Br)cnc2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc12 587141177 YUMRVKMYMHKYEZ-UHFFFAOYSA-N 479.306 4.775 0 1 JJAF Cc1nn(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1Br 587324515 ZVICDVXTRXODKQ-SIKLNZKXSA-N 459.315 4.925 0 1 JJAF Nc1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O 587329870 ATSDSGIZPUKFKR-NAKRPHOHSA-N 451.453 4.961 0 1 JJAF COC(=O)c1ccc(OCCCOc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587442967 SBQLQTKWXPAMJT-KCWPFWIISA-N 474.509 4.818 0 1 JJAF COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1C)CCCC5)[C@@H](C2)C3=O 587452106 JJINUVNVSWFDBZ-INXTYWPVSA-N 460.526 4.962 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OC 587537957 BZZZYVWOOLPJCF-GHTZIAJQSA-N 457.276 4.875 0 1 JJAF CCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587538384 AGSLOZVHVZKBJE-HYBUGGRVSA-N 480.314 4.768 0 1 JJAF CCOC(=O)[C@]1(c2ccc(OC)cc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541393 UGBLUXYDMMXYAV-GBXCKJPGSA-N 499.313 4.584 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3cccc(OC)c3)c(=O)c3ccccc23)cc1OCC 587671655 PEVYLKLUWHTPTB-UHFFFAOYSA-N 474.513 4.589 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587764496 QLCNORRGPBDWAO-ADLMAVQZSA-N 461.335 4.740 0 1 JJAF CCN(CC)C(=O)[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800119 ACSHXJBOWLIOIO-LFVRLGFBSA-N 458.375 4.716 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849227 RKUTXMYCUWVSHX-YUNKPMOVSA-N 454.361 4.642 0 1 JJAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(C=O)cc4)cc32)c1C 653678284 VZLOTNMOJJYCTA-JLPGSUDCSA-N 484.600 4.675 0 1 JJAF C[C@@]1(c2ccc(-n3cccn3)c(Br)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662694 IYCYEFFAGFXEJB-JWQCQUIFSA-N 491.389 4.545 0 1 JJAF COc1cccc([C@@]2(C[C@@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731501 SVGWNRMLBGVNBZ-CDKSPMLISA-N 475.507 4.866 0 1 JJAF Cc1ccc(F)cc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962926951 CISLSSLYZDRURQ-FIPFOOKPSA-N 481.612 4.602 0 1 JJAF Cc1ccnc2c1CCN[C@]2(C)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 963078704 YRVUNQQSLTUTOT-MTPLKERKSA-N 452.683 4.886 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3ccc4nsnc4c3)nc(Cl)nc21 963917436 VPPOBVZKGIZXKR-HXUWFJFHSA-N 477.981 4.923 0 1 JJAF CN1CCc2cn(C)nc2[C@]1(c1cc(Cl)ccc1Cl)c1ccccc1CN1CC=CC1 963954889 MXCUXVXZVTVNJZ-RUZDIDTESA-N 453.417 4.879 0 1 JJAF CCC(=O)Nc1cc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc2cc1OC 1772608223 XILHUDGNEDEXFJ-UHFFFAOYSA-N 477.546 4.531 0 1 JJAF CCNCCN(CC)C(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1772625613 ZMTGJXPDGWFMIE-BVUBACSVSA-N 454.611 4.739 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1 1772641174 ACKJXZGTUCARLB-KNQAVFIVSA-N 474.556 4.653 0 1 JJAF CC(C)c1ccc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc1 1772656766 WAIFVCUECYUMON-CJLVFECKSA-N 476.596 4.738 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OC(F)(F)F 1857535781 MYLGKAQTUWYJTK-QHCPKHFHSA-N 472.507 4.685 0 1 JJAF CNC(=O)CC[C@H](CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1 1857586967 VZZSMDAIIRSGOW-HXUWFJFHSA-N 453.631 4.847 0 1 JJAF CC(C)(C)C1CCC(C(=O)NCCc2ccc(CNc3ccc4[nH]c(=N)[nH]c(=N)c4c3)cc2)CC1 1857639044 HSJHWOGUTPCYJQ-UHFFFAOYSA-N 474.653 4.578 0 1 JJAF O=C(Nc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CC1 1857747925 YEUFFJBHCLNGAD-RUZDIDTESA-N 452.558 4.749 0 1 JJAF Cc1c(-c2cc(-c3nc[nH]n3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc[nH]c1=N 1911580723 FQHVIORVLAQSKW-UHFFFAOYSA-N 468.471 4.728 0 1 JJAF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)c3ccc4c(c3C[C@H](O)[C@]12C)[C@H](O)C[C@H](O)C4(C)C 2356518871 GBMABKVJYSZMRX-FGNKLIICSA-N 456.667 4.707 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95570550 ZYUAJIZJWFLNII-PBDKAQRYSA-N 499.696 4.812 0 3 JJAF O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1 644193 IVCSUPIROJZVMS-UHFFFAOYSA-N 463.877 4.961 0 1 JJAF CCN(CC)CCN1C(=O)[C@](O)(c2ccc3ccccc3c2)c2ccc(Br)cc21 13471142 FKPKICLXNOBYBR-DEOSSOPVSA-N 453.380 4.527 0 1 JJAF COC(=O)c1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1 13538362 VHLDQQMWFWBWNM-UHFFFAOYSA-N 483.528 4.563 0 1 JJAF O=C(COc1ccc(F)c(F)c1)N[C@H]1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 13983807 VZMILDAGQMGANU-SFHVURJKSA-N 479.449 4.544 0 1 JJAF OC[C@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 28363536 CEFNIUUIIQIRMU-JAMKYWPSSA-N 479.598 4.900 0 1 JJAF COc1cc(OC)cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)c1 40862188 GIXFYQXHAQNYQI-UHFFFAOYSA-N 498.583 4.606 0 1 JJAF CC(=O)Nn1ccnc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F 45366057 QEENDZGDEQEHBS-UHFFFAOYSA-N 458.856 4.542 0 1 JJAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)n1 72170974 WPHZOIZYQLGZMR-JOCHJYFZSA-N 478.545 4.863 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1 95665750 PWIJFPSUOJRBBT-RUZDIDTESA-N 491.607 4.525 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2c(F)cccc2Cl)cc1 103275063 SSHKLKCXHFAMFJ-KRWDZBQOSA-N 479.002 4.644 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(Nc4nc5cc(C(F)(F)F)ccc5[nH]4)c3)ncnc12 114345229 GCHPTPVYEQUDIU-UHFFFAOYSA-N 477.450 4.980 0 1 JJAF Cc1ccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cn1 117513285 SOZWWJUFMMQLNO-OAHLLOKOSA-N 469.467 4.614 0 1 JJAF C/C=C(\C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937111 GQSRIBUSVVSLSQ-WUUQFFKFSA-N 462.715 4.937 0 1 JJAF endogenous,in-man O=C(O)C1=Cc2ccccc2O[C@@]1(OCc1cc(-c2ccc(F)cc2F)no1)C(F)(F)F 169309662 WEEAMRRHFGNNAU-HXUWFJFHSA-N 453.319 4.956 0 1 JJAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccccc4)n3)ccc1-2 209698179 WZOREVSJEOZNQE-DEOSSOPVSA-N 481.552 4.665 0 1 JJAF COc1ccc2c(c1OC)Oc1cc(ccc1O)CCC(=O)O[C@@H]1C[C@@H]2N2CCCC[C@@H]2C1 238767951 RSPGDCRPSFQPHV-HBFSDRIKSA-N 453.535 4.749 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299873789 AIEHRMYAGLRJLZ-OJZINFFNSA-N 466.666 4.758 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C)c(Cl)ccc4[nH]3)cc2)cc1 586943696 FGGHHLFDLAVHKY-UHFFFAOYSA-N 453.951 4.873 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587171684 UNHBVVDYZUKYHV-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc5ncccc5c4[nH]2)cn3C2CC2)C1 587172292 FDICLLRMQMAZIM-INIZCTEOSA-N 482.563 4.885 0 1 JJAF COC(=O)c1cc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c(F)c1Nc1ccccc1 587194170 NOSMDGJDVUDVJS-KRWDZBQOSA-N 485.560 4.750 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346428 BSWUVMHIGDPRQZ-SQHAQQRYSA-N 462.473 4.535 0 1 JJAF COP(=O)(C[C@@]1(COc2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1)OC 587382909 UICOGTOKRVYVNC-FQEVSTJZSA-N 473.384 4.865 0 1 JJAF CC(C)(C)OC(=O)NC[C@@]1(CCCCC2OCCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587509443 CVWGMOCEKNWAGI-AREMUKBSSA-N 459.583 4.727 0 1 JJAF CN(C)/C=C\c1nc(O)c(Br)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542166 XLPMFDDYENRKHB-DOQHJQLLSA-N 497.345 4.665 0 1 JJAF C[C@H](N1C(=O)c2ccccc2C1=O)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583554 SWBNTQNXOFFVHN-FKKWDDPCSA-N 491.499 4.934 0 1 JJAF O=C1N[C@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)Nc2scc(-c3ccccc3)c21 587616531 DIPYNRXROCLDIM-QDSKXPNFSA-N 470.506 4.633 0 1 JJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)Nc3ccc(Br)cc3)c2c1 587649202 LJGAWSYWILSMHN-UHFFFAOYSA-N 461.259 4.605 0 1 JJAF O=C(COc1ccc(OC(F)(F)F)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658548 ONHWVZHFTVGJQZ-UHFFFAOYSA-N 458.367 4.820 0 1 JJAF CCOc1ccc(-c2nn(-c3ccc4c(=O)[nH]ccc4c3)c(=O)c3ccccc23)cc1OCC 587670048 SVRUTXBOOMBTRA-UHFFFAOYSA-N 453.498 4.692 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1nc(Cl)c(F)cc12 587725783 GAYXOEWZIOSQES-JLTPVHFHSA-N 496.739 4.504 0 1 JJAF CSc1nnc(COc2ccccc2C2=NO[C@H](c3ccc(Cl)cc3Cl)C2)n1NC(C)=O 653696904 ZCNCLOCNAVHGGO-IBGZPJMESA-N 492.388 4.842 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(c1ccnc(C)n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681027 WSILMPZDKZHLGI-DEOSSOPVSA-N 471.479 4.783 0 1 JJAF Nc1cc([C@]2(c3ccccc3C(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc1Cl 962732332 ZPYQKAZWDJJZJV-REWPJTCUSA-N 474.866 4.558 0 1 JJAF Cc1cc(F)ccc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962925373 MFARHSSFNRJXAH-LXFBAYGMSA-N 481.612 4.602 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CCN(c3ccccc3)C2=O)N1C(=O)c1ccc(Cl)cc1 963016357 KOOVOQSFAPLUQI-LXFBAYGMSA-N 499.954 4.605 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCCc3ncc(C(F)(F)F)cc32)N1 963170982 JSOYZNAOXOUHSL-FUHWJXTLSA-N 464.793 4.951 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCC=C2I)N1 963182836 NTNCFOPBFNBLFK-BONVTDFDSA-N 471.644 4.656 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cc(C(F)(F)F)ccn1 1772603291 DPLBDEKAECWDAE-UHFFFAOYSA-N 474.527 4.624 0 1 JJAF C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21 1772609564 TZIWJRRYZAJZHK-INIZCTEOSA-N 469.511 4.933 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N[C@@H](N)N([C@H](C)c2ccccc2)C1=O 1772615658 QQSLGIHTNHTVGI-WOVLYSODSA-N 473.661 4.791 0 1 JJAF O=C(NCCO)c1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cc1 1857619416 DCCULLYXKGKPKM-UHFFFAOYSA-N 450.498 4.578 0 1 JJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3ccc4c(c3)OCO4)C=C2C)cc1 2356541007 MYYQVEGNDBPPRH-JBRSBNLGSA-N 492.616 4.715 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2O)C1 2356550069 KPMDMYKYIMPPKD-CAQMCKQDSA-N 460.699 4.839 0 1 JJAF Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 61923899 YLIOEQDFZDYCQQ-ZNZIZOMTSA-N 462.569 4.849 0 3 JJAF O=S(=O)(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1 3815919 FBLAYKAWVSYTGT-UHFFFAOYSA-N 472.614 4.670 0 1 JJAF O=C(O)c1ccccc1Cn1nnc(-c2ccc(CSc3ccc4ccccc4n3)cc2)n1 13452769 BKXMGNFRFQUWKU-UHFFFAOYSA-N 453.527 4.927 0 1 JJAF O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCc3cccc4ccccc34)c2s1 13524295 OQWCBXXCRWMVOB-UHFFFAOYSA-N 482.671 4.963 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 40937464 MRAMSUSGNRFHDZ-HXUWFJFHSA-N 453.533 4.657 0 1 JJAF in-vitro COc1cc(C2=NO[C@H](COCc3nnc(-c4ccc(Cl)cc4Cl)o3)C2)cc(OC)c1OC 45287566 RJGZHOLJYNPDIU-AWEZNQCLSA-N 494.331 4.779 0 1 JJAF C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CC(=O)O[C@H]1O)COS(=O)(=O)O 59204432 UTGHYWBAVNHHJG-XXWPQLHMSA-N 484.655 4.973 0 1 JJAF COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(F)cc3)CC2)n1 73295384 AAKHDLOTPNINTG-UHFFFAOYSA-N 450.562 4.765 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccccc1OC 82213339 UIOURWGBBOPKDR-ROTVVTKPSA-N 478.633 4.761 0 1 JJAF COC(=O)c1ccc2[nH]cc(C3(c4c[nH]c5ccc(C(=O)OC)cc45)C(=O)Nc4ccccc43)c2c1 84617470 DVLOUXVTIFPEAN-UHFFFAOYSA-N 479.492 4.509 0 1 JJAF COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc(OC)c1OC 84654064 XNXPHKVTUGIUIP-UHFFFAOYSA-N 499.976 4.745 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@H]34)cc2)cc1 95873330 HUHKKUKPYJACGP-NLDZOOGBSA-N 490.669 4.584 0 1 JJAF COc1cc(Cl)cc(OC)c1-c1csc2c(N(CC3CC3)C[C@H]3CCOC3)c(OC)nn12 96172556 WBDHYYSVBIFTIS-OAHLLOKOSA-N 478.014 4.995 0 1 JJAF NC1CCC(Nc2nc(NCc3ccc(Br)cc3)c3ncn(C4CCCC4)c3n2)CC1 96924181 ASTVJGYXPMDUSA-UHFFFAOYSA-N 484.446 4.998 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 103276550 HINDIXMXYCPMFZ-GOSISDBHSA-N 479.002 4.644 0 1 JJAF COc1cc(C)ccc1OC(=O)[C@H]1CCCN1C(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 103276650 SIBWBLBVXFIQIE-HYBUGGRVSA-N 471.553 4.935 0 1 JJAF CN(C)CCNC(=O)c1ccc2[nH]c3c(C(N)=O)cc(-c4ccc(Cl)c(Cl)c4)cc3c2c1 113210055 OLWHCYUZEKZFMM-UHFFFAOYSA-N 469.372 4.685 0 1 JJAF Nc1nccc(-c2cn(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc23)n1 299850574 BKWWJAFXWNNAFN-UHFFFAOYSA-N 486.397 4.955 0 1 JJAF NC(=O)c1cccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586965746 PONDZEOZICFPNP-UHFFFAOYSA-N 464.938 4.507 0 1 JJAF COC(=O)c1cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c(F)c1Nc1ccccc1 587127585 XXVXKTUWCKCAHK-UHFFFAOYSA-N 494.426 4.588 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(Cc5cc(F)cc6c5OCOC6)[nH]c4c3)o2)cc1 587171921 VMUUPKKFHSOGKR-UHFFFAOYSA-N 458.449 4.885 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cccc(Br)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238556 DHNCHAXMLBOHIP-PKQAIAMASA-N 450.377 4.880 0 1 JJAF Nc1ncnc2[nH]c(Cc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)nc12 587245485 YMEQFXCTBCBORM-UHFFFAOYSA-N 462.513 4.887 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](CN2C(=O)CCC2=O)(c2ccccc2Cl)[C@H]1c1ccc(F)cc1 587326892 DLDHGHWKPBPJPF-AHWVRZQESA-N 479.891 4.588 0 1 JJAF COC(=O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587376190 QNBNWQSSCJUSEZ-HSZRJFAPSA-N 459.329 4.918 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F 587559642 YJCGWJOQTOPQRX-WMZHIEFXSA-N 475.469 4.525 0 1 JJAF COC(=O)c1cc(-c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)cnc1N 587746624 MZLZSYJIHCMCET-QKVFXAPYSA-N 470.342 4.643 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCN(c4ccccc4)CC3)s2)N1 587853219 LNYUIBBMZCDSFH-QRQCRPRQSA-N 487.442 4.995 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(C)c(C(F)(F)F)c1Cl 587860881 HYMKAIZJYFNIIC-UHFFFAOYSA-N 452.742 4.672 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(Br)cc2C)NCCc2c(C(=O)O)cccc21 963131849 OUBSCLVEQHSLRX-QHCPKHFHSA-N 460.368 4.578 0 1 JJAF CN1CCN(Cc2ccc([C@@]3(c4ccc(C(F)(F)F)cc4)NCCc4ccc(O)cc43)cc2)CC1 963341142 LPVJPIHQJWESQP-MHZLTWQESA-N 481.562 4.596 0 1 JJAF Cc1cc2c(cc1O)[C@@](c1cc(F)cc(Cl)c1)(c1cccc(CN3CC=CC3)c1)N[C@H](C(=O)O)C2 963489918 ISYAASNDNFYOTD-LSYYVWMOSA-N 492.978 4.756 0 1 JJAF CC1(C)C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[S@]1(O)NCC1CC1 1772624796 RROUPVVPXFNVCS-QHCPKHFHSA-N 494.036 4.893 0 1 JJAF CC1=C2C3=C(CC[C@]2(C)[C@H]([C@H](C)O)C1)[C@]1(C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)C(C)(C)[C@H]1CC3 2356381152 BITGCGQAARSJKH-LLCCLJEUSA-N 474.682 4.936 0 1 JJAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)C=CC=CC(C)=C1 2356761239 QWTFNMWXRBGSIN-OBBCHVIHSA-N 467.650 4.624 0 1 JJAF CNc1ccccc1COc1ccc(CC[C@H](CC=C[C@H](O)c2ccc(O)cc2)S(=O)(=O)O)cc1 2356872986 ZCMJRHFYPHXCTJ-BDYUSTAISA-N 497.613 4.882 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 769119 JGBFXRBWZQXUBS-OYRHQHFDSA-N 464.949 4.680 0 1 JJAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 789138 RIAYLDFRUWLKRB-JYFHCDHNSA-N 491.632 4.753 0 1 JJAF COc1cccc(CN2CC(=O)N3C[C@@H](c4ccc(C)cc4)c4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2160973 DFRKSQHKTYAZIR-QABMSTFYSA-N 479.580 4.717 0 1 JJAF biogenic CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCc2ccccc2N)cc1 4080722 NTAGOPBVRUWMKI-VWNXMTODSA-N 466.944 4.536 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)/C=C\c5ccccc5)[C@@H]4CC1)[C@H]32 13430683 NUCTZCUWTKEPJD-OFMVXVDASA-N 486.612 4.573 0 1 JJAF CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 26950918 NIEKLTBCTFTKSQ-VABKMULXSA-N 496.652 4.736 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1C=C[C@H]2CCC1 27201320 QAMZVCDYTWQOKZ-OYFJPDAMSA-N 495.583 4.541 0 1 JJAF Cc1c(Cl)c2c(c(O)c1C=O)C[C@@H](C[C@@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 27405652 DUOHSAGAPUNSAI-LPUKRNKLSA-N 479.013 4.983 0 1 JJAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc12 28375926 YBRITUILEXAIBS-UHFFFAOYSA-N 455.027 4.820 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NCCC(C)C)s1 28827393 DIAWNMMXXFCLKG-KXBFYZLASA-N 466.598 4.584 0 1 JJAF CC(=O)Nc1ccc(N2C(=O)N=C(NC3CCCCC3)C23CCN(Cc2ccccc2)CC3)cc1 40422180 FPDCVNHEKYJTLH-UHFFFAOYSA-N 473.621 4.941 0 1 JJAF CCN(CC)CCn1c(C)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21 43062582 JLODVLWOMWMUBA-UHFFFAOYSA-N 454.567 4.557 0 1 JJAF COC(=O)c1cccc([C@@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)c1 45335268 DKNYUQXICNUKAL-SJBKTWHCSA-N 490.478 4.922 0 1 JJAF CC(C)c1csc(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1 49807714 BPQYAGOLJHAJOW-FQEVSTJZSA-N 462.637 4.742 0 1 JJAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCC3CCCCC3)c2cc1OC 82119571 YOBHCYRZTJCBCQ-HXUWFJFHSA-N 470.614 4.950 0 1 JJAF C[C@@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2CC[C@H]1CCCN1C)c1ccccc1 82187871 IJYOTELYGJDHPL-SIKLNZKXSA-N 456.594 4.899 0 1 JJAF CCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OCC 84654941 NFXSROVKBWLIDZ-UHFFFAOYSA-N 493.585 4.872 0 1 JJAF CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 95921020 MUYVUHCWOCMQPD-CJXUKZFBSA-N 450.362 4.912 0 1 JJAF in-vitro CN(Cc1nnnn1C)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 96248112 SKQAXGRTJKBKTG-GOSISDBHSA-N 473.421 4.638 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F 101505829 JTCQWBUUHDIJSE-GASCZTMLSA-N 452.348 4.743 0 1 JJAF Cc1ccc(-c2nc(CCCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1 101584917 NUTSAHFLDPOCMD-GBWRQWNLSA-N 465.546 4.976 0 1 JJAF COc1cccc(-c2cc(C(=O)Nc3cc(=O)c4cc(OC(C)=O)ccc4o3)ccc2OC)c1 101926879 BPCZGPFSHMRRGV-UHFFFAOYSA-N 459.454 4.655 0 1 JJAF COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC 103249559 FIEFELYFISMRLD-UHFFFAOYSA-N 452.927 4.532 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(OCc2cc(=O)oc3cc(C)cc(C)c23)cc1)NC(=O)c1ccccc1 103285931 RKBYGSBITSBWSE-VWLOTQADSA-N 499.563 4.893 0 1 JJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCN1CCN(C)CC1 104267786 RXBICYQKAFJEML-RRPNLBNLSA-N 464.654 4.607 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOc1ccc(C(=O)NO)cc1 114297545 FEMVLKIKLMXANI-UHFFFAOYSA-N 498.898 4.751 0 1 JJAF C[C@@](Cc1ccccc1)(c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12)S(C)(=O)=O 115651386 ILEQZAIZTBXKOM-JOCHJYFZSA-N 459.493 4.918 0 1 JJAF Cn1nc(-c2ccccc2)c2c(C(F)(F)F)cc(OCC(=O)N[C@H]3CCc4ccccc43)nc21 117510018 NXYUYYGDODQELZ-IBGZPJMESA-N 466.463 4.837 0 1 JJAF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O 139611938 DKFJPTBTSHHMCQ-MWRKSYAASA-N 456.516 4.922 0 1 JJAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)cccc21 143566350 NSISNIDGARYMIS-MRXNPFEDSA-N 464.444 4.669 0 1 JJAF C[C@@H]1CN(CCO)Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc21 144514001 NATOVXPHBATGAZ-GGPKGHCWSA-N 471.609 4.781 0 1 JJAF Cn1cc(-c2cc(S(=O)(=O)C3CC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146372913 VLPSMCQEXOQJNL-UHFFFAOYSA-N 456.470 4.540 0 1 JJAF COc1ncc(-c2ccc3ncc4c(c3n2)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C4)cn1 149803496 NYJYLYSIBJUZCM-UHFFFAOYSA-N 466.423 4.818 0 1 JJAF CC1(C)CN(c2ccc(-c3oc(-c4ccc(C(F)(F)F)c5[nH]ccc45)nc3C(N)=O)cc2)CCN1 205430621 IZDBEJJRNUSRIU-UHFFFAOYSA-N 483.494 4.796 0 1 JJAF CN1[C@H]2C[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]([C@H](O)c3ccccc3)[C@@H]1C[C@@H]2OC(=O)c1ccccc1 238785737 PIIYQZUBXQHXDG-MODVNRSSSA-N 497.591 4.663 0 1 JJAF O=C(Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCCC4)C=C[C@H]23)cc1)NC1CCCCC1 299833689 ICYNJWIBQVTAKQ-UIOOFZCWSA-N 490.652 4.934 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@@H]2c2c(F)cccc2Cl)cc1 299866583 PBMXZEUWTFELHJ-FDDCHVKYSA-N 455.942 4.655 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)cc1 586944834 XTGUALDBKXGCFQ-UHFFFAOYSA-N 453.923 4.744 0 1 JJAF COC(=O)c1cc2[nH]c(-c3ccc(NS(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)cc3)nc2cn1 586951512 WZOBTBOSWKCAOB-UHFFFAOYSA-N 478.574 4.754 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(Br)cc1 586985274 MODMEIACLYDFPX-GFCCVEGCSA-N 477.231 4.794 0 1 JJAF Brc1cc2c(cc1/C=C/c1nc3cccc(I)c3[nH]1)OCO2 586999225 WKZSDZIZXGVGCD-SNAWJCMRSA-N 469.076 4.829 0 1 JJAF Cc1ccc(S(=O)(=O)N2C[C@@H]3c4c(nc5c(C)ccc6c5c4-c4ccccc4C6=O)[C@H]3C2)cc1 587101569 HFGQMHCBIFZOPO-VXKWHMMOSA-N 466.562 4.948 0 1 JJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cc1 587243956 CYVDXIFWEDMYOZ-UHFFFAOYSA-N 491.143 4.622 0 1 JJAF CN(Cc1cccc(Cl)c1)C(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547712 NDKHUDASJHCKQT-WIOPSUGQSA-N 451.906 4.815 0 1 JJAF CS(=O)(=O)c1ccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)cc1 587605324 CEJZBOWMEWZAJT-OZXSUGGESA-N 473.506 4.561 0 1 JJAF CC(C)=CC[C@@H]1C(=O)c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587605439 ZRSUNBXXQUJZBL-LEBAXDHQSA-N 454.478 4.987 0 1 JJAF COc1cc(Br)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587681839 YBEXYTAHLKECIN-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587765776 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MSIRYJIWVWOPKU-SANMLTNESA-N 476.592 4.512 0 1 JJAF COc1ccc(Oc2nc(N[C@@H]3CCc4ccccc43)nc(N(CCO)Cc3ccccc3)n2)cc1 82066465 QCYSPGKLZLCQCO-RUZDIDTESA-N 483.572 4.771 0 1 JJAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)NC3=NC(CN(C)C)=CC3)c3ncccc23)c1F 96173434 LENAGXHAJAFNFH-UHFFFAOYSA-N 482.943 4.689 0 1 JJAF CCOc1ccc(N2C(=O)C3=NCCNC(c4ccc(Cl)cc4)=C3[C@@H]2c2cccnc2)cc1 101652624 AEWHEZCJUGVIIR-VWLOTQADSA-N 458.949 4.677 0 1 JJAF Cc1onc(-c2ccc(Cl)cc2Cl)c1C(=O)/N=c1/nc2nc(Cl)cc(C)n2s1 103184312 NZGDLEHGHBRHPE-XLNRJJMWSA-N 454.726 4.764 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccc(Cl)cc2)cc1F 103200749 MYJHGSMTQPNCRJ-HXUWFJFHSA-N 460.962 4.860 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(C)cc(C(F)(F)F)c3)cc2[nH]1 136584512 WXTPLKAEJCWOCO-DEOSSOPVSA-N 496.445 4.922 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc(O)c1 148698050 HCMJCMYVOXIEMD-GOSISDBHSA-N 461.002 4.617 0 1 JJAF O=C(NC1CCC1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 167826925 RLBKLYJUUCAQBG-IBGZPJMESA-N 484.434 4.780 0 1 JJAF CC(C)c1cc(-n2nncc2-c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(O)cc1O 169311403 GBUFUJGPAXHPDH-UHFFFAOYSA-N 483.616 4.787 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(Br)c2)[C@@]12C(=O)Nc1ccccc12 169324629 DLCGXEAUBCDGKR-WRALFONMSA-N 493.357 4.764 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCN3CCCC3)no2)cc1C#N 198841336 KPMSXAXAVZVMGN-DEOSSOPVSA-N 457.578 4.735 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@H](Cn5c(C)nc6cnccc65)C4)cc23)ccn1 200856991 DDDHTSBWXQKFBL-SIKLNZKXSA-N 479.588 4.975 0 1 JJAF O=C(N[C@@H]1CCCNC1)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F 205332376 GUMJWHJDIQZKDL-JOCHJYFZSA-N 497.549 4.900 0 1 JJAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nnc(C2CCC2)o1 206196109 IXAYVXXLVQPBFE-UHFFFAOYSA-N 459.424 4.938 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1-c1ccncc1 220244569 KCVIJHGSYVNGEC-UHFFFAOYSA-N 450.545 4.536 0 1 JJAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C=C[C@@]2(CO)[C@@H](O)[C@H]1O 238758805 SNYFCBKVRFHMBC-HCZYAYOXSA-N 472.710 4.859 0 1 JJAF CC(C)=C[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 255242353 NALAELRWTLBCQF-PHKAQHKLSA-N 486.693 4.587 0 1 JJAF COC(=O)c1ccc(CN2C(=O)/C(=C/C(=O)Nc3ccc4ncccc4c3)c3ccccc32)cc1 299860923 JYZDTOQUQFTEQJ-XQNSMLJCSA-N 463.493 4.590 0 1 JJAF O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1ccc(C(F)(F)F)cn1)C2 473170606 BDCUQVJRZGYIDS-WBAXXEDZSA-N 457.431 4.554 0 1 JJAF COCCN1C(=O)CC[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@H]1c1ccccc1Cl 587061948 PWQLEOLRUPEEED-XHDPSFHLSA-N 488.297 4.724 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(OCCN(C)C)cc4[nH]3)cc2)cc1F 587148004 XPYISUVGKPCBJI-UHFFFAOYSA-N 460.553 4.650 0 1 JJAF CC[C@@H](c1nc2ccc(Br)c(C)c2[nH]1)n1cc(I)c(C)n1 587184560 CEMAPIRBMJKQBD-ZDUSSCGKSA-N 459.129 4.743 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cc(F)c(Cl)nc1Cl)CC2=O 587469222 YJMKZNQGSKLYED-NRFANRHFSA-N 456.297 5.000 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(N2C(=O)c3ccccc3C2=O)c1 587583285 RFFWCLJPMZDDCO-JYFHCDHNSA-N 463.445 4.896 0 1 JJAF O=C(O)Cc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1CO2 587614012 ZYYXJVOAVYLMRM-GGXMVOPNSA-N 480.472 4.817 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C/Cl)N1 587691461 FYPQORQKUZSMGX-OQFVSHQCSA-N 464.766 4.943 0 1 JJAF COc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806216 IYLFCKQUJCFBFV-WLVPTWKASA-N 462.359 4.876 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](C)(c1cccc3cnccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636230 YQZPAUBRAKBVDX-HOFKKMOUSA-N 460.530 4.947 0 1 JJAF Cc1ccncc1[C@]1(c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962647860 YRGNSZBXUUJXDE-IFMALSPDSA-N 462.855 4.833 0 1 JJAF O=C1[C@H](Cc2ccccc2)[C@@]2(C=CN1CCc1cnc[nH]1)c1ccsc1CCN2Cc1cccnc1 962995200 MNPQXTKPQRWNHA-LITSAYRRSA-N 495.652 4.577 0 1 JJAF COc1ccc(C=O)cc1COc1cccc([C@H]2NCCc3cc4cccc(OC)c4nc32)c1 963054367 IIRGSEYFLAIFNO-HHHXNRCGSA-N 454.526 4.879 0 1 JJAF COc1cccc2cc3c(nc12)[C@@H](c1csc(N(C(C)=O)c2ccc(F)cc2F)n1)NCC3 963058781 QRBCFLNWFRDLPW-HSZRJFAPSA-N 466.513 4.898 0 1 JJAF Cn1cc(C(=O)c2c(F)cccc2F)cc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963200082 XQFBGKSHFZLHJW-YLJYHZDGSA-N 498.835 4.895 0 1 JJAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@@]3(N[C@H](C)Cc4c(OC)ccc(OC)c43)C2=O)cc1OC 963605600 GNUNODVHUTYYPG-RXWQXRMOSA-N 489.568 4.510 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1coc(C(C)C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963731286 ODORUTKDKUKUBF-MUUNZHRXSA-N 487.556 4.828 0 1 JJAF CN1C[C@@H](C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)CC1=O 1772603187 FAQLSFGVTOXUAP-QHSLDKKCSA-N 452.514 4.942 0 1 JJAF CCN(CC)CCNC(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857638142 MKEADHZXHJTRHV-DUUOPTQWSA-N 468.638 4.985 0 1 JJAF CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CN(C(=O)c3ncccc3Cl)C2)c1 1911571460 CMVJHSPXKJKYAB-UHFFFAOYSA-N 483.355 4.582 0 1 JJAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(CS(=O)(=O)Cc4ccc(F)cc4)nc3[C@@H](C)[C@@H]21 2356308580 GHAAONODJSFMLQ-MKDDVEOTSA-N 477.623 4.651 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@@H](O)CC(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356590559 UBEGTFAXEAHJDQ-IWZNJAMVSA-N 463.640 4.630 0 1 JJAF CC[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1CC=C(C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)CC(=O)O1 2356698687 KJKRQOTYPMAJRP-FUBULMMOSA-N 482.702 4.687 0 1 JJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356836619 AAEWYYJWMMFWRM-POYTYQBTSA-N 478.701 4.571 0 1 JJAF COC(=O)[C@@](O)(c1ccccc1)[C@@H](Nc1ccc(OC)cc1)c1ccc(Br)cc1 206048444 QWGZNPMQTZELEU-JTHBVZDNSA-N 456.336 4.672 0 3 JJAF COc1ccc(OC)c(Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]2[C@@H]3C)c1 3840592 ADTJGVLRJYZWNG-NZGOCWIBSA-N 499.677 4.872 0 1 JJAF biogenic COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4055562 JFGLEJJWNSPGQD-ISKFKSNPSA-N 452.913 4.938 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)SCC(=O)O 12873348 IKRAHARPUOQISU-HLYGVKPXSA-N 496.716 4.654 0 1 JJAF biogenic CCCCc1nn(Cc2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832697 AJQSTGRQYVWHEA-UHFFFAOYSA-N 479.588 4.640 0 1 JJAF CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)N(C)C1 26378130 WCTRXQHBTJKYNM-LJQANCHMSA-N 458.386 4.546 0 1 JJAF CCCC[C@@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3OC)c2c1 26487467 YDNSVRRNOWIEJT-QGZVFWFLSA-N 489.580 4.619 0 1 JJAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3N)cc2)cc1 27523722 SMFFEALPUAUAMN-UHFFFAOYSA-P 476.584 4.811 0 1 JJAF Oc1ncnc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc12 28346707 FGSXIQMKIQSKBM-UHFFFAOYSA-N 458.113 4.984 0 1 JJAF COC(=O)c1ccc2c(c1)C[C@@H]1[C@](C)(CC[C@H]3[C@@]1(C)C[C@@H](O)[C@H]1C(C)(C)CC[C@@H](O)[C@@]13C)O2 31494938 NQNQLGPYASRQND-KNFPFGBTSA-N 456.623 4.767 0 1 JJAF in-vitro C[C@H](NC(=O)[C@@H](NCCN(C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 40565405 BWRWVPVXVMBRHF-LIRRHRJNSA-N 461.450 4.794 0 1 JJAF CN(C)c1ccc([C@H]2[C@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@H]23)cc1 66262231 CVTVTEXQTKRVEO-GZJGYMOFSA-N 457.599 4.722 0 1 JJAF CCCN(CCC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(Cl)cc1 73168718 HESBVQLVUMSCSN-UHFFFAOYSA-N 450.970 4.951 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C(I)=C/C(F)(F)F 73199277 RYXJNKOIIVLWKR-ANDHVUINSA-N 493.307 4.986 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccccc2)n1 82133306 WSOFMUUKHZTPLE-KDURUIRLSA-N 460.578 4.891 0 1 JJAF CCCc1nc2c(NCCCc3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82180059 VXFLQLAVUWKGPV-UHFFFAOYSA-N 463.504 4.709 0 1 JJAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCc3ccc(F)cc3)n2)cc1OC 82195454 SAYADOLVRPJBRU-SFHVURJKSA-N 475.611 4.816 0 1 JJAF CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1cncc(Cl)c1 95590441 UEWAZFNUKGAOEV-UHFFFAOYSA-N 466.346 4.731 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@H]34)cc2)cc1 95874885 JUKYTNXJPZJGSM-LSMIHOHGSA-N 490.669 4.584 0 1 JJAF CC(C)(C)c1ccc(Cn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)cc1 101034794 HROXIXHKSOPLKI-UHFFFAOYSA-N 487.581 4.614 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)[C@@H]1CC[C@@H](C2)N1 113222920 LUSVSXJLMUNVPR-JXFKEZNVSA-N 480.490 4.671 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1F)CC2 144126019 SQTOYSWWBQAYFA-UHFFFAOYSA-N 480.511 4.926 0 1 JJAF CC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(-c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1 169317572 OBSKBHYHDKISIS-LBPRGKRZSA-N 455.427 4.567 0 1 JJAF NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccnc3-4)cc2)CC(O)(C2CC2)C1 169703879 FBUCOOIGVSXPDV-UHFFFAOYSA-N 450.542 4.718 0 1 JJAF NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cnccc3-4)cc2)CC(O)(C2CC2)C1 169703886 VFLUPGZLSMWBLD-UHFFFAOYSA-N 450.542 4.718 0 1 JJAF CCN(C)c1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)nn2)c1 224831278 NSOVXBNKVVKMCX-UHFFFAOYSA-N 459.554 4.632 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(Br)cnc4[nH]3)c2)cc1 586931622 ZVNZXRDUVPGJBA-UHFFFAOYSA-N 457.353 4.521 0 1 JJAF C[C@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)s1 587022637 SUWWRMZXABOZMP-JTQLQIEISA-N 468.482 4.559 0 1 JJAF CC1=C(c2ccc3nc(-c4sc5cc(Br)ccc5c4N)[nH]c3c2)NNC(=O)C1 587032955 WIPLGSAEAMHOPG-UHFFFAOYSA-N 454.353 4.545 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)c(Br)cc4[nH]3)cc12 587039674 ZYTIQDOTNXYWOQ-MRVPVSSYSA-N 497.216 4.836 0 1 JJAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587174772 MAMPAZRRPIMALO-SFHVURJKSA-N 483.956 4.880 0 1 JJAF COc1cc(OC)c2[nH]c([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nc2c1 587217246 BSBDPXQLXZUPKQ-GOSISDBHSA-N 469.538 4.670 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329909 AWGZYXAIVNNXKM-GUDOEJOXSA-N 483.536 4.579 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335978 MZSWVQKKVWYPKD-ASYIBHEWSA-N 485.552 4.969 0 1 JJAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336179 LZOPTGLWIHARDQ-XNMGPUDCSA-N 463.505 4.663 0 1 JJAF COc1ccc(C(=O)[C@@]2(c3ccccc3Cl)CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587376657 DSTCAIURSDUQRJ-VWLOTQADSA-N 451.906 4.991 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccc(I)cc1)([C@H]1CCCO1)CC2=O 587469712 CAWHMTLWIIHUTD-IFMALSPDSA-N 478.326 4.989 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c(I)c1 587573580 ZXTHJPWIMQKOCD-FXAWDEMLSA-N 462.214 4.839 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 587668467 ASBGDHUBKWXNDK-UHFFFAOYSA-N 488.569 4.589 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(Cl)c(Br)cc12 587678898 KYAIHUXFPGXGLH-GJEGPGMTSA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](NC(=O)C(F)(F)F)c3ccsc32)N1 587709340 LDMQWZKUKQUXRJ-BGFKGFRFSA-N 463.294 4.551 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1ccccc12 587833792 OWROPJFHDMJTJE-LKEWYZSESA-N 468.322 4.774 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587839955 JIJFETYTMDZAQL-SZNDQCEHSA-N 463.372 4.559 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(Br)c3c2OCCO3)N1 587855421 VOHOUGOGQYRUJE-MADCSZMMSA-N 463.166 4.807 0 1 JJAF CCC[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1 653740501 YBIGXUHWEVECBJ-SFHVURJKSA-N 498.051 4.674 0 1 JJAF C=CC(=O)N1CCC(Nc2ncnc(NCC)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1 653827892 CPXKYYRHSBDZGR-UHFFFAOYSA-N 471.561 4.521 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@](c2ccc(Cl)nc2)(c2ccc(F)cc2F)N1)C(F)(F)F 962729855 KCNTWSYAFUKJRY-GHTZIAJQSA-N 452.810 4.951 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]2C[C@]3(N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)[C@]21C 963197981 UUTOHTCNJPEWES-PGOKLHDKSA-N 474.907 4.572 0 1 JJAF COc1ccc(F)cc1[C@]1(C[C@@H](C)CC(=O)O)c2cccc(Br)c2CCN1C 963281271 RBLXYAWZVCGEIU-FPTDNZKUSA-N 450.348 4.829 0 1 JJAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1 1772597579 URZMEUOWWYWJBV-UHFFFAOYSA-N 469.476 4.611 0 1 JJAF Oc1nc(N2CC[C@H]3CCCC[C@H]3C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772623862 BSLVBLKTKZAEOS-FGTMMUONSA-N 464.639 4.639 0 1 JJAF O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)nn(Cc2ccc(F)cc2)c1=O 1772657248 FRAQICDHFCEWOK-UHFFFAOYSA-N 457.549 4.796 0 1 JJAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](C)CC)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857568806 IOILMHODHQIOKP-IPURVNCMSA-N 490.637 4.698 0 1 JJAF COc1ccc2c(CN3CCC4(CC3)OCCCO4)cn(CCCOCc3ccccc3)c2c1 1857745185 UTEBWKQHPHBDGD-UHFFFAOYSA-N 464.606 4.986 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CC=CC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356420195 ROFAAPRTXVOLLR-FNPARJMFSA-N 475.651 4.652 0 1 JJAF COC(=O)C[C@@H]1[C@H](C)C(=O)c2cc3c(nc2C1(C)C)CC[C@@]1(C)C3=CC(=O)O[C@@H]1c1ccoc1 2356832408 IAXSBLMYZFTUQB-DMIJMAEDSA-N 463.530 4.598 0 1 JJAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1OC 775724 AUHJEBRCFKDDKY-DOMZBBRYSA-N 453.377 4.547 0 1 JJAF COc1cc(OC)c(NC(=O)[C@@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)cc1Cl 8605091 IZAXRYGKVANTIP-OAHLLOKOSA-N 480.952 4.581 0 1 JJAF CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1 13472371 VSCGUBNFPMURGN-UHFFFAOYSA-N 450.890 4.832 0 1 JJAF C[C@@H](C[C@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 15148648 SZYKZXUJGUQVIX-QCBRBAQYSA-N 476.055 4.904 0 1 JJAF biogenic O[C@@H](COc1cccc2ncccc12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22934416 NQSONKXPQBKAJV-RUZDIDTESA-N 489.566 4.660 0 1 JJAF O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@H](CCc2ccccc2)C1 25982899 GMWYRWYOPACUFK-RUZDIDTESA-N 472.614 4.622 0 1 JJAF COc1ccc(Cn2cc(/C=C3/[C@H](O)C4CCN3CC4)c3cc(Br)ccc32)cc1 28826460 JNQUKMRSIQVMFE-YBFHISRDSA-N 453.380 4.888 0 1 JJAF N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 34208828 AXLGUKYVIDOSAC-ZCYQVOJMSA-N 456.977 4.926 0 1 JJAF CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1 34662530 DZDUPTAFPKDCMD-UHFFFAOYSA-N 464.591 4.805 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 36190009 PCRWOHMPDVYVEE-PXFVTCTCSA-N 480.605 4.896 0 1 JJAF CCOC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 73222837 SFVWSGBMIVQXIR-DEOSSOPVSA-N 469.541 4.715 0 1 JJAF O=C(CN1c2ccccc2Sc2ccccc21)OCc1cn(CC(=O)c2ccc(F)cc2)nn1 84758328 VVNUOTVLZRCUCO-UHFFFAOYSA-N 474.517 4.646 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN[C@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)C[C@@H]23)n1C 101638835 VTGDLGOSPAKXEA-NPPFBWRTSA-N 477.556 4.989 0 1 JJAF N#Cc1cc(Oc2ccc(-n3cc([C@H](O)C(N)=O)c4ccccc43)cc2)ccc1C(F)(F)F 146637813 XMGOVZAEDNVEFO-QFIPXVFZSA-N 451.404 4.832 0 1 JJAF CN[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1 220649977 GHHVKXZDCNGTPN-FQEVSTJZSA-N 473.417 4.675 0 1 JJAF CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](O)O1 255219692 IKJQENAHDRKFKL-JJDPDEBESA-N 490.725 4.808 0 1 JJAF CN1CCN(CCN2CC[C@]3(N4CCCCC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 299814080 VALDCGCKOXHEMM-UTRLAFKGSA-N 486.748 4.894 0 1 JJAF Cc1cccc(C)c1S(=O)(=O)c1c(C(=O)NCc2ccncc2)[nH]c2ccc(Cl)cc12 299841066 XRNTVFFWFXSVEH-UHFFFAOYSA-N 453.951 4.596 0 1 JJAF O=C(Nc1ccc(OCCCN2CCOCC2)c(F)c1)c1cccc(-c2cccc(O)c2)c1 299859963 ZIUINPYDUTXJNX-UHFFFAOYSA-N 450.510 4.552 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587043970 WJSIVWWHHKHXIN-JTQLQIEISA-N 452.296 4.844 0 1 JJAF Cc1ccc(C)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc12 587172038 DDEFDXACYYRKGJ-QGZVFWFLSA-N 459.569 4.953 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc(-c6cnc(N)nc6)c5)[nH]c4c3)o2)cc1 587254996 UKUSQICATZUGEU-UHFFFAOYSA-N 461.485 4.995 0 1 JJAF Nc1cccc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587330925 CITLSWZLDNSOQY-RBJSKKJNSA-N 451.453 4.961 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348161 GJRCWFPUOZNILC-XNMGPUDCSA-N 480.488 4.756 0 1 JJAF CCCc1c(O)ccc2c1O[C@](Cc1ccc(S(C)(=O)=O)cc1)(c1ccc(C)nc1)CC2=O 587489753 VUGCSVZRURQWRS-SANMLTNESA-N 465.571 4.555 0 1 JJAF CCOC(=O)CCOCCCOCCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587566541 RXHYAUDQHLOPRH-UHFFFAOYSA-N 456.383 4.520 0 1 JJAF C[C@H](N1C(=O)c2ccccc2C1=O)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583553 SWBNTQNXOFFVHN-DHDSDNCCSA-N 491.499 4.934 0 1 JJAF CCCCCn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2ccccc2c1=O 587660973 JYGJAFQJKCDLFB-UHFFFAOYSA-N 482.515 4.791 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3cncc(Br)c3)c(=O)c3ccccc23)c(O)c1 587666128 UAOHBFVZPYGGBO-UHFFFAOYSA-N 465.351 4.762 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=Cc3cc(Br)ccc3C2=O)N1 587679245 DXRLXUBNQSHBJO-DGIBIBHMSA-N 451.133 4.990 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587700163 LVVHDGNPPFVCCD-XUSGNXJCSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(Cl)cc2)(C(=O)NC2CC2)N1 587701577 NZKKCTMWSVWWCI-IPQOISQHSA-N 479.777 4.523 0 1 JJAF COC(=O)[C@]1(c2c(Cl)ccc(F)c2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587720244 NBGBTGQBLCVKHM-ASCAZGACSA-N 465.121 4.985 0 1 JJAF COc1ccc(C(=O)CC[C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587810778 UNOZDPWSRCJDAB-QKFKETGDSA-N 478.358 4.854 0 1 JJAF O=C(N[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)C1)c1cc(-c2ccco2)on1 621477895 XFYSCSQHVAVIJK-GFCCVEGCSA-N 487.356 4.617 0 1 JJAF COC(=O)c1ccccc1NC(=O)Nc1cccc(CNc2ncnc3cc(OC)c(OC)cc23)c1 653786068 ITESHKNBNCXCHD-UHFFFAOYSA-N 487.516 4.690 0 1 JJAF C[C@]1(c2cnc(Nc3ccc(Cl)cn3)s2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962732084 WLICTMYSJHWBOG-LIRRHRJNSA-N 452.889 4.844 0 1 JJAF Oc1ccc2c(c1)[C@@](c1cccc(I)c1)(c1cnc3ccccc3c1)NCC2 963339934 CTGJLHXZCYUMBJ-XMMPIXPASA-N 478.333 4.983 0 1 JJAF CN1Cc2cc(-c3nc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)cs3)ccc2C1=O 1772606488 KFGMCSAWIWTXBV-UHFFFAOYSA-N 498.536 4.537 0 1 JJAF C[C@@H]1Oc2c(cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3c2C=CC(C)(C)O3)C(=O)[C@H]1C 1772640313 OIORWJGKXHLTBP-STQMWFEESA-N 462.531 4.636 0 1 JJAF COc1cc(/C=C/C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)ccc1O 1857561883 JMVGYCIGYCASNS-WUXMJOGZSA-N 474.557 4.763 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1 1857569696 LGQDXOUYAXFXSM-JOCHJYFZSA-N 472.564 4.901 0 1 JJAF Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=O)Nc1ccc(Br)cc1)C2 1857595117 SPAAHBREGWIQQZ-UHFFFAOYSA-N 477.309 4.630 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CC=CC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356420197 ROFAAPRTXVOLLR-WTTHBWPPSA-N 475.651 4.652 0 1 JJAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)CCC[C@@]3(C(=O)O)CC[C@]21C 2356518642 WTVAPMRYHVJLGC-NTCVCBTFSA-N 460.655 4.539 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)OC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 2356531075 PBIVFLDZTAUHSL-VSGBNLITSA-N 492.575 4.570 0 1 JJAF COc1ccccc1-c1nnc2n1N=C(c1ccc(OC(F)F)c(OCC3CC3)c1)CS2 43060652 SBQLLLKXVAWZAN-UHFFFAOYSA-N 458.490 4.702 0 3 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2F)O3)cc1 61922710 BGBNYPAXZACODN-FYQCMVGJSA-N 491.607 4.548 0 3 JJAF COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1 61943388 KCEINUXVJMDYCM-UHFFFAOYSA-N 479.540 4.627 0 3 JJAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@H]1c1ccc(Cl)c(Cl)c1 72136029 LHWWSJPRLFRVHJ-SFHVURJKSA-N 460.766 4.882 0 3 JJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cn(C)c2ccccc12 9560845 GHOBLDWAOBUECW-SXOMAYOGSA-N 483.568 4.753 0 1 JJAF COc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2OC(C)=O)CCc2cc(O)ccc2-4)cc(OC)c1O 13378533 ICFCQLYGQGOROO-MMTVBGGISA-N 492.524 4.670 0 1 JJAF biogenic CC/C=C(/C1=NO[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1)c1ccccc1 13489872 XQLRHYYSOWPDHC-WANBPDRPSA-N 475.570 4.578 0 1 JJAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)c(OC)c1 15953481 IRZABZFZUAOIGM-VAVYLYDRSA-N 499.611 4.761 0 1 JJAF biogenic CCCCCCn1c(Br)c2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2 28966272 VWIUYGBEDVPHRK-JTSKRJEESA-N 478.475 4.868 0 1 JJAF COc1cccc([C@H](CN(C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c1 34187052 GEYSNGNESPTGLK-QHCPKHFHSA-N 471.992 4.974 0 1 JJAF CCCCCC(=O)N(CCN(C)C)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 45321086 DSNXUHCPDWLYEJ-XMMPIXPASA-N 466.601 4.946 0 1 JJAF COc1ccc(CCNc2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)cc1 82129451 RGLIIIDAXOHXMO-UHFFFAOYSA-N 454.571 4.537 0 1 JJAF CC[C@H](C)NC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82144206 IBGJTZOWCLPTNM-HNNXBMFYSA-N 484.984 4.963 0 1 JJAF COc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CC[C@H]2CCCN2C)cc1 82181439 RFFRWUKCBFPAHJ-OAQYLSRUSA-N 460.557 4.737 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H](c1ccccc1)CN2 82208824 JZQZTTARCYKSEL-AREMUKBSSA-N 474.564 4.839 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82210164 LCIYKTKAJKYAGD-BGBNXGLDSA-N 496.696 4.912 0 1 JJAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1Cl 84670569 GOSGCSWGUHOZHO-UHFFFAOYSA-N 480.417 4.994 0 1 JJAF CC(=O)c1ccc(NC(=O)CSc2nncnc2-c2ccccc2Cl)c(Br)c1 95560322 APVBFYWDJCGMSF-UHFFFAOYSA-N 477.771 4.888 0 1 JJAF COc1ccc(CN2CCC3(CC2)CN=C2c4ccc(Br)cc4SC(=N)N2C3)cc1 95580077 NZVIRESICLEKHD-UHFFFAOYSA-N 485.451 4.843 0 1 JJAF CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 100377369 RLVCBYBGVBOVFV-SZPZYZBQSA-N 483.620 4.599 0 1 JJAF CC(C)(C)C(Br)(Br)C(=O)Nc1nnc(C(F)(F)C(F)(F)F)s1 103277610 UAVOBPNYSZVMFG-UHFFFAOYSA-N 475.075 4.663 0 1 JJAF COc1ccc(OC)c(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)c1 103914761 RZPPTBAOTHAVQK-UHFFFAOYSA-N 472.449 4.508 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)[C@H]1CC[C@H](C2)N1 113223197 NAYVWRUHNOMLBF-VQIMIIECSA-N 450.464 4.759 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@@H](C)c2ccccc2)cc1 116589576 WTGULUMCDDORRO-WCYRKSIYSA-N 451.655 4.710 0 1 JJAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC3(C(=O)O)CCC3)s2)c1 141976250 QMGJRSLICPTIFL-UHFFFAOYSA-N 463.485 4.768 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169362556 ZSXCQUHBSATCCZ-RYSOLUECSA-N 483.608 4.695 0 1 JJAF COc1ccc([C@H]2NC(=O)N=C(CCc3ccc(O)cc3)[C@@H]2C(=O)CCc2ccc(O)cc2)cc1 169729774 YSAOLUQMEWWDBR-KAYWLYCHSA-N 472.541 4.763 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@]45CCCN(C(C)C)C5)cc2OCC3)n(C(C)C)n1 204428093 AZJSDKXZDKMCCZ-MUUNZHRXSA-N 489.668 4.934 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(C(=O)N3CCCCC3)c(F)c2)ncc1F 205150435 SXBNORYEQFOLBM-MGPUTAFESA-N 473.524 4.535 0 1 JJAF CCOC(=O)C[C@@H]1c2ccccc2CCN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 219727767 NSGCADJYIQMUDE-RBJSKKJNSA-N 499.611 4.533 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@@H]3C[C@H]4C[C@H]3[C@H]3[C@H]4[C@H]3C(=O)O)c2)cc1F 261148961 OMEWJWUGGRDZKF-OLLAQXNTSA-N 481.608 4.555 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1 299864768 MTOHZLQRJLDZLR-WOVHNISZSA-N 467.617 4.977 0 1 JJAF Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3nc(O)c(C)cc23)c1 473090264 NRTOKNHDXZZHCJ-DNQXCXABSA-N 461.610 4.754 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(F)cnc(Br)c3[nH]1)C(=O)OC2 586915057 GXMOYUVEDSCMEE-ONNFQVAWSA-N 490.329 4.674 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1 586929983 FHHHIAZIWSPWOC-UHFFFAOYSA-N 469.655 4.943 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(CSc5ncccc5C(=O)O)[nH]c4c3)o2)cc1 586967802 FNNYFZDSEZNALP-UHFFFAOYSA-N 459.487 4.674 0 1 JJAF CC(C)(Oc1ccc(Br)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586995547 IQJMLKINHBVSDY-UHFFFAOYSA-N 463.275 4.933 0 1 JJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587106827 NFIOLUPPIQCPEW-UZLBHIALSA-N 483.568 4.554 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)nc2c1 587126962 PJQNYKIAHCNPJV-AMIZOPFISA-N 472.265 4.673 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl)c1ccc(F)cc1 587172087 ZCBXZPOWFHCUQG-UHFFFAOYSA-N 459.886 4.594 0 1 JJAF CC(C)NC(=O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587577782 OYJZCWTXQQMKKO-SHQCIBLASA-N 456.498 4.574 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1ccccc1O[C@H]2c1ccc(O)cc1 587615775 HIGHQVMZCXNVNN-MXSCXNJPSA-N 466.445 4.815 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(c3cccc(Br)c3)C2)N1 587684964 WYMACRQMQJYJSA-BLVKFPJESA-N 454.181 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587771328 FXNCRJGDIOFLSL-VFPDKUSMSA-N 453.396 4.985 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(O)cc1OC(=O)[C@@H]2c1ccccc1 587840006 GXUHEWURWCLUAP-LOZXMOLPSA-N 468.322 4.774 0 1 JJAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587937542 PBSPLVXIXPNBAY-JLCFBVMHSA-N 471.966 4.863 0 1 JJAF NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1 653829321 DUCKEJCSLWSLPH-JKSUJKDBSA-N 479.993 4.826 0 1 JJAF Cc1cncc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1 653845388 KQUZAUOHTOPDHD-UHFFFAOYSA-N 498.004 4.938 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CC[C@@H](CC(=O)O)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677594 LYLZNDZKDDIINH-IZHWHUGBSA-N 477.479 4.891 0 1 JJAF Cc1c(O)ccc2c1[C@@](c1ccc(CN3CCCC3)cc1)(c1ccc(F)c(Cl)c1)N[C@H](C(=O)O)C2 963510223 PIHYXISCWHKYTE-RBJSKKJNSA-N 494.994 4.980 0 1 JJAF CC[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12)C(=O)OC 1772576295 GTPKBVLOOPMETN-GOSISDBHSA-N 460.531 4.510 0 1 JJAF CCOC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2cn(C)c(=O)cc21 1772628462 KYXFLLGSCSQKCR-JOCHJYFZSA-N 450.922 4.560 0 1 JJAF CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=O)cs3)cs2)cs1 1772653528 BLOMMRBXOOKSEH-CYBMUJFWSA-N 465.626 4.711 0 1 JJAF C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(F)ccc43)C2)C1 1857646320 SUHPRCQYTXOSRF-UHFFFAOYSA-N 491.548 4.884 0 1 JJAF COc1ccc([C@H](OCCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)c2ccccc2)cc1 1857752944 PTEHKMYYCGEPMW-BJKOFHAPSA-N 463.555 4.774 0 1 JJAF C[C@@H]1C[C@H]2O[C@@]3(C[C@]4(C)C5=CC[C@@H]6C(C)(C)C(=O)CC[C@]67C[C@]57[C@H](O)C[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O 2356405804 FEZNTNKRQUPIMX-WVTVRXLJSA-N 484.677 4.786 0 1 JJAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=CCCCC[C@H](C)CC=C[C@H]3[C@H]1O 2356717443 RLXFXMMCTJEPEZ-FZWXLKQUSA-N 463.618 4.665 0 1 JJAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NC2CCCCC2)C1 61923442 CMCMLZDYCPBGAZ-QFIPXVFZSA-N 457.659 4.707 0 3 JJAF COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@@H]1CCCC[C@@H]1O 773403 RCZYHCQPAOWZIC-MSOLQXFVSA-N 489.341 4.952 0 1 JJAF CCOc1cc2c(cc1C(=O)NC)C(=N)N(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C2 3948051 FGVWYFSOMRTYDO-UHFFFAOYSA-N 479.621 4.769 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)c1cccnc1)CC2 13761348 VCWMHILAEOTGBY-FQEVSTJZSA-N 479.554 4.701 0 1 JJAF CCc1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13862562 BEMRZVZLUSXULH-UHFFFAOYSA-N 453.973 4.930 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)Cc1ccccc1)CC2 14712634 RTCGBTQZHZZPDC-QFIPXVFZSA-N 461.558 4.868 0 1 JJAF biogenic O=C(O)c1ccc(NC(=S)Nc2ccccc2NC(=S)Nc2ccc(C(=O)O)cc2)cc1 27723511 QEGQWBWZERZNHI-UHFFFAOYSA-N 466.544 4.701 0 1 JJAF COc1ccc(Cc2nn(Cc3cccc(OC)c3)c(O)c2Cc2ccc3c(c2)OCO3)cc1 28765160 BPHJAZWFBBTZTF-UHFFFAOYSA-N 458.514 4.565 0 1 JJAF O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCCC1 29045286 PHGQFDGZFPQJNG-YADARESESA-N 499.442 4.574 0 1 JJAF CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(NC)n1 29127808 YJAHLZMTOSJPLA-UHFFFAOYSA-N 476.434 4.531 0 1 JJAF Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]2O)O[C@H]3c2ccc(O)cc2)cc1 32037939 LHUHHURKGTUZHU-QZQBRAAYSA-N 470.477 4.659 0 1 JJAF biogenic,in-vitro COC(=O)[C@@](C)(O)[C@@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCc1ccoc1)C(=O)OC 40874760 JKWBGEZEBFVNFX-VAKIIOMASA-N 478.626 4.910 0 1 JJAF O=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1F 49035566 JBVMQZCGULWRJH-UHFFFAOYSA-N 451.878 4.708 0 1 JJAF O=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@H]1Cc1c[nH]c2ccccc12 71281049 ZPWAIZHOHKVSOG-DEOSSOPVSA-N 459.933 4.683 0 1 JJAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccccc2)n1 82071513 BSLNPLFINNUTNV-JOCHJYFZSA-N 465.644 4.854 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144352 HCYQPAUYMPIOES-OALUTQOASA-N 482.625 4.524 0 1 JJAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82197271 LASAMHPHZJFACI-YGOYIFOWSA-N 464.537 4.529 0 1 JJAF Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1 95583915 PONHHCRHOSVRRD-UHFFFAOYSA-N 495.920 4.707 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(O)=C(S(=O)(=O)c4ccccc4)[C@@H]3C3CCCCC3)cc2)no1 96176850 BIPWTPNBYYQFAW-NRFANRHFSA-N 479.558 4.584 0 1 JJAF NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1ccncc1)[C@H]1CCCc2cccnc21 103243106 BGWQKCHJKBRVRX-IZLXSDGUSA-N 455.650 4.522 0 1 JJAF COc1cc2c(Nc3ccc(Br)cc3Cl)ncnc2cc1OC[C@H]1CN(C)CCO1 117125522 ZJOIMYDGIVGAMA-CQSZACIVSA-N 493.789 4.507 0 1 JJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(CCO)cc4)ccn23)c1 139570711 XHBILJGMHZEZKH-UHFFFAOYSA-N 454.452 4.887 0 1 JJAF Cc1ccc(CNCC2(F)CCN(C(=O)[C@]34C[C@H]5C[C@](Br)(C[C@](C)(C5)C3)C4)CC2)nc1 142950552 WGLKMCTUIHAVQK-QVGHQYEOSA-N 492.477 4.934 0 1 JJAF CN(C)c1nc(N2CCC(COCCN3CCCC3)CC2)nc2scc(-c3ccccc3)c12 146454717 LGDVQJOUZKCHLN-UHFFFAOYSA-N 465.667 4.753 0 1 JJAF COc1ccc(CN2CCN([C@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)cc1OC 169332507 RMRZSLATISWEPA-KAYWLYCHSA-N 467.009 4.950 0 1 JJAF CCOC(=O)c1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 204095025 LCJYPLNAQPKCFW-UHFFFAOYSA-N 459.905 4.792 0 1 JJAF C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccc4)CC3)cc2)[C@H]1CC(=O)O 219553419 GKGBKNOYCODZRS-KKSFZXQISA-N 461.484 4.952 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H](COc2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C1 224778531 AXERPZLCOIJMEW-MRXNPFEDSA-N 465.529 4.563 0 1 JJAF COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3ccc4ccccc43)c2cc1OC 299838881 RJMAYRZVDYOGIG-UHFFFAOYSA-N 479.540 4.935 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Br)cccc4[nH]3)cc2)cc1 586944416 QELJYUVJLGRYMZ-UHFFFAOYSA-N 484.375 4.674 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(F)cc(Br)c2[nH]1 586945793 LTLAQHOXMLTRTD-UHFFFAOYSA-N 472.386 4.733 0 1 JJAF COc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995187 FSKQOXXLBBVKDN-UHFFFAOYSA-N 496.317 4.717 0 1 JJAF COC(=O)[C@@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)CN1C(=O)OC(C)(C)C 587097920 QSQWQQZAQJVOFS-FQEVSTJZSA-N 458.514 4.589 0 1 JJAF COc1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1C 587178540 FNGVXLDOXJHVHZ-UHFFFAOYSA-N 490.082 4.756 0 1 JJAF O=C(N[C@H](c1ccccc1)c1nc2ccc(I)cc2[nH]1)c1ccccc1 587221163 UCESLOSCQFNDBY-LJQANCHMSA-N 453.283 4.687 0 1 JJAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587351252 ZUSKVOZWSQYMCK-IGKIAQTJSA-N 473.456 4.869 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4c(O)cccc4Oc4c5c(cc(OC)c41)O[C@H]1OC=C[C@H]51)[C@@H](C2)C3=O 587453394 ODLUIIUKGFEHEG-AXTICMEBSA-N 484.460 4.552 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1nc(Br)cnc1Br)CC2=O 587457918 DJWCOFKVNIGFOS-QGZVFWFLSA-N 456.134 4.540 0 1 JJAF Cn1c(CO)cnc1SC[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507167 USEMFWPUBRQNRQ-RUZDIDTESA-N 452.551 4.583 0 1 JJAF COc1ccc2c(c1)c([C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2-c1ncccn1 587578913 SHIDKIQFMDLWIH-BVAGGSTKSA-N 465.465 4.838 0 1 JJAF CC(C)CCS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605489 CZDNNABVRHZMRI-RDGATRHJSA-N 452.528 4.915 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccc(Cl)cc2)(c2c[nH]c(C(N)=O)c2)N1 587692831 CAZGYSNJWIFTNT-AMXDTQDGSA-N 476.777 4.689 0 1 JJAF COC(=O)C[C@]1(Cc2cc(F)c(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587713855 DCGMDSLIXAFLCA-FVINQWEUSA-N 460.265 4.541 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](CNC(=O)OC(C)(C)C)C[C@H]2CCOC2)N1 587752223 DGBUWJNCRMYTMF-GIQLZXEWSA-N 471.411 4.731 0 1 JJAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587768532 DGPFIGICHYKWAZ-MPMWTEJESA-N 456.359 4.506 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587770485 AGBNUAQPZNRLEP-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(O)cc(-c4cccc(OC)c4)c3)[nH]c2c1 587932598 HKAXMSGUSLDLAJ-UHFFFAOYSA-N 451.548 4.642 0 1 JJAF CC[C@@H]1CC[C@]2(C1)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962976641 XJKHBECLBDKLPL-WWKGNHJLSA-N 497.975 4.704 0 1 JJAF COc1ccc([C@]2(C)c3ccsc3CCN2Cc2cccnc2)cc1CSCC(=O)O 963011893 OTDVCSCLWZGPHR-XMMPIXPASA-N 454.617 4.791 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cccc(CN3CCCC3)c2)NCCc2cc3cccc(OC)c3nc21 963058447 OSJYTIRASAAOMJ-PMERELPUSA-N 487.644 4.962 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cccc([C@@H](C)N(C)C)c1)N(C(=O)c1ccccc1N)CC2 963153548 KUFXVZYAEONVFE-CLYVBNDRSA-N 459.590 4.697 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177665 KGEAVTPRWPGQBY-QROBEVECSA-N 462.896 4.620 0 1 JJAF CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 1772606774 JUBMOVBFVJPSAO-UHFFFAOYSA-N 472.343 4.599 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 1772634635 NLVWRTBVNUKIMG-QHCPKHFHSA-N 497.020 4.687 0 1 JJAF O=C(Nc1ccc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)N1Cc2ccc(Cl)cc2C1 1772653901 HOKPQTCLOVSQJJ-QHCPKHFHSA-N 453.970 4.773 0 1 JJAF COc1ccc(N(Cc2cccc(Cl)c2)C(=S)NCCCn2cncc2C)cc1OC 1857617003 CDASBLOUOJQDSM-UHFFFAOYSA-N 459.015 4.834 0 1 JJAF COc1c(OCC=C(C)CC=CC(C)(C)O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O 2356725199 KYAVZMGORCYCCI-UHFFFAOYSA-N 480.513 4.945 0 1 JJAF O=C(O)CCC=CCC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1N1CCOCC1 2356745178 IOFUFYLETVNNRF-WBJKNQCFSA-N 477.601 4.730 0 1 JJAF COc1ccc(F)cc1-c1cc(NC(C)=O)c2ncc(-c3cc(OC)c(OC)c(OC)c3)n2c1 61927086 IHJAZKJWSCBTLE-UHFFFAOYSA-N 465.481 4.800 0 3 JJAF CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 4043181 HNLZOGBEVFLLSL-RBBKRZOGSA-N 474.399 4.532 0 1 JJAF CCCc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 28768121 LRZIIDDMLMCOJY-LZMGIFGNSA-N 453.364 4.697 0 1 JJAF CCN(CC)CCCNC[C@@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cccs2)cc1 29131594 SAJNFOCAPAOFHO-YWEHKCAJSA-N 482.690 4.998 0 1 JJAF CCN(CC)C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 35089419 XMMAHWVNSWYROH-VQHVLOKHSA-N 460.571 4.559 0 1 JJAF Cc1ccc(N(C(=O)c2cc(F)cc(F)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 40423617 GPFQCWGFXUUZAK-UHFFFAOYSA-N 480.492 4.518 0 1 JJAF O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccsc1)S(=O)(=O)c1ccc(Cl)cc1 40764158 WBDPKRHKIIOXAG-UHFFFAOYSA-N 462.401 4.635 0 1 JJAF CCCCCN1CCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 45195477 QSGLRAJSZHCDFP-NRFANRHFSA-N 497.583 4.891 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C 53224798 BGYJFSXPRMOZJK-ORRPQKLRSA-N 455.551 4.616 0 1 JJAF COC(=O)c1ccc(CNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 71281270 OFRUEIJVTAQWCF-UHFFFAOYSA-N 453.454 4.866 0 1 JJAF COc1cc2nc(NCC3CCCCC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125322 DJQDARJAKKGKSQ-UHFFFAOYSA-N 450.539 4.980 0 1 JJAF CC(C)Cc1nc2c(NCCc3ccccc3F)ncnc2n1CCCCOC(=O)C(F)(F)F 82180892 CWCXBPVERHJTRM-UHFFFAOYSA-N 481.494 4.704 0 1 JJAF CCC(O)(CC)CS[C@@H](C)C1=CC[C@@H]2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C 84641210 QTIVANCGWUMBSQ-OKEIDNDPSA-N 464.712 4.915 0 1 JJAF 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4.928 0 1 JJAF C[C@H]1CCc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 587740917 YVOHVIBVHGOIDU-GEDWGEIESA-N 493.323 4.767 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N1 587756166 QEOBAHJCVNGAPF-ZVGUJKQYSA-N 478.406 4.942 0 1 JJAF CCOC(=O)c1cc2cc(Br)cnc2nc1-n1nc(-c2cccc(F)c2)cc1OCC 587869206 CHLLJIKBJSEEKN-UHFFFAOYSA-N 485.313 4.960 0 1 JJAF COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1OC 587927461 UVDGPTPITSZMIB-UHFFFAOYSA-N 457.939 4.625 0 1 JJAF Cc1sc2ncnc(SC[C@@]3(C)N[C@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2c1C 962640780 RFUNENAVACRTAG-RNODOKPDSA-N 483.537 4.813 0 1 JJAF COc1ccc2c(c1)C[C@]1(C2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929378 VGGAHAKMTCSIAV-AREMUKBSSA-N 475.980 4.832 0 1 JJAF Cc1noc(C)c1-c1cc([C@](O)(c2cccnn2)[C@@H]2CCC(C)(C)O2)c2[nH]c(C3CC3)nc2c1 1772629714 BGEAYKYEOJIUHJ-LVXARBLLSA-N 459.550 4.696 0 1 JJAF CN1Cc2c(C3CCN(CC(=O)OC(C)(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772655893 SFQNPNYUQPTUMF-UHFFFAOYSA-N 450.558 4.840 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450.753 4.737 0 1 JJAF CNc1nnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc12 653762242 LLRQCJONWPRDEN-UHFFFAOYSA-N 477.524 4.992 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(F)cc3)(C3CCN(C(=O)OC(C)(C)C)CC3)c3cccc1c32 963018929 DAEMFNDYXUJILF-WRHNGFHOSA-N 479.596 4.770 0 1 JJAF Cc1ccccc1[C@]1(c2ccccc2CN2CCSCC2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963021438 HJWPAARDSLPRPX-YUDQIZAISA-N 483.681 4.889 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCOC[C@H]2OCc2ccccc2)N1C(=O)c1ccccc1 963452573 YEQCCWSBUVYEDX-MWSYKCOMSA-N 496.563 4.521 0 1 JJAF COC1=C(c2ccccc2)Oc2cc(OC)ccc2[C@]12N[C@@H](C)Cc1c(OC)ccc(OC)c12 963641722 XMXNQGIYOCWMFE-YMGMXPECSA-N 459.542 4.898 0 1 JJAF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(N3CCNC3=O)cc2)cn1C(C)C 1772577665 POYWSPGHAGNCGA-UHFFFAOYSA-N 494.542 4.802 0 1 JJAF O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)c(OCc3ccccn3)ccc12 1772581990 HIHAFSKMCAYWRD-UHFFFAOYSA-N 471.538 4.880 0 1 JJAF C[C@H](NC(=O)c1cncs1)c1ccc(CN2CCc3c(Br)cccc3C2)cc1 1772592484 KDVXVBINJYCHOY-HNNXBMFYSA-N 456.409 4.955 0 1 JJAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC 774521 DJMQNDFMKQDSBD-QZTJIDSGSA-N 486.952 4.721 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4039814 GZYWMOKSTQSQRA-IXCJQBJRSA-N 470.617 4.600 0 1 JJAF COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)cc1 4238262 WWZAIKPRYDVWBP-UHFFFAOYSA-N 457.515 4.665 0 1 JJAF CNc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O 13817681 ZGYCZJOVIVTQCL-FQEVSTJZSA-N 486.355 4.713 0 1 JJAF CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 26471852 UABYWVBODUFLHL-ZAFHEYGESA-N 455.602 4.525 0 1 JJAF COc1ccc([C@@H](O)CN[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 28131988 HKMINAQPDPJDOG-JDXGNMNLSA-N 464.565 4.876 0 1 JJAF COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC 28528899 MIYRROSWZNRASO-UHFFFAOYSA-N 482.584 4.856 0 1 JJAF Cc1cccc(Cl)c1S(=O)(=O)N1CCC(C)(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 29125415 IXOKUEWZNUGLNN-UHFFFAOYSA-N 497.488 4.829 0 1 JJAF Cn1c(SCCCN2CC[C@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1 64548354 AYDQEBMCUGUQLW-REWPJTCUSA-N 488.583 4.827 0 1 JJAF CC(C)[C@H]1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1 73142337 CSRBZTHKBIOBBT-XMMPIXPASA-N 499.633 4.790 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2cc(N)cc(-c3cnc4[nH]cc(-c5ccncc5)c4c3)c2)cc1 95578892 IXTJRIUTADLVFY-UHFFFAOYSA-N 455.543 4.983 0 1 JJAF O=c1[nH]cc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c(=O)[nH]1 95604966 FAYKKRYJTKXNEJ-UHFFFAOYSA-N 489.894 4.789 0 1 JJAF O=S(=O)(NCc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccnc1 114980108 POZKLARZGFUUDB-XMMPIXPASA-N 468.022 4.522 0 1 JJAF CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2F)ncc1C(F)(F)F 115618409 UXVFPQFXYFOQJU-UHFFFAOYSA-N 489.473 4.923 0 1 JJAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1 117946482 LKKXTQKFAXKMAS-FQEVSTJZSA-N 461.591 4.854 0 1 JJAF Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccc(F)c2)c(C)c1 137413700 DVESYWZMHCDLRA-IBGZPJMESA-N 466.582 4.869 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(Cl)c3)cc1[C@]21N=C(N)N(C)C1=O 140441388 RBGRXZBWCKNUHT-PBSMCPNCSA-N 458.389 4.774 0 1 JJAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(Cl)ncc3Cl)cc1-2 150026719 IBABFVSKBPWXFA-UHFFFAOYSA-N 496.329 4.830 0 1 JJAF CC1(C)O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)CC[C@H]1O 255272901 VGDDYFXGRWMJKT-HTGHARJWSA-N 492.741 4.683 0 1 JJAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc4[nH]ccc4c3)n2)CC1 299821682 LJIJDHSXMUSZQW-MXVIHJGJSA-N 454.578 4.941 0 1 JJAF COc1ccc(COc2ccc(Cn3cnc4cc(C5CCNCC5)ccc43)cc2OC)cn1 473210190 MTHZQTPVAALJBT-UHFFFAOYSA-N 458.562 4.543 0 1 JJAF Cc1nc(C2CC2)sc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587012696 RWYCQEYHVUKSEL-UHFFFAOYSA-N 486.645 4.872 0 1 JJAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)s1 587023801 JHMPSIXLNSFEEC-UHFFFAOYSA-N 478.294 5.134 0 1 JJAF O=C(NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1cc2c(s1)CCC2 587034306 HGNPTSZHOVCZJL-UHFFFAOYSA-N 460.275 4.704 0 1 JJAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(Br)cc(OC(F)(F)F)c3[nH]1)C2 587247618 VCQVSXRTIMQBGL-GOSISDBHSA-N 456.262 4.576 0 1 JJAF CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc(C(F)(F)F)c21 587326830 DEECBTQQMISKDH-CVDCTZTESA-N 457.379 4.781 0 1 JJAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334108 XIBSGWFHZFMYKG-GGAORHGYSA-N 475.394 4.763 0 1 JJAF COC(=O)c1cccc2c1c([C@@H]1CC(=O)c3cc(C)cc(N)c3O1)cn2C(=O)OC(C)(C)C 587389762 JOWSPVZOTCJNCR-FQEVSTJZSA-N 450.491 4.808 0 1 JJAF CN(CCCNC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)c1ccccc1 587658859 VRDNWCSXECGZRJ-UHFFFAOYSA-N 464.541 4.591 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(F)cc3F)c(=O)c3ccccc23)cc1OCC 587671735 QZRMGVFSTWRSTJ-UHFFFAOYSA-N 450.441 4.828 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C=O)cn2C)(C(Cl)(Cl)Cl)N1 587680759 IXCBPZVFIDARQZ-JDNHERCYSA-N 468.581 4.887 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(I)n[nH]c3c2)N1 587732095 KTVFVOAIMABZAH-BCTVWOGZSA-N 486.126 4.693 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(F)cc1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587734019 MKHAXMQYPXNAQN-YOKWENHESA-N 452.339 4.899 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3[nH]cc(I)c3c2)N1 587735294 VOLMGBFDWKAVJB-VPTHRUTESA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)N1 587768120 SVHGAUANIUVJCX-AVRWGWEMSA-N 495.440 4.929 0 1 JJAF CC(=O)Oc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@H](C)Cc1ccc(F)c(Br)c13 587789884 AUMNCTTZNKVJRL-SPSFWMDKSA-N 469.310 4.862 0 1 JJAF Cc1ccc([C@H]2CN(CCCSc3nnc(-c4ccc(-c5noc(C)n5)cc4)n3C)CCO2)cc1 653795847 WQOCUOYKDKZARU-HSZRJFAPSA-N 490.633 4.705 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1ccc(NC(=O)c2cccnc2C(=O)O)cc1 962371706 HKDDJAUMTMRCNH-HHHXNRCGSA-N 486.597 4.754 0 1 JJAF CCOC(=O)C1([C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)CC1 962673641 DFLMPZCPDOVJSG-DEOSSOPVSA-N 491.506 4.980 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccc(S(=O)(=O)CC3CCCCC3)c2)N1 962700077 PQKRCFSLADEAMF-VXKWHMMOSA-N 499.526 4.887 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@](CCC3OCCCO3)(c3cccc(Cl)c3Cl)c3cccc1c32 963023631 KDQSRYRTLWHZPG-OYLFLEFRSA-N 461.389 4.834 0 1 JJAF COc1ccc([C@]2(c3c[nH]c(C(=O)C(Cl)(Cl)Cl)c3)NCCc3ccc(O)cc32)cc1 963340457 HPTQQXCTCQMDAQ-OAQYLSRUSA-N 465.764 4.719 0 1 JJAF O=C(O)c1cccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)c1 1772597927 HNWQNZCGAXOJER-ZHACJKMWSA-N 477.524 4.650 0 1 JJAF CCCOc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1 1772614261 OJTXSTLQZXQVFV-XDJHFCHBSA-N 450.558 4.632 0 1 JJAF COc1ccc(CC(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cc1 1772626435 WVUKTOLBLROZOE-UHFFFAOYSA-N 463.622 4.537 0 1 JJAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NCC4CC(F)(F)C4)cc3)C2)c1F 1772637717 DNINHUMQDXUUNW-DYESRHJHSA-N 490.570 4.965 0 1 JJAF Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC5(CCC5)CC4)C3)cc2c1 1857586682 BPSZGRUWUIWOTK-VWLOTQADSA-N 484.644 4.596 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N=c3ccn(C4CC4)[nH]3)cc21 1857587018 PBFCNZRZBJBZLV-UHFFFAOYSA-N 477.568 4.546 0 1 JJAF Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2)n1C 1857587871 IFJIFMBAYYRQJT-UHFFFAOYSA-N 498.461 4.779 0 1 JJAF CCCN1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1I 1911573431 ZTQPQHUFPNPQGW-GOSISDBHSA-N 485.163 4.807 0 1 JJAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1 13657030 SLRBOMATNPSAKZ-NSYGIPOTSA-N 477.586 4.597 0 3 JJAF COc1ccc([C@H]2C(C(=O)O)=C[C@@H](CC3CCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC 61947039 HSBREWXJYRAHBJ-NLFFAJNJSA-N 485.602 4.718 0 3 JJAF CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(-c4ccccc4)nn3)ccc21 203470355 LAHBUBNBUNHMPP-MFMCTBQISA-N 491.595 4.778 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)cc(OC)c1 772894 QPMLLHIVDWKDEY-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF COCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc(Br)ccc1OC 2482099 AKYXPKKTSCKORG-UHFFFAOYSA-N 465.731 4.809 0 1 JJAF COc1cc(NC(=O)c2sc3nc(C)nc(N4CCCC[C@H]4C)c3c2C)cc(OC)c1OC 2924389 SRPWOOYCGGIEAW-CYBMUJFWSA-N 470.595 4.965 0 1 JJAF COc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 13492658 SPVJCKMDCFPHSX-UHFFFAOYSA-N 450.410 4.724 0 1 JJAF Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(C(=O)O)cc1F 14945538 IWQIIBKBBPPPCF-UHFFFAOYSA-N 490.249 4.662 0 1 JJAF O=P(O)(O)[C@@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc12 26005790 FRQBPLBJSVAMMC-AZGAKELHSA-N 485.484 4.770 0 1 JJAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCC(=O)OCC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28000079 FSGZFSRKWFQNNZ-HZWQJBGFSA-N 468.656 4.644 0 1 JJAF C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@]12CC[C@@]1(C)C2=C[C@H](O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C 33832957 QOEBTWRYOBEBPF-FZUOWIMQSA-N 488.709 4.811 0 1 JJAF CC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1 38281160 SQUSRPSDGQAMRV-FNZWTVRRSA-N 450.487 4.520 0 1 JJAF biogenic C[C@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)C[C@@H](C)N1 40876069 UESOQBDSGGTPAT-SZPZYZBQSA-N 459.609 4.876 0 1 JJAF CN(C)CCN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 45392164 IUPGQWJOXYOCRR-UHFFFAOYSA-N 451.567 4.667 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1sccc1C 72114804 QVLDJIURFYQAEX-FQEVSTJZSA-N 480.659 4.819 0 1 JJAF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccc(F)cc3)s2)c1 82165009 UCXNKPILWHTURD-UHFFFAOYSA-N 493.564 4.638 0 1 JJAF NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccnc1 96905648 ZMYILCALNJKXGB-UHFFFAOYSA-N 467.213 4.599 0 1 JJAF COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CP(C)(C)=O)c(=O)n1CC2 101117397 DPSBPGVCSPTWHR-SOYKGTTHSA-N 481.533 4.628 0 1 JJAF O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 101677946 NNJWHZVJWCHNGX-GHJWDPDVSA-N 462.390 4.636 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(F)cc3)c2)cc1 103257534 OLMLXJVFPDFWID-UHFFFAOYSA-N 464.562 4.998 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104632729 ZGCDBVOFNLJFTC-KLNCTIJLSA-N 468.638 4.575 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)cc2)c(Cc2ccccc2)nn1C 149993681 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Oc1ccc([C@@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@H]4O)cc1 257472824 LHUHHURKGTUZHU-OHXOMFROSA-N 470.477 4.659 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(-c4cncc(I)c4)[nH]c3c2)cc1 587184025 AOJUHNSDZDPXNZ-UHFFFAOYSA-N 471.254 4.808 0 1 JJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587201827 CGLCYERRGXHXKD-AWEZNQCLSA-N 486.244 4.786 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1[nH]c3ncc(I)c-3c(Cl)c1F)O2 587386998 NPJJLKCOAVCDJN-NSHDSACASA-N 471.657 4.509 0 1 JJAF COc1cc2c3c(c1)O[C@](COc1ccc(C=O)cc1OC)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O 587442504 YKJXUBAYLUDMHF-RBISFHTESA-N 458.510 4.855 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(I)c2)N1 587739077 SYWVCYLNMIWZSU-ZKANADHPSA-N 464.091 4.956 0 1 JJAF COc1ccc([C@@]2(CCC(=O)CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587811958 YCINAYOZXCPVBQ-LFVRLGFBSA-N 478.358 4.589 0 1 JJAF CC(C)[C@]1([C@@]2([C@H](C)CC(=O)O)CC[C@@H](C)C(=O)C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962665070 KNHVVSHCQZXHKG-ZTRQAYBYSA-N 494.632 4.671 0 1 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1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@H](C(=O)O)[C@@H]1C(=O)O 59867378 JMEMBXFRHGMSIN-UEQSERJNSA-N 492.959 4.732 0 1 JJAF CCN1CCN(c2nc(NCCc3ccc(Cl)cc3Cl)c3cc(OC)c(OC)cc3n2)CC1 82132162 UVUGHKKKPFVTIN-UHFFFAOYSA-N 490.435 4.750 0 1 JJAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2-c2nc(-c3ccccc3)c(C)o2)c1 82173332 AKYHXVURKFVPSC-NRFANRHFSA-N 453.546 4.784 0 1 JJAF O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cc(Cl)cc(Cl)c1 100043199 OBVHQMJHGUUIPF-GQBVICOWSA-N 488.375 4.854 0 1 JJAF CC(=O)c1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101095520 LTLOXTMYRYFHML-FNZWZJOASA-N 455.942 4.613 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]314 101507038 XJBFLDPQXFLSAX-TZXWOXNFSA-N 457.614 4.859 0 1 JJAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1cccc(Cl)c1 169305561 ZQYPKLQRARHIRS-UHFFFAOYSA-N 470.963 4.912 0 1 JJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(Cl)cc1)CC(C)(C)O2 169340016 TVBSXALRQFUNRY-KRWDZBQOSA-N 454.017 4.690 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)(F)F 169695694 ZUVDHEZQTNDKFX-UXHICEINSA-N 472.419 4.739 0 1 JJAF C[C@]1(C(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 204959597 YBLCYMJXQBVYRQ-RUZDIDTESA-N 485.005 4.592 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 299876814 GICJAGOPEXUXJM-CUYJMHBOSA-N 464.949 4.680 0 1 JJAF CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 473128103 YJSPSLIZUIOLBQ-MYGUGTDKSA-N 460.567 4.501 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Br)c(F)c(F)c2[nH]1 586980120 JXJQAFLSLULPKF-UHFFFAOYSA-N 476.071 4.766 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(/C=C\c5ccsc5)[nH]c4c3)cc2)CC1 587025101 GPPSOCUIPJPNBQ-WTKPLQERSA-N 471.630 4.837 0 1 JJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2ccc(C(N)=O)cc2[nH]1 587119687 UOPNUQDYHKUORJ-JTQLQIEISA-N 474.512 4.990 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(C)c(F)cc4[nH]2)cn3C2CC2)CC1 587172343 GDXPLYUYYDNBPB-UHFFFAOYSA-N 463.532 4.608 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1OC 587354927 WDKFKUTZJXLTRY-HOFKKMOUSA-N 496.487 4.676 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OC[C@H]1CO1 587356130 IKAHSBYUKFHHRO-OXTYCOSGSA-N 450.462 4.592 0 1 JJAF C[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369681 NKOXSRYFVDUEQP-RSXGOPAZSA-N 477.513 4.844 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OS(=O)(=O)c4cc(C)ccc4C)c(OC)c1)[C@@H](C2)C3=O 587450801 UXNAEFWPJCBFHD-SIBVEZHUSA-N 480.538 4.577 0 1 JJAF CCOC(=O)C[C@]1(Cc2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544586 FOAQOTGQZFFWAD-DHLKQENFSA-N 452.890 4.942 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(Cc2cccc(C(F)(F)F)c2)nn1 587551055 XWMROUTWFBYGQA-REWPJTCUSA-N 467.403 4.754 0 1 JJAF COC(=O)[C@]1(c2c(Cl)ccc(F)c2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556995 PTBNGSHZDJDFHB-VGOFRKELSA-N 463.244 4.868 0 1 JJAF COc1cc(CCCC(=O)O)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810343 WOWVXCDUYLGOAD-YTEVENLXSA-N 466.347 4.636 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587826048 JNISYBTVGINQLE-MCFWBGNESA-N 466.306 4.657 0 1 JJAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)N[C@@H](C)Cc2cc(Br)c(F)cc21 587836871 YFKHQRPYGRUGST-OAJKGFPOSA-N 462.359 4.585 0 1 JJAF O=C(O)COc1ccc([C@]2(c3cccs3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(Cl)c1Cl 962901596 QZIPWZIBUCLSOQ-OYHNWAKOSA-N 496.343 4.548 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCCCCC(=O)O)c1ccccc1 963136316 FEGIXSTXDQYXDS-HOYKHHGWSA-N 474.579 4.668 0 1 JJAF CN(C)CCOc1cccc([C@@H]2CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3C2)c1 1772654694 JIHFBKYCCUCHQF-JOCHJYFZSA-N 497.599 4.591 0 1 JJAF N=C(NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1)NCc1ccccc1 1857577987 OMKNTKPOTJGVLX-UHFFFAOYSA-N 479.713 4.728 0 1 JJAF Cc1cccc(CN(Cc2c(F)c(F)c(F)c(F)c2F)c2cccc(S(N)(=O)=O)c2)c1 1857633415 GIDGLAFZJZUJGC-UHFFFAOYSA-N 456.436 4.545 0 1 JJAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288872 MDQLGHSTDKAVPE-KAOXLYBCSA-N 491.941 4.506 0 1 JJAF C[C@H](CCCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356344638 CQSBSCBIGYDANS-CAVDHZJOSA-N 487.593 4.966 0 1 JJAF CC(C)[C@]1(O)[C@H](C)O[C@@H]2[C@H]([C@@H]3CC=C4C5=C(CC[C@@]43C)[C@]3(C)CCC(=O)C[C@@H]3CC5)[C@@H](O)O[C@@H]21 2356729925 SNZJQXOZSLAYNQ-KBEVHFRSSA-N 470.650 4.707 0 1 JJAF CC(C)(O)[C@H]1OC[C@@H]([C@@H]2CC[C@]34C[C@@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C[C@@H]1O 2356765001 HTVHBVFIBHNCDC-NTOJCFSNSA-N 488.709 4.502 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCCO)C2 2356834974 GAQBMWHEMZQSJT-QPUQPBFLSA-N 456.695 4.662 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1 13478545 ZDPPBXYTZTVHCG-SFHVURJKSA-N 460.374 4.585 0 3 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)ccc1OC 770016 YVMPQMUYGZGXFH-IAPPQJPRSA-N 487.600 4.611 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215777 IMBWUWCETDKKEU-KXYFNNKZSA-N 483.447 4.995 0 1 JJAF O=C(N[C@H]1CCC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 13493789 QCNMZMFIHBGADO-SMOHOIOBSA-N 468.686 4.834 0 1 JJAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCCc3ccccc3)C(=O)N12 15959565 OLEDVXQQZUTWEU-AVRWGWEMSA-N 478.552 4.595 0 1 JJAF biogenic O=C1Nc2ccccc2C2=N[C@@H](CN3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN12 26291766 SPAPWHPOWVWEMJ-OZXSUGGESA-N 486.019 4.724 0 1 JJAF Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@H]4C[C@@H]3CO4)cc2)cc1 28350372 OYAILXOXIFBWFX-BHSMJKLQSA-N 477.582 4.917 0 1 JJAF CN(C)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 28522606 UQOMSEMFFYXUEC-FGZHOGPDSA-N 458.400 4.769 0 1 JJAF Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc12 28570625 XWUZCTLWAMDSLQ-UHFFFAOYSA-N 455.562 4.981 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1cccc(Cl)c1)[C@H]1C=CCCC1 28818753 QSFJQYMBIFILOF-HFZDXXHNSA-N 466.025 4.915 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@H](c1cccc(Cl)c1)[C@H]1C=CCCC1 28818755 QSFJQYMBIFILOF-LVXARBLLSA-N 466.025 4.915 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](CO)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28822542 PSMHEYFIKXWQNY-FPDPHYFHSA-N 455.498 4.832 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCc2ccccc2)s1 28827402 ROTMTHJHXSDEQP-IERDGZPVSA-N 486.588 4.738 0 1 JJAF CC(C)(C)CC(=O)OC[C@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 40380661 OYXATRIGFQXFSX-PJRFCNAJSA-N 468.390 4.765 0 1 JJAF CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1 45298695 BXJOMCOIRNVKGH-SFHVURJKSA-N 456.996 4.636 0 1 JJAF O=C(Nn1c(CCC2CCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1 49089173 LKMXWVOMNGSEPQ-UHFFFAOYSA-N 461.953 4.947 0 1 JJAF CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@H](C)C(=O)NC(N)=O)CC1 58677996 QJPUVHWJHIBPQG-OKZBNKHCSA-N 471.642 4.926 0 1 JJAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(N)C2CCCCC2)nn1 70463214 XZWHYFHSWDMILV-GAJHUEQPSA-N 470.511 4.968 0 1 JJAF Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1 73222256 OXKKXYLAWRXVOF-INIZCTEOSA-N 455.967 4.869 0 1 JJAF CCOc1ccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2C(C)C)cc1 82191501 GPGUFQCJGNXGHK-UHFFFAOYSA-N 471.561 4.788 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 82192667 ZUYGBZQMKIJEFA-VPUSJEBWSA-N 486.612 4.982 0 1 JJAF CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Br 84706973 GBGXQVBPMITOOW-QGZVFWFLSA-N 466.319 4.823 0 1 JJAF O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2nc3ccccc3o2)c1 84722841 JZCFDPKIVFTNPA-PNXDNICKSA-N 494.613 4.543 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC[C@@H](C)OC)CC4CC4)c(OC)nn23)c(OC)c1 96172582 LOKFSYNZDXPGGN-MRXNPFEDSA-N 489.638 4.876 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cn3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094276 CRIFRFPODBUDGN-OYRHEFFESA-N 456.598 4.763 0 1 JJAF CC[C@@H](c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)c2ccccc2oc1=O 100364590 WTQVSVUYWWAYEA-SFHVURJKSA-N 453.498 4.847 0 1 JJAF C[C@@H]1C2=CN3CCc4c([nH]c5ccc(O)cc45)[C@@H]3C[C@@H]2C[C@@H]2NCC[C@@H]3c4ccccc4N1[C@H]23 169293999 VNSRPOPXZODCJM-OPWFJCBQSA-N 452.602 4.803 0 1 JJAF Cc1ccc(CNC(=O)[C@H](CCN)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 169349944 DVJNJECXHHZMFU-NDEPHWFRSA-N 455.646 4.873 0 1 JJAF CC(=O)N(C)c1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695400 OJUPVJMMWHZIIR-ZEQRLZLVSA-N 474.582 4.896 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(Cc2ccc(F)cc2)C1=O 201227327 JZJGAVDPMZJRQI-KEEXFBPLSA-N 475.608 4.852 0 1 JJAF CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C5=CC[C@]43C)[C@@H]2C1 238733259 NLCOVPRKCJTMBB-CDTRYRHISA-N 456.667 4.821 0 1 JJAF COc1ccc(Cl)cc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)ccc1OC 261167891 SHMODFMTDMKKTC-IBGZPJMESA-N 454.910 4.673 0 1 JJAF F[C@H]1O[C@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1 299849099 VVYYABQKOHJFPD-JDQZSELDSA-N 450.506 4.793 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(Br)c(C)cc4[nH]3)cc2)cc1 586944114 KYNZYGLUNFRNAT-UHFFFAOYSA-N 498.402 4.982 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587047867 BBOBDEHUDKQLCB-SREVYHEPSA-N 462.840 4.928 0 1 JJAF COCCN1C(=O)CC[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@H]1c1ccccc1Cl 587062477 VYOCMWIWTHSDNV-QMHKHESXSA-N 467.932 4.635 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3cccc(OCn4cc(Cl)cn4)c3)nc2c1 587082371 PKFHAMAXYORTLG-UHFFFAOYSA-N 461.703 4.665 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(Cl)ncnc2[nH]1 587142156 LLVXTRDKFFYCHQ-FZMZJTMJSA-N 468.316 4.928 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(Br)ccc32)[C@H]1c1ccc(F)cc1 587320870 BMSVBASJCPQUQH-UGKGYDQZSA-N 454.251 4.500 0 1 JJAF CCOC(=O)c1ccc(COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587442099 IJSNQTUQKTUYEJ-ZBLYBZFDSA-N 474.509 4.948 0 1 JJAF CCOC(=O)C[C@]1(c2cccc(OCc3ccccc3)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443817 PVPPUFRNOKJYTE-QDPGVEIFSA-N 458.510 4.870 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)cc1OC(C)=O 587539369 IDPNGHKZRMYABJ-NFBKMPQASA-N 485.286 4.792 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587742347 QWOLOZFJUSCZBO-IQMFZBJNSA-N 463.391 4.633 0 1 JJAF Cc1ccc([C@]2(c3ccc(CC(=O)O)n3C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587753487 JFWKMPZBBUUSID-OYLFLEFRSA-N 471.370 4.688 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)N1 587849376 LBIVLMAHWOLQDY-XMHCIUCPSA-N 475.383 4.677 0 1 JJAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4C)ccc32)c1C 653678252 IZTGQORHOCUYMG-JLPGSUDCSA-N 486.616 4.877 0 1 JJAF COc1ccc(NC(=O)Nc2cccc(CNc3ncnc4cc(OC)c(OC)cc34)c2)cc1 653784889 XMVHSCSOBDTOTQ-UHFFFAOYSA-N 459.506 4.912 0 1 JJAF C[C@@H](c1cccc(NC(=O)c2c[nH]c3nccc-3c2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772579047 SXLXUDBUARGJTA-IBGZPJMESA-N 473.621 4.989 0 1 JJAF Cn1c2c(c3nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c(=O)c31)CCCCC2 1772592279 FHRBISORQRCUON-UHFFFAOYSA-N 464.635 4.534 0 1 JJAF CC(C)Oc1ccc(Br)cc1[C@@H](C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1857747515 LGCDXZYIUIWQGO-GFCCVEGCSA-N 475.792 4.639 0 1 JJAF CCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(=N)N)cc1)c1ccc(OCc2ccccc2)cc1 1911572229 WXYMFFRLKGQXJW-MHZLTWQESA-N 486.616 4.604 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 2356343895 WMPQMBUXZHMEFZ-NAOGOCSLSA-N 459.675 4.821 0 1 JJAF COc1c(O)ccc(CCC(=O)C[C@@H](O)C[C@H](C)CCCO)c1-c1ccc2ccc(O)cc2c1 2356350584 FOIYSKTWXTYADC-CJAUYULYSA-N 466.574 4.978 0 1 JJAF CC(=O)O[C@@H]1C[C@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@H]3OC(=O)C[C@@H](C)[C@H]3[C@@]12C 2356631885 RPOZCCBNIDBVCM-UOECQGKUSA-N 458.639 4.890 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@@H](C)C=C[C@@H](C)C(C)C 2356868931 XGCBEJNSJGKYKN-QTPPQXBZSA-N 490.725 4.974 0 1 JJAF C[C@@H](COc1ccc(S(C)(=O)=O)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198904990 CZHSXACCGZHIRD-HSZRJFAPSA-N 493.669 4.753 0 3 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 4052204 SLVDJWWWYSQFMU-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4080364 HYPFQVGUHLVIJF-ZEQKJWHPSA-N 494.975 4.817 0 1 JJAF CS(=O)(=O)N[C@@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1 13471182 KKNFPZSPEHSKQU-HXUWFJFHSA-N 474.504 4.641 0 1 JJAF CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C 13472284 LQRPBFZBKSJNDR-GOTSBHOMSA-N 499.677 4.551 0 1 JJAF C[C@@H](Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 35850622 VHPWHKHEMDSMHE-CYBMUJFWSA-N 481.355 4.655 0 1 JJAF CC(C)CNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(CO)cc1 36376231 HKHRWUPYSUVKLN-WNJJXGMVSA-N 456.586 4.606 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1 40915513 UYYADWCAQONHOS-INIZCTEOSA-N 491.419 4.930 0 1 JJAF c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)nc1 45364052 FQSGYUOFFSDKSZ-UHFFFAOYSA-N 450.546 4.502 0 1 JJAF COc1ccc([C@@]23Cc4cc(OC)c(OC)cc4[C@@H](O2)c2c(c4ccccc4oc2=O)O3)cc1 66156394 VPTKUWKFOTWBTN-XNMGPUDCSA-N 458.466 4.726 0 1 JJAF CCCCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069173 FPBYGZBUDDAMCF-NRFANRHFSA-N 452.576 4.511 0 1 JJAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82213416 RFSDYKYYIFGZCC-BJKOFHAPSA-N 484.637 4.700 0 1 JJAF COCCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2cccc(C)c2)n1 82216712 SBEGSGSNSWQCAT-UHFFFAOYSA-N 458.484 4.849 0 1 JJAF O=C(CCc1ccccc1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1 95602126 PRAOKYABXUCOGD-UHFFFAOYSA-N 485.612 4.537 0 1 JJAF COC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1 96172210 HZHLZIOLDTVIBJ-UHFFFAOYSA-N 493.510 4.867 0 1 JJAF COc1ccc(OC)c(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2)c1 100705348 FEZFEBSQWRHLFC-UHFFFAOYSA-N 486.553 4.979 0 1 JJAF O=c1[nH]c2ccccc2n1C1CCN(C2C[C@H]3CC[C@H](C2)N3Cc2ccccc2Cl)CC1 101653825 ZYBNHROMRPCBTA-NHCUHLMSSA-N 451.014 4.816 0 1 JJAF CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ncnc4sccc34)n[nH]c2C1(C)C)c1ccccc1 115988852 XXKGDIQXCWLQED-GOSISDBHSA-N 477.594 4.648 0 1 JJAF CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 200501356 ZRSJURIJKPFLHO-UHFFFAOYSA-N 499.015 4.843 0 1 JJAF Cc1cn(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c12 200929693 JHYBTTWADJHRHW-UHFFFAOYSA-N 467.577 4.834 0 1 JJAF COc1ccccc1NC(=O)c1c(Sc2ccc([N+](=O)[O-])cc2)cccc1N1CCOCC1 205717624 ZOPCLVKZUANBTH-UHFFFAOYSA-N 465.531 4.844 0 1 JJAF COc1cc(OCc2csc(-c3cnco3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205722038 FRZGXEFPIGPPJK-UHFFFAOYSA-N 481.515 4.912 0 1 JJAF Cc1nc(C)c(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)s1 219181573 KJYCSDWAIHUDNJ-VIFPVBQESA-N 455.893 4.735 0 1 JJAF O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccc(Cl)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1 221486280 GFIYQNNOGFHAOF-GRSHGNNSSA-N 456.889 4.768 0 1 JJAF COc1ccc(NC(=O)c2nc(-c3ccccc3)oc2Cc2ccc(OP(=O)(O)O)cc2)cc1 230816495 MMJQKKUOMPCJBO-UHFFFAOYSA-N 480.413 4.665 0 1 JJAF CC(C)(O)[C@H]1CC[C@](C)([C@H]2C(=O)C[C@]3(CO)[C@@H]2CC[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255272044 URTSDDUMBSIFEE-DWEDKYJCSA-N 490.725 4.892 0 1 JJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 299874205 AZHFOVVEIJCXGX-PGKGLWPVSA-N 491.968 4.849 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc2c(c1)OCCO2 586949968 JVYDOGWDHYTRHB-UHFFFAOYSA-N 477.329 4.504 0 1 JJAF COc1cncc2[nH]c(-c3ccc(NS(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)cc3)nc12 586951552 YEMHJUVQJFBORS-UHFFFAOYSA-N 450.564 4.976 0 1 JJAF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586982517 LITSLENIJNTKAP-INIZCTEOSA-N 464.429 4.948 0 1 JJAF Cc1ccc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 587009908 CYSWIIJJVJGJEL-CHFCKMNRSA-N 475.974 4.896 0 1 JJAF COc1nccc2nc([C@@H]3C[C@H](Oc4ccc(F)c(Cl)c4)CN3C(=O)OC(C)(C)C)[nH]c12 587142173 MIWXEBOLPNKKRT-GUYCJALGSA-N 462.909 4.889 0 1 JJAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(Br)ccc(Br)c2[nH]1 587173903 AIHCHYXINCOOOQ-ZDUSSCGKSA-N 452.125 4.951 0 1 JJAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369229 FRGZXQGVEGYJGO-AZGAKELHSA-N 483.561 4.884 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCN1CCN(c3ccccn3)CC1)(c1ccc(F)cc1)O2 587384839 PLMJVECWIVEARG-MUUNZHRXSA-N 474.580 4.574 0 1 JJAF COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2[nH]cc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c12 587395686 FTWOAAGWDMOSJM-HXUWFJFHSA-N 465.506 4.899 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccccn1)(c1cc(Br)ccc1N)CC2=O 587458000 PAEMDQKWHHOKME-QHCPKHFHSA-N 453.336 4.993 0 1 JJAF CCCc1c(O)ccc2c1OC(c1ccc(OC)cc1O)(c1ccc(OC)cc1O)CC2=O 587475648 BTKOXJGSMYGSHY-UHFFFAOYSA-N 450.487 4.682 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cnn1[C@@H]1CCCCO1 587540417 OJCVCAQIYRGFPZ-NPPFBWRTSA-N 471.307 4.753 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)cc2C(=O)O)N1 587740569 YNLUAKGIEOJVNG-BCTVWOGZSA-N 490.110 4.515 0 1 JJAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587769916 HAXSARHVFQWKFS-UQDCGMOVSA-N 456.359 4.506 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(O[C@H](C)C(=O)O)cc2)N1 587795007 PXMGXKLZIPWRKR-XDEPDNQISA-N 450.348 4.822 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1COc1ccc(CC(=O)O)cc12 587833686 HKDKGFUATHHCSG-PWECECGKSA-N 482.349 4.934 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@]4(C)c4ccccc4OC)[nH]c3c2)cc1 587932784 RDSYSSVNWIYDLA-NBGIEHNGSA-N 463.559 4.826 0 1 JJAF COc1cccc([C@H](C)Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587932866 WMSAHKOLTCLHBJ-OAQYLSRUSA-N 497.643 4.917 0 1 JJAF O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccccc1OC(F)(F)F 653856987 FRNNITVSNZGHOC-KWLZBDKBSA-N 491.598 4.990 0 1 JJAF COc1cc2c(cc1OC)[C@]1(C[C@H]2NC(=O)c2ccc(C)cc2)NCCc2ccc(F)c(C)c21 962300197 PIQBHXBQMSSUKI-LXFBAYGMSA-N 460.549 4.724 0 1 JJAF Cc1ccc([C@]2(c3ccccc3Br)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1F 962923163 QEKGTJDOQWXAPN-NZQKXSOJSA-N 458.302 4.927 0 1 JJAF O=C(O)CCCCC[C@@]1(c2ccccc2C(F)(F)F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962925551 VTTYGKRQGQXGFX-SIKLNZKXSA-N 453.432 4.722 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(N1)c1ccccc1-c1nnc(-c3ccccc3)cc12 962968624 CYLYTGIOFOITJT-HFZDXXHNSA-N 475.882 4.946 0 1 JJAF CCc1ccc([C@]2(CCCCC(=O)O)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963143092 MENUHSCXGWBZFT-UQBPGWFLSA-N 488.606 4.841 0 1 JJAF Cc1ccc([C@]2(c3ccc(F)c(F)c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)nc1 963155321 YCZIUBFLWJODPB-HOYKHHGWSA-N 487.528 4.663 0 1 JJAF CC(=O)OC[C@H]1CN(c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3ccccc3)c2)CCO1 1772577809 YBKBVJKPGKIPED-OAQYLSRUSA-N 472.467 4.674 0 1 JJAF C(=C/c1ccccc1)\CN1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1772586554 YHLLCAIBRDSQHW-GXDHUFHOSA-N 478.644 4.574 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(CCOC)CCOC)cc3)ncc2Cl)c1 1772634045 UZAPULSXLGURKM-UHFFFAOYSA-N 496.999 4.841 0 1 JJAF COc1cccc(OC)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1 1857535399 QJOFDCPPSOFEQD-UHFFFAOYSA-N 489.475 4.803 0 1 JJAF COc1ccc(-c2c(Nc3cnn[nH]3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857596172 PMIWRYGFIJWHJB-UHFFFAOYSA-N 475.512 4.894 0 1 JJAF O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1)Nc1cccc(Br)c1 1857610655 WOUPMUSDKSWYFN-CSKARUKUSA-N 476.334 4.858 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(CCc3ccccc3)CC2)cc1 1857656984 LDNAUFXJEBUMGM-UHFFFAOYSA-N 490.698 4.900 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CC5CCCCC5)N4C3)[C@H]2[C@@H]1C 2356304909 HJXUJLZGVFLNMQ-RMVDUVSASA-N 481.633 4.966 0 1 JJAF C[C@H](CCCCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356345492 SJIIOKVLMUJXBB-DRSPEVCKSA-N 474.679 4.935 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccsc2)c1 768942 JOFBLRJODYIISC-FYYLOGMGSA-N 470.978 4.869 0 1 JJAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(OCCc2ccc(O)cc2)(c2ccccc2)c2ccccc2)n1 13799606 VWXMUZZYWKEWJY-SANMLTNESA-N 484.552 4.834 0 1 JJAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N12 15954797 HJMFINACOGULHD-KCWPFWIISA-N 485.971 4.715 0 1 JJAF biogenic CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 16042454 RKLSJGONYGJCGE-SPLOXXLWSA-N 455.507 4.800 0 1 JJAF biogenic CCCC[C@@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)NCC(=O)O)cc3OC)c2c1 26500574 IKGUUVILAHJQPG-GOSISDBHSA-N 479.577 4.668 0 1 JJAF O=C(COc1ccc(C(=O)O)cc1)COc1ccc(S(=O)(=O)CCCCCc2ccccc2)cc1 27186500 NALUGGRDJMWBNK-UHFFFAOYSA-N 496.581 4.598 0 1 JJAF O=c1[nH]c(SCCCCCCCS(=O)(=O)c2ccc(Cl)cc2)ncc1Cc1cccnc1 27313124 LQTXPSPTUUKWBO-UHFFFAOYSA-N 492.066 4.926 0 1 JJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(=O)NCc1ccncc1)(C3)C2 28882179 ACTSGYPIYRZKBB-NIWPHFMXSA-N 482.024 4.520 0 1 JJAF Cc1ccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1 28976496 LWHPJSYHXUBMMH-MUUNZHRXSA-N 492.579 4.868 0 1 JJAF Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 29048957 MDHJZTYSOIXDLA-UHFFFAOYSA-N 455.444 4.966 0 1 JJAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1 40933851 BNJKKTXCOINHEU-QGZVFWFLSA-N 485.547 4.734 0 1 JJAF O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(-c2nc3cc(F)c(F)cc3[nH]2)s1 45230061 YXFZPZYMBAWFDL-UHFFFAOYSA-N 452.530 4.964 0 1 JJAF COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc(OC)c1OC 84670684 OGOQRXKVROIYIP-UHFFFAOYSA-N 483.908 4.580 0 1 JJAF O=C(Nc1ccc(OCCOCCOCC(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2 84671302 GNJXVRHAHFTRGG-UHFFFAOYSA-N 456.505 4.751 0 1 JJAF COc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)cc1 95873976 SORQUOGGBYJUHP-KCHLEUMXSA-N 474.576 4.566 0 1 JJAF CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272206 KZESEGKEDXLFKR-BWKNWUBXSA-N 477.432 4.894 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NC1CCCCC1 100705799 WNNHZQRHGUIBNA-UHFFFAOYSA-N 450.539 4.911 0 1 JJAF CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCCCCO)cc2ccccc21 101633491 ZPRIOTLMMDLXMI-DNQXCXABSA-N 467.654 4.641 0 1 JJAF C[C@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1cc(Cl)sc1CNc1nccs1 103298619 ZVNLLOHRIKJHDH-VIFPVBQESA-N 489.431 4.659 0 1 JJAF CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267781 RXBICYQKAFJEML-SXOMAYOGSA-N 464.654 4.607 0 1 JJAF COCCn1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Nc1cc(C(F)(F)F)ccc1F 141310394 KEUUFBMIEKZMNE-UHFFFAOYSA-N 490.461 4.996 0 1 JJAF CC[C@H](C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1)C(=O)OC 145586215 KSXZQYMHKLSFBS-LVWPNOBMSA-N 481.574 4.714 0 1 JJAF C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1O[C@H]1CCOC1 203734598 NJCWWWBIFLBHDO-NRFANRHFSA-N 483.528 4.640 0 1 JJAF Cc1ccccc1CCC(=O)N1CCc2ncsc2[C@@H]1c1cc(Cl)ccc1OCC(=O)O 206905212 RFFWGLQAXRSTJY-QHCPKHFHSA-N 470.978 4.675 0 1 JJAF OCCN1CCN(CCCOc2ccc([C@@H]3O[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 253656779 YNRIPWIHEKLVNG-BKHFGAQXSA-N 488.628 4.593 0 1 JJAF Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1 257874597 OHIUQAZROSYCMC-CALCHBBNSA-N 499.489 4.776 0 1 JJAF investigational COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3c2ccc2ccccc23)n1 473116566 XAUYQPVXHORZET-UHFFFAOYSA-N 489.329 4.955 0 1 JJAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)cc1 586946281 ITJXTZOIBVIXLM-ZDUSSCGKSA-N 493.429 4.725 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(OCc3ccccc3)c2[nH]1 586947247 ZZXPEFNLBAAZPS-FQEVSTJZSA-N 477.586 4.575 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(F)cnc(Br)c3[nH]2)CC1 587091399 JPWSSADAHMTAAG-UHFFFAOYSA-N 497.287 4.665 0 1 JJAF CC1(C)C(=O)Nc2ccc([C@]3(CCC(=O)O)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc21 587346212 HZDBPQVWOWARID-YWEHKCAJSA-N 489.499 4.880 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3(CCC(C)CC3)Oc3cc(OCC(=O)O)ccc31)O2 587409136 PXANRPHQLGHBDF-IQUYEFFSSA-N 451.519 4.633 0 1 JJAF COc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OC 587541823 VXXALKLYNOXCCC-PGRDOPGGSA-N 457.276 4.875 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542787 BDNNQWKWHBYJNJ-CVDCTZTESA-N 458.388 4.831 0 1 JJAF CCOC(=O)C[C@]1(Cc2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544594 FOAQOTGQZFFWAD-RDGATRHJSA-N 452.890 4.942 0 1 JJAF CCOC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715772 SKHYLGIIOGBOAE-JEOXALJRSA-N 460.265 4.948 0 1 JJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc21 587731042 JTLPSKMKRNFKAY-IPQOISQHSA-N 463.322 4.704 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)N2CCN(Cc3ccccc3)CC2)N1 587765539 JVIWGDDKKBKXBE-UZUQRXQVSA-N 460.435 4.760 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc3ccccc3c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809991 SNTBBEDWIDNDLS-SHACYNPGSA-N 470.338 4.917 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cccc(O)c1C2=O 587835126 VCYINWSRZBHORA-OIRASMEMSA-N 468.322 4.678 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587838376 CBXATPOPGDSYHU-QRQCRPRQSA-N 477.399 4.733 0 1 JJAF C[C@]1(Cc2nsc(NC(=O)c3ccc(F)cc3)n2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962700767 KJXIOPQLCNLHRU-OSPHWJPCSA-N 486.613 4.890 0 1 JJAF O=C(O)C1=C[C@@]2(C(OCc3ccccc3F)=CO1)c1ccsc1CCN2Cc1ccco1 962720279 ZRIFXUASHFUIAX-DEOSSOPVSA-N 453.491 4.791 0 1 JJAF O=C(O)c1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1F 963019642 PHRJEZVZXNNEOJ-GMAHTHKFSA-N 492.890 4.900 0 1 JJAF Cc1cccc2c1[C@@]1(CC2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963072015 NKFXYJHHFKGWOJ-VPYPWEPUSA-N 476.573 4.664 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12CCc1c2ccc(Cl)c1Cl 963136062 DCFHRUJJOOSOJI-JLTOFOAXSA-N 455.363 4.886 0 1 JJAF Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc(O)c2sccc2n1 1857593997 ZEOBTFZSWSYYJQ-UHFFFAOYSA-N 476.587 4.521 0 1 JJAF COc1ccccc1CNC(=O)Nc1nc([C@H](N)Cc2ccc(C(F)(F)F)cc2)cs1 1857615095 VUUPQBXCIAHKSJ-MRXNPFEDSA-N 450.486 4.735 0 1 JJAF O=c1c(C=Cc2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@H]2CN(S(=O)(=O)c2cccs2)C1 2356319637 SVJXAHHLGRTFFZ-HKUYNNGSSA-N 473.019 4.542 0 1 JJAF CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@]12C 2356397308 MJRPNDYSGLAIAO-LHIWKDGUSA-N 466.574 4.708 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)C[C@@H](O)[C@H](C)CC=C1 2356751536 PXFQCMVJCUZHDH-DBICXWQESA-N 475.651 4.796 0 1 JJAF CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1C(=O)[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C 2356839234 LRZBMBDXOXMDLJ-CXRPVIIGSA-N 490.725 4.650 0 1 JJAF COC(=O)[C@]12C=C3CC(c4ccc(C(F)(F)F)cc4)=C3C(=O)N1Cc1[nH]c3ccccc3c1C2 96018513 RSNHTVCEZDWDEM-RUZDIDTESA-N 464.443 4.781 0 3 JJAF COc1cc2c([C@@H](OC(=O)c3ccccc3)c3ccc4c(c3)OCO4)nccc2c(OC)c1OC 1619621 OPPNSDQUATTZJH-DEOSSOPVSA-N 473.481 4.936 0 1 JJAF CCCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1OCC 2840316 CFXAXYQADOZYKH-XZOQPEGZSA-N 465.502 4.520 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCc1ccccc1N 4080437 HASMQKPENNCQSE-XZOQPEGZSA-N 469.582 4.625 0 1 JJAF COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCCC/C(S)=N/1 13559808 CLRGUVWJZSHFDZ-KRWDZBQOSA-N 483.652 4.713 0 1 JJAF CCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832354 ASWSXBZILNVDRW-UHFFFAOYSA-N 481.560 4.698 0 1 JJAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3cc4ccccc4s3)ccc2=O)cc1 25225092 FGMPJNVIQJGACG-XLIONFOSSA-N 456.567 4.998 0 1 JJAF biogenic Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)C)oc4cc3CC2)n1C 29127511 GKDLNLYIGUXYSK-UHFFFAOYSA-N 466.611 4.626 0 1 JJAF O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OCc3ccccn3)ccc2-1 40392826 XAEWMTBGJIPPHH-UHFFFAOYSA-N 475.548 4.770 0 1 JJAF COc1ccc(-c2nnc3c(n2)c(-c2cc(OC)c(OC)c(OC)c2)nn3-c2ccc(OC)cc2)cc1 40406248 DWQWDGVVGBQAEA-UHFFFAOYSA-N 499.527 4.588 0 1 JJAF O=C(Nc1ccccc1I)Nc1cccn(Cc2ccccc2Cl)c1=O 64527150 DSHUDRBWLIHHQL-UHFFFAOYSA-N 479.705 4.799 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NOC[C@H]3[C@@H](O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1 68205909 NKUHIYVIEOLYJK-LTNTZKFNSA-N 478.980 4.768 0 1 JJAF COCCNC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc(-c2ccccc2)cc1 82154504 ZNGGUGVFMGXBMS-UHFFFAOYSA-N 482.584 4.850 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82219229 VMJMTTDZRGGGHQ-QLBJFCOMSA-N 487.600 4.854 0 1 JJAF O=c1c(O)c(Oc2ccccc2-c2ccc(CNc3nc(C(F)(F)F)nc4c3CCCC4)cc2)c1=O 95563417 UNNVPYNADHXGLX-UHFFFAOYSA-N 495.457 4.747 0 1 JJAF C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Nc2ccncc2)cc1)c1ccccc1 95588749 NVODDHMKDFAEBQ-MXUAVAHLSA-N 480.612 4.878 0 1 JJAF Cn1cc(-c2cc(F)c(CN3C(=O)[C@@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1 95589712 CMVXNNZGYVFEBD-HHHXNRCGSA-N 462.544 4.798 0 1 JJAF COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC3CCCC3)cs2)cc1OC 95755311 OJUHJIJXTYONBF-SFHVURJKSA-N 499.677 4.978 0 1 JJAF CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2cccc(O)c2)cc1 96909600 MBNIUDYLWDAQIX-RBTNQOKQSA-N 489.616 4.855 0 1 JJAF CCCC1(CCC)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 100361807 DWBYVCQMWSZSHP-LJQANCHMSA-N 475.611 4.813 0 1 JJAF O=C(COc1cccc(Cl)c1)N[C@H]1[C@@H]2CN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)C[C@@H]21 101172189 JPBYUWGZWBLOSD-FIDNPTQWSA-N 489.925 4.775 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 103189289 OEDHAUGPJJJECU-UHFFFAOYSA-N 499.514 4.970 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)nc4)cc23)c1F 113518463 FROWLXOHEQGOER-UHFFFAOYSA-N 470.501 4.594 0 1 JJAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](c2ccccc2)OCC(N)=N1 169148633 PURLBWRUJVTQEN-URXFXBBRSA-N 452.917 4.860 0 1 JJAF O=C(N[C@H](CO)c1ccccc1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1 169710655 KUKDJVBWUMZYNX-FYYLOGMGSA-N 473.554 4.860 0 1 JJAF COc1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1OCCN1CCC(N2CCCC2)CC1 206902463 BIGCOABBXFNHMR-FLIBITNWSA-N 484.040 4.940 0 1 JJAF Cn1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)c(N)c2)c2ccc(=N)cc1-2 377848950 YTQMOJWOSVYWIX-UHFFFAOYSA-O 490.591 4.756 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)cnc3[nH]2)C[C@H](C)O1 586967768 DKRDLZHPXWFYMA-STQMWFEESA-N 485.411 4.570 0 1 JJAF COC(=O)c1cc2[nH]c(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)nc2cc1OC 587053188 BAMBANBYHJKYMZ-UHFFFAOYSA-N 458.301 4.542 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587106338 ABQQBNKHPLLFRE-NSHDSACASA-N 465.284 4.809 0 1 JJAF Cc1ccc(Cn2cc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc(Br)c2=O)cc1 587374321 WGWBFIYWEZNQHV-OAQYLSRUSA-N 453.336 4.565 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc2c(I)n[nH]c12 587571989 SZRNGQQDVRPXQW-JXFKEZNVSA-N 484.249 4.576 0 1 JJAF O=C(Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21)NCc1ccco1 587577409 NIOSZUFIOPMSFI-LITSAYRRSA-N 494.503 4.959 0 1 JJAF O=C(O)c1cccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606235 DCXGDWFCLJKYOQ-LXFBAYGMSA-N 464.429 4.540 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1(c2ccccc2)CCC2(CC1)OCCO2 587611504 SFODWQSTENGNJX-BVAGGSTKSA-N 458.510 4.978 0 1 JJAF CCOC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccccc1Br 587621630 YAAMUMMMOKLBLM-UHFFFAOYSA-N 491.139 4.977 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3c(F)cc(C(=O)N(C)C)cc3F)c(=O)c3ccccc23)c(O)c1 587667584 PJYIWMRIHRLALQ-UHFFFAOYSA-N 492.526 4.585 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)cc3nc(N)oc23)N1 587688581 YKPNNYDEDVTMAW-NTCNTBNZSA-N 469.152 4.872 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587724001 DEYOMBUANLMGKT-LAJNKCICSA-N 454.311 4.769 0 1 JJAF COc1ccc(CN2C(=O)C[C@@]3(C=C2C)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1OC 587762389 YHWNJEOSWWTJPQ-JBEBIEQOSA-N 489.385 4.671 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587799543 ZXFABKQYFWKVKT-GIPWTMENSA-N 475.314 4.785 0 1 JJAF Cc1nc(C(=O)O)c([C@@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587850233 CZUIPJYAFQCWNX-ZRNGKTOUSA-N 467.385 4.939 0 1 JJAF COc1ccc(CCCc2nc3c(Br)cnc(Br)c3[nH]2)c(OC)c1 587928558 KAPOFDWKYIZBPM-UHFFFAOYSA-N 455.150 4.675 0 1 JJAF COc1cccc([C@]2([C@H]3CC[C@@H](C(=O)O)CC3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962632099 ORIXJGDCOOCIBK-FWEMJZNTSA-N 453.579 4.723 0 1 JJAF 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C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(C(=O)O)[C@@H](O)CC[C@]43C)[C@@H]2[C@@]1(C)O 2356726954 BQILHYQVNXEPJB-ZINMUJRJSA-N 488.665 4.879 0 1 JJAF CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C=C[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O 2356754915 SLQVIHUQICCVQY-BDUWWWMKSA-N 498.582 4.981 0 1 JJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO 2356775245 JNMZYUSSPYVEHM-JGRLSXHCSA-N 450.704 4.773 0 1 JJAF CCCCCCN1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1 61923965 HXQQUANZDAIJCG-ZONZVBGPSA-N 476.621 4.873 0 3 JJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(OC)cc21 206033048 YYFNNNXEGQQYQJ-NRFANRHFSA-N 458.436 4.828 0 3 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c1 767515 SJDVGNXIXKLARW-RPLLCQBOSA-N 474.557 4.553 0 1 JJAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 770627 QRHDJDQFJDVQFQ-QHCPKHFHSA-N 467.585 4.938 0 1 JJAF CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(N)=O)c1C 4177343 JUHVNXRGCGJCMU-UHFFFAOYSA-N 459.527 4.800 0 1 JJAF O=C(NCCCN1CCCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4205989 XTBFVMRAFGPVGO-RBBKRZOGSA-N 464.368 4.826 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208363 ZYAGHAFPUISIBN-FRIZENJKSA-N 453.341 4.748 0 1 JJAF COc1ccc2c(c1)[C@H](NC(=O)CCCCCN1CCN(c3ccccc3OC)CC1)CCC2 13586521 LNUFHAXUDNBNLD-RUZDIDTESA-N 465.638 4.580 0 1 JJAF CCc1c(C(=O)NCCCn2ccnc2)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 13602542 OKXGEMMGHMUBFJ-UHFFFAOYSA-N 474.512 4.594 0 1 JJAF CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)C)c3ccccc32)cc1 13758051 GSXPIBHUQALRBD-VWLOTQADSA-N 470.573 4.941 0 1 JJAF O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@](O)(c1ccccc1)C1CCC1 22940438 BRIURWBWLIXZDG-PMERELPUSA-N 454.614 4.651 0 1 JJAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2cccc3ccccc23)ccc1O 26835620 BXVUSXZDBIYIGC-SQHAQQRYSA-N 476.598 4.524 0 1 JJAF CN(CCc1ccccc1)C(=O)Cc1ccc(OCCCCOc2ccc(CC(=O)O)cc2)cc1 28712393 SWQGZTQCRRDOMA-UHFFFAOYSA-N 475.585 4.795 0 1 JJAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NCc3ccc5c(c3)NCCS5)C4)c2c1 28817442 COIJLVFHCBHJQD-LJQANCHMSA-N 457.603 4.594 0 1 JJAF CCN1C(=O)COc2ccc(CC3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21 28954154 AVSPJTOPUUMEGQ-UHFFFAOYSA-N 459.590 4.622 0 1 JJAF Clc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2 64448652 OVDUYMDKXHUHFR-UHFFFAOYSA-N 474.952 4.530 0 1 JJAF COC(=O)N1C(c2ccc(C(F)(F)F)cc2)=NN=C(c2ccc(C(F)(F)F)cc2)N1C(=O)OC 71257170 VCQGGOASAQEFNK-UHFFFAOYSA-N 488.344 4.898 0 1 JJAF COc1cc(-c2nc(NCc3cccc(Cl)c3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143729 UGQXBVZYZZWILP-UHFFFAOYSA-N 482.968 4.671 0 1 JJAF CCOC(=O)c1ccc(/C=C/[C@H]2CN3CC[C@@H]2C[C@@H]3[C@H](O)c2ccnc3ccc(OC)cc23)cc1 84596714 TWMQLJGHZRZWDZ-DGCBJXDASA-N 472.585 4.877 0 1 JJAF CN(C(=O)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)C1CCCCCC1 84633539 VEJSLZJJNUWHDU-UHFFFAOYSA-N 475.998 4.871 0 1 JJAF CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1 84688201 JHHVNLCFGIWCNQ-UHFFFAOYSA-N 467.595 4.596 0 1 JJAF CCN1CCC[C@H]2[C@@H](C[C@@H]3CC[C@@]4(O)[C@H](C[C@@H]5C[C@@H](C)C[C@H]6[C@@H]5C[C@@H]4CN6C)N3)C[C@H](C)C[C@H]21 95918968 UVNAIYWPELBJEE-LXRGTYLDSA-N 471.774 4.761 0 1 JJAF biogenic,in-vitro N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C1CCCCC1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167918 ZRLFGLXXRKHVKQ-UKILVPOCSA-N 482.521 4.653 0 1 JJAF Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1 114603448 OFJQZOJUBWFTCD-UHFFFAOYSA-N 458.027 4.978 0 1 JJAF CN1CCC(CCCOc2cccc(CC(=O)Nc3nc(-c4ccncc4)cs3)c2)CC1 145531114 JZOJZTZEIXHSQT-UHFFFAOYSA-N 450.608 4.887 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)cc1F 220382379 IVDZLWAENNVXGL-FQEVSTJZSA-N 495.885 4.551 0 1 JJAF Oc1ccc([C@@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@@H]4O)cc1 257472823 LHUHHURKGTUZHU-COMWGTSQSA-N 470.477 4.659 0 1 JJAF Cc1cc(Br)cc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc12 587000737 UBSGRYIMFOYXRU-UHFFFAOYSA-N 450.086 4.875 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C\c5ccsc5)[nH]c4c3)cc2)CC1 587024730 BDUABNGGQGGPSG-WTKPLQERSA-N 457.603 4.795 0 1 JJAF O=C(Nc1sc2c(c1-c1nc3cc(-n4cnnn4)ccc3[nH]1)CCC2)c1ccccc1Cl 587030874 MARCJRVHAULDAL-UHFFFAOYSA-N 461.938 4.662 0 1 JJAF COc1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1Cl 587108810 WSLIOSODRZHBGE-HNNXBMFYSA-N 459.877 4.770 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)[nH]c2c1 587143692 DTAGOKVEOCDDSX-UHFFFAOYSA-N 481.549 4.687 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(F)c(C)c4[nH]2)cn3C2CC2)CC1 587173131 QNBQGEAUJGNPFQ-UHFFFAOYSA-N 463.532 4.608 0 1 JJAF Cc1cc2[nH]c([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c(C)n1 587204887 UHWASEVTYMXOJD-QFIPXVFZSA-N 458.518 4.676 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccnc(Br)c2[nH]1 587221178 VLEVGUUNVKQTNB-INIZCTEOSA-N 489.370 4.810 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@](F)([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587339282 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MQZJFZKMNWJRBR-QKVFXAPYSA-N 451.876 4.656 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CCc1c2ccc(Cl)c1Cl 963136064 DCFHRUJJOOSOJI-VBKZILBWSA-N 455.363 4.886 0 1 JJAF COc1ccc2c(c1)OCC[C@@H]2[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963140981 JANBYVCHWGEOQC-CCLHPLFOSA-N 474.557 4.601 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2coc(-c3cccc(Cl)c3)n2)c2scnc2C[C@@H]1C(=O)O 963151400 WQMZPOUDSZBPFK-CVEARBPZSA-N 461.927 4.787 0 1 JJAF Cc1c(O)ccc2c1[C@@]1(CC[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]31C)N[C@H](C(=O)O)C2 963491403 NITGKWAVLWCMKV-MFNWHDRHSA-N 465.634 4.819 0 1 JJAF Cc1c(O)ccc2c1[C@](C(=O)c1ccc(Cl)cc1)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963505683 COLUFEXYUQVNOY-CYFREDJKSA-N 456.325 4.733 0 1 JJAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)[C@@H](F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772577197 ZINNJNWQBUSWGG-NZSAHSFTSA-N 454.876 4.580 0 1 JJAF C[C@H](NC(=O)c1ccno1)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772636751 ZFCBKTUXWASKQQ-HTAPYJJXSA-N 467.516 4.758 0 1 JJAF N=c1[nH]n(-c2ccc3c[nH]nc3c2)c2cc(-c3ccnn3Cc3ccc(Cl)cc3Cl)cnc12 1857583707 ZTSBSKOYWGNDHO-UHFFFAOYSA-N 475.343 4.928 0 1 JJAF CC1(OC(=O)N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)C3)CC1 1857758121 NFNDFUAOQAABKI-UHFFFAOYSA-N 453.576 4.570 0 1 JJAF CC(C)(C)C(=O)N1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1 102018065 BCJIWVWKQAZSNP-PXDATVDWSA-N 461.606 4.952 0 3 JJAF CN(C)C(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 760614 LOTDEFLZMMOEPI-LADGPHEKSA-N 464.606 4.631 0 1 JJAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NCCC(C)C)cc1 774428 QMNUEZAOJDDMSC-UHFFFAOYSA-N 454.523 4.819 0 1 JJAF O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789669 LBJSDOVEELWJKU-RPBOFIJWSA-N 493.623 4.583 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 1850916 QZSFSYGREKEVBP-RPWUZVMVSA-N 470.481 4.620 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OCC)cc2)cc1 4052424 LGLNAHPWKJUZRD-BDYUSTAISA-N 458.558 4.935 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2OC)cc1OC 4211839 HRGJQAGMWLSJKK-AOYPEHQESA-N 494.975 4.817 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296334 NREMVJOENXUZKW-IRLDBZIGSA-N 464.368 4.826 0 1 JJAF COc1ccc2cc3cc(C(=O)NCCCN4CCN(c5ccccc5F)CC4)sc3nc2c1 9561527 LDJYPYGKFWYFJR-UHFFFAOYSA-N 478.593 4.539 0 1 JJAF CCCC(=O)CCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 13380080 HFJKZYHZEZUCHN-AREMUKBSSA-N 480.782 4.769 0 1 JJAF biogenic CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)cc1 13470123 DOGQLFXXFWGBFW-QPVYNBJUSA-N 494.632 4.994 0 1 JJAF CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12 13607584 XHCMMJPZXZJLCC-MRXNPFEDSA-N 453.486 4.504 0 1 JJAF COc1cc(NC(=O)C2CCCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 13756905 WBQWTTNQBIPRBR-FQEVSTJZSA-N 470.013 4.872 0 1 JJAF Oc1ccc(CCc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2O)[C@@H]3c2cc(O)cc(O)c2)cc1 15262235 ILEDQUFAIVUAIX-IAPPQJPRSA-N 472.493 4.971 0 1 JJAF biogenic Cc1c(C)c2c(c(C)c1O)[C@@H](CN(C)CCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)C(C)(C)O2 25964865 UQTBFJKRXXWVLC-TUNPGAEXSA-N 496.629 4.907 0 1 JJAF O=P(O)(O)[C@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc12 26006771 FRQBPLBJSVAMMC-RSXGOPAZSA-N 485.484 4.770 0 1 JJAF CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)O 26399642 OYIYBLOVOOUFIW-IBGZPJMESA-N 464.440 4.798 0 1 JJAF CCCCO[C@@H]1Oc2ccc([C@@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O 28562967 SAAVAMVWOQJINW-RCZVLFRGSA-N 483.952 4.633 0 1 JJAF CC1(C)CN2C(N)=N[C@](c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1 45254024 TVENQKPJIUJCEH-XMMPIXPASA-N 483.469 4.851 0 1 JJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccc(O)cc2)C1 73138823 DHVGGWOJZQLBEO-SANMLTNESA-N 458.602 4.876 0 1 JJAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCCCc3ccccc3)c2cc1OC 82129138 BKQWTWZWDRTMOP-UHFFFAOYSA-N 477.609 4.506 0 1 JJAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCc3ccc(C)cc3)c2cc1OC 82130627 WZMCFVQYGGFDBC-HSZRJFAPSA-N 458.562 4.737 0 1 JJAF COc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCN2CCCCC2)cc1 82179435 WRUAAMWEDIBQTI-UHFFFAOYSA-N 474.584 4.782 0 1 JJAF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178578 NKQLSIVCYOQHSU-UZTOHYMASA-N 464.537 4.763 0 1 JJAF CCO/C(O)=C1\C(C)=Nc2nc(SCc3ccc(C(=O)O)cc3)nn2[C@H]1c1cccs1 104116153 YZWVRTTZOLJMOD-PJCCXHTNSA-N 456.549 4.832 0 1 JJAF CSc1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1 113091394 ZKSPNNDLSNUQBM-RUZDIDTESA-N 487.604 4.521 0 1 JJAF CC(C)COc1cc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146406829 JLZUTOBQHBYPQD-AWEZNQCLSA-N 490.519 4.671 0 1 JJAF COc1ccc([C@@]2(c3cccc(NC(=O)c4ncc(Cl)cc4Cl)c3)CSC(N)=N2)cc1 147045736 GMISMHJPBMSIFP-JOCHJYFZSA-N 473.385 4.954 0 1 JJAF O=C(C[C@@H]1C/C=C\CCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169325044 UKJMKJLWGIJYMN-KKNXGINSSA-N 483.008 4.884 0 1 JJAF CCCc1cc2c(n1Cc1ccco1)[C@H](C)[C@@H]1CN(C(=O)c3ccccc3)[C@](C)(C(=O)OC)[C@@H]21 253918590 WFXBEVMUNKOKLH-NMYXQDNZSA-N 460.574 4.987 0 1 JJAF COc1ccc(-c2cnn(C[C@@H]3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)cc1 299858985 UUMBINHAKQRSCW-HXUWFJFHSA-N 496.563 4.854 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299876288 FJWGBHSUWKSFTG-JDPKWCEZSA-N 453.341 4.748 0 1 JJAF O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1c(F)ccc(O)c1F 473150953 NSJGLJWRPZGJSH-UHFFFAOYSA-N 472.494 4.826 0 1 JJAF Cc1ccc2c3c(cc(-c4c(I)cnn4C)nc13)-c1ccccc1C2=O 586998076 XVMNKIYBUQFZQQ-UHFFFAOYSA-N 451.267 4.760 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cnc(C(F)(F)C(F)(F)F)cc2[nH]1 587001190 WYWRSIPKRAKZMT-UHFFFAOYSA-N 476.155 4.854 0 1 JJAF COC(=O)[C@@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)CN1C(=O)OCc1ccccc1 587104208 FDUJVNMHNVYAGN-DEOSSOPVSA-N 478.504 4.683 0 1 JJAF COC(=O)[C@@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321361 JCONUWXFJSIQLU-REWPJTCUSA-N 471.278 4.721 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(OCc2ccccc2)=CO1 587358917 XQPLVUJWPBYUCY-RPLLCQBOSA-N 474.440 4.686 0 1 JJAF COC(=O)c1cccc(OCCOc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)c1 587400194 OTQKXAURWZZJAO-HHHXNRCGSA-N 461.514 4.702 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C[C@@]4(CCN(C(=O)OC(C)(C)C)C4)Oc4ccccc41)[C@@H](C2)C3=O 587442334 IEMXNYJOGQGILO-PIVNMMCNSA-N 463.530 4.500 0 1 JJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1Cc1ccc(Cl)cc1 587548267 PAJUFSSZEIBJDU-OFVILXPXSA-N 461.905 4.871 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587657553 ZLODBKRXCCGWHH-MRXNPFEDSA-N 469.488 4.629 0 1 JJAF COCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587681464 XKVPBXPBCLCJFZ-JEOXALJRSA-N 473.180 5.000 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)(c2cc3ccccc3oc2=O)N1 587741857 PKAWTELHBIXLOF-UWFPCPQLSA-N 457.343 4.548 0 1 JJAF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc2ncccc12 587762097 XECCZHOZWQQQDN-NPMABZOXSA-N 466.358 4.823 0 1 JJAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCC(=O)O 587793546 NNUSVJGJSWHXMA-WHEQGISXSA-N 466.347 4.638 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2n(n1)[C@@H](C(F)(F)C(F)(F)F)C[C@@H](C)N2 587870629 FNDQWUYLSGSFCS-BDJLRTHQSA-N 487.404 4.916 0 1 JJAF FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCC(N5CCCCC5)CC4)nc23)c1 653713041 RKHIZOSYVGSKCD-UHFFFAOYSA-N 473.503 4.517 0 1 JJAF COC(=O)c1ccc([C@@]2(CCC(F)(F)F)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1 962577940 ZJHKXIZACFRRIM-CMJOXMDJSA-N 451.485 4.953 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccccc1OC)(c1ccccc1OC(C)=O)N(C)[C@H](C)C2 962645443 ZRLLRHFSHVHWIW-KWMCUTETSA-N 461.558 4.806 0 1 JJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1OCc1cccnc1 962695988 FBSZTXFTFPFVFT-UGKGYDQZSA-N 476.426 4.515 0 1 JJAF CCOC(=O)CCCCC[C@]1(c2cc(F)ccc2F)NCCc2ccc(C(=O)N(C)C)cc21 962927071 DONWMEIHURBJJK-SANMLTNESA-N 458.549 4.570 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@@]1(c2ccccc2)c2c(F)cccc2C[C@@H]2CCCN21 963112501 TVBVAECEWQCXFQ-KMRXNPHXSA-N 458.533 4.640 0 1 JJAF Cc1c(O)ccc2c1[C@]1(CC[C@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]31C)N[C@H](C(=O)O)C2 963491402 NITGKWAVLWCMKV-HUUOYZMGSA-N 465.634 4.819 0 1 JJAF Cc1ccc2c(C[C@H](N)C(=O)N3CCC4(CC3)CCN4Cc3c[nH]c4ccc(Cl)cc34)c[nH]c2c1 1857630136 DLRIAOQPRBEAGU-DEOSSOPVSA-N 490.051 4.748 0 1 JJAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2ccccc2Cl)C[C@H]1O 2356312863 KITHVWJRPKNFPC-JFJDKTSWSA-N 491.941 4.506 0 1 JJAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356545592 VXBLCLVRWCLEOX-AFAOKXOUSA-N 450.704 4.627 0 1 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)c1OC 4052782 HMBDWVYDCWKNHJ-DHLKQENFSA-N 482.939 4.947 0 1 JJAF CCOC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F 13474044 OUEPAPJLNZFRJB-UHFFFAOYSA-N 470.476 4.780 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccc(C)cc2)C(C(=O)O)C(=O)O)cc1 13756148 OZJVXVMJGBRDIZ-QHCPKHFHSA-N 471.557 4.885 0 1 JJAF COc1cc2c(cc1OCCCCCCNC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O 28570622 UWGVFEIQEGDMFX-FQEVSTJZSA-N 488.588 4.866 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)NCC(C)C)s1 28827388 CRTQUEFRKWZDSB-LIRRHRJNSA-N 466.598 4.502 0 1 JJAF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCC1)c1ccccc1 34804166 ILRUSZMEABXELI-FQEVSTJZSA-N 473.461 4.767 0 1 JJAF CCc1nc(CN2CCN(c3cncc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1 35862406 YUZYLRYHIULMSV-UHFFFAOYSA-N 457.626 4.839 0 1 JJAF CC1(C)C=Cc2c(cc(O[C@@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@H]3O)c3ccc(=O)oc23)O1 39166886 SVNBKSLEKBMPRA-FTJBHMTQSA-N 488.492 4.736 0 1 JJAF endogenous,in-man O=C1O[C@](CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)cc1 42920106 BKVDILYPCYCTER-IUVLWKGXSA-N 462.929 4.777 0 1 JJAF COC(=O)c1ccc2[nH]c(-c3ccc(/C=C\C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 51028154 QXTPFADSKAPCJN-ZROIWOOFSA-N 494.595 4.811 0 1 JJAF COc1c([C@@H]2C[C@H]2c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C 68246914 LYKFFNSXZSUFOZ-LEWJYISDSA-N 466.603 4.991 0 1 JJAF CC(C)(C)C(=O)N1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1 72118971 BCJIWVWKQAZSNP-SQJMNOBHSA-N 461.606 4.952 0 1 JJAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081292 LMBFNCSFRHAMJH-HSZRJFAPSA-N 463.578 4.670 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@@H](C(N)=O)C4)nc3-c3ccc(F)cc3)s2)cc1 82164559 ZYIMUMGFMDAHJJ-GOSISDBHSA-N 489.576 4.784 0 1 JJAF COc1ccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(OC)cc2)cc1 100703938 NGXFTAQIKOFHRU-UHFFFAOYSA-N 486.553 4.979 0 1 JJAF COc1ccc(Br)cc1[C@@H]1C2=C(O)CCCC2=NC(C)=C1C(=O)OC[C@@H]1CCCO1 104047413 RCDOBKVMPAKDPN-BTYIYWSLSA-N 476.367 4.988 0 1 JJAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC 114779208 QAWMQQLOQHCIJW-UHFFFAOYSA-N 489.355 4.526 0 1 JJAF in-vitro CS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1 116368928 SHRUFOHFMSBOSJ-UHFFFAOYSA-N 482.569 4.737 0 1 JJAF NC(=O)c1cccc(-c2c(-c3ccccc3)oc(=O)c3c2nn2c(-c4ccccc4)ccnc32)c1 169324560 UOFLHEQJZGXBMJ-UHFFFAOYSA-N 458.477 4.936 0 1 JJAF O=C1Nc2ncccc2[C@]12Cc1cc3ccc(CN4CCC5(CC4)OCc4ccccc45)nc3cc1C2 169703615 BYSHUMWQWHSPMZ-SSEXGKCCSA-N 488.591 4.640 0 1 JJAF NC(=O)CN[C@@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 253638967 FIYPEZLIXJZQOT-GGPKGHCWSA-N 460.418 4.631 0 1 JJAF CN(c1cccc2ccccc12)S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCC1 299859596 FZGUQQLXVNGHBZ-UHFFFAOYSA-N 481.643 4.527 0 1 JJAF CCCOc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 474609607 RBAOBRNIHDBTOR-HHHXNRCGSA-N 488.628 4.951 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 586929259 UVMMWYRVAAKYIV-UHFFFAOYSA-N 466.529 4.668 0 1 JJAF Cc1cc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2cc1Br 586937121 KOZWWZIYPHZKJO-QGZVFWFLSA-N 456.793 4.963 0 1 JJAF COc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(I)c1 587179883 IHSZJIBQOGYRKG-UHFFFAOYSA-N 469.151 4.892 0 1 JJAF CC1(C)Cc2nc(O)c(C(=O)O)cc2[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345325 IUUMKNRUXNKKJC-HFZDXXHNSA-N 463.461 4.557 0 1 JJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1cccc(Br)c1 587539058 HJLKGPMVAQBXHM-YKSBVNFPSA-N 492.329 4.921 0 1 JJAF CCOC(=O)C[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542503 YKNZQECDWKSHFM-URXFXBBRSA-N 483.314 4.965 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1ccc(I)cc12 587570608 OMVKIYHHJNEUNZ-UGKGYDQZSA-N 486.261 4.636 0 1 JJAF COc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603044 ZPSJLXLRLPUZCD-MXNICDDHSA-N 460.482 4.759 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587683264 OHBJMGJGBOZNLE-VVVCHXIZSA-N 453.153 4.930 0 1 JJAF COC(=O)[C@]1(c2c(Cl)ccc(F)c2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587719723 LQJIFOFSADVZAW-CVJBHZAOSA-N 465.121 4.985 0 1 JJAF Cc1cc(I)cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1N 587736675 BJTZHEABZYDDRN-XTZNXHDOSA-N 489.170 4.881 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587763484 JMQLFIXWCNNERH-ZAMGYDSWSA-N 472.358 4.774 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCCC1 587768142 TTZPBMQXFAINAW-OWJWWREXSA-N 491.401 4.612 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc2ccccc2c(=O)n1CCCOC 587866886 RTLAJWJEVXODLJ-UHFFFAOYSA-N 472.467 4.703 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4CCc5ccc(OC)cc5C4)[nH]c3c2)cc1 587944987 CQTQMMFXPDLJML-KRWDZBQOSA-N 463.559 4.653 0 1 JJAF CNC[C@@H](CO)N1CCN(CCC(c2ccccc2)c2ccccc2)[C@H](CC2CCCCC2)C1 653722501 ZLNBYZIERJDZNC-WDYNHAJCSA-N 463.710 4.746 0 1 JJAF CC(C)(C)OC(=O)N[C@H](C[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F)C(C)(C)C 962700445 JNFCLWLNAYRTFS-BRWVUGGUSA-N 462.484 4.814 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](Cc1cccnc1)(C(C)C)N2C(=O)OC(C)(C)C 962712966 ROBOLMWFPBEIFC-SXOMAYOGSA-N 468.569 4.966 0 1 JJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]21CCCC=C1NNc1ccc2c(c1)OCCO2 962720177 ZVJNJTWRBMZPKS-NIYFSFCBSA-N 467.610 4.840 0 1 JJAF COc1ccc([C@@]2(c3oc4cc(N)ccc4c3C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963027035 LAQABXHSLXHICF-JYRCXFKTSA-N 453.542 4.677 0 1 JJAF COc1cccc2cc3c(nc12)[C@]1(C=C(NN(C)c2ccc(C(F)(F)F)cn2)CCC1)NCC3 963036776 OJTIOSAWFCKHLF-DEOSSOPVSA-N 469.511 4.707 0 1 JJAF O=C1[C@H](Cc2ccccc2)[C@@]2(C=CN1CCc1c[nH]c3ccccc13)NCCc1ccc(O)cc12 963329389 NPHSSEUWXXOJMU-FIBWVYCGSA-N 463.581 4.672 0 1 JJAF C[C@@H](c1ccc(Cl)cc1Cl)n1ncc2ncc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)nc21 1857539745 ALOPIXFEICZXGT-MGPUTAFESA-N 485.419 4.500 0 1 JJAF CCOC(=O)CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857576523 AZMWHWGXPOZQMW-UHFFFAOYSA-N 469.969 4.714 0 1 JJAF O=C(c1cccc(O)c1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857612695 WTWLTYCUPZXDER-QHCPKHFHSA-N 482.502 4.897 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 767911 LMFJLPUGFZEUSE-BDYUSTAISA-N 474.557 4.553 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)ccc1OC 770221 OSWJDADSTQDARM-AOYPEHQESA-N 493.629 4.672 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 771038 CWYDLGXKDQWQOM-DHLKQENFSA-N 480.586 4.615 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 772554 JXSNVOIEHZQQNU-GSLIJJQTSA-N 487.987 4.884 0 1 JJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 786187 ITZBTPKPGPEYGL-RTWAWAEBSA-N 494.510 4.675 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4051902 ODQKFXWYUCWHEG-AGHHOFFYSA-N 487.959 4.697 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)cc(OC)c1 4052990 ZLTUIAABKVGUKS-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4296819 KYNYIVSGQQZZAA-OPHFCASCSA-N 482.939 4.819 0 1 JJAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1OC 15955920 MOQBQHVLRLHDPG-QDPGVEIFSA-N 487.600 4.593 0 1 JJAF biogenic CC(C)(C)[C@H]1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1 28334509 HWLCJLIFLSJKKB-HNNXBMFYSA-N 458.555 4.817 0 1 JJAF CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C 28875147 IVQLACBDAVJVSL-WDNCENIBSA-N 459.590 4.631 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 31490417 GBZWEJDRTZPHRK-GVOMISRNSA-N 481.677 4.804 0 1 JJAF COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1 40892407 YLJKTIPQSOPGEI-UHFFFAOYSA-N 470.920 4.851 0 1 JJAF CCC(=O)O[C@@H]1c2cc3c(c(O)c2-c2c(cc(OC)c(OC)c2OC)C[C@@H](C)[C@H]1C)OCO3 40918617 LBAZNSIFWCBNOL-VJBOLBCHSA-N 458.507 4.636 0 1 JJAF biogenic c1ccc(Cn2nnnc2[C@H](c2ccc(Oc3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 62225154 TWZYVGSVLWFPII-NDEPHWFRSA-N 495.631 4.558 0 1 JJAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)s1)C(=O)O 68267518 JZXJPQBKISKEBV-SFHVURJKSA-N 472.954 4.947 0 1 JJAF O=C(N[C@H](COCc1ccccc1)C(=O)NCCC1=CCCCC1)c1coc(-c2cccs2)n1 82085917 OFXXTCUPJWYVAM-OAQYLSRUSA-N 479.602 4.725 0 1 JJAF C[C@@H](NC(=O)[C@H]1CCCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95589127 OQQHJQAFUOXHSI-IQGLISFBSA-N 452.562 4.755 0 1 JJAF CCOC(=O)c1c(-c2c(Cl)c3ccccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC 96928613 CETUEVBXEGKKIF-UHFFFAOYSA-N 466.877 4.653 0 1 JJAF COc1ccc(COc2nc(N3CCCC34CC4)ncc2C(=O)NCc2ccccc2)cc1Cl 144850861 UJEPTGGPULNKJX-UHFFFAOYSA-N 478.980 4.780 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695456 BGFJDCRXWCCDIW-DNQXCXABSA-N 477.582 4.939 0 1 JJAF CCC(C)(C)C(=O)Nc1nc(N)ncc1Oc1cc(I)c(OC)cc1C(C)C 202440394 ONWNJLRESPUNEY-UHFFFAOYSA-N 498.365 4.962 0 1 JJAF COc1cc(OC)cc(N(CCN2CC(C)(C)N=C2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204150139 GJSGCDJNBXKAGX-UHFFFAOYSA-N 499.619 4.698 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 215283897 GSXBGDCSDRBXHR-VZUCSPMQSA-N 481.445 4.837 0 1 JJAF Cc1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1-c1ccc(C(=O)O)cc1 586878340 DRYFWIYGSLWBPT-UHFFFAOYSA-N 451.486 4.963 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(F)cc3[nH]2)cc1 586949334 RVGYUAWQUJAXDO-UHFFFAOYSA-N 471.510 4.586 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc12 586961882 TWIURSGZZLGYTR-QGTPRVQTSA-N 475.412 4.723 0 1 JJAF O=S(=O)(c1ccc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2c1)N1CCOCC1 587051173 PECRTWUYNPUSBG-UHFFFAOYSA-N 478.357 4.818 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(C(N)=O)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587054669 HPKVSGREOZITMJ-LJQANCHMSA-N 471.344 4.534 0 1 JJAF FC(F)(F)c1cc(-c2ccccc2)nc2c(Br)c(-c3nc4cncnc4[nH]3)nn12 587121023 OBLBDISWVXQHNG-UHFFFAOYSA-N 460.217 4.511 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccn(S(=O)(=O)c4ccc(C)cc4)c1)[C@@H](C2)C3=O 587447965 GUKLSGLMBVVHKQ-CUBQBAPOSA-N 485.561 4.733 0 1 JJAF Cc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)o2)n1 587652211 YKQUKNVSRQBOSU-UHFFFAOYSA-N 480.855 4.741 0 1 JJAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763457 ZIERTPCHXWYZOD-DEOKDLAOSA-N 455.368 4.511 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)N1 587764321 DJTYLPVULDPIKQ-OYLFLEFRSA-N 470.386 4.789 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587791080 FIMZBCZYASVARM-PRWKNARSSA-N 475.314 4.785 0 1 JJAF Cc1cccc([C@]2(c3cccc(C)c3C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962667535 OICLZSUZYSZTLG-WDYNHAJCSA-N 451.570 4.946 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(OC(F)F)cc2)NCCc2cccc(-c3ccccc3)c21 962672470 YGFHGLAQWAWSDH-AREMUKBSSA-N 451.469 4.742 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)C(=O)c2ccccc2-c2ccc(NC(=O)C(C)(C)C)cc21 962925484 NIODGQUXEIBOEC-SSEXGKCCSA-N 481.596 4.626 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)C(Br)=COc1ccccc12 963198050 VCHOLZGECMSCNV-XIKOKIGWSA-N 474.660 4.830 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(CN3CCC3)cc2)c2cccc(Br)c2CCN1C 963278571 BXIDSTGAZDDVBC-VWLOTQADSA-N 471.439 4.730 0 1 JJAF CCOC(=O)CCCCCC[C@]1(c2ccccc2F)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963548872 HPTOEYZMPVAIKY-BKMJKUGQSA-N 457.542 4.586 0 1 JJAF CCOC(=O)CC[C@]1(c2c(C)cc(C(C)(C)C)cc2C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963549205 JCPCEDBYWWOQCQ-RBTNQOKQSA-N 467.606 4.801 0 1 JJAF COc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)s2)cc1 1857613359 RUFINCLRAHCHCC-UHFFFAOYSA-N 468.542 4.624 0 1 JJAF CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCC2=C[C@H](Cc3ccoc3)N(CC(=O)O)C2=O)OC1=O 1857744944 WDYWRFAHHAFRQU-GZAUYJOXSA-N 483.561 4.850 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCCC4)CCC[C@@H]3[C@@H]2[C@H]1C 2356312357 STZSHSLBQPZUFS-YPCMALBDSA-N 457.611 4.800 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356420198 ROFAAPRTXVOLLR-XHONRMLZSA-N 475.651 4.652 0 1 JJAF COC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(C)C 1660961 UHLMGGXNZYPXPE-FXAWDEMLSA-N 483.392 4.712 0 1 JJAF Cc1ccc([C@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130951 SGYQPJWQPVJMQS-AYWVHJORSA-N 481.571 4.890 0 1 JJAF biogenic Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccn2)cc1 28949158 UGNCHYOBPJJLAH-UHFFFAOYSA-N 457.530 4.753 0 1 JJAF C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C 29129881 QPPYSOHWFOUKPX-MRXNPFEDSA-N 477.952 4.856 0 1 JJAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCOCC3)c2c1 45369281 HAGPNQKMPOZYTQ-UHFFFAOYSA-N 452.576 4.975 0 1 JJAF COc1cc(C=O)ccc1OCc1cn([C@@H]2C(=O)N(c3ccc(C)cc3)[C@@H]2/C=C/c2ccccc2)nn1 73199374 DYOYQGUVQRNRQX-LNOMKYSKSA-N 494.551 4.657 0 1 JJAF CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccc(F)cc4)ccc32)CC1 82151600 WHHUKRUIJNQEMC-UHFFFAOYSA-N 471.598 4.564 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82197447 OIKJWLSQDNTGJY-ACVRSKTMSA-N 478.633 4.634 0 1 JJAF Cc1c(-c2ccc(Cc3cccc(OCCN4CCOCC4)c3)cc2)[nH]c2ccccc2c1=O 84758219 MVODGNFOXOIRPC-UHFFFAOYSA-N 454.570 4.805 0 1 JJAF CC1(C)O[C@]23C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O 85541337 CYOADIGGOGPHKJ-APKWJLQYSA-N 478.585 4.946 0 1 JJAF biogenic,in-vitro CC1(CCC[C@@H](O)CC(=O)CCc2ccc(O)c(OC[N+]3=CC4=CC=NC4=C3)c2)CCCC1 85629236 FMQJEAULTLFYPS-JOCHJYFZSA-O 451.587 4.681 0 1 JJAF biogenic,in-vitro CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2cccc3ccccc23)CC1 95561779 PWOCAGVNJPYAMK-UHFFFAOYSA-N 498.446 4.541 0 1 JJAF NC1=N[C@@]2(COCC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12 95576106 ZASOWXQELAKJDI-SANMLTNESA-N 471.467 4.611 0 1 JJAF OCCN[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1 115455199 NMBNPSCYGIVNJY-HDICACEKSA-N 494.467 4.594 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nccs4)cc3)[C@H]2c2ccccc2OC)cc1 169694880 IWHTVHQDOCLOMB-RPWUZVMVSA-N 498.560 4.983 0 1 JJAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]2c2ccccc2OCC2CCOCC2)cc1 169696748 ZERQNWDDVWGKSD-RPWUZVMVSA-N 481.614 4.712 0 1 JJAF C[C@H](NC(=O)c1cnsc1)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709482 DLIORKSJEXQBAM-KBXCAEBGSA-N 462.497 4.706 0 1 JJAF CC/C(C)=C\C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)[C@@H]1O 200177581 VXJGQQSJNMCYDY-SZVNVJHBSA-N 464.643 4.989 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@H](CN5C(=O)Cc6ccccc65)C4)cc23)ccn1 200793961 DVYYAUBOVQKOKT-WMZHIEFXSA-N 479.584 4.811 0 1 JJAF O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)n(CCCN2CCOCC2)n1 205357659 UTEOUEIDKPSQDW-UHFFFAOYSA-N 458.484 4.544 0 1 JJAF O=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccccc2F)CC1 224362041 RBSGTEYUENESQQ-UHFFFAOYSA-N 479.400 4.608 0 1 JJAF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 253681757 DNNHVBUQDMNFSK-UKCJKJFHSA-N 452.407 4.664 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255287338 ZMRLIGKFEWIBJX-ZTMCZERUSA-N 488.709 4.645 0 1 JJAF COc1cccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1 299865354 NMBDPKCCDHOQJI-UHFFFAOYSA-N 473.529 4.725 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)cc(Br)c4[nH]3)CC2)cc1 586955536 QGFXLXWFJWRIAK-UHFFFAOYSA-N 468.804 4.856 0 1 JJAF O=[S@@](CCCc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Br)cc1 586961584 WFKRLAALJIWQFG-QHCPKHFHSA-N 458.175 4.534 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1 587226449 ZIEMJCYFZUCEQI-UHFFFAOYSA-N 489.370 4.859 0 1 JJAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587341308 WBFIWTKKWDVNFR-FPNNDXFKSA-N 470.500 4.926 0 1 JJAF CCOC(=O)/C=C1\SCC(=O)N1Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OCC 587360354 MWSZQZUARPFFKG-QFEZKATASA-N 474.582 4.879 0 1 JJAF CCOC(=O)[C@H](c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1)[C@@H]1CCS(=O)(=O)C1 587366485 RRQOOAYPNDZZBZ-HXOBKFHXSA-N 479.554 4.738 0 1 JJAF CCn1cc(-c2nn(-c3ccc(F)cc3)cc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1 587427552 IPXPJCGYUTVRMT-BCHFMIIMSA-N 458.493 4.701 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3cccc(OCC(C)C)c3)[nH]c2c1 587565880 LYTVFVRIVNVCDA-UHFFFAOYSA-N 481.574 4.986 0 1 JJAF CC(C)(C)OC(=O)N1CCC(n2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587584251 ZCTWPQFUZLBNSF-RCZVLFRGSA-N 491.544 4.864 0 1 JJAF O=C(O)Cc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1OC2 587612085 UASYGRRIDVYMSB-UHSQPCAPSA-N 480.472 4.817 0 1 JJAF COc1cc(Br)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OC 587678236 KAXCXOWTLIDVIB-HUTHGQBESA-N 459.153 4.992 0 1 JJAF COc1cc(Br)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587679704 RVYGVTMNOKSCKG-YYSFKGJASA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)ccc2N2CCOCC2)N1 587684126 YEAPOBGBNUXNNY-MPBGBICISA-N 484.207 4.811 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587685042 XFGAYUZSRPOBNS-WYRIXSBYSA-N 471.164 4.692 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccccn2)(c2ccc(C(=O)O)cc2)N1 587774770 XQKGYRBOSQHRFW-LFVRLGFBSA-N 455.327 4.702 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3cc(OC(C)(C)C(=O)O)ccc32)N1 587797864 YAMXHKWYARAHAR-JCQPUDPBSA-N 462.359 4.944 0 1 JJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587805311 FSDJUABVYSGQEL-IBRHDDFTSA-N 462.359 4.872 0 1 JJAF Cc1cc(C)cc([C@]2(/C=C3\NC(=O)CS3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587858468 QWFOZSAOSORCPA-CWLUFXBCSA-N 461.400 4.687 0 1 JJAF O=C(C[C@]1(c2ccc(F)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)c1ccccc1O 962660048 FZFIJWKNOWNKCG-URLMMPGGSA-N 484.527 4.695 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(Oc2ccccc2)nc1 963145211 NJSJKFBHIRKPFU-HKUYNNGSSA-N 453.520 4.666 0 1 JJAF CC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179666 MPCOASGHQQTZAP-WMZOPIPTSA-N 465.777 4.809 0 1 JJAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963819382 WLXDZDBYJSUODL-MHZLTWQESA-N 462.496 4.978 0 1 JJAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(CC)CC)CC1 1772630907 BAOLTBUSJGESBU-UHFFFAOYSA-N 479.648 4.658 0 1 JJAF CCCS[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857608969 KQMLAHQDNHXWFV-HSALFYBXSA-N 468.040 4.997 0 1 JJAF CC1=C([C@H](C)C(=O)N(C)CCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857750748 VPKCWVAZJFSCLO-BVKNNSNGSA-N 454.611 4.547 0 1 JJAF N=c1[nH]c(Cc2ccccc2)c(-c2ccccc2Br)n1CC(=O)Nc1ccccc1 1857762125 JFMJFJUVCBRVJI-UHFFFAOYSA-N 461.363 4.955 0 1 JJAF COC(C)(C)[C@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356389830 IFBKHALGBAGBGN-JTHBVZDNSA-N 456.535 4.565 0 1 JJAF CC(C)=CCCC(C)=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCCC(=O)O)C3=O)C[C@@H]1O 2356416768 FVODKJODGUIXTO-WNCULLNHSA-N 471.594 4.740 0 1 JJAF CC=Cc1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 2356598248 KDVYEAVKWMGOPV-IQMFZBJNSA-N 460.523 4.834 0 1 JJAF CC(=CCC[C@@](C)(O)CCCC1=CCN(CC(=O)O)C1=O)CCC[C@H](C)C=C1OC(=O)C(C)=C1O 2356665174 WYYBBHDVIXUYQA-UZTOHYMASA-N 489.609 4.567 0 1 JJAF C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@@H]2[C@H]1O 2356864771 VZGRWLNFCROMRC-GMZAHFCISA-N 468.682 4.827 0 1 JJAF O=S(=O)(c1cccc(Oc2ccccc2)c1)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 205232007 JSYYCLIYZCKVFV-GHTZIAJQSA-N 472.925 4.695 0 3 JJAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2OC)c(OC)c1 773313 NIOLTKGLFJFECB-ZCYQVOJMSA-N 480.948 4.774 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCc2ccccc2N)cc1 4080717 NTAGOPBVRUWMKI-ISKFKSNPSA-N 466.944 4.536 0 1 JJAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4080802 GYCDDCWJVIIVMT-MZKUHISZSA-N 487.987 4.884 0 1 JJAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 4416720 OGFJOOQFVVJIMR-NMQYIGMXSA-N 492.660 4.533 0 1 JJAF Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(=O)N(C)C)sc4ncnc(N)c34)cc2)c1 13673652 NNHRULFQQIVXMY-UHFFFAOYSA-N 474.590 4.914 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2Cc1ccccc1C 13761882 OZEKSHNBMDIPKA-CBPXPLCBSA-N 475.370 4.909 0 1 JJAF O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3C[C@H]3c3ccccc32)CC1 26507330 OBNAQKJYNBZASY-UDBACULJSA-N 491.635 4.966 0 1 JJAF Cc1cc(-c2c(F)cc3c4nn(CCCN(C)C)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1 27411940 LCNWCSDIWMMKCH-UHFFFAOYSA-N 451.521 4.546 0 1 JJAF CCN1CCN(CC(=O)Nc2cc(C)nc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc23)CC1 40875159 LUIIROHZDFQLOA-UHFFFAOYSA-N 495.027 4.725 0 1 JJAF O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1 45227468 VUBAKEJXBPFOBO-VWLOTQADSA-N 457.622 4.851 0 1 JJAF Cc1noc(C)c1CN1[C@H](c2c(C)n(CC(=O)O)c3ccc(Cl)cc23)c2ccccc2S1(=O)=O 49116068 QUKNTJGCLDAWDF-DEOSSOPVSA-N 499.976 4.586 0 1 JJAF CC(=O)Nc1cc(C(=O)c2c(C)cncc2N2CCOCC2)cc(-c2cccc3[nH]ccc23)c1 66102109 WKEYJMCOUYMWAC-UHFFFAOYSA-N 454.530 4.564 0 1 JJAF CCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1 95575864 PUKHCPWRVXQTQD-UHFFFAOYSA-N 471.435 4.778 0 1 JJAF Cc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5s4)CC3)o2)cc1 103187491 ZDDFUXXUWXFMGL-UHFFFAOYSA-N 451.621 4.959 0 1 JJAF CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(F)c(F)c(O)c21 115687217 VZPLUSXTJULLCS-SYQZRHMFSA-N 454.395 4.856 0 1 JJAF in-vitro CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H](C)c1ccccn1)CC2 144001472 DSMQOJGPHIDEIO-SFHVURJKSA-N 476.548 4.992 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 169694980 UYHZJWBZHLZLFQ-GOTSBHOMSA-N 477.582 4.675 0 1 JJAF CC(C)=C[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC(=O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 255237393 MTVYZEDBHRQICX-QMGGUWBOSA-N 484.677 4.795 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@H](CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 255287063 ZHRYALQUFFGHDM-WVHBRYGESA-N 474.682 4.787 0 1 JJAF C[C@@H]1CC[C@@H](Oc2c(Br)cnc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1 299859516 FUXJWBQXGZSTOX-IAGOWNOFSA-N 492.377 4.650 0 1 JJAF CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CCc3ccccc3)cc12 299868487 RMRWXGUDLHYZCL-UHFFFAOYSA-N 483.450 4.517 0 1 JJAF Cc1cnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(NCCO)n1 474610076 ZWTHIFFJRFHEFL-UHFFFAOYSA-N 475.014 4.608 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)c(O)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240060 QDEFQPLUXSNZBG-DBLBYYFGSA-N 466.376 4.586 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1cccc(S(C)(=O)=O)c1)(c1cc(F)ccc1F)CC2=O 587467392 RBAPIZMCFOQUET-RUZDIDTESA-N 472.509 4.935 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542156 XJDITWYNDRWENS-OSZRXVRWSA-N 483.314 4.821 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591321 GKNATBSFXHVKDT-YWEHKCAJSA-N 468.461 4.535 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3noc4ccccc34)c(=O)c3ccccc23)c(O)c1 587666237 BYLBWSXLUZRYND-UHFFFAOYSA-N 468.513 4.639 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc4[nH]ccc34)c(=O)c3ccccc23)c(O)c1 587667110 GYNKQCHNZSFREV-UHFFFAOYSA-N 452.514 4.785 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2cc3ccccc3oc2=O)N1 587738993 FKTRNRCJLBSRTP-FLJHNMLXSA-N 457.343 4.548 0 1 JJAF CCc1cccc2c([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cn(CC(=O)O)c12 587760265 XODLUWGMXOEVNQ-ZAMGYDSWSA-N 459.359 4.988 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(O[C@H](C)C(=O)O)cc2)N1 587792109 LCYBJYGSDDHIMG-SOHPYSCWSA-N 450.348 4.822 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587834880 UJVJGDFQKVWWKP-JNDILOIQSA-N 468.322 4.678 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1c(Br)c(C(F)(F)F)nn1C 587861279 QFPGCSIKACKTMK-UHFFFAOYSA-N 497.193 4.781 0 1 JJAF CC(=O)Nc1cccc(C(=O)C[C@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1 962643829 WLTHVQXWUHOGHG-GGXMVOPNSA-N 453.586 4.880 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ncco2)(c2cc(Cl)ccc2Cl)N1 962962929 HVUJCQDXFDXAMF-AUUYWEPGSA-N 459.663 4.804 0 1 JJAF Clc1ccc([C@@]2(CSc3nnc4c(n3)[nH]c3ccccc34)NCCc3nc4ccccn4c32)cc1 962987382 LBMHQUYKOIVKSN-AREMUKBSSA-N 498.015 4.989 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)c2ccc(F)cc2C[C@@H]2CCCN21 963103633 NWZTTWDNURXNST-GAJHUEQPSA-N 450.337 4.919 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(Br)cc1)C(C)(C)n1cncn1 963259117 RMORPIIYDMYHBD-NRFANRHFSA-N 461.791 4.527 0 1 JJAF COc1ccc(F)cc1[C@@]1(CC(C)(C)C(=O)O)c2cccc(Br)c2CCN1C 963281637 UBOBFNPMAITFID-JOCHJYFZSA-N 450.348 4.829 0 1 JJAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc[nH]c5c4)c[nH]c3n2)c(OC)c1 1772578404 MHQQKTQRYKCSFI-UHFFFAOYSA-N 497.559 4.934 0 1 JJAF CC(=O)N1CCC(O)(c2cc(C)c3nc(C)[nH]c(=N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1 1857578854 RKKVLFGKAXZXCK-MRXNPFEDSA-N 486.538 4.690 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)C(C)(C)C)CC4)cc3n2)cc1Cl 1857587297 KRYFERUFKJZSMM-UHFFFAOYSA-N 471.001 4.803 0 1 JJAF COCCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1 1857624371 RWHCDDJSGYJEHN-UHFFFAOYSA-N 493.611 4.997 0 1 JJAF Cc1ccc(S(=O)(=O)n2c(Cl)nc3cc(Br)c(Br)cc32)cc1 1857752228 KDIHYKMXCLCULD-UHFFFAOYSA-N 464.566 4.760 0 1 JJAF CCOc1ccc2cc([C@H]3CC(c4ccc(N)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 1911580748 RKJPFONLVPQRMP-JOCHJYFZSA-N 480.952 4.802 0 1 JJAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccncc1Nc1cc(C)ccc1C 1911585929 BZCIOXHUMWWRGM-WSIOZMJISA-N 486.666 4.822 0 1 JJAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccccc2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356300391 VHBLMTUTWBYMDC-RBBKRZOGSA-N 482.458 4.794 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCNC31CCC2(CC1)C[C@@H]1c3c(cc(OC)c(O)c32)CCN1C 2356497443 NLCVNSPZIYQRNW-JOLTYGGCSA-N 473.617 4.676 0 1 JJAF CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356507846 IPWMPFZLADBYEF-ISJGIBHGSA-N 472.637 4.746 0 1 JJAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccc(F)cc1)c1ccc(F)cc1)C2 3940918 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JJAF O=C1COc2cc3nc(-c4ccc(NC(=O)c5ccc(Br)cc5)cc4)[nH]c3cc2N1 586984214 CUMCWEJLYSAVGE-UHFFFAOYSA-N 463.291 4.576 0 1 JJAF Cc1cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2cc1Br 587117376 CKHDBLCNLLWVRH-UHFFFAOYSA-N 452.072 4.854 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375343 MQOKOFKFPFCVJF-REWPJTCUSA-N 474.893 4.633 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccc(Cl)c(Cl)c1)CC2=O 587462803 QNQWKUYOKJBJON-QFIPXVFZSA-N 451.302 4.644 0 1 JJAF Cc1ccc([C@]2(C(C)(C)N3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587599036 YNMVEYOVFAJZBA-YWEHKCAJSA-N 459.542 4.669 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc4cccnc34)c(=O)c3ccccc23)c(O)c1 587666051 YUVUMDHPWSBHBD-UHFFFAOYSA-N 464.525 4.852 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccccc3O)c(=O)c3ccccc23)c(O)c1 587667334 JJUTXSBYOCGDEY-UHFFFAOYSA-N 457.530 4.594 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H](NC(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587741263 GPTHIJNPJBFPNG-WPCBQGKFSA-N 482.438 4.840 0 1 JJAF 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BDXSUUXPPLBRNJ-CYBMUJFWSA-N 464.391 4.521 0 1 JJAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338775 RMGYBRDDAYFJES-RBJSKKJNSA-N 467.452 4.666 0 1 JJAF CCOc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587442544 QICXVYWTQUPHLK-PIKZIKFNSA-N 474.509 4.882 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCC(CN1C(=O)c3ccccc3C1=O)CC2 587582523 LXNKBFDVXLYMMD-FSPKGZQXSA-N 469.493 4.579 0 1 JJAF CC[C@H](C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O)n1cc(Cl)cn1 587666645 ZXQSTDWKBBKSQY-OAQYLSRUSA-N 479.968 4.757 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cccc(N(C)C)c3)c(=O)c3ccccc23)cc1OCC 587671161 KVIWLUWFUBOANH-UHFFFAOYSA-N 457.530 4.615 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)cc1OC(C)=O 587675873 DIRMZWVLFZUMLN-ZRNGKTOUSA-N 487.163 4.908 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)c(O)nc2/C=C\N(C)C)N1 587677727 ISWDZNDQHKPYKU-XXERVZAXSA-N 499.222 4.781 0 1 JJAF Cc1cc(Br)c2ncc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)n2c1 587680834 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1857613697 LMJRKXMSFXXSRL-QAQDUYKDSA-N 474.638 4.912 0 1 JJAF COc1cccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)ncn2)c1 1857746243 BVOFJIILGOOTRR-UHFFFAOYSA-N 472.471 4.602 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]23C)[C@H]2C[C@H]3OC(=O)C[C@@]13O2 2356801100 RIIXSIISENQWME-MCLWTUJJSA-N 488.621 4.505 0 1 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccccc1 61921699 MFGHVMBHINAEBD-QFIPXVFZSA-N 481.662 4.723 0 3 JJAF c1ccc(COc2ncnc3c2ncn3CCCN2CCN(Cc3cccc4ccccc34)CC2)cc1 61922686 UQXICZVODFUPRM-UHFFFAOYSA-N 492.627 4.766 0 3 JJAF O=C(Nc1cccc2c1CCCC2)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61927011 VZPYZNMVWGPJCI-FQEVSTJZSA-N 471.604 4.783 0 3 JJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cc(OC)cc(OC)c2)cc1 4052338 XZQULMKNWBRDGS-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF COc1ccc([C@@H]2[C@H](C(=O)NCc3ccccn3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 9778546 NDFYEFIHXSTBCW-VSGBNLITSA-N 493.563 4.901 0 1 JJAF CC(C)(C)OC(=O)NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 13672436 NWQOISHEOCXBGE-UHFFFAOYSA-N 484.944 4.824 0 1 JJAF CC(C)(C)OC(=O)NCCC(=O)Nc1cccc([C@H](c2c(O)oc3ccccc3c2=O)C2CC2)c1 13743239 AIQMZJQTKPUPCL-JOCHJYFZSA-N 478.545 4.894 0 1 JJAF CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@@H](O)CC(=O)O 13833968 GQOQQDINYJTQDY-LBNTZDJNSA-N 456.489 4.676 0 1 JJAF in-vitro O=C1NC(=O)[C@H](Cc2ccc(OCc3nc4cccnc4n3Cc3ccc(Cl)cc3)cc2)S1 26823274 HGANQTZHGBMPLO-FQEVSTJZSA-N 478.961 4.606 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccc(Cl)s3)cc2[nH]1 35903300 HDULWBMCLUYOFR-SPSFWMDKSA-N 482.949 4.867 0 1 JJAF Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1 40395463 JYYURKUOQRPFLF-UHFFFAOYSA-N 471.797 4.846 0 1 JJAF Cc1[nH]c(C(C)(C)C)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1 58568469 LCGCCTOEWCCMII-UHFFFAOYSA-N 451.442 4.870 0 1 JJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OCCc2ccccn2)cs1 82075106 VWMOLGTXNCSDBX-UHFFFAOYSA-N 488.569 4.994 0 1 JJAF COc1cc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82187801 OUBDYKMBQSEPLW-FXAWDEMLSA-N 459.550 4.602 0 1 JJAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CCC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260705 ZLCLKVXUJZGZFX-URXFXBBRSA-N 497.488 4.692 0 1 JJAF CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC12CC3CC(CC(C3)C1)C2 117297923 PPAYEBNFJCBPJG-XKBZIUCTSA-N 463.666 4.561 0 1 JJAF O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CCNC4)ccc21 140243289 FKMYXQCCIDUXCG-UHFFFAOYSA-N 453.424 4.968 0 1 JJAF CC(C)(C)C(=O)N1CCN(c2cc(Cl)c3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)CC1 144779310 IFDWUJHTRQAYAY-JOCHJYFZSA-N 452.904 4.813 0 1 JJAF O=C1C[C@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21 169322329 LFHRZNSXQMBPEO-OAHLLOKOSA-N 454.571 4.648 0 1 JJAF Cc1sc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 169689729 QUUZKMCHPWALIS-CWLKWCNXSA-N 477.966 4.759 0 1 JJAF Cc1cccc(N2CCN(C(=O)c3cccc(-n4c(O)c5c(c4O)[C@H](C)C=CC5)c3)CC2)c1C 169691616 KZNYMRJIWJEMEH-LJQANCHMSA-N 457.574 4.684 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)F 169695736 CQGTYPCRESGDRZ-YADHBBJMSA-N 468.456 4.831 0 1 JJAF C[C@@H](Oc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1ccccc1)C(=O)O 206861919 NOOFPTWNKNDPJV-VLIAUNLRSA-N 472.950 4.933 0 1 JJAF Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C3(C(F)(F)F)CC3)[nH]2)nc1 218544773 HBTZUIJXKKMMLU-UHFFFAOYSA-N 460.456 4.926 0 1 JJAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)cc1Cl 299822845 PPJQIBQUYWQZEM-MHZLTWQESA-N 476.960 4.949 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2c(Br)cnc(Cl)c2[nH]1 586979558 GBIMRBKSZQNGQJ-UHFFFAOYSA-N 475.524 4.536 0 1 JJAF COc1ccc(-c2nc3ccc(O)c4c3c(c2CCC(=O)O)-c2ccccc2C4=O)cc1OC 586991393 JXAXQPKNVMJTEL-UHFFFAOYSA-N 455.466 4.853 0 1 JJAF Clc1ncc(I)c2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587029890 VGPAYGRIMCHKBU-UHFFFAOYSA-N 492.733 4.737 0 1 JJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587193661 CZIINABALCLNMC-GFCCVEGCSA-N 465.314 4.862 0 1 JJAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587194477 UOBAYVOLUIGVGF-LBPRGKRZSA-N 465.314 4.862 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332562 RIOJLJLJDSJOFF-RCZVLFRGSA-N 468.864 4.571 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(c1cccc(S(C)(=O)=O)c1)CC2=O 587467267 PXLJLWQDFIPHTK-VWLOTQADSA-N 454.519 4.796 0 1 JJAF CCN(CC)C(=O)[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589732 QJJNHFWHNXHIHP-YIXXDRMTSA-N 456.498 4.599 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3n2CCN(C(=O)OC(C)(C)C)C3)N1 587768980 FNTAOEDLZWXQBP-XCLFUZPHSA-N 464.379 4.764 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)N1 587770504 QQNYNFTXEYHCRJ-BSGVFPLJSA-N 499.421 4.669 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](COC2CCN(C(=O)OCc3ccccc3)CC2)N1 587772358 ZZUDBIYTXVYUCP-IERDGZPVSA-N 491.401 4.981 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)cc12 587820308 AUPMHAMWEYSITB-OIRASMEMSA-N 466.306 4.657 0 1 JJAF COC(=O)CCCCCCC1=C[C@@H](O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587823984 YABUKBQWGJWOHB-UZSYQUHHSA-N 454.380 4.522 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](OCc2ccccc2)[C@@H]2COC(C)(C)O2)N1 587835357 VZHPXDVDLZVUPB-SHYZFUQISA-N 464.375 4.900 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1 587839417 GXVXCULVQOHBDK-MWTRTKDXSA-N 495.458 4.951 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccncc2)(c2c(N)sc3c2CCC3)N1 587854873 DQIKDWMVULLYGA-IPQOISQHSA-N 458.400 4.942 0 1 JJAF CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1 653729196 BCTIPSBBPQBXAG-DWLFOUALSA-N 461.610 4.674 0 1 JJAF O=C(O)CCC[C@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631268 KDJAEKRMOVMQBQ-URXFXBBRSA-N 473.447 4.836 0 1 JJAF CC1(C)CC(=O)[C@H](CC(=O)c2ccccc2)[C@@]2(C1)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962693838 GTYBCTIXQXGJOO-RLSLOFABSA-N 491.481 4.917 0 1 JJAF Cc1ccc([C@]2(C[C@H](C(=O)O)N3CCCC3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962719464 ZCSYLNUZQFBZSJ-FZBZCGEPSA-N 468.638 4.680 0 1 JJAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ccc3ccccc3n2)n1 1772600993 ZNTOBKQXMCRVBA-GOSISDBHSA-N 490.567 4.952 0 1 JJAF O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Br)c2)cc1 1772613689 JQSUCRMHKFCGBV-HKJUGDSBSA-N 457.364 4.835 0 1 JJAF Cc1c(Nc2ccc(C(=O)N(C)C)cc2F)ncnc1OC1CCC2(CC1)COC(C)(C)C2 1857594899 DSTLJVYPGFRBGJ-UHFFFAOYSA-N 456.562 4.876 0 1 JJAF CCc1cccc(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl 1857600945 RPKWQRUGASWUBS-FQEVSTJZSA-N 457.977 4.929 0 1 JJAF CCCN(C(=O)Nc1ccc(F)cc1)[C@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857655592 LQFJQFMVXBKAQD-FQEVSTJZSA-N 482.581 4.816 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Cc3nc4ccc(C)cc4s3)CC1)C2 1857753578 QWLFUEVQJKLOHT-FQEVSTJZSA-N 492.641 4.891 0 1 JJAF COc1c(C[C@@H](CC=C(C)C)C(C)(C)O)c(O)cc2c1C(=O)C[C@H](c1ccc(O)cc1O)O2 2356646592 HZKPSYJYCJZEAD-IVZQSRNASA-N 456.535 4.804 0 1 JJAF O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(-c2ccccn2)s1 145651144 UHFORHOCMLAKFU-UHFFFAOYSA-N 482.427 4.923 0 3 JJAF CCCOc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 2161311 IUPOQXOLHBMAKG-VQTJNVASSA-N 480.542 4.500 0 1 JJAF Cc1c(C(=O)c2nc3ccccc3n2C)oc2cccc(OCCCNCc3cccnc3)c12 3588064 AGYRRMIVRBZOOM-UHFFFAOYSA-N 454.530 4.813 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](CCc1ccccc1)CCC2 13834016 IDDSQNCCGHUHHL-NAFLEDBFSA-N 478.564 4.664 0 1 JJAF COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCCC2CCCCC2)cc(OC)c1OC 27563119 YLIUXWNHHRSUMF-NRFANRHFSA-N 489.609 4.570 0 1 JJAF Cc1ccc([C@H]2SCC(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 40918379 QYQYZWGOCSTJLH-HXUWFJFHSA-N 491.627 4.742 0 1 JJAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 58590111 ALBJJCQBALDOKO-JTHBVZDNSA-N 463.361 4.590 0 1 JJAF CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1 73224817 HASRYYYWDJQTTH-KRWDZBQOSA-N 476.529 4.954 0 1 JJAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129961 NUDLUGRHKZVFPT-MRXNPFEDSA-N 462.472 4.869 0 1 JJAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82197287 FUYWNCKOOKAZAW-UHFFFAOYSA-N 488.375 4.815 0 1 JJAF CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1 84669603 NXBQKWBRFRKKMP-UHFFFAOYSA-N 457.666 4.670 0 1 JJAF CC(C)[C@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN 84687941 SOMKGSRZWDCYHI-NRFANRHFSA-N 459.928 4.723 0 1 JJAF Cc1c(-c2ccc(CN3C(=O)[C@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cnn1C 95590467 YMUXAUYNLWGRJT-NDEPHWFRSA-N 458.581 4.968 0 1 JJAF C[C@H](CO)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1 95911923 JPGKBRDEEANKGY-NKUSKXMCSA-N 492.741 4.543 0 1 JJAF biogenic,in-vitro O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NCc1ccccc1 100705439 JWDDPXSDLYCHPJ-UHFFFAOYSA-N 458.518 4.779 0 1 JJAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)Nc1ccc(F)c(F)c1 103976236 YPZIXCRTPDKOCW-UHFFFAOYSA-N 463.469 4.635 0 1 JJAF O=C1Cc2c(ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)CC5)n3)c2F)N1 145963600 QDRPZBSXCQRFCY-UHFFFAOYSA-N 458.371 4.794 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(-n3cncc3C)cn12 206116460 FADGXYVECDRQNC-UHFFFAOYSA-N 489.486 4.952 0 1 JJAF CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1 207549243 JYAOCRLKGIDAIM-UHFFFAOYSA-N 497.565 4.861 0 1 JJAF CN1CCC(c2cc3c(-c4nc(NCc5ccc(C(N)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 226063015 RQLVQFKZUQEIPL-UHFFFAOYSA-N 474.996 4.799 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(Cl)c(Cl)cc4[nH]3)cc2)cc1 586944477 SLGUSDRBAKDZIJ-UHFFFAOYSA-N 475.357 4.613 0 1 JJAF COC(=O)c1cc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2c(F)c1Nc1ccccc1 587034744 KRQRFLKHIFASHJ-UHFFFAOYSA-N 464.522 4.712 0 1 JJAF CN1CCN(c2ccc3[nH]c(-c4nn(C)c5nccc(-c6cccc(OC(F)F)c6)c45)nc3c2)CC1 587130117 FBYDMOYRXCSILU-UHFFFAOYSA-N 489.530 4.532 0 1 JJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(I)cnc3[nH]2)c1 587147316 LSVUMNGDKLJXLB-UHFFFAOYSA-N 489.244 4.742 0 1 JJAF COC(=O)c1cccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587171525 QZVRTXIJWVZPQA-UHFFFAOYSA-N 459.886 4.610 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1cc(Cl)ccc1Cl)CC2=O 587463119 UHBKAQFJUBMJEN-JOCHJYFZSA-N 451.302 4.644 0 1 JJAF CC[C@@H]1[C@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587761591 QECOEWNLFAIIIR-WAUXWYCISA-N 499.421 4.526 0 1 JJAF COCOc1ccccc1[C@]1(c2ccncc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587778230 LSFNCKJXBOFHRC-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)N1 587849371 LBIVLMAHWOLQDY-MCMMXHMISA-N 475.383 4.677 0 1 JJAF CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)ccc34)cc2)CC1 914431256 ANMVTYAYYHHSTF-UHFFFAOYSA-N 473.552 4.772 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1cccc(S(C)(=O)=O)c1)N(C)[C@H](C)C2 962634757 UTIMGZCRRKTUGI-XHCCPWGMSA-N 465.615 4.584 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(Br)c(Br)c3)N12 962667437 NXYWTEVGHDGERN-GHTZIAJQSA-N 490.195 4.948 0 1 JJAF CC[C@]1(C2CCC(OC)CC2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963134738 CRNVYSMVRKEAJC-IRQSHYTFSA-N 452.595 4.795 0 1 JJAF CCCNc1nc(C)c([C@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)s1 963143136 RFJPSOYBQHFRRE-SANMLTNESA-N 480.634 4.835 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccc3nsnc3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963728206 GRBZGKZCAGDBSR-RUZDIDTESA-N 498.564 4.547 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Nc3nc4ccc(F)cc4s3)CC1)C2 1772575963 JHRBCWJZROBBAC-KRWDZBQOSA-N 497.592 4.548 0 1 JJAF O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)Cc2cccc(Br)c2)cc1 1772613690 JQSUCRMHKFCGBV-LQAIEGPQSA-N 457.364 4.835 0 1 JJAF Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5c[nH]nc5c4)c3c2)nc1 1857554953 ZDOABTDZRAJXOA-UHFFFAOYSA-N 461.316 4.910 0 1 JJAF COc1ccc(N(Cc2ccccn2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857619002 GNYLFWLJWHPORB-UHFFFAOYSA-N 461.518 4.534 0 1 JJAF COc1ccc2nc(NC(=O)CSc3nnc(COc4ccc5c(c4)CCCC5)o3)sc2c1 1857749397 QORIGXQNWZTPDI-UHFFFAOYSA-N 482.587 4.877 0 1 JJAF O=C1CCc2cc([C@@H](O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 1857770454 HRYKMSOBBFZAAT-DEOSSOPVSA-N 477.580 4.886 0 1 JJAF CC(=O)OC[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)C 2356632243 IDQDRQKBUHBSKB-QAMIHMBUSA-N 476.698 4.874 0 1 JJAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c(CO)c2c1C(=O)O[C@@H]2OC 2356812321 BTLCBTSWQKNQJY-ADJPAFDPSA-N 476.610 4.684 0 1 JJAF O=C(NC1CCCC1)c1cccc2c1C(=O)c1ccc(/C=C/c3ccccc3)cc1S2(=O)=O 36388428 FQUYRGBXXUVLKD-BUHFOSPRSA-N 457.551 4.907 0 3 JJAF COc1ccc(C2=NO[C@H](Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1 61959372 VOTQWTWFXFEJSF-VWLOTQADSA-N 480.568 4.990 0 3 JJAF COc1cc2c(NC(=O)Nc3ccccc3Cl)ncnc2cc1OCC1CCN(C)CC1 590368 QOMARQDBZZUNGF-UHFFFAOYSA-N 455.946 4.656 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(n3c(C(F)(F)F)nc4cccnc43)CC2)cc1 8599459 HZFUANKXOXICTC-UHFFFAOYSA-N 452.502 4.599 0 1 JJAF Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCOCC4)sc4ncnc(N)c34)cc2)c1 13673654 TXHCSJVBIFJCLK-UHFFFAOYSA-N 474.590 4.725 0 1 JJAF CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccccc1CCc1nnn[nH]1 13744128 UXECUVSLWWKGBH-UHFFFAOYSA-N 462.525 4.907 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2C)C(C(=O)O)C(=O)O)cc1 13756154 FCYAXIQNYQLVPY-HSZRJFAPSA-N 471.557 4.885 0 1 JJAF COc1ccc([C@@H]2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 13761559 ZNRFEQPTBFAHSC-SANMLTNESA-N 490.508 4.744 0 1 JJAF CC(C)C[C@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13831756 GWHMRGHCMPTCMG-SFHVURJKSA-N 470.875 4.685 0 1 JJAF CC[C@H](NC(=O)c1cc(OCN(C)C)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 26716447 XFVPPHQCTDOLGO-DEOSSOPVSA-N 481.618 4.575 0 1 JJAF CC[C@H](C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976070 UGHMLJBMVXPYQL-LSDHHAIUSA-N 489.421 4.594 0 1 JJAF CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2 32063522 FDWPPSXZXOZKJQ-RUZDIDTESA-N 455.687 4.797 0 1 JJAF Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCCCN)C(=O)O 40861562 FETTYSDEBMZFTP-FQEVSTJZSA-N 482.968 4.758 0 1 JJAF COC(=O)[C@H]1Cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2OC1=O 40918277 KEJLYINOCVZDJL-GOSISDBHSA-N 475.419 4.541 0 1 JJAF CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)n2)CC1 40955021 USZBOFHHUIVKCR-UHFFFAOYSA-N 470.404 4.551 0 1 JJAF CC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCCC1 45168607 AEDSMXYBAJVXPL-QHCPKHFHSA-N 492.447 4.723 0 1 JJAF Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(C)(=O)=O)o3)cc(F)cc12 49053291 YDYGLRMVXNYWOJ-UHFFFAOYSA-N 469.325 4.865 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@@H](C)[C@H](C)OC(C)=O)[C@H]1C(C)C 49803506 NAAYGGKVCGAQLJ-LRSQCSKGSA-N 478.626 4.924 0 1 JJAF COc1ccccc1CNc1nc(N2CCC[C@@H]2C(=O)OC(C)(C)C)nc2cc(OC)c(OC)cc12 82125674 SPHAUOXPMWJWSN-HXUWFJFHSA-N 494.592 4.578 0 1 JJAF CCc1cncc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1 100078454 XTCSVDSGUHHIRY-HHHXNRCGSA-N 475.593 4.562 0 1 JJAF O=C1c2ccc(OCCN3CCOCC3)cc2COc2cc(Nc3ccc(F)cc3F)ccc21 103273359 AXQNARIBQLNAKA-UHFFFAOYSA-N 466.484 4.543 0 1 JJAF CC(C)n1nc(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21 140173670 CMNHDTFXFLCEBE-UHFFFAOYSA-N 454.456 4.851 0 1 JJAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(CCc1ccccc1)C(=O)N2c1ccc(Cl)cc1 143208485 JZEUNILQFMESSA-KRWDZBQOSA-N 463.969 4.598 0 1 JJAF COc1cccc(CNC[C@@H](C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c1 148698465 MXIJKVHYCHHNIH-LJQANCHMSA-N 475.029 4.920 0 1 JJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc4cc5c(cc4[nH]3)CCC5)ccnc2N1 150329487 PVHIKHBFEDYUHJ-GVAUOCQISA-N 450.498 4.766 0 1 JJAF FCCNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706916 JDUNFKKPNFKLEH-UHFFFAOYSA-N 474.588 4.761 0 1 JJAF Cc1ncoc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709471 PVIUFCUTYQCYJR-KSSFIOAISA-N 460.456 4.546 0 1 JJAF O=C(Cn1c2c(c(-c3cc(Cl)ccc3Cl)cc1=O)C(=O)CC2)Nc1ccc(-c2cnc[nH]2)cc1 221128587 GMCMRGDINJJOCD-UHFFFAOYSA-N 493.350 4.980 0 1 JJAF CC(C)(C)OC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 299824001 DILBZEZEOVYAMU-UHFFFAOYSA-N 460.486 4.653 0 1 JJAF CC(=O)N1C[C@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 299833758 IMSUYCTYIZAUQJ-RUZDIDTESA-N 488.540 4.539 0 1 JJAF C[C@@H]1CC[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1 299868206 REUXBUPBUPCMMB-SJORKVTESA-N 481.478 4.906 0 1 JJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc(OC)c(OC)cc2OC)C[C@@H]1C 299875943 DURUDQQXFQXIRH-YZCBWUASSA-N 452.507 4.593 0 1 JJAF COc1cc(-c2nc3cncc(C)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996466 UWOYIMIWAKORFQ-UHFFFAOYSA-N 467.323 4.722 0 1 JJAF CCOc1ccccc1[C@](N)(c1nc2c(Br)cnc(Br)c2[nH]1)C(F)(F)F 587091977 KCCZCHIQSBTROP-HNNXBMFYSA-N 494.109 4.646 0 1 JJAF CC[C@@H](c1nc2cc(Br)cc(C)c2[nH]1)n1cc(I)c(C)n1 587184958 HHQRMDZVUVALDB-ZDUSSCGKSA-N 459.129 4.743 0 1 JJAF COC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587243997 GKKAOLZBAZHXKN-UHFFFAOYSA-N 456.911 4.862 0 1 JJAF COc1cc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 587355534 YJFMUGHVPIAGCZ-IGKIAQTJSA-N 496.487 4.676 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1cc(OC)c(OC)cc1Br)CC2=O 587457289 XKWOWTQFYXAUKP-HSZRJFAPSA-N 493.350 4.548 0 1 JJAF CCOC(=O)C[C@]1(c2ccccc2I)CC(=O)c2ccc3c(c2O1)CCCC3 587505359 LXWPCXMKPOTCHI-QHCPKHFHSA-N 490.337 4.984 0 1 JJAF C[C@@]1(c2ccc(N3CCOCC3)c(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540672 QCNWVAMTNDJFEK-RDGATRHJSA-N 496.357 4.868 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccccc1)Oc1ccccc12 587615866 HTOYDESPXBYHQU-DANFDKMISA-N 450.446 4.952 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(Br)c2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587725489 QKHKYLAQEPSYSY-DGIBIBHMSA-N 489.154 4.831 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(I)cc2)N1 587736984 CQCRXVZITSAUGA-BMLIUANNSA-N 460.128 4.991 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)cccc2I)N1 587738760 QQNQHWOYPOWMMT-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2nccc3ccccc23)(c2nccn2C)N1 587754235 KZTMBCIKKXNWBH-QKFKETGDSA-N 451.343 4.696 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587765778 DJFBEUDJQVMECV-UPCLLVRISA-N 475.402 4.849 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)N2CCN(Cc3ccccc3)CC2)N1 587766892 OUEBXNCWWSPPMP-HXOBKFHXSA-N 460.435 4.760 0 1 JJAF COc1ccc(-c2nc3ncccn3c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587774979 PCWBJSWJWTUCEK-YEJXKQKISA-N 467.342 4.930 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(CC(=O)O)ccc12 587828228 NSFPFIKQBIEFEN-SHZVTRLKSA-N 480.333 4.586 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)C(F)(F)F)cc1 587861343 SAIAVEGZRFEYCY-UHFFFAOYSA-N 450.360 4.860 0 1 JJAF COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1F 653763002 ZJDSITLRPIMJOP-UHFFFAOYSA-N 478.568 4.573 0 1 JJAF Cc1ccc([C@@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1 963170626 BNZCFPGYOIQDTQ-FYYLOGMGSA-N 466.931 4.818 0 1 JJAF CCOC(=O)[C@@H]1c2ccccc2OC[C@@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963905633 YUMCGTYGRMILTC-DHIYETBGSA-N 495.572 4.566 0 1 JJAF CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1c2c(cnn2C)CCN1C 963953861 DQOMWZVZEOVPNQ-BDYUSTAISA-N 458.606 4.903 0 1 JJAF COc1ccc(C2=NO[C@](c3ccc(OC)c(O)c3)(c3cc(OC)c(OC)c(OC)c3)C2)cc1 1772618691 SRHDRGGXFVQGDF-AREMUKBSSA-N 465.502 4.503 0 1 JJAF COc1cc2nc(C)[nH]c(=N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1[C@]1(O)CC[C@@H](O)CC1 1857578751 JTYILLMGUKIQER-CAQPCFEESA-N 493.501 4.822 0 1 JJAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)cc1 1857588082 QQSQPCXXWJQUFI-XXBNENTESA-N 493.681 4.556 0 1 JJAF COC(=O)c1ccc(-c2nnn(CC(=O)[C@H](C)Oc3ccc(Oc4ccc(Cl)cc4)cc3)n2)cc1 1857603743 WVWZMTRVFWZJBQ-INIZCTEOSA-N 492.919 4.609 0 1 JJAF CC(=O)Nc1ncnc(N2CCC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2)c1-c1ccccc1 1857647472 KIIMLRTXAMGBLB-FQEVSTJZSA-N 483.494 4.520 0 1 JJAF Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C)n2)ncc1-c1ccnc(C(F)(F)F)c1 1857748600 STBYUFXCJRAGIR-KBPBESRZSA-N 458.444 4.779 0 1 JJAF COC(=O)CCC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)COC(C)=O 2356408759 OFRHCKMYTFSSTQ-ACBNEUFFSA-N 478.626 4.522 0 1 JJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@]1(O)[C@](C)(C(=O)O)CCC[C@]21C 2356751402 CUJCPWPCTMMLKM-UAIYVNENSA-N 452.547 4.813 0 1 JJAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95571185 UESSXGKYQCVSOE-UCNVEGJOSA-N 496.439 4.753 0 3 JJAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)N(Cc2cccc(OC)c2)C(=O)COC3)c1 205226128 MIHHYNOIHNPNGR-UHFFFAOYSA-N 458.558 4.908 0 3 JJAF c1cc(CN2CCc3cccc(CCc4nnn[nH]4)c32)cc(OCc2ccc3ccccc3n2)c1 3812011 SFDNMAKJRZORJH-UHFFFAOYSA-N 462.557 4.675 0 1 JJAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055734 IJMVAAQZOVCWNU-AHWVRZQESA-N 475.976 4.714 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCCC1 4152230 OMCAIOYVRVTINI-VWNXMTODSA-N 473.976 4.572 0 1 JJAF COc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)[C@H]3c3ccc4c(c3)OCO4)nc2)cc1 13491039 HRLBCKSHWMHNGK-HHHXNRCGSA-N 490.519 4.832 0 1 JJAF CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 15956452 XZPVIMICHLXINY-HXUWFJFHSA-N 479.554 4.606 0 1 JJAF biogenic Cc1ccc(OCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1 28007079 CULHDTXRYAAQLN-UHFFFAOYSA-N 457.371 4.804 0 1 JJAF COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 28820005 VCCYTIFUNPMUAI-FQUZAXHOSA-N 453.671 4.805 0 1 JJAF Cc1ccc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)cc1 35049855 UKKKJOVSZGYUPC-UHFFFAOYSA-N 460.603 4.616 0 1 JJAF CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2nccs2)cc1 43120002 WVDZQCYXZZHZIL-UHFFFAOYSA-N 472.632 4.849 0 1 JJAF CCc1c(CCNCCCCCCNCCc2ccc3c(c2C)OCO3)ccc2c1OCO2 45167916 VIUBAGHXWYPXNB-UHFFFAOYSA-N 454.611 4.540 0 1 JJAF O=C(Nc1ccc(I)cc1)N1CCc2sccc2[C@H]1CN1CCCCC1 45168198 GBTSRJHNYQGDIK-GOSISDBHSA-N 481.403 4.970 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCCC2)c(-c2ccc(F)cc2)n1 82140714 CTLYWSADNKVWSJ-UHFFFAOYSA-N 450.514 4.538 0 1 JJAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccc(N)c1 84653114 ATIPSKWMFROFBP-UHFFFAOYSA-N 476.602 4.954 0 1 JJAF CNC(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84731583 FTPLJMMOPRSQHD-QGZVFWFLSA-N 453.435 4.524 0 1 JJAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3c(C)noc3C)cc2F)CC1 103225278 FBBJLRYJOGDTPD-SANMLTNESA-N 464.585 4.829 0 1 JJAF C[C@]12CC[C@@H]3c4ccc(C(=O)N5CCCC5)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O 103255411 MDAUYQMRZOGCAE-UWSHLZAESA-N 486.656 4.707 0 1 JJAF COC(=O)c1c(S(C)(=O)=O)cc(-c2ccc(F)cc2)c2c1-c1cn(-c3ccccc3)nc1CC2 143226066 GXJFBQGLXUVDCV-UHFFFAOYSA-N 476.529 4.634 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(O[C@H](C)CN4CCCCC4)c3)oc2c1 168844763 JRPQVTLHGNRQSE-MOPGFXCFSA-N 460.578 4.998 0 1 JJAF CCOC(=O)N1C[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1 200614161 SMNNNMPJTRFTQR-YADHBBJMSA-N 464.518 4.528 0 1 JJAF COc1ccc(Cl)cc1C(=O)Nc1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1 205042248 KSYVTBAVTUUATQ-UHFFFAOYSA-N 459.974 4.654 0 1 JJAF COc1ccc2[nH]c(-c3c(O)nc4sc(Cl)cc4c3N[C@H]3CN4CCC3CC4)nc2c1 299830826 PPDVXGPIYKGZHM-INIZCTEOSA-N 455.971 4.713 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3ccccc3)c(-c3ccccc3F)c1=O)C2 299854988 CAAUTBHINKSZSN-LJQANCHMSA-N 484.527 4.985 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299874181 AYGSGKCLPZPMIP-QQSVUBKYSA-N 478.976 4.550 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299878063 IHAJJUQYWDSMLR-YEHREXKJSA-N 472.670 4.657 0 1 JJAF CC1(C)CC[C@]2(CO)[C@H](O)C[C@@](C)([C@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CCO)[C@H](O)[C@@H]2C1 473247725 GKSNIBLANHVYKJ-GTVIWBFRSA-N 494.757 4.525 0 1 JJAF C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl 584904905 WOQNVLPDIGPVKR-UHFFFAOYSA-N 464.957 4.542 0 1 JJAF in-vitro O=C(O)[C@H]1[C@@H](c2nc3nc(Cl)c[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010304 IKMHCODGSXSPDG-HREOTJLNSA-N 497.380 4.588 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc-2[nH]1 587081316 NQYMBHUGXMHWRS-UHFFFAOYSA-N 468.908 4.652 0 1 JJAF CC(=O)c1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587203030 HKNDQVFDCHKMPQ-XMMPIXPASA-N 471.513 4.867 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)/C(=C\c2cn(C)c3ccccc23)Oc2cc(OCC(=O)O)ccc21 587389753 JNBPCXIHTHOEJR-UDOMZQOHSA-N 496.519 4.827 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(-c3noc(Cn4ccnc4C)n3)c1)CC2=O 587466338 LCGIOLMWJMNWHV-QFIPXVFZSA-N 462.481 4.794 0 1 JJAF COc1cc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)cc1Cl 587546481 REESXOZFNDTZOP-RDGATRHJSA-N 483.904 4.812 0 1 JJAF Cc1c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cnn1-c1ccccc1F 587655354 DAWMYVGSXMLMEX-UHFFFAOYSA-N 460.415 4.663 0 1 JJAF CCN(CC)c1ccc(-c2nn(Cc3ccc(OC)c(OC)c3)c(=O)c3ccccc23)c(O)c1 587665470 QEWKNXCVAXTSRZ-UHFFFAOYSA-N 459.546 4.681 0 1 JJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1I 587739767 VTFRMLQEQDHYAL-MLCYQJTMSA-N 490.154 4.999 0 1 JJAF Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccncc1 653730548 RLIMJSGHBMXEDY-NQIIRXRSSA-N 488.583 4.589 0 1 JJAF Cc1ccc([C@]2(C3CCN(C(=O)C(F)(F)F)CC3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962713984 POXFMXXWKRSLBC-NZQKXSOJSA-N 498.467 4.685 0 1 JJAF Fc1ccc([C@]2(c3cccc(I)c3)NCCc3nc4ccccn4c32)cc1 962990734 UHJDMUNJYCRIRF-JOCHJYFZSA-N 469.301 4.516 0 1 JJAF COc1cc2c(cc1OC)[C@](C[C@H]1CCOC1)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963137528 FJZXIUQODLMIOV-OLILMLBXSA-N 472.585 4.655 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cc(F)cc(F)c1 1772589872 KGLQWMHPXYABBK-UHFFFAOYSA-N 455.549 4.878 0 1 JJAF NC(=O)NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1 1857533695 HWUNKRAMUWORKZ-UHFFFAOYSA-N 486.535 4.740 0 1 JJAF CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCC[C@@H]2O)ccc1C(=O)O 1857582945 XKLRWWITGUGRPX-NVQXNPDNSA-N 468.594 4.538 0 1 JJAF O=C(Nc1nn(Cc2nnc(-c3cccs3)o2)c2nc(C(F)(F)F)ccc12)c1cccs1 1857587635 ZQVJBSCGVQZMAL-UHFFFAOYSA-N 476.465 4.924 0 1 JJAF COc1ccc(CNC(=O)N2CCc3nc(=NCc4cccc(Oc5ccccc5)c4)[nH]cc3C2)cc1 1857604758 JBRWNOMYDFDRAF-UHFFFAOYSA-N 495.583 4.579 0 1 JJAF CC[C@@H]1[C@H](O[C@]2(C)OC[C@@H](C)C[C@H]2O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356371972 VBBBEPSYZZJGLL-UFGQTJBLSA-N 464.687 4.516 0 1 JJAF Oc1ccc(C=C(c2cc(O)cc(O)c2)[C@H](c2cc(O)cc(O)c2)[C@@H](O)c2ccc(O)cc2)cc1 2356526675 GCORPFHXPBERCR-NSOVKSMOSA-N 472.493 4.978 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCC[C@@H]2c3cc(O)ccc3N[C@H]12 2356653310 AWIZKVDSDWVHDG-AMKINELVSA-N 477.649 4.685 0 1 JJAF CC(=O)O[C@@H]1C=C2CC(=O)[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC(=O)[C@@H]3[C@@]2(C)CC1 2356733625 KUSQWTOLHRAUNV-KZJYYBCYSA-N 484.633 4.643 0 1 JJAF CN(C)c1ccc(CC(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccc(F)c(Cl)c4)no3)C2)cc1 61906084 RHWKILYTPOYTOJ-KRWDZBQOSA-N 484.959 4.734 0 3 JJAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O 8681973 BWGFZZHEFHFUHB-CPKIHRHESA-N 467.518 4.804 0 1 JJAF CCCN(C)C(=O)CN1C[C@H](c2cccc3ccccc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 13760904 HQYUSLKXUOBZCW-IEUSDUHPSA-N 460.574 4.558 0 1 JJAF CC(C)[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 27204835 ABFJCQMGZVMGNS-ILBGXUMGSA-N 476.617 4.724 0 1 JJAF CCCCc1nc2ccc(NC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28756772 UHAZQQFUVHRURW-UHFFFAOYSA-N 465.561 4.676 0 1 JJAF CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2NCC[C@@H]2c2ccc(Cl)cc2)CC1 29040987 YKILTYSZLRDQRW-NMVJMZGASA-N 489.491 4.834 0 1 JJAF COc1ccc(CN2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl 45194781 HSDQGCQDDMYHRS-HXUWFJFHSA-N 466.969 4.534 0 1 JJAF COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 68205915 DHCFQUMNNPDWHH-VUPRUQKZSA-N 484.478 4.753 0 1 JJAF Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)c1 70459596 UIBQZXPXJUWVIV-UHFFFAOYSA-N 458.484 4.654 0 1 JJAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)OCC(C)C)(c2ccccc2)c2ccccc2)n1 72171904 IPOVYLUROCXWIB-HSZRJFAPSA-N 478.545 4.721 0 1 JJAF O=C(NCCC1=CCCCC1)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 82081677 AUMZIFHRYUVXOG-UHFFFAOYSA-N 473.529 4.621 0 1 JJAF CC(C)COc1ccc(CC(=O)Nc2ccc(N3C[C@H](c4cc(F)ccc4F)[C@@H](N)C3)nc2)cc1 84619375 KTYCWUJULQBCDT-NOZRDPDXSA-N 480.559 4.507 0 1 JJAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4cc(Cl)ccc4[C@@H]3C2)CC1)c1ccccc1 100846100 SBWHRYGCOLHDTI-JHFSOIRNSA-N 486.081 4.915 0 1 JJAF Cc1ccc(C)c(-n2nc(C(=O)N[C@@H](CC(=O)O)c3ccc(-c4ccccc4)cc3)cc2O)c1 101564309 CWZMKQPKQPXFEJ-QFIPXVFZSA-N 455.514 4.808 0 1 JJAF CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C)c4n3)cc2)CC1 148578513 ZIITVMITEKPERB-UHFFFAOYSA-N 495.414 4.798 0 1 JJAF CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(F)(F)F 169309329 AGMANOLFSIXCKH-NRFANRHFSA-N 497.832 4.874 0 1 JJAF C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C(F)(F)C1)c1ccc(Cl)c(Cl)c1 202124114 FVERTOZXKDXXNN-GFCCVEGCSA-N 486.350 4.753 0 1 JJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2CCN(C)CC2)[nH]c1C 219070250 BIZFLNISZMJQQE-UHFFFAOYSA-N 453.590 4.614 0 1 JJAF COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1NCc1ccccc1 299819992 FSFGOQCNRGJWSQ-XZOQPEGZSA-N 461.558 4.899 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@@H]2c2ccc(Cl)cc2Cl)cc1 299870592 WNHWHFHOTYLCBQ-AVRDEDQJSA-N 474.369 4.615 0 1 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Cc1c(C)c2ccc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)c(C)c2oc1=O 2356764615 WGOXMLOOPJMVBX-MKKLIPOPSA-N 476.617 4.519 0 1 JJAF Cc1cc(C)c2nc(O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 8677525 DYFMLSXFNUPZLS-URXFXBBRSA-N 490.608 4.662 0 3 JJAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 760198 CKKKRTYQKNSWSA-RUZDIDTESA-N 457.574 4.850 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 768798 ZMJGOOGJJOGTGY-ZEYPLWLESA-N 499.995 4.566 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)NCc2ccccc2Br)cc1 769536 HSJKPMGLJWWJLT-UNMCSNQZSA-N 468.351 4.516 0 1 JJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 786190 ITZBTPKPGPEYGL-NHCUHLMSSA-N 494.510 4.675 0 1 JJAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055726 IJMVAAQZOVCWNU-RSXGOPAZSA-N 475.976 4.714 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 4202229 WRONSAPABBEVEG-XTEPFMGCSA-N 485.628 4.581 0 1 JJAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)c32)cc1 8604360 APGYKPVXRAQPHD-UHFFFAOYSA-N 464.953 4.667 0 1 JJAF O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1 13493021 VROFQJNNYWWTGM-UHFFFAOYSA-N 485.563 4.858 0 1 JJAF CCCCc1nc(-c2cccnc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742401 YDPSIXKUJXPCQH-UHFFFAOYSA-N 493.571 4.970 0 1 JJAF O=C(O)[C@@H](OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 26644226 PQAPWPWSTXNXTL-FTJBHMTQSA-N 464.993 4.890 0 1 JJAF CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC=O)CC2 27645712 FHROLVKJTGAQLL-SFHVURJKSA-N 487.574 4.502 0 1 JJAF COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27735561 JBHGXSAXTIYUJY-RTWAWAEBSA-N 483.417 4.675 0 1 JJAF CC(C)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 28703005 BNBMEVXDIOFKFC-QGZVFWFLSA-N 473.533 4.918 0 1 JJAF Cc1cccc(/C=C/c2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 29134079 MEQHKGBHZGFETC-BQYQJAHWSA-N 496.659 4.807 0 1 JJAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1OC 39183379 BUNQXNFBIJYRSI-FCHUYYIVSA-N 476.525 4.506 0 1 JJAF Cc1nc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)nc(C)c1C 40406654 ATTPTERJORBYCK-OAHLLOKOSA-N 457.191 4.705 0 1 JJAF COC(=O)c1cccc(Cl)c1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66078371 PPWODZWACLENLJ-UHFFFAOYSA-N 480.856 4.590 0 1 JJAF O=C(NCCCN1CCCC1)c1ccc(CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 82081802 VJBDQEFZBUUCLW-UHFFFAOYSA-N 483.037 4.609 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCc2ccccc2)cc1C 82191756 DEYTZLQMJHFMCE-FQEVSTJZSA-N 469.589 4.633 0 1 JJAF O=c1c2cc(Cl)ccc2n(Cc2ccc(-c3ccccc3)cc2)c(=O)n1CC1CCNCC1 95561670 SEEJKSCRMNPHTB-UHFFFAOYSA-N 459.977 4.532 0 1 JJAF COCCOc1ccccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nc(C)no2)cc1 96176972 FQFHIZLVKBLDRY-QHCPKHFHSA-N 487.560 4.841 0 1 JJAF CC(C)(C)n1nnnc1[C@H](Nc1ccc([C@@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccc(F)cc1 96909905 POEXTABAHPVQBN-YIXXDRMTSA-N 485.567 4.797 0 1 JJAF COc1ccccc1CN(C)CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 103251947 TUUXAEKZCBTWQT-UHFFFAOYSA-N 461.514 4.781 0 1 JJAF CC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCc1cccc(N2C(=O)C=CC2=O)c1)CC3 169346330 FZQHTSQPBMAWHV-PTYIDMFESA-N 498.623 4.733 0 1 JJAF Cc1ccc(S(=O)(=O)NCCCNc2nccn3cc(-c4ccc5ccccc5c4)nc23)cc1 206593769 MBRBHLUHQXHAJG-UHFFFAOYSA-N 471.586 4.638 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Cl)c(Cl)nc2[nH]1 586978525 VXIPOUOQKZWZES-VIFPVBQESA-N 480.975 4.738 0 1 JJAF CC(=O)N[C@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(Br)cc1 586985599 PTJJXAIPZVHNFF-GFCCVEGCSA-N 472.568 4.556 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(F)c(Br)ccc2[nH]1 587000131 MOQFWPSAWRYBBV-UHFFFAOYSA-N 454.049 4.706 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CNc5ccccc5Cl)[nH]c4c3)cc2)CC1 587062905 YCMTYVCYPGADMX-UHFFFAOYSA-N 489.023 4.828 0 1 JJAF Nc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332328 GCIPZMGDAXVNEU-UFHPHHKVSA-N 466.468 4.543 0 1 JJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(CO)ccc21 587357087 RWODSPUETSYHJB-GGXMVOPNSA-N 466.464 4.871 0 1 JJAF Cc1cc(I)cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1N 587571942 SINBVLJXMKNHCR-GCJKJVERSA-N 487.293 4.764 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(O)cc1OC(=O)[C@@H]2c1ccccc1 587609161 MMFLEDSVYLWIJU-QONNDPFASA-N 466.445 4.658 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(Cl)ccc3O)c(=O)c3ccccc23)cc1OCC 587669131 RMQGUPWWILREMG-UHFFFAOYSA-N 464.905 4.908 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587825146 GCVIGCFSZHZYNN-FNODVLLQSA-N 466.306 4.657 0 1 JJAF CCCc1cc2c(=O)n([C@@H](C)C(=O)n3nc(-c4cccc(F)c4)cc3OCC)cnc2s1 587871769 BLCHANMMXUZKBO-AWEZNQCLSA-N 454.527 4.713 0 1 JJAF COc1cc(OC)cc([C@@]2(c3ccccc3OC(C)=O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962619614 DXFHKCLXGBVITA-RBSBEOHCSA-N 491.584 4.815 0 1 JJAF COc1ccc2c(c1)[C@](c1ccc(C)cc1)(c1cccc(CN3CCN(C)CC3)c1)N[C@@H]1CC[C@H]21 962997741 TXHOBJMTSIUPFE-HQMADOEBSA-N 467.657 4.892 0 1 JJAF CN1CCN(Cc2ccc([C@]3(c4ccc(C(F)(F)F)cc4)NCCc4ccc(O)cc43)cc2)CC1 963341141 LPVJPIHQJWESQP-HHHXNRCGSA-N 481.562 4.596 0 1 JJAF CN1CCN(Cc2ccc([C@@]3(c4cc(F)c(F)c(F)c4)NCCc4cccc(Cl)c43)cc2)CC1 963390667 MSNZXTSFXSPZBN-MHZLTWQESA-N 485.981 4.942 0 1 JJAF CN1CCCc2cc(C=O)cc([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)c21 963447439 KFGSYCIEPDAMIX-LSYYVWMOSA-N 493.563 4.604 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963521017 AJQUGFFRPCJPIN-FIPFOOKPSA-N 461.558 4.820 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3OC)ncc2Cl)c1 1772582593 WBNROVQHGIUYRL-UHFFFAOYSA-N 475.940 4.995 0 1 JJAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc6ccccc56)c(=O)c34)C2)cn1 1772634461 COZVYVOIUYVFJY-OAQYLSRUSA-N 482.609 4.710 0 1 JJAF FC(F)(F)c1nc2ccc(NC[C@H]3CC[C@H](c4nnn5cnc6[nH]ccc6c45)CC3)cc2[nH]1 1772639222 ROJVEOOUPLXBAS-JOCQHMNTSA-N 454.460 4.887 0 1 JJAF COc1ccccc1C1CCN(c2nc(C3(C)CCC3)nc3ccc(N(C)CCO)cc23)CC1 1857540658 IYXHEPYZZHBMIL-UHFFFAOYSA-N 460.622 4.893 0 1 JJAF COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1 1911573830 CDZQINDPHHFTHS-FMNCTDSISA-N 459.523 4.507 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356510759 KOYNICXFSFFIPU-YTSJASFLSA-N 452.591 4.589 0 1 JJAF CC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)NC=Cc1c(CC=C(C)C)[nH]c2ccccc12)C(C)C 2356534538 LZMGVEBBGAACEJ-SVBPBHIXSA-N 494.680 4.797 0 1 JJAF CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@H]1CC=C(C)CC1 2356611704 HEVSYGGJPULUNF-ZILSFRPYSA-N 450.616 4.599 0 1 JJAF CC(C)[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O 2356856008 RVPFAKQTPDHESL-WSUHMEATSA-N 491.713 4.619 0 1 JJAF O=C(c1cccs1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1 61923897 RILDURXAWLMKTN-FSSWDIPSSA-N 482.968 4.989 0 3 JJAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NCCc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC 261149418 OOHSXVUDZOOJQR-DSWDUVLYSA-N 477.557 4.760 0 3 JJAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 776650 YNDJYMDHUPEKNS-AREMUKBSSA-N 487.600 4.858 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)cc1 4075609 JMNUMRRBXBBBJZ-XNMGPUDCSA-N 456.590 4.866 0 1 JJAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4296982 XFEJEBHUNWCVLW-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF CC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13560322 QJNGGDAAGROZDM-UHFFFAOYSA-N 481.983 4.879 0 1 JJAF COCCn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)ccc21 13862559 XWTGFUGJJCIZRY-XBXARRHUSA-N 498.048 4.796 0 1 JJAF CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2nc(-c3ccc(Cl)cc3)no2)CC1 14959770 KFEMNDSSCUFFIG-UHFFFAOYSA-N 477.996 4.996 0 1 JJAF CCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC 26377450 HLODOMVWBMXYIN-UHFFFAOYSA-N 484.501 4.897 0 1 JJAF Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N3CC2 27216896 ARDFFCMLUIODAO-QHCPKHFHSA-N 464.352 4.798 0 1 JJAF CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ncccc3c2)[nH]1 40953779 NEJITWNNMZHAAU-DEOSSOPVSA-N 461.610 4.664 0 1 JJAF O=C(C=C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 43080508 UVLJMOWGODVTHE-HHHXNRCGSA-N 471.576 4.532 0 1 JJAF COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)[C@H](C)CO)c2O1 59777459 YWIUATOYHNLUNP-JOWJHRDDSA-N 456.535 4.662 0 1 JJAF biogenic COC(=O)[C@@H](c1ccccc1)[C@H](Nc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1 66252143 VVYXGXQENAHCLE-BJKOFHAPSA-N 467.518 4.537 0 1 JJAF CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@@H](C)C4)n3)cc2)C1=O 72124682 CJKNWDMOYREEON-LJQANCHMSA-N 452.574 4.540 0 1 JJAF COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c4ccccc4)n3n2)cc1 72125722 XCYYIXALRSAHCM-UHFFFAOYSA-N 489.539 4.645 0 1 JJAF CC(C)c1nc2c(NCc3ccc(F)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82185955 CQSBJOOBRZFKTN-UHFFFAOYSA-N 453.440 4.587 0 1 JJAF COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)nn3)c3cccn3-c3ccc(Cl)cc32)c1OC 84671597 XGSGCOCEMJCJIW-FYYLOGMGSA-N 494.935 4.689 0 1 JJAF CN1CCC[C@H]1CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95588194 LZUBRBPDQNOPAH-DEOSSOPVSA-N 452.562 4.650 0 1 JJAF CN(c1ccccc1)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12 95596178 OWGKISBSAXHYAG-UHFFFAOYSA-N 455.952 4.593 0 1 JJAF C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)cc3F)c2)C[C@@H](C)N1 95598583 GOWHJDTUNRCBPU-GASCZTMLSA-N 463.575 4.681 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 95867897 QYNZWUQEWSOVAR-DEOSSOPVSA-N 492.595 4.640 0 1 JJAF Cc1c(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)oc2ccc(Br)cc12 113657080 BQYRVARYDSJDJF-NRFANRHFSA-N 496.283 4.743 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cc(C)cs3)cc2[nH]1 138765703 OZMQYKFWCDLGFN-LFPIHBKWSA-N 462.531 4.522 0 1 JJAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N)CC5)cn4)nc32)CC1 169309294 OPJBZLDDGJGVCQ-IZAXUBKRSA-N 456.598 4.797 0 1 JJAF Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc12 169353329 UKFYJPDSZJDQJK-UHFFFAOYSA-N 475.372 4.916 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695233 CMZVXOQOJGOXSB-ZEQRLZLVSA-N 475.541 4.860 0 1 JJAF COc1ccc2cc3n(cc-2/c1=N/CCCCOc1cccnc1)CCc1cc2c(cc1-3)OCO2 169725120 MRFANPAKFKPOJX-HYOGKJQXSA-N 469.541 4.708 0 1 JJAF O=S(=O)(c1cccc(Nc2nc(Cl)nc3cccc(-c4ccccc4)c23)c1)N1CCOCC1 198392107 SOGWIWNKUJOJIS-UHFFFAOYSA-N 480.977 4.715 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@H](Cn5cc6cccnc6n5)C4)cc23)ccn1 200856727 WSFHHAZYYHMWRY-AVRDEDQJSA-N 465.561 4.667 0 1 JJAF CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cncc(I)c1 224877160 OFZSZTDSDMQFKK-UHFFFAOYSA-N 487.297 4.590 0 1 JJAF Cc1cc(NC(=O)c2ccc(Cl)cc2CF)cc([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1F 226060933 RUDCCYVGGYJJHI-PXARDIRTSA-N 455.839 4.703 0 1 JJAF O=C(NCCc1ccncc1)C1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c3ccccc23)CC1 299856639 KIGZJZVUYNGXBZ-UHFFFAOYSA-N 487.003 4.614 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1OC 587072572 YUTTYPVPTUVTEO-QGZVFWFLSA-N 459.930 4.820 0 1 JJAF 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COC(=O)C[C@@]1(c2ccccc2C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587712764 QMEFTLOIEZKWJE-WYRIXSBYSA-N 460.265 4.948 0 1 JJAF COC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587761041 NINXSQSXGHVDBA-LZDHAAFVSA-N 499.421 4.528 0 1 JJAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587762738 UNGLMEAIAZLKDG-GTAYFMOCSA-N 499.421 4.528 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587791273 KUVADTXFVDSERE-SJODRWRQSA-N 459.403 4.663 0 1 JJAF C[C@H](Oc1ccc(CC[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1)C(=O)O 587795003 PXMGXKLZIPWRKR-QLEMLULZSA-N 450.348 4.822 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2cccc(Cl)c2Cl)N[C@H](C(=O)O)Cc2cccc(F)c21 962926606 XYBYVBQVGYGEOF-CYFREDJKSA-N 474.315 4.949 0 1 JJAF COc1ccc(C=O)cc1COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962969422 FFIXJSKHIRMOFB-YKSBVNFPSA-N 487.886 4.707 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@](c3ccccc3F)(C3CCN(C(=O)OC(C)(C)C)CC3)c3cccc1c32 963020424 FWXLFSUMJQXHID-KWMCUTETSA-N 479.596 4.770 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccc(-n3ccnc3)c(Cl)c1)N(C(=O)c1ccccc1N)CC2 963138003 JBTBLDWGCBZALX-VWLOTQADSA-N 488.975 4.913 0 1 JJAF CCc1ccc([C@]2(c3ncccc3C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963155393 YIDJBMZEJREWFI-FNZWTVRRSA-N 479.602 4.947 0 1 JJAF Cc1nc2ccc([C@]3(O)CC[C@H](O)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2F)[nH]1 1857575432 JBJQVINNHLYPLR-DBOTXTLRSA-N 463.475 4.814 0 1 JJAF COc1ccc(OC)c(CCN=c2[nH]c3cnc(-c4cccc(OC(F)(F)F)c4)cc3n2C)c1 1857580893 FPGMQINNAYNZEL-UHFFFAOYSA-N 472.467 4.628 0 1 JJAF C[C@H]1CN(C(=O)Nc2cc(-c3cn([C@H]4CC[C@@](C)(O)CC4)c4cnccc34)ccn2)C[C@@H](C)O1 1911577851 DVAPZHWLOXXNFN-CNFHUIMDSA-N 463.582 4.606 0 1 JJAF COC(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 95565976 QRHGBMONZOGJMO-UHFFFAOYSA-N 459.586 4.890 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCc1ccccc1F 4204670 GTHJCKYVSHYIOK-RSXGOPAZSA-N 462.521 4.684 0 1 JJAF Cc1c(C(=O)N(C)Cc2cscn2)sc2ncnc(NC[C@H]3CCc4ccccc4O3)c12 11995401 VFZXOLXXBIKZFW-QGZVFWFLSA-N 465.604 4.534 0 1 JJAF COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(N)=N4)cc2)cc1 13450199 FMJQMTWFRARHDC-UHFFFAOYSA-N 471.582 4.976 0 1 JJAF COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(C)n5C)cc2)cc1 13451100 SGOORAUJIGKLFK-UHFFFAOYSA-N 461.587 4.676 0 1 JJAF CCOC(=O)[C@H]1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn23)C1 13607377 RRWKQWNTMGJLLA-INIZCTEOSA-N 460.361 4.652 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(CN[C@@H](CO)C2CCCCC2)cc1-c1ccccc1C)C(=O)O 13802298 ZPNGKLKMBATBLI-UIOOFZCWSA-N 498.689 4.629 0 1 JJAF O=C(CCCN1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 13820533 LUVYIFHCURAHPR-MUUNZHRXSA-N 485.653 4.736 0 1 JJAF CS(=O)(=O)Oc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 13981485 KHHAYRQKHXESOJ-TZRRMPRUSA-N 487.524 4.521 0 1 JJAF CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 17224239 CYIRYOABMSXHDK-HNNXBMFYSA-N 451.403 4.522 0 1 JJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N(C)C)ncc2C1 26647207 YUOYSSGZLHUBKV-HHHXNRCGSA-N 485.676 4.989 0 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CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094306 BPFHXLYKZFEZRE-OYRHEFFESA-N 456.598 4.763 0 1 JJAF O=C(Nc1cc[nH]n1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 103263338 BNHSHPGYYAEALU-UHFFFAOYSA-N 451.958 4.985 0 1 JJAF Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)C[C@@H]3CCCCN3C5)c(=O)c2)cn1 113109758 FYKBURBGYGNUQC-NRFANRHFSA-N 454.574 4.522 0 1 JJAF O=C(N[C@H]1CC[C@H](CNc2nnnn2-c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl 117716405 WABSPWAORLAVAZ-FZNQNYSPSA-N 478.906 4.735 0 1 JJAF O=C(O)C1CN(Cc2ccc(-c3noc(CCC[C@@]4(c5ccccc5)CCCCC4=O)n3)cc2)C1 169705910 DCTNVPWTYWEZEV-MUUNZHRXSA-N 473.573 4.657 0 1 JJAF Oc1ccc([C@H](O)[C@@H]2c3cc(O)cc(O)c3[C@@H](c3ccc(O)cc3)[C@@H]2c2cc(O)cc(O)c2)cc1 199529769 PRITZUOAMIVROM-KWNVVKLJSA-N 472.493 4.667 0 1 JJAF O=C(N[C@@H]1CCCCN(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205013486 IBBWAFLNQALQIU-LJQANCHMSA-N 461.516 4.688 0 1 JJAF COC1(C(F)(F)F)CC(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1 206119176 PTEZEOLABNJMAJ-UHFFFAOYSA-N 471.439 4.770 0 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JJAF O=C1c2ccc(O)cc2O[C@]2(C[C@H](NC(=O)C(F)(F)F)c3ccsc32)[C@@H]1c1ccc(F)cc1 587330257 NQPWQCVEDRJNNL-AQOAWAETSA-N 477.435 4.971 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346421 BSWUVMHIGDPRQZ-IGKIAQTJSA-N 462.473 4.535 0 1 JJAF O=C(NC1CC1)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(Cl)cc1 587622037 VBLWFGFKJMKYCX-UHFFFAOYSA-N 457.715 4.583 0 1 JJAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587705850 NSSGYERDLXNBGZ-MLCYQJTMSA-N 462.285 4.678 0 1 JJAF CCCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587797622 WKUNDYMLRDMPGS-PSLXWICFSA-N 478.358 4.553 0 1 JJAF COC(=O)c1c(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)sc2c1CCC2 587856532 IFZJITLLMIRLGX-RKFFSXRUSA-N 495.414 4.703 0 1 JJAF CC(=O)c1ccc2c(c1)[C@]1(CCNc3c(C)cccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962617806 CAGJPCGPILMRHZ-HFZDXXHNSA-N 450.535 4.503 0 1 JJAF CCOC(=O)CCCC[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962759551 CAARBEFFKYVJDU-NZQKXSOJSA-N 469.450 4.978 0 1 JJAF O=C1CCC[C@]2(c3cccnc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963020772 QSEKZBRUQSUXJW-DWACAAAGSA-N 499.954 4.978 0 1 JJAF CN1C(=O)C[C@H]2CN[C@H](c3ccnc(-c4ccc(OC(=O)c5ccccc5)cc4)n3)c3cccc1c32 963026010 NCMSXFBIPPXXCG-DCFHFQCYSA-N 476.536 4.506 0 1 JJAF COc1cc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1 963150756 SFUTXOAPVVGWON-ZFWWWQNUSA-N 476.448 4.645 0 1 JJAF COc1ccc(Br)c2cc([C@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)oc12 963233718 PYRLHTNZHLQGCB-WZONZLPQSA-N 467.319 4.615 0 1 JJAF NC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772569943 WQORDHFXXKWRNB-STWPSATFSA-N 480.572 4.646 0 1 JJAF COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 1857588232 KQYVDEWSKFDTLI-UHFFFAOYSA-N 471.601 4.827 0 1 JJAF O=C(NC1CCCC1)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)cc4)cnc3cn2)cc1 1857599457 FHVJGYJJODJGHH-UHFFFAOYSA-N 465.557 4.628 0 1 JJAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCC(F)(F)F)c2cnccc12 1857747828 WCMRGMBGNDBJFG-UHFFFAOYSA-N 485.919 4.619 0 1 JJAF CCC=C[C@@H]1CC=CC=C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)C=CC[C@H](C)C=CC=C(C)C=CC(=O)O1 2356712814 OYPWVSHNWVXFOC-VFUWEUPGSA-N 456.623 4.740 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4045609 HREGMOQYISFNRE-AHKZPQOWSA-N 471.601 4.646 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OCC)ccc1OC 4053361 JIGWCSVLTURVPY-IAPPQJPRSA-N 488.584 4.943 0 1 JJAF CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(N)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C 13553981 GGDKNYPWJCZLCW-JWQCQUIFSA-N 473.683 4.581 0 1 JJAF COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1ccncc1 13860476 UCVRBCJUBLXBOT-QHCPKHFHSA-N 478.955 4.909 0 1 JJAF O=C(COc1ccc(C(=O)O)cc1)COc1ccc(C(=O)OCCCCCc2ccccc2)cc1 27193724 OROHSRCUYQTVBD-UHFFFAOYSA-N 476.525 4.982 0 1 JJAF COc1ccc([C@@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27735535 CZUNSFMGZFHOTR-UXHICEINSA-N 483.417 4.675 0 1 JJAF Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C[C@H]3C=CC(=O)N3Cc3ccccc32)c(Cl)c1 28824049 OXCLWDVDHQWXLM-HXUWFJFHSA-N 489.934 4.967 0 1 JJAF O=c1cc(-c2ccccc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1 36222882 MRUZHPQFENMWTJ-ZGOJTZKKSA-N 474.484 4.901 0 1 JJAF CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O 72106168 CYBICBBHMXTCRI-HXUWFJFHSA-N 457.526 4.934 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CO)COCc3ccccc3)co2)cc1 82074181 UVFBYBSIBKKOAG-QFIPXVFZSA-N 452.551 4.608 0 1 JJAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130725 ZLFHVPFMJSPKIP-HSZRJFAPSA-N 476.552 4.611 0 1 JJAF CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)C2(C(F)(F)F)CCC2)C1(C)C)c1ccccc1 84708181 FHORMJDDSQVBKZ-QGZVFWFLSA-N 493.530 4.571 0 1 JJAF CC(C)(C)OC(=O)N1CCC(Cn2c(=O)c3cc(Cl)ccc3n(Cc3ccccc3)c2=O)CC1 95561215 ZKUJBIKPUHYDMK-UHFFFAOYSA-N 483.996 4.512 0 1 JJAF C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C(=O)[C@@]3(C)C4=C(CC[C@]3(C)[C@@H]12)C[C@]12CC[C@H](O1)C(C)(C)[C@H]2CC4 95908891 TVWIFBVUGIGCLS-ZFQCLLQJSA-N 486.693 4.971 0 1 JJAF biogenic,in-vitro OC[C@H]1C[C@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 96274021 RCNOZNMHXCFQMD-MSOLQXFVSA-N 464.418 4.831 0 1 JJAF COc1ccc([C@@H]2C3=C(CCCC3)Nc3nc(-c4ccc(N(C)C)cc4)[nH]c(=O)c32)cc1OC 103162540 IPXQWCADFZORAB-HSZRJFAPSA-N 458.562 4.906 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1cc(F)c(F)c2c1CN(C(=O)OCc1ccccc1)CC2 144005979 XMVPHPUUVCLVDG-UHFFFAOYSA-N 467.468 4.962 0 1 JJAF COc1ccc(COc2nc(N3CCC4(CC4)C3)ncc2C(=O)NCc2ccccc2)cc1Cl 144869667 OTAQSGAVWQKRBH-UHFFFAOYSA-N 478.980 4.638 0 1 JJAF C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2Cl)c1 146942666 RLDBCYQTWCLZLY-UHFFFAOYSA-N 453.905 4.641 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5F)C4)cc23)ccn1 147820082 FDWJOEOLZSNIIF-LJQANCHMSA-N 461.516 4.606 0 1 JJAF CCOC(=O)[C@H]1[C@H](c2ccc(C(C)C)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169292194 VDPQBRQFCNNNCG-DRMXPCRNSA-N 476.447 4.871 0 1 JJAF COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OCCO 169334514 ASSXLIYUENVYMQ-AHCIIZGASA-N 463.574 4.848 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](CO)(Cc5ccccc5)C4)cc23)ccn1 203725277 HVYQYAFNZIVIOS-QDPGVEIFSA-N 454.574 4.827 0 1 JJAF CCO[C@]12c3c(OC)cc(OC)cc3O[C@@]1(c1ccc(OC)cc1)[C@H](c1ccccc1)C[C@H]2O 238746584 TZBJOKAAWJZDJI-MKLBEGSSSA-N 462.542 4.781 0 1 JJAF CC(C)c1cccc2c1NC(=O)[C@@]21N[C@H](c2ccccc2)[C@H](c2ccccc2)[C@]12CN(C)CCC2=O 299811353 LSZPDVRBFKBRMG-WFFVHEBKSA-N 479.624 4.977 0 1 JJAF CCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)cc1 299831804 ZJXJHLANSMVDSH-JOCHJYFZSA-N 482.631 4.892 0 1 JJAF CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CC[C@@H](CC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)NCCN(CCN)CCN 299846909 KKWDSUDAVITOOA-FAFIDUEOSA-N 460.795 4.869 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(F)cc(Br)cc2[nH]1 587000278 PTCHGMHHKBVCAA-UHFFFAOYSA-N 454.049 4.706 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc([C@H](N)N=O)cc5[nH]4)c3n2)cnn1C 587129348 IIKDWKDAEUYGFE-HSZRJFAPSA-N 491.506 4.604 0 1 JJAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CCC(O)CC1 587236909 HLCPHRZBDUAKBI-UHFFFAOYSA-N 478.309 4.999 0 1 JJAF CC(=O)N1CCN(c2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2Cl)CC1 587510716 ZPZFIBDHBWIVIY-SANMLTNESA-N 452.982 4.768 0 1 JJAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCCC(=O)O 587593062 BTTLZMAMSHRZRF-ZEQKJWHPSA-N 464.470 4.521 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(OCC2OCCO2)cc1)C1CCC1 587615727 HCYLIDSLFWUSAB-NAKRPHOHSA-N 474.509 4.801 0 1 JJAF O=C(C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)n1ncc2ccc(Cl)cc2c1=O 587651532 VUNDSCQGBZQDJP-UHFFFAOYSA-N 450.753 4.909 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cn4ccc(C)cc4n3)c(=O)c3ccccc23)cc1OCC 587668429 AQULNTHOWSSFRQ-UHFFFAOYSA-N 468.513 4.506 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587715914 YHZWSBQYKCBLRX-WYRIXSBYSA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cnc(N)s2)(c2ccccc2Cl)N1 587854158 QEGQMDHCGRKCRD-DGIBIBHMSA-N 452.780 5.106 0 1 JJAF N[C@@H]1C[C@H](C2CCCCC2)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962928063 QRUNGHQFIHSVNT-RSYUDSDASA-N 450.579 4.686 0 1 JJAF Cc1sc2c(c1C)CCN[C@]2(C)CC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 963015412 BAGHIJBAAMAVHF-OAQYLSRUSA-N 486.991 4.532 0 1 JJAF CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)c1[C@@]1(C)NCCc2cnc3c(OC)cccc3c21 963067157 OALTVALTYOIWET-HHHXNRCGSA-N 490.991 4.977 0 1 JJAF CC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179661 MPCOASGHQQTZAP-AEFFLSMTSA-N 465.777 4.809 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H](F)[C@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963185582 RRHMMOCYSONXQV-GQIGUUNPSA-N 480.886 4.522 0 1 JJAF CC1(C)CCc2c(sc(N)c2[C@]2(c3ccncc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C1 963228128 IAUPDDKFTOTVCT-RBISFHTESA-N 484.625 4.679 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)[C@H]1CC[C@H]2Cc2cc(Br)ccc2C1 963238422 YVJVMAPGXVWTPJ-QJKDOOOXSA-N 463.375 4.617 0 1 JJAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](N[C@@H]1CCc2ccccc21)C3 1772590659 PSJADNCFUGFBRC-SIKLNZKXSA-N 457.599 4.649 0 1 JJAF COc1cc2ncnc(Nc3ccc(Cc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN1CCCC1 1772604557 GFPQRHXCPZSHRH-SOFGYWHQSA-N 494.599 4.958 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC3CCC3)c12 1772623952 IBZHLYDKXOKXKN-OAHLLOKOSA-N 485.585 4.616 0 1 JJAF Fc1cc(F)cc(-c2nc(CN3CCN(c4ccnc5cc(-c6ccncc6)ccc45)CC3)no2)c1 1857590552 BVYWUEJLDXZURV-UHFFFAOYSA-N 484.510 4.947 0 1 JJAF COc1cccc2c1CCC[C@@H]2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 1857656917 KSHWDEXTHUSOBP-OAHLLOKOSA-N 454.456 4.878 0 1 JJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356836621 AAEWYYJWMMFWRM-WYMDQGHQSA-N 478.701 4.571 0 1 JJAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 61920989 MJKHLMAZGPHCNJ-HSZRJFAPSA-N 481.681 4.781 0 3 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 788805 VFZJQDVLFQRMHS-COCFBSJVSA-N 475.416 4.805 0 1 JJAF Cc1ccc(CNc2nc3nc(C)c(CCC(=O)Nc4cccc5ccccc45)c(O)n3n2)cc1 21804180 IBCBKNBLCQPVJD-UHFFFAOYSA-N 466.545 4.783 0 1 JJAF COC(=O)c1cc(NC(=O)c2cccc3[nH]c(-c4ccncc4)nc23)ccc1OC(=O)c1ccccc1 28351656 AIRHVTHEZQAJNG-UHFFFAOYSA-N 492.491 4.883 0 1 JJAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC=C(c4ccc(Cl)cc4)CC3)CN(C)[C@@H]1C2 28950411 HDLKZPVVWCGZOT-TZBSWOFLSA-N 451.010 4.700 0 1 JJAF CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(C)n4)cc3)nc2n1 28980035 AYDUKKLNEOXCBX-UHFFFAOYSA-N 467.602 4.840 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@@H]2CCCC(=O)[C@@]2(C)CC[C@H]1C)OC(C)=O 29399435 CFAQHNXFFGIQEX-DZPMMYHSSA-N 450.572 4.522 0 1 JJAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CC(c3ccccc3)(c3ccccc3)C[C@@H]2C1 29462372 FKDOUOQXDBGJMU-YADHBBJMSA-N 476.020 4.884 0 1 JJAF O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCc2c[nH]cn2)ccc1Cl 34309394 RZVLQUAGMVZGPM-UHFFFAOYSA-N 455.046 4.774 0 1 JJAF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 40165337 QYXNIRQICOBIAE-CSLWLMPESA-N 475.563 4.572 0 1 JJAF endogenous,in-man NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3c(F)cccc31)CC1CC1)CO2 40943614 RGWFYUYDDNFMLT-GOSISDBHSA-N 453.533 4.514 0 1 JJAF in-vitro COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3cccc4ccccc34)c2cc1OC 82119678 HOADOCPZLTVDBV-GOSISDBHSA-N 458.562 4.621 0 1 JJAF CC[C@@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143541 LGTSEOHWQIVJTF-FRQCXROJSA-N 456.587 4.688 0 1 JJAF O=C(NC[C@@H]1CCCO1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 82193790 JMPCHCLFGKTYFG-GOTSBHOMSA-N 489.601 4.644 0 1 JJAF C[C@H]1CCCN1CCOc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 101008012 KHZONJYOJMWNJP-SXTNBDNLSA-N 495.110 4.737 0 1 JJAF COc1cccc(Nc2cc(-c3cccc(-c4cc(C(=O)O)ccc4O)c3)nc3c2C(=O)NCC3)c1 116991407 DKWORXHMSDSBBN-UHFFFAOYSA-N 481.508 4.858 0 1 JJAF Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C5CCCCC5)cc4)cs3)cccc2n(C)c1=O 117159901 AVGRXCGZLZSSPC-UHFFFAOYSA-N 488.613 4.590 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1csc(C)n1)CC2 143972269 SYWRPNJDHZNZMA-UHFFFAOYSA-N 470.522 4.588 0 1 JJAF CCN(C(=O)C1CCOCC1)c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1 144142797 WPKVXTNRSMLNFW-HXUWFJFHSA-N 472.589 4.723 0 1 JJAF COc1cccc([C@@H](C)CC(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)n1 144262326 RIYGMTIOBGEVFX-KRWDZBQOSA-N 492.547 4.611 0 1 JJAF O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(CN3CC[C@H](F)C3)cc2C1 166147998 RSIQUNVZXJELTD-QFIPXVFZSA-N 483.547 4.682 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(C(C)(C)C)cc3)C2)n1C 169362013 KBYDKOYJEQUBOE-CPJSRVTESA-N 451.640 4.832 0 1 JJAF CC(C)(C)OC(=O)N[C@@]12CC[C@@H](Cc3ccccc3C1)[C@H]2NS(=O)(=O)c1ccc(Cl)s1 253689629 ONRLTJITOQYFJI-LYLBAIIYSA-N 483.055 4.521 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299874886 CBMYCNRSMCOXMQ-RZOYVRNHSA-N 452.570 4.588 0 1 JJAF CCOC(=O)[C@H]1c2nc3cccc4c3c(c2CCN1C(=O)OC(C)(C)C)-c1ccccc1C4=O 587105013 LLQLVNXFBBHFAC-HSZRJFAPSA-N 458.514 4.844 0 1 JJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc(C(F)(F)F)cnc4[nH]3)o2)c1 587156979 FRQFLNNSEQYYOT-UHFFFAOYSA-N 456.197 4.714 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@@H]5c5cccc(F)c5)[nH]c4c3)cc2)CC1 587162027 GQIYEWLKWCFELQ-JWQCQUIFSA-N 483.591 4.973 0 1 JJAF CC(C)COc1cc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587201739 BVZWQMOCVOBSHN-SFHVURJKSA-N 490.354 4.802 0 1 JJAF O=C(NCCc1nc2cc(Br)c(Br)cc2[nH]1)OCc1ccccc1 587227878 AEZHVVTXDUEZSN-UHFFFAOYSA-N 453.134 4.557 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(F)(F)C1 587331456 JNFHIVLLQSZITI-WMZHIEFXSA-N 463.452 4.905 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355660 ZBNPROGQYOQTJT-WDJDUZKASA-N 450.462 4.603 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](Cc1ccc(S(C)(=O)=O)cc1)(c1ccc(C)nc1)CC2=O 587489750 VUGCSVZRURQWRS-AREMUKBSSA-N 465.571 4.555 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567785 ADQPSWWMODPNJJ-OPJGWUQDSA-N 461.514 4.858 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1sc(Br)c2c1OCCO2 587613045 NCRJYIHBHNSWEQ-CJNGLKHVSA-N 461.289 4.690 0 1 JJAF Cc1nn(CCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1Br 587656294 FKTDRMDQGJCFDZ-UHFFFAOYSA-N 469.314 4.509 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587694835 IHBBIXMOMQHJKF-LAJNKCICSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccccc3)Cc3nc(N)sc32)N1 587857452 KITJKXIEGGIRQA-PVSQZPHNSA-N 458.400 5.135 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCn1nc(C(F)(F)F)cc1C1CC1 587867605 ATOVXEHNICEDMZ-UHFFFAOYSA-N 473.377 4.796 0 1 JJAF CCn1ncc(-c2cc(C(F)F)nc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)c1C 587868859 VAPZGYDGQVKXNK-UHFFFAOYSA-N 479.413 4.881 0 1 JJAF COc1cc(C(=O)NCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1 653699907 LHAORNIMHMDHKB-QGZVFWFLSA-N 475.618 4.831 0 1 JJAF CC(C)CN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12 653733719 SFFXOUFDPVQSKE-UHFFFAOYSA-N 457.548 4.882 0 1 JJAF COc1cc2c(cc1[C@@H]1c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)O[C@H](C)C2 962630798 PYOAVJNKSQIIQL-QIAKTKIMSA-N 481.545 4.557 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2cccnc2)(c2ccc(F)cc2F)N1 962922267 QWUOLMQFRVMHIA-AHKZPQOWSA-N 474.463 4.749 0 1 JJAF COc1cccc2cc3c(nc12)C1(CCN(Cc2cc(Br)cs2)CC1)NCC3 963049738 ANBHULRLAQNZJU-UHFFFAOYSA-N 458.425 4.704 0 1 JJAF COc1ccc(OC)c2c1CCC[C@@]21c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134120 BLQXWEDLBBYHGG-GDLZYMKVSA-N 488.584 4.582 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)cc1 963140130 JHHSVQZCQLPOMA-RTWAWAEBSA-N 494.569 4.933 0 1 JJAF C[C@]1(c2cnc(Nc3cccnc3)s2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182992 PRWINTQPICZBKO-ORAYPTAESA-N 468.888 4.816 0 1 JJAF Cc1nc(N2CCCCC2)sc1[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963183655 JRFCZHLAYOAMPT-CJNGLKHVSA-N 459.921 4.802 0 1 JJAF Cc1c(O)ccc2c1[C@](c1ccc(C3OCCO3)cc1)(c1ccc(C(F)(F)F)cc1)N[C@H](C(=O)O)C2 963491388 NDHICFGHPWKSOF-LVXARBLLSA-N 499.485 4.656 0 1 JJAF CCSC1=N[C@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1[C@@]21c2nn(C)cc2CCN1C 963956600 YYAFLMWFTPZIAO-KCWPFWIISA-N 455.631 4.638 0 1 JJAF FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1 1772579663 XZQBJKPCLITHDB-UHFFFAOYSA-N 490.559 4.522 0 1 JJAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cc3ccccc3cn2)n1 1772587146 SMEKLBAFIFJRDE-GOSISDBHSA-N 490.567 4.952 0 1 JJAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2cc[nH]c3nccc2-3)cc1 1772614824 SKFNRSXADVNTQX-UHFFFAOYSA-N 455.449 4.553 0 1 JJAF COc1ccc(-c2ccccc2F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772617971 SBONHKRUPKOOFP-UHFFFAOYSA-N 491.500 4.594 0 1 JJAF O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1 1772650971 QVAPANNCURBPSO-UHFFFAOYSA-N 452.558 4.639 0 1 JJAF Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1 1857535366 BXZODUUCJBMAQB-CHOKWEPUSA-N 488.636 4.524 0 1 JJAF CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21 1857563116 GGBFASGLUFFKGJ-UIOOFZCWSA-N 482.559 4.925 0 1 JJAF CC(C)=CCCC1=C2[C@H](C[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CC[C@H](O)[C@H](C)[C@@H]4[C@@H](O)C(=O)[C@]23C)OC1=O 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CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 13741766 NLXASJVETPACMT-OAQYLSRUSA-N 451.611 4.505 0 1 JJAF C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(C(=O)N[C@@H](C)c1ccccc1)CC3 13817410 LSHLYBFWLDQLRQ-PMACEKPBSA-N 457.574 4.951 0 1 JJAF CCCCCNC(=O)Nc1c(OCCCN2CCN(c3ccccc3)CC2)cccc1N(C)C 13827577 WCEUIQJKUJZNNO-UHFFFAOYSA-N 467.658 4.655 0 1 JJAF CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1 36338847 YJOMLCNZKKWNEJ-UHFFFAOYSA-N 498.656 4.779 0 1 JJAF Cc1cc(-c2nc3cncc(-c4cccc(CN5CCC[C@@H]5Cc5cccnc5)c4)c3n2C)nn1C 45194488 DJTFJFZSTLCHIE-XMMPIXPASA-N 477.616 4.946 0 1 JJAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)no1 71329365 MLJUIQJCBVUXAI-UHFFFAOYSA-N 478.357 4.705 0 1 JJAF CCCCN(CCCC)CCNC(=O)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1 82081841 AWXCBETZSPNURG-UHFFFAOYSA-N 482.650 4.965 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680435 HSUTUXIRAOUEMZ-XMERXJNXSA-N 499.627 4.571 0 1 JJAF COc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 96940050 NGIZLVDUIAGJQR-UHFFFAOYSA-N 455.543 4.797 0 1 JJAF Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21 101168489 GVSOLJFUJAQHMA-OYRHEFFESA-N 486.624 4.950 0 1 JJAF CCCNS(=O)(=O)CCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114978562 ONSIMIIELDCPCL-DEOSSOPVSA-N 477.070 4.747 0 1 JJAF CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC2CCCCC2)cc1 169311437 IFJMXDFIGLLVMW-UHFFFAOYSA-N 491.636 4.889 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)CC1(c2ccccc2)CC1 206925081 GIFGPWDMCTVGIL-QHCPKHFHSA-N 482.989 4.856 0 1 JJAF O=C(NCCC(F)(F)F)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207104574 OYPRORYSWJZJSE-SNVBAGLBSA-N 493.536 4.511 0 1 JJAF NC1=NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1C1CCCCC1 218942539 ZLKGTRXPEZYJEM-UHFFFAOYSA-N 491.227 4.945 0 1 JJAF CC1=CC[C@H](/C(C)=C\[C@H](C)/C=C\[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]3O)[C@@H]2C)O[C@@H]1C 255224185 KVOZEAQGUZJOOD-IZEQEPMLSA-N 487.681 4.610 0 1 JJAF C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O 255272882 VFWGQUZLHBLDFF-SCKNGHLKSA-N 486.693 4.578 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)c1ccnc2ccccc12 261115098 IQGWEXBXERIPCR-HZCBDIJESA-N 483.616 4.877 0 1 JJAF COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1 473099659 HCHRWGMYPOWUFG-UHFFFAOYSA-N 479.628 4.992 0 1 JJAF COc1cc(-c2ccc3[nH]cc(C(=O)C4CC4)c(=N[C@@H]4C[C@@H]5CC[C@H](C4)N5)c3c2)cc(Cl)c1O 473152136 RWXNSMWLRSVOGN-BWTSREIZSA-N 477.992 4.979 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccnc(Br)c3[nH]2)C[C@@H](C)O1 586968029 JJJYLPSIVJNCKH-BETUJISGSA-N 485.411 4.570 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2c1 587161593 YFSCEOBKDADVOP-UHFFFAOYSA-N 491.342 4.569 0 1 JJAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369645 MSXBRXPASGMIKK-LADGPHEKSA-N 489.952 4.757 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1c[nH]c4c(I)cc(Cl)cc14)[C@@H](C2)C3=O 587430119 YGYAORUANZFARQ-BUXKBTBVSA-N 465.674 4.923 0 1 JJAF CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587499372 IOVRYBQUAMHJHV-RUZDIDTESA-N 465.937 4.548 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(C)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558452 SHYHCJJVBAPQAO-NLFFAJNJSA-N 472.415 4.928 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)c2nsnc12 587616994 INGKGQOZUGCOHJ-FOIQADDNSA-N 455.289 4.862 0 1 JJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(I)cc1 587655463 IGPHORZSRJNQTB-UHFFFAOYSA-N 460.221 4.936 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CCOC3)c(=O)c3ccccc23)c(O)c1 587661976 ZDZGKLPHWALJBY-IBGZPJMESA-N 463.578 4.852 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3ccc(C(F)(F)F)n3)c(=O)c3ccccc23)c(O)c1 587667370 KLDDKBNYHFOIKU-HNNXBMFYSA-N 499.493 4.732 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(Cl)c(Br)cc12 587678905 KYAIHUXFPGXGLH-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Br)=CN(C)C=C2Br 587683901 PPPCBUOFGOCVEB-MRVPVSSYSA-N 481.001 4.736 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(Cl)cc2)(C(=O)NC2CC2)N1 587703520 QRTHOBZONZARDC-AMXDTQDGSA-N 479.777 4.523 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587717498 XEPVCSIVECMFOA-BWKAKNAASA-N 463.656 4.990 0 1 JJAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587761911 QWPVMZVQTWPKSS-MTNMJMNLSA-N 455.368 4.511 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)N1 587772066 UZCSFOKBCGYEBU-VVDPLQPHSA-N 457.384 4.924 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(Cn2nc(C)c(Cl)c2C)n1 587865377 XKCSZZNGHHFDKA-UHFFFAOYSA-N 492.889 4.825 0 1 JJAF COc1ccc(-c2nc3ccccn3c2[C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962628780 HOQYQNNZDMWWIJ-UGKGYDQZSA-N 483.446 4.597 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)/C=C\c1ccc(O)cc1 963066105 LSPWBWQSWFTPTQ-SYBCHRKMSA-N 492.572 4.800 0 1 JJAF C[C@]1(c2sc3nsc(SCCN4CCCCC4)c3c2N)NCCc2c(C(=O)O)cccc21 963120426 HPFNJQZCLFHVKY-QHCPKHFHSA-N 488.704 4.625 0 1 JJAF O=C(O)c1cccc2c1CCN[C@@]2(CCNc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 963123051 NTTNBCLVBGMGFB-SANMLTNESA-N 464.949 4.701 0 1 JJAF Cc1cccc(C)c1[C@@]1(c2ncco2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171969 KNVRRJRLWNRLBH-QVKFZJNVSA-N 450.844 4.854 0 1 JJAF Cc1cccc2c([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cn(C(=O)OC(C)(C)C)c12 963239647 XWNIGLDWQPWGQE-XZOQPEGZSA-N 457.530 4.969 0 1 JJAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(Cl)c3)cn2CCN2CCCC2)CC1 1772585459 LIHXUIBRFWFAPL-UHFFFAOYSA-N 498.050 4.757 0 1 JJAF COc1ccc(C(=O)N[C@@H](c2nc(C(=O)NC3CCC(F)(F)CC3)cs2)C(C)C)cc1 1772640722 VKGSTMDZXHGHQH-GOSISDBHSA-N 451.539 4.587 0 1 JJAF O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCN3CCCC3)ccc12 1857616392 LKWBRFHBJPNBMM-UHFFFAOYSA-N 462.590 4.799 0 1 JJAF COc1ccc2c(c1OC)Oc1cc(ccc1O)CCC(=O)O[C@H]1C[C@@H]3CCCCN3[C@H]2C1 2356494096 RSPGDCRPSFQPHV-BJLQDIEVSA-N 453.535 4.749 0 1 JJAF CC(=CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@@H]4CC[C@@]12C 2356512601 ZEUZPNRYEDEMBZ-ZIZGRBCFSA-N 490.725 4.809 0 1 JJAF Cc1cc(O)cc(O)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C 2356533423 DLAKGGJLSUWFHF-UHFFFAOYSA-N 458.466 4.919 0 1 JJAF Cc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2Cc2cccs2)cc1 61923968 IJTSHNSHVVORRG-TWJOJJKGSA-N 488.613 4.554 0 3 JJAF CC(C)(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1ccccc1)C(=O)NCc1ccccc1 205715345 QQPHDABJYDOMPL-NDEPHWFRSA-N 496.655 4.513 0 3 JJAF Cc1ccc(C)c(S(=O)(=O)N2[C@H](c3nc4c(OCC5CCOCC5)cccc4[nH]3)[C@H]3CC[C@@H]2C3)c1 206017053 KROOXSGJZQXQJB-UZINWLIJSA-N 495.645 4.899 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 771532 MSIZXAVBAQRXBD-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 13452471 WYZQZAVJYFIRQK-UHFFFAOYSA-N 474.502 4.993 0 1 JJAF Cn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21 13612722 SRPQNDCIAPKCTR-UHFFFAOYSA-N 468.557 4.891 0 1 JJAF O=C(c1ccccc1)[C@@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 13915975 WMWJWVVDNQAKMI-LNRXMEIDSA-N 465.336 4.695 0 1 JJAF O=C1N[C@@H](c2c[nH]c3cc(Br)ccc23)CN=C1c1c[nH]c2cc(Br)ccc12 15266886 LJVUNJVGWMVCQH-GOSISDBHSA-N 486.167 4.834 0 1 JJAF biogenic CC(C)N(CC[C@](CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)c1ccccc1 26266818 GECUSIZVKHTWBS-MHZLTWQESA-N 470.057 4.880 0 1 JJAF O=C(Nc1ccc(N2CCCCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O 73196798 YWXXHUOLGWQVFB-UHFFFAOYSA-N 490.510 4.671 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(Br)c2)cs1 82194441 AKGAPXLWBOPWJN-ZTNFWEORSA-N 480.472 4.845 0 1 JJAF COc1ccccc1NC(=S)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 95596986 QHVYWCYCQJSKHP-FQEVSTJZSA-N 482.581 4.543 0 1 JJAF COc1cccc2c3cc(-c4ccccc4)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12 100729530 ZGHMQIVZCVDPDD-OAQYLSRUSA-N 499.489 4.795 0 1 JJAF CCOP(=O)(OCC)[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1F 103203735 KLKYXKJXNJCIFC-NRFANRHFSA-N 455.419 4.546 0 1 JJAF COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc(OC)c1O 138613889 GBRWZUMUFWROIE-OICSWPHFSA-N 484.545 4.733 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 169720805 IXEZWGGNIPHDEY-DHIUTWEWSA-N 468.388 4.850 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1CCC[C@@H]2CC1 195402472 JMSYYBRCYQJNNU-SVSRAVHKSA-N 497.599 4.765 0 1 JJAF COc1cccc(C(=O)NC[C@@H](c2ccc(C(F)F)nc2)N2CCC(F)(F)CC2)c1Cl 207658163 YTTFPBZTRFSJKT-INIZCTEOSA-N 459.871 4.883 0 1 JJAF C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219960869 GQQORDYSENBKGT-VIMOMQNVSA-N 474.679 4.937 0 1 JJAF in-vitro CN(C)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1 261152846 PHOYARRDZBFNFG-CTYIDZIISA-N 484.906 4.967 0 1 JJAF CC(=O)Nc1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1 299827149 GGJCZPLBRALOLX-UHFFFAOYSA-N 481.434 4.869 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(C)c(C)c2[nH]1 586939169 YJQHNCAWSISLBB-INIZCTEOSA-N 468.442 4.715 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(C)c(F)cc3[nH]2)cc1 586949314 RKXUQXODRCSWBD-UHFFFAOYSA-N 485.537 4.894 0 1 JJAF CC1=C(c2ccc3[nH]c(-c4cc(-c5ccccc5)nc5cc(C(F)(F)F)nn45)nc3c2)NNC(=O)C1 587120488 LCWTVNLTTXJDRB-UHFFFAOYSA-N 489.461 4.714 0 1 JJAF Cn1nc(-c2nc3c(Br)cncc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131361 YVAMMJIXZIZENQ-UHFFFAOYSA-N 471.265 4.938 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@@H]5c5cccc(F)c5)[nH]c4c3)cc2)CC1 587162030 GQIYEWLKWCFELQ-RPBOFIJWSA-N 483.591 4.973 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccc(C)cc1 587205894 HEKYCYWILISSCI-CQSZACIVSA-N 456.262 4.952 0 1 JJAF COc1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2n1 587237057 CVILTMSPSLOWTM-UHFFFAOYSA-N 470.529 4.511 0 1 JJAF Cc1cccc(NC(=O)Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1C 587238985 KLGQLRUVJKKJDJ-UHFFFAOYSA-N 468.966 4.815 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587377268 RDJQQLDBFFOKKP-LVXARBLLSA-N 492.528 4.949 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585564 GDVUZOLMUOTZDX-LVXARBLLSA-N 465.465 4.819 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)c1ccco1 587619656 YKHBIUFQSUEPOP-RCZVLFRGSA-N 458.422 4.916 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Cl)cc(Br)cc12 587677546 HVGPAXUXZIHCKI-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587732197 IGPZBKIDVHNMSA-QKFKETGDSA-N 492.385 4.957 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(C)=O)cc2[nH]1 587788144 QHPAWUPYARHTJO-UHFFFAOYSA-N 462.458 4.740 0 1 JJAF COc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O 653664888 JXGCDBJFNMMLNB-OAQYLSRUSA-N 488.931 4.946 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@@H](c2cccc(S(=O)(=O)CC3CCCCC3)c2)N1)C(F)(F)F 962774912 YQLHCRSBWUDNAQ-FCHUYYIVSA-N 465.537 4.776 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2cccc(C3OCCO3)c2)(c2ccccc2C(F)(F)F)N1 962896082 IYXVABOCQIJZOB-WIOPSUGQSA-N 487.449 4.781 0 1 JJAF COc1ccc([C@]2(c3cccc(OC)n3)c3ccsc3CCN2Cc2cccnc2)c(OC)c1 963012030 PLISBOKGOQPNHU-HHHXNRCGSA-N 473.598 4.914 0 1 JJAF Cc1[nH]nc(Cl)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023935 QGNDKNLOHSANMJ-FXAWDEMLSA-N 469.328 4.747 0 1 JJAF Cc1cccc2c1[C@](Cn1ccnc1)(c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862563 CAOADZHNBVFXRJ-AMGIVPHBSA-N 461.562 4.772 0 1 JJAF O=C(Cc1ccc(F)cc1Cl)Nc1cccc(CN2CC[C@@H](C(=O)NC3CCCCC3)C2)c1 1772573076 QGWWQJLDNLOFPE-HXUWFJFHSA-N 472.004 4.931 0 1 JJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@H](C(=O)c2ccc(F)cc2)c2ccc(F)c(F)c2)cc1 1772573216 YHOWOWIGOJIHGH-IBGZPJMESA-N 465.431 4.779 0 1 JJAF CC(F)(F)c1cccc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857769345 NAVGNOHPZVGLBF-UHFFFAOYSA-N 488.480 4.869 0 1 JJAF CCCN(C(=O)Nc1ccc(OC)cc1)[C@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857770713 JIWNZGCSIXOMIR-FQEVSTJZSA-N 494.617 4.685 0 1 JJAF COc1cc2c(cc1OC)[C@H](COc1ccccn1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 1911573900 GNQCCQMXUYYVKS-FQEVSTJZSA-N 472.463 4.936 0 1 JJAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@H]3[C@H](c4cc(O)cc(O)c4)c4c(O)cc(O)cc4[C@H]23)cc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c1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1cccc2ccccc12 103233089 NPGYKQZRLMPJJJ-FQEVSTJZSA-N 487.556 4.939 0 3 JJAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4310687 AKELJTIXISCQAX-YADHBBJMSA-N 451.970 4.622 0 1 JJAF CCCN1CCC[C@]12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2 13759912 CVBMSXGNWVNTDT-NDEPHWFRSA-N 468.638 4.735 0 1 JJAF CC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 26283790 WNEIZOXOSDHMKM-JTSKRJEESA-N 495.542 4.581 0 1 JJAF COCCN(C)C(=N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1 28234144 LSDMCWHOXLHTBD-UHFFFAOYSA-N 477.515 4.768 0 1 JJAF CC(C)C[C@H](N)C(=O)N1C[C@H](C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 28238271 VEUPHLKEORACBD-CVJWPJSTSA-N 480.612 4.739 0 1 JJAF Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)ccn1 29132784 XZDOAXHOVGFCJH-UHFFFAOYSA-N 492.066 4.549 0 1 JJAF COC(=O)C[C@H](c1cccc(Br)c1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 34986303 UMQLEJFDYNASCG-IRLDBZIGSA-N 461.400 4.920 0 1 JJAF CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C 36478973 QTIVANCGWUMBSQ-RUIONWQKSA-N 464.712 4.915 0 1 JJAF Cn1nc(-c2ccc(CN[C@H]3CCc4ccc(O)cc43)cc2)c2cnc(NC3CCCC3)nc21 45168361 JWRDBYNHFBCRDF-DEOSSOPVSA-N 454.578 4.868 0 1 JJAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 52955673 VTUWWZYFAXSACB-UKILVPOCSA-N 496.438 4.760 0 1 JJAF in-vitro CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)Cc2ccccc2)nn1 70463219 YQODZBPOTODLDP-KOSHJBKYSA-N 478.490 4.631 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccc(OC)cc1 72106331 VLPACNRTSSGURT-KWXIBIRDSA-N 492.620 4.573 0 1 JJAF COc1ccc(CN2CCC(Nc3nc(Nc4c(C)cc(C)cc4C)nc(OC)n3)CC2)cc1 73295386 FKPIOWMCVFKZOR-UHFFFAOYSA-N 462.598 4.634 0 1 JJAF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1 82064453 SKOJJJUGMCOXIJ-PMACEKPBSA-N 496.564 4.528 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179499 ICDIFUBHYIXBFB-UHFFFAOYSA-N 492.986 4.953 0 1 JJAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181113 PPVKRFCBLMLRLI-FQEVSTJZSA-N 462.985 4.949 0 1 JJAF CC(=O)N1[C@@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 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CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1 200609750 KXWWUKKXHUIFHL-GOTSBHOMSA-N 492.572 4.993 0 1 JJAF COc1ccc(-c2ocnc2C(=O)Nc2cnn(CCc3c[nH]c4ccc(OC)cc34)c2)cc1 201584985 SDRHSQUSJLGBLJ-UHFFFAOYSA-N 457.490 4.532 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)NCc1ccccc1Cl 206815535 FUJCPBKBSNIREE-HXUWFJFHSA-N 492.384 4.771 0 1 JJAF Cc1ccc(Sc2ccc(NC(=O)C[C@@H]3C(=O)N[C@@H](c4ccccn4)N[C@H]3C)cc2)cc1C 207503780 CAAZOUMGKMVXIU-PZGSVQSZSA-N 460.603 4.601 0 1 JJAF CN1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)[C@H]2CCCc3cccnc32)CC1 208475365 MXKRQJJNRDCWPJ-MHZLTWQESA-N 468.649 4.628 0 1 JJAF CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1 253868577 CMYNODDHYRKQSA-HIWHTOPQSA-N 475.651 4.652 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1 261131191 LEYXDMKGAITPJF-WGSAOQKQSA-N 492.039 4.687 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cccnc2SC)C1 299886507 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RYRDYWMLLMSRHO-AUSHCKSDSA-N 487.163 4.826 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2CCN(CC(=O)OCc3ccccc3)CC2)N1 587771650 WIKVINRRCZCNMR-GYCJOSAFSA-N 475.402 4.619 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@@]2(CC(=O)O)c1ccccc1 587826537 HWIRHJQJUJSAQA-XKJCANCBSA-N 494.360 4.975 0 1 JJAF COc1cc(-c2ccccc2)c(OC)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 587936584 LBFGDYRKAAZWJS-UHFFFAOYSA-N 456.384 4.676 0 1 JJAF COc1cc(Cl)cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1OC(C)C 962699491 OPKUDOPAOYQTPE-SJLPKXTDSA-N 461.839 4.982 0 1 JJAF C[C@]1(c2ccc(NC(=O)NC3CC3)cc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962752 UVHDKTJHUYZDCB-HSZRJFAPSA-N 459.512 4.904 0 1 JJAF COc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)ccc1OCC(=O)c1ccccc1Cl 963037826 WDQYZZOLNSWNTM-XGCWNURASA-N 476.960 4.753 0 1 JJAF CC(C)(C)OC(=O)n1cccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963415304 LFJDQAJWOQECHL-UPVQGACJSA-N 485.540 4.994 0 1 JJAF COc1ccc([C@H](Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2nc(-c3cccc(F)c3)no2)cc1 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4.882 0 3 JJAF Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c13)N=C2N 13450240 MYNQFJXPTUTPBJ-UHFFFAOYSA-N 456.571 4.550 0 1 JJAF COc1cc(OC)c2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1 13528759 AZWSVINLFDCANS-UHFFFAOYSA-N 485.544 4.793 0 1 JJAF CCOP(=O)(OCC)c1ccc(NC(=O)[C@H]2Cc3cc(C)c(C)cc3C(=O)CS2)cc1 13556792 KZDVLCLDBILVBT-JOCHJYFZSA-N 461.520 4.674 0 1 JJAF CC(=O)c1cccc2c(N(C)Cc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)ccc(N)c12 27741292 CBELPYJKDDRHBS-UHFFFAOYSA-N 459.571 4.676 0 1 JJAF COc1ccccc1CNN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 36089398 METGQDKTGGXZGK-UHFFFAOYSA-N 461.997 4.831 0 1 JJAF CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(OC)ccc3C)ncn2)cc1 36187643 YIMMYSCAFBYDJZ-UHFFFAOYSA-N 478.597 4.926 0 1 JJAF O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)C[C@@H]1c1ccccc1 40951992 KWSTWVVXSGUPPV-RUZDIDTESA-N 462.615 4.994 0 1 JJAF CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@]56C=CC(=O)O[C@@H]5O6)C[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 44350761 ZBFLTNCTWZETTJ-OLLPRNCFSA-N 484.633 4.943 0 1 JJAF C[C@H](CNc1ncnc2c1nc(C1CC1)n2CCCCOC(=O)C(F)(F)F)c1ccccc1 82188900 BJOWSTYPBUFAGN-OAHLLOKOSA-N 461.488 4.805 0 1 JJAF COc1c(Cl)cc([C@H]2C(C(=O)O)=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl 84653626 XMRQBELUXDSFET-FKIZTMCRSA-N 460.313 4.798 0 1 JJAF CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1 95579790 LKFLONPUNYWUSP-HFZDXXHNSA-N 489.657 4.811 0 1 JJAF CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO 95784289 PQVBFQQUYPXTMG-UMTXDNHDSA-N 462.546 4.689 0 1 JJAF CC(C)(C)n1nnnc1[C@@H](c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCOCC1 96922023 APAYKAQLHKNGNJ-HSZRJFAPSA-N 478.000 4.795 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]314 102198020 JUDDTCQAVPIYCO-TZXWOXNFSA-N 457.614 4.772 0 1 JJAF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(c2ccc(Cl)cc2)CC1 103176525 PJQVRPKOKZUSOT-IZZDOVSWSA-N 469.976 4.950 0 1 JJAF COc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1 103217364 NBTJWBJOWMYVSK-UHFFFAOYSA-N 482.573 4.746 0 1 JJAF Fc1c(-c2ccc(-c3[nH]c4cc(C5=NCCN5)ccc4c3F)cc2)[nH]c2cc(C3=NCCN3)ccc12 103251416 JPYSJKCERBFRFD-UHFFFAOYSA-N 480.522 4.961 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c3)ncnc12 114345575 WUTICGGSWNCYCY-UHFFFAOYSA-N 483.425 4.751 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CNCC(C)(C)O1 114821414 UCKDEEMBVSBLKN-AWEZNQCLSA-N 463.365 4.835 0 1 JJAF C/C=C(\C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 120411905 GQSRIBUSVVSLSQ-UJSZMYHFSA-N 462.715 4.937 0 1 JJAF CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146482591 OUTUXJWUAZLJOK-UHFFFAOYSA-N 477.464 4.505 0 1 JJAF COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1 169312037 DIQVFRKDSSVLSW-UHFFFAOYSA-N 494.935 4.874 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](CO)(Oc5cccc(F)c5)C4)cc23)ccn1 200809977 ILAORNIARQAMBR-IDISGSTGSA-N 474.536 4.555 0 1 JJAF CC(C)(C[C@H]1CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1)C(N)=O 261112783 IHCALAXDURTKCT-WIRVKHDMSA-N 454.533 4.521 0 1 JJAF CC(=O)N1CCc2nc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)ccc2C1 261188982 YJRPVMCKBPJNKR-RUCARUNLSA-N 455.566 4.774 0 1 JJAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@H]2CCC[C@@H](c3ccccc3)C2)CC1 299836208 MWDGCKVXZBUWEJ-YKSBVNFPSA-N 487.566 4.742 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299873901 AMQGLJRZFDYMME-BFSXTAQGSA-N 496.692 4.809 0 1 JJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 586941309 RXNKYVZXMUWYIO-VOTSOKGWSA-N 463.403 4.999 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(F)c(F)ccc5[nH]4)[nH]c23)cc1 586953476 PGOFQAPOAMFEJX-UHFFFAOYSA-N 454.458 4.799 0 1 JJAF O=C(Nc1nc(Cc2nc3cccc(I)c3[nH]2)cs1)c1cccs1 587019311 KAMNYUBBEPVYIZ-UHFFFAOYSA-N 466.329 4.529 0 1 JJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587112442 KAHPXDCSOGFEBB-HSZRJFAPSA-N 453.468 4.813 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cnn1[C@H]1CCCCO1 587540416 OJCVCAQIYRGFPZ-KGVIQGDOSA-N 471.307 4.753 0 1 JJAF CN(Cc1cccc(Cl)c1)C(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547711 NDKHUDASJHCKQT-RDGATRHJSA-N 451.906 4.815 0 1 JJAF COC(=O)C[C@@]1(c2ccccc2C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551322 ZSABPAZUOIGLCH-REWPJTCUSA-N 458.388 4.831 0 1 JJAF CCN1CCN(c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2F)CC1 587558763 UJERGUASDDTSRG-RPLLCQBOSA-N 462.521 4.550 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587703559 QTGXNHUKIFGYNN-LAJNKCICSA-N 468.750 4.542 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587743363 OKHMMYUUGHWCMR-PSLXWICFSA-N 489.341 4.968 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587761088 OHCILMALKPUHAS-LFVRLGFBSA-N 459.359 4.804 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3ccc4c(c3)OCCO4)nc3ncccn23)N1 587770457 AAUJJEVVEMECEW-WHEQGISXSA-N 495.352 4.693 0 1 JJAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587787838 XFVUKRUBJVPZAD-ROUUACIJSA-N 481.961 4.961 0 1 JJAF COC(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587788948 AWAAKKUILOKSPA-JLCFBVMHSA-N 450.348 4.716 0 1 JJAF Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@H]3c3cc4ccccn4n3)nc(Cl)c2C)s1 653803248 AOIAZTJBMMPHQA-NVXWUHKLSA-N 454.987 4.954 0 1 JJAF CCCOc1ncccc1[C@H]1c2cc(F)cc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962700272 AGOQCQXMVUTCRR-HFZDXXHNSA-N 470.541 4.750 0 1 JJAF O=C(O)[C@@H]1CCC[C@H](C[C@@]2(c3ccc(F)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962731469 SIOLKLLCKGUXGI-CUWBAPOBSA-N 463.471 4.996 0 1 JJAF CCCCc1ccc([C@]2(c3cccc(OC(C)=O)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963492639 SNZQPNNNBOVOGG-LITSAYRRSA-N 473.569 4.859 0 1 JJAF O=S(=O)(c1ccc(F)cc1F)N1CCc2c(sc3ncnc(Nc4cccc(F)c4)c23)C1 1857538852 FYJFHDDHIVQNOV-UHFFFAOYSA-N 476.505 4.599 0 1 JJAF CC1=C(c2ccc(=N)[nH]c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21 1857617347 FUJNTCYGEBHXHX-MHZLTWQESA-N 461.537 4.544 0 1 JJAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F 1911575460 LCTSAIASTIGUKO-LBPRGKRZSA-N 495.441 4.678 0 1 JJAF Cc1nc2c(-c3nc[nH]n3)cc(-c3cc(=N)[nH]cc3F)cc2n1-c1ccnc2c(F)ccc(F)c12 1911585629 WHQZHCHGJFSFSY-UHFFFAOYSA-N 472.434 4.559 0 1 JJAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1 13813766 JTXAJEKAJALIJE-FYYLOGMGSA-N 463.896 4.835 0 3 JJAF aggregator CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccccc2OC)cc1 771478 FMVBTTJKNZVZGS-IAPPQJPRSA-N 488.584 4.943 0 1 JJAF COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 773901 RLZSQMHYNDCZNZ-RTBURBONSA-N 489.341 4.952 0 1 JJAF COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)cc1 4238908 ZSODFLAPZWFFEN-UHFFFAOYSA-N 460.490 4.903 0 1 JJAF CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@H]3CC=CC[C@@H]3C2=O)cc1 13474157 OVLZKANHBRXYRB-VXKWHMMOSA-N 462.546 4.994 0 1 JJAF Nc1nc2c(cnn2CCCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12 13554853 PMGPSJCSRZTJFV-UHFFFAOYSA-N 465.517 4.528 0 1 JJAF O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@H](CCc2ccccc2)C1 25984514 YKHPFCVXIGYTRM-RUZDIDTESA-N 490.604 4.761 0 1 JJAF NC(=O)c1ccc2[nH]c(-c3ccc(OCC[C@H]4CCCCN4C(=O)c4ccccc4)cc3)nc2c1 28961012 HSAMVNWYINTDFJ-JOCHJYFZSA-N 468.557 4.793 0 1 JJAF Brc1ccc(-c2nc3c(N4C[C@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)cc1 36338421 VILQCBMPUVUHPY-QUCCMNQESA-N 476.378 4.758 0 1 JJAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)O)CC3)c2c1 38851281 AVHJWNFYNLONQR-UHFFFAOYSA-N 478.545 4.970 0 1 JJAF in-vitro CNC[C@@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40895343 WKQCDXUGFQSMAF-QGZVFWFLSA-N 455.381 4.744 0 1 JJAF CCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)c1 45201572 OEIRTJWHSNMLMO-UHFFFAOYSA-N 459.590 4.751 0 1 JJAF COc1ccc(N[C@@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1 53070569 ZGNVPPYWGYCSAK-JOCHJYFZSA-N 468.550 4.512 0 1 JJAF Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 64528532 UFUQXVRUAYKHRO-JFHPUIQFSA-N 462.593 4.581 0 1 JJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143207 WQJHTLXJPOYPGG-KKSFZXQISA-N 494.592 4.991 0 1 JJAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2-c2ncc(-c3ccccc3)s2)c1 82173358 JTVLSMUKAVYEMK-FQEVSTJZSA-N 455.587 4.944 0 1 JJAF CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(Br)cc1)cn2C[C@@H](O)CC(F)(F)F 84705216 WANYQCXIOCQMMI-INIZCTEOSA-N 490.341 4.711 0 1 JJAF COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)[C@H]2COc3ccccc3O2)cc1 95559640 SODMUVWDFZOIIN-XUZZJYLKSA-N 493.357 4.975 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95591507 CJVVNMVLRRLQPI-ALNMUMNJSA-N 493.688 4.948 0 1 JJAF COc1ccccc1NC(=O)N1CC[C@H]2[C@@H]1c1cc(-c3ccc(F)cc3)ccc1N(C)[C@H]2CO 95877563 UFOCWMKQOMMNFI-UGIARPQZSA-N 461.537 4.907 0 1 JJAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1cccc(F)c1 101396493 XJMACFWLCBKWLL-GEIIOTBESA-N 498.598 4.721 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN(C1CCC1)CCC2 115014913 ADFSGWLFHKOCNT-UHFFFAOYSA-N 472.564 4.743 0 1 JJAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CCCC3)nc2)c1F 141245164 FNTLCAGZNVQXTA-UHFFFAOYSA-N 454.955 4.633 0 1 JJAF CC1CCN(c2ccc3[nH]c(-c4n[nH]c5ccc(NC(=O)[C@@H]6CC6(F)F)cc45)nc3c2)CC1 146995438 BRMRDHFLNDECPA-KRWDZBQOSA-N 450.493 4.936 0 1 JJAF COc1ncc2ncnc(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c2n1 148352251 GHZBHJQWBCDTPV-UHFFFAOYSA-N 454.412 4.752 0 1 JJAF NCCCCN(Cc1nccc2c3ccccc3n(CCCN)c12)[C@H]1CCCc2cccnc21 149490318 ANWJCECNNDZVCW-SANMLTNESA-N 456.638 4.552 0 1 JJAF COc1ccc([C@@H]2[C@H](C)C(=O)C[C@H](c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1 169293408 UPVMFQMNOHCVCH-WOOJDVGNSA-N 483.568 4.974 0 1 JJAF COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1 206750561 ZFVLQYHAZBKKAJ-UHFFFAOYSA-N 464.900 4.684 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(Nc2ccc(O)cc2)c1 223390904 QBJPKYWOQDSTON-QHCPKHFHSA-N 461.562 4.791 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)/C=C/c5ccccc5)[C@@H]4CC1)[C@@H]32 238779910 NUCTZCUWTKEPJD-JFEWQQTRSA-N 486.612 4.573 0 1 JJAF COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](C(N)=O)CC4)c3n2)cc1 254119987 NZNGPQXBCNZDCZ-WOVMCDHWSA-N 475.528 4.678 0 1 JJAF CC(=O)OC[C@@]1(C)[C@@H](N(C)C)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4C=C[C@@H]13 255219435 IGAXGECSCJPYKE-AWTYVZHISA-N 486.741 4.596 0 1 JJAF COc1ccc(N(C)c2nc3cc(OC)c(OC)cc3c(=NCCCCCN3CCCC3)[nH]2)cc1 473116285 WMJKHDFIYQRSLJ-UHFFFAOYSA-N 479.625 4.523 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(F)cnc(Br)c3[nH]1)C(=O)OC2 586915058 GXMOYUVEDSCMEE-WMZJFQQLSA-N 490.329 4.674 0 1 JJAF CC(C)OC(=O)C1(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CC(F)(F)C1 587131006 VLNLBFIBIGSERX-UHFFFAOYSA-N 457.193 4.843 0 1 JJAF COC(=O)[C@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321356 JCONUWXFJSIQLU-NZQKXSOJSA-N 471.278 4.721 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1c[nH]c4c(I)cc(Cl)cc14)[C@@H](C2)C3=O 587430120 YGYAORUANZFARQ-HXPMCKFVSA-N 465.674 4.923 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)CC[C@H]1C(=O)OCC)CC2=O 587474492 HNOJUTKAARPOHN-DWACAAAGSA-N 495.572 4.661 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c(Br)[nH]1 587548401 UHBRPOABDAYVHE-WMLDXEAASA-N 465.097 4.948 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)cc1F 587568272 HDYQURNIFJXEAM-XLIONFOSSA-N 462.214 4.839 0 1 JJAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655894 HFOOXFGDDVLUAM-IBGZPJMESA-N 457.477 4.531 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587677907 JHTQXIZKEOQZRV-XYZCENFISA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)(c2cncnc2)N1 587678332 JHSMLKSGKVBECF-ODXCJYRJSA-N 477.175 4.967 0 1 JJAF Cc1cc(Br)c2ncc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)n2c1 587680838 JTKYUWBRFPTQTI-QGHHPUGFSA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2c(Cl)ccc(F)c2Cl)N1 587721668 PYPJVQBCIDDWEE-IWEMQMMOSA-N 451.094 4.897 0 1 JJAF CCCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc21 587731044 JTLPSKMKRNFKAY-VERVWZFWSA-N 463.322 4.704 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc(/C=C/C(=O)O)n(C)c2)N1 587752120 BSVCBGNXPLYFLT-IWDKAAMUSA-N 469.354 4.851 0 1 JJAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587768535 DGPFIGICHYKWAZ-UQDCGMOVSA-N 456.359 4.506 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(COc4cccc(OC)c4)cc3)nc2c1 587782449 UONNJSQROWUBBB-UHFFFAOYSA-N 465.575 4.848 0 1 JJAF CCCOc1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587797624 WKUNDYMLRDMPGS-QKFKETGDSA-N 478.358 4.553 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 587842640 VGVYLMUIQOHVHL-IVZQSRNASA-N 481.431 4.561 0 1 JJAF COc1ccccc1NC(=O)Nc1cccc(CNc2ncnc3cc(OC)c(OC)cc23)c1 653782601 RAQBNRYUSDIJOI-UHFFFAOYSA-N 459.506 4.912 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccc3cc(C)ccc3n1)N(C(=O)c1ccccc1N)CC2 963138484 IYXYJFCZBLSPSD-SANMLTNESA-N 453.542 4.931 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cc(F)cc(Br)c1F 963141689 JVKZDVSKTHQFHE-YJYMSZOUSA-N 489.338 4.694 0 1 JJAF COc1ccc2c(c1OC)[C@](c1ccccn1)(c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963148892 CMAIDNUICQUDKW-GDLZYMKVSA-N 483.543 4.811 0 1 JJAF NCc1ccc([C@@]2(c3cccs3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1 963190552 WPNRCKXSQUKGFT-HNAYVOBHSA-N 472.941 4.831 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2([C@H](N)Cc1ccccc1)C(F)(F)F 963852230 AYFKDOPYWCZMBF-DZRGJMJISA-N 492.538 4.959 0 1 JJAF CC(C)(C)OC(=O)CCCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1 1772615713 UFIQWHNOUJYKRF-UHFFFAOYSA-N 493.029 4.624 0 1 JJAF COc1cc(Nc2ncnc3c(NC(=O)c4ccc(CN(C)C)cc4)cccc23)cc(OC)c1 1772642494 YYKNEDRJWNRWCV-UHFFFAOYSA-N 457.534 4.705 0 1 JJAF CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccccc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 1857559018 VCRVOVUTAHEQNK-RHLYTPARSA-N 460.574 4.524 0 1 JJAF COc1ccc(-c2c(Nc3cnncn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857590581 FFCOVANDTCJGPZ-UHFFFAOYSA-N 487.523 4.961 0 1 JJAF COC(=O)N[C@H]1CC[C@H](Nc2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857604944 ROJVOCSICAHANK-SHTZXODSSA-N 458.946 4.751 0 1 JJAF CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 1857632456 UKINLIUMXNYQDH-UHFFFAOYSA-N 453.951 4.670 0 1 JJAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2ccc(Cl)cc2)cc(OC)c1OC 1911582067 BCMJACCJDMVBOI-MZADTFQBSA-N 458.986 4.681 0 1 JJAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)Nc3cccc(O)c3)c3nc(-c4ccccc4)sc3C[C@@H]12 2356319972 XEYKYERDDKVSDU-UHFLUVHDSA-N 492.641 4.960 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 2356382182 PMEKYNSLZXHRAG-LFUSFCIXSA-N 466.622 4.640 0 1 JJAF COc1ccc([C@H](CNC(=O)C=Cc2ccccc2)OC(=O)C=Cc2ccccc2)cc1OC 2356413979 CUXXAUBWEIJETF-SANMLTNESA-N 457.526 4.831 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)C2=CC[C@@H]2[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@H]4CC[C@]23C)O1 2356476574 HFBKNVWNNDKLOR-KBIRFEGOSA-N 490.725 4.604 0 1 JJAF 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COCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(-c2ccccc2)cc1 82159433 JTKAUROPEMQILG-UHFFFAOYSA-N 498.583 4.816 0 1 JJAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2-c2nc(-c3ccccc3)c(C)o2)c1 82173334 AKYHXVURKFVPSC-OAQYLSRUSA-N 453.546 4.784 0 1 JJAF CCCN(C[C@H]1CCOC1)c1c(OCC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172619 BHQLEGHZASEABD-QGZVFWFLSA-N 489.638 4.878 0 1 JJAF O=C(NC1CCCCC1)[C@@H](c1ccc(Br)cc1)n1c(=O)[nH]c2cc(Cl)ccc21 96271926 ZHFIILFNLGRLPW-LJQANCHMSA-N 462.775 4.784 0 1 JJAF O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 167182215 YDSCTYVTELNGLR-UHFFFAOYSA-N 454.574 4.629 0 1 JJAF CCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)nc1 169354056 AZTPRIPWSNDKNT-HXUWFJFHSA-N 467.573 4.507 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCO)cc2)cs1 169695561 DJSMZYNCBRZCDS-BJKOFHAPSA-N 477.582 4.593 0 1 JJAF COc1cccc2c1c1ccccc1n2CCOc1ccc([C@H]2NC(=O)N=C(C)[C@@H]2C(=O)O)cc1 169720051 CGZHUYAGSGSRRT-UKILVPOCSA-N 471.513 4.808 0 1 JJAF 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4.890 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=C(N1CCOCC1)Oc1c2ccc2ccccc12 587598169 WTLVLNULQCRCSU-VIZCGCQYSA-N 493.515 4.969 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599355 WVSWMUHVLOBZTJ-JYFHCDHNSA-N 450.487 4.691 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(CCC(=O)O)=COc1cc(F)ccc12 587730476 IUHNTHJQWPKGFO-MQJDWESPSA-N 450.279 4.646 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3ccncc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587763947 AWCRJIQZLIOBLM-WIRVKHDMSA-N 458.375 4.533 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2)n1 587765892 UXUVLYYBWRMFPA-LRTDBIEQSA-N 458.331 4.647 0 1 JJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587797417 WWOSTBQXJFEYNP-JBZDTAIVSA-N 450.348 4.932 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)CC1 587838652 CYYLJFBLIBBNEA-WAIKUNEKSA-N 495.458 4.807 0 1 JJAF CN1CCN(c2ccc(-n3c(O)cc(-c4cccc(Cl)c4)c3O)cc2Br)CC1 587937358 QHBKSFWFWAXBMZ-UHFFFAOYSA-N 462.775 4.723 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@]3(c4ccccc4C(=O)c4ccc5nc(-c6cccnc6)[nH]c5c43)c3cccc1c32 963014834 APNOINZYWASPRZ-WTPASJBYSA-N 497.558 4.515 0 1 JJAF C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963198902 BAVKJEWFJWBJNZ-LLRJXDKHSA-N 490.692 4.796 0 1 JJAF CN1CCc2c(Br)cccc2[C@@]12C(=O)c1cc(O)ccc1O[C@H]2c1cccc(O)c1 963280822 PQAXKEJNJKOIKK-ZEQRLZLVSA-N 466.331 4.560 0 1 JJAF Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4ccc(F)cc4)n3)ccc21 1772580482 KRTNWIUORMFVSE-UHFFFAOYSA-N 457.509 4.713 0 1 JJAF CC1(C)OC[C@H](CNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)O1 1772632561 ODALSVNBOQRRHI-RPAADVPWSA-N 469.545 4.753 0 1 JJAF CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4cc5ccccc5o4)ccc3OC[C@H]21 1857564406 ISOJUHYODLHLNP-ATIYNZHBSA-N 464.562 4.566 0 1 JJAF COc1ccc(N2C(=O)/C(=C\c3ccccc3)[C@]2(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1 1857753009 HMBSYYSFTZKDAO-SOUQWLJBSA-N 470.569 4.944 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2[C@@](O)(C(C)C)CC[C@]21C 2356613487 NUXKLJINNAOFAH-ACBNEUFFSA-N 456.579 4.949 0 1 JJAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN 2356765227 DBHKHNGBVGWQJE-JOCHJYFZSA-N 477.579 4.796 0 1 JJAF O=S(=O)(O)[C@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2O)cc1 2356846943 OSASYAPWYOFJBK-JWQCQUIFSA-N 484.570 4.546 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N1CCOCC1 770777 OEYQCQVRIITDRL-XNMGPUDCSA-N 456.542 4.703 0 1 JJAF CCCCc1ccc(NC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2110625 YFKUUJOQFNHDSP-CBZJRKILSA-N 458.562 4.573 0 1 JJAF biogenic CCOc1ccccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4793430 BZCHSFWZLVCSHA-RRPNLBNLSA-N 467.569 4.804 0 1 JJAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc(Cl)cc(Cl)c1 13747164 BBNXODGVQYYUAP-UHFFFAOYSA-N 463.434 4.935 0 1 JJAF CCc1nc2nc(CSc3nc4ccc(NC(=O)C5CCCCC5)cc4s3)cc(O)n2n1 15785783 NBTANGYAPWYYDK-UHFFFAOYSA-N 468.608 4.813 0 1 JJAF CN(CCOc1ccc(NC(=O)C2=CC=C[C@@H]3C(=O)c4ccccc4N[C@H]23)cc1)Cc1ccccc1 26492298 LHPYXYGSZVCKOB-LSYYVWMOSA-N 479.580 4.925 0 1 JJAF CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1 28087861 ANDLTDXLDXVFIY-UHFFFAOYSA-N 498.370 4.711 0 1 JJAF CCC1(CC)C(=O)N([C@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@@H]1Sc1nc2ccccc2o1 28462454 ZGHYQHQLELXGJM-PZJWPPBQSA-N 465.531 4.713 0 1 JJAF NC(=O)C1CCN(CCn2ncc3cc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)CC1 28525166 KIOITPZEEHNURK-UHFFFAOYSA-N 498.587 4.670 0 1 JJAF C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C2CCNCC2)n1)c1ccccc1 28525360 SPSRGNOSKMNYJP-SFHVURJKSA-N 472.568 4.548 0 1 JJAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2NCC[C@H]2c2ccc(Cl)cc2Cl)CC1 29041019 DMNMGAOYTCAYCS-TZYHBYERSA-N 493.454 4.583 0 1 JJAF Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@@H]3c2ccc(O)cc2O)cc1 33831487 MIPUQOUHHCMZTE-WIABGLAMSA-N 470.477 4.784 0 1 JJAF O=C(N1CCCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375629 LOOZCASRFRGQBE-IZEXYCQBSA-N 498.623 4.960 0 1 JJAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2cccc(F)c2)C1 40957278 LNAAAUKRCPJZJX-AFESJLNVSA-N 477.665 4.900 0 1 JJAF CCN(C[C@@](O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1 43025178 YRXOESVQAVZMRR-VWLOTQADSA-N 482.506 4.893 0 1 JJAF FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(CNCCN5CCNCC5)cc4)s3)nc2c1 45227000 XOTMRGSRMKIQAP-UHFFFAOYSA-N 485.579 4.972 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1 71316139 AJYCJBFSBQHKOS-UHFFFAOYSA-N 453.545 4.731 0 1 JJAF CCn1c(CN2C(=O)COc3cc(Br)ccc32)nnc1SCc1ccc(Cl)cc1 71318624 PHVLYAUGMOWCOR-UHFFFAOYSA-N 493.814 4.932 0 1 JJAF CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O 72106167 CYBICBBHMXTCRI-FQEVSTJZSA-N 457.526 4.934 0 1 JJAF Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)cc1CC(=O)O 72113027 MROUCNNGCDBWSW-FQEVSTJZSA-N 480.948 4.804 0 1 JJAF CC(C)[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc2ccccc2c1 72129972 GNLCJHLWKPKBCO-RUZDIDTESA-N 456.590 4.574 0 1 JJAF CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1 73314142 AZYMNFQRMDUUEI-VIFPVBQESA-N 458.030 4.898 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(F)cc2)C1 82140759 PAPDTJVDUMHLIN-CALCHBBNSA-N 462.525 4.742 0 1 JJAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccc4)c31)[C@@H]1CC[C@@H](C2)N1 100632764 AAILAEIISVEDFS-CVDCTZTESA-N 458.583 4.939 0 1 JJAF CN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccc(Br)cc5)cn4)ccc(c23)C1=O 103231054 VQZUMHVFFNXRCC-UHFFFAOYSA-N 489.373 4.613 0 1 JJAF COc1cc2occc2c(OC)c1-c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1 103240057 JTVXMDDKBLTKHW-UHFFFAOYSA-N 493.516 4.756 0 1 JJAF COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc23)c(C)n1 117170134 NEBNFHGTCGMBAP-UHFFFAOYSA-N 459.015 4.501 0 1 JJAF CC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@]1(O)c1ccc2[nH]c(NC(=O)OC)nc2c1 142171681 ISAYWFXFDWDBCC-BKMJKUGQSA-N 456.502 4.542 0 1 JJAF Cc1cc(C(=O)O)c2c(c1)nc(-c1c(F)c(F)c(-c3ccc(O)cc3)c(F)c1F)n2CCO 144817510 BTJZWKLGVNJDJE-UHFFFAOYSA-N 460.383 4.631 0 1 JJAF O=C1Nc2ncccc2[C@@]12Cc1cc3ccc(CN4CCC5(CC4)OCc4ccccc45)nc3cc1C2 169703614 BYSHUMWQWHSPMZ-PMERELPUSA-N 488.591 4.640 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 201108079 TXKJCYNWJXCNRY-QHPDVLMOSA-N 461.606 4.777 0 1 JJAF Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCOCC2)C1 261097519 FQUOGEWRQYVMRQ-ZRZAMGCNSA-N 476.584 4.772 0 1 JJAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299882580 PZYPJPFZTYJYIY-NONMYBRGSA-N 478.633 4.699 0 1 JJAF O[C@H](CCn1cc(-c2ccc3ccccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1 473103000 NABRVDOPGSXUEG-JOCHJYFZSA-N 496.442 4.978 0 1 JJAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586924788 VMSNMAIUUNGMSZ-UHFFFAOYSA-N 469.460 4.831 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(Cl)cnc(Cl)c4[nH]3)CC2)cc1 586955633 UHNMEZRJAZYVBT-UHFFFAOYSA-N 453.395 4.956 0 1 JJAF Cc1c(Br)cnc2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc12 586963480 JWFJVZDHNFTMMH-UHFFFAOYSA-N 491.802 4.814 0 1 JJAF O=C1COc2cc3[nH]c(-c4ccccc4OCc4ccc(Br)cc4)nc3cc2N1 586998962 UJMRBFPSTWLEKM-UHFFFAOYSA-N 450.292 4.902 0 1 JJAF FC(F)(F)c1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1Br 587006265 KOKCWEITQGTZJI-UHFFFAOYSA-N 461.039 4.816 0 1 JJAF CCOC(=O)c1cc(Br)c2nc(-c3cccn4c(Br)cnc34)[nH]c2c1 587007101 MDCUGOVOQRQTMC-UHFFFAOYSA-N 464.117 4.579 0 1 JJAF O=C(NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1cc2c(s1)CCC2 587034870 MJXAURMAOFMFJD-UHFFFAOYSA-N 460.275 4.704 0 1 JJAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(Br)cnc(Br)c2[nH]1 587116015 JSAPSHIPQSEGSO-UHFFFAOYSA-N 459.451 4.556 0 1 JJAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)c(Br)cc3[nH]2)CCC(O)CC1 587234865 XVTCTOSUWCIBND-UHFFFAOYSA-N 489.208 4.743 0 1 JJAF COC(=O)c1cc2nc([C@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c(F)c1Nc1ccccc1 587246943 KJCGUYXDODQNNI-SANMLTNESA-N 460.509 4.584 0 1 JJAF Cn1nc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587539635 FXYFURQWRBKAFP-AVRDEDQJSA-N 451.276 4.744 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548479 UTCOCHKQHBMGLJ-JPYJTQIMSA-N 466.287 4.526 0 1 JJAF Cc1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cccc(O)c1C2=O 587609225 NRYHPNILQJSGQB-YWEHKCAJSA-N 466.445 4.562 0 1 JJAF COCOc1ccccc1[C@]1(c2ccncc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587777438 HSPLTDVDBNDMMV-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2cccc(OC(C)=O)c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962631148 QNAQHPRCWMRHDZ-HMILPKGGSA-N 483.605 4.873 0 1 JJAF O=Cc1ccccc1Oc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962646004 VVAWMJRWLGXWCN-RBBKRZOGSA-N 457.404 4.878 0 1 JJAF O=c1c(-c2ccc3c(c2)OCCO3)c(CO)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12 1857613973 YDMZCGJXNWGVBH-UHFFFAOYSA-N 455.514 4.578 0 1 JJAF CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCCc1ccccc1 2356321096 OFLUMOXTGRVNGQ-RBJSKKJNSA-N 478.541 4.585 0 1 JJAF CCCCc1oc(CCc2ccc(O)c(OCCc3cc([C@@H](C)CNC[C@H](C)O)c[nH]3)c2)cc1CO 2356381488 OQKJDMXQXQXDDQ-SFTDATJTSA-N 498.664 4.629 0 1 JJAF CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 61921166 LUZAXXCMDSTBSM-LBNVMWSVSA-N 481.596 4.879 0 3 JJAF COC(=O)[C@@]12C[C@@H](CC(=O)NCc3cccs3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 95566868 KZSZJJQFDLHTGD-NFQMXDRXSA-N 480.630 4.666 0 3 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 769474 XTBDNEISZUAVMF-BDYUSTAISA-N 475.564 4.741 0 1 JJAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1 835554 BSVIXLYGOXFRAH-UHFFFAOYSA-N 475.969 4.608 0 1 JJAF Cc1ccc([C@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130389 BGIULBVWLUQYGR-RNWIMVQKSA-N 467.544 4.847 0 1 JJAF biogenic N=C(N)c1cccc(Cn2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc3c(O)cccc32)c1 3831859 ZYSSITBAMVZEII-UHFFFAOYSA-N 467.356 4.916 0 1 JJAF CCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1 13760689 TZMGBKNGAYOAKZ-UHFFFAOYSA-N 456.527 4.824 0 1 JJAF Oc1ccc(NC[C@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 22941109 LTNVVBFFQDNXMQ-NDEPHWFRSA-N 495.614 4.673 0 1 JJAF CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(=O)NC)CC1 26674975 QJNIPJCUBGLBFL-MSOLQXFVSA-N 471.642 4.798 0 1 JJAF COc1ccc2nccc([C@H]3CN(C4CCN(Cc5ccc6ccccc6n5)CC4)C(=O)O3)c2c1 28893419 WRUAHFQBYNBLLM-HHHXNRCGSA-N 468.557 4.950 0 1 JJAF CCOC(=O)C1=C(C)N=C(/C=C(\O)OCC)[C@H](C(=O)OCC)[C@H]1c1ccccc1C(F)(F)F 29399553 BIYIYMPEVICJBW-ZKMZRDRYSA-N 469.456 4.696 0 1 JJAF O=C1C[C@H](c2nnn[nH]2)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21 29462385 VYUVQHQQLJVMFW-RUZDIDTESA-N 479.496 4.612 0 1 JJAF Cn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCCCC1 45320512 PMBOIKIKZXCKLE-UHFFFAOYSA-N 455.509 4.874 0 1 JJAF COc1ccc(CCN2C[C@H](CNC(=O)c3cccc(Cl)c3)[C@@H](c3ccoc3)C2)cc1OC 71330925 BEKVHVIWERUWGC-JTHBVZDNSA-N 468.981 4.638 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCc2ccccn2)cc1 82181517 SNQFWAXCONTZAO-UHFFFAOYSA-N 482.519 4.669 0 1 JJAF COc1cc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82187818 YDYPVYSPCDWCOO-SIKLNZKXSA-N 486.620 4.907 0 1 JJAF CCCN1C(=O)[C@H](CCCn2cnc3c(NCc4ccccc4)ncnc32)[C@H]1c1ccccc1 84709423 MUOPFHDRBASKFB-ISKFKSNPSA-N 454.578 4.828 0 1 JJAF COc1cc(/C=C2\CCCN3C[C@@H](COCc4ccccc4)ON=C23)ccc1-n1cnc(C)c1 95572767 SYAXBYCJQLDELZ-NXAROGRYSA-N 458.562 4.598 0 1 JJAF O=C(CCCc1ccc2cccnc2n1)NCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)nc1 95574082 UHJPHULYDYNQMT-UHFFFAOYSA-N 469.442 4.884 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95688791 UBWMIYXJQVYFAA-BVFVYWQFSA-N 499.627 4.571 0 1 JJAF Cn1c(=O)c(NC(=O)CCCCCCCCCCOn2nnc3ccccc32)c(O)c2ccccc21 102972531 LUPYFMKWPXQPPJ-UHFFFAOYSA-N 491.592 4.567 0 1 JJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cccc(C)n2)cc(OC)c1OC 104701064 NKWVRVHVIRBRNT-QHCPKHFHSA-N 463.534 4.863 0 1 JJAF Cn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O 113408341 SVOBTXZWDBHNQA-UHFFFAOYSA-N 495.583 4.536 0 1 JJAF CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(C[C@H](O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 147560048 KROAAONPLZABTR-YSILZPMOSA-N 494.459 4.960 0 1 JJAF COc1cc(/C=C/C(=O)NCCn2c(C)c(CN3CCCCC3)c3ccccc32)cc(OC)c1OC 169334455 ZQCMNAXNSPELAE-OUKQBFOZSA-N 491.632 4.791 0 1 JJAF CCCCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 202441157 IHJKSTNABLFRCL-UHFFFAOYSA-N 484.338 4.716 0 1 JJAF Cc1ccc(-c2noc(CO[C@@H]3CC(F)(F)C3(F)F)n2)cc1NC(=O)c1cnc2ccccn12 206447422 AJALWDBRAVSTFX-MRXNPFEDSA-N 475.402 4.505 0 1 JJAF C/C(=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)[C@@H](C)C(C)C 255281972 XWBSJQAHXPZQLU-FWERCRPWSA-N 462.715 4.937 0 1 JJAF COc1ccc(-c2c(CO)n(Cc3cccc(C(F)(F)F)c3)c3ccc(S(C)(=O)=O)cc23)cn1 299818991 BVIFZQSTLISWHW-UHFFFAOYSA-N 490.503 4.675 0 1 JJAF Nc1nccc(-c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccc(Br)cc23)n1 299852623 VLGLHGTVWYPQAA-UHFFFAOYSA-N 497.296 4.699 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299881793 ORAXTWNGRVPMHJ-CWDLOFLHSA-N 478.976 4.550 0 1 JJAF Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3ccc(I)cc3[nH]2)c1 586914476 QLQYPQRTSFFJLH-UHFFFAOYSA-N 456.239 4.936 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(/C=C/S(=O)(=O)c5ccccc5)[nH]c4c3)o2)cc1 586924377 PIPBWBAQSPKPFB-BUHFOSPRSA-N 458.499 4.733 0 1 JJAF Cc1nn(Cc2nc3cc(Br)c(Br)cc3[nH]2)c(C)c1Br 586979457 ZYCGHCZEOMJORY-UHFFFAOYSA-N 462.971 4.712 0 1 JJAF Cc1cc(-c2nc3c(Br)cc(F)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126247 WLHWVGBQRUAGJW-UHFFFAOYSA-N 452.227 4.701 0 1 JJAF CCOC(=O)C(=CNc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)OCC 587508303 ANNSEVTWFVWPDK-NDEPHWFRSA-N 477.557 4.868 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)CC1 587530194 BHFSXSXYVAOYCL-SANMLTNESA-N 453.604 4.867 0 1 JJAF COP(=O)(C[C@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)OC 587605341 CFABOJJQAFCSDZ-URXFXBBRSA-N 470.414 4.658 0 1 JJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCSCC1 587619981 WJWRIZZECSYOOX-ZEQKJWHPSA-N 463.555 4.653 0 1 JJAF Cn1nc(C2CC2)c2c(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc(C3CC3)nc21 587661550 QEQRQJIPLXHYMT-UHFFFAOYSA-N 479.515 4.928 0 1 JJAF CCOc1ccc(-c2nn(-c3nnc(C)n3-c3ccccc3)c(=O)c3ccccc23)cc1OCC 587670991 XKZJMZSNUTYOGZ-UHFFFAOYSA-N 467.529 4.739 0 1 JJAF COc1cc(OC)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587679623 RETZVUNIVWIEOW-YYSFKGJASA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(I)c(O)c2)N1 587739794 VWGOGOMPRVHSQG-VPTHRUTESA-N 462.100 4.522 0 1 JJAF Cc1ccc2c(c1N)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O 587747000 OLRKQAFYZNCSMD-RKNYENMMSA-N 451.339 4.849 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)N1 587768091 SSSCRIYYOQMTPR-FPTDNZKUSA-N 469.395 4.508 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3C[C@@H](CN(C(=O)OC(C)(C)C)C3)C2)N1 587773994 LFVSLTYVFVQYHQ-RRFJBIMHSA-N 453.396 4.985 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cn1 587864352 YFQLPYXLEQLIHU-IYBDPMFKSA-N 494.539 4.628 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]12C=CN(C1CC1)C(=O)[C@@H]2Cc1ccc(F)cc1 962374167 OKQMTFILPNRRGI-IGKIAQTJSA-N 461.606 4.857 0 1 JJAF C=Cn1c([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc2c1CCN(Cc1ccccc1)C2 962976732 ODDYSROZIAHOPY-NBGIEHNGSA-N 483.946 4.767 0 1 JJAF COc1cccc([C@]2(c3cc(F)c(F)c(F)c3)NCCc3cc4cccc(OC)c4nc32)n1 963029605 DPBPABUPPOSFBK-VWLOTQADSA-N 451.448 4.502 0 1 JJAF COc1ccccc1[C@]1(c2ccc(C3OCCO3)cc2)NCCc2cnc3c(OC)cccc3c21 963066019 LAJXGLRFUCZMEX-LJAQVGFWSA-N 468.553 4.735 0 1 JJAF C[C@]1(c2c(Cl)ncnc2Cl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963447508 KOLGLSZOHDHFTE-XDHUDOTRSA-N 481.339 4.680 0 1 JJAF COc1ccc(-c2ccc3ncnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3c2)cc1OC 1772577471 IBITZDMARMUFQZ-SFHVURJKSA-N 451.523 4.702 0 1 JJAF CN[C@@H](C)C(=O)Nc1cc(-c2c(Cl)cnc3ccccc23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772585638 GMMQYLICBHTHGS-ZDUSSCGKSA-N 495.370 4.797 0 1 JJAF Oc1nc(N2CC[C@@H]3CCCC[C@H]3C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772623864 BSLVBLKTKZAEOS-OKZBNKHCSA-N 464.639 4.639 0 1 JJAF CC[C@@H](c1ccc2c(c1)CCO2)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)CC(C)C 1772637540 FUGUQZLDGGXDGB-DEOSSOPVSA-N 494.632 4.767 0 1 JJAF CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCCc1ccccc1 2356321095 OFLUMOXTGRVNGQ-CUBQBAPOSA-N 478.541 4.585 0 1 JJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O 2356594158 KUYWDBVHKFAEJK-OWJKZOSVSA-N 462.671 4.641 0 1 JJAF COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(O)nc2cc1OC 8663874 VIEGMAUCXWHBOZ-XMMPIXPASA-N 480.613 4.803 0 3 JJAF O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(c1)ncn2CCN1CCCC1 13609993 RHSBHEKRTFEYDD-UHFFFAOYSA-N 454.574 4.892 0 1 JJAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1 13803326 HFMHGWWJWDMFFN-UHFFFAOYSA-N 460.937 4.666 0 1 JJAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4n3)cc1)CC2 29063211 OWDKQYZKJSCJLQ-UHFFFAOYSA-N 468.557 4.500 0 1 JJAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc21 29468933 ZSUIOQYCFPRDMD-UHFFFAOYSA-N 474.513 4.595 0 1 JJAF O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@]12CCCO2 39183748 IKWGVSISVZBXEI-CMPUJJQDSA-N 490.596 4.640 0 1 JJAF C[C@H]1CCC[C@@H](C)N1Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 40568215 HHQBGLFFTJIAEO-CTWZREHQSA-N 477.668 4.833 0 1 JJAF CCCCCN1CCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 45201437 JGPBZSWHAAAROI-NRFANRHFSA-N 497.583 4.891 0 1 JJAF COc1cccc(CSc2nc(O)c(I)c(Cc3ccccc3)n2)c1 49113170 YWJLBZRDNNTTGH-UHFFFAOYSA-N 464.328 4.679 0 1 JJAF COc1ccc([C@@H]2SCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)cc1OC 72105958 WETSGMIERGWCKF-QHCPKHFHSA-N 457.983 4.982 0 1 JJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc5c(cc4[nH]3)CCC5)ccnc2N1 72291440 PVHIKHBFEDYUHJ-SDHOMARFSA-N 450.498 4.766 0 1 JJAF O=C(NCc1ccccc1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82140928 YVGISPSEUAOBOS-UHFFFAOYSA-N 456.477 4.554 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@@H](C(N)=O)C4)nc3-c3ccccc3)s2)cc1 82162962 YQYWWWCNMQHGQS-LJQANCHMSA-N 471.586 4.644 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 82193918 ACJZEHBRPSTHDJ-XLIONFOSSA-N 485.654 4.906 0 1 JJAF Cc1cccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 95569591 IGGOVGQDTVXURX-UHFFFAOYSA-N 453.502 4.520 0 1 JJAF COc1cc(C)cc(OC)c1-c1csc2c(N(CC3CC3)C3CCOCC3)c(OC)nn12 96172549 NFRNPJQFEXIFTF-UHFFFAOYSA-N 457.596 4.792 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 100757268 PCRWOHMPDVYVEE-FNFLUXIASA-N 480.605 4.896 0 1 JJAF N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCCCC3)c2)cc1 114707493 RLORKMYUOQKUAO-UHFFFAOYSA-N 471.561 4.902 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCCCC4)cc3)oc2c1 139357649 WAASEPTWAUSUFZ-LJQANCHMSA-N 460.578 5.000 0 1 JJAF CN[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 169320876 QWOCVXADIIBKOU-QKDODKLFSA-N 472.585 4.692 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3cscn3)n1C2 226092527 BASXUBNHRSXLCS-IINYFYTJSA-N 453.877 4.823 0 1 JJAF COC(=O)C[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)/C=C\c5ccccc5)[C@@H]4CC1)[C@H]32 238780038 NUCTZCUWTKEPJD-ZHZYRPAWSA-N 486.612 4.573 0 1 JJAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 255261822 QXNQZDXCXYSMPX-FGCJPWBRSA-N 490.725 4.650 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)C(CO)(CO)[C@H]2CC4)O1 257511392 PGCCXLDWXXFVMP-RYKLZWMASA-N 474.682 4.568 0 1 JJAF endogenous,in-man COC(=O)CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)CCC(=O)[C@H]13 299832217 FKWBGFNBUYBDSC-CADHWDSDSA-N 497.676 4.655 0 1 JJAF COC(=O)c1cc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2c(F)c1Nc1ccccc1 587163936 VOAQBDKZFBADDL-UHFFFAOYSA-N 450.445 4.943 0 1 JJAF N=c1[nH]c2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc-2c(Cl)[nH]1 587221805 IQXNPRBBVHXKOD-OAQYLSRUSA-N 496.958 4.999 0 1 JJAF O=C(O)C1=COc2ccc(Cl)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587326188 AJIYYXUPQRNQCA-ZJSXRUAMSA-N 452.821 4.800 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354951 WDWVZNRATCXQLM-UVJUKZLASA-N 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COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)c4ccc(N(C)C)cc4)[nH]c3c2)cc1 587195754 MAWHVGXDDNXJDR-INIZCTEOSA-N 450.564 4.590 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@@H]2C1 587333991 DJMJAWBTZHTYLU-VSIMYATPSA-N 453.510 4.762 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2c(N)c(C)cc(Br)c21 587373267 SSFPKOKHOPDYLL-DEOSSOPVSA-N 463.331 4.684 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1coc4c(Br)cc(Br)cc4c1=O)[C@@H](C2)C3=O 587417729 PGIXDEUORWQCGN-WLRWDXFRSA-N 492.119 4.815 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]1CC(C)C)[C@@H](C2)C3=O 587438947 RZLXMVSLSWFSDK-MJFCFFJISA-N 477.601 4.864 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CCCCC1OCCO1)(CNC(=O)OC(C)(C)C)CC2=O 587470880 OYLAHIPLIVVGFU-VWLOTQADSA-N 463.571 4.507 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1cc3ccccc3cc1OC)([C@H]1CCCN(C=O)C1=O)CC2=O 587477487 YGBOKBALYFRWRG-ZTOMLWHTSA-N 487.552 4.762 0 1 JJAF COCOc1ccc([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588608 UETLQJLXBFEJJF-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF CCOC(=O)c1c(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)sc(C)c1C 587609809 AGRHXSBAWAPXNO-RLWLMLJZSA-N 495.553 4.996 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587685038 XFGAYUZSRPOBNS-NSPYISDASA-N 471.164 4.692 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587693856 FVWYKEUUCXGJNC-GTJPDFRWSA-N 468.750 4.542 0 1 JJAF COc1ccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587721324 OZMJKICRJCNIHC-WSVYEEACSA-N 472.301 4.608 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1C 587752766 FOMAZNYYJDTODS-MYYSRTQBSA-N 489.385 4.575 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCCCC1 587764362 DWHFTZZPEAFPDV-IZHWHUGBSA-N 491.401 4.612 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(Cn2cc(Br)cn2)cc1 587869369 IFNOAMCPPBEGNF-UHFFFAOYSA-N 469.314 4.784 0 1 JJAF COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=S)N2c2cc(OC)c(OC)c(OC)c2)cc1O 653692824 PBKPSZQGYDGFFL-VWNXMTODSA-N 467.543 4.763 0 1 JJAF COc1cccc(-c2nn(C(C)(C)C)cc2[C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962635075 OHKDYBWKGCPOPN-IRLDBZIGSA-N 489.494 4.901 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](C)([C@@H](C)Oc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638491 UGUCTLBOKOTTDP-DRKZVIBPSA-N 453.535 4.818 0 1 JJAF CCCc1noc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)n1 962680694 RJJWMCGFRGEEIW-FQEVSTJZSA-N 475.467 4.846 0 1 JJAF COCCn1cc([C@@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c2ccccc21 963158841 SONUAIVKTAQOHK-SSEXGKCCSA-N 499.611 4.849 0 1 JJAF COCCOC[C@]1(F)CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772587115 PLDVGXFOXHGNIU-QHCPKHFHSA-N 493.457 4.658 0 1 JJAF COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1 1772630258 KRIXACWMNODMEB-UHFFFAOYSA-N 465.558 4.532 0 1 JJAF C[C@H]1CN(c2ccc(Nc3nc4cc(Nc5cccc(C(F)(F)F)c5)ncc4[nH]3)nc2)CCN1 1857612332 QFGNXNGHPCADEM-AWEZNQCLSA-N 468.487 4.657 0 1 JJAF CCN(c1cc2oc(C3CC3)cc2c(C(=O)NCc2c(OC)cc(C)nc2O)c1C)C1CCOCC1 1857634133 RDTWWOGVLSHQRK-UHFFFAOYSA-N 493.604 4.972 0 1 JJAF CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1 1857758751 BYHCVEJLZXEHHO-UHFFFAOYSA-N 488.615 4.798 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3[C@@H](CO)[C@@H](O)CC[C@]34C)[C@H]2[C@]1(C)O 2356469045 ZHRYALQUFFGHDM-ZEJYEZNQSA-N 474.682 4.787 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@H]5CC[C@@]43C)C2)C1 2356696550 FJJQNQUIZRSMKR-QAMHEELISA-N 460.699 4.839 0 1 JJAF CC1=C[C@H](CN(C(=O)C2CC2)C(=O)C2CC2)[C@@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccncc2)o1 2356729014 ZWKOFZKEGPKOJA-DNVJHFABSA-N 462.594 4.704 0 1 JJAF CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO 13656945 CQMISPIOKWYRMZ-HFMPRLQTSA-N 463.496 4.771 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789569 MSGDTAUQJSJRJN-QPPBQGQZSA-N 454.586 4.685 0 1 JJAF CCCSC1=NS(=O)(=O)c2ccccc2N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1540848 FRJPYOMVOWQPGW-UHFFFAOYSA-N 490.614 4.742 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 4045612 HREGMOQYISFNRE-XNMGPUDCSA-N 471.601 4.646 0 1 JJAF O=C(c1ccc(-c2ccco2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13493112 KPRXMVZWFKXRFL-VWLOTQADSA-N 466.449 4.855 0 1 JJAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1 15956505 HLISWTKXULUEDQ-LEAFIULHSA-N 497.595 4.530 0 1 JJAF biogenic C[C@H](Nc1nccc(-n2cc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1 27107777 WOZNUFNHHCRSBL-IBGZPJMESA-N 472.568 4.555 0 1 JJAF CC[C@@H](C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976066 UGHMLJBMVXPYQL-HUUCEWRRSA-N 489.421 4.594 0 1 JJAF Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1 29131256 VYPFXAQENHJVIR-UHFFFAOYSA-N 462.531 4.644 0 1 JJAF Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(F)cc2)nc1-c1ccccc1 36269769 AQWPTEYHBXESRD-DQEYMECFSA-N 454.549 4.720 0 1 JJAF CN1CCCN(c2ccnc3cc4c(cc23)N(C(=O)c2ccc(C(F)(F)F)cc2)CC4)CC1 45230593 CEFIVPDDXQFMRW-UHFFFAOYSA-N 454.496 4.598 0 1 JJAF CC(C)(C)OC(=O)CCN1C(=O)CS[C@@H]1c1cnccc1-c1ccc(Br)cc1 45337124 OTTPOVGIMTUOJV-HXUWFJFHSA-N 463.397 4.817 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(F)(F)F)on2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21 53294245 BAPGJVSPRJCYMF-VOTSOKGWSA-N 469.427 4.596 0 1 JJAF COc1ccc(NC(=O)N2CCc3nc(COc4ccccc4)c4c(c3C2)CO[C@H](C)C4)cc1 66138708 OCRXXPUGMIMGFM-GOSISDBHSA-N 459.546 4.721 0 1 JJAF COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC(C)=O)c(C)c4oc3=O)ccc2OC)c1 72171821 MNCCHHUEIRUXHC-UHFFFAOYSA-N 473.481 4.963 0 1 JJAF COc1ccccc1CCNc1ncc(C(=O)NCc2ccccc2)c(-c2ccc(F)cc2)n1 82141216 DHCOSCBFEKBDGR-UHFFFAOYSA-N 456.521 4.876 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccccc1F 82159077 MNEWOGLNAYQOKM-RTBURBONSA-N 462.569 4.746 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)Cc1ccccc1OCc1ccccc1 82199045 ARISMNHMKGGXSM-DQEYMECFSA-N 466.622 4.511 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82219655 DHUIIGVGEURVBY-LQGLAIQGSA-N 486.678 4.607 0 1 JJAF CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1 95559564 BYHMRSHIDGDWLN-UHFFFAOYSA-N 457.456 4.701 0 1 JJAF CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O 95596384 UCQJUBOMLHYQTJ-UHFFFAOYSA-N 493.486 4.791 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95689647 LRUQUVHRPDASPT-OUDXUNEISA-N 494.636 4.547 0 1 JJAF Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2C)c2ccccc23)cc1C 96142740 DOZSSCNBUQXVGR-UHFFFAOYSA-N 457.559 4.648 0 1 JJAF Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)ccc1F 96284541 CPBVVKIMYHVWGA-UHFFFAOYSA-N 473.527 4.548 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1ccccn1)CC2 144281340 SRCTVUQIJNATBV-YRNVUSSQSA-N 460.505 4.512 0 1 JJAF O=C(Nc1ccc2c(c1)NNC2)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 169718747 IWLSFGNCEVXJQV-UWDQQESISA-N 465.617 4.891 0 1 JJAF COc1cc(OC)cc(N(CC2CCN(C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204154577 BXMUZNHPFQUNSZ-UHFFFAOYSA-N 472.593 4.527 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1cc(F)ccc1F 206793995 BGCUHHUWSRCRFT-FQEVSTJZSA-N 494.903 4.822 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 238730626 WYSCHOWKFGZWEY-KETXMAQBSA-N 456.623 4.508 0 1 JJAF C[C@H]1CC[C@@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1 299868203 REUXBUPBUPCMMB-DLBZAZTESA-N 481.478 4.906 0 1 JJAF c1ccc2c(c1)OC[C@H](CN1CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC1)O2 473154785 LTBPWXMCJRDIKD-DEOSSOPVSA-N 485.584 4.721 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(Br)ncc4[nH]3)c2)cc1 586931627 ZYEAUSZOEGLQGN-UHFFFAOYSA-N 457.353 4.521 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(CSc3nccn3-c3ccc(C)cc3C)[nH]c2c1 586966445 NKNIBXGLGFQGNT-UHFFFAOYSA-N 469.636 4.736 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1 587034467 NFUDKDYOWXSKHX-UHFFFAOYSA-N 490.651 4.615 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cccc(C(N)=O)c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055630 LWFSALGEFJDWGC-SFHVURJKSA-N 471.344 4.534 0 1 JJAF CCOC(=O)C[C@@]1(Cc2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329820 DJZKXRVYCQMHHF-AZGAKELHSA-N 452.453 4.964 0 1 JJAF COc1ccc(OC)c([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587349482 INBQPVLADKBUDU-AZGAKELHSA-N 466.461 4.668 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(c1ccc(OCC(=O)O)cc1)[C@@H](C2)C3=O 587421177 KNZIGCMZZGLVPS-NBGIEHNGSA-N 450.874 4.503 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)(c1c(N)sc3c1CCS(=O)(=O)C3)CC2=O 587493610 SSABDNROPOHMRN-SANMLTNESA-N 497.638 4.677 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cn1ccnc1)c1ccccc1Br 587542943 ZHMBLCBGUIDMBJ-XUZZJYLKSA-N 477.314 4.909 0 1 JJAF O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587611323 SDTQRSKQZOMLQQ-QHCPKHFHSA-N 482.444 4.694 0 1 JJAF O=C(COc1ccc(Br)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657282 TWRXGIWXIADXAG-UHFFFAOYSA-N 453.267 4.684 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)C(=O)O 587681279 RYRDYWMLLMSRHO-JJQCHNSYSA-N 487.163 4.826 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(Br)cc2)N1 587685662 YEVAAEMUFTXTMQ-NSPYISDASA-N 471.164 4.993 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)cc(Cl)cc12 587688822 YVEYOFRJQILDJP-GJEGPGMTSA-N 474.555 4.734 0 1 JJAF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N(CC)CC 587738562 BGVNFNCIODBXRF-IZHWHUGBSA-N 493.417 4.858 0 1 JJAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N(CC)CC 587739903 IBJNXJIUKFVKIA-OWJWWREXSA-N 493.417 4.858 0 1 JJAF COCOc1ccc([C@]2(c3ccncc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587779534 TUJFVDUKOPPHMQ-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF CCOC(=O)[C@@]1(c2cc(C)c(OC)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805560 GIQLRFMVVLPHRK-FPTDNZKUSA-N 450.348 4.555 0 1 JJAF COc1ccc(O)c(C(=O)C[C@@]2(c3ccccc3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962640773 RVBHERVQJHTKMA-XDBZFTIUSA-N 461.558 4.811 0 1 JJAF COc1cccc(OC)c1[C@@]1(c2ccc(OC(C)=O)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962728079 CACJSAWWDLSWSP-RLWLMLJZSA-N 499.485 4.567 0 1 JJAF CC(=O)Oc1ccccc1[C@]1(c2cccc(C(F)(F)F)c2)NCCc2c1c(C(C)C)nn2C 962915866 VQJHMDKPBIPCPI-DEOSSOPVSA-N 457.496 4.925 0 1 JJAF CCOC(=O)CC[C@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922418 CRABWXZMWVUQRD-RPLLCQBOSA-N 497.494 4.649 0 1 JJAF Cc1cc(C)cc([C@]2([C@H]3CC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962962945 HXUWKVDSIQUQJC-KSAXSYMOSA-N 463.908 4.578 0 1 JJAF CCCC1=C[C@@]2(CC(=O)O1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963005926 BAUNAOMXTHVPTR-QFQXNSOFSA-N 478.932 4.799 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCc1ccccc1)C(F)(F)F 963141906 LDPVSXCPIYMYHS-QRWLVFNGSA-N 456.486 4.780 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc(F)c(F)c2)(c2ccccn2)N1 963176474 IHVKFMSZUFBWGD-IIBYNOLFSA-N 468.809 4.923 0 1 JJAF O=C(O)c1cc([C@@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c[nH]1 963181920 ICXVVQXDTXCWMH-GHTZIAJQSA-N 470.875 4.808 0 1 JJAF CSc1sc(C(=O)O)c2c1[C@]1(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233855 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O=C(O)C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1 28455722 RBSUHEPCSZKVSP-VWLOTQADSA-N 486.616 4.808 0 1 JJAF COc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)cc1F 28523916 YJZQLUBOHMFZCG-UHFFFAOYSA-N 478.524 4.947 0 1 JJAF COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br 28563453 BJESSVVDHVPIML-UHFFFAOYSA-N 458.337 4.802 0 1 JJAF O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1 34587474 DYGCSVJUSRRMNV-UHFFFAOYSA-N 482.506 4.634 0 1 JJAF COC(=O)[C@H]1CCCN1c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1 36351868 XNPILZWANOBMQM-OAQYLSRUSA-N 471.479 4.967 0 1 JJAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)[C@H]2SC1 40466098 QZJGGAQFHRCDDQ-ATIYNZHBSA-N 496.592 4.865 0 1 JJAF Cc1ccc(Br)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 43204690 IGGSDKPYXQWLKV-UHFFFAOYSA-N 475.692 4.919 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(C4=NO[C@H](c5ccc(OC)c(OC)c5)O4)cc3)O2)cc1OC 48999343 JMWMUMIZJYQNAC-CLJLJLNGSA-N 492.484 4.535 0 1 JJAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2Cc1ccc(C(F)(F)F)cc1 49032642 WOGUJLBOIUDAQB-VWNXMTODSA-N 470.539 4.859 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H]1CCCC[C@H]1N2 82205650 AVKBEHPADDHZKF-DNQXCXABSA-N 452.558 4.733 0 1 JJAF Cc1c(I)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1 95592251 OJDWNOQMXLYBFI-INIZCTEOSA-N 473.314 4.669 0 1 JJAF C=CS(=O)(=O)Nc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1 96177472 JVHRHDHDZHUCSC-UHFFFAOYSA-N 484.581 4.748 0 1 JJAF CCC[C@@H](Oc1ccc(-n2cc3c(n2)CCCC3)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269690 BFFBGZWQVKRFRU-RUZDIDTESA-N 461.562 4.876 0 1 JJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1OC 104075664 ABDUOIKANFUGRB-HXOBKFHXSA-N 455.551 4.870 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@]21CC(=O)N(C)C(N)=N1 116245752 WQOVFIOFMYBYHK-LRARRHDQSA-N 455.961 4.650 0 1 JJAF O=C(Nc1ccc(CN(CCCN2CCOCC2)Cc2ccccc2)cc1)N1Cc2ccccc2C1 167247268 DBWOJOJIGBDYCG-UHFFFAOYSA-N 484.644 4.959 0 1 JJAF O=C(Nc1ccc(F)c(Cl)c1Cl)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724961 GCAVPZPSDWWASS-CJNGLKHVSA-N 477.323 4.578 0 1 JJAF CCOc1ccc(-c2nc(NC(=O)[C@H]3CCCN3)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 299852017 MCGIZKFGDZYYTJ-GOSISDBHSA-N 483.590 4.592 0 1 JJAF Cn1ccc(=Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)c(N)c2)c2ccccc21 377817457 SMFFEALPUAUAMN-UHFFFAOYSA-O 475.576 4.813 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CC[C@@H](NC(=O)c2ccccc2)CC1 473183164 PFFHLCFISMRQOD-YVHTVYCOSA-N 460.618 4.822 0 1 JJAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(S(=O)(=O)N(CC)CC)cc4[nH]3)ccc12 586918544 NXSWUVOSJIXQLX-UHFFFAOYSA-N 483.590 4.621 0 1 JJAF Cc1c(Br)cnc2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc12 586967580 BDEAQCBDVUPPDF-CHWSQXEVSA-N 499.438 4.878 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc2c1 587141111 XKZFOPXLJMGNCB-UHFFFAOYSA-N 477.876 4.749 0 1 JJAF COc1ccc(C2=C[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c3cc(OC)ccc3O2)c(OC)c1 587450207 DXSOJNVEZIRGRL-LYZGTLIUSA-N 472.493 4.797 0 1 JJAF C[C@]1(c2ccccc2I)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567020 BJIHVNIODUCVBP-WIYYLYMNSA-N 458.251 4.874 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCN(C(=O)OCc1ccccc1)CC2 587593544 KEHUVJOOYNVTKG-WNCULLNHSA-N 459.498 4.915 0 1 JJAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc2N1 587656000 SDEBPMGBXBEDST-VOJFVSQTSA-N 489.404 4.534 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4ccc(O)cc4)on3)c(=O)c3ccccc23)c(O)c1 587666022 XLEJLGSUPDVHBR-UHFFFAOYSA-N 496.523 4.664 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587699504 SOKADTJGKFRDEA-LAJNKCICSA-N 468.750 4.542 0 1 JJAF CCc1cccc2c([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cn(CC(=O)O)c12 587760263 XODLUWGMXOEVNQ-NPMABZOXSA-N 459.359 4.988 0 1 JJAF CCOc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770070 BZVLPCJOQCZMMC-GYCJOSAFSA-N 477.418 4.617 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(O)cc1OC(=O)[C@H]2c1ccccc1 587840923 KQIMNDHMVVGUBE-IKGTYDGASA-N 468.322 4.774 0 1 JJAF COc1ccc(OC)c([C@H]2CCN(C(=O)OC(C)(C)C)C[C@]23NCCc2ccc(F)c(C)c23)c1 962303071 UJAZODGTLWZFLL-ZBLYBZFDSA-N 470.585 4.917 0 1 JJAF O=C(N[C@@H]1C[C@@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2sccc21)C(F)(F)F 962639518 QNVFQMAQYGUAQV-UWUFEASWSA-N 483.559 4.862 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](c1ccncc1)([C@H]1CCSC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962641865 YUIOLZHTCFQDSN-WDZJFXIESA-N 482.602 4.527 0 1 JJAF CC(C)c1nn(C)c2c1[C@@](CSc1nnnn1-c1ccccc1)(c1cccc3ccccc13)NCC2 962915666 ASGSSSRPUHWTFE-MUUNZHRXSA-N 495.656 4.854 0 1 JJAF COc1cccc(CC[C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1 963063182 CPPBMBUMOAIUMZ-SGNDLWITSA-N 494.588 4.848 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)cc1 963140127 JHHSVQZCQLPOMA-LEWJYISDSA-N 494.569 4.933 0 1 JJAF Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCNC2 1772588824 MDCCPQKSTMLOPV-PZGXJGMVSA-N 469.585 4.583 0 1 JJAF N=C(N)NCCC[C@H](NC(=O)c1ccc(C2CCCCCCCCCCC2)s1)C(=O)O 1857579982 PMJAUPAXAWBGEZ-SFHVURJKSA-N 450.649 4.583 0 1 JJAF COc1cccc(OC)c1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 2356307853 ZJHOLCKFUGXOQJ-DKNSAEFCSA-N 470.591 4.666 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356550817 ZMRLIGKFEWIBJX-ZVTPACBHSA-N 488.709 4.645 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@H]3COC(=O)C3)[C@@]21C 2356582329 FKQNDSXQJUBFQW-HDHCRGPWSA-N 470.606 4.768 0 1 JJAF CC(=CCCc1ccoc1)CCC(=O)N[C@H](CCO[P@](=O)(O)OCCCCC(C)C)C(=O)O 2356685934 LWFBNGLRUHINGB-OAQYLSRUSA-N 487.530 4.858 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](C(=O)OC)C(C)C 2356733237 HEJJAQBFBRFGST-FFHOAYQKSA-N 451.648 4.734 0 1 JJAF COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)sc1=O 61907521 MHDKAPSYQORYLN-UHFFFAOYSA-N 470.900 4.877 0 3 JJAF COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2ccccc2C(F)(F)F)sc1=O 61908802 PSNYWJSRJIZPAX-UHFFFAOYSA-N 470.900 4.877 0 3 JJAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1c1cn(C)c2ccccc12 2498700 VBCDOQYDLIKVGZ-IZLXSDGUSA-N 496.586 4.577 0 1 JJAF COc1ccccc1-n1cc(-c2ccc(C)cc2)nc1S(=O)(=O)CC(=O)Nc1ccc(C)cc1 4765709 YWHPAJNJKYECRC-UHFFFAOYSA-N 475.570 4.577 0 1 JJAF C[C@@H](c1ccccc1)n1cnc2c1C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2 13446817 VEKCHCHITAALNX-FNZWTVRRSA-N 465.553 4.662 0 1 JJAF COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 13553248 CNAWUGXPLJMOSN-SFHVURJKSA-N 453.380 4.863 0 1 JJAF Fc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1 26495568 BFLKAUOLVHWXBF-UHFFFAOYSA-N 496.468 4.742 0 1 JJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C[C@@H](C)C(F)(F)F)C1 27900340 DDZBRJBYGLTADL-OKSFRHFOSA-N 458.517 4.738 0 1 JJAF CCSc1nc2cc(S(=O)(=O)NCc3cccc(OC)c3)ccc2n1Cc1ccccc1 28345631 UEBPGQAWUDXCOJ-UHFFFAOYSA-N 467.616 4.684 0 1 JJAF COC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 40641340 KKDGTWCUQKRHJM-UHFFFAOYSA-N 459.586 4.890 0 1 JJAF CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1 45350109 NUXUEZJTLCTLKE-UHFFFAOYSA-N 466.382 4.645 0 1 JJAF CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1 64503835 IMHBHZROVZXBHO-OAQYLSRUSA-N 460.917 4.923 0 1 JJAF CC(=O)O[C@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@H]1[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O 71341780 ZIZQHLXOPLXRBJ-AGBLWHONSA-N 488.709 4.894 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCc3ccc(C)cc3C)cnn2-c2ccccc2)cc1 73162318 DJFADAJUGGIVQF-UHFFFAOYSA-N 474.586 4.528 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2 73197449 OJNRKBILMILZHK-UHFFFAOYSA-O 472.517 4.641 0 1 JJAF O=C(c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2)N1CCOCC1 82185410 ZZYUNJQDLFTSHN-DEOSSOPVSA-N 452.570 4.657 0 1 JJAF O=C(C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1 84634842 ZZPWMQUTOYIKOF-FQEVSTJZSA-N 490.368 4.538 0 1 JJAF COc1cc([C@H](O)[C@H](C)Oc2c(OC)cc(-c3ccccc3)cc2OC)cc(OC)c1OC 84739484 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O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccnc(Cl)c3)c2c1 147776205 CKPMDMZGNPFCCQ-LJQANCHMSA-N 463.944 4.812 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1ccccc1OCCO 169694994 DVRFHVSHZQINEG-XZOQPEGZSA-N 477.582 4.675 0 1 JJAF CNC(=O)c1cc2cccc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3ccccc3)CC4)c2s1 169702432 VVQSKDHBCNGSBR-UHFFFAOYSA-N 480.597 4.884 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(Cl)c(O)c(Cl)c4)ncnc3cc2OC)CC1 201598038 KYYBKNPEMJAXRT-UHFFFAOYSA-N 489.359 4.950 0 1 JJAF Cc1cc(-c2n[nH]c3c(Br)c(NC(=O)N[C@H](C)c4ccccc4)ncc23)ccn1 205428637 LXBVLIVNLWIXSZ-CYBMUJFWSA-N 451.328 4.974 0 1 JJAF CC(C)(C)[C@H]1CCN(c2cccc(Nc3cc(-c4cccc(C(N)=O)c4)nn4ccnc34)n2)C1 207402588 OLFLWMPWWQFIED-IBGZPJMESA-N 455.566 4.506 0 1 JJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccc(OC)cc1 299814165 DQTNKSWEFVFXKW-CCDWMCETSA-N 466.557 4.549 0 1 JJAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)C1 299878255 IRVLTFZGQICYKJ-CMTIAEDTSA-N 487.987 4.836 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299885167 VATCJNHYEHVFRY-BLRMNJQFSA-N 480.348 4.517 0 1 JJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(OC(C)C)c(Br)cc2[nH]1 586964466 DOFDBVRKTQGEGZ-UHFFFAOYSA-N 490.431 4.570 0 1 JJAF Cc1c(Br)cnc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc12 586967581 BDEAQCBDVUPPDF-STQMWFEESA-N 499.438 4.878 0 1 JJAF CC1(C)C(=O)Nc2ccc(-c3nc4ccc(O)c5c4c(c3CC(=O)O)-c3ccccc3C5=O)cc21 586990161 VVFWEQVXMBIBAN-UHFFFAOYSA-N 464.477 4.676 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@@H]2CCCC[C@H]21 587026600 LQEVFFYJBNYGLZ-ZTCOLXNVSA-N 464.635 4.532 0 1 JJAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cc6c(cc5[nH]4)OCCO6)(C3)C1)C2 587087204 BZSCLCIYOKRPIQ-UDVYUIINSA-N 487.387 4.736 0 1 JJAF O=S(=O)(c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1)C(F)(F)F 587166643 YMDJFJZFFCLMSN-UHFFFAOYSA-N 480.468 4.963 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(-n4nc(C)c(Br)c4C)cc1)[C@@H](C2)C3=O 587411989 GOURFMSGJDEURT-MBSDFSHPSA-N 453.336 4.923 0 1 JJAF C[C@]1(c2nc(Br)cnc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587499104 RAGFUICAOKCADB-GOSISDBHSA-N 452.146 4.761 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1coc2ccc(Br)cc2c1=O 587548962 WENRFSBVTXAIBB-AUSIDOKSSA-N 465.255 4.964 0 1 JJAF C[C@]1(c2cnc3[nH]cc(I)c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571867 RUECCNYBDODSPO-XMSQKQJNSA-N 498.276 4.750 0 1 JJAF CS(=O)(=O)c1cccc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572350 SCMXVIZUKUJSNJ-SQHAQQRYSA-N 490.508 4.840 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c3cc(Br)ccc3nn2C)N1 587678033 BIRHEFVAEDUZAE-HUTHGQBESA-N 453.153 4.861 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(Cc3cccc(C(F)(F)F)c3)nn2)N1 587711461 GZSKMWAULANKQL-JEOXALJRSA-N 469.280 4.870 0 1 JJAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)N[C@H](C)Cc2ccc(F)c(Br)c21 587835566 PVTWDFUNHHZSFK-WNHYQHMGSA-N 462.359 4.585 0 1 JJAF CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 962915400 HXPACEIEBZASNA-DEOSSOPVSA-N 455.389 4.786 0 1 JJAF CC[C@]1(c2ccc(O)c(N)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018927 LTADBTKVICTXHI-CUNXSJBXSA-N 489.959 4.914 0 1 JJAF CCOC(=O)C[C@]1(CC(C)(C)C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963144478 STIJPBCMXPKNNS-MHZLTWQESA-N 468.594 4.569 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@]21C(=O)c2ccccc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1 963257098 HAAHHHPBNRUBBN-SXOMAYOGSA-N 495.959 4.732 0 1 JJAF COc1ccc2c(c1OC)[C@](C)([C@H](N=O)c1ccccn1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963818929 VCQPQOMQSQMQGJ-IXCJQBJRSA-N 498.539 4.571 0 1 JJAF CCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 1857757895 CDQKYFAYRNSLQU-UHFFFAOYSA-N 483.556 4.944 0 1 JJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NCC(=O)O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 1911577097 BRXBEVYGOVZBKM-XMEGWQNCSA-N 478.564 4.558 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O)[C@H]1C[C@H]1C 2356500275 UAWXUTQLQAYKSX-FCNISQFGSA-N 460.699 4.979 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 592958 UDAWXCPADPCVBL-TVZXLZGTSA-N 476.598 4.907 0 1 JJAF COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1F 3021738 SFSSZFWTQALWAS-UHFFFAOYSA-N 482.455 4.584 0 1 JJAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 4296931 ALGNQDVCRAYYRV-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4310629 LCUCNKQNWWGGBU-HVCNVCAESA-N 454.567 4.568 0 1 JJAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2cccc(C)c2)[C@@H]1c1c[nH]c2ccccc12 9603318 QSZZTMAGXQHINB-NSOVKSMOSA-N 481.596 4.762 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3COC[C@H]23)OCO4)cc(OC)c1O 11592517 BMJWRZLUIIQSKY-WJQBNGMASA-N 461.514 4.699 0 1 JJAF NS(=O)(=O)c1ccc(-n2nc(COCc3ccccc3)cc2-c2ccc(Cl)cc2)cc1 13761843 PGNOVUUBOKHCPT-UHFFFAOYSA-N 453.951 4.557 0 1 JJAF COc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)Cc1ccccc1 13780793 JNRNSEGOJLSRAH-SANMLTNESA-N 487.669 4.504 0 1 JJAF O=C(c1ccccc1SCCO)N1CCN(Cc2c[nH]cn2)c2ccc(-c3ccccc3)cc2C1 13803085 SGSOBAJLELZXJT-UHFFFAOYSA-N 484.625 4.824 0 1 JJAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCCCC4)CC(=O)N23)cc1 15956300 NHFLEOHVRUDGBR-NAKRPHOHSA-N 499.611 4.752 0 1 JJAF biogenic COc1ccc(/C=C/C(=O)O[C@H]2CCCC[C@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 27557143 GZBHACGYBUCYHA-AMLCABMQSA-N 496.556 4.845 0 1 JJAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1)CC2 28564035 RKMMJWDZCDSCHI-RCZVLFRGSA-N 474.432 4.552 0 1 JJAF COc1ccc(Cn2cc(/C=C3/[C@@H](O)C4CCN3CC4)c3cc(Br)ccc32)cc1 28826459 JNQUKMRSIQVMFE-PCZPJENVSA-N 453.380 4.888 0 1 JJAF Oc1ccc2c(c1)C[C@@H](N(CCc1cccs1)CCN1CCN(c3ccccc3)CC1)CC2 28964161 KNYXBOOAPFHWMJ-SANMLTNESA-N 461.675 4.678 0 1 JJAF Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCCCO4)c23)ccc1OCc1ccccn1 29128713 YXSPCGHWERIFCY-UHFFFAOYSA-N 495.971 4.520 0 1 JJAF O=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2 29484346 CYWWKZIFXRGVMR-UHFFFAOYSA-N 476.571 4.922 0 1 JJAF CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCN)c(I)c1 39649524 SEMIZPFLBUWJCA-UHFFFAOYSA-N 463.315 4.949 0 1 JJAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2[C@@H]2CCCN2C(C)=O)cc1 43018626 YKLHMCDLIZAOMC-DEOSSOPVSA-N 490.585 4.894 0 1 JJAF O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1 59081590 RMUWRXSDAOJENI-UHFFFAOYSA-N 452.480 4.969 0 1 JJAF CCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12 64540793 XWOCGCUYJMJYHX-UHFFFAOYSA-N 479.577 4.534 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C[C@H]4C[C@H]4[C@@]3(C)CC[C@@H]3[C@@](C)(CO)[C@H](O)[C@H](O)C[C@@]34C)[C@@H]2C1 70455551 OZQODJCNMQIQNO-NWZJDBASSA-N 486.693 4.787 0 1 JJAF biogenic,in-vitro Cc1ncsc1C(=O)N1CCN([C@@H](c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1 72142886 VFCDYDJIMHPFEP-IBGZPJMESA-N 464.488 4.552 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(Cl)c3)cc2)cc1)C(=O)O 73140118 HKBXBBXQCDCNLR-HSZRJFAPSA-N 473.978 4.974 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 82192670 ZUYGBZQMKIJEFA-XNMGPUDCSA-N 486.612 4.982 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198372 RIXNMJDJGXMBAU-IEKAPYOZSA-N 492.660 4.848 0 1 JJAF COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(OCC(C)C)cc2Cl)C3)cc1 84651964 SMVHRGCRHJGCQH-UHFFFAOYSA-N 487.040 4.887 0 1 JJAF Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CO)cc21 84706740 IRTGIKJJCCQNIC-UHFFFAOYSA-N 452.432 4.969 0 1 JJAF CC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1 95559942 JWRXOIAKTAXUHC-UHFFFAOYSA-N 458.349 4.641 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21 95582827 STBZVBNQAGOWPH-LMSSTIIKSA-N 469.629 4.509 0 1 JJAF Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(=O)Cc3ccccc3)c1)CCC2 95595175 HLZPAJAUXYGNEU-UHFFFAOYSA-N 459.498 4.820 0 1 JJAF O=C(NCCN1[C@@H]2CC[C@@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1 100877538 AHIVDMYTJFPCST-JWQCQUIFSA-N 477.555 4.891 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@H]3C[C@H]4C[C@@H]3[C@H]3[C@@H](C(=O)O)[C@H]43)ccc2F)cc1F 101421112 NJDXEXYIQVSAJU-TUIDDIDRSA-N 499.598 4.694 0 1 JJAF Cc1c2c(=O)n(-c3ccccc3)nc-2n(CC(=O)N(C)c2ccc(Cl)cc2)c2ccccc12 101449265 AEGFYJHTONSTDK-UHFFFAOYSA-N 456.933 4.917 0 1 JJAF CCOC(=O)[C@@H](Cc1ccc(OCc2cc(=O)oc3cc(C)cc(C)c23)cc1)NC(=O)c1ccccc1 103285928 RKBYGSBITSBWSE-RUZDIDTESA-N 499.563 4.893 0 1 JJAF C[C@@](F)(COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103302912 MHMDPQOWBHVFHN-OAQYLSRUSA-N 450.367 4.935 0 1 JJAF Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccccc2n1 115990504 UCDNJCAQEUFACH-RXVVDRJESA-N 453.550 4.721 0 1 JJAF Cc1ccc(-n2nc(C3CCN([C@@H]4CCC[C@@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 142374663 BEIBMAAXWPHGTE-DENIHFKCSA-N 498.635 4.629 0 1 JJAF COc1ccc(Oc2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(Cl)c1 143247808 RRYXXSDYGSIPGQ-UHFFFAOYSA-N 483.933 4.589 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C 169340131 MDDQIOXYIZYHFT-BTYIYWSLSA-N 481.519 4.692 0 1 JJAF CC(=O)N(C)c1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695399 OJUPVJMMWHZIIR-BJKOFHAPSA-N 474.582 4.896 0 1 JJAF COc1ccc(Cc2cc3cc([C@@](O)(c4cncs4)c4cncn4C)ccc3nc2Cl)cc1 219517750 QTXZNSNYEMLLNM-VWLOTQADSA-N 476.989 4.962 0 1 JJAF COc1ccc2[nH]cc([C@]3(O)C(=O)N(Cc4ccccc4Br)c4ccccc43)c2c1 299834446 XZIQRGCBGFXKIY-DEOSSOPVSA-N 463.331 4.722 0 1 JJAF CN=c1nc(Nc2cccc(S(C)(=O)=O)c2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1 473086056 GPTPHUUWLVDVHW-UHFFFAOYSA-N 478.521 4.988 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(OC(C)C)ccc4[nH]3)cc2)cc1 586944327 KASRAKIVXTVSJY-UHFFFAOYSA-N 463.559 4.698 0 1 JJAF CSc1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1 586945148 YWALJTWHWFXKHZ-UHFFFAOYSA-N 451.573 4.633 0 1 JJAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 586953569 UZWKUKGZHDCCGP-SFHVURJKSA-N 499.420 4.722 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)nc2c1 587258310 GFTQCHGYIWBRJH-SFHVURJKSA-N 481.350 4.684 0 1 JJAF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327220 FQSBMIOOZLVCRS-HKUYNNGSSA-N 462.342 4.780 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351536 UYDOPMGGYNZTSO-LBNVMWSVSA-N 492.499 4.705 0 1 JJAF Cn1c(N)c([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc1=S 587378091 UJLBITVNLONGMR-BKMJKUGQSA-N 473.529 4.879 0 1 JJAF COc1cc2c(cc1OC)C(=O)N(C[C@]1(C)CC(=O)c3ccc4c(c3O1)CCCC4)/C(=C/Cl)N2 587496150 BQXLVLMUBJSQIX-WCDDXEHASA-N 482.964 4.912 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1OCC1OCCO1 587539452 INCUIBLHDHLJHH-URXFXBBRSA-N 499.313 4.609 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589730 QJJNHFWHNXHIHP-KCWPFWIISA-N 456.498 4.599 0 1 JJAF CCOC(=O)C(=O)c1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587621243 SNLUZDROUOLPCT-UHFFFAOYSA-N 491.139 4.982 0 1 JJAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587696394 KGDPHSGLIHONRI-XUSGNXJCSA-N 478.749 4.534 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)cccc2N2CCN(C)CC2)N1 587696967 VILLYCXAIBUTFG-ZSEKCTLFSA-N 452.799 4.617 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587794828 HCFUEZBOZCFHTL-NPMXOYFQSA-N 462.359 4.771 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cn1 587864350 YFQLPYXLEQLIHU-HOTGVXAUSA-N 494.539 4.628 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]1(CC(=O)c1ccc2c(c1)NC(=O)CO2)C(F)(F)F 962394432 AWAPQEYWBUQLOX-QHCPKHFHSA-N 489.519 4.506 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(O)cc2Br)N1 963171226 BQYPVRNYJNYPPT-WFASDCNBSA-N 450.638 4.515 0 1 JJAF COC(=O)c1sc2ncc([C@]3(C)N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cc2c1C 963182252 NKLQJVBQRCMLKJ-SZNDQCEHSA-N 498.910 4.926 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCCC=C2I)N1 963182841 NTNCFOPBFNBLFK-MEBBXXQBSA-N 471.644 4.656 0 1 JJAF O=C(O)CCCCCC[C@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963234811 VIRUOBVLFSOPIP-NVQXNPDNSA-N 468.500 4.781 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(C)cc1)c1c(N)sc2c1CCOC2 963638703 UPEFDPKXAWPTGU-AKJBCIBTSA-N 450.604 4.555 0 1 JJAF CC(C)=CCC[C@H](C)[C@@H](C)[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963684531 DXZUSSNMSRDTKB-SMYQMEHISA-N 478.633 4.860 0 1 JJAF CC1(C)CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)(C)N1CC(F)(F)F 1857656200 MNUHYPSBAOYWPT-UHFFFAOYSA-N 475.515 4.998 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@H]([C@@H]2[C@@H]1C)N34 2356342612 WQJCBMGLZHBHRQ-GRKMINOZSA-N 457.611 4.798 0 1 JJAF COC1=CC(=O)O[C@@]2(C=Cc3ccccc3)[C@@H](c3cc(OC)cc(=O)o3)[C@H](c3ccccc3)[C@H]12 2356718510 XRZOOBAREQKOOU-WXIAYYLYSA-N 456.494 4.685 0 1 JJAF C[C@@H](CCC(=O)N(C)CCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356838992 MFDHSRQWKNAICJ-YHFURBGXSA-N 497.742 4.769 0 1 JJAF O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)c1cccc(C(F)(F)F)c1 2927804 VQEZBDWJHHQDFT-JOCHJYFZSA-N 464.443 4.741 0 1 JJAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 13779840 KTUDWPVXFIWEPN-MLCQCVOFSA-N 499.737 4.539 0 1 JJAF C[C@H](N[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@@H](O)c1ccc(O)cc1 40575815 PKWZGDXLAFMGMS-WPEDWUATSA-N 464.565 4.961 0 1 JJAF O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1 40953933 QMQSFKXBMQSIFH-UHFFFAOYSA-N 453.508 4.708 0 1 JJAF COc1cc(Cn2ccc3c(Nc4cccc(Br)c4)nc(N)nc32)cc(OC)c1OC 73296993 MXJWLONICANFEW-UHFFFAOYSA-N 484.354 4.594 0 1 JJAF C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCCC1 82070735 YFLWGGGTEQUTBF-NSHDSACASA-N 463.378 4.510 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82197534 CBMYCNRSMCOXMQ-LZZQQWMMSA-N 452.570 4.588 0 1 JJAF CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3C(=O)NC)n1)c2OC 84709832 UNCWKKAXUDLWHL-UHFFFAOYSA-N 494.983 4.675 0 1 JJAF O=C1COc2cccc(c2)OCC(=O)NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CN1 84759224 LYRXQWPNXVUMLK-UHFFFAOYSA-N 478.548 4.724 0 1 JJAF COc1c(O)ccc(CCC(=O)C[C@H](O)C[C@H](C)CCCO)c1-c1ccc2ccc(O)cc2c1 85597466 FOIYSKTWXTYADC-IQGLISFBSA-N 466.574 4.978 0 1 JJAF biogenic,in-vitro CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(-c4ccc(C)cc4)[nH]c3c2)c1F 96937582 RJMVTZVGTAANND-UHFFFAOYSA-N 485.516 4.616 0 1 JJAF CSc1c(-c2cccnc2)nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc1N1CCOCC1 118175933 UDJAAIQKEMGHLA-UHFFFAOYSA-N 499.600 4.803 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C\CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@@H](C)OC(C)=O)[C@H]1C(C)C 138205798 NAAYGGKVCGAQLJ-ZZHDIPAGSA-N 478.626 4.924 0 1 JJAF CC(C)[C@]12C=C[C@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 169300552 AKLNTCAMXUXWIN-HDIOYNLWSA-N 452.407 4.808 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cncc(Br)c3[nH]1)C(=O)OC2 586916503 ZXWDSGXXARJRSP-WCIBSUBMSA-N 472.339 4.535 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 586956408 JUPAOIBLJORNLK-UHFFFAOYSA-N 489.475 4.889 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586976609 BACSDLJAYVOGNZ-VIFPVBQESA-N 481.522 4.968 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 587049195 QCLSKJYNQKOBEJ-FPLPWBNLSA-N 466.904 4.932 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587190915 JPCSJNZWQNOYGO-LJQANCHMSA-N 460.538 4.579 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccc(C)cc1 587205893 HEKYCYWILISSCI-AWEZNQCLSA-N 456.262 4.952 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(Br)cc(F)cc32)[C@H]1c1ccc(F)cc1 587332827 KBQULCNIWUPZOJ-PGRDOPGGSA-N 472.241 4.639 0 1 JJAF O=C1c2cccc(O)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccc(O)c21 587357134 SIOZUUUOIJRYPS-YWEHKCAJSA-N 468.436 4.790 0 1 JJAF COC(=O)c1cccc2c1c([C@H]1Oc3cc(OC)cc4c3C(=O)[C@H]1C4)cn2C(=O)OC(C)(C)C 587432661 YRSYUDFSNDTIPD-MWTRTKDXSA-N 463.486 4.708 0 1 JJAF C[C@@]1(c2cnc3[nH]cc(I)c3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587501854 COZCSNUDZIMZTN-NRFANRHFSA-N 458.299 4.927 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cccc2N2CCOCC2)N1 587680640 UPAAYYAIQJMNCE-FKIZINRSSA-N 484.207 4.811 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C=O)cn2C)(C(Cl)(Cl)Cl)N1 587680761 IXCBPZVFIDARQZ-XXFAHNHDSA-N 468.581 4.887 0 1 JJAF COc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587703851 HIDCWDSYKKTYGD-NSPYISDASA-N 460.265 4.896 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(I)ccc2F)N1 587738335 MYWPAJSJTTYUOK-ZKANADHPSA-N 464.091 4.956 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)no1 587746237 ZDRBMKSOFOUHKT-VERVWZFWSA-N 458.331 4.935 0 1 JJAF CCOc1cc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)ccc1C 587780428 UBKFFLQBKDUSLA-UHFFFAOYSA-N 497.643 4.979 0 1 JJAF Cc1ccc2nc(NCc3ccco3)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 587796214 POBPIMAWYOAUSI-PEBXRYMYSA-N 497.368 4.733 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(S(C)(=O)=O)cc2)N1 587848285 HWDWIFJHHXAAEV-WNSKOXEYSA-N 474.395 4.818 0 1 JJAF Cc1ccc(Sc2ccc(NC(=O)C[C@@H]3C(=O)N[C@H](c4ccccn4)N[C@H]3C)cc2)cc1C 618012342 CAAZOUMGKMVXIU-KDSXSNECSA-N 460.603 4.601 0 1 JJAF Cc1ccc([C@]2([C@H]3CC[C@@H](C(=O)O)CC3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1C 962638296 SRADLGWYZRANEV-QHOVFUEWSA-N 491.506 4.936 0 1 JJAF O=C(C[C@]1(c2ccc(F)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)c1ccccc1O 962660052 FZFIJWKNOWNKCG-VMPREFPWSA-N 484.527 4.695 0 1 JJAF CC1(C)Cc2[nH]nc(C(F)(F)F)c2[C@@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963172730 DVYAJJKULSEYGS-XIKOKIGWSA-N 481.824 4.916 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)c3ccc4c(c3)CNCC4)nc(Cl)nc21 963917457 WCKCXLGNWNDFBH-HHHXNRCGSA-N 489.023 4.738 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]21 1857584595 QJJYVPRKXWLVCX-BPXKWBHBSA-N 460.854 4.649 0 1 JJAF O=C(CO)Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1 1857616215 WUSBTNKIFHKIMX-UHFFFAOYSA-N 487.519 4.503 0 1 JJAF COC(=O)c1cc2c(NC(=O)CCC3CCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O 1857748638 HAHWTSDHFFQGDZ-UHFFFAOYSA-N 462.546 4.754 0 1 JJAF CCc1nc2c(OCCc3cccc(OC)c3)cccn2c1N(C=O)Cc1ccc(OC)cc1 61896024 RCVWPNNYAINJLV-UHFFFAOYSA-N 459.546 4.698 0 3 JJAF Cn1c(=O)c2cc(NC(=O)NCCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1 61927071 JHFVFGNKABKPCF-UHFFFAOYSA-N 468.479 4.771 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 771043 DHKJAZUVTFPJAI-NOZRDPDXSA-N 480.586 4.615 0 1 JJAF O=C1CC(C[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)OCc2ccccc2)CC(=O)N1 5539219 WOSIQXBUXBWKIH-NSOVKSMOSA-N 487.596 4.817 0 1 JJAF CCCCc1nn(-c2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832635 GPZUZXGXTKUFKN-UHFFFAOYSA-N 465.561 4.580 0 1 JJAF Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)cc2N)cc1 26376924 MRDUHZZITQBHNA-UHFFFAOYSA-N 455.543 4.779 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 27554060 HKWFOIOUBWUYKS-GCBKXLPISA-N 454.579 4.865 0 1 JJAF C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)[C@@H](O)[C@H](C)[C@H](C)C2 40874582 KFTCQKGLZKQBNY-SEIIMYQLSA-N 486.561 4.827 0 1 JJAF Cc1cc(SCc2cn(-c3ccc(OC(F)(F)F)c(Cl)c3)nn2)ccc1OCC(=O)O 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KXZGUQXFTAIDNP-UHFFFAOYSA-N 460.552 4.907 0 1 JJAF CC(C)(C)n1nnnc1[C@@H](Nc1ccc([C@@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccc(F)cc1 96909903 POEXTABAHPVQBN-WNCULLNHSA-N 485.567 4.797 0 1 JJAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CO)(c3ccccc3)CC2)cc1)C(F)(F)F 101390127 KWXRLWBFVXLLKP-HVCNVCAESA-N 461.524 4.934 0 1 JJAF COc1ccc([C@]2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4C[C@@H](O)CO)CC2(C)C)cc1 141363938 PHOBEWKRVYAPEY-PIKZIKFNSA-N 464.606 4.607 0 1 JJAF CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(OC)c(OC)cc2n1 141989878 DCANTODNDYGXLJ-UHFFFAOYSA-N 478.940 4.602 0 1 JJAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)NC3CC3)c2)cc(-c2ccc3ncsc3c2)n1 142064447 CGUJSFDIDSIRHE-OAHLLOKOSA-N 459.575 4.892 0 1 JJAF C[C@H]1C[C@H](C)CN(CCNC[C@@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1 169295963 NOYCFNCCVAVTTJ-SUNYJGFJSA-N 463.466 4.873 0 1 JJAF CC(=O)NCC1CC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(NC(C)=O)ncnc32)C1 203003683 MEFQLFKPTRWFBN-UHFFFAOYSA-N 483.572 4.723 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCCC(F)(F)C3)cc2)n1 205159184 CNLXSIGCRODFOP-FXAWDEMLSA-N 459.541 4.862 0 1 JJAF COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2cc(C)nc(NCCc3cccs3)n2)cc1 206778828 SEWAIYRVTFQFON-OAQYLSRUSA-N 453.612 4.975 0 1 JJAF COc1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1OCCN1CCC(NC2CC2)CC1 206898161 SVLKVJXUPGSVSN-WDZFZDKYSA-N 470.013 4.596 0 1 JJAF Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccncc3)[nH]c3ccccc23)cc(C)c1Cl 222435708 JTLPBIUYANETOW-UHFFFAOYSA-N 498.004 4.963 0 1 JJAF COc1ccc(-c2c(-c3ccccc3)cnn(C[C@@H]3CCc4c(cccc4OCC(=O)O)C3)c2=O)cc1 299859646 YEDMDQBBXZXOOE-HXUWFJFHSA-N 496.563 4.854 0 1 JJAF Fc1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1Br 587119528 XPQDRYIMYGXOBO-UHFFFAOYSA-N 456.035 4.685 0 1 JJAF CSc1sc(-c2nc3cc(C)cnc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182758 MLZSPGGIQXSLFB-UHFFFAOYSA-N 493.417 4.503 0 1 JJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c(O)c1 587240909 RJUGGUIBCDJRDS-UHFFFAOYSA-N 480.318 4.886 0 1 JJAF CC(C)(C)C(=O)Nc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)cn1 587247505 NGPOXYMKSJAYHU-UHFFFAOYSA-N 453.138 4.530 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(=O)C[C@@H]3Nc4ccccc4NC3=O)cc1)CC2=O 587479728 CQTAOLXOKRVESK-IADCTJSHSA-N 499.567 4.987 0 1 JJAF COc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(O)cc(O)cc1O2 587610643 QCAKCKHJGNASIK-IGKIAQTJSA-N 470.433 4.823 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCN3Cc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667457 JOLHYVSDFFBTFV-VWLOTQADSA-N 482.584 4.530 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587676187 CNVBOBGHVFDICM-LRTDBIEQSA-N 497.250 4.726 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587712360 PAPWUAJXFSSKLI-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2ncc(CO)n2C)(c2ccc(F)cc2)N1 587729853 DTYPLEUNMHEVBC-MCMMXHMISA-N 494.405 4.523 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ccnc2Cl)N1 587738110 KDPFFQLMCUSCFW-JKYUHCHBSA-N 481.534 4.865 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(O)cc2I)N1 587740178 XCJBNACDNPDIGJ-PWJLMRLQSA-N 462.100 4.522 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2CCOCC2)([C@H](C)NC(=O)OC(C)(C)C)N1 587751692 YTESCYWQLOUROD-FBJOKTGGSA-N 471.411 4.658 0 1 JJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(OC)ccc21 587773079 IYABDQUYHFDXKP-NPMABZOXSA-N 475.358 4.573 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587791593 FUGRZCBXRAJRRY-YEJXKQKISA-N 467.342 4.936 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(S)nc3ccccc23)(c2nccn2C)N1 587843244 HRLJGJUNEKBAQH-ZAMGYDSWSA-N 483.410 4.985 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@@]3(C)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)[C@@H]2C1 962951602 FQJOJVNAJTTZIJ-OITUCODZSA-N 466.544 4.685 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccccc2[C@H]2c3ccc(F)cc3C[C@H]3CCCN32)CC1 963093512 BVARKSHJKQYVDA-PXDATVDWSA-N 451.586 4.993 0 1 JJAF O=C(O)CCCC[C@]1(c2cccc3ccccc23)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963223315 AEPJVNOXNLIKJF-LEAFIULHSA-N 454.526 4.876 0 1 JJAF Cc1ccn2c([C@@H]3c4cc(O)ccc4CCN3c3nc(Cl)nc4c3ncn4C(C)C)cnc2c1 963913175 AGXRIJVRVNJGLF-QFIPXVFZSA-N 473.968 4.874 0 1 JJAF COc1ccc2c(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)C[C@H]3C)coc2c1 1772606198 QXNILUFRHNCTAE-MRXNPFEDSA-N 487.585 4.721 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)oc1Cl 1857545202 QVQOFOIQOVRCFZ-CJNGLKHVSA-N 453.757 4.516 0 1 JJAF CCCCCC(=O)N[C@H](C(=O)Nc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1 1911577295 VYMYDFBMRAQOKS-SANMLTNESA-N 487.604 4.947 0 1 JJAF O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1 199391437 NSYKSQCEHHMALW-UHFFFAOYSA-N 466.866 4.846 0 3 JJAF CN(C)c1ccc(C(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)cc1 206039696 NTNVACNVOKOWDR-DAMQTCOWSA-N 459.634 4.665 0 3 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cc(OC)ccc2OC)cc1 767320 IMGFJXNMZKJUJJ-BDYUSTAISA-N 474.557 4.553 0 1 JJAF Brc1ccc(OCc2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1 10311527 UHLJWLPAFVLXAD-UHFFFAOYSA-N 466.158 4.957 0 1 JJAF CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1 13447097 RTZSWSVEJWVMPW-HHHXNRCGSA-N 462.553 4.716 0 1 JJAF Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCOCC3)cc2)c1 26665163 YHGHMFOYFUPMEB-IZZNHLLZSA-N 465.571 4.776 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 28358099 UDAWXCPADPCVBL-VVZHRXSXSA-N 476.598 4.907 0 1 JJAF NC(=O)CN[C@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 36324382 FIYPEZLIXJZQOT-NLWGTHIKSA-N 460.418 4.631 0 1 JJAF COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1 40421027 JTBSHNBPENRZHH-UHFFFAOYSA-N 452.507 4.957 0 1 JJAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC/C=C/c1ccccc1)C(C)(C)O3 40835906 KZJRSIIHPZNBNU-LEBJBYPVSA-N 470.606 4.952 0 1 JJAF Cc1[nH]c(C)c(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c1Br 45187427 QEDISLCVDSLPHE-UHFFFAOYSA-N 452.757 4.907 0 1 JJAF C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 55211366 SRJFISYAXWMIHE-NDEPHWFRSA-N 473.548 4.897 0 1 JJAF CCCCOCCCNC(=O)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(C)C 82082023 ARGRFCVSOUHIEQ-LJQANCHMSA-N 452.020 4.541 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198346 MHXZLGNDSMWXEH-RDGATRHJSA-N 491.563 4.729 0 1 JJAF Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1 101755470 BYZCCTRYGXVFHH-UHFFFAOYSA-N 457.603 4.781 0 1 JJAF O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c([nH]c2c1)C[C@@H]1CCCN1C3 113189439 JPWIRCXAUGCFNS-KRWDZBQOSA-N 450.464 4.920 0 1 JJAF CN1CC[C@H](Oc2ccc(CN3CC[C@@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 169293137 XWVPAMSXCIHGDF-MSOLQXFVSA-N 482.839 4.734 0 1 JJAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169343132 BBPUCEWIGIUQLX-FJGOKHBRSA-N 477.830 4.647 0 1 JJAF CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(=O)OC(C)(C)C)c2c1C 169708341 ZBPBMWKDYSARMR-LBPRGKRZSA-N 489.573 4.534 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc3ccccc3c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720743 LAUDNPCUZMAGHJ-KAYWLYCHSA-N 467.548 4.836 0 1 JJAF C[Si](C)(C)CCOC(=O)[C@@H]1[C@H]2CC(=O)[C@@H](c3cc(O)ccc32)[C@H]1C(=O)OCc1cccc(F)c1 200069047 HARHJEIXHQYICQ-MZURWIMNSA-N 484.596 4.542 0 1 JJAF O=C(NCCc1cn(-c2ccc(Cl)cc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 221640720 TZEGHRGTHUXCBP-UHFFFAOYSA-N 462.781 4.931 0 1 JJAF O=C(N[C@@H]1CCCCN(C[C@H]2CCc3ccccc32)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 261079582 BMRYKEJDIAKWKW-DNQXCXABSA-N 465.601 4.939 0 1 JJAF Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1ccc(-n2cnc(C)n2)cc1Cl)(c1ccccc1)C3 473145377 RZBLGHCLFXYZML-MUUNZHRXSA-N 497.002 4.999 0 1 JJAF CC(C)CCOc1cc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2cc1Br 586952049 AVMLYYLYXASNSY-UHFFFAOYSA-N 472.449 4.748 0 1 JJAF CN(C)/C=C1/C[C@H](NC(=O)OC(C)(C)C)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586987643 PNOYVQDKJWCDPA-FCFCDCELSA-N 471.557 4.894 0 1 JJAF Brc1c(OCc2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc2ccccc12 587001323 NFEZPZZAYKWRDS-UHFFFAOYSA-N 452.352 4.890 0 1 JJAF CC1=C(c2ccc3nc(-c4ccc(=O)n(Cc5ccc(Cl)cc5Cl)c4)[nH]c3c2)NNC(=O)C1 587057117 NUQGATRFJCJILR-UHFFFAOYSA-N 480.355 4.502 0 1 JJAF Nc1c(F)cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1F 587134573 JWXAOIMXATVGTJ-UHFFFAOYSA-N 468.407 4.910 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(OC(F)(F)F)ccc32)[C@H]1c1ccc(F)cc1 587327814 HTWNRRWVUPPHAR-SIKLNZKXSA-N 459.351 4.636 0 1 JJAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347293 UIYBYWIJNMAOMT-JEYPMZLKSA-N 499.535 4.592 0 1 JJAF Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O)cc(O)c1C2=O 587356451 PLWOSAVFKZLUJM-GGXMVOPNSA-N 498.462 4.804 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)cc(I)c1)O2 587385884 GSNQKWLIAQAMQQ-OAHLLOKOSA-N 458.093 4.651 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(I)cc1Br)[C@@H](C2)C3=O 587427180 HJNCZPDLCWDXBK-SJCJKPOMSA-N 471.088 4.551 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C/C1=C/N(C)C)CC2=O 587475166 JTZDNVOWFLQIKW-VNMNUEHBSA-N 464.562 4.537 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1cccs1)([C@@H](C)N1CCC(C(=O)OCC)CC1)CC2=O 587495551 RTXADTHPYJNNDQ-WGDIFIGCSA-N 471.619 4.931 0 1 JJAF CN1CCN(c2cccc(Br)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587540876 RLXGWKABBLRWNC-WIOPSUGQSA-N 495.373 4.609 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1 587829286 BPUSMSYKLDVAEU-HJHHKFSJSA-N 484.321 4.746 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1OC[C@@H]2c1ccc(O)cc1 587835552 PMKRLXOXTOKZDC-FYGPSGDNSA-N 470.338 4.953 0 1 JJAF COC(=O)c1coc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)c1 962679768 SOHGNGSFSNYFFJ-JOCHJYFZSA-N 489.446 4.890 0 1 JJAF CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700107 PRPADZXSGXVRSE-RCZVLFRGSA-N 469.434 4.842 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1ccnc(OC)c1 962990702 SQEJBHXXBNKXQP-MHZLTWQESA-N 494.975 4.682 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]21CC2(CCCCC2)Oc2cc(OCC(=O)O)ccc21 963268929 BGOMRQHRMODBBL-RUZDIDTESA-N 457.954 4.687 0 1 JJAF CN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1 1772593837 LCWWUCCTIIPCGX-UHFFFAOYSA-N 466.460 4.575 0 1 JJAF Cc1c(Cl)c(=O)oc2cc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)ccc12 1772601538 ZBVSYQIELBIGLQ-UHFFFAOYSA-N 491.813 4.714 0 1 JJAF C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 1857608791 JIPIHCUZVBBERR-UHFFFAOYSA-N 462.912 4.783 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(C(F)(F)F)c2)oc1Cl 1857609486 WFDOLBPLEFJDIN-XJKSGUPXSA-N 487.309 4.881 0 1 JJAF NS(=O)(=O)c1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1Oc1cccc(Cl)c1 1857612950 AOFSIBUGPXBXNM-UHFFFAOYSA-N 484.883 4.980 0 1 JJAF CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@@H](C)C2 2356477524 YWWMZTMLSGNGCL-AYSMAOOMSA-N 484.545 4.841 0 1 JJAF Oc1ccc(C=C(c2cc(O)cc(O)c2)[C@@H](c2cc(O)cc(O)c2)[C@H](O)c2ccc(O)cc2)cc1 2356526676 GCORPFHXPBERCR-VSGBNLITSA-N 472.493 4.978 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@]4(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@H]4[C@@H]3C(=O)C[C@H]2C1 2356854602 RQOCCMCXCOZBHF-ZYYABIERSA-N 490.637 4.799 0 1 JJAF Cc1cccc(COC[C@@H](Cc2ccccc2)N2CCN(C(=O)c3cccc(C)c3)CCC2=O)c1 8680193 MVMGCJVTLQOWLI-MUUNZHRXSA-N 470.613 4.806 0 3 JJAF CCc1nc2c(OCCOc3ccc(F)cc3)cccn2c1N(C=O)Cc1ccc(OC)cc1 61904202 SGUIKZIYGVGMML-UHFFFAOYSA-N 463.509 4.665 0 3 JJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 1850905 QZSFSYGREKEVBP-BJKOFHAPSA-N 470.481 4.620 0 1 JJAF CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1 13472370 RPCXHHPLDXSEJF-UHFFFAOYSA-N 450.890 4.832 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](c2cccc(C)c2)C(C(=O)O)C(=O)O)cc1 13756152 FFOUJFOTOKUYGV-QHCPKHFHSA-N 471.557 4.885 0 1 JJAF O=C(CCc1ccccc1)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 28345399 OXYNBUUUJHYSBF-AWVRMFGXSA-N 474.626 4.730 0 1 JJAF CCOc1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 29129361 XSVAPUHZYSLGKD-GFCCVEGCSA-N 472.866 4.933 0 1 JJAF CCCC(=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(=O)C[C@@]21C 36371007 FBRAWBYQGRLCEK-DPZXCMPBSA-N 478.988 4.701 0 1 JJAF COc1ccc([C@@H]2/C=C/CN(C(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 36388572 VVTUGUICVMNVBU-JNMYPXEXSA-N 458.533 4.925 0 1 JJAF CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21 38142856 UWMHIBFKRCWQTO-UHFFFAOYSA-N 495.627 4.997 0 1 JJAF CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1 38389772 XLZSBGWFJTXBDS-UHFFFAOYSA-N 452.312 4.626 0 1 JJAF COc1cccc(C2=NCc3nnc([C@H](CN(C)C)c4ccccc4)n3-c3ccc(Cl)cc32)c1 40639626 UYQLOBWLZJZBNP-HSZRJFAPSA-N 471.992 4.974 0 1 JJAF Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(F)c(Cl)cc1Cl 40860429 ZXRBOKALTHDPFG-UHFFFAOYSA-N 464.712 4.628 0 1 JJAF O=C(NC(=S)Nc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl 71282475 ZXWYKDWIZYGARB-UHFFFAOYSA-N 464.934 4.588 0 1 JJAF CCN(CC)CCNc1ccc2c3c(n(CCN(CC)CC)cc13)-c1ccccc1S2(=O)=O 71341675 QJLOSXLEUNEDRC-UHFFFAOYSA-N 468.667 4.550 0 1 JJAF COc1ccc(-c2ccc(OC[C@@H]3C[C@@H](/C(O)=N/S(=O)(=O)c4ccccc4C)O[C@H]3C)cc2)nc1 78937850 BGXAOTTWXYPIQN-WXVUKLJWSA-N 496.585 4.583 0 1 JJAF in-vitro NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccccc3)cc2)cc1 84729846 PDMXFXOCKAPJBW-UHFFFAOYSA-N 458.465 4.841 0 1 JJAF Cc1cnc(Nc2c(Cl)cccc2Cl)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 89469362 UEMCHLZBUKBGGQ-HXUWFJFHSA-N 482.371 4.871 0 1 JJAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]23C[C@@H]1OC3=O)C(C)(C)[C@@H](O)C[C@H]5O 96927823 ZWRBERULJGGFII-GLZMZGKRSA-N 486.693 4.626 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1)CC2 144766659 IQSLDJMJZMGPHQ-FYYLOGMGSA-N 459.517 4.817 0 1 JJAF Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12 253677914 OBGUJXXWTOXRQV-WGSAOQKQSA-N 475.618 4.562 0 1 JJAF C/C(=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)[C@H](C)C(C)C 255281971 XWBSJQAHXPZQLU-AMGHBFEGSA-N 462.715 4.937 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)c1C 586946962 GOVQEYCAJWLJGS-UHFFFAOYSA-N 457.353 4.805 0 1 JJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587051572 DTCIQPPTCSLDCD-QGZVFWFLSA-N 477.373 4.619 0 1 JJAF CCOC(=O)CNc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 587226700 FHGSOYXTFMQHSD-UHFFFAOYSA-N 453.134 4.730 0 1 JJAF C[C@@]1(c2ccc(NC(=O)CCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340512 VZXVTKAYHWABJE-AHWVRZQESA-N 463.461 4.609 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(F)c1I 587572580 WDRBANOASSCGQX-OXJNMPFZSA-N 462.214 4.839 0 1 JJAF CCc1nc2ccccc2n1CC(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587666517 CFJWHBUHQWPBHC-UHFFFAOYSA-N 495.583 4.868 0 1 JJAF Cc1cccc2nc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(Br)n12 587683958 PYECUULVNLGVFW-ABKXIKBNSA-N 453.153 4.930 0 1 JJAF CCN(C(C)=O)c1cccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587742650 SUVIDPHNFJFPBX-ALPIQHHFSA-N 474.418 4.814 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](COC(=O)c2ccc(N)cc2)(c2ccccc2)N1 587746323 MMALFNIGCKSDOS-OWJWWREXSA-N 469.354 4.805 0 1 JJAF CC(C)NC(=O)Cn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587760644 ZNVAMWLWOLDJAB-PSLXWICFSA-N 458.375 4.691 0 1 JJAF COc1cc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1 963150752 SFUTXOAPVVGWON-DZGCQCFKSA-N 476.448 4.645 0 1 JJAF COCOc1cccc([C@]2(c3cccnc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963175093 GTFLVLPKTCKSCW-WMZHIEFXSA-N 492.881 4.627 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(O)cc2Br)N1 963186629 ULZAMUKFCGUFQY-CABCVRRESA-N 450.638 4.515 0 1 JJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1OC 963238276 ZXQQHPCLUXGEKR-HAWMADMCSA-N 454.517 4.825 0 1 JJAF CCOC(=O)CCCC[C@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963521018 AJQUGFFRPCJPIN-NEKDWFFYSA-N 461.558 4.820 0 1 JJAF Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(OCCC4CC4)cc3)(C(F)(F)F)C2)cc1 1772586946 UUPDAYOBAHCXJB-DEOSSOPVSA-N 483.494 4.576 0 1 JJAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(Sc4ccc(Cl)cc4)CC3)c(F)cc2c1=O 1772592834 VBOHCQZJMKNCSW-UHFFFAOYSA-N 473.957 4.656 0 1 JJAF CN1C[C@H](C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)CC1=O 1772603188 FAQLSFGVTOXUAP-YFPIXMDGSA-N 452.514 4.942 0 1 JJAF C=CC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)CC1 1772614691 HZMZQDASGBQWAM-UHFFFAOYSA-N 456.468 4.965 0 1 JJAF Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCO[C@H]1c1ccccc1)n2CCN1CCOCC1 1772634987 HMMXTPNGIWNLQA-KCWPFWIISA-N 472.589 4.886 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F 1857545642 ZKBINYGXHLBBGG-UHFFFAOYSA-N 484.981 4.693 0 1 JJAF Cc1cc([C@@H]2CS(=O)(=O)Oc3c2c(C)nn3-c2cccc(Cl)c2)ccc1Br 1857546558 PNBBOZZMXZYZQJ-INIZCTEOSA-N 467.772 4.759 0 1 JJAF CC(C)(C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 1857595214 PPIORLJTCBVHHY-UHFFFAOYSA-N 465.946 4.820 0 1 JJAF CC(C)(C)[C@H]1CC[C@H](C(=O)NC[C@@H](Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)CC1 1857762463 GVIRLSFIPFVKML-YPAWHYETSA-N 468.604 4.956 0 1 JJAF O=C(NCCc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21 12478658 ACQXZECTJJPWLS-VIZSFHNOSA-N 457.401 4.893 0 3 JJAF O=C(NCc1ccccc1Br)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790653 RDVSKLIHRMZTAT-CTNGQTDRSA-N 489.410 4.539 0 1 JJAF CN1Cc2ccccc2[C@@H](c2ccc(F)cc2F)N=C1CCc1ccc(NS(C)(=O)=O)cc1 3805434 DZEIWSBKZLSWGF-VWLOTQADSA-N 469.557 4.902 0 1 JJAF C[C@H]1C[C@@H](C)CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C1 4048699 NXUMTQPCQABVDL-HDICACEKSA-N 498.027 4.703 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4053949 KUCSBGIEFYHSJR-UPVQGACJSA-N 495.373 4.875 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)c1 4080426 JOFBLRJODYIISC-GMAHTHKFSA-N 470.978 4.869 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151875 DQVGEUDTZIPWGE-GFNGZDJJSA-N 471.601 4.910 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCCC1 4152236 OMCAIOYVRVTINI-LADGPHEKSA-N 473.976 4.572 0 1 JJAF C=C1[C@H]([C@]2(C)CCC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 13359441 QDXFMTXPTVLUPN-DNBQKSCASA-N 470.562 4.562 0 1 JJAF biogenic COc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O 13817677 GMXFUNCMCRRVSE-IBGZPJMESA-N 487.339 4.680 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]21C 15157177 RVWQZLJUVIFAOY-CAKOPULTSA-N 460.611 4.741 0 1 JJAF O=S(=O)(Nc1nc2c(I)cccc2o1)c1cc(Cl)ccc1Cl 28572150 TZVWKKHXEXMLRL-UHFFFAOYSA-N 469.087 4.540 0 1 JJAF O=S(=O)(c1c(-c2ncc(-c3ccccc3)[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1 29039020 VHRRAFUAHWJGOP-UHFFFAOYSA-N 471.380 4.772 0 1 JJAF CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC[C@H]1CC(=O)O 29055328 GDGULCNTKQOZMO-AWEZNQCLSA-N 477.941 4.811 0 1 JJAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)O 40423753 CCBYUTHOHYHCOS-JOCHJYFZSA-N 478.459 4.986 0 1 JJAF O=C(Nc1cc(O)c2cc(S(=O)(=O)O)ccc2c1)Nc1nc2ccc(OC(F)(F)F)cc2s1 40567384 NEXJBPBOUINUNJ-UHFFFAOYSA-N 499.448 4.944 0 1 JJAF CC1(NC(=O)c2cn(-c3cccc(-c4ccc([C@@H]5C[C@H]5C(=O)O)cc4)c3)c3ncccc3c2=O)CC1 72109949 HVYYDLJKIQKWSE-XZOQPEGZSA-N 479.536 4.523 0 1 JJAF O=C(c1c(Oc2cc(F)ccc2Cl)n(-c2ccccc2)c2cccnc12)N1CCNCC1 72183535 NYWCANYSFKVUNN-UHFFFAOYSA-N 450.901 4.656 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3ccco3)n2)cc1OC 82141903 IZECDOCKZDELJJ-NQIIRXRSSA-N 478.593 4.741 0 1 JJAF NC(=O)[C@H]1CCCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccccc3F)n2)C1 82175728 VFADCIFHAXROFB-KRWDZBQOSA-N 459.550 4.775 0 1 JJAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccccc1 82206031 PJSKLGMINWRWMZ-RTBURBONSA-N 485.371 4.527 0 1 JJAF O=c1cc(-n2cc(COc3ccc(C(F)(F)F)cc3)nn2)c2cc(Br)ccc2o1 103271628 DBMPRIBDQZGFLB-UHFFFAOYSA-N 466.213 4.734 0 1 JJAF Cn1nc(C(C)(C)C)c(C#N)c1-c1nc2cc(-c3ccccc3C(F)(F)F)nc(OCCO)c2[nH]1 145576068 WRYPCUSZGDEXEZ-UHFFFAOYSA-N 484.482 4.584 0 1 JJAF Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)NC1CC1 147711080 GQOMPDSXGQNZPL-UHFFFAOYSA-N 482.510 4.991 0 1 JJAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1Cl 169315399 IHTDRAFPVZMGCQ-CDHQVMDDSA-N 476.964 4.542 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CNC(C)C)c3)cc2)c(CC(C)C)nn1C 199940143 YTDRAOCSUIGLLJ-UHFFFAOYSA-N 454.640 4.893 0 1 JJAF COc1cccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@H]2CCc3ccccc32)c1 261112827 IHIKZZHKYNNQTE-SVBPBHIXSA-N 486.612 4.658 0 1 JJAF O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1 299823382 DOBZFSQNBHNUFD-WGSAOQKQSA-N 481.622 4.754 0 1 JJAF COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(SC)cc3)nn2)CC1 299831159 IXQUACGJMOXDCP-UHFFFAOYSA-N 451.640 4.533 0 1 JJAF O=C(c1oc2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2CC[C@H](O)CC2)C(=O)C1 299845870 JOPAWUHPJVWLGL-SHTZXODSSA-N 484.902 4.570 0 1 JJAF C=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4ccc(OC)c(OC)c4)sc3n2)c1 473127344 BJDKBAIGGISABA-UHFFFAOYSA-N 485.363 4.989 0 1 JJAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccc(C)cc2)S3)cc(OC)c1OC 473172838 ZAZAFXNISMZZAM-NFBKMPQASA-N 492.557 4.514 0 1 JJAF Cc1cc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C 586944300 RGQUOWHXGXCQBV-NRFANRHFSA-N 479.650 4.548 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)nc2c1 587200739 MQJIVUBJSLBRDP-UHFFFAOYSA-N 473.327 4.629 0 1 JJAF O=C(NC1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCc1ccccc1 587579531 OQHMZBFJQOZSHR-OZGZLMSGSA-N 459.498 4.962 0 1 JJAF O=C(O)CCC(=O)CC[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613704 PTKLXEHOZIXXCW-QPPBQGQZSA-N 452.484 4.525 0 1 JJAF COC(=O)C[C@]1(c2ccccc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587677878 MJAKZJKKGCPDAK-JEOXALJRSA-N 471.164 4.692 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)N1 587776262 WCORBBJZCZLDGX-MNEFBYGVSA-N 473.386 4.996 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1 587834102 PZLJKSPVRWVNFI-HJHHKFSJSA-N 484.321 4.746 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(c5ccc(C)c(OC)c5)CC4)[nH]c3c2)cc1 587928026 WDCYLZWDVOKPBL-UHFFFAOYSA-N 463.559 4.769 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3cc(Cl)ccc3Cl)([C@@H]3CCOC3)N12 962671029 RQOWPDKQYUMGIO-LJXNEXSDSA-N 471.384 4.920 0 1 JJAF C[C@H]1C[C@@H](C)CN(CCOc2ccccc2[C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)C1 962692459 FDGWHONWQGBZNT-CYLLCJIISA-N 494.529 4.890 0 1 JJAF Cn1cnc2cccc([C@H]3c4[nH]c5ccccc5c4C[C@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963029241 UJOJSTYDLGTHBD-RDGATRHJSA-N 484.943 4.949 0 1 JJAF COc1ccc(Cn2ccc3c2-c2nc(OC)c(S(=O)(=O)c4ccccc4)cc2CCC3)cc1 1772575789 YSALXZFFRLVSBE-UHFFFAOYSA-N 474.582 4.937 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21 1857551481 AOHIJBRGGKXQOP-BPXKWBHBSA-N 478.844 4.788 0 1 JJAF O=C1c2cc(-c3ccnc(Nc4nccs4)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1 1857572141 YEUXUEUKNZVRTA-FQEVSTJZSA-N 463.950 4.687 0 1 JJAF COc1ccc2c(CN3CCC4(CC3)OCCCO4)cn(CCCOc3ccc(F)cc3)c2c1 1857631024 MZLSBXWCAZROEM-UHFFFAOYSA-N 468.569 4.987 0 1 JJAF COc1cc2c(cc1OC)[C@H](COc1cccnc1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 1911585339 DMEFCURIJFTNGM-NRFANRHFSA-N 472.463 4.936 0 1 JJAF CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C)cc3c(c2O)[C@H](C)CC[C@@H]3[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O 2356426931 KPEDAIBRQPLURR-AIFREMAISA-N 490.637 4.841 0 1 JJAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356562782 DDDUJNASCQCTDS-DOZLEHJQSA-N 463.574 4.763 0 1 JJAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 776810 NQKSYVNNXHRRGK-GGAORHGYSA-N 469.626 4.660 0 1 JJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791047 XDWHWWHIBOSQPX-SFTDATJTSA-N 494.510 4.675 0 1 JJAF C/C(=C\c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)Cn1oc(=O)[nH]c1=O 836136 JTRNAMLFQVOYJP-GXDHUFHOSA-N 487.434 4.794 0 1 JJAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccc(F)cc2)cc1OC 2724465 OQFYWXNCKOYZHQ-RUZDIDTESA-N 468.912 4.609 0 1 JJAF CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 13761890 LRZIIDDMLMCOJY-LUVSFPRASA-N 453.364 4.697 0 1 JJAF CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 14827093 JZZJEBOMWXWTEY-KVZYTMNXSA-N 490.508 4.845 0 1 JJAF endogenous,in-man CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 14976014 DFLMNRNLACOXKM-RUZDIDTESA-N 462.638 4.521 0 1 JJAF O=C1C[C@H](c2nnn[nH]2)Oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 29462264 IAGCJPRHIHQXHK-AREMUKBSSA-N 479.496 4.612 0 1 JJAF CCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2 45339539 DGXCXBCDMHHCCB-ZKKGZRQESA-N 484.596 4.562 0 1 JJAF S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccccc1I 49112585 AQCYYAZSOFCFLZ-UHFFFAOYSA-N 477.312 4.724 0 1 JJAF COc1cc([C@@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)ccc1O 53297659 NEVWBIADLUYBSR-DEOSSOPVSA-N 472.526 4.719 0 1 JJAF CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CCC)CC2)c2ncccc2c1 59026554 QTQRWXSELPXXAV-UHFFFAOYSA-N 461.672 4.530 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)c(Cl)c2)C1=O 66112544 FAJQXZDDJBXFSQ-DENIHFKCSA-N 456.373 4.958 0 1 JJAF Cc1ccc(C(=O)N(C)C)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O 72109886 KOCGXDXBMZBMRZ-UHFFFAOYSA-N 491.332 4.776 0 1 JJAF CC[C@@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143968 GXTAQBOOJYIEEV-MRXNPFEDSA-N 456.587 4.785 0 1 JJAF CC(C)CCNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H]1CCCC[C@H]1N2 82205899 OQNJEKLQRYJZMQ-QZTJIDSGSA-N 451.398 4.732 0 1 JJAF COc1ccc(-n2c(S)nnc2-c2csc(NC(=S)Nc3ccccc3)n2)c(OC)c1 96282325 VAYZCKOXESGWHX-UHFFFAOYSA-N 470.605 4.506 0 1 JJAF COc1ccc(-c2cc(C(=O)N[C@@H](C(=O)NCCCCCCO)C(C)C)c3ccccc3n2)cc1C 96913757 ZEMMPIRDHPNZKL-HHHXNRCGSA-N 491.632 4.642 0 1 JJAF COc1cc2c(cc1C)NC(=O)/C2=C/c1cccc(/C=C2/C(=O)Nc3cc(C)c(OC)cc32)n1 100082485 SWWREZYOJVPORL-CLVAPQHMSA-N 453.498 4.701 0 1 JJAF CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1 101533781 XORMUKFAWRJGAY-HBMCJLEFSA-N 490.739 4.530 0 1 JJAF O=C(Cc1ccc2nc(-c3ccccc3)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1 101652807 YYPYZVJQCHYCQK-MYGLTJDJSA-N 480.536 4.636 0 1 JJAF Cc1ccc(-c2ccc(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)cc2)cc1CN(C)C 140262939 FYNYUDZLWFNZDV-UHFFFAOYSA-N 454.640 4.765 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)c1)CC2 143962398 RBAHKFDFEXTCAY-JTHBVZDNSA-N 477.507 4.956 0 1 JJAF COc1cc2nc(N3CCCCC3)nc(N[C@H]3CCCN(Cc4ccccc4)C3)c2cc1OC 149563095 OTUPPSYFLGZFSB-NRFANRHFSA-N 461.610 4.714 0 1 JJAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cc(Br)ccc1Cl 167949885 ZOZKMGXSSKBCNR-UHFFFAOYSA-N 472.770 4.908 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCCO 169694996 DVRFHVSHZQINEG-GOTSBHOMSA-N 477.582 4.675 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@H](Oc5ccccc5Cl)C4)cc23)ccn1 200805114 CGGNSIJMNFBQJQ-IBGZPJMESA-N 461.953 4.775 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 253917868 OYLCCQPMKOSHSI-DHNUMODWSA-N 454.592 4.587 0 1 JJAF COc1cccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@H]2CCc3ccccc32)c1 261112823 IHIKZZHKYNNQTE-RRPNLBNLSA-N 486.612 4.658 0 1 JJAF COc1ccc2c(c1)N[C@@]1(CCCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2 299828910 SKOODDVGXMMZRD-HHHXNRCGSA-N 460.578 4.508 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cncc(OC)c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587054037 BOHFPWQGQVLKDT-GOSISDBHSA-N 459.333 4.838 0 1 JJAF CC(C)COc1cc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2cc1Br 587194648 WUYASVYHVGZLPE-HNNXBMFYSA-N 469.424 4.878 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341792 XTADQBCNOQYAIH-AJKZRAGCSA-N 453.510 4.904 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1c(-c3cc(OC)ccc3OC)nc3ncccn13)CC2=O 587488837 KMPKXNVKNHXPFN-JOCHJYFZSA-N 459.502 4.778 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCOCC2)c(Br)c1 587541066 SLXFGGWAFYUGLG-URXFXBBRSA-N 482.330 4.694 0 1 JJAF Cc1cc(C)cc(OCc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587564920 PPDSYPSAGBKMCK-UHFFFAOYSA-N 483.616 4.758 0 1 JJAF Cc1ccc([C@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587614634 TYEIMAJCCSSELH-DHLKQENFSA-N 466.511 4.833 0 1 JJAF Cc1ccn2c(Br)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)nc2c1 587678866 DJQQLORGGKYUHD-HWPZZCPQSA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(I)ccc2N)N1 587740510 XQKZXNWMANTCAL-VVVCHXIZSA-N 475.143 4.573 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCCC1 587768139 TTZPBMQXFAINAW-IZHWHUGBSA-N 491.401 4.612 0 1 JJAF CCC[C@H](CC1(c2nc3ccc(-n4cnnn4)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782300 RUQCXABJLXIDJQ-HXUWFJFHSA-N 458.566 4.900 0 1 JJAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793866 NVWSKHWOJNTSFR-QRQCRPRQSA-N 450.348 4.658 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccccc2OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587800037 DZEBPULOHQTSIA-QKFKETGDSA-N 478.358 4.553 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CC(=O)O)cc12 587832118 YUKJSBQPPVYDHE-CANCMXDXSA-N 480.333 4.586 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 587869159 CYZIWYQNKULBOY-UHFFFAOYSA-N 482.422 4.511 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nnc(Nc2cccc(OC)c2)s1 587872867 SAAJZKFEASJNIL-UHFFFAOYSA-N 485.566 5.124 0 1 JJAF COC1C[C@@H]2CC[C@H](C1)N2c1nc(O[C@H]2C[C@H]3C[C@H]2CN3)nc2scc(-c3ccccc3)c12 653679391 ZBUDYUVFCLCXHS-HRGSXGSOSA-N 462.619 4.634 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O 653848923 KJEMNEZGMVACKW-JOCHJYFZSA-N 468.395 4.514 0 1 JJAF Cc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962954461 JGPMQEZIBLHDCM-NTBGYMLVSA-N 463.908 4.660 0 1 JJAF Cc1ccc([C@@]2(COc3ccc(C=O)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C 962978566 RXAJKCJAEJXKEG-ATIYNZHBSA-N 485.914 4.969 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(O)cc2Br)N1 963171219 BQYPVRNYJNYPPT-SWLSCSKDSA-N 450.638 4.515 0 1 JJAF Cc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 1857567048 HLMSXUMNSGPAKD-UHFFFAOYSA-N 487.528 4.750 0 1 JJAF CCOC(=O)c1cc(OC)c2cccc(CN3CCCCC[C@@]3(C)C(=O)NCC(C)C)c2c1 1857594095 NGOHEDPELFWRIU-MHZLTWQESA-N 454.611 4.932 0 1 JJAF COc1cc2c(=NC3CCN(C(C)C)CC3)nc(C3CCCCC3)[nH]c2cc1CCCN(C)C 1857604160 KGUAKPWBXICIMX-UHFFFAOYSA-N 467.702 4.887 0 1 JJAF C[C@@H](Oc1ccc(-c2cn(C)cn2)cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)co1 1857756258 HCUCNAOCBKYIGI-CQSZACIVSA-N 467.323 4.911 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@@H]3COC(=O)C3)[C@]21C 2356582331 FKQNDSXQJUBFQW-WDCKXEJRSA-N 470.606 4.768 0 1 JJAF Cc1cc(O)c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)cc3O)c(C)c2O)c1 2356729298 VYBBSNNAJCXPRE-UHFFFAOYSA-N 466.486 4.798 0 1 JJAF NC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 606386 SUZSWSSXVHSRLT-ICSRJNTNSA-N 460.418 4.932 0 1 JJAF in-vivo CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCOc1ccccc1 4215332 XQALBQXFVOVUKI-BJKOFHAPSA-N 484.593 4.922 0 1 JJAF O=C(O)C[C@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 13558493 ZKISXIXLRWGPKA-SVBPBHIXSA-N 492.660 4.914 0 1 JJAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(Cl)cc4)CC(=O)N32)c1 15953701 ALPGGIVUOQAYLT-LEAFIULHSA-N 499.998 4.758 0 1 JJAF biogenic CCCCc1ccc(NC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 15954532 YFKUUJOQFNHDSP-CRYYWNKWSA-N 458.562 4.573 0 1 JJAF biogenic COc1ccccc1[C@H]1CN2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 15958838 HTHQYWWLJVVXKR-NFQMXDRXSA-N 482.496 4.914 0 1 JJAF biogenic COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)C)c(C(=O)C(N)=O)c12 27191875 BLKZRCSKXHYACS-UHFFFAOYSA-N 484.552 4.540 0 1 JJAF N=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1 28238844 SNUAYEFIXDPRIZ-UHFFFAOYSA-N 477.931 4.672 0 1 JJAF Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NC(c1ccccc1)c1ccccc1 40394996 KLEAMVCCOPHYFK-UHFFFAOYSA-N 453.564 4.674 0 1 JJAF in-vivo COc1ccc(-c2ccc(OC[C@@H]3C[C@H](/C(O)=N/S(=O)(=O)c4ccccc4C)O[C@H]3C)cc2)nc1 78937861 BGXAOTTWXYPIQN-VAXXYWNWSA-N 496.585 4.583 0 1 JJAF in-vitro COc1cccc(CNC(=O)[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(C)C)c1OC 82082019 YMHSXJSWCQZRPT-FQEVSTJZSA-N 488.009 4.552 0 1 JJAF C[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82083092 VHBNCUKUCBSOMX-HNNXBMFYSA-N 483.446 4.828 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95689650 LRUQUVHRPDASPT-CUVVAGTFSA-N 494.636 4.547 0 1 JJAF O=C(Nc1cccc(-c2cn3c(CN4CCCC4)csc3n2)c1)c1cnc2ccccc2n1 96921380 OQUKYXKFTUGIJY-UHFFFAOYSA-N 454.559 4.854 0 1 JJAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4cc(Cl)ccc4[C@H]3C2)CC1)c1ccccc1 100846106 SBWHRYGCOLHDTI-VCWUMBODSA-N 486.081 4.915 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccccc2Cl)cc1F 103212318 KNJMOPMKSCYQJH-FQEVSTJZSA-N 460.962 4.860 0 1 JJAF O=C1[C@H]2[C@@H](C(=O)N1c1ccc(OCc3ccccc3)cc1)[C@@H]1c3ccccc3[C@@H]2[C@H]2C=CC=CN21 103940678 UHZIXWSEHARNKF-FXGKLIOSSA-N 460.533 4.977 0 1 JJAF NC1=N[C@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc(C4=CCCOC4)cc32)c2nccn21 142188403 DQYWRLHJYCHMPT-MHZLTWQESA-N 483.478 4.601 0 1 JJAF CCOC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1)C(C)C 145477268 QEUDSQWAXAUQGX-IRLDBZIGSA-N 481.574 4.714 0 1 JJAF Cn1cc(-c2cc(C(=O)Nc3ncccn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146712400 BTBMURFSJHIIDB-UHFFFAOYSA-N 473.439 4.646 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCN4C(C)C)cc3)oc2c1 168905026 BHWCYYVRWYIONW-NQIIRXRSSA-N 460.578 4.997 0 1 JJAF COc1ccc(-n2nc(C(=O)Nc3ccccc3C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1 169312034 KHBLETSLJMJHBH-UHFFFAOYSA-N 474.517 4.529 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO 169684905 UNNNJTUYDIXYMX-ZEQKJWHPSA-N 456.604 4.859 0 1 JJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696130 UBMKPAGMXVDTPO-DNQXCXABSA-N 462.571 4.845 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)(C)C)CC4)c(C)cc2OCC3)n(C(C)C)n1 204428515 ROEMKOMVFBZVIY-HXUWFJFHSA-N 491.684 4.876 0 1 JJAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Br)c2)c(F)c1 218628741 GAGBWFMESUNEQQ-UHFFFAOYSA-N 478.387 4.976 0 1 JJAF Cc1cccc(C)c1N1C[C@@]2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)COC[C@@H]2C1=O 220648431 MNQRZQFIUTXYAG-DYESRHJHSA-N 486.412 4.959 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(OC)cc1 299883848 SBQAZDZXHAEKCD-PAUMSXLNSA-N 453.535 4.634 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 299887355 YSGPOXBCPNBCAV-QAVHMSTFSA-N 482.596 4.901 0 1 JJAF O=C(Cn1cnc(Cl)c1Cl)Nc1ccc(SC[C@H]2CCCN3CCCC[C@H]23)nc1 504058138 YBQFSYZDMHEKRG-GDBMZVCRSA-N 454.427 4.580 0 1 JJAF biogenic Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1 586941754 VYUQSSDASPPFHZ-HJWRWDBZSA-N 478.412 4.759 0 1 JJAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3ccnc(O)c3[nH]2)cc1 586960397 VHFHIYZTCILJRO-SFHVURJKSA-N 458.584 4.950 0 1 JJAF O=C(O)[C@H]1[C@@H](c2nc3cccc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012780 ZILCCELLWLSXGU-CYCZDISDSA-N 476.958 4.898 0 1 JJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cs1 587018796 AJHYHRUDHHGLRI-UHFFFAOYSA-N 472.324 4.715 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@@H]2CCCC[C@H]21 587027156 PUQLAOYHEMCUSN-ZCNNSNEGSA-N 488.617 4.759 0 1 JJAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343197 ALBWNJYGWMECPG-QFQXNSOFSA-N 461.445 4.536 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375421 SBHNTVNAAZIXMO-CJFMBICVSA-N 467.518 4.942 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c(N)c(C)cc(Br)c41)[C@@H](C2)C3=O 587416656 BWPRIGFKHUFDFO-LMKMVOKYSA-N 476.326 4.584 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(F)ccc3F)c(=O)c3ccccc23)cc1OCC 587672701 YBHPRXLTLQZXJK-UHFFFAOYSA-N 450.441 4.828 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587764497 QLCNORRGPBDWAO-BBATYDOGSA-N 461.335 4.740 0 1 JJAF COCOc1ccc([C@]2(c3ccccn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587770067 HWCLGDMGDHCLMH-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2Oc2ccc(S(N)(=O)=O)cc2)N1 587840868 NNHUUROLJVZXJF-DMZKTXOQSA-N 491.382 4.652 0 1 JJAF COc1cc(CCc2cc(Nc3ncnc4cc(C5CCN(C)CC5)ccc34)n[nH]2)cc(OC)c1 653847514 MHQMZFNNZJVUKF-UHFFFAOYSA-N 472.593 4.708 0 1 JJAF O=C(O)c1cccc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1Br 962643879 WWVXTBJNYYBBHS-NTKDMRAZSA-N 463.375 4.984 0 1 JJAF COc1cccc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1OCc1csc(C)n1 962728544 FJOHMHSUIBJXPX-AZUAARDMSA-N 462.493 4.774 0 1 JJAF COc1ccc(Cl)cc1[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962972526 JEWWLWLZLXCNLT-SJKOYZFVSA-N 456.194 4.685 0 1 JJAF CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1OCC 963147332 WVQJCEHXVUKSQU-HHHXNRCGSA-N 476.573 4.871 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(C1)CC1(C2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963178399 JUMIJEMVUGHRES-OZJRSANCSA-N 474.907 4.574 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](CCSc2ccccn2)(c2ccc(F)cc2)N1 963218063 BQVBVJRQCLBZFW-JYFHCDHNSA-N 459.546 4.794 0 1 JJAF COc1cccc(C2=NN(C(=O)c3ccc(C)nc3)[C@@H](c3cn(C)c4ccc(OC)cc34)C2)c1 1857775246 DNLHEFQPLJPSOF-AREMUKBSSA-N 454.530 4.890 0 1 JJAF CC(=O)O[C@H]1[C@@H]([C@H](C)C2=NC[C@@H](C)CC2)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356380986 XGOUEPHPVOIPFI-ILAPMUMDSA-N 471.682 4.946 0 1 JJAF C[C@]12CC[C@H]3O[C@@H](COc4ccccc4)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1cccs1 2356760464 LTIUUVXVMRZWHZ-SAYDXXBISA-N 499.673 4.768 0 1 JJAF COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C 36389407 XAFDOBXGZFTHRC-JYFHCDHNSA-N 492.616 4.954 0 3 JJAF Cn1cc(-c2cc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc3n2Cc2ccccc2)cn1 82079101 UGKADRDIPXXQLY-UHFFFAOYSA-N 457.559 4.632 0 3 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1 13528781 AAUDDAOSMFPXPC-UHFFFAOYSA-N 483.528 4.547 0 1 JJAF COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12 13553234 ZLQMLDGHTKCIRQ-AOMKIAJQSA-N 453.380 4.861 0 1 JJAF CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccco1 13780904 YHYMYRBRFGRZEN-QSEAXJEQSA-N 498.620 4.539 0 1 JJAF Cc1ccc(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1 13815842 PSFPUHKZCRACEN-UHFFFAOYSA-N 457.371 4.804 0 1 JJAF COc1ccc([C@H]2C[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3c3[nH]c4ccccc4c32)cc1 18177759 ALSNHYHZSIFBLT-TZBSWOFLSA-N 452.510 4.994 0 1 JJAF COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28090317 MNCTYOZUGJEKBK-UHFFFAOYSA-N 487.387 4.971 0 1 JJAF CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2Cl)C1=O 66111493 ZORNVYAPRFZAHP-REWPJTCUSA-N 456.373 4.960 0 1 JJAF CCCC[C@@H](CC)CNc1nc(NCCCN2CCCC2=O)nc2cc(OC)c(OC)cc12 82127724 RMHUJULVJYSQKE-GOSISDBHSA-N 457.619 4.700 0 1 JJAF COc1cc2nc(N3CCSCC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82128996 NDGACQCKMPJBQN-UHFFFAOYSA-N 464.513 4.831 0 1 JJAF CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)ccc1O 82164496 TZOXXMQEWVWVJQ-NZCIYTFRSA-N 483.561 4.730 0 1 JJAF CCCC(=O)N1CCC2(CC1)CN(Cc1ccccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868860 BOPVDENFXMCTMR-VWLOTQADSA-N 493.623 4.536 0 1 JJAF COc1cccc(-c2cccc(-c3nc(C(=O)O)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)c1 95872580 SQSYVIJPLUBFQG-IYLMVCPTSA-N 494.613 4.824 0 1 JJAF CCN1C(=O)[C@]2(C[C@@H](O)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929194 FMACDHGVZRFNDC-RCZVLFRGSA-N 482.458 4.817 0 1 JJAF COCc1c(-c2nc(-c3ccc(COCCCC(=O)O)cc3)no2)cnn1C1CCCCC1 114564464 RZFVBYDSTWFMIS-UHFFFAOYSA-N 454.527 4.633 0 1 JJAF Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O 140479092 QGQSUXJUUKXHMI-LADGPHEKSA-N 496.696 4.812 0 1 JJAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(OS(=O)(=O)c2ccc(C)cc2)c1O 141030630 IGHFUNKKIJQFNN-HJWRWDBZSA-N 486.542 4.673 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCCc1scnc1C)CC2 144196492 ARVVNDAOVSFXKG-UHFFFAOYSA-N 484.549 4.631 0 1 JJAF CC(C)CCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 147038331 JFZKGMUVUKSFES-KRWDZBQOSA-N 493.645 4.735 0 1 JJAF COC(=O)c1csc(-c2csc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)n2)n1 169326225 NOXYEKNMDXZTPP-RISCZKNCSA-N 455.602 4.823 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)[C@@H]2c2ccccc2OC)cc1 169694898 HYGMRXBNVZEGNS-KAYWLYCHSA-N 492.531 4.922 0 1 JJAF COc1cccc(F)c1CN1CCC[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)[C@H]1C 205025500 LQTMNJRMMZIZJK-KOSHJBKYSA-N 487.579 4.864 0 1 JJAF CC(C)(O)[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)C[C@@H](O)[C@@]23C[C@H]1OC3=O 257548480 TUGGKIJIUJBTCO-NZRXICFRSA-N 488.709 4.706 0 1 JJAF endogenous,in-man Cc1ccc(-c2cc(C(=O)N3CCN(c4ccncc4)CC3)nn2-c2ccc3ccccc3n2)cc1 299818759 AASBIWYJICZYSS-UHFFFAOYSA-N 474.568 4.753 0 1 JJAF O=C(CCSc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](Oc2cccc(Cl)c2)CC1 299847107 HNNOUHLGNDSYMQ-QAQDUYKDSA-N 457.983 4.977 0 1 JJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)s1 587013788 CFHIJMKVSFVSSQ-CQSZACIVSA-N 472.592 4.902 0 1 JJAF O=C(O)[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc2O1 587323881 NHWPSELKTZSDPS-IMSXRSKXSA-N 499.288 4.784 0 1 JJAF CC(C)(C)OC(=O)NC[C@@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331598 BCKRPAMSPDJPGY-NVQXNPDNSA-N 471.525 4.580 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1O 587538156 CMOPQGXSGCQKII-GCJKJVERSA-N 457.276 4.962 0 1 JJAF CN(C)/C=C/[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557455 RWAKPRALSVHWMF-DASSONFYSA-N 453.441 4.926 0 1 JJAF C[C@]1(c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582918 PFFHPOCQKZQDBM-AYDLBXOFSA-N 483.520 4.949 0 1 JJAF O=C(O)COc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587591314 CGPPPEVPUUWHMP-LBNVMWSVSA-N 468.461 4.761 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(Br)cc2)N1 587686140 ZQEZVONWZORYFK-JEOXALJRSA-N 471.164 4.993 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccc(Cl)cc2)(c2c[nH]c(C(N)=O)c2)N1 587692848 CAZGYSNJWIFTNT-VERVWZFWSA-N 476.777 4.689 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)OC=C2OCc2ccccc2F)N1 587731353 ZCOZAPAJEBLUCD-YTEVENLXSA-N 478.289 4.514 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CCOCC2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587749351 OIDJXLKVZISCIY-XDEPDNQISA-N 471.411 4.658 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 587860996 IQXYXDZYRSAYAE-ZWOKBUDYSA-N 483.421 4.622 0 1 JJAF CCOc1ncc(Nc2nc(OCCC3CCOCC3)nc3cc(OC)c(OC)cc23)cc1F 653870777 ZASSBHKJAIQHLQ-UHFFFAOYSA-N 472.517 4.519 0 1 JJAF CCOC(=O)c1ccccc1[C@@]1(c2ccc(CN3CCOCC3)cc2)NCCc2cc(C)c(F)cc21 962142037 DNIOPZKWWWHBLU-SSEXGKCCSA-N 488.603 4.581 0 1 JJAF C[C@H]1CCC(=O)C[C@]12c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962400755 GYTZYMFKPOCPLJ-FDEJZEDSSA-N 496.563 4.926 0 1 JJAF COc1ccc2c(c1OC)[C@H]([C@@H]1[C@@H](C)CN(C(=O)OC(C)(C)C)CC1(F)F)N(C)[C@@H](C)C2 962564506 HDCCBFWIIYDCHQ-HZVDNRATSA-N 454.558 4.760 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccccc2Br)c2ccsc2CCN1Cc1ccco1 962712965 OSESJOHEEOCALX-JOCHJYFZSA-N 474.376 4.803 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(N1)c1ccccc1-c1nnc(-c3ccccc3)cc12 962968632 CYLYTGIOFOITJT-QFQXNSOFSA-N 475.882 4.946 0 1 JJAF Brc1cccc([C@@]2(c3ccc(C4OCCO4)s3)NCCc3nc4ccccn4c32)c1 962982732 JTINDWXVWKFOFI-QHCPKHFHSA-N 482.403 4.641 0 1 JJAF Cc1c(O)ccc2c1[C@](c1cccc(C3OCCO3)c1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963487123 BSJYFQGBMOJISH-LVXARBLLSA-N 499.485 4.656 0 1 JJAF Cc1cc2c(cc1O)[C@@H](c1ccccc1OCc1cccc(C(F)(F)F)c1)N[C@H](C(=O)O)C2 963510456 QOZFFHCQSPHHKR-NZQKXSOJSA-N 457.448 4.987 0 1 JJAF COc1cc2ncnc([C@H](OC(=O)C3CC3)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC 1772573428 HVUVWXUHYFJHFG-RUZDIDTESA-N 476.529 4.882 0 1 JJAF COC(=O)c1ccccc1NC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2 1772585576 YHHARPVMLZUIBZ-VMODYCNZSA-N 451.563 4.735 0 1 JJAF C[C@@H](C(=O)NCC(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772597596 VLBASWQGQQSBGW-WRWLIDTKSA-N 499.480 4.555 0 1 JJAF Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N([C@@H](C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1 1857540955 AJGQYTFSOUXJGF-KGLIPLIRSA-N 488.441 4.852 0 1 JJAF COc1cc(N(CC(F)(F)F)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857547372 WXLRAEUAAAIUAP-KBPBESRZSA-N 462.346 4.713 0 1 JJAF O=C1[C@H](COCc2ccccc2)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1 1857584770 OCSZOZIYXZJENV-NDEPHWFRSA-N 470.613 4.713 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl 1857619467 LSGZKTOWUVXKBP-UHFFFAOYSA-N 487.988 4.560 0 1 JJAF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC=C2CC4=CC[C@H](O)C(C)(C)[C@@H]4CC=C2[C@]1(C)[C@H]3O 2356731942 NCIXQRWCRJCZCC-WGGSUWPISA-N 484.677 4.664 0 1 JJAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@H]3C(C)(C)CCC[C@]32C)c2c(c1C(=O)O)C(=O)OC2 2356864781 VZJCTOKVNRVWQZ-ZRJNXXGPSA-N 460.567 4.745 0 1 JJAF CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 61904046 BVPSMMMTTVADTG-UHFFFAOYSA-N 493.970 4.711 0 3 JJAF Cc1ccccc1CN1CCN2C=C(C(=O)Nc3ccc(Oc4ccccc4)cc3)OC2=NC1=O 205224729 IBWYSBUTBTZGMM-UHFFFAOYSA-N 468.513 4.891 0 3 JJAF COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1 13450163 FLYFDHXKIIGVLZ-UHFFFAOYSA-N 458.539 4.883 0 1 JJAF C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@@H](O)c1ccc(Cl)c(Cl)c1 13520445 MDNYRQJCZQDXBV-ZYNUUPFYSA-N 496.394 4.619 0 1 JJAF COc1cc([C@@H]2COc3c(CC=C(C)C)c4c(c(O)c3C2=O)C=CC(C)(C)O4)c(O)cc1O 15203527 HOSXKMFHZJEWMA-KRWDZBQOSA-N 452.503 4.864 0 1 JJAF biogenic COc1ccc(CNc2nc(N(CCN(C)C)Cc3ccccc3)nc3c2ncn3C(C)C)cc1 26399942 CCLAIYQUIJJUGC-UHFFFAOYSA-N 473.625 4.596 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCC)O1 27552901 UPGFSDYCNLVAHR-REDRXYBNSA-N 450.616 4.958 0 1 JJAF COc1cc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc(OC)c1OC 40899878 NKOCLDBNQOJITE-UHFFFAOYSA-N 459.506 4.802 0 1 JJAF Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2cccnc2)n1C 58541346 IFDGOHXTIYJDMW-UHFFFAOYSA-N 486.447 4.644 0 1 JJAF COc1cccc(CCNc2nc(N(C)Cc3ccccc3)nc3cc(OC)c(OC)cc23)c1 82128366 BRJLFAFYJJBSCF-UHFFFAOYSA-N 458.562 4.947 0 1 JJAF CC[C@@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(F)cc1 82140917 PWBHPTOVZOHFGC-QGZVFWFLSA-N 466.557 4.507 0 1 JJAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675639 VHAZZXZDVYBBQV-QQKQFIJSSA-N 495.526 4.691 0 1 JJAF CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 96095301 CMZSMYLJISCEDU-PRXMHVEZSA-N 473.522 4.813 0 1 JJAF in-vitro O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccncc2)cc1 100108623 LZMLMHFITGJYFS-KUMHGWDASA-N 467.594 4.544 0 1 JJAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(=O)[C@H]3CC[C@@H](COc4ccccc4)CC3)c(F)c21 103030895 GUZOOGUKERROMJ-WKILWMFISA-N 484.499 4.822 0 1 JJAF CC1(C)c2[nH]nc(Nc3cc(Cl)nc(Cl)n3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 115991704 CXTHODJHGHVHGD-OCCSQVGLSA-N 458.353 4.567 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C 138490608 BYFBIHGWAJPFIB-VFNWGFHPSA-N 481.519 4.692 0 1 JJAF Cc1c(Br)c(=O)n(C2CCCC2)c2nc(N[C@H]3CCCCN3c3cccnc3)ncc12 140101117 DQSONUYTLIBYOC-LJQANCHMSA-N 483.414 4.801 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2Cc1ccccc1C 169715242 OZEKSHNBMDIPKA-LRSLUSHPSA-N 475.370 4.909 0 1 JJAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(Br)cc2)cc1 169723674 VPTBWCCSBQRUTD-SFTDATJTSA-N 464.315 4.619 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CCCCC3)no2)cc1C#N 198830301 RYRNEHIITCNTGA-XMMPIXPASA-N 485.588 4.652 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc([C@@H](C)O)cn12 206119822 UYLMYXBJJAZNJX-CYBMUJFWSA-N 453.449 4.511 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccc5ccccc5c4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254094776 ZSXCQUHBSATCCZ-XTZMYZQDSA-N 483.608 4.695 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C[C@H]2CCCC[C@H]21 586958589 HHCRSGNMZNFBEM-WQVCFCJDSA-N 479.375 4.554 0 1 JJAF COc1ccc(C(=O)Cc2c(CCC(=O)O)nc3ccc(O)c4c3c2-c2ccccc2C4=O)cc1 586990172 AOYHOTWXMGPISV-UHFFFAOYSA-N 467.477 4.603 0 1 JJAF CC(C)CCOc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1Br 587129426 YXGMQDCUBOYUPJ-UHFFFAOYSA-N 451.275 4.793 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1cc(Br)ccc1OC)CC2=O 587456994 DEUKCEQLYMWYSD-JOCHJYFZSA-N 463.324 4.841 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)c(O)nc2/C=C/N(C)C)N1 587679371 NAOLQBGOSRJWEU-SVKRPMPJSA-N 499.222 4.781 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N1 587756161 QEOBAHJCVNGAPF-FNXXIHLHSA-N 478.406 4.942 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)N1 587772783 WQGCRYOJUSSRDI-UTAGQHFDSA-N 499.421 4.669 0 1 JJAF COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCCC(=O)O 587792439 LERUEZPEQBRFMY-MCMMXHMISA-N 466.347 4.638 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cc1 587841944 SOKUXYRSTGGHIJ-SPLOXXLWSA-N 463.372 4.559 0 1 JJAF CSc1ccc([C@]2(c3[nH]c(O)nc3C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587848808 YCESKNGCLAPCCK-FIKIJFGZSA-N 462.388 4.873 0 1 JJAF COc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)cc1 653673717 SRWDTYBRUURXRH-UHFFFAOYSA-N 482.536 4.883 0 1 JJAF CC[C@H](C)c1ccc(NC(=O)C[C@@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962642728 RBEHDOXCWQCTNJ-IUZBSBKLSA-N 464.484 4.942 0 1 JJAF Cc1ccc([C@]2(c3ccc(Br)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1F 963550191 KJDUHGPGZBJXQA-RDPSFJRHSA-N 470.338 4.801 0 1 JJAF CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1 1772636890 ITKFBZZMEVDKEN-UHFFFAOYSA-N 471.686 4.931 0 1 JJAF CC[C@H](c1ccc2c(c1)CCO2)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)CC(C)C 1772637541 FUGUQZLDGGXDGB-XMMPIXPASA-N 494.632 4.767 0 1 JJAF Cc1c(CN2CCC(C(=O)NC(C)(C)C)CC2)cccc1NC(=O)c1cccc(C(F)(F)F)n1 1772638834 YHKBQIVULROTGL-UHFFFAOYSA-N 476.543 4.788 0 1 JJAF Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3ccc(F)c(Cl)c3)nn2)c1 1857648757 JLBHDWZCNMGMPE-UHFFFAOYSA-N 461.884 4.646 0 1 JJAF CC1=C[C@H](CN2CCN(C)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 2356363652 LDBKWTWAZGTUCV-QQKQFIJSSA-N 461.654 4.786 0 1 JJAF COc1cc([C@H]2Oc3cc4c(cc3[C@@H]2COC(C)=O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 2356628583 YFZIPGJYFZJRBT-RBTNQOKQSA-N 492.524 4.670 0 1 JJAF CC=C[C@@H]1[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(O)[C@@H](OC)[C@@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O 2356746635 IPKLRUUQQXIZIE-DKVIWOOTSA-N 481.589 4.689 0 1 JJAF Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 8690976 QJRJALKHFAQFCC-QGZVFWFLSA-N 456.546 4.594 0 3 JJAF COc1ccc([C@H](C(=O)NCc2ccccc2)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1 95568587 NTYWMVDSRJQROF-MUUNZHRXSA-N 475.548 4.978 0 3 JJAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789617 OMDDQILQRDWNJX-CJFMBICVSA-N 467.629 4.864 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 4053612 XKZOIVGXXRNVGE-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4210050 JXSNVOIEHZQQNU-USZFVNFHSA-N 487.987 4.884 0 1 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4310307 NIOLTKGLFJFECB-ILBGXUMGSA-N 480.948 4.774 0 1 JJAF O=C1COc2ccc([C@@H](CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1 13488450 UNJYQCNNMVPFQL-JOCHJYFZSA-N 483.490 4.550 0 1 JJAF O=C(c1ccc(-c2ccncc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13493117 VIEGJXZYPZFMLT-AREMUKBSSA-N 477.476 4.657 0 1 JJAF Clc1nc(Cl)c2ncn(Cc3ccc(Cn4cnc5c(Cl)nc(Cl)nc54)cc3)c2n1 28708046 SQPVTVWGWVWPCK-UHFFFAOYSA-N 480.146 4.676 0 1 JJAF O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCC3)sc2c1 28967634 HEWUCUOUQISOGV-UHFFFAOYSA-N 458.587 4.708 0 1 JJAF Cc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)c(Cl)c1 34861012 VMTHQIXENBLXOF-UHFFFAOYSA-N 462.980 4.765 0 1 JJAF CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1ccc(Cl)cc1N2c1ccc(OC)cc1 40952695 LDAYYVVOGHCCSO-UHFFFAOYSA-N 464.952 4.785 0 1 JJAF COc1cc(C2=NO[C@@]3(CCCN([C@@H](C)c4ccc(F)cc4)C3=O)C2)ccc1-n1cnc(C)c1 43207681 YURKUJLYRADTIH-QYBDOPJKSA-N 462.525 4.575 0 1 JJAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@H](C)c4ccccc4)CC(=O)N32)c1 43741531 JVVCCBJXBOTVHX-UBHIOAQDSA-N 465.553 4.623 0 1 JJAF biogenic CSCC[C@H](NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)C(=O)O 49072205 MEABAGYJSNWZMI-NRFANRHFSA-N 461.587 4.758 0 1 JJAF COc1cc(N2CCN(C3CCN(c4cccc5cc(F)cnc45)CC3)CC2)c2ncccc2c1 49088477 SZQKRDXJVBFLPC-UHFFFAOYSA-N 471.580 4.722 0 1 JJAF CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@@H]1CCc2c(O)cccc2C1 64436341 SRCFLOVZPHBHHM-MUUNZHRXSA-N 470.661 4.846 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)co2)cc1 82069950 LRLYTTZYUDBFQO-QHCPKHFHSA-N 467.566 4.965 0 1 JJAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCC(O)CC4)nc3-c3ccco3)s2)c1 82165893 PAZLGZJEAMUILN-UHFFFAOYSA-N 464.547 4.505 0 1 JJAF Cc1cc(C)c2c(=O)n(CN(Cc3ccccc3)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1 96910903 RKVALZPPPGCAGX-UHFFFAOYSA-N 491.642 4.580 0 1 JJAF COc1cccc(C(=O)Oc2ccc(C[C@H]3COC[C@@H]3Cc3ccc(OC)c(OC)c3)cc2OC)c1 96922520 WKDDUPIYJOGQHE-GOTSBHOMSA-N 492.568 4.988 0 1 JJAF O=c1c2c(SCc3ccccc3)nn(-c3ccccc3)c2nc2n(-c3ccccc3)cnn12 103202329 NIEJEZYJXVPWIA-UHFFFAOYSA-N 450.527 4.511 0 1 JJAF Cc1nn(-c2ccc(F)cc2)c(O)c1[C@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O 110715515 PVDRTWQENMSXKL-RUZDIDTESA-N 488.494 4.838 0 1 JJAF Cc1c(S(=O)(=O)Nc2cccc(C(=O)O[C@H]3CCOC3)c2)sc2ccc(Cl)cc12 114593306 KJHBRFCVTJZLIN-INIZCTEOSA-N 451.953 4.610 0 1 JJAF CC#CCN1CCO[C@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114820743 OSKITHVLDNYNOG-KRWDZBQOSA-N 487.387 4.792 0 1 JJAF O=C1c2ccccc2[C@](O)(c2ccc3[nH]c(Nc4ncccn4)nc3c2)N1c1cccc(Cl)c1F 116257233 JJFATIJLGPOYEM-RUZDIDTESA-N 486.894 4.743 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(C(F)(F)F)c3)cc1[C@]21N=C(N)N(C)C1=O 146774153 LUZCNSRODOSPRS-PBSMCPNCSA-N 475.486 4.625 0 1 JJAF CC(C)(C)CCOc1cccc(-c2cc(NC(=O)[C@H]3CCC(=O)NC3)nn2-c2ccccc2)c1 169707266 VIJOZJWSMYSYGE-FQEVSTJZSA-N 460.578 4.819 0 1 JJAF CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@H](O)c1ccccc1 169717609 RSDVKJAQECKPEU-GNKBHMEESA-N 472.670 4.711 0 1 JJAF S=C1N=C2/C(=C/c3ccc(Br)cc3)CNC[C@@H]2[C@@H](c2ccc(Br)cc2)N1 169729955 LUIJCZNEVPXBMB-QWXUZBRKSA-N 491.252 4.885 0 1 JJAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2Cl)cs1 221664952 XOQPIDDDNUXVGQ-GLKRBJQHSA-N 480.377 4.786 0 1 JJAF O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(O)c(F)c2)nc1NC[C@@H]1CCCO1 299851709 IWVJLSONNCSKJF-ZDUSSCGKSA-N 475.883 4.701 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1nc(-c3cccc(F)c3)c(-c3ccccc3)cc1=O)C2 299854740 BEAZLKYMDUROHO-LJQANCHMSA-N 484.527 4.985 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(Cl)nccc5[nH]4)[nH]c23)cc1 586953998 XDPWECVOJBHYAE-UHFFFAOYSA-N 453.911 4.569 0 1 JJAF Brc1n[nH]c2ccc(-c3nc4c(Br)cnc(Br)c4[nH]3)cc12 587007137 MMEVISBULJCELT-UHFFFAOYSA-N 471.938 4.789 0 1 JJAF CS(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587019868 RCDVUROEBTXWEZ-UHFFFAOYSA-N 454.396 4.505 0 1 JJAF Cc1ccc2c3c(c4c(nc13)C[C@@H]4C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C)-c1ccccc1C2=O 587097121 LNXRMLPPPMHLRK-UTKZUKDTSA-N 497.595 4.862 0 1 JJAF Cc1cc(-c2nc3c(F)c(Br)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123300 CVOQUGNDKSNMRO-UHFFFAOYSA-N 452.227 4.701 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC3=C1[C@H](C1C(=O)CCCC1=O)c1ccccc1O3)O2 587406331 BLNJGFJVBNYVJM-RBJSKKJNSA-N 457.526 4.834 0 1 JJAF CCOC(=O)/C=C/c1cc([C@@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587432197 UYHDQILFTJDGCF-ZVSCFLICSA-N 457.526 4.610 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc(I)c1 587567215 CEGGPWJYTDXTMX-XLIONFOSSA-N 462.214 4.839 0 1 JJAF Cc1nc2cc(Nc3nc(NCCN)nc(Nc4ccc(F)cc4)n3)ccc2n1Cc1ccccc1 653796675 SYRNFZSLCUPQGN-UHFFFAOYSA-N 483.555 4.575 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(C(Br)=COc4cc(Cl)ccc43)N12 962634252 IAAWVFFSPHBHJB-PKTZIBPZSA-N 485.765 4.859 0 1 JJAF CSc1ccc([C@]2(CCCCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962702525 AOYBXFHQUDTGAN-KNQAVFIVSA-N 451.510 4.943 0 1 JJAF COc1ccc(Cl)cc1[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962972525 JEWWLWLZLXCNLT-SJCJKPOMSA-N 456.194 4.685 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc2c(n1)CCC2 963001551 YSVBZAUGAHAODQ-MUUNZHRXSA-N 490.987 4.988 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3[C@]3(C2=O)c2ccc(F)cc2C[C@@H]2CCCN23)c(OC)c1 963117021 YKYFIZFLUABZKH-OOXLZHEQSA-N 459.517 4.810 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(Br)cc2C)NCCc2c(C(=O)O)cccc21 963131846 OUBSCLVEQHSLRX-HSZRJFAPSA-N 460.368 4.578 0 1 JJAF COc1ccc(-n2ncc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963177167 IBIQAIZDTDFKKD-PXNSSMCTSA-N 465.859 4.550 0 1 JJAF C[C@]1(c2ccc(SCC(=O)O)cc2F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192664 PAMFRRISOJUYMA-QFBILLFUSA-N 477.863 4.537 0 1 JJAF COc1ccc(C2(OCCCn3cnc(CC(=O)O)c3)c3ccccc3-c3ccccc32)cc1 1772622116 MBYWTWATGDSTPZ-UHFFFAOYSA-N 454.526 4.898 0 1 JJAF O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccc(I)cc1 1857533763 YQQXEOVCJYOPOC-UHFFFAOYSA-N 492.320 4.922 0 1 JJAF CC=C(C(C)C)[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356619437 GQSRIBUSVVSLSQ-BRXTZHADSA-N 462.715 4.937 0 1 JJAF CC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC[C@H](O)C[C@H](O)[C@@H](CC(C)C)[C@H](O)c1cc(O)cc(O)c1 2356652034 MJNVZYOTLNCHGR-BCVQJFIOSA-N 466.659 4.963 0 1 JJAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356789478 DIYFUBPHASXDBC-JZTHAEQUSA-N 474.726 4.793 0 1 JJAF O=C1N[C@@H](Cc2ccccc2)c2nc3cc(F)c(F)cc3c(=O)n2-c2cc3ccccc3cc21 61921346 PNSHUJCTQNKVAH-QHCPKHFHSA-N 453.448 4.844 0 3 JJAF C[C@]1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61926719 HSIHVKKAZZCQDN-JOCHJYFZSA-N 475.854 4.852 0 3 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)cc1OC 776937 PZEMDOCQINOQNR-AUUYWEPGSA-N 458.942 4.816 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)Nc4ccc(C)cc4)cc2)C(=O)[C@@]31C 2112038 XDPCJIKWBRLUAS-GDLZYMKVSA-N 494.551 4.977 0 1 JJAF biogenic CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)ccc2c1O[C@H](C(=O)O)CC2 3791536 XVOIIUGMYVACGS-QHCPKHFHSA-N 456.535 4.736 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055142 PLGDNTDTBLRGCN-FPOVZHCZSA-N 452.357 4.682 0 1 JJAF CCCCN(CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1c[nH]c2ccccc12 9559736 ZKPQFONPCPFBKX-CLJLJLNGSA-N 460.622 4.707 0 1 JJAF CSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1 13760695 FTPBGRHDZDFMJC-UHFFFAOYSA-N 474.567 4.984 0 1 JJAF CCCCc1nn([C@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832699 VDBADUIMECELIQ-HXUWFJFHSA-N 479.588 4.892 0 1 JJAF COc1ccc(-c2nn(C)c3sc(C(=O)NCCc4ccc(Cl)cc4)cc23)cc1OC 20233719 RCPXCKVQKUUYHS-UHFFFAOYSA-N 455.967 4.945 0 1 JJAF Cc1nc2nc(N(Cc3ccccc3)C(=O)c3ccco3)nn2c(O)c1Cc1ccccc1Cl 21660261 RKPWYSMCUYXBJV-UHFFFAOYSA-N 473.920 4.823 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28132517 HEQVZMNUPDVZKV-RUZDIDTESA-N 481.637 4.558 0 1 JJAF Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(O)cc3)c1)CCC2 38480905 WKLHZIAKMGWJJS-UHFFFAOYSA-N 461.514 4.886 0 1 JJAF COc1ccc(NC(=O)NC2CCN(CCCOc3cc(C)nc4ccccc34)CC2)cc1OC 45191542 PRQISBRKBUOJGZ-UHFFFAOYSA-N 478.593 4.615 0 1 JJAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cccc(C(F)(F)F)c2[nH]1 45285166 NQABWEOIKUNDIT-OAQYLSRUSA-N 495.457 4.865 0 1 JJAF Cc1cccc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82145903 ITDGJVMZBJDKMI-RTBURBONSA-N 458.562 4.593 0 1 JJAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189576 XKOKLTYHDXBFJY-UHFFFAOYSA-N 488.375 4.815 0 1 JJAF O=C(NCc1ccncc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 98067398 BRQPUXDVOBPOFK-UHFFFAOYSA-N 487.003 4.907 0 1 JJAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 136450940 VIJCVYMDNFFBAQ-QVZDPOQSSA-N 450.704 4.771 0 1 JJAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)N3C[C@H]3C)c2)cc(-c2ccc3ncsc3c2)n1 141810610 ARFHQLKLKKOGCX-CNNOSDCOSA-N 459.575 4.844 0 1 JJAF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)s3)ccc2C1=O 145390195 DLIBAQPMPTWWIJ-UHFFFAOYSA-N 461.568 4.864 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(N[C@H](O)c4cc(C(F)(F)F)ccc4F)c3)ncnc12 166966484 PSYMLFSTUXAGFZ-HSZRJFAPSA-N 485.441 4.602 0 1 JJAF COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N([C@@H]1CCC(=O)N(C)C1)C2=O 169705520 OEJMHTJNVDZAGG-DVECYGJZSA-N 493.007 4.959 0 1 JJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CC(=O)O[C@H]3O)/C(=C/OS(=O)(=O)O)CC[C@H]21 238783910 XJAHYWMEEPSAKY-RKWJGZAQSA-N 482.639 4.930 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(OC)c5[nH]4)c3c2)cc1 586954069 UZWHGTQXKPSPBD-UHFFFAOYSA-N 490.541 4.692 0 1 JJAF COC(=O)c1cc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c(F)c1Nc1ccccc1 587194171 NOSMDGJDVUDVJS-QGZVFWFLSA-N 485.560 4.750 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc6cc(N)ccc6o5)[nH]c4c3)cc2)CC1 587252668 IEWYXRLGRUXCMY-UHFFFAOYSA-N 494.599 4.601 0 1 JJAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340899 IIXPXRWUVRSSQW-BDYUSTAISA-N 463.505 4.795 0 1 JJAF O=C(O)[C@@H](c1ccccc1)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344301 NDYNHZBEIIBVED-BJKOFHAPSA-N 461.489 4.551 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc1)[C@@H](C2)C3=O 587435487 HZNIACBSOATADZ-IADCTJSHSA-N 481.552 4.899 0 1 JJAF COP(=O)(C[C@@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)OC 587605343 CFABOJJQAFCSDZ-XUZZJYLKSA-N 470.414 4.658 0 1 JJAF O=C(O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587608303 KVHITZCZOQGWPK-QDPGVEIFSA-N 464.429 4.540 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccncn3)c(=O)c3ccccc23)c(O)c1 587661811 VNYBHRNXZXNZQK-UHFFFAOYSA-N 471.561 4.654 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(Cc3cccc(C(F)(F)F)c3)nn2)N1 587711467 GZSKMWAULANKQL-WYRIXSBYSA-N 469.280 4.870 0 1 JJAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587762741 UNGLMEAIAZLKDG-URSPUVDMSA-N 499.421 4.528 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C\c1cccnc1)Oc1cc(O)ccc12 587777432 HSKYHVJQZQTGQU-XTWWMGIYSA-N 453.311 4.900 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1 587867329 ZRYSQYRETNOYGV-UHFFFAOYSA-N 486.538 4.734 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC 587873052 UNKLDDPKTVTICM-UHFFFAOYSA-N 481.553 4.807 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nnc(-c2ccccc2)n1CC 587873346 XNOQMCPWLWOGEM-UHFFFAOYSA-N 451.527 4.799 0 1 JJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4c(O)nc(O)nc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587932920 RVWQHMYNTVWSOZ-ODCWNRFASA-N 452.555 4.660 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1c(N)sc3c1CCOC3)N(C)[C@@H](C)C2 962634703 USPNDCNEHUUPLJ-SOKVYYICSA-N 464.631 4.897 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(CCc3cc(F)c(OC)cc31)N2C(=O)OC(C)(C)C 962709754 OIPINIQYPOPTOI-SXOMAYOGSA-N 485.527 4.814 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2cn(-c3ccccc3)nc2C(F)(F)F)c2scnc2C[C@@H]1C(=O)O 963146533 OLEGIHOHFXJIJU-CVEARBPZSA-N 494.495 4.683 0 1 JJAF Cc1ccc([C@]2(c3ncco3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)c1 963190021 GBYCTVXHYMPTBW-KKSFZXQISA-N 450.844 4.854 0 1 JJAF O=C(O)CNC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 1772649437 LPELAFLWIGWDFH-WGSAOQKQSA-N 488.968 4.639 0 1 JJAF Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cc(-c2ccccc2)[nH]n1 1857591189 ZOBASLIIGIMPDL-QFIPXVFZSA-N 487.604 4.582 0 1 JJAF CCC1=C(C)[C@H](O)[C@@H](Cc2c(O)c(C(C)=O)c(O)c3c2O[C@](C)(CCC=C(C)C)CC3)C(=O)O1 2356436478 MVEOJJOXZDTJPY-JTPXSGRQSA-N 472.578 4.891 0 1 JJAF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H]4[C@@H](C[C@@]3(C)CC[C@@]21C)OC(=O)[C@@]4(O)CO 2356618614 BCMTVQGVYZXGEF-UWLZZHLFSA-N 486.693 4.916 0 1 JJAF CC(=CCCC1=C[C@H](Cc2ccoc2)N(CC(=O)O)C1=O)CCC[C@@H](C)C=C1OC(=O)C(C)=C1O 2356807126 WDYWRFAHHAFRQU-GCJKJVERSA-N 483.561 4.850 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C 3978304 MUUQATOBEVXSBH-OXDJGKSASA-N 482.573 4.561 0 1 JJAF in-vitro COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4078926 XCKXZYMRMFHYJE-ZCYQVOJMSA-N 481.955 4.962 0 1 JJAF Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 9693925 HCFMTHKNMGXTHO-QFIPXVFZSA-N 479.024 4.864 0 1 JJAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NCc2ccccn2)cc1 12490922 JFUGMQDJRIQURY-NSIYGSDQSA-N 479.665 4.612 0 1 JJAF biogenic CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F 13986664 XSSYYHQNXNHAIK-AWEZNQCLSA-N 467.867 4.547 0 1 JJAF CC[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 14973353 OLRNQJGCPCSVOA-LJQANCHMSA-N 451.633 4.610 0 1 JJAF in-vitro O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 22927445 WNBGKICMSWKOCA-XMMPIXPASA-N 472.601 4.874 0 1 JJAF O=c1oc2c(c(O)c1[C@@H](c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 27311549 PJQYZOKBNIAZTD-XMMPIXPASA-N 479.598 4.915 0 1 JJAF Cc1cc(Br)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 27746203 MZRKCLDWCXRYSG-UHFFFAOYSA-N 472.427 4.623 0 1 JJAF COc1ccc(-c2nc(C(=O)N3CCCC[C@H]3CCO)sc2-c2ccc(OC)cc2)cc1 28222254 PZLTTZCXVKXRSW-IBGZPJMESA-N 452.576 4.871 0 1 JJAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 29045813 RCWPZOXXFWBBOR-SAWYMBPVSA-N 483.472 4.568 0 1 JJAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1cccc(Cl)c1Cl 40423332 RSAVDODIRUFOEE-UHFFFAOYSA-N 489.336 4.831 0 1 JJAF CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1 43199855 YSRPUVLRLQPVGV-UHFFFAOYSA-N 487.588 4.709 0 1 JJAF COc1cccc(CNC(=O)c2ccnc(-c3ccc(CNCCOc4ccccc4)cc3)c2)c1 45166859 BBKDPXRWMRKVFZ-UHFFFAOYSA-N 467.569 4.856 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4c(c5c(Cl)ccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 45498251 MZEAYWNUDDWHGE-QYHPOFIQSA-N 489.015 4.646 0 1 JJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc(OC)cc2)=N[C@@H]1c1cccc(F)c1 66167332 UIMSXZLBMOIYCC-AREMUKBSSA-N 473.548 4.984 0 1 JJAF COc1ccc(Oc2nc(NCCCCCO)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 82066787 JAEURYKOYLPZHI-UHFFFAOYSA-N 477.609 4.706 0 1 JJAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)C(C)C)co2)cc1 82069978 GDBKSWYVLBDMQT-HXUWFJFHSA-N 475.467 4.619 0 1 JJAF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82136382 MAYFLVXQCVLJKN-IIBYNOLFSA-N 462.525 4.932 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82197448 OIKJWLSQDNTGJY-RKZILQBESA-N 478.633 4.634 0 1 JJAF C[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206931 YWPFRGLDFIGICK-MRXNPFEDSA-N 496.489 4.536 0 1 JJAF Cc1c(F)cc(F)cc1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2cnccn2)CC1 84634319 WNUACAGLNLUWIA-UHFFFAOYSA-N 451.521 4.766 0 1 JJAF COC(=O)[C@H]1CN(CCSc2ccco2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12 95572586 IPCRSYAKYYKUQN-GCJKJVERSA-N 482.602 4.703 0 1 JJAF CCn1c(C(=O)NCC(=O)OC)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 96285624 QOCBZTBLZFXNER-UHFFFAOYSA-N 484.637 4.819 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2cccc(Cl)c2)cc1F 103200752 GXDAXUDSTGIOTJ-FQEVSTJZSA-N 460.962 4.860 0 1 JJAF Fc1ccc([C@H]2[C@@H](Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)CN2C2CC2)cc1F 103303416 WHJQMHNZFFDXED-UGKGYDQZSA-N 485.441 4.638 0 1 JJAF COc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCC(C)(C)CC3)c12 117684462 OLQJXXCMLSXZSI-UHFFFAOYSA-N 486.624 4.678 0 1 JJAF FC(F)(F)c1cc(CO[C@@H]2CCCN(CC3=NCNN3)[C@@H]2c2ccccc2)cc(C(F)(F)F)c1 138030366 DTGOOSHABNTBMH-TZIWHRDSSA-N 486.460 4.910 0 1 JJAF investigational CC(=O)O[C@H]1C[C@@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2CC=C3[C@@H](C)O[C@@H](O)[C@@H]3[C@@]12C 140249652 HQXADLUCDBWFNF-FAEXDOBJSA-N 460.655 4.849 0 1 JJAF COC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl 147100470 LZMPHAKNNSOSQK-CIUDSAMLSA-N 450.017 4.779 0 1 JJAF CC(C)c1ccc(CCC(CCc2ccc(C(C)C)cc2)NCCNCCNCCN)cc1 148688855 PSDKPAAOLQHJJR-UHFFFAOYSA-N 452.731 4.595 0 1 JJAF OCc1cc([C@@H](O)CNCCc2ccc(N3CCC(CCCc4ccccc4)CC3)cc2)ccc1O 169351204 SJGIZJRZCRFGGT-HKBQPEDESA-N 488.672 4.990 0 1 JJAF Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3Cl)[C@@H](C3=NCCN3)C2)c(Cl)c1 169372284 MFXRYGWPXJCBJU-HXUWFJFHSA-N 472.247 4.988 0 1 JJAF COCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695405 JGVPBWVZQHDUJY-DHIUTWEWSA-N 463.555 4.896 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H]2CCC[C@]3(CO3)[C@]2(C)CC[C@H]1C)OC(C)=O 253698837 HFNANQHCAJVQDV-YMTULSJHSA-N 464.599 4.722 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1COc2ccccc2C1 261188649 YGNIYGXERUDUPC-NQHRYMMQSA-N 490.644 4.911 0 1 JJAF COC(C)(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 473129676 IFBKHALGBAGBGN-FQTLVFSNSA-N 456.535 4.565 0 1 JJAF Clc1cccc(-c2cc(-c3nc4c(Cl)ncc(I)c4[nH]3)n[nH]2)c1 587068184 KPAHMYYTDKYBRK-UHFFFAOYSA-N 456.074 4.926 0 1 JJAF Cc1ccc2c3c(c4c(nc13)[C@H]([C@@]1(O)C(=O)Nc3ccccc31)OC(C)(C)C4)-c1ccccc1C2=O 587095953 DDPLZMXHEOBWPI-POURPWNDSA-N 476.532 4.987 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1 587206230 VXJLMZFQBRTULU-CQSZACIVSA-N 454.365 4.594 0 1 JJAF COC(=O)[C@@H]1c2nc3cccc4c3c(c2[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3)-c1ccccc1C4=O 587208883 DVVIUIVALGIZJC-GLDPYIMESA-N 469.537 4.979 0 1 JJAF CC(C)(C)OC(=O)NC1(C(=O)O)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587329612 AAKGAUGRHQXEQW-LSCLNCKRSA-N 485.508 4.551 0 1 JJAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4c(oc5ccccc54)c(-c4cccc(OC)c4)c3C[C@H]2CN1 587363667 SDNBPCPMLLMJCD-STSQHVNTSA-N 456.542 4.913 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(Cn4nc(C)c(Br)c4C)c1)[C@@H](C2)C3=O 587412894 KBZNOZPXEPKILQ-UUOWRZLLSA-N 483.362 4.817 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C[C@H](c4ccccc4)Oc4c(OC)c(O)cc(OC)c41)[C@@H](C2)C3=O 587451972 CDCZCAYFIWFBIA-XADOIVSYSA-N 460.482 4.585 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)CC2=O 587480212 CSEBGHFZIDNUNL-MHZLTWQESA-N 468.513 4.624 0 1 JJAF CCOC(=O)CCOCCCOCCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587566450 NFUATNHXBRTRMN-UHFFFAOYSA-N 485.419 4.669 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCOc1c(F)cc(Br)cc12 587568285 HGIIPERJSDYACE-GCJKJVERSA-N 457.251 4.933 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1CCCN(C(=O)OCc2ccccc2)C1 587580982 FOYLXOLGFYCLNQ-CZZAQMAHSA-N 459.498 4.771 0 1 JJAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCCN1CCCCC1 587590928 DMEIHMUXZMLFBR-UFHPHHKVSA-N 475.541 4.968 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnc[nH]3)c(=O)c3ccccc23)c(O)c1 587663528 JOHAFQMCGMLRDD-UHFFFAOYSA-N 459.550 4.587 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3cc(F)ccc3F)c(=O)c3ccccc23)c(O)c1 587667357 JZFBKTCLGIPFHX-UHFFFAOYSA-N 479.483 4.613 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)ccc2O[C@H](C)C(=O)O)N1 587683801 XJEAQJWWBQGAEM-CLFVBBPSSA-N 487.163 4.826 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(Br)cc2)N1 587685664 YEVAAEMUFTXTMQ-WLRWDXFRSA-N 471.164 4.993 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)c(I)c2)N1 587738345 NIJVCIMJOKUJGF-VVVCHXIZSA-N 476.127 4.696 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(OCCN)cc2)N1 587745525 FVPFLOPNBZPYHN-VOIUYBSRSA-N 455.371 4.752 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587769625 YQZHFHINLFYSPY-GYCJOSAFSA-N 475.402 4.777 0 1 JJAF CCC[C@@H](CC1(c2nc3ccc(-n4cnnn4)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782299 RUQCXABJLXIDJQ-FQEVSTJZSA-N 458.566 4.900 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)c(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587799621 SYGRQNFPGLHFCV-IQMFZBJNSA-N 462.359 4.505 0 1 JJAF CCOC(=O)CCCC[C@]1(c2ccccc2OCC)NC[C@H]2CC(=O)N(C)c3cccc1c32 963017069 BHTZBLRFJLTUJC-XHCCPWGMSA-N 450.579 4.506 0 1 JJAF CCn1c(/C=C2\SC(=O)N(CC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)nc2ccccc21 1772578926 HXMLGOGSJKTUIJ-UNOMPAQXSA-N 489.582 4.855 0 1 JJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CC[C@@]2(CCCO2)CC1 1772615214 DTUQLOIOVIBKAJ-VWLOTQADSA-N 454.571 4.666 0 1 JJAF CCOC(=O)c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1 1772618763 XWDIHTBMPRNOQL-UHFFFAOYSA-N 498.374 4.732 0 1 JJAF Cc1nc(C(=O)N[C@H]2CC[C@H](O)CC2)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O 1857542997 OGDSMJIMRNCQEM-YDHSSHFGSA-N 489.012 4.993 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21 1857552451 ZJGIKBAKOKGPFB-WPFOTENUSA-N 470.460 4.815 0 1 JJAF CS(=O)(=O)c1ccc(-c2cnc3ncc(-c4nnc(-c5ccc(Cl)cc5)o4)c(O)c3c2)cc1 1857608389 JUKOZGFKDZNGML-UHFFFAOYSA-N 478.917 4.776 0 1 JJAF COc1cc2c(=NC3CCN(C)CC3)cc(C3=CCCCC3)[nH]c2cc1OCCCN1CCCC1 1857744644 QYKHEFBHQZYBTF-UHFFFAOYSA-N 478.681 4.994 0 1 JJAF CC(=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356410145 CEXMUXAEKDKLDQ-TYOCAZPTSA-N 460.699 4.979 0 1 JJAF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)c3ccc4c(c3C[C@H](O)[C@]12C)[C@@H](O)C[C@H](O)C4(C)C 2356518872 GBMABKVJYSZMRX-HCHKKZEKSA-N 456.667 4.707 0 1 JJAF CC(=O)O[C@@H]1[C@@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356761561 OLZQPRLALKGOBH-WOJWCMRLSA-N 494.625 4.794 0 1 JJAF CN1C(=O)[C@H](NC(=O)C=Cc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21 2356814235 BYULDQRRUINTAA-XMMPIXPASA-N 464.352 4.963 0 1 JJAF O=C(O)Cc1cccc(OCC[C@@H]2Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c1 12358449 FJWLGYCKIPIEII-QHCPKHFHSA-N 451.906 4.730 0 1 JJAF CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCC/C2=C\C(=O)O 29401789 WSTYHRRSADSHBH-CAPFRKAQSA-N 468.561 4.925 0 1 JJAF CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](Nc2noc3ccc(Cl)cc23)[C@@H]1O 40404375 SVLCHCRRCKEHBS-YADHBBJMSA-N 484.961 4.999 0 1 JJAF COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCCN4CCCC4)cc2NC3=O)ccc1O 43016809 MYTCKGMYRDHNMQ-UHFFFAOYSA-N 486.572 4.593 0 1 JJAF CC(=O)Nc1c[nH]nc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F 45338683 CSJJIVMIGBAHCK-UHFFFAOYSA-N 458.856 4.937 0 1 JJAF CC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1 64540242 DIQPQAKBMJIODR-UHFFFAOYSA-N 463.607 4.759 0 1 JJAF O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)NCc1ccccc1 66099682 QJBDGQOUWILHMC-UHFFFAOYSA-N 496.523 4.859 0 1 JJAF COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1 71340738 NEDWSVCVHMJKSZ-UHFFFAOYSA-N 459.590 4.556 0 1 JJAF [O-][n+]1ccc2c(-c3ccccc3Cl)cc(N3CCOCC3)nc2c1-c1c(F)cccc1F 73161715 AULVCJWTAUPFBG-UHFFFAOYSA-N 453.876 4.970 0 1 JJAF Cc1nc2cnc(Oc3ccc(F)c4cccnc34)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73312541 CNHLUIVXXBPRHX-SFHVURJKSA-N 461.541 4.700 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066655 GXBXUVZGAFQHKJ-HDICACEKSA-N 479.581 4.784 0 1 JJAF COc1cc(CCNc2cncc(Oc3ccc(C)cc3-n3nc4ccccc4n3)n2)cc(OC)c1 82068468 VMFSJURZHFKWPU-UHFFFAOYSA-N 482.544 4.983 0 1 JJAF COc1c(-c2cc(CC=C(C)C)c(O)c(C/C=C(\C)CO)c2)oc2cc(O)cc(O)c2c1=O 84710645 DYGOJNXBKFEBBQ-GIDUJCDVSA-N 452.503 4.575 0 1 JJAF Cc1nc2ccccn2c1-c1ccnc(NCCc2ccc(C(=O)Nc3ccccc3N)cc2)n1 95593744 XKNANQIHDVCTDG-UHFFFAOYSA-N 463.545 4.589 0 1 JJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)ccc(O)c3F)n2)C1 96177772 FYIOAFJHEZLWNQ-LZWOXQAQSA-N 455.480 4.923 0 1 JJAF COc1cccc2c3cc(-c4ccccc4)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12 100729526 ZGHMQIVZCVDPDD-NRFANRHFSA-N 499.489 4.795 0 1 JJAF O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H](C6)[C@H]5C4=O)cc3s2)cc1 102955362 NGZVMRYAACZTOO-IONDEXAJSA-N 462.552 4.598 0 1 JJAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)o3)cc2F)CC1 103226287 DFIXOHHDSXMFPY-DEOSSOPVSA-N 479.600 4.731 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCOc1ccc(F)cc1)CC2 144164246 RUFVJDGAMLBXCB-UHFFFAOYSA-N 481.495 4.621 0 1 JJAF COc1ccc(Cc2nc(NC(=O)c3ccc(OC)cc3)n(C)c2Cc2ccc(OC)cc2)cc1 169350621 ZEPGVUPLKHRULN-UHFFFAOYSA-N 471.557 4.880 0 1 JJAF COCc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695251 ZHWSHUUPRSHJJO-FGZHOGPDSA-N 462.571 4.845 0 1 JJAF Cc1cccc(-c2nc(C3CC3)ccc2CNC(=O)[C@H](C)c2ccc(CNS(C)(=O)=O)c(F)c2)c1 169711863 GANSXQHSCRUDLH-GOSISDBHSA-N 495.620 4.543 0 1 JJAF O=C(Nc1nc(C(F)(F)F)c(S(=O)(=O)Cc2ccc(Cl)cc2F)s1)c1ccccn1 198926684 LRMVZGZYEIPIOK-UHFFFAOYSA-N 479.864 4.576 0 1 JJAF CC[C@H]1Cn2c(nnc2-c2ccc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219115654 JXZZAIAONARWCL-ZDUSSCGKSA-N 453.827 4.586 0 1 JJAF C/C=C(\C(C)C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257428227 GQSRIBUSVVSLSQ-XWFPWAQZSA-N 462.715 4.937 0 1 JJAF endogenous,in-man CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](OC(=O)c4ccccc4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O 299864754 SBIZLBUKNABJKX-PQFKPNLKSA-N 452.591 4.610 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2)C1 299874955 CFTKKKIKLYYWMV-KCZVDYSFSA-N 469.969 4.557 0 1 JJAF Oc1ccc(C2(c3nc4c(Br)ccc(Br)c4[nH]3)CCOCC2)cc1 586912536 GEARDKOEQRDAJD-UHFFFAOYSA-N 452.146 4.890 0 1 JJAF CCCCOc1cc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2cc1Br 586953559 UWUJMZHZXXHTEL-UHFFFAOYSA-N 458.422 4.502 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCCCO4)C[C@@H](C)O1 586969031 RXSDCDPBWSCOHY-IYBDPMFKSA-N 477.590 4.573 0 1 JJAF Cc1c(-c2nc3c(Br)ncc(Br)c3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029771 UCGOLJUDWQUBBQ-UHFFFAOYSA-N 481.173 4.633 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587043971 WJSIVWWHHKHXIN-SNVBAGLBSA-N 452.296 4.844 0 1 JJAF CS(=O)(=O)c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587153623 VOBGGYQUMVFJIH-UHFFFAOYSA-N 479.562 4.646 0 1 JJAF CN(C)C(=O)c1ccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2c1 587194628 WNWIFSZXVZAANE-UHFFFAOYSA-N 468.557 4.688 0 1 JJAF 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ZQQSGIXERAALTQ-NRFANRHFSA-N 455.555 4.653 0 1 JJAF COc1cc(-c2cc(=O)c3c4c(c(OC)c(OC)c3o2)C=CC(C)(C)O4)cc(OC)c1OC 14883695 LBCBUTFRVRCZPO-UHFFFAOYSA-N 454.475 4.687 0 1 JJAF biogenic O=C(Nc1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)n2)cc1)C1CC1 19815117 LZRPMSRASGYGGR-QFIPXVFZSA-N 490.585 4.898 0 1 JJAF COc1ccc(CN(C(=O)c2ccc(OC)cc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 27640954 WVZXEAKGHGVIBQ-VWLOTQADSA-N 458.514 4.523 0 1 JJAF O=C(NCC(=O)N(CCOCc1ccccc1)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1 28123362 SNUGAFGXIZGRAF-UHFFFAOYSA-N 453.970 4.539 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@]12C 28369977 QGLWEIVMEWURAD-QOYOWLGKSA-N 455.643 4.600 0 1 JJAF Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(CCC(=O)O)cc1 28381739 NTFKRCGFZBGECT-UHFFFAOYSA-N 452.576 4.591 0 1 JJAF Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2 29049263 HMRCNHLZGISKIM-UHFFFAOYSA-N 459.407 4.797 0 1 JJAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(Cl)cnc3Cl)cc1-2 38383778 SFAIEBXRXVCXJP-UHFFFAOYSA-N 496.329 4.830 0 1 JJAF COc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)c(OC)c1 40916868 YWCPAMUOHSOOGH-UHFFFAOYSA-N 468.561 4.542 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)n1 45194892 BHRJPGFXCAWBST-DEOSSOPVSA-N 461.585 4.661 0 1 JJAF COCCCOc1ccccc1-n1c(Oc2ccccc2)c(C(=O)N2CCNCC2)c2ccccc21 64528035 QTFDGBWONTYZSF-UHFFFAOYSA-N 485.584 4.884 0 1 JJAF CC(C)N1C[C@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872326 MUAXAJFOTFKVOA-QFIPXVFZSA-N 493.007 4.731 0 1 JJAF O=C(Nc1ccc(Br)c(Br)c1)Nc1nnc(-c2ccncc2)s1 96284273 GXGPLRZPNMHQTD-UHFFFAOYSA-N 455.135 4.769 0 1 JJAF CC(C)n1nc(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCOc2ccc(F)cc2)c2ccccc21 100809365 KYGAXAVAUMEVKD-FGZHOGPDSA-N 464.585 4.951 0 1 JJAF Cc1ccc(N2C(=O)[C@H]3ON=C(c4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 101816082 NTCROGDDSJRSGV-DHLKQENFSA-N 482.927 4.794 0 1 JJAF Cc1ccc(Cl)cc1NC(=O)c1cccc(I)c1C(=O)NC(C)C 103186483 VBHUKBPKDKJJDB-UHFFFAOYSA-N 456.711 4.644 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C(C)=O)CCCO1 114822126 FEBOQCZDPJAXJB-MRXNPFEDSA-N 491.375 4.705 0 1 JJAF Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3[C@@H](C(=O)O)CCS3(=O)=O)c2)cc1 145112131 PRZNLHNYAPKSOG-XMMPIXPASA-N 487.524 4.508 0 1 JJAF COc1ccc([Si](C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12 195256632 NCFXYYJGQFCMMG-UHFFFAOYSA-N 493.680 4.749 0 1 JJAF COc1cc(-c2ccc3[nH]cc(C(=O)C4CC4)c(=N[C@H]4C[C@@H]5CC[C@H](C4)N5)c3c2)cc(Cl)c1O 473152137 RWXNSMWLRSVOGN-REPLKXPHSA-N 477.992 4.979 0 1 JJAF CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)NCCc2ccccc2)c2cc(C(=O)OC(C)(C)C)ccc21 473153098 YQIWEMZJPPNVGX-XMMPIXPASA-N 491.632 4.571 0 1 JJAF COc1ccc(COc2ccc(Cn3cnc4cc(-c5ccnnc5)ccc43)cc2OC)cn1 473210248 ZFCQSGVBHIEECU-UHFFFAOYSA-N 453.502 4.533 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1 586913853 QXAAHBYAKCNDPM-UHFFFAOYSA-N 483.977 4.819 0 1 JJAF Cc1cc(C)c2[nH]c([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586943512 BYARGUPUQXWPJQ-NRFANRHFSA-N 479.650 4.548 0 1 JJAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587194313 PQDWBKKBFASGOT-NSHDSACASA-N 481.313 4.742 0 1 JJAF CN(C)c1ncccc1-c1nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2[nH]1 587195937 PHZVLDIFOBILDV-UHFFFAOYSA-N 461.469 4.511 0 1 JJAF Nc1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587329866 ATSDSGIZPUKFKR-LSYYVWMOSA-N 451.453 4.961 0 1 JJAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)N(C(C)C)C(C)C 587429132 NRACMBQMDSPIPA-NFQMXDRXSA-N 467.562 4.607 0 1 JJAF COC(=O)C[C@]1(c2cccc(I)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502034 DOHRXQFHAZXWNR-QFIPXVFZSA-N 476.310 4.594 0 1 JJAF COC(=O)C1CCN(c2nc(Cl)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)s2)CC1 587536133 RXJWECPNLHBPBN-SFHVURJKSA-N 460.983 4.771 0 1 JJAF COc1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587537689 AMAWCZRYEBBVRR-SIKLNZKXSA-N 457.276 4.875 0 1 JJAF C[C@@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572741 WMHRQJXBZUCMKT-RXVVDRJESA-N 458.251 4.874 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccnc1N1CCN(Cc2ccccc2)CC1 587591677 GHXKQHFBBSLECP-LITSAYRRSA-N 493.563 4.812 0 1 JJAF O=C(COc1ccc(Br)cc1F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655565 NGUBIESHRQWJJD-UHFFFAOYSA-N 489.247 4.963 0 1 JJAF O=C(COc1ccc(OC(F)(F)F)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655708 OTXCGIWPRVVKEG-UHFFFAOYSA-N 476.357 4.960 0 1 JJAF Cc1ccc(-n2ncc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c2C)cc1 587656246 HUTLQWAZPQLRJC-UHFFFAOYSA-N 456.452 4.833 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCN(C)C)c(=O)c3ccccc23)c(O)c1 587660263 AOSVLLPOKOIHDE-UHFFFAOYSA-N 464.610 4.768 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN(C)C)c(Br)c2)N1 587681406 XDGKJZFGBIWGRD-YUNKPMOVSA-N 486.223 4.915 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587699500 SOKADTJGKFRDEA-GTJPDFRWSA-N 468.750 4.542 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(C3(c4ccc(OC)cc4)CC4(CCC4)C3)[nH]c2c1 587936753 ZCBYCCFDRUAXCF-UHFFFAOYSA-N 453.608 4.900 0 1 JJAF Cc1cc2c(cc1F)[C@](C)(CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1)NCC2 962092566 NPUDGRNYLTUJEZ-QFIPXVFZSA-N 463.500 4.852 0 1 JJAF O=C(OCc1ccccc1)N1CC2(C1)CC1(C2)c2cccc(F)c2CCN1[C@H]1CCSC1 962722992 ZKYHQRQVWNOUTB-FQEVSTJZSA-N 452.595 4.817 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@@H](c2cc(Cl)c(=O)n(Cc3ccc(Cl)cc3)c2)N1)C(F)(F)F 962730946 PMCRGJSGRSMLAU-WOJBJXKFSA-N 481.301 4.939 0 1 JJAF CCc1ccc([C@@]2(c3cccc(S(C)(=O)=O)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962776025 ZUQWHEITKJQRBC-ZCYQVOJMSA-N 487.543 4.590 0 1 JJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1C 962923535 FBQUGGCIZJWFNT-HOFKKMOUSA-N 481.495 4.868 0 1 JJAF Cc1cc(C)cc([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962982443 XOEBBJCCEHXMAN-LNTLAGHXSA-N 477.935 4.969 0 1 JJAF C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)NCCc1nc2ccccn2c15 962984674 FSPODPFNZJXDCX-FJJLNWRJSA-N 475.677 4.750 0 1 JJAF O=C(O)CCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2 1772597757 KKGVVDLVENHUIP-OWOJBTEDSA-N 461.518 4.734 0 1 JJAF O=C(NCCc1c[nH]c2ccccc12)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O 1772654571 VWTKPEFXBYNDFD-UHFFFAOYSA-N 456.473 4.965 0 1 JJAF N=C(N)NCCCOc1ccc(CN=c2[nH]c3ccc(Oc4ccc(F)cc4)cc3s2)cc1 1857537531 RXTJPHLPHOZLFS-UHFFFAOYSA-N 465.554 4.514 0 1 JJAF COc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1 1857555227 MMDSVKYAQRIDEA-UHFFFAOYSA-N 464.585 4.800 0 1 JJAF CCCNC(=O)[C@H]1C[C@@H]2CCC[C@H](C1)[C@H]2NC(=O)c1cc2scnc2n1Cc1ccc(OC)cc1 1857744242 KRQZSONQFKHUTF-BZNJPFPYSA-N 494.661 4.606 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356420196 ROFAAPRTXVOLLR-VSAOCGMESA-N 475.651 4.652 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 2356613488 NUXKLJINNAOFAH-IZHXFGPISA-N 456.579 4.949 0 1 JJAF COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2S(=O)(=O)c2ccccc2C)c1 61942639 LCPVRHZYKOIAEL-HVCNVCAESA-N 478.614 4.668 0 3 JJAF C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 13558124 FVSXNRBACMJALL-SDNWHVSQSA-N 487.434 4.794 0 1 JJAF CC(C)CCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832713 DVCBBLFOWZAOLW-UHFFFAOYSA-N 493.615 4.772 0 1 JJAF COc1cc2c(cc1OC)[C@](CCCN1CCN(c3ccccn3)CC1)(c1ccc(F)cc1)OCC2 27891793 JWQQVNKOZLYQGV-LJAQVGFWSA-N 491.607 4.657 0 1 JJAF Brc1cccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@@H]5C4)ncnc3o2)c1 28099439 GMILNIQUGIQVFJ-AZUAARDMSA-N 476.378 4.758 0 1 JJAF CC(C)(C)C1CCC2(CC1)CN(C1CCCCC1)C(=O)N2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1 28524926 WPCBNIPPADNULW-UHFFFAOYSA-N 493.656 4.997 0 1 JJAF Cc1ccc(S(=O)(=O)n2c(N3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1 36474327 WESOHIKBJSKYBU-UHFFFAOYSA-N 486.336 4.689 0 1 JJAF CCCCCN1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)C1 45230406 OCFKMJPRNQJUMM-HXUWFJFHSA-N 483.556 4.501 0 1 JJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4C[C@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 85854211 OTCSBULKTTUVHL-BNTLIJKTSA-N 460.611 4.649 0 1 JJAF in-man O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCCN3CCOCC3)cccc21 95573607 IWACQLNFRCERFZ-UHFFFAOYSA-N 464.512 4.749 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O 95680866 YFESNMGUDKVYTK-CUVVAGTFSA-N 499.627 4.571 0 1 JJAF CC(C)C(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@@H]1CC2 101129347 GGBWNPOUKFVSCD-VXKWHMMOSA-N 496.549 4.776 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@@H]2C[C@H]3C[C@@H]2[C@H]2[C@@H](C(=O)O)[C@H]32)c1 101421147 SQPUPAACQRNHPK-RZBWYNRDSA-N 489.656 4.670 0 1 JJAF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCCC(=O)N1c2ccccc2C=Cc2ccccc21 103212078 JTCKJKMSICEQDC-DEOSSOPVSA-N 451.526 4.992 0 1 JJAF COc1ccc(OC)c(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(N)(=O)=O)cc2)c1 103289503 FFRBEYUQPOJYOG-UHFFFAOYSA-N 469.950 4.524 0 1 JJAF Cn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1CC1CC1 113476762 CKWFIWQFNRMBNW-RRAHZORUSA-N 466.548 4.976 0 1 JJAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CC2(O)CN(C(=O)OC(C)(C)C)C2)cc1 144204363 IEQJKNPISFJISW-CMDGGOBGSA-N 476.621 4.884 0 1 JJAF CCCOc1cccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 169693988 IUPOQXOLHBMAKG-UXHICEINSA-N 480.542 4.500 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CCc2ccccc2)C1=O 201250342 SSKXUMRHDUORLO-BSBHSVMGSA-N 471.645 4.756 0 1 JJAF COc1cc2c(ccn2CCn2nc(C)c(NC(=O)c3ncoc3-c3cccc(C)c3)c2C)cn1 201564867 QQTGTDXJECGAEY-UHFFFAOYSA-N 470.533 4.774 0 1 JJAF COc1cc(OC)cc(N(CC2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204157944 UZVFQJWFEJNXPR-UHFFFAOYSA-N 459.550 4.612 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C(=O)O 255222030 JXYDIMPGHDVMBF-PLHZAJPXSA-N 488.709 4.887 0 1 JJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4nc(Br)c[nH]c-4n3)c(=O)oc2c1C 586917700 HYBMNQFFVFDOEJ-UHFFFAOYSA-N 469.339 4.726 0 1 JJAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 586921960 IREDYHZNYURXSJ-UHFFFAOYSA-N 460.515 4.749 0 1 JJAF Fc1cnc(Br)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc12 586999911 DHDHFWNCCVDHFK-UPHRSURJSA-N 455.081 4.564 0 1 JJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cs1 587018839 BELWOKHRIODERC-UHFFFAOYSA-N 481.481 4.548 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1 587120175 BCCLSOGEJFLRST-UHFFFAOYSA-N 487.463 4.934 0 1 JJAF Fc1ccc(Oc2ccc(-c3nc4c(S)nc(S)nc4[nH]3)cn2)c(Br)c1 587161509 SZYYYCIGRBKNRF-UHFFFAOYSA-N 450.318 4.686 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1 587161657 ZSNNOLZPQMSKID-UHFFFAOYSA-N 476.327 4.941 0 1 JJAF Cc1cc(F)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc2c1 587172262 DUXIMDWEACNKOS-HNNXBMFYSA-N 463.532 4.784 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 587225337 PYJBPPRVVDABKL-UHFFFAOYSA-N 485.260 4.843 0 1 JJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(C(=O)OC)cc(Br)c4[nH]3)c2)c1 587232165 MFDLHXIFVRSIGW-UHFFFAOYSA-N 478.346 4.729 0 1 JJAF COCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587540410 OHZBLTDMMVNHOR-NZQKXSOJSA-N 471.303 4.883 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)ccc1I 587569078 KFCLBFCNTYCQLY-FXAWDEMLSA-N 462.214 4.839 0 1 JJAF CN(C)/C=C1/C[C@H](NC(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580607 SQIFWDVEMCTUMZ-YBRLENDTSA-N 480.561 4.615 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587598961 ZEKPGSVEYVODDZ-VAVYLYDRSA-N 486.568 4.866 0 1 JJAF COc1cc(Br)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587681841 YBEXYTAHLKECIN-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCN(C(=O)OC(C)(C)C)/C2=C/N(C)C)N1 587766573 GVMBZVNFSJTXTJ-AGHSGEPNSA-N 468.411 4.752 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C\c1cccnc1)Oc1cc(O)ccc12 587778241 LVVOCAWVXKQWQA-BRKJFZFMSA-N 453.311 4.900 0 1 JJAF COc1ccc(C[C@H]2c3sccc3CCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC 653795649 NJYHNIZFNQPUOG-QFIPXVFZSA-N 474.586 4.637 0 1 JJAF O=C(Oc1ccc(Cl)cc1)N1CCN(c2nc(C3=NO[C@@H](c4ccccc4)C3)cs2)CC1 653847492 HJDLHYZNKLJIML-OAQYLSRUSA-N 468.966 4.983 0 1 JJAF CN(C)[C@@]12C[C@H](c3ccccc3)[C@@H](CN(C(=O)CCN3CCCCC3)C1)[C@H](c1ccccc1)C2 653890347 ZMSRVGJRVURMFL-IXHXQMOISA-N 459.678 4.983 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(c3ccccc3C(=O)c3oc4cc(O)ccc4c31)N(C)[C@@H](C)C2 962577301 YEYHZJWDIXCELG-OHZJNBGDSA-N 455.510 4.868 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)N1 962634867 MQELSCVRELEWIQ-FCHUYYIVSA-N 461.411 4.992 0 1 JJAF O=C(O)c1cccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c1Br 962643878 WWVXTBJNYYBBHS-DVECYGJZSA-N 463.375 4.984 0 1 JJAF C[C@@]1(c2cccc(N3Cc4ccccc4C3=N)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962648003 VZSGTNJNCQTQMR-LOYHVIPDSA-N 476.580 4.942 0 1 JJAF CCOC(=O)CCC[C@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963216906 AQVUPQUQAURETB-WIOPSUGQSA-N 497.389 4.573 0 1 JJAF COc1ccc(F)cc1[C@]1(CC(C)(C)C(=O)O)c2cccc(Br)c2CCN1C 963281638 UBOBFNPMAITFID-QFIPXVFZSA-N 450.348 4.829 0 1 JJAF CC(C)CCN1CCC2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963465270 AZEROHGRZOJDMZ-DEOSSOPVSA-N 459.590 4.657 0 1 JJAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc21 963525506 NHGKOLZWLPMDOM-FREGXXQWSA-N 461.517 4.803 0 1 JJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1C1CC1 1772573441 ISFJQKFPHDUWPE-UHFFFAOYSA-N 468.989 4.673 0 1 JJAF CC(C)Oc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 1857749745 KBTXWGWATJKQDJ-ZDUSSCGKSA-N 489.819 4.981 0 1 JJAF CCCCC[C@H](C[C@H](CCc1cc(OC)c(O)cc1-c1cc[nH]c(=N)c1)OC(C)=O)OC(C)=O 2356330338 IIROGEBUUQCKAN-YADHBBJMSA-N 472.582 4.642 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 2356424480 PPADMZQKLQKZMX-SGTZCBDFSA-N 477.667 4.876 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(C)=C1OC)[C@@H]3C 2356761379 DKECYKRAQGTKGB-HTCLGTBHSA-N 479.617 4.708 0 1 JJAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1 777577 LIDFRRKOVXNXPO-NLFFAJNJSA-N 465.638 4.691 0 1 JJAF COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1cccs1 3672762 AVEPNUJCHQVTIB-UHFFFAOYSA-N 460.353 4.880 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccccc2OC)cc1 4154422 FMVBTTJKNZVZGS-XTEPFMGCSA-N 488.584 4.943 0 1 JJAF CC(C)(C)c1nc(N2CCN(CCCCn3c(=O)ccc4ccccc43)CC2)cc(C(F)(F)F)n1 28568380 LRTWYJMSDIOBGF-UHFFFAOYSA-N 487.570 4.710 0 1 JJAF COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCn1c2ccccc2c2ccccc21 28706630 IGGXBDWNONCXSJ-VWLOTQADSA-N 471.513 4.595 0 1 JJAF COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2cc1OC 35880608 YNVDGNMISSEEAV-UHFFFAOYSA-N 480.427 4.679 0 1 JJAF CC(C)OC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CCCF 36271219 DNRUKMHRMHWNMH-AKHDSKFASA-N 459.343 4.539 0 1 JJAF C[C@H](C(=O)NCC=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 38362098 WPPFGBIUGCNVBO-INIZCTEOSA-N 488.531 4.827 0 1 JJAF Cc1cc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 45229621 WKPBQYTUNPPPTR-KRWDZBQOSA-N 494.444 4.672 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@H](O)C[C@H]1[C@@H]3CC[C@H]([C@@H](C)[C@@H]4[C@H](O)C[C@@H](C)CN4C)C(C)=C3C[C@@H]12 70454890 ZJZZCSLJPWOLEJ-KKKQVGIFSA-N 487.725 4.805 0 1 JJAF biogenic,in-vitro Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)Cc2ccccc2)(c2ccccc2)c2ccccc2)n1 72171950 FBKLQHOZPSIRRX-HHHXNRCGSA-N 496.563 4.698 0 1 JJAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(F)cc1Oc1ccc2ccccc2c1 72176535 XNEQVKGZVZZJTM-UHFFFAOYSA-N 480.517 4.745 0 1 JJAF COc1cc(-c2nc(NCCOc3ccccc3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82166897 VHYDOUZTQWCKKF-UHFFFAOYSA-N 476.533 4.932 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 82192661 ZUYGBZQMKIJEFA-AHKZPQOWSA-N 486.612 4.982 0 1 JJAF CSCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82218530 LJCAJMPISAQKOM-SIAKNELWSA-N 480.674 4.879 0 1 JJAF CN(Cc1ccccc1Br)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O 84668518 GWIZKEIEZXYFHX-UHFFFAOYSA-N 450.336 4.894 0 1 JJAF Cc1cc(C)c2c(N)c(C(=O)Nn3c(-c4ccccc4Cl)nc4ccccc4c3=O)sc2n1 95926972 NYQIRVJMDTXXTG-UHFFFAOYSA-N 475.961 4.910 0 1 JJAF O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2[C@H]1CCO 103266001 UIVPJNVREKKUEL-OAQYLSRUSA-N 471.479 4.813 0 1 JJAF COc1ccc(CO/C(O)=C2\C(C)=Nc3nnnn3[C@H]2c2cc(Cl)ccc2OC(F)F)cc1 103532468 LFLUNHRVOLDXTJ-GHNGSUTGSA-N 477.855 4.618 0 1 JJAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)NCc1ccccc1Cl 103538120 QNAVMMWQYFWKRK-UHFFFAOYSA-N 475.961 4.688 0 1 JJAF Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN3CCCC[C@H]53)c(=O)c2)cn1 113109374 BYTLRGDIRQNCIL-RUZDIDTESA-N 454.574 4.695 0 1 JJAF CCCN(CCC)C(=O)[C@@H]1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCc1nncn1-3 138002866 QSFPBHMKQWQPIL-HNNXBMFYSA-N 468.026 4.697 0 1 JJAF investigational C[C@H](Nc1nccc(N2C(=O)OC[C@@]2(C)c2ccc(F)cc2)n1)c1cnn(-c2ccc(F)cc2)c1 142058478 ZTGXAPUGYAFKMX-LMKMVOKYSA-N 476.487 4.986 0 1 JJAF O[C@H](c1ccccc1)[C@H](c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 169330037 QCGVQLMMJMSKAD-IZZNHLLZSA-N 450.966 4.661 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC(=O)O 169695095 CPKFYCNPRLIMOP-GOTSBHOMSA-N 491.565 4.767 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1 198498202 VLPACNRTSSGURT-QKDODKLFSA-N 492.620 4.573 0 1 JJAF CC(C)CN(C)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207258990 NJZCPBSUJRNOMP-CYBMUJFWSA-N 467.620 4.557 0 1 JJAF COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NC2CCCCCC2)cc1Cl 211296877 FOCZLKMINJBXND-QZTJIDSGSA-N 470.017 4.659 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587230333 DWEBBKCBVRCYDJ-UHFFFAOYSA-N 495.543 4.511 0 1 JJAF COC(=O)c1cc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2c(F)c1Nc1ccccc1 587255142 ZOWFMBRAJNEOOK-UHFFFAOYSA-N 454.465 4.938 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)N1CCN(c3ccccc3)CC1)(c1c(C)[nH]c3ccccc13)O2 587402367 ZOYDMWRIXVLHJZ-PMERELPUSA-N 494.595 4.576 0 1 JJAF COC(=O)c1ccccc1OCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587443667 OZBPEDRDNSNBAV-FQRUVTKNSA-N 460.482 4.558 0 1 JJAF CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587500747 OBLHEVLLERNACX-RUZDIDTESA-N 465.937 4.548 0 1 JJAF COC(=O)C[C@]1(c2ccccc2C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551318 ZSABPAZUOIGLCH-NZQKXSOJSA-N 458.388 4.831 0 1 JJAF C[C@]1(c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582920 PFFHPOCQKZQDBM-NHFAPWJJSA-N 483.520 4.949 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(-c4cnco4)cc3)c(=O)c3ccccc23)c(O)c1 587664293 DKYXPJXJQFGXRX-UHFFFAOYSA-N 480.524 4.959 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3nc(C(F)F)cc3C)c(=O)c3ccccc23)c(O)c1 587667406 MAKVXEAHZVSHGC-MRXNPFEDSA-N 495.530 4.959 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(I)cc32)N1 587735651 WMVWWCFIISKGBL-MGNBDDOMSA-N 488.138 4.753 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587768305 UJNFVKRVUYYHRG-CMJOXMDJSA-N 461.375 4.603 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587849248 KRYKDJUFVGETSS-WAIKUNEKSA-N 474.395 4.840 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C(=O)NCc1ccc(Cl)cc1 587865345 VPKBNMLVBSGLGM-UHFFFAOYSA-N 451.832 4.578 0 1 JJAF CC(C)N1CCN(CCNC(=O)CC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010081 PKVSTQGRROTSRJ-UHFFFAOYSA-N 487.692 4.584 0 1 JJAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)nc12 653735581 WREPPILXFJFKRQ-UHFFFAOYSA-N 473.621 4.755 0 1 JJAF COC(=O)c1ccc([C@]2(CCC(F)(F)F)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1 962577950 ZJHKXIZACFRRIM-IQMFZBJNSA-N 451.485 4.953 0 1 JJAF Cc1nc(-c2ccc(O)cc2)sc1[C@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630297 JRZQZVKRNVTHEU-YCRPNKLZSA-N 464.465 4.585 0 1 JJAF COc1cc2c(cc1OC)[C@](C)([C@@H]1CCCN(C(=O)OCc3ccccc3)C1)N(C)[C@@H](C)C2 962636550 SMHVHNXHVXHXAW-JQXZYWDBSA-N 452.595 4.844 0 1 JJAF Cc1ccc([C@]2(c3ccccc3CN3CCC3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1C 963018980 DBZLZISSYJCAIJ-YUDQIZAISA-N 451.614 4.854 0 1 JJAF Cc1ccc([C@]2(CC(C)(C)C(=O)O)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1C 963149918 RRRVHGHXNYEMCB-AVRWGWEMSA-N 488.606 4.751 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12CC[C@H](OCc1ccccc1)C[C@H]2F 963156249 ZKIHQKQGDXYCHU-AVDZWTPASA-N 476.570 4.692 0 1 JJAF C[C@]1(c2ccc(C3OCCO3)s2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963415308 LHNGPHMLDJUDFI-DCFHFQCYSA-N 488.565 4.690 0 1 JJAF COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccccc2)cc1 1857615246 UIDVQVLDYJLRRT-ZEQRLZLVSA-N 467.518 4.722 0 1 JJAF COc1c(O)ccc(CCC(=O)C[C@H](O)C[C@@H](C)CCCO)c1-c1ccc2ccc(O)cc2c1 2356350582 FOIYSKTWXTYADC-AVRWGWEMSA-N 466.574 4.978 0 1 JJAF COc1c(O)ccc(CCC(=O)C[C@@H]2C[C@@H](CO)CCO2)c1-c1ccc2ccc(O)cc2c1 2356643765 FCVTVPDWKAWIEZ-XDHUDOTRSA-N 450.531 4.606 0 1 JJAF CC(C)[C@]1(O)[C@H](C)O[C@@H]2[C@H]([C@@H]3CC=C4C5=C(CC[C@@]43C)[C@]3(C)CCC(=O)C[C@@H]3CC5)[C@H](O)O[C@@H]21 2356729928 SNZJQXOZSLAYNQ-YBZLZYDGSA-N 470.650 4.707 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5CC[C@H]6C[C@@]5(C[C@@H]6Cc5ccccc5O)[C@@]3(C)[C@@](C)(C4)[C@]12O 2356817835 DNSODPDUATVMLY-NHSWCPEDSA-N 450.619 4.758 0 1 JJAF O=C(CN1C(=O)[C@@H](Cc2ccc(O)cc2)N=C(c2ccccc2)c2ccccc21)NC1CCCCC1 203464023 QVWWHWQQQUPNEN-AREMUKBSSA-N 481.596 4.636 0 3 JJAF COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)[C@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861017 JJHALLYQHDDHOG-MLJBDGAYSA-N 499.972 4.867 0 1 JJAF CCc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4OC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2132254 SHAWBEGXQMSCAL-WBBHLRKXSA-N 493.607 4.971 0 1 JJAF biogenic Cc1sc(N(C)CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1-c1ccccc1 3788959 IGJSREGKAKOCGJ-IBGZPJMESA-N 453.589 4.528 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)C1 4051870 QAHGLXAQQWCAFB-WEYGHZABSA-N 487.959 4.697 0 1 JJAF CN1C[C@H](COC(=O)N2CCCCCC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21 4215062 MMPCMJGFURZYOY-WRWLIDTKSA-N 460.416 4.903 0 1 JJAF biogenic,in-man CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@](Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1 11616901 KLEPCGBEXOCIGS-URXFXBBRSA-N 469.563 4.521 0 1 JJAF in-man Cc1cccc(-c2cccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4cncs4)C3)c2)c1 11881184 HDLUSYLZGREQMG-UHFFFAOYSA-N 482.609 4.950 0 1 JJAF CC(=O)Nc1ccc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1 13523879 XSCMWJRPAXZEEQ-QHCPKHFHSA-N 483.678 4.674 0 1 JJAF O=C(c1cccc2ccccc12)N1CCN(Cc2c[nH]cn2)c2ccc(Br)cc2C1 13803073 AFGGHSFDNGPAOO-UHFFFAOYSA-N 461.363 4.988 0 1 JJAF CCCCn1nc2n(c1=O)[C@H](c1ccc(-c3ccccc3-c3nnn[nH]3)cc1)CC[C@H]2CCC 26577504 VAVPHXVLHKKEPH-OFNKIYASSA-N 457.582 4.959 0 1 JJAF COc1cc(C[C@@H]2NCCc3c2[nH]c2ccc(C)cc32)cc(I)c1OC 26666183 CFFWLJFPRZRIAJ-SFHVURJKSA-N 462.331 4.528 0 1 JJAF O=C(O)CCc1cc(Cc2ccccc2)cc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28769083 BQVKSEBSDRKNTM-HSZRJFAPSA-N 484.017 4.784 0 1 JJAF COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1 29133055 SELXSHINISBLTM-UHFFFAOYSA-N 487.600 4.639 0 1 JJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1 34662527 XBDPRKBFPLTWDR-LJQANCHMSA-N 464.566 4.887 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 58506752 MYUDICXAWFPBDS-ORAYPTAESA-N 478.376 4.803 0 1 JJAF CC(C)(C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cncnc2)ccc1O 64479705 PKIUGBYVCDETHU-HSZRJFAPSA-N 456.468 4.929 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCCC1)CC31CN(C(=O)Nc2ccccc2)C1 95867607 KBIWILBYYQSWIL-RUZDIDTESA-N 488.632 4.512 0 1 JJAF COc1ccc(COC[C@@]23N=C4SCc5ccccc5CN4[C@H](c4ccccc4O2)[C@H]3CO)cc1 100264295 JCXXJTCXGHVXJB-OROMBRFGSA-N 488.609 4.769 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4cccc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101100460 SFXSYZVVJJLJLE-GMBLAISPSA-N 483.608 4.695 0 1 JJAF Nc1nc2c(s1)CCCC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 103252161 IUFKANFNYRZBLU-IYXIZZNPSA-N 476.646 4.571 0 1 JJAF CC(=O)N1[C@H]2CC[C@@H]1Cc1c2c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc2n1C 113223760 OAEBYVAQJZDOEE-QPPBQGQZSA-N 453.542 4.516 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@@H]1c1ccccc1)CC2 144035106 IQSLDJMJZMGPHQ-GGAORHGYSA-N 459.517 4.817 0 1 JJAF COCCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696653 ZIOLTXFNHGPWRY-DHIUTWEWSA-N 492.597 4.724 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@H](C(=O)O)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O 255271637 ULLVJHNWXUCLKJ-FQKLRYRSSA-N 488.665 4.879 0 1 JJAF Cc1nc(N)c2c(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1 263620771 MXBMIZHUPORZGB-UHFFFAOYSA-N 483.469 4.816 0 1 JJAF in-vitro O=C(O)COc1cccc2c1CC[C@H](Cn1ncc(-c3ccccc3)c(-c3cccc(F)c3)c1=O)C2 299855896 HBVBWRXJRMIUKM-IBGZPJMESA-N 484.527 4.985 0 1 JJAF COC(=O)c1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c(F)c1Nc1ccccc1 586966621 GLJPEFWGIJPHCW-UHFFFAOYSA-N 476.493 4.970 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(c5cccc(Cl)n5)CC4)[nH]c3c2)cc1 587086260 ZRAWEGBIQSNKHM-UHFFFAOYSA-N 454.939 4.501 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587116240 AJPJDUNHJDFCSP-UHFFFAOYSA-N 489.951 4.582 0 1 JJAF Cc1cc(-c2nc3cc(F)c(Br)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126352 YJOMBBSDXARELI-UHFFFAOYSA-N 452.227 4.701 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2cc(Br)cc(Cl)c2[nH]1 587182013 KSDUUUCIKGZNPS-SSDOTTSWSA-N 465.520 4.698 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Br)cnc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240465 UDBXCLNZGVHJBG-NOPHNCEQSA-N 485.810 4.929 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@H]1c1ccc(F)cc1 587320867 BMSVBASJCPQUQH-SIKLNZKXSA-N 454.251 4.500 0 1 JJAF CCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962714383 ONDRDONHESBDME-CBJTVTONSA-N 474.495 4.696 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](C[C@@H](C(=O)O)c2cccc(F)c2)(c2ccc(Cl)cc2)N1 962918465 IDDBZOPAICSBSJ-JLRUASKGSA-N 471.887 4.719 0 1 JJAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)[C@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962945169 IZMLJJQYSZTKQS-LQKRRCOGSA-N 469.626 4.744 0 1 JJAF COc1ccccc1[C@]1(c2ccc(CN3CCCC3)cc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963040006 ZXLVTMKSXZVOCL-RCRUUEGKSA-N 467.613 4.636 0 1 JJAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cc(C(=O)O)oc12 963175066 RPRCQKZTPVYCDQ-WMLDXEAASA-N 469.799 4.500 0 1 JJAF COc1ccccc1[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963521869 CWSQFVLFGAQNHE-CYFREDJKSA-N 457.448 4.619 0 1 JJAF CCOc1cc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1ccccc1 963629233 AXUZWBTZTSJKNP-JMQGSBJISA-N 476.573 4.744 0 1 JJAF CCCCN(C)C(=O)CCCOc1cc(OC)c(OC)c2oc(-c3ccc(OC)cc3)c(O)c(=O)c12 1772641418 GGFPRDFLSZBAIE-UHFFFAOYSA-N 499.560 4.609 0 1 JJAF CN(C)Cc1cccc(-c2cc(-c3ccnn3C3CCC(F)(F)CC3)c3c(N)ncnn23)c1 1857570209 UHQFQWLHLGRBBU-UHFFFAOYSA-N 451.525 4.654 0 1 JJAF COc1cc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857604901 JZFKFLDPMMIOEN-RYUDHWBXSA-N 456.848 4.811 0 1 JJAF COc1ccc([C@@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)c(C)c1 1857641150 NYIQJIWVIYZQIC-DEOSSOPVSA-N 461.562 4.854 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c4ccccc4)C=C3C)[nH]c2c1 2356560897 IXSNPAMSQVJVBZ-QZNHQXDQSA-N 495.645 4.725 0 1 JJAF CC[C@H](C)C(=O)[C@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@@H]3O[C@H](C(C)(C)O)CC[C@@]3(C)[C@@H]1C2=O 2356640072 NZUVNIFDHVYNAE-GSXLOPMYSA-N 488.621 4.885 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)cc1OC 4054108 NVSNTDHPHHJRHA-UKILVPOCSA-N 482.939 4.947 0 1 JJAF CCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 13448508 MUDRMLJUTREPSJ-UHFFFAOYSA-N 451.586 4.730 0 1 JJAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccc(-c2ccccc2)cc1 13602272 DPKDZVLZODZENV-DPQHXOJRSA-N 464.602 4.762 0 1 JJAF Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C 13776633 RQOWCCUGHKUORP-UHFFFAOYSA-N 451.530 4.812 0 1 JJAF CCN1c2ncc(COc3ccnc(C(F)(F)F)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780571 BIKSKZHGVCCQDN-UHFFFAOYSA-N 463.847 4.871 0 1 JJAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5c(Cl)cccc54)c3=O)C[C@@H]21 13807889 XOXWMHZYJHDHHV-KBXCAEBGSA-N 482.005 4.641 0 1 JJAF CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 28470788 NSUOPMMMYGVQCS-MHZLTWQESA-N 457.618 4.688 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(F)cc4)nc4cc(Cl)ccc34)CC2)cc1 36380164 XONRVXOEJMEUIV-UHFFFAOYSA-N 496.995 4.909 0 1 JJAF COc1ccc([C@@H]2/C=C/CN(C(=O)C3CCCC3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 36388586 VBNRORNFCCVSQY-LXPAECJUSA-N 450.554 4.881 0 1 JJAF O=C(NCCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40895237 RRZMMBYJJHWKDO-AREMUKBSSA-N 469.585 4.799 0 1 JJAF COCCCN(Cc1ccccc1-c1ccc(CN2CCN(C)CC2)cc1)C(=O)Cc1ccccc1 40901048 OHQXAECFYLQFIR-UHFFFAOYSA-N 485.672 4.709 0 1 JJAF CN1CCC(N2CCN(C(=O)c3cccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)c3)CC2)CC1 45192161 JGQCFFOOFNBFPT-UHFFFAOYSA-N 479.628 4.749 0 1 JJAF Cc1cccc2c3c([nH]c12)C1(CCN(Cc2ccccc2)CC1)N[C@@H](C(=O)NCc1ccccc1)C3 45228805 XFWFTGSSOSUICL-HHHXNRCGSA-N 478.640 4.798 0 1 JJAF Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)cc3)c21 49109784 JKZNDGIXWOYVAC-UHFFFAOYSA-N 498.547 4.576 0 1 JJAF COc1ccc(-c2oc3c(O)c(OC)ccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 72180039 JQXNESCGGKGKDD-UHFFFAOYSA-N 480.469 4.785 0 1 JJAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(F)cc2)C1 82140766 PAPDTJVDUMHLIN-IAGOWNOFSA-N 462.525 4.742 0 1 JJAF COc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82179445 WPPFKPDKGQTQJF-QFIPXVFZSA-N 474.584 4.780 0 1 JJAF CC(C)c1nc2c(NCCc3cccc(F)c3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179696 BGFQWAGGZJQKBN-UHFFFAOYSA-N 467.467 4.629 0 1 JJAF Fc1ccc(CCNc2ncnc3c2nc(-c2ccsc2)n3CCN2CCCCC2)cc1 82187255 RRLLSCWQOSBAPU-UHFFFAOYSA-N 450.587 4.834 0 1 JJAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@@H](CC)N3)cc1 82207960 YLLGETXWUUHNLB-QGZVFWFLSA-N 489.403 4.580 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95586031 FJBSXKVLSXQXJV-MOFCITQGSA-N 479.661 4.558 0 1 JJAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3sccc3n2)cc1 100098657 BOCKHNDSVLBIHB-RTBURBONSA-N 458.547 4.765 0 1 JJAF COc1cccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2)c1 100705415 LDQHKHMQHVFNLV-UHFFFAOYSA-N 456.527 4.970 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104266394 PUNVWLQIWQJFIU-FTJBHMTQSA-N 456.675 4.578 0 1 JJAF O=C(Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)ccc2[nH]1)C1CC1 116253143 UNAUQKILZLEBSF-RUZDIDTESA-N 476.895 4.558 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](CO)(Oc5cccc(F)c5)C4)cc23)ccn1 200809904 ILAORNIARQAMBR-KDYSTLNUSA-N 474.536 4.555 0 1 JJAF CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc(Nc3ccc(C#N)cc3Cl)c1F)C2 205029450 SMJQLJGGSGVIGM-GJZGRUSLSA-N 459.909 4.804 0 1 JJAF CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc2c(ccn2-c2ccccc2-c2nn[nH]n2)c1 205508172 TWYVQGJHXXCUGU-UHFFFAOYSA-N 453.550 4.664 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586935425 HGJWRLOEMZWMRI-QFIPXVFZSA-N 467.616 4.915 0 1 JJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(I)cnc(Cl)c2[nH]1 587078760 BAEBORZZPJDVFJ-LLVKDONJSA-N 472.117 4.593 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)[nH]c2c1 587198605 NHKOREZHBXWCEV-UHFFFAOYSA-N 472.611 4.988 0 1 JJAF Nc1ncc(-c2cccc(-c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)c2)cn1 587253697 CUAMYKOEUWPRTI-UHFFFAOYSA-N 450.218 4.930 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Br)cc1)c1cncnc1 587538382 AGNPGLYBIMBFSR-ZJSXRUAMSA-N 475.298 4.850 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1OCC1OCCO1 587539448 INCUIBLHDHLJHH-QPPBQGQZSA-N 499.313 4.609 0 1 JJAF CN(C)C1CCN(C[C@]2(c3c[nH]c4ccccc34)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583765 UOSFIEFHDHFMBD-POURPWNDSA-N 497.595 4.757 0 1 JJAF CS(=O)(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607368 MDEQQFWYHVMJQD-DENIHFKCSA-N 479.337 4.601 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1 587698452 VKCQYEQMZHQFKL-JLCFBVMHSA-N 483.809 4.576 0 1 JJAF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1cccc(Cl)c1 587700742 LZZGAGBOGHSGDU-WIUDPPPLSA-N 478.749 4.836 0 1 JJAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587718841 ONTWYQUKOUHXCD-CFMSYZGJSA-N 460.265 4.541 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc2ccncc2)N1 587758504 XUMFWNRYPSXTLP-FNXXIHLHSA-N 478.406 4.942 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(O)cc1OC(=O)[C@H]2c1ccccc1 587840004 GXUHEWURWCLUAP-KCSLVJNWSA-N 468.322 4.774 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(OCc3cn4ccccc4n3)cc2)N1 962641545 XXTKNKYAZZZNHP-WMZHIEFXSA-N 483.446 4.500 0 1 JJAF CCC[C@H](N1CCCC1)[C@]1(c2ccc3c(c2)OCO3)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760070 CRTJADNWTZXHNQ-GRYUFTJMSA-N 474.523 4.569 0 1 JJAF COC(=O)C[C@]1(Cc2cc(F)c(F)cc2F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959335 RKLCSIQGDKYJGO-QHCPKHFHSA-N 487.440 4.775 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCC(=O)O)c1cccc2ccccc12 963132413 BHNJKSTYYDCVKQ-DFBJGRDBSA-N 482.558 4.651 0 1 JJAF CCOC(=O)[C@H](c1ccccc1)[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192898 PPGVPLVQWZUXQY-LQWHRVPQSA-N 455.860 4.520 0 1 JJAF O=C(C[S@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1 1772603003 KIGKTUUFKXFHLD-DHUJRADRSA-N 496.623 4.580 0 1 JJAF O=S(=O)(Nc1ccc(Nc2ccnc(N3CCCC3)n2)cc1)c1ccc(C(F)(F)F)cc1 1857572640 YEOGFUCCAPJGDX-UHFFFAOYSA-N 463.485 4.640 0 1 JJAF CCN1CCC[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1 1857585265 QSINCKMUFCVCGS-RUZDIDTESA-N 482.628 4.555 0 1 JJAF CCOC(=O)C1=C(C)N=C(SCc2nnc(-c3ccc(OC)cc3)o2)N[C@@H]1c1ccc(F)cc1 1857763476 UCBTWDNRKWVANB-OAQYLSRUSA-N 482.537 4.655 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCCO)C2 2356297298 RKCCJRRGAWXBDI-XEDGMNADSA-N 455.687 4.831 0 1 JJAF COC(=O)[C@H]1C[C@@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OC(C)(C)C 2356838725 MCOZEQPOSVZPID-HOYKHHGWSA-N 494.588 4.714 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4055489 KTKUWWPJVMOJDY-ZCYQVOJMSA-N 467.997 4.684 0 1 JJAF CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)cc21 6718464 KIPJKVFPFLSCTH-UHFFFAOYSA-N 473.549 4.838 0 1 JJAF CC(=O)Nc1ccc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1 13523883 XSCMWJRPAXZEEQ-HSZRJFAPSA-N 483.678 4.674 0 1 JJAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1 13761479 PLFIEKUAKHVMIM-AREMUKBSSA-N 462.523 4.544 0 1 JJAF CCCc1c(OCCOc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O 13834077 KCLLHVKJEQSWFU-UHFFFAOYSA-N 468.502 4.762 0 1 JJAF CCCC[C@]1(CC)CS(=O)(=O)c2ccc([C@H]3CCNC3)cc2[C@@H](c2ccc(F)cc2)[C@H]1O 28526397 XRFXAXTZPNTOEH-QGTUIOLUSA-N 459.627 4.769 0 1 JJAF COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1)C(C)=O 29396933 HBGPRTBJHAWGRL-SANMLTNESA-N 483.612 4.885 0 1 JJAF O=C1C[C@H](C(=O)O)Oc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc21 29414401 VOWXZARNNYCPIL-AREMUKBSSA-N 455.466 4.811 0 1 JJAF COCC[C@@H](C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 35974273 QAOGQNRLWKYNAK-IOASZLSFSA-N 467.374 4.712 0 1 JJAF CN1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1 40972421 BFUXPMGBMKKASW-UHFFFAOYSA-N 459.569 4.633 0 1 JJAF COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@H](C)c4ccccc4)CC(=O)N32)c1 43741653 UOURHJKQAAHHLX-VLOVYFPZSA-N 495.579 4.631 0 1 JJAF biogenic C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 45167640 AQPBSBXSCQWZLE-HXUWFJFHSA-N 453.590 4.719 0 1 JJAF COC1(c2cccc(CS(=O)(=O)Nc3ccccc3OCc3ccccc3)c2)CCOCC1 66078730 HKPIWFACSRKLEV-UHFFFAOYSA-N 467.587 4.860 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCc2ccco2)co1 82071409 ROIROSPKKXCAON-QHCPKHFHSA-N 475.570 4.591 0 1 JJAF CCOC(=O)C1CCN(c2nc(NC[C@H](C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82127018 RYWUQYCPZYWGNV-SFHVURJKSA-N 478.593 4.642 0 1 JJAF O=C(COc1ccccc1)O[C@@H]1CCCC[C@H]1n1cc(CN2CCC(c3ccccc3)CC2)nn1 82150806 IONQZMBQFUXKJS-KAYWLYCHSA-N 474.605 4.764 0 1 JJAF COc1cc(-c2nc(NC[C@H]3CCCO3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82166966 FHFILFMRBACRPW-MRXNPFEDSA-N 456.568 4.501 0 1 JJAF Cc1c(F)ccc(F)c1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2cnccn2)CC1 84634315 KGNAWPVJZNGKBT-UHFFFAOYSA-N 451.521 4.766 0 1 JJAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95675855 UESSXGKYQCVSOE-XJABCFGWSA-N 496.439 4.753 0 1 JJAF COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3c4ccccc4nc-3c2O)cc1 100705437 VQBOBSLYMOETJB-UHFFFAOYSA-N 484.581 4.691 0 1 JJAF Cc1ccc(C)c(-n2nc(C(=O)N[C@H](CC(=O)O)c3ccc(-c4ccccc4)cc3)cc2O)c1 101564314 CWZMKQPKQPXFEJ-JOCHJYFZSA-N 455.514 4.808 0 1 JJAF CCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242248 WERQRDFKILOXSK-SZPZYZBQSA-N 452.647 4.888 0 1 JJAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc(Br)c1O 104082909 OKDTZQPGQIONCD-JLTOFOAXSA-N 492.366 4.694 0 1 JJAF Cc1cccc(-c2[nH]c(CNc3ccccc3Br)nc2-c2ccc3ncnn3c2)n1 113391507 SJOMJTKWXZEYKX-UHFFFAOYSA-N 460.339 4.864 0 1 JJAF COc1cc2c(Nc3cccc(Br)c3Cl)ncnc2cc1OC[C@@H]1CN(C)CCO1 115598865 IHALJECVDZIKBK-ZDUSSCGKSA-N 493.789 4.507 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1cnc(C)s1)CC2 144112970 FDRVZDUWNRXVAB-UHFFFAOYSA-N 470.522 4.588 0 1 JJAF COc1cccc([C@H](C)CC(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)n1 144262522 RIYGMTIOBGEVFX-QGZVFWFLSA-N 492.547 4.611 0 1 JJAF CC1=C[C@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 169305914 DNNHVBUQDMNFSK-GNNCWXLZSA-N 452.407 4.664 0 1 JJAF CC(C)(C)OC(=O)N1N=N[C@@H]2[C@@H]3O[C@H](CC3(OCc3ccccc3)OCc3ccccc3)[C@@H]21 254194401 YORGOOPBWMDNPQ-MLNNCEHLSA-N 451.523 4.643 0 1 JJAF CN(Cc1nc2c(Br)ccc(Br)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929618 WVWQYATURXMUTF-UHFFFAOYSA-N 493.608 4.562 0 1 JJAF COc1cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2cc1OC 586956750 UMZJVRZVMDOZMD-UHFFFAOYSA-N 469.950 4.652 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)ncc3[nH]2)C[C@@H](C)O1 586968341 MZBPPTBOXDJUDJ-CHWSQXEVSA-N 485.411 4.570 0 1 JJAF CC(C)CCOc1ccc(Br)cc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586980798 ANJUNSCFRYKAOO-UHFFFAOYSA-N 466.401 4.668 0 1 JJAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)CC[C@H]2CN1C(=O)OC 587098371 UCJVBASPNCXECO-BUKVSMQUSA-N 484.552 4.804 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239274 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460.525 4.849 0 1 JJAF COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3ccccc3)n2)c1 73170056 YFMIENWRRLJIBZ-UHFFFAOYSA-N 485.573 4.762 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95702407 UVWKNTLWVZHJSY-MSLUGGNCSA-N 485.628 4.604 0 1 JJAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)c1 95877030 CREOWEDUZDMJSE-JCYYIGJDSA-N 474.576 4.566 0 1 JJAF O=c1c2ccccc2nc(SCc2nnc(S)n2Cc2ccccc2)n1CCc1ccccc1 98085438 WKBUFLRNDVYWBO-UHFFFAOYSA-N 485.638 4.860 0 1 JJAF CN(Cc1cccc([C@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)CCCF 114734820 PGAACESYQNEENM-QFIPXVFZSA-N 453.023 4.625 0 1 JJAF C/C=C/CCCCC(=O)[C@@H](C)C(=O)N1CC[C@H]2[C@@H]3O[C@H](C)[C@@H](C)c4c(C)c(O)c(C(=O)O)c(c43)O[C@H]21 136256457 SUQZYGYUFVUJGV-DHAHKOTKSA-N 499.604 4.871 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CC(F)(F)c5ccccc5)C4)cc23)ccn1 147762586 LKXVHUYLFCDJCX-JOCHJYFZSA-N 475.543 4.920 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CC[C@H]5CC[C@@H]4N5Cc4ccccc4F)cc23)ccn1 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COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587449141 AICOWESOGAAPIQ-IGBNWMJKSA-N 468.505 4.793 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c1)CC2=O 587474260 DMIHJNKQUAGNLE-QFIPXVFZSA-N 455.555 4.820 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)nc1 587594678 NONCPKLSVIFUBI-FIBWVYCGSA-N 493.563 4.812 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607959 JLHORBDDTHASAC-KCWPFWIISA-N 454.434 4.701 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)cc1 587614600 DAHQURKSKSHFFQ-JPZGVGIDSA-N 480.472 4.961 0 1 JJAF COc1ccccc1[C@]1(CC(=O)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587707934 YMENSCDELJYAEV-WYRIXSBYSA-N 460.265 4.896 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587718778 JNYPAOJFEBAUTG-LADRHHBVSA-N 490.291 4.745 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)N1 587764631 GKBFIFYJVDJYNK-MYYSRTQBSA-N 470.386 4.789 0 1 JJAF COCOc1ccccc1[C@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587776328 WPDSQNBEAXBEOY-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF c1ccc2c(c1)[nH]c1c(CNCCOCCNCc3nccc4c3[nH]c3ccccc34)nccc12 653850707 WDHKEZFKECOBDN-UHFFFAOYSA-N 464.573 4.642 0 1 JJAF COc1cc(Cl)cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1OC(C)C 962699489 OPKUDOPAOYQTPE-FUHWJXTLSA-N 461.839 4.982 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1c(C)[nH]c(C(=O)O)c1C(C)C)N(C(=O)c1ccccc1N)CC2 963142954 QKZASXMYPBGNCH-MUUNZHRXSA-N 491.588 4.706 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(CN2CCC3(CC2)OCCO3)c1)C1CCC1 963606577 IILVTULCMOUCJK-URAOTHONSA-N 492.660 4.621 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1=CCC(=O)N=C1 1772606332 XJTVRXYTOLNCDQ-XXBNENTESA-N 489.567 4.580 0 1 JJAF Brc1ccccc1C[n+]1cn(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc21 1772617252 DIBZNGYPRUQJQV-UHFFFAOYSA-N 462.367 4.658 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)cc3n2)cc1Cl 1857588665 OFOGWMDWOSKKAX-FQEVSTJZSA-N 489.963 4.662 0 1 JJAF Cc1cc(C)c(CNc2nc(-c3cccc(N4CCOCC4)c3)nc3c2ncn3C2CCCC2)c(O)n1 1857592211 YIBTYUZYPOIUIC-UHFFFAOYSA-N 499.619 4.775 0 1 JJAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 2356500181 QXNQZDXCXYSMPX-UQRNWHJPSA-N 490.725 4.650 0 1 JJAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356626236 PNTPDGTTXNRVPQ-WMWMZBFKSA-N 480.645 4.862 0 1 JJAF Cc1nnc(N2CCC[C@@H](C(=O)Nc3cc(F)ccc3F)C2)c2nn(-c3ccccc3)c(C)c12 8594732 HOPNSXHEAQCPEH-QGZVFWFLSA-N 462.504 4.566 0 3 JJAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O 95568671 PCXPWBBQLPORDX-OSPHWJPCSA-N 481.420 4.876 0 3 JJAF C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 776085 SYEADENQGQYPIR-KKSFZXQISA-N 463.544 4.777 0 1 JJAF COCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc(Br)ccc1F 2482005 HNHSEJUIOJYEJA-UHFFFAOYSA-N 453.695 4.940 0 1 JJAF COc1cc(N2C(=O)c3ccc(Nc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1 3815929 VLXYEPPEMAMNJR-UHFFFAOYSA-N 457.530 4.714 0 1 JJAF CCN(CC)CCCNc1cc(C)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964595 SBCYYARRPMFCGH-UHFFFAOYSA-N 473.639 4.517 0 1 JJAF O[C@](Cn1cncn1)(c1ccc(Cl)cc1)[C@@](O)(Cc1ccc(Cl)cc1)c1ccc(F)cc1 26007613 ZGNSDERFLLYPCZ-DNQXCXABSA-N 472.347 4.742 0 1 JJAF CCN(CC)CCN1C(=O)[C@@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734948 TYLZCCFVRQZFJF-GOTSBHOMSA-N 477.026 4.802 0 1 JJAF O=C1Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@H]2c1cccc(O)c1 31909202 KGEBEOHZPNIDOO-MPQXQVKGSA-N 496.471 4.724 0 1 JJAF Cc1noc(C)c1CN1Cc2ccccc2OC2(CCN(Cc3c[nH]c4cnccc34)CC2)C1 45302196 OSFZGYJRURPONN-UHFFFAOYSA-N 457.578 4.597 0 1 JJAF C=CS(=O)(=O)C1=C[C@@H](OC)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 49036866 NPQLFHMBMXACAQ-RSXGOPAZSA-N 462.567 4.809 0 1 JJAF COC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1 71277224 REVVEZOXOUZNSG-UHFFFAOYSA-N 474.439 4.501 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)NCc3ccco3)C(C)C)co2)cc1 82069951 LRLYTTZYUDBFQO-HSZRJFAPSA-N 467.566 4.965 0 1 JJAF CCCCCc1nc(-c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccc(F)cc2)oc1C 82164487 LDHMGQVDGPFGMK-UHFFFAOYSA-N 451.546 4.647 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82200337 PQSLTSISPUEVEA-UPVQGACJSA-N 493.579 4.548 0 1 JJAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@H](CC)N3)cc1 82207963 YLLGETXWUUHNLB-KRWDZBQOSA-N 489.403 4.580 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCCOCCCC 82213567 ACNNOKWSJHEVIZ-UDRXNJQLSA-N 472.670 4.759 0 1 JJAF COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(Cl)c4)n[nH]c3cc2O)cc1OC 84729088 CJJQNNCGKPPNJL-UHFFFAOYSA-N 465.937 4.802 0 1 JJAF CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1 95576816 QJBQEWSNFBPJMQ-UHFFFAOYSA-N 451.032 4.533 0 1 JJAF Cc1cc(Cc2ccc(C(F)(F)F)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1 96271791 DBOOXURLCXBHOK-UHFFFAOYSA-N 480.284 4.563 0 1 JJAF O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1 96271884 YEAMBSPSKUHTDZ-UHFFFAOYSA-N 457.063 4.813 0 1 JJAF Cn1c(=O)n(C2CCN(CC(F)(F)F)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21 118529431 KSWOHKLTWOQFCL-UHFFFAOYSA-N 492.505 4.698 0 1 JJAF Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(NC4CCC(F)(F)CC4)n3n1)CCCC2 118907449 SEOKYZYQMLCASL-UHFFFAOYSA-N 467.568 4.964 0 1 JJAF CN1CCC[C@H]1c1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1 146303135 NVUXWUCJCGCUQO-SFHVURJKSA-N 469.387 4.574 0 1 JJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(Cl)cc1)CC(C)(C)O2 169340017 TVBSXALRQFUNRY-QGZVFWFLSA-N 454.017 4.690 0 1 JJAF CC(C)(C)c1[nH]nc2c1[C@@H](c1ccccc1S(C)(=O)=O)N(c1ccc(-c3ccon3)cc1)C2=O 169696863 YCKZWNVBHPDDDZ-JOCHJYFZSA-N 476.558 4.516 0 1 JJAF Cn1nc2c(c1-c1ccccc1I)-c1nc(Nc3ccccc3)ncc1CC2 169702241 IEVVZXKAVGPORX-UHFFFAOYSA-N 479.325 4.991 0 1 JJAF O=C(CCc1ccccc1)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 169702792 BDGBWCYCOCDPEM-SANMLTNESA-N 457.526 4.960 0 1 JJAF Cc1cc(C)nc(NC(=S)N2C[C@@H]3CN(c4ncc(C(F)(F)F)cc4Cl)C[C@@H]3C2)c1 198797320 IMIKHHCGVQPNRR-OKILXGFUSA-N 455.937 4.531 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]21CO1)OC(C)=O 253698818 HFNANQHCAJVQDV-KNLNATDKSA-N 464.599 4.722 0 1 JJAF Cc1c(Br)cnc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc12 586967578 BDEAQCBDVUPPDF-BETUJISGSA-N 499.438 4.878 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@H]1[C@@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586988167 MLPHQNNGDZFUJI-PXNSSMCTSA-N 472.541 4.818 0 1 JJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(I)cc3[nH]2)cs1 587018805 ARCBFROGGGPKOF-UHFFFAOYSA-N 475.315 4.859 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c12 587114800 HZQMEQOTAINPRL-UHFFFAOYSA-N 465.023 4.867 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)nc2c1 587240856 PWJPALNXLGAFSP-UHFFFAOYSA-N 462.300 4.832 0 1 JJAF Nc1cccc2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341091 XVDIMKJZPPQRGU-LSYYVWMOSA-N 451.453 4.961 0 1 JJAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347713 MKTPBHHSQLJIAX-JYFHCDHNSA-N 454.494 4.732 0 1 JJAF COC(=O)c1cccc(OCCOc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)c1 587400198 OTQKXAURWZZJAO-MHZLTWQESA-N 461.514 4.702 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(c1sc(Cc4ccc(OC)c(OC)c4)nc1C)[C@@H](C2)C3=O 587449052 DKIVDJDZRCEDRY-SSOJOUAXSA-N 451.544 4.731 0 1 JJAF COC(=O)C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539996 GPLVMYDZUJDCCJ-OFNKIYASSA-N 469.287 4.575 0 1 JJAF COC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587620166 ADFSAGIVAWBKNF-UHFFFAOYSA-N 463.129 4.952 0 1 JJAF O=C(Cn1nc(C(F)F)cc1C1CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655853 RUERIIXOULHUAZ-UHFFFAOYSA-N 456.399 4.694 0 1 JJAF Cc1cc2c(cc1Cl)C(=O)[C@H]([C@@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)O2 587701505 UURNNYMRBZZKSK-WBDLMLRWSA-N 452.707 4.543 0 1 JJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587797420 WWOSTBQXJFEYNP-YIILKADPSA-N 450.348 4.932 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)s2)N[C@H](C)Cc2ccc(F)c(Br)c21 587847249 JXJDKKCOKFDXNP-VVVCHXIZSA-N 477.193 4.753 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(S(C)(=O)=O)cc2)N1 587850364 POCKEAAUQPAECA-NPMXOYFQSA-N 474.395 4.818 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(F)c(F)c3[nH]2)cc1 587954017 YYLHKPCVIWRBOQ-VXKWHMMOSA-N 494.450 4.666 0 1 JJAF COc1ccc(C[C@@H]2c3sccc3CCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC 653795648 NJYHNIZFNQPUOG-JOCHJYFZSA-N 474.586 4.637 0 1 JJAF COc1ccc2c(c1)OC(c1ccc(O)cc1)=C[C@@]21c2c(ccc(OC)c2OC)C[C@H](C)N1C 962630689 OBVFRPNQINRDHJ-HPGBDJQBSA-N 459.542 4.972 0 1 JJAF NC(=O)N1CCc2sccc2[C@]1(Cc1ccc(F)cc1)c1ccccc1I 962703800 FRNCFNPBPMXTTC-NRFANRHFSA-N 492.357 4.915 0 1 JJAF Cc1ccc([C@@]2(c3ccccc3Br)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1F 962923181 QEKGTJDOQWXAPN-REWPJTCUSA-N 458.302 4.927 0 1 JJAF C[C@]1(c2ccc(Oc3ccc(Cl)cc3Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226904 YLAQMPWNSNBGJC-RLSLOFABSA-N 497.382 4.530 0 1 JJAF O=C(NN1C(=O)CCS[C@H]1c1ccc(Cl)cc1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772637822 ATTSQJTYSPTDLN-FQEVSTJZSA-N 481.883 4.509 0 1 JJAF COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1 1857765017 SCQDBUIFOICEKC-FQEVSTJZSA-N 457.317 4.647 0 1 JJAF O=C1[C@H]2C[C@@H](CN2Cc2cccnc2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356302019 JYNHVCSWFPENGU-RBBKRZOGSA-N 469.463 4.549 0 1 JJAF CC(=O)O[C@@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356773748 HQJSCXYJQVACQR-DTADKUMDSA-N 473.698 4.908 0 1 JJAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@@H](CC5=CN[C](N)C=C5)CC5(CCCC5)C4)(C[C@](N)(CCO)[C@H]31)O2 2356841601 RYGWJNRDBULDAD-IMUBLTKOSA-N 468.706 4.662 0 1 JJAF CC(C)CC[C@@H]1C[C@H](CC2=CN[C](N)C=C2)C[C@H]([C@]23CC[C@H](C(C)(C)O2)[C@@](N)(CCO)C3)C1 2356842439 AZSYMRAJUWRHCN-CIXOJDCVSA-N 458.711 4.764 0 1 JJAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1cccc2ccccc12 72137492 WIJOKHDKODQEDL-QQMCDRLVSA-N 482.584 4.680 0 3 JJAF COc1cccc(CC(=O)Nc2c(C(=O)N3CCN(c4ccccc4)CC3)oc3ccccc23)c1 8587682 XYSBBHYTCJDBTB-UHFFFAOYSA-N 469.541 4.585 0 1 JJAF COc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 13531225 WTJYDHGHZDHLQW-UHFFFAOYSA-N 479.646 4.740 0 1 JJAF CC1(C)Oc2[nH]c3ccccc3c(=O)c2[C@H]2C[C@]3(C)C[C@@H](c4c(c5ccccc5[nH]c4=O)O3)[C@H]21 15252883 PDTPVSFGTXWHTM-HYLQIOAKSA-N 454.526 4.969 0 1 JJAF biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccc(Cl)c3)CC(=O)N12 15953995 IXKZXRVBXYMGOK-KCWPFWIISA-N 485.971 4.715 0 1 JJAF biogenic COc1ccccc1CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Cl)c2)C1=O 15955418 DSGSFKYGYYRDJM-YIXXDRMTSA-N 485.971 4.715 0 1 JJAF biogenic O=C(CCCN1CCN(CC(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 22940098 GHARLGUMQHLHLN-PMERELPUSA-N 499.680 4.779 0 1 JJAF 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(CCCC(=O)O)C(=O)CCl 26980718 QETVJZPJOLUZKT-MJHCHVAESA-N 481.004 4.652 0 1 JJAF COc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1 29127601 SNDVIPNTBBQYTB-DEOSSOPVSA-N 468.557 4.801 0 1 JJAF CN(CCn1c(N)nc2cc(Cl)c(Cl)cc21)CCn1c(N)nc2cc(Cl)c(Cl)cc21 29404177 AFUVRMNIAGNYIB-UHFFFAOYSA-N 487.222 4.796 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29548209 MQMOPIXUVQPEKN-PUAOIOHZSA-N 482.918 4.583 0 1 JJAF CCCCc1nc2ccc([C@@H](C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 34014707 KDLNJNMOANMIEJ-GOSISDBHSA-N 480.572 4.688 0 1 JJAF O=C(Nc1ccccc1F)N1CCN(Cc2ccc(Br)c(Br)c2)CC1 35850423 HPEPWIHQQBRJLK-UHFFFAOYSA-N 471.168 4.700 0 1 JJAF COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1 40848541 YJSNRRWHVBEGIG-DMZKTXOQSA-N 466.386 4.985 0 1 JJAF CC(C)[C@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 45259872 AKLNTCAMXUXWIN-NBJYBMASSA-N 452.407 4.808 0 1 JJAF CCn1c(CN2C(=O)COc3ccc(Br)cc32)nnc1SCc1ccc(Cl)cc1 71318224 AVJUEPCJRQAQLY-UHFFFAOYSA-N 493.814 4.932 0 1 JJAF FC(F)(F)c1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1 84602201 MIQLGALOHDCCLT-UHFFFAOYSA-N 473.524 4.998 0 1 JJAF Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cncnc1)c1cccc(F)c1 95575915 BADDTZMYTRSXRJ-SANMLTNESA-N 460.553 4.690 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(F)c1 95678689 ZIZYGTWNPVBARE-DKGMKSHISA-N 490.619 4.983 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cc4ccccc4o3)cnc2O[C@H]1CN(C)Cc1ccccc1 95836511 PVAHRYOIWRPFRA-GTNJKRJXSA-N 499.611 4.847 0 1 JJAF COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(C)=O)c2)cc1 96906923 DGOOKQPENAULOA-VWLOTQADSA-N 475.541 4.734 0 1 JJAF NCCO[P@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 102190962 MUJGIVXHPSNEKN-XQLIIZMISA-N 487.618 4.505 0 1 JJAF COc1cc2occc2c(OC)c1-c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1 103240052 DHBNTPNLOIHYEH-UHFFFAOYSA-N 475.526 4.617 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H]4CCCN4C(C)C)cc3)oc2c1 139619071 BHWCYYVRWYIONW-GHTZIAJQSA-N 460.578 4.997 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@H](NCC)CC2 142906786 WOLNVEOWZCLXBK-ILBGXUMGSA-N 463.087 4.853 0 1 JJAF CCn1cc(C(=O)NCc2ccc([S@](C)(=O)=NC#N)cc2)c(=O)c(-c2cccc(C(F)F)c2)c1C 148773687 ZALWVUVZOXXWDZ-DHUJRADRSA-N 498.555 4.649 0 1 JJAF COc1cccc([C@@H]2NC(=O)C[C@H]3C[C@H](C)[C@H](c4cccc(OC)c4)N3C(=O)/C=C/C[C@@H]2C)c1 169341447 PQYBFEBEHIYHIZ-GOKFFAHGSA-N 462.590 4.826 0 1 JJAF C/C1=C/CC/C=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O 169369530 MVIPGYRWGVEDHK-KOXCDYQNSA-N 475.651 4.796 0 1 JJAF CNc1nc(Nc2ccc(C(=O)NC3CCC(F)(F)CC3)cc2OC)ncc1C(F)(F)F 169705184 UCGUPLVBLIDDAG-UHFFFAOYSA-N 459.419 4.597 0 1 JJAF Cc1c(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)cnn1C 169710597 HXEOPVBFWPCSNC-NRFANRHFSA-N 496.614 4.522 0 1 JJAF COc1cc(OC)cc(N(CCCNC(C)(C)CF)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204159720 SXYFYNVZTYNDKV-UHFFFAOYSA-N 492.599 4.913 0 1 JJAF Cc1oc(-c2ccccc2Cl)nc1CN1CCC(C(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)CC1 204755668 LPTUJFBTTYWJKE-BGYRXZFFSA-N 487.088 5.000 0 1 JJAF CC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2Cc2ccc(F)cc2F)C1 204890840 MDJCEMJPZUIZBR-UHFFFAOYSA-N 451.395 4.680 0 1 JJAF Oc1ccc([C@H]2[C@@H]3c4cc(O)cc(O)c4[C@H]2c2cc(O)cc(O)c2[C@H]3c2ccc(O)cc2O)cc1 238771207 GNSJZCNHHBQAHE-BVCVKUKASA-N 470.477 4.784 0 1 JJAF Cc1cc(O)c2c(c1)Cc1ccc([C@H]3c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O 299821281 CECFRXAAINWUNH-RUZDIDTESA-N 478.500 4.986 0 1 JJAF CCCOc1cc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c2cc1Br 586941802 WXKIQCTUTGSHMP-CSKARUKUSA-N 464.385 4.513 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccnc(Cl)c4Br)[nH]c3c2)cc1 586978931 CUKVPDSLBVHMTA-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF CCOC(=O)[C@H]1C(=O)Cc2nc3ccc(O)c4c3c(c2[C@H]1c1ccccc1)-c1ccccc1C4=O 586989791 QSHHOCKCXJFVJA-AMGIVPHBSA-N 463.489 4.588 0 1 JJAF Cc1nc(C2CC2)sc1-c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 587012814 VCCNJINHNIMPSM-UHFFFAOYSA-N 497.563 4.844 0 1 JJAF COC(=O)c1cc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2c(F)c1Nc1ccccc1 587044318 ZUBHOSSUEGPRQV-INIZCTEOSA-N 456.543 4.852 0 1 JJAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc5ncccc5c4[nH]2)cn3C2CC2)C1 587172293 FDICLLRMQMAZIM-MRXNPFEDSA-N 482.563 4.885 0 1 JJAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587231746 PRJRMHOSPDHRAD-CVEARBPZSA-N 466.420 4.787 0 1 JJAF NC1CCN(CC[C@]2(c3ccc(Cl)nc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587336599 YYOKYPQARSZGII-XNMGPUDCSA-N 495.982 4.647 0 1 JJAF COC(=O)c1ccc(OCCCOc2cccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1 587442664 RQMNBLSMKKDEKG-YIXXDRMTSA-N 474.509 4.818 0 1 JJAF COc1cc(C)ccc1OCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587564561 LBKFLTDBECIWGJ-UHFFFAOYSA-N 457.939 4.913 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610922 RFVVHXSWBPCHNT-IRPSRAIASA-N 496.471 4.767 0 1 JJAF COC(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715211 XGXDYKRNXYFHON-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CSc1nncn1C 587843759 JIBUGMVKIWKRCQ-MCMMXHMISA-N 491.430 4.815 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587853207 LNURVCYRCTUSQE-ZAMGYDSWSA-N 486.410 4.720 0 1 JJAF Cc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1C 653859673 MLEOJPRDTWAFMZ-IONQDRQYSA-N 469.647 4.716 0 1 JJAF CC(C)(C)OC(=O)N1CCc2ccc([C@H]3N[C@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)cc21 962628794 HPXFYTRRRSSKJX-OXJNMPFZSA-N 478.467 4.571 0 1 JJAF CCOC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C[C@]12NCCc1cccc(-c3ccccc3)c12 962666445 JQBCYNPDKBDKFG-WUFINQPMSA-N 464.606 4.905 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CC2OCCO2)(c2ccc(Cl)c(Cl)c2)N1 962705264 VLDPTEBFXCCPQK-PXNSSMCTSA-N 494.268 4.757 0 1 JJAF Fc1cccc([C@@]2(CC3OCCO3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1F 962949651 CREDZJPKSBMJIY-QHCPKHFHSA-N 469.450 4.642 0 1 JJAF c1cncc(CN2CCc3sccc3[C@H]2c2ccccc2OCCCCN2CCOCC2)c1 962997268 LEACJLXVQRXSGM-HHHXNRCGSA-N 463.647 4.782 0 1 JJAF COC(=O)C[C@]1(c2ccc(C)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963841071 GQCVKZOSSHQCBY-ZBLYBZFDSA-N 467.562 4.747 0 1 JJAF N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4cc(F)cc(F)c4)cs3)cc2)no1 1772584832 VXMZENXAJHYLAG-SFHVURJKSA-N 481.532 4.782 0 1 JJAF CON(C)C(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)OC(C)(C)C)CC4)ncnc23)cc1 1772586412 XAAFVXDKUWFQFI-UHFFFAOYSA-N 498.605 4.770 0 1 JJAF O=c1ccc2ccc(OC[C@H](O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)cc2o1 1857569104 OPCBPDSWTOHJFH-NRFANRHFSA-N 483.549 4.844 0 1 JJAF CCN(CC)CCNC(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857638147 MKEADHZXHJTRHV-WJKTWGCYSA-N 468.638 4.985 0 1 JJAF CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 1857649030 PGXKVCTXUZHTHO-TUSQITKMSA-N 490.696 4.922 0 1 JJAF COc1cccc2c1[C@H](Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2 1857770709 GXHWXOVAFMKAQV-INIZCTEOSA-N 454.456 4.878 0 1 JJAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356298692 UQZFOOOPVCMJNK-YCXSIPJTSA-N 455.687 4.831 0 1 JJAF CC(C)(O)[C@H](O)[C@@H]1O[C@H](O)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356311743 NHYIETFMKIFXQL-WCLVXKJISA-N 490.725 4.808 0 1 JJAF CCC1=C(C)[C@H](O)[C@@H](Cc2c(O)c(C(C)=O)c(O)c3c2O[C@@](C)(CCC=C(C)C)CC3)C(=O)O1 2356436479 MVEOJJOXZDTJPY-SWGGMNADSA-N 472.578 4.891 0 1 JJAF CCO[C@@H]1c2cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@H]1OC3=O 2356664364 SBHATRVGOYTCHO-LKTOMVFGSA-N 458.551 4.741 0 1 JJAF CC(=O)O[C@@H]1C=C[C@H](C)C[C@H](C)CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]321 2356696995 DCDYEIICKCUNNP-ULEXQLKTSA-N 477.645 4.625 0 1 JJAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356801074 RHTMEKROAPLRNA-CZPOJVLKSA-N 474.726 4.795 0 1 JJAF CC(C)[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O 2356856005 RVPFAKQTPDHESL-GDDCSELISA-N 491.713 4.619 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2CC=C3[C@@H]4CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@]4(O)CC[C@]32C)OC1=O 2356871364 XZYMFAZTSSWKHD-NGNNJJMJSA-N 484.633 4.641 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4081673 GICJAGOPEXUXJM-ARNLJNQMSA-N 464.949 4.680 0 1 JJAF CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 26379681 HFJMMMQACHPLEQ-PLQXJYEYSA-N 465.594 4.980 0 1 JJAF O=C(COc1ccc(C(=O)O)cc1)COc1ccc([S@](=O)CCCCCc2ccccc2)cc1 27189511 BMCKVLRNONFNRE-UMSFTDKQSA-N 480.582 4.932 0 1 JJAF C[C@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@@H](C)O)c3)[C@H]3[C@H](CCCCCO)SC[C@@H]32)c1 28768719 YAVVBUPIJGQGPK-SMYQMEHISA-N 498.689 4.636 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I 28769237 IFHWCFRFKGCQMZ-PPPDQUMCSA-N 453.364 4.868 0 1 JJAF COc1cc(Nc2ncc3c(C)nc(-c4ccccc4Br)n3n2)cc(OC)c1OC 40423068 UNCFEUIRUGJPNL-UHFFFAOYSA-N 470.327 4.632 0 1 JJAF C[S@](=O)(=NC#N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 59278283 NMFMUVTUDVWOOC-JGCGQSQUSA-N 488.356 4.831 0 1 JJAF O=C(O)c1ccc(-c2ccc(OCCCO)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)cc1 64491823 RDBKCAHWKXXXFJ-UHFFFAOYSA-N 491.437 4.901 0 1 JJAF O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCOCC4)c3c2)cnc1Cl)c1ccc(F)cc1 66156936 RTARVPHTCQRSDW-UHFFFAOYSA-N 498.967 4.727 0 1 JJAF in-vivo CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCCc3ccccc3)ncnc21 82179810 GQSHSHVPXQRPFB-QFIPXVFZSA-N 456.594 4.728 0 1 JJAF CCN(CC1[C@@H]2COC[C@H]12)c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12 96172628 RIOQPDBKEDIREW-AYHJJNSGSA-N 469.607 4.685 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1F 103201727 DZYILVYHPRZSDH-QHCPKHFHSA-N 482.581 4.837 0 1 JJAF O=S(=O)(c1ccc(-c2nnn[nH]2)cc1)N(CCCC(F)(F)F)c1cc2ccccc2s1 115229896 CCESPKHBZAMBSD-UHFFFAOYSA-N 467.498 4.619 0 1 JJAF CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)c(C)cc43)CC2)nc1 204217295 RXMLBSJNPKLEMT-UHFFFAOYSA-N 475.618 4.609 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(F)c(F)c1 210630529 HQYVEXDHPHHBMO-UHFFFAOYSA-N 455.549 4.878 0 1 JJAF Cn1cc(N2C(=O)c3nn(C4CC4)c(C(F)(F)F)c3[C@H]2c2ccc(Cl)cc2)cc(Cl)c1=O 220420732 CPMTVMSTJKIGJI-QGZVFWFLSA-N 483.277 4.992 0 1 JJAF CN[C@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1 220650042 GHHVKXZDCNGTPN-HXUWFJFHSA-N 473.417 4.675 0 1 JJAF CCC/C=C\C=C\C=C\C(=O)O[C@H]1C(C)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@@H](O)[C@]13O)[C@@H](C)C[C@H]1[C@@H]2C1(C)C 255281708 XRKKWQJXMDOLJE-DLQNVNIGSA-N 480.645 4.862 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1 299876190 FFMWCPVICRDBPM-IDWNBMJJSA-N 483.561 4.643 0 1 JJAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccc(C)cc2)S3)cc(OC)c1OC 473172839 ZAZAFXNISMZZAM-NZQKXSOJSA-N 492.557 4.514 0 1 JJAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 586951640 SHUHEBRTCJJJSS-UHFFFAOYSA-N 478.265 4.591 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 586956369 ILPKDXMKMANRCM-UHFFFAOYSA-N 475.357 4.692 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc([C@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)cc1 587203787 UFKLEOFDDOPDOI-QFIPXVFZSA-N 489.484 4.584 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc4c(c3)OCCOCCOCCOCCO4)nc3cccc1c23 587209981 ZGTKNGHARMEJQE-UHFFFAOYSA-N 497.547 4.934 0 1 JJAF COc1cc([C@@]2(Cc3nc4ccccc4n3C)CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC 587389790 JUQOKOTYHUQZDC-NDEPHWFRSA-N 487.556 4.593 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)[C@H](c1ccc(OC)c(OC)c1)O2 587407085 AGDWQIQUWBNAFP-WUFINQPMSA-N 473.525 4.877 0 1 JJAF COC1=COC(Cn2c(=O)oc3ccc(Cl)cc32)=C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502672 SJICQJCPAVZFFB-SANMLTNESA-N 479.916 4.933 0 1 JJAF O=C(O)c1cc(C(=O)O)c([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C(=O)O 587528584 CHFVKZYXMZAHNF-MUUNZHRXSA-N 486.476 4.569 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571016 KMKSYTKBBGBYFE-QRJOEMBSSA-N 476.529 4.501 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575191 DDANILQKIQTWEI-CUBQBAPOSA-N 470.525 4.609 0 1 JJAF O=C(O)Cn1cc([C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587576983 LJWDPPJQHXTLJU-IGKIAQTJSA-N 455.466 4.699 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Cl)cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587695160 IGHINIOUTPDQKB-WVDJIFEKSA-N 451.723 4.674 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846192 HDGXJWBSGKCXHQ-FKIZINRSSA-N 454.361 4.907 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2ccc(Br)cc2)n1 587869444 KDBIKABTHPKJLP-UHFFFAOYSA-N 485.313 4.772 0 1 JJAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)c(Cl)c2)CC1 621471767 VPTSYKUCUHYHHN-WKILWMFISA-N 485.795 4.648 0 1 JJAF COc1ccc([C@]2([C@H]3CCC[C@H]3C(=O)O)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962695822 FRHJYGLMHDJPIF-VRISIKLKSA-N 455.595 4.942 0 1 JJAF Cc1ccc(-n2nc(C)c([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2O)cc1 962963158 XPMWFGLNWFLCJX-QFIPXVFZSA-N 457.496 4.954 0 1 JJAF COc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccc1OCC(=O)c1ccccc1Cl 963037819 WDQYZZOLNSWNTM-CBZJRKILSA-N 476.960 4.753 0 1 JJAF CC(C)(C)OC(=O)COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188391 MLYDVFSPASMVBW-OXJNMPFZSA-N 485.886 4.768 0 1 JJAF Cc1cc([C@@H](C)Oc2cc(C(N)=O)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)on1 1772588449 SEZDGLUDXJWJPX-OAHLLOKOSA-N 494.577 4.576 0 1 JJAF CC(C)/C=C/C(=O)N1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1 1857545717 ATTGJDNTVNTOPY-LTBGGZCWSA-N 482.709 4.809 0 1 JJAF O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4cccc(Cl)c4)c23)C1 1857608025 BVJSYGMPYOOWFS-UHFFFAOYSA-N 463.009 4.897 0 1 JJAF COc1ccc2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(C(=O)c3ccccc3)[nH]c2c1 1857618662 PHXCQSMFIWLFBS-UHFFFAOYSA-N 460.486 4.686 0 1 JJAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCNS(C)(=O)=O)[C@@H]2[C@@H]1O 1857748584 OPAMYFOFQBWJGY-FJCJRPSXSA-N 483.759 4.579 0 1 JJAF O=C(NCCCn1cc(-c2ccccc2)nn1)c1ccc(-c2ccc(Br)cc2)o1 2178320203 PEAJUCYXVOTUGM-UHFFFAOYSA-N 451.324 4.788 0 1 JJAF O=C(O)CCC=CCC[C@@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 2356745177 IOFUFYLETVNNRF-ONDZYYNLSA-N 477.601 4.730 0 1 JJAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356759341 GYCZCCHABRSISQ-SMIHKQSGSA-N 450.627 4.639 0 1 JJAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)CCO4)on2)c(C)c1 61896084 FCYWKDUOFXTFPX-QFIPXVFZSA-N 461.518 4.546 0 3 JJAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95570497 ZYUAJIZJWFLNII-IZVMNLJQSA-N 499.696 4.812 0 3 JJAF CCOc1ccc(-c2cc3n(Cc4ccccc4)c4c(c(=O)n3n2)CN(C2CCCCC2)C4=O)cc1 1915285 DWFXYQXQAXJXMG-UHFFFAOYSA-N 482.584 4.899 0 1 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4207999 YLWTYJRNULDKMW-MJRZITLZSA-N 497.792 4.857 0 1 JJAF O=C(Oc1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 10040823 DLAJWQKQRQXWDD-WXGGYGAESA-N 465.549 4.901 0 1 JJAF N=C(N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1 13527428 COQVFDLYAJKUNP-UHFFFAOYSA-N 481.575 4.830 0 1 JJAF Cc1ccc(NC(=O)Oc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)cc1 13818763 ODFOVGIBIJCVKM-NRFANRHFSA-N 452.894 4.685 0 1 JJAF CCC(=O)O[C@]1(C(=O)SCCl)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27206725 KEBRAKZUHCBZJX-WMOIDQOMSA-N 485.017 4.505 0 1 JJAF Nc1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)c1 29048753 RPWXWUYNBKZAJU-ONUIUJJFSA-N 467.573 4.721 0 1 JJAF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CNCCCn3ccnc3)cc2)c2cccs2)cc1 29131485 VIVBQTNJOSDWAQ-HOFKKMOUSA-N 477.630 4.553 0 1 JJAF COCCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cccc21 36338933 XZTHAYPHBFXDAT-UHFFFAOYSA-N 451.914 4.658 0 1 JJAF Cc1c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2N)c(=O)n(-c2ccccc2)n1C 40380062 AEBANJGVXHDSBP-UHFFFAOYSA-N 471.995 4.554 0 1 JJAF C[C@@H](Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 40872642 QUSYAENBUUNCFF-IERDGZPVSA-N 464.566 4.896 0 1 JJAF CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1 40933982 AGZATRQKWBZWEJ-UHFFFAOYSA-N 479.552 4.709 0 1 JJAF O=C(O)c1ccc(OCCn2c(=O)c3ccccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1 43023265 DQDYMZDVMFCQNZ-UHFFFAOYSA-N 492.531 4.578 0 1 JJAF Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C 58575226 XXOSGQBANRFRIF-UHFFFAOYSA-N 465.469 4.880 0 1 JJAF CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 73197612 HHTITQOCSFIBQP-UHFFFAOYSA-N 455.989 4.822 0 1 JJAF Cc1nc2ccc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73295649 GLVRFLRDWCHDAD-SFHVURJKSA-N 461.541 4.700 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccccc3C)n2)C1 82069494 KMFHPCCVSOTKRX-JOCHJYFZSA-N 468.642 4.521 0 1 JJAF CC(C)CNc1ncnc2c1nc(CCc1ccccc1)n2CCCCOC(=O)C(F)(F)F 82178072 CXXRUWQBVZPZOH-UHFFFAOYSA-N 463.504 4.565 0 1 JJAF Oc1cccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCN2CCCCC2)c1 82179802 XFAHIMWZKOGDSE-UHFFFAOYSA-N 456.594 4.730 0 1 JJAF Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)N1CCCC1 95562754 OAEAZXYOKITOSI-UHFFFAOYSA-N 476.580 4.997 0 1 JJAF Nc1cccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1 95584116 CZVQOWLDGUXHFE-UHFFFAOYSA-N 495.920 4.707 0 1 JJAF COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 95598085 HKCJXSWTKIPQLN-BWPKMQGJSA-N 468.456 4.894 0 1 JJAF C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C 96174424 VSGHIDXTENKDGR-AVTHMAOQSA-N 495.570 4.633 0 1 JJAF Cc1c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)oc2cc(O)cc(O)c12 96911649 KAOLXLPFXCFYRP-UHFFFAOYSA-N 478.495 4.702 0 1 JJAF CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c4ccccc4nc-3c2O)cc1 100705545 VRVMDFVOAMCXBS-UHFFFAOYSA-N 474.542 4.631 0 1 JJAF CC(C)n1nc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3CCCOc2ccc(F)cc2)c2ccccc21 100809361 KYGAXAVAUMEVKD-VXKWHMMOSA-N 464.585 4.951 0 1 JJAF Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4cccnc4)cc3)c(Cl)cnc2[nH]1 103275408 QRBCCMOBWXTBEW-UHFFFAOYSA-N 459.897 4.760 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H]4CCCN4C(C)C)cc3)oc2c1 139618939 BHWCYYVRWYIONW-WIYYLYMNSA-N 460.578 4.997 0 1 JJAF CC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cncnc4)c3)nc(N(C)Cc3ccccc3)c2C1 140983157 MKTCZOQDHUEBEZ-UHFFFAOYSA-N 493.615 4.563 0 1 JJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(F)c5)cn3)[C@H]12)COC(=O)N4 169349826 XPKRXVRSUORGCI-DAMDKYIISA-N 476.548 4.993 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCN(C)C 169695237 LEKHGLGAPNTVNF-DQEYMECFSA-N 490.625 4.854 0 1 JJAF CC(=O)OC[C@H](O)COC(=O)[C@H]1[C@@](C)(Cl)C=C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C 238765379 QDHZMQGMRKEOHX-KOUISDIFSA-N 455.035 4.886 0 1 JJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 261145796 NUUCRVJEHQBAKP-MNFJQIPHSA-N 491.669 4.860 0 1 JJAF Cn1cc(-c2ccc(NC(=O)C3(C(=O)Nc4ccc(-c5cccc6onc(N)c56)cc4)CC3)cc2)cn1 299871257 YFGSYJQBSZUKBQ-UHFFFAOYSA-N 492.539 4.835 0 1 JJAF O=S(=O)(Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950678 KHYRZAHCRGQLDV-UHFFFAOYSA-N 456.465 4.653 0 1 JJAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327105 DYKMRSJHWVSLTD-GMAHTHKFSA-N 494.462 4.849 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(I)cc1Br)O2 587386239 IWVJNQOIGAFNJJ-HNNXBMFYSA-N 458.093 4.651 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)N4CCCC4)c4ccc(Br)cc14)[C@@H](C2)C3=O 587417068 IBHSREZXHWJJKK-BVZFJXPGSA-N 495.373 4.524 0 1 JJAF NC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587549974 UNAKPONIPWMXMN-ATIYNZHBSA-N 474.900 4.572 0 1 JJAF CSc1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Nc2ccccc2)n1 587610401 BYIMKGXZMGOYTJ-NZQKXSOJSA-N 457.511 5.351 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(OCCN)cc2)N1 587751761 ZAWZLYGSOJWGRD-FYSMJZIKSA-N 455.371 4.752 0 1 JJAF COCCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587751824 ZBJBKVLTFJDRTB-ZMOMAAQPSA-N 459.400 4.658 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587764030 BNHNZTVQKPHSNX-FYSMJZIKSA-N 475.402 4.777 0 1 JJAF CCOc1cc([C@H]2c3ccsc3CCN2C(N)=O)c(Br)c(Br)c1OC 962710538 MFDWLMFYEWPFTC-OAHLLOKOSA-N 490.217 4.707 0 1 JJAF Cc1ccc(F)cc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962926959 CISLSSLYZDRURQ-QDPGVEIFSA-N 481.612 4.602 0 1 JJAF CS(=O)(=O)c1ccc(N[C@H](c2cccc(Cl)c2)c2ccccn2)c(Nc2ncccn2)c1 1857606154 JZZKDASEJHKEGM-JOCHJYFZSA-N 465.966 4.874 0 1 JJAF COc1ccc(N2C(=O)/C(=C\c3ccccc3)[C@@]2(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1 1857753010 HMBSYYSFTZKDAO-TXSZGURLSA-N 470.569 4.944 0 1 JJAF CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCOC[C@H]2CCCN2C)cc1 1857768358 NALVPJDLIXJZMX-HSZRJFAPSA-N 498.693 4.616 0 1 JJAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61908115 YWTQYFPIIHMCJN-OAQYLSRUSA-N 461.518 4.732 0 3 JJAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 777539 CDXYMCIENASERY-HSZRJFAPSA-N 465.594 4.765 0 1 JJAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4080800 GYCDDCWJVIIVMT-DGWZTRNLSA-N 487.987 4.884 0 1 JJAF CCCCN(C)C(=O)[C@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N(C)CCCC)C3)cc2)C1 13726241 UAIZRONXXKKKNF-HNRBIFIRSA-N 498.756 4.628 0 1 JJAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2cccc(OCc3ccccc3)c21 13737518 GICSEUMPYUINDH-NVQXNPDNSA-N 486.597 4.732 0 1 JJAF CCCCc1nc(C)n2c(S)nnc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737971 AEPGYTQBSCNETR-UHFFFAOYSA-N 456.579 4.502 0 1 JJAF Cc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1 36089381 HMARDJDFKPIBGI-UHFFFAOYSA-N 481.021 4.815 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc3ccccc3c2)n2nccc2N1 40891534 WGFMFRDRJPIJDN-HHHXNRCGSA-N 467.548 4.813 0 1 JJAF Cc1cccc(Sc2ccc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)c(F)c2)c1 49068212 OXHJCCNQRFGZGH-DEOSSOPVSA-N 491.521 4.684 0 1 JJAF CCOC1=CCC(c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)=CC1 66075254 LXUDJSPQOWFGRP-UHFFFAOYSA-N 454.578 4.956 0 1 JJAF Cc1cc(OC[C@@H]2COc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21 72111448 LHONMOULGYVETO-HXUWFJFHSA-N 471.509 4.793 0 1 JJAF O=C(NCc1ccccc1Cl)[C@H](CCO)NCCCC(c1ccccc1)c1ccccc1 96915177 JNYNQGYEOCHGSW-SANMLTNESA-N 451.010 4.909 0 1 JJAF COc1ccc(CCC(=O)OCCCCC[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 96923167 UJDNJXHSYJLIQE-DEOSSOPVSA-N 455.595 4.978 0 1 JJAF N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3ncc(Br)c3n2)CC1 101556673 CYNLHOIMJSFAKV-PHIMTYICSA-N 453.747 4.710 0 1 JJAF Cc1cc(OC(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C 103286685 HZSRROHCHQAAAY-UHFFFAOYSA-N 488.272 4.592 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccc(F)c(N)c1 114100542 GKWWOMFDCXXSHI-QGZVFWFLSA-N 478.008 4.633 0 1 JJAF CCOc1ccc(CCNC(=O)c2cc3cccnc3n2Cc2cccc(C)n2)cc1OCC 169303145 BMBWHXBBSZXBCF-UHFFFAOYSA-N 458.562 4.558 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@@H]3C=C[C@H](CCC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169314584 QAMZVCDYTWQOKZ-ZVQVKYBGSA-N 495.583 4.541 0 1 JJAF Cc1ccc([C@@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 195389975 YRWZXEGWPOHWEO-GSDHBNRESA-N 462.569 4.849 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](O)(Cc5ccccc5F)C4)cc23)ccn1 200554864 ONQFSNSCYLDKIO-IDISGSTGSA-N 458.537 4.719 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccccc1C(F)(F)F 203327139 DTDWFGLSOBMKPM-SFHVURJKSA-N 462.399 4.861 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@]34CC[C@]2(O)[C@@]3(C)CC[C@@H]2[C@@H]4CC=C3C=CCC(=O)[C@@]32C)C1 257466109 KOYNICXFSFFIPU-QGLSALSOSA-N 452.591 4.589 0 1 JJAF endogenous,in-man CC(C)(C)OC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2Cc3ccccc3S2(=O)=O)cc1 299825638 MJGBATXLONSZGH-UHFFFAOYSA-N 482.558 4.562 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299882793 QIUZQVKYUNWLCL-QQSVUBKYSA-N 478.976 4.550 0 1 JJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 586941833 XBBLIIZDUMRLGB-SREVYHEPSA-N 474.302 4.743 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C(F)(F)F)cccc4[nH]3)cc2)cc1 586944849 YPMVOVXYCWJKIL-UHFFFAOYSA-N 473.476 4.930 0 1 JJAF CC(=O)N1CCN(c2ccc(F)cc2-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)CC1 586988283 IDVBSJDOHLGPIZ-UHFFFAOYSA-N 467.500 4.626 0 1 JJAF CCn1cc(Br)c(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)n1 587001492 YPGHRPZOVIATOV-UHFFFAOYSA-N 468.071 4.794 0 1 JJAF COc1c(F)ccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1N 587132607 FQJUFQCCFRXQHV-UHFFFAOYSA-N 480.443 4.779 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)c(F)c3)[nH]c2c1 587143522 HDATWSAUIARHLR-UHFFFAOYSA-N 497.548 4.821 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc(F)cc1 587169743 JCCVGBLSRHQGQJ-SFHVURJKSA-N 467.419 4.928 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccccc1I)[C@@H](C2)C3=O 587427530 JILOQFWGPXTMRV-FDDCHVKYSA-N 468.290 4.991 0 1 JJAF COC(=O)c1ccc(OCCCOc2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587442603 RCUNVONEUXHEDY-GIGWZHCTSA-N 488.536 4.993 0 1 JJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1COc1ccccc1C(N)=O 587511312 OXEIRCGZZTXGNK-SANMLTNESA-N 457.526 4.958 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542387 GZLYZRKCXLGJFF-AVRDEDQJSA-N 451.276 4.814 0 1 JJAF Cc1cccn2c(Br)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc12 587543274 KAMRJDVTYWBRMT-UZLBHIALSA-N 451.276 4.814 0 1 JJAF CN1CCN(c2cccc(Cl)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587547897 VGOBIWUXAGTPPP-WIOPSUGQSA-N 450.922 4.500 0 1 JJAF Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580731 JFBFTBDJUWJWOD-CUBQBAPOSA-N 478.508 4.990 0 1 JJAF O=C1N[C@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)Nc2scc(-c3ccccc3)c21 587616529 DIPYNRXROCLDIM-HUVFLSCGSA-N 470.506 4.633 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3nc(C)c(Cl)c3C)c(=O)c3ccccc23)c(O)c1 587664266 AOBFWWNEZLHWKO-QGZVFWFLSA-N 493.995 4.983 0 1 JJAF COc1cc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl 587691394 FLSZUFLLTINJRQ-GIPWTMENSA-N 456.739 4.893 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587773635 KHJMQZJGVPUWTA-ASMXSIKISA-N 453.396 4.985 0 1 JJAF COC(OC)c1oc2ccc(O)cc2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587825863 BETSTCUWNPEJCD-APBUJDDRSA-N 450.304 4.955 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC3CCCCCC3)nc1-2 587960937 NXOORZIQPKLGSI-UHFFFAOYSA-N 470.556 4.999 0 1 JJAF Cn1cc(-c2ccc(COc3ccccc3-c3ccn([C@H]4CCCC[C@@H]4O)c(=O)c3)cc2)cn1 653703210 QNZYMOSBMBRDFS-UIOOFZCWSA-N 455.558 4.971 0 1 JJAF Cc1ccc([C@@]2(c3c(C)cccc3C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cn1 962645028 UEHWFCNSRHFSGL-CYFREDJKSA-N 456.464 4.796 0 1 JJAF COc1cccc([C@@]2(c3oc4ccccc4c3N)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962969222 PYIPGFFMNFOZED-IQGLISFBSA-N 484.886 4.846 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1nc3ccccc3n1C)(C1CC1)N(C(=O)c1ccccc1N)CC2 963134393 CDDSFPGXIQYQOC-GDLZYMKVSA-N 482.584 4.525 0 1 JJAF CC(C)(C)OC(=O)NCCCC[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184358 OVUZRSLSRUDOST-OXJNMPFZSA-N 464.912 4.868 0 1 JJAF Cc1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c(=O)c1Br 1772607602 XHIOVRQHMFXLGL-UHFFFAOYSA-N 480.328 4.940 0 1 JJAF CNc1[nH]c(=Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1C(C)(C)CCN2c1ccc(F)cc1 1857774284 LLCQLIVLLRLJSJ-UHFFFAOYSA-N 476.535 4.671 0 1 JJAF C[C@H](CCCCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356345493 SJIIOKVLMUJXBB-IEIPMFGLSA-N 474.679 4.935 0 1 JJAF COc1cc2c(c(OC(=O)C(C)C)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](O)[C@@H](C)[C@H](C)C2 2356651687 XNJIOXMWQCHXAW-ZCCHDVMBSA-N 488.577 4.820 0 1 JJAF CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 13597288 JNLRDLXILRYUQT-KCSVFYNZSA-N 472.629 4.757 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCc1ccccc1F 771912 GTHJCKYVSHYIOK-AHWVRZQESA-N 462.521 4.684 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCC(C)(C)CO 4273794 UVKMDSNMTBALCL-UXHICEINSA-N 469.420 4.606 0 1 JJAF COc1ccc(C(=O)[C@@H]2C[C@]3(CC[C@]2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 5822791 AKNPFHIACHOPAR-NSQMQTOTSA-N 499.563 4.786 0 1 JJAF CCn1c2ccccc2c2cc(CN3CCC4(CC3)C[C@H]4C(=O)N3CCCN(C)CC3)ccc21 11970211 MOZSUUTWQYDXMF-VWLOTQADSA-N 458.650 4.581 0 1 JJAF C[C@H](CN1[C@H]2CC[C@@H]1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1 13553782 QDNRONLZDDMDPZ-MIHNYXIOSA-N 490.069 4.739 0 1 JJAF CC(C)=CCc1ccccc1Oc1cccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)c1 13746427 RELHVFPZHHKBMY-OAQYLSRUSA-N 454.481 4.702 0 1 JJAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O 15969522 TVKKCJXILDGEHK-ISKFKSNPSA-N 469.472 4.577 0 1 JJAF biogenic COc1cccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1 22926870 XMAPNFVXGZVZLY-HXUWFJFHSA-N 462.434 4.896 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@H]3C[C@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O 26671156 CVLNVCXWAROBFP-RSXGOPAZSA-N 467.057 4.680 0 1 JJAF COC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1 28953855 NBKDYHQVHPQTED-UHFFFAOYSA-N 499.415 4.623 0 1 JJAF COC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2 35974559 ZJJADKJMTPWKDA-UHFFFAOYSA-N 481.545 4.986 0 1 JJAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)O 40423752 CCBYUTHOHYHCOS-QFIPXVFZSA-N 478.459 4.986 0 1 JJAF O=C(Nc1cccc(CN2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(Cl)c(Cl)c1 45323402 VAVABODSFKPMOC-UHFFFAOYSA-N 458.393 4.677 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82191914 NQAKBINUAQZXHB-NSOVKSMOSA-N 470.613 4.999 0 1 JJAF CC(C)(C)c1ccc(OCCN2CCOCC2)c([C@]2(c3ccccc3)C(=O)Nc3ccccc32)c1 96937523 NUULTXBAZJANIR-SSEXGKCCSA-N 470.613 4.982 0 1 JJAF COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2C)CCC4)CC1 103268616 ZVPMUVBZNJUIPY-UHFFFAOYSA-N 462.590 4.580 0 1 JJAF COc1ccc(C(=O)NC(c2c(C)nn(-c3ccccc3)c2O)(C(F)(F)F)C(F)(F)F)cc1 103528982 BAGQIXZFRNEDFD-UHFFFAOYSA-N 473.373 4.645 0 1 JJAF O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 108670015 NJZQQPNMYSXORF-UXHICEINSA-N 452.279 4.744 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)[C@@H]4C[C@]3(C(=O)O4)[C@H](O)C[C@]21C 137630959 JGMFHIWOTSMYOU-PLRMKOCYSA-N 486.693 4.628 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H]1CCOc3ccccc31)CC2 143804363 KDGKIROMSZLEEQ-LJQANCHMSA-N 489.543 4.970 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@@H]3C[C@H]4C[C@@H]3[C@@H]3[C@@H](C(=O)O)[C@@H]34)ccc2F)cc1F 169354163 NJDXEXYIQVSAJU-OHTCGOCVSA-N 499.598 4.694 0 1 JJAF CCn1cc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)cn1 169710595 WXFZGQKOIMGAHT-QFIPXVFZSA-N 496.614 4.697 0 1 JJAF CO[C@H]1[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@H]1C 261095837 FIWUALBYNQLBJL-GFXIYDJXSA-N 484.522 4.977 0 1 JJAF C=Cc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 586882283 ZKCVOKOGMOXGSV-UHFFFAOYSA-N 462.492 4.844 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(Cn5nc(C)c(Br)c5C)[nH]c4c3)o2)cc1 586979412 ZGADGJZXWDXEQS-UHFFFAOYSA-N 479.338 4.913 0 1 JJAF COc1cncc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011502 SEVBYDIHEICTHI-JRXORCGPSA-N 491.973 4.596 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc2c1 587158372 XCIBBPADKOZCAN-UHFFFAOYSA-N 479.693 4.740 0 1 JJAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347443 DKLREKMEJMUBEX-AZGAKELHSA-N 450.462 4.968 0 1 JJAF CCOC(=O)[C@@]1(CC(N)=O)CCCc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587362041 DUPJHQDNKFBKMH-HHHXNRCGSA-N 458.514 4.669 0 1 JJAF COC(=O)c1ccc(OCCCOc2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587398219 CSLYPXNWYVTDLU-RUZDIDTESA-N 461.514 4.918 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC1(CN(C(=O)OCc3ccccc3)C1)C2 587594697 NQPKPLYCJATJTH-JOCHJYFZSA-N 457.482 4.525 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)n1 587764840 RLQXQBIMXVGBRO-LRTDBIEQSA-N 458.331 4.647 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(OCCC(=O)O)cc2)N1 587795145 QTQAZNXYTHTVFR-RCDICMHDSA-N 450.348 4.824 0 1 JJAF COc1ccc(Br)nc1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962641621 OOEBOJKFFABANS-NTKDMRAZSA-N 450.380 4.689 0 1 JJAF COc1cccc([C@]2(CCc3cc(F)c(F)c(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962920703 CNYLREJWDHZZOW-MHZLTWQESA-N 468.519 4.836 0 1 JJAF O=C(O)c1cccc2c1CCN[C@]2(c1ccc(Cl)c(Cl)c1)c1c(F)cccc1C(=O)O 963124999 ROBABEIQMXAYPT-QHCPKHFHSA-N 460.288 4.967 0 1 JJAF CC(=O)Oc1cccc([C@@]2(c3ccc(OC(C)C)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963237071 UEFONKMRLWXEMR-PQHLKRTFSA-N 496.563 4.838 0 1 JJAF C[C@@]1(COc2ncn(-c3ccccc3)n2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832642 RBFITKIBPLHOSI-NDEPHWFRSA-N 465.557 4.768 0 1 JJAF Cc1nc2c(C)cc(C3CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857612485 QTURMKCASWZJPO-CQSZACIVSA-N 492.567 4.735 0 1 JJAF CC[C@]1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21 1857650196 IDNJKMAZNUUVIO-RUZDIDTESA-N 463.536 4.744 0 1 JJAF O=C1CCc2cc([C@@H](O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 1857773552 HUQUTKNQWAXHNZ-DEOSSOPVSA-N 477.580 4.886 0 1 JJAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@](N)(CCO)C2 2356298691 UQZFOOOPVCMJNK-QKEZJNMMSA-N 455.687 4.831 0 1 JJAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12 36388530 XZLRAWQXQJATNS-XUZZJYLKSA-N 486.568 4.930 0 3 JJAF CCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 61921171 KRCMSZAZHDJZPO-LBNVMWSVSA-N 481.596 4.879 0 3 JJAF CN(C)c1cccc(C(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)c1 206039761 KJSDQXIUJDYPDB-DAMQTCOWSA-N 459.634 4.665 0 3 JJAF Cc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4F)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2136515 NRZUUQSUZFRNEE-YUDQIZAISA-N 481.571 4.890 0 1 JJAF biogenic COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCOc2ccccc2)c(OC)c1OC 2482490 HVDSLQIJGNXJIE-UHFFFAOYSA-N 492.503 4.982 0 1 JJAF COc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC 13585691 JRCSJLWBWPGQBW-UHFFFAOYSA-N 464.543 4.539 0 1 JJAF CCCCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O 14587080 QNEIQKXQSQXUMI-UHFFFAOYSA-N 460.523 4.787 0 1 JJAF biogenic CC(=O)CCC[C@@H](C)[C@@H]1O[C@H]([C@@]2(C)CCC(=O)O2)C[C@H]2[C@H](CSc3ccccc3)C(=O)O[C@H]21 31898223 BEWCMAIZKMJGCB-ZDCIMJEISA-N 474.619 4.585 0 1 JJAF C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc3c(c2)CCC3)c2ccccc21 58592473 FNCHCRHTQRNBTI-JLPGSUDCSA-N 469.566 4.753 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(c4ccc(C(F)(F)F)cc4)C[C@@H]3C2)n1C 64548350 JKOYRFXVLZJKAP-XMSQKQJNSA-N 477.556 4.943 0 1 JJAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCc3ccc(C)cc3)c2cc1OC 82130030 LRXJHNYLKZFMNZ-UHFFFAOYSA-N 483.616 4.890 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCN2CCCCC2)cc1 82179082 AZLLZTWDWPFGAT-UHFFFAOYSA-N 456.594 4.908 0 1 JJAF COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc(OC)c(OC)cc2OC)C[C@@H]1C 104108290 DURUDQQXFQXIRH-VKCVVMHYSA-N 452.507 4.593 0 1 JJAF COc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1 137487625 VNGDORSEOUWVLI-FQEVSTJZSA-N 478.618 4.738 0 1 JJAF COc1ccccc1-c1ccc(OCc2cc(C(=O)NS(=O)(=O)c3ccccc3)oc2C)cc1 140217696 USXGJSKJTPMMFQ-UHFFFAOYSA-N 477.538 4.961 0 1 JJAF NC(=O)c1nn(-c2ccccc2F)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 165824269 IHOBMEWAJPFPLB-UHFFFAOYSA-N 460.896 4.782 0 1 JJAF COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccc(Br)cc3)[C@H]21 169302816 XQOFKPXEXDZKOQ-NRFANRHFSA-N 465.303 4.786 0 1 JJAF C[C@@H](N1CCc2sc(-c3ccc(F)cc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344440 SEXBAECKMRRQEZ-PUAOIOHZSA-N 484.547 4.759 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@H]3CCC[C@@H](CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169364035 JMSYYBRCYQJNNU-ZVQVKYBGSA-N 497.599 4.765 0 1 JJAF CCCCCOc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 169689232 JVGQHVWBCMJEML-VXKWHMMOSA-N 450.491 4.610 0 1 JJAF COC(=O)CCc1ccc(Oc2cc3cc(-c4cnccn4)[nH]c3cc2[C@@H]2CCC(=O)N2C)cc1 209696239 ZXCCXBKGJRIJQM-DEOSSOPVSA-N 470.529 4.816 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)n2nnc3ccccc32)[C@H]1c1ccccc1 253780813 ORGSBWAQMNVUQS-JVRHDVHHSA-N 498.583 4.874 0 1 JJAF CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)[C@H]1CCC[C@H]2[C@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1 253952851 TYBFBFQPIRWJPP-WOKGGPCBSA-N 476.646 4.804 0 1 JJAF COc1cc(-c2nc3ccc(C)nc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996722 YGJZVSREWQCEKJ-UHFFFAOYSA-N 467.323 4.722 0 1 JJAF Cc1ccnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587010724 NRSWAZWMBOUIKX-XKTCFARASA-N 475.974 4.896 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3cc4c(s3)CCC4)[nH]c12 587037836 ZHGUUQDKEVUVCG-UHFFFAOYSA-N 482.548 4.751 0 1 JJAF Cc1nn(-c2cccc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)c(C)c1Cl 587065535 ROCQDSGTWNZONF-UHFFFAOYSA-N 454.861 4.979 0 1 JJAF COc1ccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c(I)c1 587178624 HFBXNZPIAYYGSN-UHFFFAOYSA-N 464.488 4.654 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCC[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc32)cc1 587409977 OXOHEVWKJXIHAU-AREMUKBSSA-N 462.571 4.735 0 1 JJAF O=C(O)c1ccc([C@]2(c3cc(C(=O)O)ccc3C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587529307 NJZQDLXRKSEYIB-NDEPHWFRSA-N 486.476 4.569 0 1 JJAF O=C(O)CC[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540123 KRUPLJDVWFXEOK-REWPJTCUSA-N 469.287 4.877 0 1 JJAF C[C@]1(CCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581074 FYZMMPVYCVBUHC-WXVAWEFUSA-N 457.482 4.579 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 587614073 QPYQLDUHIGAHMS-ZEQKJWHPSA-N 499.500 4.623 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Nc3ccc(OC)cc3OC)c(=O)c3ccccc23)c(O)c1 587665513 RXIYFGADNJHJPF-UHFFFAOYSA-N 488.544 4.713 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2CCN(CC(=O)OCc3ccccc3)CC2)N1 587765908 FBGFTSFMMDQMAU-FYSMJZIKSA-N 475.402 4.619 0 1 JJAF Cc1ccc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCOCC3)nc2c1 587774872 PWNUQXQPBKMISS-CMJOXMDJSA-N 470.386 4.905 0 1 JJAF COC(=O)c1ccc(OC(C)C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587795639 RUVJHLTYWCPAFF-XMHCIUCPSA-N 450.348 4.960 0 1 JJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1OC 587805301 FPKIIEDHPKESQR-IBRHDDFTSA-N 462.359 4.872 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)c3nsnc23)N1 587858581 RSJYANOBOJAYNA-WJWGPLDTSA-N 457.166 4.979 0 1 JJAF COc1ccc(OC)c([C@@]2(CC(C)(C)C(=O)O)NC3(CC3)Cc3ccc(Br)cc32)c1 961325101 PLNSUECNZDMOFY-DEOSSOPVSA-N 474.395 4.889 0 1 JJAF CC(=O)Oc1cccc([C@]2(c3cncc(Br)c3)NCCc3ccc(F)c(C)c32)c1 962091500 KUIGRELASBXIAK-HSZRJFAPSA-N 455.327 4.655 0 1 JJAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1OCc1cccnc1 962695985 FBSZTXFTFPFVFT-DENIHFKCSA-N 476.426 4.515 0 1 JJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1OCc1c(F)cccc1Cl 962892717 GUZSAUGJQDKKFM-CVDCTZTESA-N 459.876 4.894 0 1 JJAF Fc1ccc([C@@]2(c3cccc(I)c3)NCCc3nc4ccccn4c32)cc1 962991155 UHJDMUNJYCRIRF-QFIPXVFZSA-N 469.301 4.516 0 1 JJAF Cc1cc2c(cc1O)[C@](c1ccc(Cl)cc1)(c1ccc(CN3CCCC3)cc1)N[C@H](C(=O)O)C2 963512557 XHQVLGJEDRIYFX-LBNVMWSVSA-N 477.004 4.841 0 1 JJAF Brc1ccc(C[n+]2cn(Cc3c4c(cc5c3OCC5)OCC4)c3ccccc32)cc1 1772621862 OZQSWXZYSSLCEL-UHFFFAOYSA-N 462.367 4.658 0 1 JJAF COc1ccc([C@@H](N)c2csc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1 1857576455 WDPXMFMOSZCRTK-HSZRJFAPSA-N 475.618 4.994 0 1 JJAF C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCOCC1 1857765341 OQZAOUZWULFNKT-UHFFFAOYSA-N 496.571 4.504 0 1 JJAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@H]1CCCCCCC(=O)NCCCN1CCCC1=O 2356727183 JMEHZSOEVHJROO-HJOGWXRNSA-N 462.675 4.548 0 1 JJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C(=O)[C@]3(C)CC[C@H]4CC(=O)[C@@H]2[C@@]3(O)O4)[C@@]1(C)CCO 2356842102 MKUUZWLOXGXWOK-BYROWMLFSA-N 462.671 4.772 0 1 JJAF Cc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNCc2ccco2)n1 2356873072 ZCXUABLFJXJLGP-BBTUJRGHSA-N 467.411 4.775 0 1 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)cc(OC)c1 768832 ZCDYCSORWIGFND-NOZRDPDXSA-N 464.949 4.808 0 1 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1cccc(C(F)(F)F)c1)C(C)=O)CC(C)(C)O2 776072 KZNLOUPFUZHWRA-IRLDBZIGSA-N 492.538 4.857 0 1 JJAF O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N=C1c1c[nH]c2cc(Br)ccc12 15266918 MYXLDFYXMNSXDR-SFHVURJKSA-N 486.167 4.834 0 1 JJAF biogenic,in-vitro COc1ccc(C[C@H](C)NC[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC 28107967 HYHBOCVMHLENOI-RXVVDRJESA-N 493.629 4.783 0 1 JJAF Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(O)CC3)cc2)cc1 28371234 BNLANWVXEFRDFO-RRPNLBNLSA-N 479.598 4.900 0 1 JJAF CC(=O)N1CCC(CN2CCC(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 28979812 PTFUNZGOMIDWBC-UHFFFAOYSA-N 494.480 4.569 0 1 JJAF CCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O 34312552 DHUZMOPEZHFURP-UHFFFAOYSA-N 479.621 4.828 0 1 JJAF CN1CCN(C[C@@H](c2ccccc2)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1 40466882 RESQPLHBENEFJO-VWLOTQADSA-N 497.046 4.651 0 1 JJAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1 40585169 REWOEEQGFJIRKA-UHFFFAOYSA-N 479.341 4.769 0 1 JJAF CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cccs4)cc3)cc2n(CCC)c1=O 40876616 ZIVCMLMRRUTDPN-UHFFFAOYSA-N 466.563 4.789 0 1 JJAF O=c1ccn(-c2ccc(OCC(F)(F)F)cc2)nc1-c1ccnn1-c1ccnc2ccccc12 68208955 ZUUYDSGCFVXEPM-UHFFFAOYSA-N 463.419 4.575 0 1 JJAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NC3CCCCC3)c2cc1OC 82119559 UEJQIHUWNMDDOZ-LJQANCHMSA-N 456.587 4.702 0 1 JJAF COc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3ccc(-c4ccccc4)cc3)n2)cc1 82159214 HQZSQJDHYDCXFE-UHFFFAOYSA-N 494.595 4.946 0 1 JJAF CC(C)c1nc2c(NCCc3ccc(F)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82187550 RMUPNGHPEJXSFY-UHFFFAOYSA-N 467.467 4.629 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2cnn(Cc3ccc(Cl)cc3)c2)c(F)c1 95581856 UKESPFXKFKKZAM-UHFFFAOYSA-N 464.931 4.774 0 1 JJAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1 95701369 AOJFCTBUJGGREB-VHFRWLAGSA-N 498.689 4.545 0 1 JJAF CN(C[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)c1nc(N)c2ccccc2n1 100857111 DNRKEYRKRDWWJT-BGYRXZFFSA-N 489.645 4.586 0 1 JJAF CC[C@@H](C)NC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117303289 BMKPXMBYJOSBBK-YEHREXKJSA-N 468.686 4.886 0 1 JJAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nn2)CC1 117683279 FRDRAPYQGFCOPS-UHFFFAOYSA-N 492.031 4.812 0 1 JJAF CCC[C@]1(c2cc(OC)c(OC)c(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1 169338500 KJWUWOUYGYWCPL-DPZBCOQUSA-N 481.545 4.835 0 1 JJAF CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1 204702016 FMRUHQLKCRUMNL-UHFFFAOYSA-N 463.563 4.646 0 1 JJAF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21 253681734 DNNHVBUQDMNFSK-ASJPCPMZSA-N 452.407 4.664 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@H]2CCCC[C@@H]21 586962239 WAWAVVLJNBDJDT-HNKPZJSLSA-N 465.554 4.582 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cnn6cc(Br)cnc56)[nH]c4c3)o2)cc1 587009018 RLYGEPOEXYUUSD-UHFFFAOYSA-N 488.305 4.761 0 1 JJAF Cc1ccc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 587009911 CYSWIIJJVJGJEL-JRXORCGPSA-N 475.974 4.896 0 1 JJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587052785 MRAKSTUZCMDLPN-SNVBAGLBSA-N 450.642 4.826 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3nc(Cl)c[nH]c-3n2)[C@H]1c1cccc(Cl)c1Cl 587054459 FYWYZIFDUCKHBV-OAHLLOKOSA-N 464.740 4.830 0 1 JJAF N[C@@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(Br)cc1F 587142892 PRFHWLDJOSRASH-JTQLQIEISA-N 453.184 4.756 0 1 JJAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360624 OSRQSMUBLZGRHP-RSXGOPAZSA-N 482.529 4.558 0 1 JJAF CN(C)CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587541400 UGGFQBYOCSRARV-ZJSXRUAMSA-N 484.346 4.798 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12[C@H]1CC[C@H]2N(C(=O)OCc2ccccc2)C1 587588785 SILWEXCZZNECFL-HXRBFGDRSA-N 457.482 4.524 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(=O)(=O)c2ccccc2)cc1 587608729 SILQPUTZAJVVEG-OZXSUGGESA-N 458.491 4.928 0 1 JJAF CN(C)S(=O)(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1 587609753 VZEFYJXELRQEPB-BVAGGSTKSA-N 491.521 4.605 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(Cl)cc2)(C(=O)NC2CC2)N1 587701578 NZKKCTMWSVWWCI-VERVWZFWSA-N 479.777 4.523 0 1 JJAF CCc1cccc2c([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cn(CC(=O)O)c12 587753791 BYAGLUOVBABTTE-JCQPUDPBSA-N 459.359 4.988 0 1 JJAF Cc1ccccc1[C@]1(/C=C2/SCC(=O)N2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587856456 ICYJNMGSJGOPJJ-XRGLYHLXSA-N 461.400 4.721 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(OC)c(OC)c(OC)c1 587865090 UUUNRNYULYKSEO-UHFFFAOYSA-N 450.413 4.682 0 1 JJAF Cc1cnc(C)c(-c2ccc3c(c2)CC[C@@H](c2cccnc2)N3C(=O)c2ccc(O)cc2O)n1 653671222 NOMZDPJQKXSYBL-DEOSSOPVSA-N 452.514 4.901 0 1 JJAF CCOC(=O)c1ccccc1[C@]1(c2cccc(CN3CCSCC3)c2)NCCc2c(C)ccnc21 963073249 PKAWGMNJXKDCSY-LJAQVGFWSA-N 487.669 4.553 0 1 JJAF CC(C)(C)OC(=O)NCCCC[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184362 OVUZRSLSRUDOST-OXQOHEQNSA-N 464.912 4.868 0 1 JJAF Cc1cccc2c1[C@H](c1cc(F)cc(CN(C)C)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905577 YSMXAGCHCDUEFW-QPPBQGQZSA-N 456.558 4.922 0 1 JJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNS(=O)(=O)c3cccs3)C=C2C)cc1 2356316309 VCHGJXCRRBVVMQ-QNWVGRARSA-N 490.691 4.596 0 1 JJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 2356559434 CMNYKHHLTKBMEF-GIDOQBSLSA-N 476.683 4.544 0 1 JJAF CNc1ccccc1COc1ccc(CC[C@H](CC=C[C@@H](O)c2ccc(O)cc2)S(=O)(=O)O)cc1 2356872983 ZCMJRHFYPHXCTJ-AHKZPQOWSA-N 497.613 4.882 0 1 JJAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCCN2C(=O)c2ccc(Cl)cc2)on1 61906533 XATIIGVPMBCXPE-GOSISDBHSA-N 453.882 4.676 0 3 JJAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 95567626 AOMQWHUATFMZHY-LXFBAYGMSA-N 466.622 4.739 0 3 JJAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1OC 771230 GZWIABJNUAJGDG-JOCHJYFZSA-N 452.595 4.764 0 1 JJAF CC(=O)OC[C@]12CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]43C)[C@@H]1C[C@H](C1=CC(=O)O[C@@H]1O)O2 5940117 VSNRQJCSNGQROZ-RUJKQCHQSA-N 460.611 4.538 0 1 JJAF biogenic CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(Cc2ccccc2)c1=O 13648054 BVGMOOZZMAZRCV-UHFFFAOYSA-N 475.552 4.931 0 1 JJAF CCOC(=O)c1cccc(Oc2nc(N)c3c(C)nn(-c4cc(Cl)cc(Cl)c4)c3n2)c1 27981383 WVSVVVKMTSRAIN-UHFFFAOYSA-N 458.305 4.982 0 1 JJAF Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(C(C)(C)C)cc2)nc2ccccc21 40862644 PQWFMLLNMPZMAX-UHFFFAOYSA-N 480.576 4.975 0 1 JJAF CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)ccnc12 43018963 UJQMWDXTLBSHIG-UHFFFAOYSA-N 470.407 4.724 0 1 JJAF Cc1ccc2cc(NCCCCCCCCON3C(N)=NC(N)=NC34CCCCC4)ccc2n1 45193921 RFADMKSIXORFGD-UHFFFAOYSA-N 465.646 4.833 0 1 JJAF O=C(CSc1snnc1-c1ccc(Br)cc1Br)Nc1nccs1 45291754 AUVCDSMMAZFCQP-UHFFFAOYSA-N 492.243 4.917 0 1 JJAF C[C@H](ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)Nc1ccc(Cl)cc1 45340047 GINJNLXGJIKTDY-VFZGTOFNSA-N 456.770 4.858 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1nnnn1Cc1ccc(Cl)cc1 58590450 UZGGVASWAMSMGY-QGZVFWFLSA-N 450.852 4.763 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069436 FIKWMHPIUXANGW-JOCHJYFZSA-N 470.683 4.681 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198373 RIXNMJDJGXMBAU-DCJKJNSGSA-N 492.660 4.848 0 1 JJAF COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1OC 95575589 CDXDZTZPLXPWFS-UHFFFAOYSA-N 453.878 4.649 0 1 JJAF CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1 144523180 BIHZPXQMKXWQFF-UHFFFAOYSA-N 455.393 4.951 0 1 JJAF CN(CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)C(=O)C(C)(C)C 144862027 FPFRYQBAISATIW-RUZDIDTESA-N 487.522 4.749 0 1 JJAF C[C@H](CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 147097369 RTLBWSTYHWYGOI-BEFAXECRSA-N 453.533 4.582 0 1 JJAF in-vitro CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CCO)CC(=O)[C@H]3O)[C@@H]2C)CC=C1C 169314394 OMEBYRKXQTVRBV-OZKFQMFCSA-N 458.639 4.547 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4c(Cl)cccc34)c2)c2cncnc21 221754903 KYYAZIXXFNLFLY-UHFFFAOYSA-N 472.936 4.954 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCNC31CCC2(CC1)C[C@H]1c3c(cc(OC)c(O)c32)CCN1C 238742461 NLCVNSPZIYQRNW-LWJVVSBASA-N 473.617 4.676 0 1 JJAF COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc4ccccc4c3)C2)c1 473121614 QBDCDXFJSXBXGX-SANMLTNESA-N 457.555 4.852 0 1 JJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(=O)oc2c1C 586917099 DOWRRNITUJUHRU-UHFFFAOYSA-N 486.616 4.974 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(F)cc(F)c3[nH]2)cc1 586949666 WICCIDLFNAGRNB-UHFFFAOYSA-N 489.500 4.725 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1 587042868 HZLIHNCGCCCRTN-UHFFFAOYSA-N 463.650 4.699 0 1 JJAF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2c(I)cnc(Cl)c2[nH]1 587120732 UQQDKLJWEWHRES-UHFFFAOYSA-N 481.525 4.644 0 1 JJAF Fc1c(F)c(-c2nc3c(Br)cnc(Br)c3[nH]2)c(F)c(F)c1S 587135287 WPAHBDDLQYEIOM-UHFFFAOYSA-N 457.044 4.995 0 1 JJAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351146 ICIHVTJCHCNQSY-PWUYWRBVSA-N 498.462 4.804 0 1 JJAF COc1cc2c(cc1OC)[C@@H]1C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@H](CC(C)C)CN1CC2 587394788 JNYWESJYUMZFQT-LEBAXDHQSA-N 464.606 4.964 0 1 JJAF COC1CCN(C(=O)Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)CC1 587581434 HMRSMFLRMAGHOB-YWEHKCAJSA-N 488.540 4.912 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584380 XFJVEGAGFVQNKQ-VDCVCMFOSA-N 481.545 4.529 0 1 JJAF CCOC(COc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)OCC 587792799 MVEQGFWHNWQQQE-JLCFBVMHSA-N 452.364 4.990 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCN(c4ccccc4)CC3)s2)N1 587853212 LNYUIBBMZCDSFH-NYHFZMIOSA-N 487.442 4.995 0 1 JJAF CCN(c1ccc(-c2csc(-c3ccccc3I)n2)cc1)S(C)(=O)=O 587922579 FEBCUFCULDAYSV-UHFFFAOYSA-N 484.384 4.868 0 1 JJAF COc1cc2c(cc1OC)[C@]1(C[C@@H]2NC(=O)c2ccc(C)cc2)NCCc2ccc(F)c(C)c21 962300196 PIQBHXBQMSSUKI-FIPFOOKPSA-N 460.549 4.724 0 1 JJAF COc1ccc(OC)c([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23NCCc2ccc(F)c(C)c23)c1 962303067 UJAZODGTLWZFLL-JIPXPUAJSA-N 470.585 4.917 0 1 JJAF COC(=O)Cn1cc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2ccccc21 962642193 OFFZKOXAJAVTPR-MUAVYFROSA-N 451.570 4.651 0 1 JJAF O=c1ccccn1C[C@@]1(c2ccc(Cl)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962706957 MVJPUOWXVBXCPF-CJFMBICVSA-N 454.998 4.948 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(CN3CC=CC3)cc2)(c2cccc(Cl)c2)N1 962917352 GBXULHDPLNAJKO-RPLLCQBOSA-N 462.952 4.742 0 1 JJAF COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc1 1857548166 ALAOOALTZDJNPS-ZHACJKMWSA-N 455.967 4.961 0 1 JJAF O=C(c1cc(C(F)(F)F)no1)N1CCC[C@@H](c2cc3[nH]c(=NCc4ccccc4)ccc3[nH]2)C1 1857576517 XJBIUCKFSNOYNR-MRXNPFEDSA-N 469.467 4.624 0 1 JJAF C[C@H](CCCCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356345491 SJIIOKVLMUJXBB-AWOQIAIRSA-N 474.679 4.935 0 1 JJAF Cn1c2c(c(=O)c3ccccc31)[C@H]1[C@@H]([C@H]3CC[C@@]1(C)Oc1c3c(=O)n(C)c3ccccc13)C(C)(C)O2 2356495626 YBFKSHCNHPNJAP-LIFUSRFLSA-N 482.580 4.990 0 1 JJAF C[C@]12CC[C@H](COC(=O)c3ccccc3)[C@](C)(CCc3ccoc3)[C@H]1C[C@H](O)C=C2C(=O)O 2356527633 KRLNRFUNUIQBKJ-XONHKMQKSA-N 452.547 4.884 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC=C(C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356533632 MVIPGYRWGVEDHK-IVDSKFSHSA-N 475.651 4.796 0 1 JJAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCN 2356765228 DBHKHNGBVGWQJE-QFIPXVFZSA-N 477.579 4.796 0 1 JJAF COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)c(OC)c1 61944711 UMCGMMOQRPEMTC-UHFFFAOYSA-N 456.402 4.703 0 3 JJAF C[C@H](O)[C@@H]1CN2CCc3ccc(-c4ccc5c(c4)OCO5)cc3[C@@H]2C[C@@H]1N(C)Cc1ccccc1 199740718 URELTDNBMOOYMI-PFCIVCCVSA-N 470.613 4.883 0 3 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 205213847 BZJOVADMIDLDLR-UHFFFAOYSA-N 454.486 4.583 0 3 JJAF O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2 1332781 VHYMTONJMUPWNU-UHFFFAOYSA-N 453.589 4.585 0 1 JJAF O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13476891 YMUOECNFFPURFZ-VSFNCYNZSA-N 460.574 4.657 0 1 JJAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C2CC2)c1 13560321 YRPFAUGLERVXFY-UHFFFAOYSA-N 493.994 4.961 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCc1ccc(F)cc1 15955468 YGOQSQVXXSESTK-RRPNLBNLSA-N 481.571 4.819 0 1 JJAF biogenic O[C@H]1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 19360482 JLRAWBWOQSHDSR-VAVYLYDRSA-N 492.610 4.984 0 1 JJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1 35998707 VATOEUXNKZGEPM-UHFFFAOYSA-N 466.589 4.748 0 1 JJAF COC(=O)[C@H](CCSC)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 43064188 YIRPICXYGGVRNO-ZYTNRUGMSA-N 452.620 4.727 0 1 JJAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1 64436449 VLAIFILYVFVDAN-ZNZIZOMTSA-N 459.675 4.761 0 1 JJAF CC(C)(NC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1 68198236 MMSKSKHNOBUUEA-UHFFFAOYSA-N 456.571 4.943 0 1 JJAF CCOc1ccc(CCNc2ncc(C(=O)N3CCCC3)c(-c3ccccc3F)n2)cc1OC 82152103 PYPOUJLDTDUKMF-UHFFFAOYSA-N 464.541 4.581 0 1 JJAF COC(=O)c1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1 103886291 IKWKKADIDMGICU-GCJKJVERSA-N 453.535 4.640 0 1 JJAF O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1 114602124 WASWXYVTAUBCDE-UHFFFAOYSA-N 486.396 4.822 0 1 JJAF CCOc1ccccc1CN1CC[C@H](C(=O)N(Cc2cc(F)c3c(c2)OCCCO3)CC(C)C)C1 148621033 XQVVFZMURUQDTO-QHCPKHFHSA-N 484.612 4.892 0 1 JJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 150017506 DPUPBFOGQNPWHT-UHFFFAOYSA-N 481.604 4.939 0 1 JJAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(C(F)(F)F)cc1 169351535 MYAFDKYPDYIGGE-VPPOCLQFSA-N 464.480 4.689 0 1 JJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CCC(=O)NC3)nn2-c2cccc(F)c2)c1 169707113 IGZDTQTVHXEQTO-INIZCTEOSA-N 456.468 4.645 0 1 JJAF CO[C@@H]1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@@H]1Cc1ccccc1 205483337 JAKRDRISHYDKOJ-JWQCQUIFSA-N 458.583 4.608 0 1 JJAF Cc1ccn2c(C(=O)Nc3cc(-c4noc(CO[C@H]5CC(F)(F)C5(F)F)n4)ccc3C)cnc2c1 217886497 JCQZLSKAJRPHGT-KRWDZBQOSA-N 489.429 4.813 0 1 JJAF COC1=CC(=O)O[C@]2(CCc3ccccc3)[C@H]1[C@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 238734417 RRUNZIZHFVYLTB-KUXCXQDQSA-N 458.510 4.604 0 1 JJAF O=C1[C@@H]2[C@H](C(=O)N1c1ccc(OCc3ccccc3)cc1)[C@H]1c3ccccc3[C@H]2[C@H]2C=CC=CN12 299884706 UHZIXWSEHARNKF-VNGQLYDISA-N 460.533 4.977 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Br)nc3[nH]2)C[C@@H](C)O1 586968012 IZVLZDBNZQYCLT-BETUJISGSA-N 485.411 4.570 0 1 JJAF COC(=O)c1ccc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c2c1OC 587057172 OAVOMLRTUZPOEM-UHFFFAOYSA-N 495.919 4.948 0 1 JJAF CCOC(=O)C(C(=O)OCC)c1nc2cccc3c2c(c1CC(F)(F)F)-c1ccccc1C3=O 587103368 GJVDZFXUEFDRPL-UHFFFAOYSA-N 471.431 4.761 0 1 JJAF COc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2cc1C 587172566 IREKYXLAYHFNKI-MRXNPFEDSA-N 475.568 4.653 0 1 JJAF COc1cc2c3c(c1)O[C@@](CNC(=O)OC(C)(C)C)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417913 NIUZACLABLDINK-SBUREZEXSA-N 474.351 4.625 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1sc(NC(=O)OC(C)(C)C)nc1Br)[C@@H](C2)C3=O 587453169 VJCGKZRZLLCUQI-HZMBPMFUSA-N 467.341 4.750 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1c(-c3ccc4c(c3)OCCO4)nc3ncccn13)CC2=O 587487340 FIWXRERNGPRQFH-QFIPXVFZSA-N 457.486 4.532 0 1 JJAF CCCCN1CC2CN(CCCC)CC(C1)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594519 MRJYQGPBCADUGF-ADJFCPFCSA-N 464.606 4.556 0 1 JJAF C[C@]1(c2ccc(OCC(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595628 PPJIIWSHFGUKNG-LBNVMWSVSA-N 473.525 4.661 0 1 JJAF CC(C)(Oc1ccc2c(c1)CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)O 587596741 RQRJYEKRVIJCDH-AMGIVPHBSA-N 460.482 4.828 0 1 JJAF COc1nc(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587684245 YXYSZOVPBYGQGB-DYBLOJMWSA-N 458.169 4.860 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)(c2cncnc2)N1 587685012 XDOUUTNJSJXDAL-YUNKPMOVSA-N 477.175 4.967 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705863 ZSIHUEJPIOOJTQ-XUSGNXJCSA-N 468.750 4.807 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 587707514 UZDMKQWROYXWPH-PRWKNARSSA-N 488.275 4.659 0 1 JJAF COC(=O)c1ccccc1[C@@]1(c2ccc(O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804172 CPUFUJDMEFEUGT-LFPIHBKWSA-N 470.338 4.907 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@]2(CC(=O)O)c1ccccc1 587828605 PDGWEZYFAYLKDB-BUNUKWNGSA-N 494.360 4.975 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 587867303 AYZALXRZWULJNI-KRWDZBQOSA-N 462.447 4.664 0 1 JJAF CN1C(=O)c2c(nn(Cc3ccc([C@@H]4CCCN4C)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 653708060 WOPLKWAXRNVSIH-SGNDLWITSA-N 495.631 4.624 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)c2cccc(F)c2CCN1[C@@H]1CCSC1 962703535 MYPLTSACLBKDJO-QRQCRPRQSA-N 482.390 4.898 0 1 JJAF COc1cc2c(cc1OC)[C@]1(c3ccccc3-c3cccc(N)c31)N(C(=O)c1ccccc1N)CC2 963159573 QEQSDPUNCZIAJS-PMERELPUSA-N 477.564 4.839 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1cc(C)ccc1OCC(=O)O 963857090 XVHLMUDNJIXJJG-WINIVTDRSA-N 483.561 4.667 0 1 JJAF CC(C)COc1ncc(-c2cn(CC(C)C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl 1857560560 NQTPZRKKOTXCSM-UHFFFAOYSA-N 478.014 4.737 0 1 JJAF CC(C)N1CCc2c(sc(NC(=O)CCNCc3cnn(C)c3)c2-c2nc3ccccc3s2)C1 1857578275 DYLDXNZGUXHMCX-UHFFFAOYSA-N 494.690 4.643 0 1 JJAF Cc1cc([C@@H]2CS(=O)(=O)Oc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1Br 1857606683 NXNYICJWMSGCRS-INIZCTEOSA-N 467.772 4.759 0 1 JJAF COc1cccc(OC)c1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]1[C@@H]2C 2356307854 ZJHOLCKFUGXOQJ-JTEVRRJGSA-N 470.591 4.666 0 1 JJAF CCCCc1ccc(CCc2ccc(O)c(OC[C@H](O)c3cc([C@@H](C)CNC[C@@H](C)O)c[nH]3)c2)o1 2356383421 MFPBVVZMKDMQFY-VKIDHGPPSA-N 484.637 4.627 0 1 JJAF COC(=O)[C@](O)(C[C@@H](C)CCCC(C)=CCCC(C)=CCCc1ccoc1)[C@@](C)(O)C(=O)OC 2356608959 XNPSWLTVIZNGCO-WDDWZANVSA-N 478.626 4.910 0 1 JJAF C[C@@H]1C[C@]2(OC[C@](C)(O)[C@@H]2O)O[C@@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]3(C)[C@@H]12 2356668050 BDOVZLSMDAFYHY-ZJTHKRKOSA-N 486.693 4.746 0 1 JJAF CCc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(C)CCCc1ccccc1 61907352 KQERIACLYVKPLT-UHFFFAOYSA-N 481.644 4.928 0 3 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=O)NC)CC(C)(C)O2 2488214 JAIJJQQFEHJLFS-QFIPXVFZSA-N 455.574 4.842 0 1 JJAF COC(=O)[C@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 3789029 NOJKXRJYQVKQQZ-JOCHJYFZSA-N 457.482 4.971 0 1 JJAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4054680 LKOKJRAMRORLOS-VPUSJEBWSA-N 490.003 4.547 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076248 CRYUUAMSDGDWMY-NSVAZKTRSA-N 471.601 4.818 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4296518 CKUCBNXUVMMSFB-NOZRDPDXSA-N 480.948 4.774 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@@H]3COC[C@H]23)OCO4)cc(OC)c1O 5734245 BMJWRZLUIIQSKY-PMWPQBSLSA-N 461.514 4.699 0 1 JJAF COc1ccc([C@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27735555 CZUNSFMGZFHOTR-VQTJNVASSA-N 483.417 4.675 0 1 JJAF CC[C@@]12C=C(C(=O)OCCCCCO[N+](=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 27900090 HCZVNLRMPGXZKW-NOZRDPDXSA-N 453.539 4.507 0 1 JJAF CCOC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@H]1CC2 28979866 VJFABTBDUNBUDS-LEWJYISDSA-N 498.521 4.750 0 1 JJAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2F)=NN1 29203820 QLYFKQFWCFVZRU-UHFFFAOYSA-N 464.367 4.544 0 1 JJAF COc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)c1 36338719 MLIHNRMUTTYDTK-SANMLTNESA-N 493.604 4.699 0 1 JJAF COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1 40392603 GMZHLYZRKUZVCL-INIZCTEOSA-N 492.503 4.632 0 1 JJAF O=C1N[C@@H](c2cc3ccc(Br)cc3[nH]2)CN[C@@H]1c1c[nH]c2cc(Br)ccc12 40393341 BQZAYRKFIKQDOM-RTBURBONSA-N 488.183 4.676 0 1 JJAF biogenic CCNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40939589 QBSITFVJIIPBDQ-HXUWFJFHSA-N 467.560 4.987 0 1 JJAF in-vitro CN(c1ccc(NC(=O)Cc2ccncc2)cc1OCc1cc(Cl)ccc1Cl)S(C)(=O)=O 45300510 ZMHZPZXVSJQIFP-UHFFFAOYSA-N 494.400 4.544 0 1 JJAF Cc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(C4CCN(C)CC4)CC3)c3ccccc3)ccc12 64528213 XBQIXAIMVHKUER-HHHXNRCGSA-N 472.633 4.528 0 1 JJAF CCOC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1 70077403 PDDGTVRXHQIURJ-UHFFFAOYSA-N 462.593 4.605 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCN2CCCCC2)cc1 82179166 DHXOUWGJPYRCPK-UHFFFAOYSA-N 484.604 4.686 0 1 JJAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NC3CCCCCC3)ncnc21 82189065 SFXIEYQSIVIUIR-UHFFFAOYSA-N 476.503 4.663 0 1 JJAF CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196212 VGMQPJGEQDEGSF-HNNXBMFYSA-N 454.537 4.587 0 1 JJAF Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O 88346137 JDRCCHYIRIYYTG-UHFFFAOYSA-N 492.514 4.581 0 1 JJAF COc1cnc(Cl)nc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 139633702 HVFXRGCDNHTTFJ-UHFFFAOYSA-N 476.846 4.804 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1cccc(F)c1)CC2 144180368 KTAXZEDUIIPNTM-UHFFFAOYSA-N 466.484 4.535 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@H]3[C@@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C 169301742 MUUQATOBEVXSBH-MUOCTFQASA-N 482.573 4.561 0 1 JJAF COC(=O)C[C@@]12CCCN3CC[C@@]4(c5ccccc5N(C(=O)/C=C/c5ccccc5)[C@H]4CC1)[C@@H]32 208253244 JQFSBYHMGGXYFT-YTALIRBPSA-N 456.586 4.564 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12 215502731 JXNFMVUGEKAWQP-UHFFFAOYSA-N 466.466 4.582 0 1 JJAF CC1=CC[C@@H](c2ccc3c(c2)ncn3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 253636245 FSZODVVTFRVMOF-RGZCGWDISA-N 484.637 4.657 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299879708 LCUCNKQNWWGGBU-QLBJFCOMSA-N 454.567 4.568 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1OC)N=C(C)/C(=C(/O)OCC)[C@@H]2c1cccnc1 299882549 PYLQUCKLCGFMFY-DDPFEOOWSA-N 490.556 4.644 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586910795 BGGQIUUDTDWUTH-UHFFFAOYSA-N 453.907 4.656 0 1 JJAF CC(=O)N[C@H](Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)c1ccc(Br)cc1 586986639 YOHFRRBVOYEAFO-OAQYLSRUSA-N 464.367 4.577 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc2O1 587322211 GPEIEGXCFUKKMY-XUZZJYLKSA-N 497.272 4.909 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4cc(C)ccc4O[C@@H]1c1ccc(OC)c(OC)c1)[C@@H](C2)C3=O 587455029 HSTYWEYRATXZJP-XCZVAFSMSA-N 472.493 4.524 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(C1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1)CC2=O 587477209 WOADXIXAWIBQMW-RUZDIDTESA-N 475.582 4.649 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)cc1F 587568270 HDYQURNIFJXEAM-PXNSSMCTSA-N 462.214 4.839 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(Br)c(Cl)c12 587676895 GNXMGKJLDFOTRV-IWEMQMMOSA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2cccc(Br)n2)N1 587684371 QMJHCEPLQCOXGF-RBMQAORRSA-N 469.196 4.599 0 1 JJAF COc1cccc(I)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587736510 ATDMBPYRMYXCCH-XLFHBGCDSA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(O)c(I)c2)N1 587739762 VSXSCMLBEUKXIF-BCTVWOGZSA-N 462.100 4.522 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587770199 RAGKRMAIXHKYTN-APJQNUAFSA-N 489.429 4.793 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587792667 BSHKHCRZPILRMU-NPMXOYFQSA-N 462.359 4.771 0 1 JJAF COc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cc(C)cc(O)c1C2=O 587811669 XEJIHQGUSQQQBZ-XELLLNAOSA-N 498.348 4.687 0 1 JJAF COc1ccc([C@@]2(CCC(=O)CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587811963 YCINAYOZXCPVBQ-QKFKETGDSA-N 478.358 4.589 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)COc1ccc2c(C)cc(=O)oc2c1 587862555 RMGQBTWWZVXDQP-UHFFFAOYSA-N 458.392 4.712 0 1 JJAF COc1cc(-c2nc(C)c(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)s2)cc(OC)c1OC 653717506 BISMXNPTMQIXOD-HNNXBMFYSA-N 471.531 4.674 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(Br)s3)(C(F)(F)F)N12 962677314 ZQSJJUQSRMHPMJ-OALUTQOASA-N 485.325 4.963 0 1 JJAF Clc1cccc([C@]2(c3ccccc3CN3CCOCC3)NCCc3nc4ccccn4c32)c1Cl 962985601 FZMORXVBSLIOFH-MHZLTWQESA-N 493.438 4.911 0 1 JJAF C[C@]1(c2cnn(-c3ccccc3)c2F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180529 QAUKPBSPVQPBQO-PXNSSMCTSA-N 453.823 4.546 0 1 JJAF Cc1cc2c(cc1O)[C@@](C[C@H]1CCCC[C@H]1C(=O)O)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963494105 XHSIFYDAWSNIHY-LRUMHDBSSA-N 491.506 4.843 0 1 JJAF Cc1nc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)n[nH]1 1772587248 DDSIHXGSTVRHGL-FMIVXFBMSA-N 453.531 4.958 0 1 JJAF NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(Cc1ccc(Cl)cc1)C2 1857571633 BCGFXJNQWONXGT-UHFFFAOYSA-N 460.386 4.964 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccccc1Cl)CC2 1857757162 XWLIRIAXGZXTDT-FQEVSTJZSA-N 495.959 4.819 0 1 JJAF CC(=O)OCC[C@]1(COC(C)=O)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@@H]2OC(C)(C)OC[C@]21C 2356478889 WUYMLFYWBTYOAI-QSNYBTJNSA-N 480.642 4.795 0 1 JJAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356623046 RGALWYBFQVYHJV-ZKPDETJSSA-N 450.704 4.771 0 1 JJAF Oc1ccc([C@@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)ccc2[C@@H](c2ccc(O)cc2)[C@H]4O)cc1 2356666781 PFSYEVXKEQDDME-DALQOBCZSA-N 454.478 4.954 0 1 JJAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356801076 RHTMEKROAPLRNA-UCSWRASYSA-N 474.726 4.795 0 1 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCCCC1)O2 763163 UPLCYZBVYWPFEF-ILBGXUMGSA-N 491.632 4.745 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1OC 769315 NTDXWSXRUVHLME-ISKFKSNPSA-N 450.922 4.765 0 1 JJAF C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1 3921115 DTYAFBJXWWLRMA-QMHKHESXSA-N 475.511 4.965 0 1 JJAF in-vivo CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042035 MFHMETPSWSBOFC-LEZVCQOQSA-N 483.612 4.931 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 4202156 QEVSSIDKGGQSPJ-XNMGPUDCSA-N 487.600 4.777 0 1 JJAF O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2C1CCCCC1 6005199 CWFHEWNGCJWWRW-OBDYRVMHSA-N 466.585 4.765 0 1 JJAF CCSCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832276 GMADPUHQLYODDU-UHFFFAOYSA-N 470.558 4.883 0 1 JJAF COc1cc(O)c(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2[C@H](O)C=C(C)C)cc1O 14641706 KAWAJORUQDJNLV-LJQANCHMSA-N 468.502 4.799 0 1 JJAF biogenic CCO[C@]12c3c(OC)cc(OC)cc3O[C@]1(c1ccc(OC)cc1)[C@H](c1ccccc1)C[C@@H]2O 14687659 TZBJOKAAWJZDJI-PHKZOSHGSA-N 462.542 4.781 0 1 JJAF biogenic COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1O 20324386 GUDATJHIDFAUGI-DPOKWSEZSA-N 479.529 4.918 0 1 JJAF O=C(O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 27216370 KOCDAJZXUNJPSG-IBGZPJMESA-N 469.409 4.966 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 45210968 ZAOCKMYTBVSBCS-LJQANCHMSA-N 471.580 4.858 0 1 JJAF O=c1[nH]c(SCCCc2ccccc2)nc(Cc2ccccc2)c1I 49088974 YWGMEXMDNSLZPO-UHFFFAOYSA-N 462.356 4.690 0 1 JJAF CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2nccs2)cn1 64513035 VEOPIESDYGBGFT-FZWTZXBCSA-N 481.618 4.947 0 1 JJAF O=C(O)c1ccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1 64549088 GNTHXFGKJXDJGU-UHFFFAOYSA-N 454.392 4.538 0 1 JJAF O=C(OCc1cn([C@@H]2C[C@@H](c3ccccc3)N(CC3CCCCC3)C[C@H]2O)nn1)c1ccccc1 72139727 PGOUIMJRWRNNGN-OYUWMTPXSA-N 474.605 4.564 0 1 JJAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(Cl)cc2)cc1 84704814 JTCFWINGAILKIQ-XMMPIXPASA-N 486.963 4.688 0 1 JJAF CCCCC[C@@H](C[C@@H](CCc1cc(Cc2ccnc(N)c2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 85629529 IAYLUJZJXDRKDQ-BJKOFHAPSA-N 486.609 4.735 0 1 JJAF biogenic,in-vitro COc1ccc(NC(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C4=CCCC4)cc2)[C@@H]3CO)cc1 95873118 MIUSDJBPCCVFPT-PVHODMMVSA-N 461.606 4.719 0 1 JJAF COc1ccc2c(c1)C(O)=C(C(=O)Nc1ccc(-c3ccc(Cl)c(Cl)c3)cc1)NS2(=O)=O 101331167 XBXICGFOGCUILQ-UHFFFAOYSA-N 491.352 4.826 0 1 JJAF Cc1nc2cc(Cl)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2c(Cl)cccc2s1 103246324 WKTMOEJQKCFRIZ-UHFFFAOYSA-N 464.359 4.576 0 1 JJAF CCO[C@H](Cc1ccc(OC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c1)C(=O)O 114959483 WOWLTEMGRCOGNX-OAQYLSRUSA-N 457.523 4.522 0 1 JJAF CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)C1=O 140718929 CVMRAJSOLFSMNH-UNIVCBNLSA-N 453.631 4.853 0 1 JJAF in-vitro COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21NC(=O)N(Cc2ccccc2)C1=O 141329129 DALDXVZWVAVOKE-TVNWEXPRSA-N 469.379 4.528 0 1 JJAF CC(C)(C)c1[nH]nc2c1[C@@H](c1ccccc1OCCO)N(c1ccc(-c3nccs3)cc1)C2=O 169696779 VAQTVLCOUFGXRC-JOCHJYFZSA-N 474.586 4.952 0 1 JJAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(CO)cc3)cc2)C2CC2)CC1 223642251 NVCINLIIQNEFGJ-UHFFFAOYSA-N 450.579 4.850 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@@H]3C[C@H]4C[C@H]3[C@@H]3[C@@H](C(=O)O)[C@@H]34)ccc2F)cc1F 254043455 NJDXEXYIQVSAJU-NUJBZOJYSA-N 499.598 4.694 0 1 JJAF CC(C)Oc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586978480 UGYVGBQMQICTLE-AWEZNQCLSA-N 469.177 4.823 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)CC(F)F)cc3)nc3ccc(O)c1c23 586987321 VPRMYBPBWGHDMA-UHFFFAOYSA-N 451.450 4.858 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cccc(C(N)=O)c2[nH]1 587074172 UFRCLAKSPJQMNL-DEOSSOPVSA-N 454.958 4.784 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccnc(Br)c3[nH]2)CC1 587092265 UEVRFTIECNHGMM-UHFFFAOYSA-N 479.297 4.526 0 1 JJAF COc1ccc([C@@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587337054 NHJNIUFUOBSCHO-XNMGPUDCSA-N 465.521 4.755 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1 587354755 VPPNGONQSKMXQP-AZGAKELHSA-N 450.462 4.968 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(COc4ccc(I)cc4)o1)[C@@H](C2)C3=O 587428653 PNNABGYANCXKKY-JTSKRJEESA-N 488.277 4.961 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCOCC2)cc1Br 587540117 KOWQWAVCJMMYID-ZJSXRUAMSA-N 482.330 4.694 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cccc(OC)c3C)c(=O)c3ccccc23)cc1OCC 587670594 FVBJAHKIJBMMJV-UHFFFAOYSA-N 458.514 4.866 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F 587724385 HPHVQYHPQYMGCF-LAJNKCICSA-N 454.311 4.769 0 1 JJAF COC(=O)c1ccccc1[C@]1(c2ccc(O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587804174 CPUFUJDMEFEUGT-SHACYNPGSA-N 470.338 4.907 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)s2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587847253 JXJDKKCOKFDXNP-XYZCENFISA-N 477.193 4.753 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccc(F)cc5[nH]4)c3)CC2)CC1 618010460 XJRBCMSIWRALPZ-UHFFFAOYSA-N 463.645 4.558 0 1 JJAF Cc1ncoc1-c1nnc(SCCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)n1C 653804934 WMFCPIPAGHYFMC-GOSISDBHSA-N 481.544 4.743 0 1 JJAF Cn1nc(C(F)(F)F)cc1[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961788115 QLBUJOCRYUJQJZ-QFIPXVFZSA-N 450.505 4.854 0 1 JJAF O=C(O)CCC[C@@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977404 PIMCFAQNWYGKEW-DVECYGJZSA-N 459.876 4.869 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(c1ccc(-n3cccc3C=O)cc1)N(C(=O)c1ccccc1N)CC2 963149243 SWRCRLDSOIVOOJ-SSEXGKCCSA-N 495.579 4.851 0 1 JJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179664 MPCOASGHQQTZAP-SJLPKXTDSA-N 465.777 4.809 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(I)cc2F)N1 963186473 KYJZPGNDAHSZCJ-SWLSCSKDSA-N 499.629 4.791 0 1 JJAF CCOc1cc(=O)n(C)cc1-c1cc(NCCCC(=O)OC)ccc1Oc1ccc(F)cc1F 1772605349 XMFRYHDSTAXQPH-UHFFFAOYSA-N 472.488 4.887 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)C1CCOCC1 1772636561 FEQXRZMYCWCJKY-LBZQVFOQSA-N 457.590 4.638 0 1 JJAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@@H]4C)CC3)s2)cn1 1857748149 KAUPFNDRYSGICT-MBSDFSHPSA-N 493.681 4.556 0 1 JJAF CCc1ccc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4Cl)cs3)CC2)nc1 1911573833 CFVHMSIIDRYTOZ-UHFFFAOYSA-N 479.997 4.602 0 1 JJAF COc1cccc(OC)c1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@H]2C 2356307855 ZJHOLCKFUGXOQJ-KIXBPDKYSA-N 470.591 4.666 0 1 JJAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3[C@@H]2COC(C)=O)CCc2cc(O)ccc2-4)cc(OC)c1O 2356391831 FBBYOUKVOHMURW-MMTVBGGISA-N 492.524 4.670 0 1 JJAF CC[C@H](C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@@H](C)C2 2356396671 RMXHLDWUDHWRRF-OXPGNKJZSA-N 486.561 4.921 0 1 JJAF CC(C)[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 2356859359 STPSGKIPCULXDW-PUCXUZKKSA-N 491.713 4.619 0 1 JJAF CC(C)CCNS(=O)(=O)c1cc(C(=O)N[C@H]2CCc3ccccc32)c(Cl)cc1Cl 590323 UENWWIRFGMDEQJ-IBGZPJMESA-N 455.407 4.735 0 1 JJAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NC2CCCC2)cc1 773905 WRRAGEMZGZUUHB-UHFFFAOYSA-N 452.507 4.715 0 1 JJAF CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2 13473410 UAOPWSFFJRKKGG-AREMUKBSSA-N 474.465 4.953 0 1 JJAF COc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1 13585673 VZFWOGVRKBWPKJ-UHFFFAOYSA-N 452.507 4.670 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](CCc1ccccc1)CCC2 13834017 IDDSQNCCGHUHHL-JIKPDQNKSA-N 478.564 4.664 0 1 JJAF COC(=O)C1(C(=O)N(C)[C@H]2CCCC[C@@H]2N2CCCC2)C(c2ccccc2)=C1c1ccccc1 13911801 LLHSWSRTBINBNJ-ZEQRLZLVSA-N 458.602 4.636 0 1 JJAF CCC(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@H]1C)OCO3 15270703 DFSWEHCESAAJRE-SASJJMKUSA-N 458.507 4.636 0 1 JJAF biogenic N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1 25969782 MHIRPWIZCYBJQX-ILBGXUMGSA-N 496.438 4.760 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28344814 ZNCZVHCYBGHCHA-WJPUGNRLSA-N 469.481 4.924 0 1 JJAF COC(=O)[C@@H]1C[C@H](OCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28524879 QQZAONXNRRTLKS-NAVRMEBKSA-N 480.557 4.654 0 1 JJAF Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc(=O)n2C 29322930 JVAQVSBUXYDHFX-AREMUKBSSA-N 490.394 4.891 0 1 JJAF C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C/CC)oc3C)ccc2C[C@H]1C(=O)O 38401704 FLZRZOXIWXGBOS-MGXYEQLBSA-N 464.562 4.888 0 1 JJAF COc1cc(NS(C)(=O)=O)ccc1Nc1nc2ccc(Nc3ccccc3C(=O)O)cc2s1 58592241 STFNMJGHBBKICO-UHFFFAOYSA-N 484.559 4.862 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 72139421 MWBTYWYGADNQTF-UODIDJSMSA-N 462.594 4.564 0 1 JJAF O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccc(Cl)cc1Cl)C1CC1 73168511 UWRLQDKZLAIUGI-JPYJTQIMSA-N 467.343 4.798 0 1 JJAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129958 NUDLUGRHKZVFPT-INIZCTEOSA-N 462.472 4.869 0 1 JJAF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3cccc(C)c3)s2)c1 82173884 ANAOTXVHWCXCQZ-UHFFFAOYSA-N 489.601 4.808 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198509 LXQPZTUZJUCWPC-GSDHBNRESA-N 472.670 4.657 0 1 JJAF C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1 84709451 NNXDIGHYPZHXTR-ONEGZZNKSA-N 462.550 4.558 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95796483 AVFCLOVKAROERI-UNVFRBQDSA-N 481.612 4.530 0 1 JJAF CC(C)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCN(C)c1ccccc1 96910728 XRVKNFCOIAZDCO-MUUNZHRXSA-N 487.644 4.592 0 1 JJAF COc1cccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccccc3)cn2)c1C 103026260 XSZBTFAJWQLANB-OPXMRZJTSA-N 498.627 4.819 0 1 JJAF Cc1nc(Nc2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)cc(N2CCOCC2)n1 169697267 AQMQQBLCOUAJDA-UHFFFAOYSA-N 456.909 4.802 0 1 JJAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2C(F)(F)F)c(F)c1 224791798 QOHLIIGLWPVLHY-UHFFFAOYSA-N 468.476 4.628 0 1 JJAF CCc1nn(Cc2ccc(C(=O)N[C@@H]3CC[C@@H]4CCCC[C@H]4C3)cc2)c(CC)c1CC(=O)O 261079102 BJCCZURFAHJJJW-ILWGZMRPSA-N 451.611 4.772 0 1 JJAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c(Br)cnc(Br)c2[nH]1 586963088 JUXRFUSSIVSSRN-QMMMGPOBSA-N 459.167 4.530 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)C(C)(C)C 587206878 YRIHXOBBZQNXCK-SNVBAGLBSA-N 476.213 4.965 0 1 JJAF COc1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1 587539101 HOUDMMFVBNYZIA-SIKLNZKXSA-N 457.276 4.875 0 1 JJAF COC(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539995 GPLVMYDZUJDCCJ-NZQKXSOJSA-N 469.287 4.575 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584665 ADEWWRZJOOHGSX-IBVKSMDESA-N 451.519 4.904 0 1 JJAF O=C(O)CC[C@@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611134 FMHGJPOMFNQYKI-RXVVDRJESA-N 475.316 4.938 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587618062 MIOULMUETWKLRS-KCWPFWIISA-N 484.533 4.604 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587745594 WXVIRWWHMDKHHH-WHEQGISXSA-N 463.347 4.543 0 1 JJAF COCOc1cccc([C@]2(c3ccccn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587770421 JMHIQVWJMGAGKJ-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587789916 BBMNXMNKOFEJJK-BIBXISHDSA-N 475.314 4.785 0 1 JJAF COc1ccc([C@@]2(CC(C)(C)C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587804295 ANLSJZOHBUOZPU-MCMMXHMISA-N 450.348 4.876 0 1 JJAF Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3cc4ccccn4n3)nc(Cl)c2C)s1 653803250 AOIAZTJBMMPHQA-WBVHZDCISA-N 454.987 4.954 0 1 JJAF Cc1cccc(-n2ncc3c2CCC[C@@]32N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1C 962634387 JVYHDWCFZVGXGO-HOYKHHGWSA-N 471.479 4.567 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(F)cc21 962698962 DJKPSAUOHAIEQN-FDDCHVKYSA-N 498.448 4.971 0 1 JJAF CCC[C@H](N1CCCC1)[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760074 CRTJADNWTZXHNQ-PBXXJUDPSA-N 474.523 4.569 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(Cl)c(Cl)c2)(c2ncco2)N1 962967475 NIIOXNAZJDLSBK-KUHUBIRLSA-N 459.663 4.804 0 1 JJAF CCOC(=O)CC[C@]1(c2ccccc2CN2CCSCC2)NCCc2c1sc(C)c2C 963005381 DWKDFVUKBBXHQS-RUZDIDTESA-N 458.693 4.646 0 1 JJAF CCOC(=O)c1ccc([C@]2(CCc3ccccc3OC)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963023730 KPGZJVCKFFZHNQ-CHJDUVSTSA-N 484.596 4.802 0 1 JJAF C[C@@]1(c2ncc(F)cc2Br)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168144 GDAGYOWPSASLBK-BDJLRTHQSA-N 467.644 4.518 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)C(C)(CCC(=O)O)CCC(=O)O 963863008 LZZDSWXARKAGRL-WXTAPIANSA-N 491.581 4.583 0 1 JJAF CC[C@@H](C)NC(=O)c1cc([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963904013 MYQJAILHMTWWGY-IQLKFUDHSA-N 483.609 4.751 0 1 JJAF COc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccc(F)cc3)cs2)C(C)C)cc(OC)c1OC 1772580687 XMOPFUXQZOUCNK-FQEVSTJZSA-N 487.553 4.687 0 1 JJAF CN(C)c1ncc(-c2ccccc2[C@H]2CCCN(C(=O)c3ccc(OCC(F)(F)F)nc3)C2)cn1 1772642332 JVFVURNSUXFBIR-SFHVURJKSA-N 485.510 4.566 0 1 JJAF Cc1nc2ccc(C3CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2C)[nH]1 1857544838 HTHRWVNKTGKYAS-CQSZACIVSA-N 492.567 4.735 0 1 JJAF CN(C)CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(O)cc5)cc4c32)cc1 1857556531 IRJAIHMPYBIVTD-UHFFFAOYSA-N 453.498 4.610 0 1 JJAF CCOC(=O)[C@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccc(F)cc3)c21 1857771845 HNPXJDFVFVHUPC-MUUNZHRXSA-N 470.548 4.529 0 1 JJAF O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857773462 GBQJCMTWZANREL-UHFFFAOYSA-N 461.537 4.645 0 1 JJAF COCCC[C@@H]1Oc2ccc(OC)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC3CCCC3)cc2[C@H]1O 2356360699 LTZUTNPQMVWMEZ-UPPVEEHQSA-N 484.589 4.596 0 1 JJAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@H](C)C=CCC(C)C)[C@@]3(CO)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 2356789279 DCMPBSVLURUTNS-UYJCPXIRSA-N 476.698 4.874 0 1 JJAF CCNC1=N[C@@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1 199429356 MZFAOJHSUCCWHJ-NRFANRHFSA-N 459.512 4.935 0 3 JJAF CC(C)CN(CC(C)C)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048864 PHDBDWNOFGEGMY-UHFFFAOYSA-N 479.625 4.686 0 1 JJAF CC(C)N1[C@@H](C)CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H]1C 13796128 BPBUZZRTGQJFRD-CALCHBBNSA-N 488.032 4.724 0 1 JJAF NCCCCCCCCCCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)Cc1ccccc1 13835263 USBYHOPUMAFNHI-MHZLTWQESA-N 481.681 4.638 0 1 JJAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(CC=C(C)C)ccc2c1[C@H](O)[C@@H]1NC(=O)[C@@H](C)NC1=O 14855831 FAJDKWDVIHHSTP-YWWLGCSWSA-N 477.649 4.685 0 1 JJAF biogenic CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(CC(=O)C[C@@H](O)CCC)cc(O)cc1O2 14883538 YMLNATSXXLKQEE-HNNXBMFYSA-N 486.517 4.516 0 1 JJAF biogenic N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 25968184 XKTFBARBMJMPTK-RCZVLFRGSA-N 496.438 4.760 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCC)O1 27552904 UPGFSDYCNLVAHR-QAMOPSRGSA-N 450.616 4.958 0 1 JJAF O=C(/C=C/c1cccnc1)NCCCCN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1 27648512 JJHIAKYLUPUQOV-BVEXFFHSSA-N 472.608 4.538 0 1 JJAF COC(=O)c1cc(C(=CCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC 28711667 WOKRKDWPWLPAQX-UHFFFAOYSA-N 494.544 4.650 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCC[C@H](Nc4ccccc4)C3)cc2)cc1 34801744 LJNWPYWHBAYDNO-KJOQGJGQSA-N 494.613 4.765 0 1 JJAF Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)cc3)c21 49070037 XFIKCIOAHAQEJQ-UHFFFAOYSA-N 481.516 4.761 0 1 JJAF COc1cc(C(=O)N(C/C=C(\C)c2ccccc2)CC[C@@H]2CCCN2C)cc(OC)c1OC 84614428 JWIWHXDOHRMGSW-CEMPLAKHSA-N 452.595 4.742 0 1 JJAF O=C(OCCN(N1CCCCC1)N1CCCCC1)c1cc2ccccc2n1Cc1ccccc1 87722982 CKXHVUTTYIQBFL-UHFFFAOYSA-N 460.622 4.950 0 1 JJAF O=C(Nc1nccs1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 96258233 VXFDNCZLWBUTPK-UHFFFAOYSA-N 450.608 4.531 0 1 JJAF Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)c1 100705874 DLEQXLOFWYPWOC-UHFFFAOYSA-N 459.531 4.875 0 1 JJAF O=C(O)CCN1CCC2(CC1)COc1c2ccc(OCc2c(Cl)cccc2Cl)c1F 113582033 MZZPELBXKNMFLC-UHFFFAOYSA-N 454.325 4.912 0 1 JJAF Cc1cc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 116589154 WOIUNXWLAHJGPB-SCLBCKFNSA-N 450.482 4.567 0 1 JJAF C[C@H](CC1CCCCC1)N(C)C(=O)COCCOCC(=O)N(C)[C@H](C)CC1CCCCC1 169335656 ZLRIMWVQHLSIHZ-FGZHOGPDSA-N 452.680 4.654 0 1 JJAF Oc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1 169352527 GEVYUSHAKOOUER-UHFFFAOYSA-N 488.555 4.595 0 1 JJAF COc1cccc(COC(=O)[C@H]2C(C)=NC(=O)N[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 169729925 ZZQQWGNZKSNZOE-UIOOFZCWSA-N 488.540 4.868 0 1 JJAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\CCCC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C 195512118 RALXUFVWILFUQT-YTAABBAMSA-N 463.618 4.762 0 1 JJAF CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4ccc(N)cc4)n[nH]3)ccc21 473105287 RNUKESVXGUDKEO-MHZLTWQESA-N 457.553 4.976 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(C(F)(F)F)cnc3[nH]1)C(=O)OC2 586915215 IRWCFRBSCXRYDH-NYYWCZLTSA-N 461.440 4.791 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(/C=C\S(=O)(=O)c5ccccc5)[nH]c4c3)o2)cc1 586924379 PIPBWBAQSPKPFB-YPKPFQOOSA-N 458.499 4.733 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587041828 GQWCWKRDJKRWAQ-NSHDSACASA-N 452.296 4.844 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc3c(O)cccc3C1=O)O2 587409646 SBZXBCGZFAWPGX-AMAALNMCSA-N 471.509 4.599 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@]3(c4ccsc4)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587411433 ZUCKLLWLMSYKJB-VWLOTQADSA-N 478.595 4.895 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1ccc(I)cc12 587573569 ZTPVZQPEMYBHAB-DENIHFKCSA-N 470.262 4.800 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587761087 OHCILMALKPUHAS-FATZIPQQSA-N 459.359 4.804 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)c1ccncc1 587778613 NJULWOLTHDDTRB-DMZKTXOQSA-N 471.326 4.835 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(C)c(F)cc2[nH]1 587788288 VXHQSXALHMHZCJ-UHFFFAOYSA-N 452.438 4.985 0 1 JJAF CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@H]1CCC[C@H]12 653701719 RJKWLGFYXTZMOU-BJKOFHAPSA-N 489.583 4.920 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1ccncc1Br)N2C(=O)OC(C)(C)C 962706548 JMKSQCGEYHXVBF-WMZHIEFXSA-N 491.357 4.724 0 1 JJAF CCCC(=O)Oc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@H](C(=O)C(F)(F)F)Cc1ccccc13 962729026 GHQMGTOLSXIAAC-CPJSRVTESA-N 482.458 4.852 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12CS[C@@H](C(C)(C)C)C2 963061818 FVHVSOJGWPHTJQ-QBKLZVOZSA-N 488.650 4.912 0 1 JJAF COc1cccc([C@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963529890 ZOPAGEHDXAMGCP-GBXCKJPGSA-N 457.448 4.619 0 1 JJAF O=C(N[C@H]1CCSC1=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772617734 QBXZFSMEQSGGRG-CRWWQRIJSA-N 455.543 4.634 0 1 JJAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@H](O)[C@H]3CC[C@@H](C(N)=O)CC3)s2)c1 1772652112 QLAPEAYGMXJPRF-BIENJYKASA-N 491.539 4.996 0 1 JJAF O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nn1 1857539302 QFWGNUHJRKVYAB-RUZDIDTESA-N 488.538 4.906 0 1 JJAF O=C(c1ccc(OCC2CC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1 1857559513 GHSSANSNLMPVCZ-SANMLTNESA-N 454.570 4.571 0 1 JJAF Cc1nc2ccc(C3CCN(CC(=O)O)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857580382 BCGILTZVZXUZIR-OAHLLOKOSA-N 472.511 4.816 0 1 JJAF C[C@@H](c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1)N(C)c1ncc2c(=N)[nH]c(=N)nc-2[nH]1 1857602263 RRLPWTRCHCAERT-SFHVURJKSA-N 493.571 4.765 0 1 JJAF CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@@H]1c1cc(Br)ccc1F 4152659 LZAOTHLEQNWPOO-PZJWPPBQSA-N 463.347 4.995 0 1 JJAF O=c1c2ccccc2nc(-c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)n1-c1ccccc1 5983635 DFXHJVORRVSVOW-UHFFFAOYSA-N 492.969 4.604 0 1 JJAF COc1ccc(N[C@@H]2Oc3cc4c(cc3[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2C)OCO4)cc1 16958705 XWPTTYCGUZLNFK-GGXLCCHDSA-N 465.502 4.745 0 1 JJAF Cc1ncccc1/C=C/C(=O)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 27655340 XMVXEBSJYXSWHT-WUKNDPDISA-N 468.645 4.707 0 1 JJAF COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CC[C@@H](N(C)C)C5)nc4)coc3c2)c(C)c1 34662312 IWTJRMXHBXEEPY-OAQYLSRUSA-N 455.558 4.979 0 1 JJAF Nc1ccncc1[C@@H](O)CNCCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1 40894122 BNYJUFJWBMUKOE-SANMLTNESA-N 475.589 4.606 0 1 JJAF COCCCN(Cc1ccccc1-c1ccc(CN(C)CCN(C)C)cc1)C(=O)Cc1ccccc1 40901285 VENNTGAOEMSNFB-UHFFFAOYSA-N 487.688 4.955 0 1 JJAF COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)cc(Cl)c3)s2)cc1OCCO 43119899 NGLFQHOZSPQMIO-UHFFFAOYSA-N 453.347 4.673 0 1 JJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1 45226754 WIQUJCPYZJQRSA-QHCPKHFHSA-N 453.631 4.799 0 1 JJAF O=C(N[C@H]1COCC[C@@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F 72318443 JXHKGXLQMUCFQA-IRXDYDNUSA-N 450.423 4.585 0 1 JJAF C[C@H](C(=O)NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 73239763 IQSUNUXFEAZUEU-INIZCTEOSA-N 490.547 4.917 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143430 WTHQJYUZEPFDOS-LMVRJCEZSA-N 496.652 4.960 0 1 JJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Br)cc2)cs1 82194435 PLVYLBPOEUZMBO-CVAIRZPRSA-N 480.472 4.845 0 1 JJAF O=C(O)C[C@](O)(C[C@@H](O)CCCCCn1c(-c2ccccc2)cc2cc(Cl)ccc21)C(=O)O 95553292 OXVMIEMWSAKKMG-NBGIEHNGSA-N 473.953 4.564 0 1 JJAF CN(C)CCOC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1 95572978 CKACSOYTRRQOEP-UHFFFAOYSA-N 476.461 4.559 0 1 JJAF CN(C)C(=O)c1cc2c(c(-c3cccc(C4=CCCC4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 95898835 PGDAOJJPUPXGSS-OHWKKVTOSA-N 481.662 4.719 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)[C@H]1CC[C@H](C2)N1 113222926 LUSVSXJLMUNVPR-OXQOHEQNSA-N 480.490 4.671 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)N2CCSc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1 114517280 IYLIEMKVPJXZDH-UHFFFAOYSA-N 482.583 4.555 0 1 JJAF CC(C)N(CCS(=O)(=O)c1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O)C(C)C 114800681 YAUAVWKIKOTYFT-UHFFFAOYSA-N 477.630 4.802 0 1 JJAF O=S1(=O)C(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)=Cc2ccccc21 115234095 FGBBHEQHQLXNDK-UHFFFAOYSA-N 497.491 4.821 0 1 JJAF COc1ccc([C@@]2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)cc1 140053248 IWEKXLBSCXDRCW-JOCHJYFZSA-N 468.541 4.795 0 1 JJAF CCC[C@@H](Oc1cnc(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 169694315 UZLOLFXEOGTMRG-HXUWFJFHSA-N 490.482 4.719 0 1 JJAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCCO)C5)nc32)CC1 169700153 ZZXOJMDHTLVJPY-PUZFROQSSA-N 471.609 4.610 0 1 JJAF O=S1[C@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)[C@@H]1c1c2c(O)n(-c2ccccc2)c1O 169727710 IYPLXRXLWNGEGV-RZVXCUBUSA-N 457.507 4.769 0 1 JJAF Cc1ccccc1Cc1nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2c1CCC2 201147357 FRZVZDAANFFARF-UHFFFAOYSA-N 453.512 4.605 0 1 JJAF Cc1cn2c(nc1=O)O[C@@H]1C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 253697313 QGWFVDWBPROXTQ-RGSZASNESA-N 466.537 4.609 0 1 JJAF C/C=C(\C(C)C)[C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257428225 GQSRIBUSVVSLSQ-OHTQABPTSA-N 462.715 4.937 0 1 JJAF endogenous,in-man CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 586931653 HZSBADDFUGJAOE-UHFFFAOYSA-N 464.572 4.669 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1C=O 586967865 GPWJXUJKUMVYCD-FQEVSTJZSA-N 454.943 4.598 0 1 JJAF CCCOc1cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cc1Br 587150309 RZNGYWBNGZECMR-CYBMUJFWSA-N 464.310 4.909 0 1 JJAF CC1(C)C(=O)Nc2ccc([C@@]3(CCC(=O)O)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc21 587346210 HZDBPQVWOWARID-RBJSKKJNSA-N 489.499 4.880 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2c(Br)cc(Br)cc21 587457741 CCWMCMVWHNWDBK-IBGZPJMESA-N 481.140 4.683 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587558415 RVXLLBLLFXGERT-RDGATRHJSA-N 452.434 4.652 0 1 JJAF Cc1cccc2nc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(Br)n12 587683960 PYECUULVNLGVFW-FVMDXXJSSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)N1 587712844 RAIGFIHBKNNQBX-BBATYDOGSA-N 480.321 4.722 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc(I)c2)N1 587738173 KVGWVEASWGCBLP-ZKANADHPSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587771886 GNMSZOLCWMVNHN-VFPDKUSMSA-N 453.396 4.985 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(C4CC4)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[nH]1 587801674 HTIVMWKUGWESIF-KPWVOAKYSA-N 473.346 4.831 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587850479 QIUXLQHKVASCJY-WAIKUNEKSA-N 474.395 4.840 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 653794533 UKTLMQICPPERPB-GOSISDBHSA-N 451.495 4.770 0 1 JJAF O=C(O)[C@H]1Cc2cnccc2[C@H](C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471289 CWRHBTBILXUAKB-FGZHOGPDSA-N 468.431 4.945 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@H](c2cc(Cl)c(=O)n(Cc3ccc(Cl)cc3)c2)N1)C(F)(F)F 962730941 PMCRGJSGRSMLAU-PMACEKPBSA-N 481.301 4.939 0 1 JJAF CCOC(=O)CC[C@]1(c2cccc(C)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962924225 OGEMEBMHKJEYPP-LBNVMWSVSA-N 475.541 4.679 0 1 JJAF Cc1ccc([C@@]2(CCn3cncn3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962960390 UJICMKGFDKMGQU-XMMPIXPASA-N 456.512 4.591 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@H](c3ccc(-c4ccc(S(=O)(=O)Nc5ccccc5)cc4)o3)c3cccc1c32 963015552 BRQLFCQQUXTDNY-HMILPKGGSA-N 499.592 4.890 0 1 JJAF CCn1ncc(Cl)c1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023255 SNCJGFLFPDILFJ-SIKLNZKXSA-N 483.355 4.932 0 1 JJAF Cc1ccnc2c1CCN[C@]2(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1 963070410 NLTXYRQEFDETAF-XMMPIXPASA-N 472.580 4.682 0 1 JJAF CC1(C)CCc2c(sc(N)c2[C@]2(c3ccncc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C1 963228130 IAUPDDKFTOTVCT-SKCUWOTOSA-N 484.625 4.679 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(c2ccccn2)CC1 1772593758 CWCCDRQWUHCXRE-UHFFFAOYSA-N 479.462 4.798 0 1 JJAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2 1772605663 VNFBXGOGQPZICH-UHFFFAOYSA-N 475.495 4.746 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NCc3ccncc3)CC2)c1)c1ccc(Cl)cc1 1772608445 WDXXQBBIBDCPQI-UHFFFAOYSA-N 462.981 4.516 0 1 JJAF Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1 1857603123 XFLAQLCDMJRPFH-HXUWFJFHSA-N 478.478 4.821 0 1 JJAF COc1cc2c(cc1OC)-c1nc3ccc(Br)cc3c(NCCCN(C)C)c1C2 1857610265 KNFVMHCXJBNTOL-UHFFFAOYSA-N 456.384 4.949 0 1 JJAF NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl 1857758786 JFFJZAFZPSZSOW-UHFFFAOYSA-N 486.018 4.555 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)C[C@H]3CC[C@@H](CO)[C@@](N)(C2)[C@H]31 2356728057 XPIUMIGNFHSDGX-VKGTUVBRSA-N 467.698 4.687 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4045117 JERFCRJIUVYZRB-HGGVDMMUSA-N 459.590 4.521 0 1 JJAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4055732 IJMVAAQZOVCWNU-AZGAKELHSA-N 475.976 4.714 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NC[C@H](O)CC 4151928 IJDTUWMWPSZACF-PWMMPXSUSA-N 458.558 4.731 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H](C)CN(C)C 4212263 GFGRHAYIQQUOFX-RXYZOABWSA-N 498.462 4.547 0 1 JJAF CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[P@](=O)(COCCn1cnc3c(N)ncnc31)OC2 13677707 SHYJAJVCEXLKIR-XIFFEERXSA-N 473.514 4.780 0 1 JJAF CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 15954791 JHWCFENHBBCKQD-ZJSXRUAMSA-N 480.406 4.806 0 1 JJAF biogenic Cc1cccc(N2CCN(CC[C@H]3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)n1 26402386 MYOHXLPXBUIRDU-DEOSSOPVSA-N 468.601 4.999 0 1 JJAF O=C(NC1CCN(C(=O)CCc2ccc(F)nc2)CC1)[C@@H](c1ccccc1)C1CCCCC1 28818799 IFFJKARLWFETLS-SANMLTNESA-N 451.586 4.625 0 1 JJAF CN(C(=O)[C@H](C(=O)Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1 28951647 TXGMXQHTEGUPQK-SANMLTNESA-N 478.552 4.906 0 1 JJAF C[C@H](CCCN[C@H]1CCCO1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978171 HOWVLOSTTSZSKZ-OPAMFIHVSA-N 487.449 4.576 0 1 JJAF O=C1C[C@H](C(=O)O)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 29463784 LPZJRXGKARUVCP-AREMUKBSSA-N 455.466 4.811 0 1 JJAF Cc1nn(-c2cc(Cl)cc(CCC(=O)NCCO)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12 40430048 VDGVHPMRIRMMNM-KRWDZBQOSA-N 477.996 4.597 0 1 JJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1 45319287 ZKTYESLPEFGZHH-DEOSSOPVSA-N 479.600 4.601 0 1 JJAF O=C(Cc1cccc2ccccc12)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21 45322025 FBJWTGVIDGNVJI-DEOSSOPVSA-N 462.597 4.804 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(c4cccc(C(F)(F)F)c4)C[C@@H]3C2)n1C 64548727 MHPHRNFSAZNRAT-XMSQKQJNSA-N 477.556 4.943 0 1 JJAF O=C(O)c1ccc(CN2C(=O)c3ccccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 66166724 DTLPBFGEJKCDFJ-HHHXNRCGSA-N 477.944 4.684 0 1 JJAF CC[C@@H](C)NC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1cc(OC)c(OC)c(OC)c1 82144582 VXHSCRPFTFLELC-GOSISDBHSA-N 478.593 4.661 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCc2ccccn2)cc1 82190164 SIVXUSAHOTVODK-UHFFFAOYSA-N 470.558 4.591 0 1 JJAF O=C1N[C@H](c2ccccc2)COCc2cnnn2CC[C@@H]1Cc1ccc(-c2ccccc2)cc1 95663945 ZGAPOYBWTLREBX-VPUSJEBWSA-N 452.558 4.582 0 1 JJAF CC(C)N1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(F)c(F)c3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338151 KKFDZFRBUBMBSX-HCRBLMMWSA-N 492.557 4.669 0 1 JJAF CCc1cc2c(cc1N1CCC(N3CCC(O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114801815 YMQXOXOYYPXPIG-UHFFFAOYSA-N 496.655 4.898 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1 139046042 ACKVXGPAJDTDKC-RUZDIDTESA-N 458.537 4.934 0 1 JJAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3[C@H]2COC(C)=O)CCc2cc(O)ccc2-4)cc(OC)c1O 238739450 FBBYOUKVOHMURW-NGOKVRLYSA-N 492.524 4.670 0 1 JJAF CC(C)Oc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1 299831963 JLSIPJIRHNZXIM-SANMLTNESA-N 466.459 4.704 0 1 JJAF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C(=O)C[C@@H]2[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]13 299834450 JFHBSJAGBQCWDN-GMGVAZNHSA-N 486.693 4.914 0 1 JJAF CC(C)CCOc1cc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2cc1Br 586931493 FSIYLRGJZZZDHQ-UHFFFAOYSA-N 496.427 4.580 0 1 JJAF Oc1nc(O)c2ccc(-c3c(O)nc4ccc(Br)cc4c3-c3ccccc3)nc2n1 587366816 QLTZFKGZFACMGL-UHFFFAOYSA-N 461.275 4.786 0 1 JJAF COC(=O)c1cccc(OCCOc2cccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2)c1 587399570 KYKNPRLXGCQAIL-HHHXNRCGSA-N 461.514 4.702 0 1 JJAF COc1cc2c(cc1I)CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587506128 NPWMMSYPDTUSJG-JOCHJYFZSA-N 460.311 4.986 0 1 JJAF COc1ccc(I)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587570313 OILHGSZLYLSJMD-WIYYLYMNSA-N 474.250 4.708 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(CC(=O)N2CCCC2)c2ccccc12 587594456 MHSYFIRDGYPZOA-LBNVMWSVSA-N 468.509 4.672 0 1 JJAF CSc1ccc([C@]2(c3[nH]c(O)nc3C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587613651 OODGGMMSMWPJOA-CPJSRVTESA-N 460.511 4.757 0 1 JJAF O=C(c1c(-c2ccc3c(c2)OCO3)[nH]c2c1c(Br)cc1n[nH]cc12)C(F)(F)F 587621792 JBUZQILFTRLBMR-UHFFFAOYSA-N 452.186 4.947 0 1 JJAF O=C(c1ccc(COc2ccccc2Br)o1)n1ncc2ccc(Cl)cc2c1=O 587651482 UYGWESWTSRVCEP-UHFFFAOYSA-N 459.683 4.673 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587757587 ABULYRCPDBQHHD-LFVRLGFBSA-N 459.359 4.804 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803717 BOZDDSOEFRCUJN-JBEBIEQOSA-N 470.338 4.651 0 1 JJAF CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1 621431485 MIXGPOPXYOEMDA-UHFFFAOYSA-N 466.973 4.766 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@]1(CCC2)c2cccc3c2C[C@H](CNC(=O)OC(C)(C)C)N1C3 962638086 PRJGUPNYGDXJRZ-GDJIYFAZSA-N 480.605 4.557 0 1 JJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1cccnc1N1CCN(Cc2ccccc2)CC1 962719273 YPJOULQRFUCISZ-NEKDWFFYSA-N 488.676 4.996 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ccc(Cl)cc2)(c2cnccn2)N1 962926048 LBPBMYCKVLDKGT-JYFHCDHNSA-N 473.916 4.519 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(CSc2nnc(-c3cnn(-c4ccccc4)c3N)o2)N1 962962316 UQIWIXNJCIFRGR-DXPJPUQTSA-N 485.617 4.918 0 1 JJAF COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4o3)C[C@@H]2CCc2ccccc2)c1 1857585445 WNEDSMBCJIBFBF-DEOSSOPVSA-N 498.579 4.936 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)N5CCC(N)CC5)cc4)cc3n2)cc1Cl 1857587108 VMXQKMOBDMOKPW-UHFFFAOYSA-N 490.991 4.902 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NCc1ccccn1)CC3 1857628131 SOWNVXKHEAQJDS-FQEVSTJZSA-N 452.583 4.702 0 1 JJAF 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479.631 4.701 0 1 JJAF O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1 299833127 HRSBAPZLUYCLLN-RZDIXWSQSA-N 454.958 4.907 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Cl)c(F)cc2[nH]1 586956758 UWSNTSRENKBKBI-UHFFFAOYSA-N 457.914 4.782 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(Br)ncc3[nH]2)c1 587050159 VBYNZMPUGOEMFB-VOTSOKGWSA-N 462.735 4.764 0 1 JJAF Cc1csc([C@](O)(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)C(F)(F)F)n1 587094686 SSRGWDXULYEUKR-CYBMUJFWSA-N 490.223 4.982 0 1 JJAF Cc1nccc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc12 587237454 JZQNKWYPXIZMOV-UHFFFAOYSA-N 454.530 4.811 0 1 JJAF N[C@@H](Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)O 587338894 SWRLMFKCOUJEHX-UJCCJREASA-N 497.522 4.788 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1c(Br)cnn1Cc1ccc(Cl)cc1)[C@@H](C2)C3=O 587412979 LCTLTQILVFIWBF-YCRPNKLZSA-N 459.727 4.845 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(Cc4ccccc4)CC3)nc1)CC2=O 587473743 BVMLTTKCBNPNRA-SANMLTNESA-N 457.574 4.768 0 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KFTCQKGLZKQBNY-XPNORVLBSA-N 486.561 4.827 0 1 JJAF CCN(CC)CCN1C(=O)[C@@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734931 TYLZCCFVRQZFJF-XZOQPEGZSA-N 477.026 4.802 0 1 JJAF CC[C@H](C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CCN1C 28953894 SIDVBQDFMHLOEZ-NBGIEHNGSA-N 475.637 4.723 0 1 JJAF O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cc(F)cc(F)c1 45193298 IBNRYRZHCBFSCY-UHFFFAOYSA-N 451.517 4.631 0 1 JJAF Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12 49071708 KSNPWIDVLPHDGT-UHFFFAOYSA-N 471.521 4.872 0 1 JJAF O=C(c1ncc(I)o1)[C@@H]1CCc2cc(OCc3ccccc3)ccc2C1 71318093 VUFZHHXQFWWNBS-QGZVFWFLSA-N 459.283 4.846 0 1 JJAF Cc1ccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)cc1 71788631 FJJVFLCKNCGVDH-JOCHJYFZSA-N 461.953 4.949 0 1 JJAF COc1cc(-c2nc(NCCc3ccc(C)cc3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144453 PEFXZLSPGMWBBW-UHFFFAOYSA-N 490.604 4.759 0 1 JJAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc(-c2ccccc2)cs1 95583268 JEGLSFWNRZCXHI-UHFFFAOYSA-N 478.624 4.735 0 1 JJAF O=C1[C@@H]2[C@H](c3ccccc3)NC3(Cc4ccccc4C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 100989284 HEPQVZVAIWEDTC-VABKMULXSA-N 463.364 4.981 0 1 JJAF CC(C)CN1C[C@H](c2ccc(F)cc2F)[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccccc3)[C@H](C)C2)C1 101338130 LGJJRZMNJBKZJQ-CRWYYUFWSA-N 470.604 4.638 0 1 JJAF O=C(O)c1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1 103244414 RDOXRIYYIBWLJA-UHFFFAOYSA-N 498.332 4.500 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 104550817 PSFIYYRCPKUSEH-ACGYNYJZSA-N 486.653 4.531 0 1 JJAF Cc1nn(Cc2ccc(C[S@](=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O 113988980 LTNBNHCMPABEFI-WJOKGBTCSA-N 450.482 4.502 0 1 JJAF CC#Cc1csc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1 141002531 FQQLRFSNLHMHFY-OFHXQBPLSA-N 461.631 4.679 0 1 JJAF Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1 166593410 XCJDJVFPPOKBIU-UHFFFAOYSA-N 459.424 4.657 0 1 JJAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)N[C@H](c4ccccc4)C4CCCCC4)cc23)c1 167143638 AMBHMKBAQYCDDP-RUZDIDTESA-N 488.613 4.929 0 1 JJAF CC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@H]2O[C@@]23C=CC(=O)OC(C)(C)[C@@H]3CC4)OC1=O 205371279 MDDFQCOHRNRWDJ-WZXVGNBZSA-N 496.644 4.951 0 1 JJAF Cc1c(N(Cc2ccc3cn[nH]c3c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12 261096580 FMYOLDUJKYLMAK-UHFFFAOYSA-N 472.526 4.513 0 1 JJAF COc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587239311 VSGAUXQSFBFPBM-UHFFFAOYSA-N 495.495 4.801 0 1 JJAF CCCOc1c(I)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587386616 KVOLJLHHUBRYFE-QGZVFWFLSA-N 467.303 4.686 0 1 JJAF COC(=O)[C@@H](C[C@@]1(c2ccc(OC)cc2)CC(=O)c2cc(C)cc(N)c2O1)c1ccc(OC)cc1 587402195 APWSWRFEDSGUQQ-FIPFOOKPSA-N 475.541 4.802 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(O)c2ccc3c(O)nc(O)nc3n2)C1 587561034 KCSZJEIKCQEKFX-PZDPEYFFSA-N 493.604 4.518 0 1 JJAF COCOc1cccc([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588881 UQZVIQAKOGDTHC-SHQCIBLASA-N 455.466 4.675 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)cc1OC(C)=O 587679806 SHUSYBXEFADMGV-ZRNGKTOUSA-N 487.163 4.908 0 1 JJAF CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cc(Br)c21 587688157 WYQLEGAXZPWIAF-BIBXISHDSA-N 482.191 4.803 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587710566 STDVBWKSTUPSAF-WLRWDXFRSA-N 471.292 4.659 0 1 JJAF CCOC(=O)[C@]1(c2c(F)cccc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587723169 WJBXRVGAKRODFX-DGIBIBHMSA-N 489.154 4.831 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3[nH]nc(I)c23)N1 587736109 YVHSNZKUVVWRQI-ZKANADHPSA-N 486.126 4.693 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)cc12 587829084 VWFIYIMGQHSBOU-OIRASMEMSA-N 466.306 4.657 0 1 JJAF COc1ccc2cc(OCC(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)ccc2c1 587868102 UPNAJABBRWRAKQ-UHFFFAOYSA-N 457.408 4.854 0 1 JJAF CCOC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C[C@@]12NCCc1cccc(-c3ccccc3)c12 962666443 JQBCYNPDKBDKFG-NSOVKSMOSA-N 464.606 4.905 0 1 JJAF COc1cc2c(cc1OC)[C@@](C[C@H]1CCOC1)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963137522 FJZXIUQODLMIOV-ACSYHNTCSA-N 472.585 4.655 0 1 JJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179662 MPCOASGHQQTZAP-FUHWJXTLSA-N 465.777 4.809 0 1 JJAF CC[C@@H](C)[C@H](C(=O)Nc1ccc(C(C)=O)cc1)N(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 1772588748 LCLHBDINCDRKLI-KBMIEXCESA-N 492.597 4.774 0 1 JJAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2cc[nH]c3nccc2-3)c(F)c1 1772641013 OKOMFNJHGSKAPK-UHFFFAOYSA-N 473.439 4.692 0 1 JJAF C[C@H](c1c(F)cc2ncc(-c3ccc(F)cc3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21 1772650601 WCHPOPLRVJYTMY-CYBMUJFWSA-N 486.461 4.864 0 1 JJAF COc1cc(C(=O)c2cnc(-c3c[nH]c4cccc(Br)c34)[nH]2)cc(OC)c1OC 1857541051 ABJWNAQDPLWZSU-UHFFFAOYSA-N 456.296 4.577 0 1 JJAF O=C(CSc1nc(-c2ccc(O)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1 1857557903 BKAGEUOQPPPEFO-UHFFFAOYSA-N 485.521 4.975 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4C)[C@@H](Cc4ccccc4)C3)cc2c1 1857597305 LYAYVXDIAPSLFV-DEOSSOPVSA-N 467.569 4.581 0 1 JJAF CCN(CCN(C)C)C(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857751705 DWCPVLOAUZLVQO-WJKTWGCYSA-N 468.638 4.937 0 1 JJAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4cc5c(cc4OCC=C(C)C)OCO5)OC[C@H]23)cc(OC)c1OC 2356414723 OSWJSYJAWZFDIM-KBFVSZBXSA-N 484.545 4.861 0 1 JJAF C[C@H]1C[C@@H](C[C@@H]2CC[C@H]3[C@H](C[C@H]4C[C@@H](C)C[C@H]5[C@@H]4C[C@H]3CN5C)N2)[C@H]2CCCN(C=O)[C@@H]2C1 2356423922 GLLIOBCNWZQYCM-OABYVAGBSA-N 455.731 4.783 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)CC=C1 2356539861 CMYNODDHYRKQSA-RNEGPYGHSA-N 475.651 4.652 0 1 JJAF CCCCc1ccc(CCc2ccc(O)c(OC[C@H](NC)c3cc([C@@H](C)CNC[C@H](C)O)c[nH]3)c2)o1 2356773737 HMCDCUVKAXBLJW-IZVMNLJQSA-N 497.680 4.855 0 1 JJAF COC(=O)C[C@@H]1[C@H](C)C(=O)c2cc3c(nc2C1(C)C)CC[C@@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 2356832410 IAXSBLMYZFTUQB-WXYFINKGSA-N 463.530 4.598 0 1 JJAF CC1=C[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356838854 MDYOLMXLCPZUIW-JBRSBNLGSA-N 474.653 4.689 0 1 JJAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1)c1ccc(Cl)c(Cl)c1 198920925 FCEVXVUMONOWKM-VXKWHMMOSA-N 494.463 4.722 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N1CCOCC1 4153765 OEYQCQVRIITDRL-VPUSJEBWSA-N 456.542 4.703 0 1 JJAF Cn1cnnc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C 13587815 VXSSQHPMYCZWRC-AREMUKBSSA-N 490.394 4.891 0 1 JJAF Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@@H]4O)CC1)C(=O)OC2 13612821 YWOVJKPYCWLZKZ-NDEPHWFRSA-N 483.568 4.617 0 1 JJAF Cc1ccc(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1 13781076 LDVDBXXLMFQBTL-BWKNWUBXSA-N 462.970 4.850 0 1 JJAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Oc3ccccc3)CCc3ccccc32)c1 13798753 TWFLDGQXHBUTCU-XMMPIXPASA-N 486.572 4.853 0 1 JJAF Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1 13815796 QMGUTDDCUVERFO-UHFFFAOYSA-N 469.382 4.650 0 1 JJAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@H](C)C2 15270633 NPBDBEAGECVQJG-GPAUDHNESA-N 460.523 4.535 0 1 JJAF biogenic CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OCC)c(OC)c2)C1=O 15955891 IRTRLHPLYPEFAD-QDPGVEIFSA-N 489.616 4.840 0 1 JJAF biogenic CC(C)(C)OC(=O)N1N=N[C@@H]2[C@@H]3O[C@@H](CC3(OCc3ccccc3)OCc3ccccc3)[C@@H]21 17210240 YORGOOPBWMDNPQ-CMOCDZPBSA-N 451.523 4.643 0 1 JJAF N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1 25969773 MHIRPWIZCYBJQX-NOZRDPDXSA-N 496.438 4.760 0 1 JJAF O=C(OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC(C3)C1)C2 27561801 WFUSNYNDAZTYCT-UHFFFAOYSA-N 450.545 4.977 0 1 JJAF Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1 28712505 XHYYPLOOWDKARF-UHFFFAOYSA-N 494.615 4.662 0 1 JJAF CCC[C@@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/C(=C/C(=O)OCC)C1 29472052 VDMSVIJAKNJILQ-AGCWBBONSA-N 473.577 4.910 0 1 JJAF CN(C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21)C(C)(C)Cc1ccccc1 29549961 UNCIHPXMLZLDHP-UHFFFAOYSA-N 463.603 4.923 0 1 JJAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21 36331954 YNWWNTZSKKINBS-OZXSUGGESA-N 486.597 4.732 0 1 JJAF CSc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1 38658336 XHGUXJHPFQFDCQ-OAHLLOKOSA-N 454.017 4.558 0 1 JJAF CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc(C)c3c(O)ncnc3c12 45253736 GURZMYYRJVJVRP-UHFFFAOYSA-N 478.541 4.619 0 1 JJAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cccc(C(F)(F)F)c2[nH]1 45285163 NQABWEOIKUNDIT-NRFANRHFSA-N 495.457 4.865 0 1 JJAF COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@H]3C)cc2)c1 49785207 JRDFTTJDSYWQPV-LJQANCHMSA-N 453.542 4.830 0 1 JJAF Cc1c(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)oc2ccccc12 64559463 SZPSDDNGQCAFAW-UHFFFAOYSA-N 473.554 4.517 0 1 JJAF C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1c1ccccc1 64649462 FGRRRMBQNWFBNZ-ZDUSSCGKSA-N 450.753 4.528 0 1 JJAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181326 NEZYMBSQFZCONY-KRWDZBQOSA-N 462.985 4.574 0 1 JJAF CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OCCN(CC)CC)cc23)cc1C 84587986 PKPIKMMAVUVWBW-UHFFFAOYSA-N 467.570 4.979 0 1 JJAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)c1nc2cc(Oc3ccc(F)cc3)ccc2[nH]1 84634505 UMQPSIJUDQZAGS-VWLOTQADSA-N 485.519 4.834 0 1 JJAF CN(C)CCNC[C@H]1CC[C@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn32)CC1 100619062 BHZUXJZLXBCDTG-GRGXKFILSA-N 485.636 4.591 0 1 JJAF O=C(c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(S)nc2c1)N1CCc2ccccc2C1 103926394 PLJVLYSXKSUKEW-UHFFFAOYSA-N 481.499 4.892 0 1 JJAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 104561855 DISYLNNHNFWABL-NMQYIGMXSA-N 498.708 4.913 0 1 JJAF COC(=O)c1c(S(C)(=O)=O)cc(-c2ccc(C)cc2)c2c1-c1cn(-c3ccccc3)nc1CC2 143231228 NVDJIDNPBSNFBV-UHFFFAOYSA-N 472.566 4.803 0 1 JJAF CC1(C)c2[nH]nc(Nc3cc(C(F)(F)F)ccn3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 147802102 HNIOZYZFLKHSQS-NVXWUHKLSA-N 456.472 4.884 0 1 JJAF c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(CN5C[C@@H]6C[C@@H]5CN6)cc4)ccnc23)c2cn[nH]c2c1 169724320 IATPYRUMNQKRDI-XZOQPEGZSA-N 498.594 4.548 0 1 JJAF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N(C)N(C)C#N 205356602 JYENMVFPTGSLJU-SANMLTNESA-N 454.574 4.951 0 1 JJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586878342 DUMQULKBAMDYQK-UHFFFAOYSA-N 451.486 4.963 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)c(O)c3[nH]2)C[C@@H]2CCCC[C@H]21 586960734 NXYNBAKLCHISFI-VHSSKADRSA-N 476.396 4.726 0 1 JJAF CCOC(=O)[C@@H]1c2nc3cccc4c3c(c2CCN1C(=O)OC(C)(C)C)-c1ccccc1C4=O 587105015 LLQLVNXFBBHFAC-QHCPKHFHSA-N 458.514 4.844 0 1 JJAF Fc1ccc(-c2cn3c(Cc4nc5cc(I)cnc5[nH]4)csc3n2)cc1 587166290 QDYCCSWZYWOLCF-UHFFFAOYSA-N 475.290 4.669 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)nc2c1 587233333 NBZNEBSWYJZEBG-JSGCOSHPSA-N 452.349 4.663 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(OC)cc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348148 GILKWPDKGKJZKO-VPUSJEBWSA-N 480.488 4.756 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)[C@@H](c1ccc(OC)c(OC)c1)O2 587407084 AGDWQIQUWBNAFP-VSGBNLITSA-N 473.525 4.877 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(F)c1I 587572582 WDRBANOASSCGQX-UZLBHIALSA-N 462.214 4.839 0 1 JJAF CCN(CC)C(=O)[C@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575192 DDANILQKIQTWEI-RBJSKKJNSA-N 470.525 4.609 0 1 JJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1nc(C)cc1C 587584055 YXXZHORECQMAJI-RPLLCQBOSA-N 456.498 4.965 0 1 JJAF Cc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCOCC3)nc2c1 587595022 OCTAWMACXNNQRO-RPLLCQBOSA-N 468.509 4.788 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610350 XJTNYNJNTLYBRJ-IGKIAQTJSA-N 493.581 4.834 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN(C)C)c(Br)c2)N1 587681459 XHAUERZVZJREGL-MPBGBICISA-N 486.223 4.915 0 1 JJAF COC(=O)c1cc2nc(Cl)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2n1C 587703793 HKLOUAODYGNGDJ-DYBLOJMWSA-N 466.738 4.539 0 1 JJAF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587848813 YCESKNGCLAPCCK-WSVYEEACSA-N 462.388 4.873 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 587866043 BXVUHMITJCQXKU-OAHLLOKOSA-N 453.461 4.865 0 1 JJAF Clc1ccc(Cl)c(CN2CCN(c3nc4cncc(Cl)c4nc3NC3CC3)CC2)c1 653663534 NOMUGARFSCVXPU-UHFFFAOYSA-N 463.800 4.882 0 1 JJAF CCOC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962650356 ZDJRBXFJMYZHPY-NGDMWGNCSA-N 472.585 4.676 0 1 JJAF Cc1ccc([C@]23C[C@]4(N[C@H](C(=O)C(F)(F)F)Cc5ccccc54)C(=O)N2c2ccccc2N3)cc1 962764267 LCOIQPXCXMZBBF-BYXVTNLJSA-N 477.486 4.551 0 1 JJAF COc1ccc2c(c1OC)[C@@]1([C@H]3CC[C@H](C3)[C@H]1CN1CCCCC1)N(C(=O)c1ccccc1N)CC2 963151711 GMQZDCKMRHFKFG-VPTUAGLGSA-N 489.660 4.712 0 1 JJAF Cc1cc2c(cc1O)[C@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963510407 QJUWPARFNANLNV-RNXPWJKRSA-N 491.506 4.843 0 1 JJAF CCOC(=O)c1ccccc1[C@]1(CCc2cccc(C)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963526261 NZTBJCMTZVDRMP-SVEHJYQDSA-N 473.569 4.661 0 1 JJAF COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCOCC4)ccc3c2=O)cc1 1772586260 NEISDRRCYBOVHA-UHFFFAOYSA-N 471.600 4.588 0 1 JJAF CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2 1772599706 APDGRTPKZUWEKY-UHFFFAOYSA-N 475.513 4.632 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N[C@@H](N)N([C@H](C)c2ccccc2)C1=O 1772615655 QQSLGIHTNHTVGI-KATACHCZSA-N 473.661 4.791 0 1 JJAF COc1cc(-c2noc(C34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)n2)cc(OC)c1OC 1857534562 ILRKZWDRBLGWST-UHFFFAOYSA-N 459.543 4.632 0 1 JJAF NC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c1CCN(Cc1ccccc1F)C2 1857546565 PYLBKHWGMKDUNX-UHFFFAOYSA-N 477.483 4.816 0 1 JJAF OCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(Oc3nccs3)cc2)[nH]1 1857552037 ROPOQJHLHSKMNN-UHFFFAOYSA-N 465.583 4.540 0 1 JJAF O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1 1857617850 CLZGDNHRVKJUHQ-NRFANRHFSA-N 452.942 4.738 0 1 JJAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C 1911581371 TZRCZTLMNKIMSY-YCRPNKLZSA-N 484.021 4.951 0 1 JJAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(N)=O)nn1CC(C)C 1911586100 ROSMDMUFUFITFB-FQEVSTJZSA-N 484.641 4.558 0 1 JJAF CC(=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1)CO 2356399852 IFEXLFRFNBMPPC-RZHCXMLOSA-N 486.693 4.589 0 1 JJAF C[C@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)C[C@](C)(O)C5)cc3c2O)C1 2356648204 RDNRTCOHYUATHZ-LOYHVIPDSA-N 498.531 4.537 0 1 JJAF CC(=CCCC1=CCN(CC(=O)O)C1=O)CCC=C(C)CCC[C@@H](C)C[C@]1(O)C=C(C)C(=O)O1 2356799482 UMSROYARTKYWPT-JIPXPUAJSA-N 473.610 4.681 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@]4(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]4[C@@H]3C(=O)C[C@H]2C1 2356854601 RQOCCMCXCOZBHF-CHHFLFKXSA-N 490.637 4.799 0 1 JJAF CCc1nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2c1N(C)Cc1cccs1 61925954 JQZPHSRSJJRCLU-UHFFFAOYSA-N 487.673 4.989 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)cc(OC)c1 768948 VLQMEHRIZKHDFH-GGAORHGYSA-N 470.978 4.869 0 1 JJAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2489393 OEPIZIAHYVXEJE-VWLOTQADSA-N 479.621 4.610 0 1 JJAF O=C(c1ccc(O)cc1)[C@H]1c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@H]1c1cc(O)cc(O)c1 13383255 NNTKNQXSDDQTKC-WEWMWRJBSA-N 470.477 4.816 0 1 JJAF CCC(C)(C)OC(=O)[C@H](c1cc(C)cc(C)c1OC[C@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 26745153 RMQCSWXMHKVTBQ-LGVFNWMJSA-N 478.626 4.665 0 1 JJAF COc1ccc(CN2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 28960532 CRVCITSXFARUFK-HXUWFJFHSA-N 470.573 4.628 0 1 JJAF Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2 29049132 QONPPIZSNSSCSK-UHFFFAOYSA-N 459.407 4.797 0 1 JJAF CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCC/C2=C\C(=O)O 29396462 NABOJZGGDUULRT-XDJHFCHBSA-N 454.534 4.535 0 1 JJAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1 29556059 GBIIFFGTDHZPKQ-DQEYMECFSA-N 489.676 4.613 0 1 JJAF COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12 34663134 ZRNIZULKPGNHJB-UHFFFAOYSA-N 492.404 4.584 0 1 JJAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NCCCc3ccccc3)c3ccccc23)CC1 36184925 ZVACMLUWMNXCQQ-UHFFFAOYSA-N 495.645 4.784 0 1 JJAF COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC 36348781 DMVSKJYXHUGPHL-UHFFFAOYSA-N 475.549 4.576 0 1 JJAF COc1ccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)cc1OC 45166940 GHEKVLACVIADKN-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF CCC[C@@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1 45188026 ORYOIZWEGXWEJL-YKSBVNFPSA-N 461.610 4.604 0 1 JJAF COc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Oc1cccc2[nH]c(=O)[nH]c12 45335950 MXKWLXQIJWVMIA-UHFFFAOYSA-N 459.380 4.808 0 1 JJAF O=C(O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1 58538423 BBBRFISLTIBURC-UHFFFAOYSA-N 480.328 4.961 0 1 JJAF CC[C@@H](c1nc2sccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72119798 DNQXAMSJBTVZOF-QHCPKHFHSA-N 474.630 4.757 0 1 JJAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(Br)cc1 95592144 NRUKDXJTJNQPAD-UHFFFAOYSA-N 486.362 4.956 0 1 JJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2cn[nH]c2cc1F 103229612 YQNMZBBPIWWKGP-UHFFFAOYSA-N 460.396 4.644 0 1 JJAF Nc1cc(C(F)(F)F)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704763 RZYBFDWEGLQCCO-UHFFFAOYSA-N 495.387 4.743 0 1 JJAF C[Si](C)(C)CCOC(=O)[C@H]1[C@@H](C(=O)OCc2cccc(F)c2)[C@@H]2C(=O)C[C@H]1c1ccc(O)cc12 195262959 HARHJEIXHQYICQ-XGAJZPNHSA-N 484.596 4.542 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCCC4)nn23)cc1 215991650 ZOSFYOBMRYUXAN-UHFFFAOYSA-N 488.636 4.872 0 1 JJAF in-vitro Nc1ncnc(N2CCC(c3nc(-c4cccc(F)c4)cn3CCN3CCCC3)CC2)c1C1CCC1 219781205 ASONMRWYCJVKFA-UHFFFAOYSA-N 489.643 4.809 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc2c(c1)OCCO2 261164762 RQCOWNFHMUSHMO-JKIUYZKVSA-N 492.616 4.745 0 1 JJAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@H]21 299831610 QZYMRJVVDVLWFH-WMTXJRDZSA-N 452.470 4.866 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299883964 SGZJGTDIQUKPCZ-JHMKDJTOSA-N 481.431 4.891 0 1 JJAF CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC1 473123122 KOMMDNGJCLCAHZ-ONEGZZNKSA-N 455.921 4.811 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(c5ccccc5)CCC(=O)CC4)[nH]c3c2)cc1 586877968 ZEDGOVUBKJHHJB-UHFFFAOYSA-N 475.570 4.802 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(C)C 586933506 TZCLZSHUEOFOQA-ZDUSSCGKSA-N 456.328 4.761 0 1 JJAF Ic1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587018962 RXVZGNPKSALANI-UHFFFAOYSA-N 475.311 4.653 0 1 JJAF O=C(O)c1ccc(-c2cc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)ccc2F)cc1F 587138978 YLNIRVRPJSECNW-UHFFFAOYSA-N 473.439 4.933 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(C5=CCC(=O)N(Cc6ccc(F)cc6)N5)[nH]c4c3)o2)cc1 587163313 HOWUMMAWDVCJBD-UHFFFAOYSA-N 496.502 4.706 0 1 JJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587194102 LJNOJMWBKALBPR-GFCCVEGCSA-N 481.313 4.742 0 1 JJAF COC(=O)c1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587539135 HVWHLKGVIVHTGR-GHTZIAJQSA-N 455.260 4.644 0 1 JJAF CC(C)(C)OC(=O)n1nc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccnc21 587580362 HTNHPAXAKVPFBD-XMSQKQJNSA-N 459.458 4.623 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC1(C(=O)c1ccccc1)C(=O)c1ccccc1 587604049 UERAVHQAGLQJAB-QHCPKHFHSA-N 450.446 4.858 0 1 JJAF Cc1ccc(S(=O)(=O)[C@@H]2CCCC[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587610856 YFKZTUJOMYSOMR-PLXFJCCSSA-N 464.539 4.818 0 1 JJAF O=C(CSc1nc2ccccc2n1Cc1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587654240 JOVQDPNPXNOHFP-UHFFFAOYSA-N 460.946 4.880 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1 587703482 QONJQKOFGHZZFQ-CYBMUJFWSA-N 451.767 4.907 0 1 JJAF COCOc1ccc([C@@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587771680 CJRDZOISXXGENP-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF CC(=O)Oc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@H](C)Cc1cc(Br)c(F)cc13 587798733 VPDIAZIQWIYYET-SPSFWMDKSA-N 469.310 4.862 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 587860447 WXHQWVKWMAGUQT-UHFFFAOYSA-N 494.400 4.729 0 1 JJAF COc1cccc([C@@H](C)Cc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1 587930015 FKERFNZELDEVAE-INIZCTEOSA-N 451.548 4.727 0 1 JJAF COC(=O)c1ccc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(OC)c1 961752021 UOUSRDOMPLWIJX-HSZRJFAPSA-N 452.551 4.723 0 1 JJAF CC1=COc2ccc(Br)cc2[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962643223 PQETWWUHHCVJTF-RPWUZVMVSA-N 465.347 4.636 0 1 JJAF C[C@@]1(c2sc(N3CCNCC3)nc2-c2ccccc2)NCCc2c(Cl)cc(Cl)cc21 963117074 CHVOBHCVIFNBMI-HSZRJFAPSA-N 459.446 4.936 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963135823 FHICWNJZTYUZKD-WYEJZRMESA-N 495.620 4.719 0 1 JJAF COc1ccc2c(c1)OCC[C@H]2[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963140989 JANBYVCHWGEOQC-NFQMXDRXSA-N 474.557 4.601 0 1 JJAF COc1cc(C(F)(F)F)cc(F)c1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963155604 YZYILIXZRBDPEO-DOMZBBRYSA-N 476.448 4.645 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1OC[C@]21C[C@H]1c1ccccc1F 963233600 PCYXFEQAXVUNTA-MXRWHRKZSA-N 466.512 4.783 0 1 JJAF O=C(Nc1ccc(Oc2cc[nH]c3nccc2-3)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O 1857746607 IJLULRJNULVOJL-UHFFFAOYSA-N 457.877 4.758 0 1 JJAF CCOC(=O)C[C@H]1O[C@@H](c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911581915 OKQGOBSUQAVSDS-NQIIRXRSSA-N 459.951 4.890 0 1 JJAF O=C(CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1)Nc1ccc(F)cc1F 4765544 KMXLZSWLUMIHLG-UHFFFAOYSA-N 487.915 4.883 0 1 JJAF CNC(=O)N[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 13758024 KXQSOCFOPCOJGJ-QHCPKHFHSA-N 456.546 4.658 0 1 JJAF COc1cc(/C=C(\C)c2cc(OC)c(OC(C)=O)cc2/C=C/COC(C)=O)ccc1OC(C)=O 14647678 WKYJPURGQHUAMD-PXARDFSYSA-N 468.502 4.691 0 1 JJAF C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ncco3)c2)COC1=O 28950043 XENPPYOLQQQIFY-PDDLMNHVSA-N 495.579 4.762 0 1 JJAF Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O 40393734 QWVAVDLPTMWMGV-UHFFFAOYSA-N 463.578 4.865 0 1 JJAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccsc1 43527152 ZFNLOUKBRHTBTE-GIFXNVAJSA-N 452.668 4.535 0 1 JJAF biogenic CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cncnc2)ccc1O 64479704 PKIUGBYVCDETHU-QHCPKHFHSA-N 456.468 4.929 0 1 JJAF O=S(=O)(c1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66080555 CMYWUAQIPUKVFY-UHFFFAOYSA-N 470.585 4.883 0 1 JJAF O=C(CCc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1)Nc1ccc2c(c1)OCCO2 73161224 SHOGZIOLGWTXJJ-UHFFFAOYSA-N 490.940 4.622 0 1 JJAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCCc3ccccc3)c2cc1OC 82131694 VQZARBCIDOGQJX-XMMPIXPASA-N 472.589 4.862 0 1 JJAF O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccccc3)cc1)[C@@H]1c3ccccc3[C@@H]2[C@H]2C=CC=CN21 103940684 UHZIXWSEHARNKF-DFLSAPQXSA-N 460.533 4.977 0 1 JJAF COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 115457229 SCQDBDNXLLRSGY-NRSPTQNISA-N 488.076 4.983 0 1 JJAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21 146411611 QZYMRJVVDVLWFH-CQOQZXRMSA-N 452.470 4.866 0 1 JJAF CC(=O)N1CCC[C@H]1CCN(C)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146412907 PDWSVCPRUVDQKL-QHCPKHFHSA-N 477.678 4.908 0 1 JJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(Cl)cc1 147301931 ULALCBUGNVGAOF-WIOPSUGQSA-N 451.014 4.884 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CCc5ccccc5F)C4)cc23)ccn1 147781366 GRQZDTAXAADKNW-JOCHJYFZSA-N 457.553 4.509 0 1 JJAF O=C(NCCc1c(Cl)cccc1Cl)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167698154 VVOUIKCZCHRYTA-UHFFFAOYSA-N 456.373 4.519 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccccc3C(F)(F)F)C2)n1C 169328738 KYPWROFHQUYOCS-YCRPNKLZSA-N 463.529 4.553 0 1 JJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NC2CC2)nc1 169352881 HPSHRQGMNKHCMS-UHFFFAOYSA-N 455.440 4.883 0 1 JJAF FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4Cl)c4c3CCC4)CC2)nc1 201145246 NFZHMLDFDHMYJE-UHFFFAOYSA-N 473.930 4.950 0 1 JJAF COc1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948663 RKXDFPQRUOPXQH-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586984787 IYOOUCCUNDTTEE-GFCCVEGCSA-N 473.115 4.786 0 1 JJAF COC(=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587088271 KPGFBSPFVGCGDW-MJGNDDOPSA-N 487.387 4.751 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(Br)ccc32)[C@@H]1c1ccc(F)cc1 587320862 BMSVBASJCPQUQH-KNQAVFIVSA-N 454.251 4.500 0 1 JJAF NC1CCN(CC[C@@]2(c3ccc(Cl)nc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587336591 YYOKYPQARSZGII-BDYUSTAISA-N 495.982 4.647 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348288 NHPAPLZSJYNYCF-LEAFIULHSA-N 476.500 4.925 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355662 ZBNPROGQYOQTJT-ZHCXBKRASA-N 450.462 4.603 0 1 JJAF CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1[C@]31Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435573 HEKGBHUCAOQNKY-XBBWARJSSA-N 479.488 4.797 0 1 JJAF CCCOc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1OC 587655914 HYGVDGAYZIIBBQ-UHFFFAOYSA-N 450.441 4.828 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587703517 QPYFSIOCTLBCJE-QKVFXAPYSA-N 468.750 4.807 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587705869 ZTSIVRZZLQLZPF-QKVFXAPYSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)c(O)c2)N1 587738264 MHNSKRLRMNQLAB-BCTVWOGZSA-N 462.100 4.522 0 1 JJAF CC(C)NC(=O)Cn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587759787 VNJQLFXIPMGIHC-LFVRLGFBSA-N 458.375 4.691 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587793591 RGEZPLZLKAUYFC-YBTHPKLGSA-N 461.331 4.878 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@@H]1c1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587798055 NQVCYJCXVBGKAA-DGKCPRCZSA-N 474.370 4.644 0 1 JJAF Cc1nc(C(=O)O)c([C@@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587850720 FCEHONUJRYTDHK-HOGDKLEQSA-N 467.385 4.939 0 1 JJAF CCOC(=O)CCCCCC[C@@]1(c2cc(OC)cc(OC)c2)NCCc2c1c(C(C)C)nn2C 962906208 FFFMUMAQBWFZAM-MHZLTWQESA-N 471.642 4.854 0 1 JJAF Cc1ccc([C@]2(c3ccc(OC(C)C)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cn1 962978555 RTYDRZFQJVGQQL-OFVILXPXSA-N 472.919 5.000 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Oc3ccc(Cl)c(C)c3)cc2)NCCc2nc3ccccn3c21 962991447 WBCOQKNQDSUIHH-HHHXNRCGSA-N 489.959 4.610 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@](c3ccc(CN4CCCC4)cc3)(c3cccc(F)c3)c3cccc1c32 963036639 XUMHYISXROULHR-ONOMSOESSA-N 455.577 4.767 0 1 JJAF CCOc1ccccc1[C@]1(CCCC(=O)O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186360 UZYNXNXRWNGDKL-GCJKJVERSA-N 485.886 4.855 0 1 JJAF CC(C)[C@@]1(CC(=O)Nc2ccccc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189737 XATXNVZDLWPQOC-IIBYNOLFSA-N 454.876 4.838 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)C(Br)=COc1ccccc12 963198045 VCHOLZGECMSCNV-KZULUSFZSA-N 474.660 4.830 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cccc(S)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796430 QABGEAOBSPVQPA-VWLOTQADSA-N 472.566 4.831 0 1 JJAF O=C(CSc1nc2c3c([nH]c2c(=O)n1-c1ccccc1)CCCCC3)NC1CCCCC1 1772640573 KUCIWYURUOCMSA-UHFFFAOYSA-N 450.608 4.524 0 1 JJAF O=C(c1cc2ccccc2o1)N1CC(=O)N(Cc2cccc(O)c2)[C@@H](CCc2ccccc2)C1 1857544954 NOXLLSCAZFCEIK-QHCPKHFHSA-N 454.526 4.624 0 1 JJAF CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)C)C2 1857601750 SFNMJDZUKLXODJ-OAHLLOKOSA-N 457.669 4.903 0 1 JJAF CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(CC3=CCN(CC(=O)O)C3=O)c2)OC1=O 1857636493 QHVKBQWQSIJYSB-MAKIOEOWSA-N 483.561 4.633 0 1 JJAF COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC 1857642277 BJBRZZQBAKRNIU-GGAORHGYSA-N 478.976 4.786 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3)cc2)cc1 1857648781 QECSHZAJHGHAOA-UHFFFAOYSA-N 464.587 4.578 0 1 JJAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N2CCOCC2)n1 1857754379 TXYMXMGOEICJCD-UHFFFAOYSA-N 456.575 4.921 0 1 JJAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(CSc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356316016 WSESTZFJGXGMJU-FBGITNAISA-N 488.719 4.887 0 1 JJAF C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@H]3[C@@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@@H](O)C[C@@]5(C)[C@H]4C=C[C@]3(O)[C@H]12 2356412188 JXBQWUQZVYWFTP-ZMKRZGHDSA-N 474.682 4.641 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C=C1NCCc2cc(O)c(OC)cc21 2356460726 HGKUIFWBUIVOMP-VWQFJMCTSA-N 464.606 4.550 0 1 JJAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2ccccc2Cl)no1 61905358 GUCYXHDPOAKSSO-SFHVURJKSA-N 469.973 4.979 0 3 JJAF Cc1cccnc1[C@H](NC(=O)C1CCN(CCCOc2ccccc2)CC1)c1ccc(F)cc1 61926784 FNLAIIQKWLZPIP-HHHXNRCGSA-N 461.581 4.916 0 3 JJAF COC(=O)[C@@]12C[C@@H](CC(=O)NCC3CCCCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95566975 HGNLKIZFBYCXMX-NFQMXDRXSA-N 470.610 4.578 0 3 JJAF Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)cc1 763168 FZWBVCCDSCLHBC-LADGPHEKSA-N 462.590 4.942 0 1 JJAF CCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1543144 HLNKRWMJKIWEMJ-UHFFFAOYSA-N 450.550 4.887 0 1 JJAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCOc2ccccc2)c(OC)c1OC 2478398 FQHQNIGNLGWCKV-UHFFFAOYSA-N 492.503 4.982 0 1 JJAF Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)O)nc32)c(C)c1 2479399 SXSUIRZFSQUDCY-UHFFFAOYSA-N 455.586 4.761 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2c(-c3ccccc3)noc2C)C1 2493248 VMJMTTDZRGGGHQ-ICDZXHCJSA-N 487.600 4.854 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCN(CC)CC 4152487 QBMVAXOZVXBART-AHKZPQOWSA-N 459.590 4.788 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216441 CPGBSSVZHVUVNZ-TZYHBYERSA-N 473.614 4.835 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)c1ccncc1)CC2 5845251 CWATZKGHUVXYMO-FQEVSTJZSA-N 479.554 4.701 0 1 JJAF CN1Cc2ccccc2[C@H](c2ccc(Cl)cc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 26575651 ZMGSRXYSIYUGTG-QHCPKHFHSA-N 469.994 4.819 0 1 JJAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 27426252 JIFNMLAISKSHGU-CJFMBICVSA-N 455.576 4.764 0 1 JJAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2N)cc1 27524226 PFFQVZKAMHMDAI-UHFFFAOYSA-P 476.584 4.811 0 1 JJAF Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br 28011370 DQEQKWIRFOZGIA-DUXPYHPUSA-N 469.338 4.507 0 1 JJAF Cn1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 28332205 KRZVOZRFWPFNCT-UHFFFAOYSA-N 465.768 4.691 0 1 JJAF CC[C@H](C)[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CCN1C 28953890 SIDVBQDFMHLOEZ-CPJSRVTESA-N 475.637 4.723 0 1 JJAF Cc1cn2c(nc1=O)O[C@H]1C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12 29399694 QGWFVDWBPROXTQ-KLJDGLGGSA-N 466.537 4.609 0 1 JJAF CCCC(=O)N1CCC(NC(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1 35242604 UELPQLUPMUEUAK-UHFFFAOYSA-N 457.574 4.921 0 1 JJAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(F)c(F)c3)c2cc1OC 45497141 SDLZTFYVGPVSQZ-UHFFFAOYSA-N 469.536 4.733 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(CCc4cc(Br)ccc43)C2)n1C 64527958 SSMBSCUSIUNOPU-JOCHJYFZSA-N 488.455 4.613 0 1 JJAF Cc1cc(OCC2Oc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21 72111327 ZTMYNGIJGRJYSF-UHFFFAOYSA-N 457.482 4.750 0 1 JJAF COc1ccc(CCNc2nc(NCc3cccc(OC)c3)c3cc(OC)c(OC)cc3n2)cc1 82126499 TWSHAFVXJZWFJH-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCCCc3ccccc3)c2cc1OC 82129677 PWYHTOGXZLHBEV-UHFFFAOYSA-N 498.631 4.803 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(F)cc2)n1 82139288 ADOMZMNEXAGGGP-UHFFFAOYSA-N 452.530 4.640 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82197446 OIKJWLSQDNTGJY-BNQVLYEZSA-N 478.633 4.634 0 1 JJAF COc1ccccc1Cn1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c(OC)cccc21 84596947 PUATYFVTKCFLQQ-UHFFFAOYSA-N 463.968 4.618 0 1 JJAF CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1 84635445 VSPNCNAIPOJYSW-FLVGQNKLSA-N 479.602 4.746 0 1 JJAF Cc1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87613011 DWPQUPJIPQWICP-OAQYLSRUSA-N 482.371 4.871 0 1 JJAF COc1cc(N2Cc3ccc(Cc4ccccc4C)nc3C2=O)ccc1OCCN1CCCC1 95591693 XESGZMQBKQYNRY-UHFFFAOYSA-N 457.574 4.624 0 1 JJAF Cc1ccc(S(=O)(=O)NCc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)cc1 96174051 PLAHMSPLKMDIEP-UHFFFAOYSA-N 494.580 4.840 0 1 JJAF Cc1cc(O)c2c(c1)[C@H](c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)c1cccc(O)c1C2=O 100249863 CRFFDOCRZLJJLO-QABMSTFYSA-N 496.515 4.575 0 1 JJAF CC1(C)CC2=Nc3nc(SCCN4CCOCC4)nc(O)c3[C@@H](c3ccc(F)cc3)C2=C(O)C1 103532272 VOZHJTHPAXDOAE-IBGZPJMESA-N 484.597 4.596 0 1 JJAF CCCC[S@](=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118744900 BDQFRDXIOGEWQL-MGBGTMOVSA-N 458.587 4.863 0 1 JJAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CCNC(=O)C(C)C)c2c1C 118820024 CWILDQNWIBHZHM-ZDUSSCGKSA-N 474.558 4.599 0 1 JJAF CCN(CC)CCCNc1cc(Nc2cc(C(C)C)[nH]n2)nc(NCc2cc(C(C)C)no2)n1 139985233 SABWTVJSJQNFEN-UHFFFAOYSA-N 469.638 4.934 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@@H]1c1ccccn1)CC2 144795019 ZOUMCLPVHMYQKI-UNMCSNQZSA-N 474.532 4.602 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586945317 GBVZOJMXNKSDLE-UHFFFAOYSA-N 461.487 4.989 0 1 JJAF Cc1ccc(-n2cnnc2SCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1Cl 586968450 ROLKYNJDSONFPJ-UHFFFAOYSA-N 487.916 4.691 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586983789 CGLHGSMZWVVCLR-QFIPXVFZSA-N 462.347 4.976 0 1 JJAF O=C(O)c1ccc([C@@]2(c3cc(C(=O)O)ccc3C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587529306 NJZQDLXRKSEYIB-MUUNZHRXSA-N 486.476 4.569 0 1 JJAF CCOC(=O)[C@@]1(c2c(C)nn(-c3ccccc3)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579276 CZUNQKKKWNBNQW-YWEHKCAJSA-N 484.508 4.615 0 1 JJAF Nc1cccc([C@]2(c3ccc4c(c3)OCCO4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587581698 WZZVBFOONMQWDU-LEAFIULHSA-N 467.477 4.651 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608982 NQGHVCXIJUUPTE-FIPFOOKPSA-N 466.445 4.562 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608984 NQGHVCXIJUUPTE-LXFBAYGMSA-N 466.445 4.562 0 1 JJAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)cc3)[nH]c3cccc(F)c23)n1 587634884 ARRMFAMKHGBYOC-UHFFFAOYSA-N 451.454 4.522 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1Br 587679336 QKMLZBZKVGHEAA-YYSFKGJASA-N 459.153 4.992 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cc1 587839593 HSVVBXAOMADQAY-OYHNWAKOSA-N 477.399 4.733 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(N1CCOCC1)=CSc1ccccc12 587857219 PXNFPJLYJDQRBK-FPTDNZKUSA-N 461.400 4.645 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)c(F)cc5[nH]4)c3)CC2)CC1 618009466 RSUINCNQKYONAZ-UHFFFAOYSA-N 481.635 4.698 0 1 JJAF CC1(C)c2cc(Br)ccc2N(CCc2nn[nH]n2)c2ccc(Br)cc21 621431767 HVQXMXSLAAOAGM-UHFFFAOYSA-N 463.177 4.745 0 1 JJAF COc1cc(CCNC[C@H](O)c2ccc(O)c3nc(O)ccc23)ccc1OCCCc1ccccc1 653849303 PNROEQYQIZJINW-VWLOTQADSA-N 488.584 4.532 0 1 JJAF OCCN1CCN(C[C@@H](c2ccc3sc4ccccc4c3c2)n2cc(-c3ccccc3)nn2)CC1 653887974 HAQFKBCLQZQIBL-SANMLTNESA-N 483.641 4.512 0 1 JJAF CCS(=O)(=O)Nc1ccc([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961748161 IPSFXDYNYQKRKL-AREMUKBSSA-N 485.650 4.863 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccc(I)cc1Cl)N(C)[C@H](C)C2 962644574 YVSCNCODFUMFSU-NSPYISDASA-N 457.739 4.928 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1ccc(Cc3ccc[nH]3)[nH]1)N2C(=O)OC(C)(C)C 962701714 ARZCTLZGHCZCIC-WNCULLNHSA-N 479.552 4.813 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCc3cc(OC)ccc31)N2C(=O)OC(C)(C)C 962704658 HFXIZKHGSCVEFU-SXOMAYOGSA-N 467.537 4.675 0 1 JJAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)c3cccc(F)c3CCN2[C@@H]2CCSC2)s1 962720208 ZWAUBBHQDKDXSB-OSPHWJPCSA-N 454.640 4.870 0 1 JJAF Cc1ccc([C@@]2(C[C@@H](C(=O)O)c3cn(C)c4ccccc34)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962925406 MIAOLXXEYJEFFQ-OOWIMERYSA-N 495.623 4.836 0 1 JJAF CC(C)C(=O)Nc1ccccc1NC1=C[C@@]2(C[C@H](C)C1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963031891 OXTPOEJGPVILRQ-BIALHBOASA-N 458.606 4.956 0 1 JJAF Cc1cccc([C@@]2(c3ccc(C4OCCO4)s3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1C 963227593 QGYVXAXMJRSHNN-NEKDWFFYSA-N 486.593 4.849 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1cccc(F)c1)c1cnn(C)c1 963841421 NXGDBECRBWUDRQ-AMGIVPHBSA-N 479.552 4.796 0 1 JJAF C[C@H](NC(=O)C(F)F)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772619673 ZNSIZHQNFVOQTM-MGPUTAFESA-N 450.476 4.721 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1c(F)cccc1F 1772642495 YYTQDTOMASPQIX-UHFFFAOYSA-N 455.549 4.878 0 1 JJAF c1cc(Nc2nc(N3CCCCC3)nc3c2ncn3C2CCCC2)ccc1CN1CCOCC1 1857758020 JDFSZUCOJWNMNS-UHFFFAOYSA-N 461.614 4.508 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@H](OCC=Cc2ccccc2)[C@@]13C 2356336444 KZJRSIIHPZNBNU-BKPSULRVSA-N 470.606 4.952 0 1 JJAF CC=C[C@@H]1O[C@H]([C@H](O)C=CC=C(C)C[C@H](C)C=C(C)C=C[C@@H]2CC=CC(=O)O2)C[C@H](O)[C@H]1C 2356575136 CAYGMWMWJUFODP-UBFNPNKOSA-N 456.623 4.981 0 1 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCCCC1)O2 763180 TUDDKXZRMNDOTA-UKILVPOCSA-N 476.617 4.952 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4055963 SBWWMHKJWOBLPS-GVUKDKGQSA-N 478.976 4.550 0 1 JJAF Cc1ccc(-n2ncc(C(=O)NCc3ccccn3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C 8597687 LVUMMCNOOALPSP-UHFFFAOYSA-N 489.620 4.929 0 1 JJAF CN(C)S(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1 14945524 DZZBYASQGXWJGZ-UHFFFAOYSA-N 489.384 4.866 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 26146046 LJNWPYWHBAYDNO-HNVPCBRESA-N 494.613 4.765 0 1 JJAF COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2cc1OC 28386372 BLVTUXCPBJQIGY-UHFFFAOYSA-N 499.571 4.788 0 1 JJAF CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1 28891685 BPSPMBKTTWGBIA-KRWDZBQOSA-N 454.548 4.956 0 1 JJAF COc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)c1 34359007 FZNQOPZNRGQZIH-UHFFFAOYSA-N 490.922 4.790 0 1 JJAF O=C(/C=C/c1cccc(/C=C2\Oc3ccccc3NC2=O)c1)Nc1ccc(N2CCOCC2)cc1 40380644 ORYXMSFZLRWFNS-GOBCHEDASA-N 467.525 4.547 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(CCc4ccc(Br)cc43)C2)n1C 64540174 HCMQQWOQIHLJGQ-QFIPXVFZSA-N 488.455 4.613 0 1 JJAF COc1ccc(CCNc2ncc(C(=O)NCCc3ccccc3OC)c(-c3ccccc3)n2)cc1 82134173 JZFMOQNTLYNXAA-UHFFFAOYSA-N 482.584 4.788 0 1 JJAF CCN(CC)C(=O)[C@H]1C(c2ccccc2)(c2ccccc2)[C@]12C(=O)N(c1ccccc1)N=C2C 95557634 VYYYMZWAMJVQSG-NAKRPHOHSA-N 451.570 4.880 0 1 JJAF COc1ncccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2cccs2)cc1 96177118 NIUCMAZZRREORL-NRFANRHFSA-N 460.559 4.562 0 1 JJAF O=C1CCCC2=C1[C@@H](c1ccccc1I)N=C(Nc1nc3ccccc3o1)N2 139365206 JDVGCCJEFPTTRT-LJQANCHMSA-N 484.297 4.552 0 1 JJAF Cc1c(NC(=O)N2CC(OC(C)(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(C3=CCOCC3)cc12 143197116 RUVAAIZLMCKMJR-UHFFFAOYSA-N 479.556 4.907 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cccc(C)n1)CC2 144133183 YEAWBQCJIVXEAX-UHFFFAOYSA-N 476.548 4.739 0 1 JJAF COc1cc(-c2cn([C@@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 146292660 XTDMUNFAEQAMTP-JOCHJYFZSA-N 496.493 4.531 0 1 JJAF COc1ccc(N)cc1CNC[C@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C 148793976 CDTFTXDIBDUCKG-SFHVURJKSA-N 490.044 4.503 0 1 JJAF CN(C)Cc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl 169347678 LADXTCNOUXPJNQ-UHFFFAOYSA-N 452.345 4.929 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](N)(Cc5ccccc5F)C4)cc23)ccn1 200855879 MIWYBGBGEFNZTH-KDYSTLNUSA-N 457.553 4.685 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@H]1c1ccccc1 254128370 MWBTYWYGADNQTF-KKUQBAQOSA-N 462.594 4.564 0 1 JJAF Cc1c(Br)ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12 586945245 BZFBEFQTCVJCDA-UHFFFAOYSA-N 468.423 4.902 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(Cl)ccc5[nH]4)[nH]c23)cc1 586953207 KAYATHLBFAXSRS-UHFFFAOYSA-N 453.911 4.569 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cnn4cccc(Br)c34)nc2c1 587006960 SOXXDMSAQKEDHD-UHFFFAOYSA-N 464.117 4.579 0 1 JJAF O=C(O)[C@H]1[C@H](c2nc3cccnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011580 STQIURUXXYZWDL-RGORQWHNSA-N 461.947 4.588 0 1 JJAF O=C(O)c1ccc(F)c(-c2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c(F)c2)c1 587138758 UOHBKMOLLDRJIP-UHFFFAOYSA-N 473.439 4.933 0 1 JJAF COc1ccc(Br)cc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322968 PRNZMAAQDQRMAY-NZQKXSOJSA-N 487.277 4.641 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(F)c(Br)cc32)[C@@H]1c1ccc(F)cc1 587334338 MBFRYCJLJKXKEW-KNQAVFIVSA-N 472.241 4.639 0 1 JJAF COC(=O)c1sccc1O[C@H](C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587373175 HHORNJYDNBHJRY-VVTWNTARSA-N 456.491 4.965 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cc(I)c(OC(C)C)c(OC)c1)[C@@H](C2)C3=O 587430228 ZLIFQTNSKDRLCA-VBKZILBWSA-N 480.298 4.584 0 1 JJAF O=C1C[C@](c2ccc3c(c2)OCO3)([C@@H](O)c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1 587534871 GOTUTLIRSYZECS-NSOVKSMOSA-N 472.493 4.617 0 1 JJAF COc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(C)cc(O)c1C2=O 587602913 ZOCTXXJFHVGXKW-ABYGYWHVSA-N 496.471 4.570 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1 587616635 LLXOSPMQPZVYAE-MXSCXNJPSA-N 482.444 4.520 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)c(O)nc2/C=C/N(C)C)N1 587677712 ISWDZNDQHKPYKU-IJZBDQKNSA-N 499.222 4.781 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C(CC(=O)OC(C)(C)C)(CC(=O)OC(C)(C)C)N1 587790701 HPCXCZXAIYUECW-CYBMUJFWSA-N 472.395 4.781 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)N1 587839306 FKPDILAWJNPLRD-OZONBXFNSA-N 472.395 4.806 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccc(Cl)c(C)c2)n1 587866982 ORIFXMVOWMTMQI-UHFFFAOYSA-N 491.857 4.856 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccccc2I)NCCc2cc(C)c(F)cc21 962090205 HFXKEZDANGXOSS-QFIPXVFZSA-N 481.349 4.861 0 1 JJAF CCCCC[C@]1(CC2OCCO2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962629393 NLKSJACGGZGTIR-LVXARBLLSA-N 475.582 4.674 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cn(-c3ccccc3)nc2-c2ccncc2)N1 962632211 LEKHTQXQHGTBBJ-FYYLOGMGSA-N 480.446 4.521 0 1 JJAF COc1cc2c(cc1OC)[C@@](CC1OCCO1)(c1c(Cl)cccc1Cl)N(C)[C@@H](C)C2 962637309 WKSXWPSEXXOUDA-PSLXWICFSA-N 452.378 4.894 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc(F)cc3Cl)(C(F)(F)F)N12 962666209 MKHGSIQSMFYYQF-LEWJYISDSA-N 452.835 4.932 0 1 JJAF Cc1ccc2c(c1)[C@@]1(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)C(C(=O)O)=C(c1ccccc1)O2 962766791 PCIWIORXPCFPCQ-FQRUVTKNSA-N 479.454 4.773 0 1 JJAF CC[C@H](C(=O)c1cccc(OC)c1)[C@@]1(c2cccc(OC)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963039575 YLLHXGDRTCYVGA-YMLOERMTSA-N 484.596 4.910 0 1 JJAF CC(C)NS(=O)(=O)c1ccc(-c2ccc([C@H]3c4ccc(F)cc4C[C@H]4CCCN43)o2)cc1 963115462 WYLWVTHDMAKTER-CJFMBICVSA-N 454.567 4.882 0 1 JJAF CC(=O)C[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170569 ABUDCRIJOWVRBM-HNAYVOBHSA-N 490.703 4.943 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CCc2ncc(Br)cc21 963853302 GLOYAEHCMDDOJN-OSPHWJPCSA-N 487.394 4.979 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@H]3CC[C@H]4C[C@H]4N3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 1772608746 BNXIFJWQPYTJBN-IOMROCGXSA-N 458.480 4.562 0 1 JJAF COc1ccc2c(c1)CCC[C@H]2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 1857766992 QGDZSZYNVSORDZ-INIZCTEOSA-N 454.456 4.878 0 1 JJAF O=C1C[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H]3CCC[C@@H]([C@@H]1Cc1ccccc1)[C@@H]32 211061330 KFSXDWQIQRTTGK-XCTPEJECSA-N 458.023 4.967 0 3 JJAF COc1ccc(CCN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC 763326 WKOFAOUYCQCWPN-XMMPIXPASA-N 494.632 4.535 0 1 JJAF COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2S(=O)(=O)C(F)(F)F 13761430 IJIMJDVPTINCOD-IBGZPJMESA-N 482.568 4.502 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1)C(=O)O 13781616 MAEKAQMLARCSLM-QFIPXVFZSA-N 452.601 4.977 0 1 JJAF CCc1cc(I)c2c(c1)[C@@H](NCCCNc1nc3ccccc3[nH]1)CCN2 13918063 PSLRCBFCLKIKOR-KRWDZBQOSA-N 475.378 4.678 0 1 JJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCN(C)CC5)c4)c3)cc12 14961797 GUGQDBIMBFTIQW-VWLOTQADSA-N 485.632 4.603 0 1 JJAF COc1ccccc1[C@@H]1CN2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 15958837 HTHQYWWLJVVXKR-CCLHPLFOSA-N 482.496 4.914 0 1 JJAF biogenic N=C(N)c1ccc(NC(=O)CC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 26380989 KBGIRKZCBHNGJB-UHFFFAOYSA-N 497.643 4.943 0 1 JJAF O[C@H](COc1ccc(F)c2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 26968107 NSNNZSICHPTFIP-FQEVSTJZSA-N 463.549 4.565 0 1 JJAF COc1ccc(C(=O)[C@H]2C[C@]3(CC[C@@]2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 31871008 AKNPFHIACHOPAR-HGLPBTONSA-N 499.563 4.786 0 1 JJAF CCCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 34663056 GLJAGYKLNFFXBG-ASOMPUMUSA-N 488.577 4.561 0 1 JJAF Cc1c(Cc2cccnc2S(=O)(=O)c2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O 43206326 VMTOVYLJSNNHHR-UHFFFAOYSA-N 472.925 4.645 0 1 JJAF O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)NC2CCN(CC3CCCCC3)CC2)c1 45211455 RJSCCTFTHGMMMI-UHFFFAOYSA-N 490.069 4.915 0 1 JJAF CC(C)(C)[C@@]1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1 45258501 FURLYCMNDIFIIK-MUUNZHRXSA-N 476.665 4.922 0 1 JJAF COc1cc([C@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)ccc1O 53297656 NEVWBIADLUYBSR-XMMPIXPASA-N 472.526 4.719 0 1 JJAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3cc(F)c(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71335061 PDQIBGUAEDFERQ-IBGZPJMESA-N 485.485 4.831 0 1 JJAF COc1ccc(CCNc2nc(NCCc3ccc(O)cc3)c3cc(OC)c(OC)cc3n2)cc1 82128425 QNTFTLGTXHDRHK-UHFFFAOYSA-N 474.561 4.670 0 1 JJAF COc1ccc(CNc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc3cc(OC)c(OC)cc23)cc1 82136597 QGQIULSPSJXZRL-NRFANRHFSA-N 494.592 4.578 0 1 JJAF CCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143190 NHJCTTFUGRYFDC-QFBILLFUSA-N 456.587 4.690 0 1 JJAF COc1cc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82187803 OUBDYKMBQSEPLW-YLJYHZDGSA-N 459.550 4.602 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)cc1 95873114 MIUSDJBPCCVFPT-OYUWMTPXSA-N 461.606 4.719 0 1 JJAF CCN(CC)C(=O)[C@H]1Sc2ccccc2-c2c1c1ccccc1n2Cc1cn(CCF)nn1 96909219 YHMFMYJWGYDSAL-DEOSSOPVSA-N 463.582 4.933 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@H]4[C@@H]4CCCCN4C)cc2OCC3)n(C(C)C)n1 204426180 GJMLYTYJDSCMCR-BJKOFHAPSA-N 475.641 4.543 0 1 JJAF CCOC(=O)Nc1snc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c1C(N)=O 207784932 YSQMNRXCQKUDFB-UHFFFAOYSA-N 457.487 4.569 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccccc2O)c1 223379088 IPJKGSVTTHWREM-VWLOTQADSA-N 474.601 4.833 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 299877238 GYCDDCWJVIIVMT-GNKBHMEESA-N 487.987 4.884 0 1 JJAF CCCOc1cc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2cc1Br 586974733 GTNNTNMAJGCYCV-SFHVURJKSA-N 499.203 4.942 0 1 JJAF COC(=O)c1cccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587089043 WNJVOTMHMMDLJD-MJGNDDOPSA-N 487.387 4.751 0 1 JJAF COC(=O)c1cc2[nH]c(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nc2cc1OC 587171162 LGBGMDAALNCOFA-UHFFFAOYSA-N 489.912 4.618 0 1 JJAF COc1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1F 587179315 VBOXVLANRCGQIJ-UHFFFAOYSA-N 494.045 4.587 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCN([C@@H](C(=O)O)c3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 587344302 NDYNHZBEIIBVED-DNQXCXABSA-N 461.489 4.551 0 1 JJAF C[C@]1(CCc2ccc(OCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352036 VVJOTQHEZVVCIV-AOYPEHQESA-N 450.462 4.745 0 1 JJAF COc1cc2c3c(c1)O[C@](c1cnccc1C)(c1cncc(Br)c1C)[C@@H](C2)C3=O 587416825 GGIFORUXJSHFTO-QMHKHESXSA-N 451.320 4.556 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[C@@H]1CCCc4ccccc41)[C@@H](C2)C3=O 587450662 FQIKYBFXVFRWER-FVXDNXDMSA-N 452.506 4.993 0 1 JJAF COc1cc(O)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C)cc(O)c1C2=O 587521486 CDZXVEUMGBCNFW-NDEPHWFRSA-N 456.494 4.747 0 1 JJAF Cc1ccccc1-c1noc(CCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1 587659100 XQQRIVAYBMKCEG-UHFFFAOYSA-N 454.461 4.834 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CCCO3)c(=O)c3ccccc23)c(O)c1 587660216 GBSIWBMMJDWYNW-XMMPIXPASA-N 463.578 4.995 0 1 JJAF COC(=O)C[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587710117 FIDFMPZSSQJKEM-NSPYISDASA-N 460.265 4.948 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587717267 KQCADQHRDAXFFE-GIGQVBGESA-N 489.154 4.831 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)c1ccncc1 587778615 NJULWOLTHDDTRB-WHEQGISXSA-N 471.326 4.835 0 1 JJAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(COc4cccc(OC)c4)cc3)nc2c1 587782152 QKXOXYKZXOQAKD-UHFFFAOYSA-N 465.575 4.896 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCN(c4ccccc4)CC3)s2)N1 587851589 CJPZFWMFLWXTAS-IVZQSRNASA-N 487.442 4.995 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc3nc(CC4CCCCCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587960522 JWLMAPKOYFFFFQ-UHFFFAOYSA-N 493.633 4.674 0 1 JJAF COc1c2c(cc3c1OCO3)CCN(C)C([C@@]1(C)NCCc3cc(-c4ccccc4)ccc31)=C2 962671296 UDFGTJRSXKAXGJ-LJAQVGFWSA-N 454.570 4.981 0 1 JJAF Cc1ccn2c([C@]3(CSc4ccc(F)cc4)NCCc4c(C(=O)O)cccc43)c(C)nc2c1 963125194 SCVYHRXVVYJVRV-AREMUKBSSA-N 461.562 4.970 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1cnc(CC(C)C)s1)N(C(=O)c1ccccc1N)CC2 963145194 XAPDFTOMVVGKPY-QHCPKHFHSA-N 451.592 4.729 0 1 JJAF C[C@H]1Cc2cc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc2O1 963412633 FBBNIYMQLJMKJB-XEVPPGCJSA-N 452.510 4.732 0 1 JJAF C[C@@]1(c2cncc(Br)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963451723 WPTQUEFNHSOBJP-SQJMNOBHSA-N 490.357 4.741 0 1 JJAF CNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1 1857536851 FZTJQUUSZYVJFU-UHFFFAOYSA-N 466.419 4.678 0 1 JJAF COc1ccccc1-c1cn(-c2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)nn1 1857553305 HTHPRHIXPXAFDX-UHFFFAOYSA-N 454.530 4.775 0 1 JJAF Cc1ccc(S(=O)(=O)NCc2cn([C@H](c3ccc(OCc4ccccc4)cc3)C3CC3)nn2)cc1 1857582693 FLZCCZKCECZCGF-MHZLTWQESA-N 488.613 4.643 0 1 JJAF O=c1c(O)c(-c2ccccc2-c2ccc(CNc3nc(C(F)(F)F)nc4c3CCCC4)cc2)c1=O 1539206 LBGVQLLJNUGTJG-UHFFFAOYSA-N 479.458 4.622 0 1 JJAF CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)/C(=C/C(=O)O)CCCC2 1886619 MJRFIGQFQGLIDT-XDJHFCHBSA-N 454.534 4.535 0 1 JJAF COc1cc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2137958 FSDQQMWAVODHIT-KCWXNJEJSA-N 489.616 4.651 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4154510 GJSFHPKVAJMOSJ-XDIPAPSNSA-N 497.595 4.629 0 1 JJAF O=C(NCCc1ccc(Cl)cc1)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15968886 WYFBZERDXFAQEX-ILBGXUMGSA-N 455.945 4.650 0 1 JJAF biogenic O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1ccc(C(F)(F)F)cc1 25200026 CJJSIPIZNPZXSM-NQIIRXRSSA-N 499.514 4.789 0 1 JJAF biogenic COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]1[C@H]2C 25202455 OYLCCQPMKOSHSI-JCLQCLBGSA-N 454.592 4.587 0 1 JJAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@H]3CCN(Cc4ccccc4)C3)cc21 28245605 KKTSSEGXCGRMLE-NXRHPMPYSA-N 465.597 4.917 0 1 JJAF O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 29135194 DPRAZISSQCADOT-UHFFFAOYSA-N 456.399 4.865 0 1 JJAF CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1)C(C)C 40981062 DFTFGLPAHCOAEP-TVSVWYSMSA-N 455.731 4.950 0 1 JJAF COc1cc(/C=C/c2cc(O)c(CCCO)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 45358540 NRMPJPAJOFYRHT-RPYFTWFOSA-N 468.590 4.692 0 1 JJAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1coc2ccc(-c3ccccc3)cc2c1=O 71341852 DNYBHRQYSKGYEZ-RUZDIDTESA-N 466.493 4.788 0 1 JJAF CN1CCC[C@@H]1CCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCC3CC3)ncnc21 82179935 AMXAXENUFFNAIX-QGZVFWFLSA-N 460.504 4.698 0 1 JJAF CC1(C)CCN(Cc2ccc3c(c2)C[C@H](NC(=O)c2ccc(OC[C@@H]4CCCO4)cc2)C3)CC1 96174223 OBALYMYUANQMFR-VPUSJEBWSA-N 462.634 4.764 0 1 JJAF COC(=O)c1ccccc1S(=O)(=O)N[C@H]1CCCCCCCCCCC(=O)O[C@@H](C)CC1 103218241 OKPCIFSVBPWUQB-PMACEKPBSA-N 467.628 4.747 0 1 JJAF CC1=C(C(=O)OCc2ccccc2)C(c2nc[nH]c2Cl)C(C(=O)OCc2ccccc2)=C(C)N1 103218760 MJDKJNFUTZEALH-UHFFFAOYSA-N 477.948 4.785 0 1 JJAF COc1ccc(-c2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1 103249997 HBNSNTMPHHIWMG-UHFFFAOYSA-N 466.545 4.936 0 1 JJAF COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](N)Cc2c[nH]c3ccccc23)cc1 114612426 QYNDKLASXKOIIJ-RUZDIDTESA-N 451.574 4.844 0 1 JJAF C[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4[nH]ccc4c3)no2)cc1NS(C)(=O)=O 118845259 KIWAQJKLWXUMEC-OAHLLOKOSA-N 451.552 4.635 0 1 JJAF COc1ccc(NC(=O)[C@H](CC(=O)c2ccc(C(C)C)cc2C(C)C)N2CCOCC2)cc1OC 169333799 PJDCOWUHIUCNJV-DEOSSOPVSA-N 482.621 4.863 0 1 JJAF COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(Oc5ccccc5)ccc4O3)o2)n1 169336424 HMPSIIGMOBWHPM-JOCHJYFZSA-N 456.454 4.892 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCO 169695543 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4.527 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)ccc2O[C@H](C)C(=O)O)N1 587681277 RYRDYWMLLMSRHO-CLFVBBPSSA-N 487.163 4.826 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587858633 SGGHRTAZASXQHJ-KPWVOAKYSA-N 495.414 4.899 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(I)n1 587865071 UJYMAONGEIPTHE-UHFFFAOYSA-N 487.219 4.656 0 1 JJAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)ccc1OCCCc1ccccc1 587946500 WFADEHVNXLYQBS-UHFFFAOYSA-N 464.522 4.665 0 1 JJAF CCOc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C3CC3)on2)c2ccc(F)cc2)cc1C 653846301 VLKCUNGFRUAHBF-HSZRJFAPSA-N 451.542 4.968 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)([C@@H]1CC1(Cl)Cl)N2C(=O)OC(C)(C)C 962708972 JNNYJQRMUFSRJA-IWMITWMQSA-N 458.357 4.886 0 1 JJAF O=C1c2cc(-c3ccnc(Nc4nccs4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857572142 YEUXUEUKNZVRTA-HXUWFJFHSA-N 463.950 4.687 0 1 JJAF Cc1ccccc1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1 1857575044 JCPYXHXCKOMVKM-UHFFFAOYSA-N 452.470 4.513 0 1 JJAF CC(C)c1cc(-c2nnn(Cc3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O 1911579033 GNAPCWKTAGCIKW-UHFFFAOYSA-N 463.559 4.599 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1 2356463849 OUXKQUWVLAYRTJ-REIKBFKCSA-N 490.725 4.891 0 1 JJAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356790429 FOGMBFNGZYWDLG-ZQGZTERNSA-N 462.715 4.793 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4045348 VXDTUXKYCQIQEM-ILBGXUMGSA-N 481.955 4.832 0 1 JJAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1 13534380 IMCPEGAWOYJDMH-UHFFFAOYSA-N 463.384 4.946 0 1 JJAF CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 13597295 JNLRDLXILRYUQT-ZDHJBALTSA-N 472.629 4.757 0 1 JJAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccc(F)c2)c1 26178332 RDTMTOHCFMRNLE-UHFFFAOYSA-N 475.969 4.608 0 1 JJAF 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CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCCCN(C)C)co2)cc1 82073342 OCQRKVRNLOWQHF-DEOSSOPVSA-N 485.625 4.790 0 1 JJAF COc1cc2nc(NCCCn3ccnc3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82126540 IYUHEHQPLOVKNL-UHFFFAOYSA-N 486.498 4.977 0 1 JJAF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccco2)C[C@H]2C[C@@H]1C2(C)C 82141998 CIQQJQMLVGHWIF-BEKAIBRUSA-N 474.561 4.878 0 1 JJAF COc1ccc(-c2csc(NC(=O)[C@@H]3CCCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 84689220 NPKOBKJPUACFER-QFIPXVFZSA-N 485.631 4.699 0 1 JJAF CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(CCCC)c(N)n3)nn2)cc1 95587966 PZLAGEGFWLJZEQ-UHFFFAOYSA-N 493.700 4.975 0 1 JJAF O=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)N1 96270595 AQMJEBNVIIWPNU-MXHVWWQHSA-N 475.184 4.506 0 1 JJAF O=S(=O)(N[C@H]1[C@H]2CC[C@H]1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1 101007531 QGCMTZLAQQNVTP-YCIZQXFESA-N 474.051 4.783 0 1 JJAF Cc1nc2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1 101588452 PIYDNEWDZZFKKO-QYOOZWMWSA-N 472.633 4.797 0 1 JJAF 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Nc1cccc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O 587330927 CITLSWZLDNSOQY-UFHPHHKVSA-N 451.453 4.961 0 1 JJAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335030 KJZKSPJPFNGAAU-RSXGOPAZSA-N 463.461 4.609 0 1 JJAF CN1CCN(c2cc(Br)ccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587542989 ZVBAYFXPLHTYDL-RCZVLFRGSA-N 495.373 4.609 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)ccc1F 587572770 WRWAFUBHELJRPX-XLIONFOSSA-N 462.214 4.839 0 1 JJAF CCc1nccn1Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587579341 UQDKYBXXEULHLO-RPLLCQBOSA-N 456.498 4.911 0 1 JJAF CCC[C@@H]1C(=O)N2CCCc3cccc(c32)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587587521 GUDUWSALQZVSEY-OWDCXRFMSA-N 455.510 4.958 0 1 JJAF Cc1nn(Cc2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)o2)c(C)c1Cl 587657279 TUUCAGLWIKKPIT-UHFFFAOYSA-N 476.895 4.999 0 1 JJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(N)c1Br 587679616 RESCJNGBGIEVFQ-DYBLOJMWSA-N 458.169 4.739 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800036 DZEBPULOHQTSIA-PSLXWICFSA-N 478.358 4.553 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]12C(C(=O)O)=C1SCCCN1c1ccccc12 962375041 RFTMJCSRMNOHKG-RUZDIDTESA-N 463.628 4.642 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(C=C(c4ccccc4)Oc4ccc(O)cc43)N12 962661290 HTCAYNWYHRQCQK-VMPREFPWSA-N 464.521 4.716 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc(Br)s3)(C(F)(F)F)N12 962677326 ZQSJJUQSRMHPMJ-RTBURBONSA-N 485.325 4.963 0 1 JJAF COc1c(C)cc([C@]2(CC(C)(C)C(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1C 962761164 GUFZIPMZABJPDW-DVECYGJZSA-N 463.496 4.702 0 1 JJAF Cc1nc(SC[C@]2(c3ccccc3F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)nc(O)c1C 962765101 MBDLZEAAFMXIRJ-CVDCTZTESA-N 491.510 4.620 0 1 JJAF Cc1cc(Br)ccc1[C@@]1(CCCC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962765261 MSSWEAZLBPSBCV-GHTZIAJQSA-N 484.312 4.902 0 1 JJAF Cc1ccc2c(c1)[C@]1(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)C(C(=O)O)=C(c1ccccc1)O2 962766794 PCIWIORXPCFPCQ-IBVKSMDESA-N 479.454 4.773 0 1 JJAF Cc1nc(-n2cccc2)sc1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962919597 BNKHJDIAVRFGJR-SQJMNOBHSA-N 461.543 4.603 0 1 JJAF C[C@]1(c2ccc(Br)c(F)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927567 WJNPCIHPQNEPOV-JTHBVZDNSA-N 472.310 4.949 0 1 JJAF C[C@@H]1CC(NNc2ccccc2)=C[C@@]2(C1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963144757 MHCGIVXOFQBGOD-JLCUDIMXSA-N 470.595 4.515 0 1 JJAF CN(C)CCCCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772613681 HXLWQEBUUQKFBZ-FYWRMAATSA-N 454.578 4.944 0 1 JJAF Cc1ccccc1-n1nc(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)c(F)c2)c(C)cc1=O 1772617184 ZAUITWXGIQXSFV-UHFFFAOYSA-N 469.476 4.861 0 1 JJAF CC[C@@H](C)NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772635691 OKYMXHWJWMSLQW-HZPDHXFCSA-N 487.601 4.862 0 1 JJAF COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(C(=O)Nc4ccc(C)nc4C)cccc23)n1 1857565566 HLERYFGMPLDBRW-UHFFFAOYSA-N 482.548 4.683 0 1 JJAF COc1cc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=O)cc(OC)c1 1857588561 PFBPBDVYQLMPEA-QRVIBDJDSA-N 499.552 4.787 0 1 JJAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4)CC3)s2)cc1 1857746875 JNJZUQNREVHUNF-UHFFFAOYSA-N 478.666 4.915 0 1 JJAF COc1ccc2c(CN3CCC4(CC3)OCCO4)cn(CCCOc3ccc(F)cc3)c2c1 1857749506 SODXKILJYAWTHE-UHFFFAOYSA-N 454.542 4.597 0 1 JJAF COC(=O)[C@@H](C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356689469 KMHHDXNCJHEKML-QTVYFVPNSA-N 464.687 4.563 0 1 JJAF COc1cc2c(c3ccc(O)cc13)OC[C@H]([C@@H]1COc3ccc(OC4CCCC4)cc3[C@@H]1O)[C@H]2O 2356733527 BQSFWXRYGTXURL-HSWFVFMJSA-N 478.541 4.660 0 1 JJAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61908116 YWTQYFPIIHMCJN-NRFANRHFSA-N 461.518 4.732 0 3 JJAF CN1[C@H](C(=O)NCc2cccc(Br)c2)C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@H]21 253916515 IHBDJYMHOLWISV-TZYHBYERSA-N 475.390 4.643 0 3 JJAF COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCC(C)CC1 3987599 OJJKKSKUYRTJPF-UHFFFAOYSA-N 451.542 4.597 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NCc2ccccc2N)cc1 4077444 CMRABCAMYYTAOX-IXCJQBJRSA-N 464.569 4.896 0 1 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)c1OC 4295896 UJSDJQFMCDCZEY-DHLKQENFSA-N 482.939 4.947 0 1 JJAF CCCCc1ccc(NC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 15954533 YFKUUJOQFNHDSP-XGCWNURASA-N 458.562 4.573 0 1 JJAF biogenic CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)nnc12 20530617 DVGYWYKSFIHGEX-AWYKWWOESA-N 495.693 4.806 0 1 JJAF O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3C[C@H]3c3ccccc32)CC1 40454881 OBNAQKJYNBZASY-ZRKWFTTGSA-N 491.635 4.966 0 1 JJAF CCN(C(=O)Cc1ccccc1)C1CCN([C@@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 40848987 NPIMTHZZVPIUQA-FIPFOOKPSA-N 475.677 4.978 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 58614453 JUDDTCQAVPIYCO-SJQTYIEFSA-N 457.614 4.772 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O 73196231 AUKNVLCWJNTENM-UHFFFAOYSA-N 475.373 4.700 0 1 JJAF Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(-c2ccccc2)n1 95602856 MSDKNGQNNUUFPP-UHFFFAOYSA-N 493.527 4.617 0 1 JJAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)c3nccnc23)c1Cl 96173387 IFIZPIFKSPNBPX-UHFFFAOYSA-N 497.338 4.972 0 1 JJAF COc1nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)ccc1C1CC1 96177817 IVIBTAHBQDWLMQ-UHFFFAOYSA-N 457.559 4.787 0 1 JJAF O=C1N(Cc2ccccc2Cl)c2cccn2S(=O)(=O)N1Cc1cccc(Br)c1 96938779 QQVBBWZIIGYUSS-UHFFFAOYSA-N 480.771 4.639 0 1 JJAF O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1[C@@H]1C[C@@H]2CC[C@@H]1C2 100372677 PETCVZZPKYJZAU-DNRQZRRGSA-N 473.621 4.885 0 1 JJAF COc1ccc(CN([C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115731072 JTTXZORULVWRFT-XMMPIXPASA-N 451.544 4.662 0 1 JJAF CCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@@H](C)O 142846965 DEZRJJRDRQDNGV-CTNGQTDRSA-N 460.706 4.593 0 1 JJAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1OC 144317705 WCTRYHAQIBWVEQ-BJKOFHAPSA-N 466.530 4.780 0 1 JJAF COCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695406 JGVPBWVZQHDUJY-PKTZIBPZSA-N 463.555 4.896 0 1 JJAF COc1cc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)ccc1C(=O)O 169704109 HCOWABUPDFCPCU-UHFFFAOYSA-N 471.517 4.543 0 1 JJAF Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 219004159 BMMNFZQIYZENJO-UHFFFAOYSA-N 465.601 4.752 0 1 JJAF O=C1c2nnc(-c3ccc(F)cn3)n2C[C@@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219212464 ORSWBCKZTNWIOZ-INIZCTEOSA-N 465.838 4.586 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)[C@H]2[C@@H]1[C@H](OC(C)=O)O[C@@H]2OC(C)=O 238764104 IBLOMGVQDRSARZ-UDNKYMNTSA-N 464.599 4.612 0 1 JJAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@H]2CCc3ccccc32)cc1 261130163 KZVKGPJADMQNID-RRPNLBNLSA-N 486.612 4.658 0 1 JJAF O=C1[C@@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@](Cl)([C@@]1(Cl)[C@@]35Cl)[C@@]42Cl 263620700 LHHGDZSESBACKH-OWWQKKFFSA-N 490.639 4.618 0 1 JJAF in-vitro Cc1nn(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c(C)c1Br 586979345 XEBDADJRUAVWLU-UHFFFAOYSA-N 494.802 4.641 0 1 JJAF Cc1cc2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc2c(C)n1 587088128 JHEPMTWCABIRHV-CBKSTNSXSA-N 458.393 4.976 0 1 JJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(I)cnc4[nH]3)cc2F)c1 587143547 IIANKUMPZWGSLM-UHFFFAOYSA-N 489.244 4.742 0 1 JJAF CC[C@@H](c1nc2cc(Br)c(F)c(F)c2[nH]1)n1cc(I)c(C)n1 587185290 KJAZRLDYKLSNQI-JTQLQIEISA-N 481.082 4.713 0 1 JJAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343199 ALBWNJYGWMECPG-RLWLMLJZSA-N 461.445 4.536 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccn(S(=O)(=O)c4ccc(C)cc4)c1)[C@@H](C2)C3=O 587447968 GUKLSGLMBVVHKQ-RBJSKKJNSA-N 485.561 4.733 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542154 XJDITWYNDRWENS-FDORUFNTSA-N 483.314 4.821 0 1 JJAF CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546424 JQTXINRSACHNCX-NFBKMPQASA-N 473.403 4.635 0 1 JJAF COC(=O)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1 587676633 HUEFWZXCBJAHCR-XYZCENFISA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(/C=C/C(=O)O)=COc1ccc(Cl)cc12 587694038 GBDFHJLHHMCNRA-LPQGXPEQSA-N 464.718 4.937 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1 587700004 LFTLQNUNHMZALR-CYBMUJFWSA-N 451.767 4.907 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nnn(-c2ccc(Cl)cc2)c1C 587860643 BBOCIJFIIVLVEP-UHFFFAOYSA-N 461.831 4.809 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2cccc(C)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962717935 XWKPFIRMOUFULX-WIOPSUGQSA-N 487.449 4.969 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)CC[C@@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O 963232357 RPXUABNQEJFCCY-MVCUUDKNSA-N 486.653 4.708 0 1 JJAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1ccc2cccnc2c1 1772604491 PTHLHTGTQSORDU-QGZVFWFLSA-N 468.586 4.514 0 1 JJAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(C(F)F)c4)c(F)c3)c2)cn1 1772611018 AITAXESTGMQMMC-UHFFFAOYSA-N 451.452 4.738 0 1 JJAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1Cl 1772645591 UPBAPPUQVHJHCB-UHFFFAOYSA-N 482.943 4.815 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(CC4CCCCC4)[C@@H](Cc4ccccc4)C3)cc2c1 1857541474 CWGDCWFGAWALDE-QHCPKHFHSA-N 459.590 4.653 0 1 JJAF CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OC(C)C)s1 1857639751 GBKSJGHKSZVXAI-UHFFFAOYSA-N 461.609 4.682 0 1 JJAF CC(=O)O[C@H](CO)COC(=O)[C@H]1[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C=C[C@@]1(C)Cl 2356413351 YAYQHWPBCDRJRG-PXGWSQJWSA-N 455.035 4.886 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@@H](O)CC(=O)C(C)(C)[C@H](O)CC(=O)O1 2356590560 UBEGTFAXEAHJDQ-NGXQKHRBSA-N 463.640 4.630 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H](C(=O)O)C(C)C)C3=O)C[C@H]1O 2356720372 YPWGHJKEGSXKOV-NYULUDCUSA-N 485.621 4.985 0 1 JJAF O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789671 LBJSDOVEELWJKU-JWQCQUIFSA-N 493.623 4.583 0 1 JJAF CCCCc1nnc(-c2ccncc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 2004065 BMEBBGQUNYZRDY-UHFFFAOYSA-N 455.518 4.682 0 1 JJAF COC[C@H](C)Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(OC)cc2)n1 35934943 HBTBARXLPNPYLB-INIZCTEOSA-N 455.946 4.633 0 1 JJAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1cccc2ccccc12 36140664 ICPWQNURJPTVSL-BDGZGBIXSA-N 491.591 4.968 0 1 JJAF Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 40865718 RNSWXWFQTKBNOT-HSZRJFAPSA-N 492.023 4.835 0 1 JJAF COC(=O)[C@@H](C(=O)N1CCCC1)[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC 40891650 PWHCIMQLARPRNH-FCHUYYIVSA-N 497.389 4.549 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2 40937027 GGBVFZYNEIARBB-FQEVSTJZSA-N 453.533 4.514 0 1 JJAF in-vitro O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 40955753 RJGAPHDYUGIZDB-NDEPHWFRSA-N 465.588 4.714 0 1 JJAF CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)C1=O 72124710 YYXSOZMCBJMHOM-UHFFFAOYSA-N 474.527 4.539 0 1 JJAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccc(Cl)cc2)CC1 73142146 ZVLRHWQUTGFSGM-RUZDIDTESA-N 494.031 4.879 0 1 JJAF O=C(NCCCN1CCCC1)c1ccc(CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 82081868 BIHBNUUJPQUQJL-UHFFFAOYSA-N 482.584 4.641 0 1 JJAF COc1cc(-c2csc(NCCCC(=O)NCc3ccc(C)cc3)n2)cc(OC)c1OC 82195715 OEZPTRZFCHMDDV-UHFFFAOYSA-N 455.580 4.653 0 1 JJAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4cc(Cl)ccc4[C@@H]3C2)CC1)c1ccccc1 100846103 SBWHRYGCOLHDTI-BWSHLYMBSA-N 486.081 4.915 0 1 JJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3C[C@](C)(CF)Oc4cc(C(F)(F)F)ccc43)cc21 143487132 ACWAWZJLCIAYME-VGOFRKELSA-N 465.447 4.988 0 1 JJAF O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)N[C@H](c5ccccn5)C5CC5)cc34)cc2)CC1 146860790 GXKIHPXGVQZMIN-NDEPHWFRSA-N 495.583 4.506 0 1 JJAF COc1cccc([C@@H]2NC(=O)C[C@H]3C[C@H](C)[C@H](c4cccc(OC)c4)N3C(=O)/C=C\C[C@@H]2C)c1 169341444 PQYBFEBEHIYHIZ-ALXNRYMFSA-N 462.590 4.826 0 1 JJAF O=C(CC1(O)CCCCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697195 DJNLKADPUUFBDG-DKXQDJALSA-N 470.654 4.745 0 1 JJAF Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 201150984 CFHZZFYFOKMZNF-OAHLLOKOSA-N 486.542 4.512 0 1 JJAF N#CCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1 224630847 DHDFVRKPTNWFPK-DEOSSOPVSA-N 492.478 4.802 0 1 JJAF Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C 299857207 DWWCPHPUDHFFPN-NRFANRHFSA-N 470.964 4.976 0 1 JJAF CCN(CC(=O)N(C)C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1 473093194 SWIHLLWYHYBVDJ-UHFFFAOYSA-N 478.036 4.890 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 586931018 RXZBLYNICAGWKF-UHFFFAOYSA-N 496.612 4.576 0 1 JJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)cc1 586938030 IHYFKLGADNMAKW-JTQLQIEISA-N 492.317 4.968 0 1 JJAF Clc1cnn(COc2cccc(-c3nc4ccc(I)cc4[nH]3)c2)c1 587081843 HJLZJUCPDHCUMV-UHFFFAOYSA-N 450.667 4.721 0 1 JJAF COc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(C(F)(F)F)c1 587098634 VWJOBLISDYCMFV-UHFFFAOYSA-N 453.589 4.910 0 1 JJAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2c(Br)cnc(Br)c2[nH]1 587109202 VNXAWCWGXYTRLX-UHFFFAOYSA-N 465.023 4.867 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2cccc(Br)c2[nH]1)c1ccc(F)cc1 587170985 WNSKYZNIPZLFIC-UHFFFAOYSA-N 452.330 4.994 0 1 JJAF COC(=O)[C@]1(c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587320577 FURXTHLXFGHLOC-NFBKMPQASA-N 471.278 4.721 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352283 WEKHXOCEQVQUFA-SQHAQQRYSA-N 462.473 4.616 0 1 JJAF COc1ccc(C2=C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3cc(OC)ccc3O2)c(OC)c1 587408281 LKCWYPIQLSNDPE-MHZLTWQESA-N 459.498 4.897 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc3c(O)cccc3C1=O)O2 587409650 SBZXBCGZFAWPGX-KPJDJKPDSA-N 471.509 4.599 0 1 JJAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)Nc1ccccc1 587427031 CFFQXVVRVAWPHO-HRFSGMKKSA-N 459.498 4.600 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(I)=COc4ccc(Cl)cc41)[C@@H](C2)C3=O 587429310 UFFCBYVQNANJQI-ORAYPTAESA-N 466.658 4.660 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCOCC3)c(Br)c1)CC2=O 587456424 OKWWMAHVLWGXNG-QHCPKHFHSA-N 490.394 4.525 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587501631 JIQJVJZALUMGHS-DEOSSOPVSA-N 471.347 4.711 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587672281 SVNXPELEWFEFEW-SFHVURJKSA-N 488.540 4.977 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2OCCCO)N1 587675932 BMURJFUPHHEMQB-WLRWDXFRSA-N 473.180 4.736 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)OC=C2OCc2ccccc2F)N1 587731348 ZCOZAPAJEBLUCD-IPQOISQHSA-N 478.289 4.514 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cn(CC(=O)O)c3ccccc23)(C2CC2)N1 587754895 FJHRFIYHKNDWFI-ZAMGYDSWSA-N 457.343 4.815 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3cc(-c4nc5ccccc5s4)ccc3F)CC2)CC1 618009358 BRIZGLUUNDTRPB-UHFFFAOYSA-N 481.685 4.687 0 1 JJAF O=C(C[C@]1(C(F)(F)Cl)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1ccccc1 962713473 UUCMDLXFRWKCGX-QAPCUYQASA-N 465.777 4.743 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2cccnc2)(c2ccc(F)cc2F)N1 962922275 QWUOLMQFRVMHIA-BDYUSTAISA-N 474.463 4.749 0 1 JJAF Cc1cc(C)cc([C@]2(c3ccccc3CN3CCSCC3)NCCc3nc4ccccn4c32)c1 962979828 ANAOSVIFDGZVJE-GDLZYMKVSA-N 468.670 4.938 0 1 JJAF CCCCOc1cc(Br)c([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963015879 ASZHGHQNSXGAJW-LFVRLGFBSA-N 459.384 4.779 0 1 JJAF COCc1cc(O)nc(SC[C@@]2(c3ccccc3F)c3ccc(F)cc3C[C@H]3CCCN32)n1 963093943 BLZNFLZBFDAALS-CLOONOSVSA-N 469.557 4.663 0 1 JJAF C[C@]1(c2ccc(SCC(=O)O)cc2F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192669 PAMFRRISOJUYMA-VQIMIIECSA-N 477.863 4.537 0 1 JJAF COc1c(Cc2cccc3ccccc23)c(N)c(=O)n2c1SC[C@@H]2C(=O)Nc1ccc(C)cc1 1857570078 NZIOSLWXMCNASY-JOCHJYFZSA-N 471.582 4.777 0 1 JJAF CCCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857598869 ZKFIRMUVVZIOPE-BHIFYINESA-N 477.648 4.742 0 1 JJAF Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F 1857761425 WYYRAJGTUGUYGY-UHFFFAOYSA-N 479.003 4.910 0 1 JJAF CCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911581388 VXISVFHPPXCIDL-FQEVSTJZSA-N 484.021 4.974 0 1 JJAF CC1=C[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356311796 HAEAXMIAHWSEQS-GSLIJJQTSA-N 483.678 4.572 0 1 JJAF CC(C)=CCCC1=C2[C@H](C[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CCC(=O)[C@H](C)[C@@H]4[C@@H](O)C(=O)[C@]23C)OC1=O 2356334786 NFNDYUWVWPAOET-LSHKMGRVSA-N 468.634 4.962 0 1 JJAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@H]1CCCCCCC(=O)N1CCC2(CC1)OCCO2 2356536001 DIZAHSRKPFMGQP-HJOGWXRNSA-N 463.659 4.785 0 1 JJAF CC1(C)C[C@H](N(CCc2ccccc2F)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758630 SFKFKJQEQGUDIR-DEOSSOPVSA-N 475.564 4.981 0 1 JJAF CC(=O)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 776758 IYHCPNIDXOOEDC-RLWLMLJZSA-N 477.649 4.942 0 1 JJAF COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1 3926206 ZAEGMWXQQUWCTO-UHFFFAOYSA-N 494.515 4.629 0 1 JJAF O=C1CN[C@H](Cc2c[nH]c3ccccc23)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13740634 XHBXPLNFUMURDR-QGZVFWFLSA-N 455.402 4.749 0 1 JJAF C[C@@H](/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1 14964857 ZEYSIAGZLAHZDH-JJEJIETFSA-N 472.582 4.701 0 1 JJAF O[C@@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 19362566 JLRAWBWOQSHDSR-SVEHJYQDSA-N 492.610 4.984 0 1 JJAF COc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1 28525652 VHZDIJJPROYBJE-UHFFFAOYSA-N 460.534 4.808 0 1 JJAF CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 28642411 KJYVCGYIKICZEW-OAQYLSRUSA-N 499.080 4.771 0 1 JJAF COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1C[C@H](C)N[C@H](C)C1 34631824 YYOPPUAMJVYCGY-OKILXGFUSA-N 480.055 4.859 0 1 JJAF CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1 35952888 QMVMTEKLTFRTEL-UHFFFAOYSA-N 479.573 4.946 0 1 JJAF O=S(=O)(Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1)c1ccccc1C(F)(F)F 45188757 CVFOPUSOPYXPCA-UHFFFAOYSA-N 495.611 4.999 0 1 JJAF O=C(Nc1ccc2c(c1)CCC2)N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1 45322180 OZDUIAZVSYCGLJ-MHZLTWQESA-N 476.665 4.826 0 1 JJAF O=C(NC1CCCCC1)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2 45336997 APQIQXLLNBLHCT-WUNLWTINSA-N 496.607 4.704 0 1 JJAF C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CC(=O)O[C@@H]1O)COS(=O)(=O)O 58594471 UTGHYWBAVNHHJG-HPEYYLKWSA-N 484.655 4.973 0 1 JJAF C[C@@H](CNc1ncnc2c1nc(-c1ccsc1)n2CCCN1CCCC1=O)c1ccccc1 82188263 CYAMIJBLOFKVHO-SFHVURJKSA-N 460.607 4.783 0 1 JJAF COc1cc(-c2csc(NCCCC(=O)NCCc3ccccc3F)n2)cc(OC)c1OC 82195727 LFZFJNHUIKRAKM-UHFFFAOYSA-N 473.570 4.526 0 1 JJAF O=C(c1ccccc1C(F)(F)F)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196082 HDXFGAYPVAWJPL-UHFFFAOYSA-N 498.427 4.772 0 1 JJAF Cc1ccccc1S(=O)(=O)c1ccccc1Cc1c(-c2ccccc2)nn(CC(=O)O)c1C 103237941 RVFRAXPOCDTXAL-UHFFFAOYSA-N 460.555 4.675 0 1 JJAF COc1ccc([C@H](C)NC(=O)COc2cc(C(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1 117511943 BKUJJMIDYHPYMQ-HNNXBMFYSA-N 466.488 4.838 0 1 JJAF Cc1c(-c2ccccn2)nc2ncccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21 118092663 GFNQIKOWKWRBIZ-UHFFFAOYSA-N 452.562 4.661 0 1 JJAF CN(C)c1nc2c(c(Nc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2 144876788 KVKQYMNHALMEQK-UHFFFAOYSA-N 462.907 4.959 0 1 JJAF CC[C@H](Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 168400657 CTBIJMZOVXFZMW-RMKBEBRYSA-N 459.435 4.660 0 1 JJAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695203 DOEJAYHNWNEGSW-YADHBBJMSA-N 492.597 4.724 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@H](Cn5cnc6ncccc65)C4)cc23)ccn1 200793669 YPCIQYPBSSOCTF-GHTZIAJQSA-N 465.561 4.667 0 1 JJAF Nc1ncnc(N2CCC(c3nc(-c4ccc(F)cc4)cn3CCN3CCCC3)CC2)c1C1CCC1 219751649 GXXQTUGBAPRNKE-UHFFFAOYSA-N 489.643 4.809 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@](C)(CO)[C@H]2CC4)O1 257447361 IPZHIWYVRSTEKX-WIPFFMHPSA-N 472.666 4.775 0 1 JJAF endogenous,in-man C[C@@H](CN1C[C@H]2CC[C@H]1C2)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 299810789 GWWFGFGSTXCAIL-NUXNZHGMSA-N 461.450 4.768 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4)nn23)cc1 299855692 BGJIRNOWWHDNHP-UHFFFAOYSA-N 483.572 4.919 0 1 JJAF CS(=O)(=O)C[C@@]1(c2ccccc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331741 QPVLOHARQSUCAT-GMAHTHKFSA-N 494.462 4.849 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o1)CC2=O 587475178 MXDJLFSMTSBJCG-OAQYLSRUSA-N 456.539 4.701 0 1 JJAF Nc1cccc([C@]2(c3ccc4c(c3)OCCO4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587581696 WZZVBFOONMQWDU-LBNVMWSVSA-N 467.477 4.651 0 1 JJAF C[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587588674 RIMHXFPVHRAMCM-CAASOKRLSA-N 459.498 4.914 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ccnc(Br)c3)c(=O)c3ccccc23)c(O)c1 587664306 AQPMUJABCUPHGG-UHFFFAOYSA-N 465.351 4.762 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CN3CCCc4ccccc43)c(=O)c3ccccc23)c(O)c1 587667669 OYMHBPJBFFFIRQ-UHFFFAOYSA-N 482.584 4.708 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(OC)c2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587715354 CHSBOGOHUXFWBQ-CHNSCGDPSA-N 490.291 4.745 0 1 JJAF COc1ccc2c(c1)c([C@@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)cn2-c1ncccn1 587755240 HDERPNFVNKLQGG-XMHCIUCPSA-N 467.342 4.954 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](COC2CCN(C(=O)OCc3ccccc3)CC2)N1 587772357 ZZUDBIYTXVYUCP-HRAATJIYSA-N 491.401 4.981 0 1 JJAF COc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587805771 HRGLWQFXPDKYJN-MALQSCRYSA-N 462.359 4.876 0 1 JJAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587810114 SKINUGRAIOCGLE-XMHCIUCPSA-N 450.348 4.876 0 1 JJAF CCOC(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1 653688992 GTNQPSDMJWWWGY-UHFFFAOYSA-N 474.605 4.740 0 1 JJAF O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1 653706701 JJZFDILZILDRTQ-UHFFFAOYSA-N 453.511 4.889 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@]1(NC[C@H]3CC(=O)N(C)c4cccc1c43)[C@H](c1ccc(OC)c(OC)c1)O2 963025242 JRQIAYHIYSNACF-YOMQASTHSA-N 498.579 4.531 0 1 JJAF C[C@H](NC(=O)[C@H]1CCC[C@@H]1N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772584212 YYFDRTOFPWTNNV-VDLLWNFJSA-N 465.613 4.806 0 1 JJAF CNC(=O)C[C@H]1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(C(F)(F)F)cc1 1772614973 JOPXFNQCVYWCEU-HXUWFJFHSA-N 480.442 4.672 0 1 JJAF Cc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c(Oc2ccc(C(=N)N)cc2)c1 1857556596 PRHLEULNWNUTAI-UHFFFAOYSA-N 465.453 4.771 0 1 JJAF COc1cccc(CN2C(=O)CN(C(=O)c3cc4c(C)cccc4[nH]3)C[C@@H]2Cc2ccccc2)c1 1857557434 HZXBVXQMDRQLAO-QHCPKHFHSA-N 467.569 4.581 0 1 JJAF Cc1cc(F)ccc1Cn1ccc2cc(NS(C)(=O)=O)cc(-c3cn(C)c4c(O)nccc34)c21 1911575852 JLTPOAZFWIASFF-UHFFFAOYSA-N 478.549 4.768 0 1 JJAF COc1ccc(C(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1OC 1911576525 WPHIVILTAYTAFE-UHFFFAOYSA-N 467.591 4.944 0 1 JJAF Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C 8829598 HSLSZMIILKBKJJ-RJVBPIPUSA-N 474.605 4.675 0 3 JJAF CC(C)[C@H](NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccccc2)c1)C(=O)O 12725923 QWRIARVUXIOXNT-HPEPBICTSA-N 470.569 4.768 0 3 JJAF CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C1CCCCC1)C(=O)c1ccccc12 95566899 MVMHJLQYKDYXKF-NAKRPHOHSA-N 479.573 4.599 0 3 JJAF C[C@@H](/C=C1\C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 1610827 XJCMCNILUZGERI-QLRJEXERSA-N 459.028 4.572 0 1 JJAF COc1ccc(CN2CC(=O)N3C[C@H](c4ccc(C)cc4)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2133673 JSSFEEYRLSKNLF-AYWVHJORSA-N 479.580 4.717 0 1 JJAF biogenic COCCCNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1OC 2482329 UOYWTCZNSZTHNB-UHFFFAOYSA-N 463.303 4.685 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4206569 NXEYTWCVEAUBLU-TZIWHRDSSA-N 452.357 4.682 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4207134 KFUOQTASWQHJGM-RCLSDMTESA-N 495.776 4.753 0 1 JJAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)c1ccc(C(F)(F)F)cc1 4222188 ATHLUFRJJYWQBU-PXNSSMCTSA-N 499.514 4.789 0 1 JJAF biogenic COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2cccc(C)c2)[C@H]1c1c[nH]c2ccccc12 9603306 QSZZTMAGXQHINB-WUFINQPMSA-N 481.596 4.762 0 1 JJAF CNC(=O)CN(C)CC1=CC(C)(C)Oc2cc([C@H](C)CCCc3ccc(F)cc3)cc(O)c21 13455760 NGVWZEZNJDHYTC-GOSISDBHSA-N 454.586 4.890 0 1 JJAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](CNS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 13471286 WGCXUGFPWKBWOP-QGZVFWFLSA-N 469.006 4.832 0 1 JJAF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(CO)cc2)[C@H]1O 13673020 ZGOPXRRIEDEGAJ-CLJLJLNGSA-N 473.679 4.892 0 1 JJAF CCCCc1nc(-c2cccc(C(=O)OC)n2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742396 BPFFIACBFFFYLC-UHFFFAOYSA-N 493.571 4.970 0 1 JJAF CC(C)[C@@H](c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761723 LBHDTSVRSHXIQX-QHCPKHFHSA-N 482.602 4.988 0 1 JJAF C[C@@H]([C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(C)C(=O)C[C@@H](CC(=O)O)C(=O)O 13776793 MKPPODPKGOWVRL-GZRFBZBPSA-N 466.361 4.732 0 1 JJAF CCCc1nc(-n2cccc2)c(/C=C/C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832376 OQNKPXIIHNLSKT-CCEZHUSRSA-N 479.544 4.620 0 1 JJAF CCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 27733096 SHYABCPNNDLAJJ-NHCUHLMSSA-N 478.998 4.632 0 1 JJAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2cccnc2)cc1F 28979491 JHSDONNXLGECJP-QHCPKHFHSA-N 495.963 4.778 0 1 JJAF COC(=O)[C@H]1Cc2ccc(OCCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)cc2OC1=O 40379762 KORIKKLQSZIORK-OAQYLSRUSA-N 463.530 4.820 0 1 JJAF COc1cc2c(cc1OC)-c1c/c(=N\c3c(Cl)cc(Cl)cc3Cl)n(C)c(=O)n1CC2 52971150 AZQSHXSLEAHWPG-NCELDCMTSA-N 466.752 4.620 0 1 JJAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)C2CCCC2)nn1 70463237 LYXQKLVAGXENOG-ZHRRBRCNSA-N 456.484 4.578 0 1 JJAF CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1 72126089 BEOUENOFTHVBTQ-YADHBBJMSA-N 476.621 4.865 0 1 JJAF O=c1n(Cc2ccc(C(F)(F)F)nc2)nc2c(-c3ccncc3)c(-c3ccc(Cl)cc3)cnn12 72317616 LOLQZUDLOOHVCH-UHFFFAOYSA-N 482.853 4.736 0 1 JJAF COc1ccc(Oc2nc(NCCc3cc(OC)ccc3OC)nc(N3CCC(C)CC3)n2)cc1 82065941 CPFMLKWYVKHESS-UHFFFAOYSA-N 479.581 4.581 0 1 JJAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCc3ccccc3)c2cc1OC 82127489 HXXZKFTVBYMSCA-OAQYLSRUSA-N 478.593 4.612 0 1 JJAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144418 JOSFSUAJXHXIBJ-RTBURBONSA-N 490.604 4.582 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C[C@H](O)CSc1ccc(F)cc1)CC2 84688770 FSESYEMXAXXWSH-LVXARBLLSA-N 453.579 4.944 0 1 JJAF Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1 96273145 BFKCEYQZBNQEGT-UHFFFAOYSA-N 497.651 4.880 0 1 JJAF CC(C)N1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(F)cc3F)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338157 MORUGIDJKBNFMS-HCRBLMMWSA-N 492.557 4.669 0 1 JJAF COc1ccc(OC)c([C@H]2/C(=C(\O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)C(C)=Nc3nnnn32)c1 104060491 DNGPVTLFJMVZTI-BAMNSUKRSA-N 455.559 4.633 0 1 JJAF Cc1cc(C(F)(F)F)cnc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)O)cc1 113165440 QSHZUPQNJLCBOA-UHFFFAOYSA-N 450.438 4.503 0 1 JJAF CCC[C@H](C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1 145880196 GBBBRGOAYWIKEL-FQEVSTJZSA-N 471.609 4.844 0 1 JJAF O=C(NCc1nnc2n1CCC2)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccc(F)c2)O3)s1 169710447 IDVJLAHSRXEJMB-LJQANCHMSA-N 491.548 4.609 0 1 JJAF C[Si](C)(C)CCOC(=O)[C@H]1[C@@H]2CC(=O)[C@H](c3cc(O)ccc32)[C@@H]1C(=O)OCc1cccc(F)c1 195262950 HARHJEIXHQYICQ-KAMZKSLDSA-N 484.596 4.542 0 1 JJAF COc1cc(Cl)ccc1N1C[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 205719642 MLHVNNQJJGKNCL-GFCCVEGCSA-N 451.957 4.525 0 1 JJAF NCCO[P@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231944494 MUJGIVXHPSNEKN-WDSABWLGSA-N 487.618 4.505 0 1 JJAF COC(=O)[C@@H]1N2C(=O)C[C@H]2S[C@@]1(C)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 473145175 LZMINMYBZJNKGE-ZHRMCQFGSA-N 466.584 4.706 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@H](C)O1 586967619 CKUPCCBVMNAQHQ-HOTGVXAUSA-N 489.580 4.737 0 1 JJAF CC(C)n1c(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)cc(Br)c1Br 587005260 QBEPMGNFCNZBRM-UHFFFAOYSA-N 461.179 4.541 0 1 JJAF CN(C)CCOc1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587021022 HQYSCMSOSNLWCM-UHFFFAOYSA-N 456.575 5.432 0 1 JJAF CCCc1nc(-c2nc3c(Br)cc(C(=O)OCC)cc3[nH]2)nn1-c1ccccc1F 587156329 LELRNIGIVRFTNP-UHFFFAOYSA-N 472.318 4.841 0 1 JJAF C[C@@]1(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587175331 YHHZCQYSFYYWED-KRWDZBQOSA-N 459.193 4.991 0 1 JJAF COc1cc2c(c3c1[C@]1(CC(=O)c4cc(C)cc(N)c4O1)c1c(O)cccc1O3)[C@@H]1C=CO[C@@H]1O2 587407324 HAYYDNVBROIZAS-CRYRJBRHSA-N 471.465 4.652 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C(=O)CN3CCC(C(F)(F)F)CC3)c[nH]1)CC2=O 587464894 YSIIVQPZCDBTMX-QFIPXVFZSA-N 464.484 4.836 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1ccc(I)cc12 587573572 ZTPVZQPEMYBHAB-SIKLNZKXSA-N 470.262 4.800 0 1 JJAF COP(=O)(C[C@@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)OC 587605344 CFABOJJQAFCSDZ-ZJSXRUAMSA-N 470.414 4.658 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)OCO3)(C(F)(F)F)N1 587706174 ORKKFLRKXZAEED-DGIBIBHMSA-N 474.248 4.882 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3[nH]cc(I)c3c2)N1 587734293 ROIWIKRFIDAQCE-PWJLMRLQSA-N 486.126 4.693 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)no1 587742794 MSOZJUGYYSXYMX-IPQOISQHSA-N 458.331 4.935 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2[C@@H](Cc2ccccc2)C(=O)O)N1 587758840 YJRYOSFIWFYQLR-GBSMKCJWSA-N 457.343 4.882 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587774280 LVPDZRGYQGFQET-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2c(C)cc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792154 ANXZPMVUWXIMBJ-UPCLLVRISA-N 476.386 4.814 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@@H](c2cc(Cl)c(=O)n(Cc3ccc(Cl)cc3)c2)N1)C(F)(F)F 962730944 PMCRGJSGRSMLAU-VQTJNVASSA-N 481.301 4.939 0 1 JJAF CCOC(=O)CCCC[C@]1(c2ccc(OC)c(OC)c2OC)NCCc2c(OC)ccc(Cl)c21 963260166 WGODYXVQZPZCAW-AREMUKBSSA-N 492.012 4.887 0 1 JJAF Cc1c(O)ccc2c1[C@@](Cc1ccccc1Br)(c1ccc(F)cc1)N[C@H](C(=O)O)C2 963492582 RWEFBBNIGUPSKD-GBXCKJPGSA-N 470.338 4.687 0 1 JJAF O=C(NC1CCCCC1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O 1772580741 ZXEKGQAMOBGTAH-UHFFFAOYSA-N 456.583 4.589 0 1 JJAF O=C(NCc1ccccc1)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1 1772653156 HTHHKXUTDJTRGL-AFARHQOCSA-N 477.678 4.867 0 1 JJAF O=c1ccc2ccc(OC[C@@H](O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)cc2o1 1857569105 OPCBPDSWTOHJFH-OAQYLSRUSA-N 483.549 4.844 0 1 JJAF CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 1857649027 PGXKVCTXUZHTHO-NQHRYMMQSA-N 490.696 4.922 0 1 JJAF COc1ccc(CC(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@H]3C)cc1 2356740612 VMYKKNLJTUSBJE-VFNTXKHWSA-N 454.592 4.587 0 1 JJAF CC1=C[C@H](CN2CCN(c3ccccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 2356858140 SWKOQGFLWASCTQ-YTFSRNRJSA-N 451.659 4.981 0 1 JJAF N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)c(Cl)c3)cc3c(O)cccc32)c1 13474306 CHROGWSHBDHTME-UHFFFAOYSA-N 481.383 4.959 0 1 JJAF c1ccc(COc2ccc(OCCCc3nnn[nH]3)cc2OCc2ccc3ccccc3n2)cc1 40506020 KMQBATNEZIJBGA-UHFFFAOYSA-N 467.529 4.918 0 1 JJAF CN(C)CCCOc1ccc(CN(C)CCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1 40933179 BVHMEFMIZAWJTC-UHFFFAOYSA-N 452.426 4.576 0 1 JJAF CC(C)(C)[C@]1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1 45258504 FURLYCMNDIFIIK-NDEPHWFRSA-N 476.665 4.922 0 1 JJAF CC1=C([C@H]2CCCN(C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1 45352869 QIPQTFPYMICAEG-HNNXBMFYSA-N 463.028 4.521 0 1 JJAF CC(C)(C)CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1 59784208 JSUUDWPORGQXHO-QRBHQTINSA-N 468.641 4.668 0 1 JJAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 66058811 KPKXCNBRDCLNEW-NRFANRHFSA-N 471.340 4.899 0 1 JJAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccn3)cc2C1)C(F)(F)F 66252629 GXJKYQIAVVFXIE-HNNXBMFYSA-N 490.503 4.638 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OC[C@@H]3CCCN3C)co2)cc1 82073357 AKEXASXGVPBWOY-URXFXBBRSA-N 483.609 4.543 0 1 JJAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081199 NDSHBKVDTYJWPS-GOSISDBHSA-N 464.031 4.639 0 1 JJAF COc1cccc(CCNc2nc(N3CCN(c4ccccc4)CC3)nc3cc(OC)c(OC)cc23)c1 82128756 HQZSIQLWRCLXDI-UHFFFAOYSA-N 499.615 4.637 0 1 JJAF CCOc1ccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2CC(C)C)cc1 82191606 OQGFIOBKZHGPCS-UHFFFAOYSA-N 485.588 4.864 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 82214258 PPXOTXIPEIAJKO-VKAYRDBVSA-N 478.633 4.761 0 1 JJAF O=C([C@H]1CCCN1C(=O)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1 95597745 OMNHKHZTDJUVRD-HXUWFJFHSA-N 454.477 4.509 0 1 JJAF COC(=O)[C@@H](CC(C)C)Nc1nc(SCc2ccccc2Cl)nc2nc(N)sc12 95601911 QYYTVPCDMRVGDU-CYBMUJFWSA-N 452.005 4.614 0 1 JJAF Cc1cc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3nnc(C)c-3c2N)ccc1Cl 103618013 CTULUFIYWKSNKS-UHFFFAOYSA-N 487.416 4.681 0 1 JJAF CC(=O)N1CCCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)CC2)CC1 114724102 NIFVHHHZBHSBQS-OYRHEFFESA-N 485.698 4.507 0 1 JJAF C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)(F)F 116564723 WQXORXCPXXDTAR-CMPKWODGSA-N 451.532 4.959 0 1 JJAF O=C(C[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1)c1ccccc1 169304958 VJCKHSJJOZOCCL-FUHWJXTLSA-N 469.588 4.572 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3ccc(F)c(CN(C)C)c3)cc2)c(CC(C)C)nn1C 199934378 OYCYNVBHMJSUKL-UHFFFAOYSA-N 458.603 4.596 0 1 JJAF CCOC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc3nc(C)sc3c2)nc1=O 204098177 CLHVMZPUJJWLIC-UHFFFAOYSA-N 454.939 4.783 0 1 JJAF COc1cc(C2OCCO2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204151159 XXGFUXOOCXYEEQ-UHFFFAOYSA-N 457.534 4.632 0 1 JJAF CC[C@](c1ccc(C(F)(F)F)cc1)([C@H](O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21 208052275 OFLUGYVSJQMIHS-QUCCMNQESA-N 491.482 4.596 0 1 JJAF CO[C@]12CC[C@@]3(C[C@]1(C)[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 224264886 KRIYYCXLEZZCFO-JJIKELEOSA-N 487.640 4.740 0 1 JJAF O=C(O)c1ccccc1[C@@]1(c2ccc3c(c2)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587534744 FTZOSFWOQWNIAZ-NDEPHWFRSA-N 456.494 4.944 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccccc1)Oc1ccccc12 587615868 HTOYDESPXBYHQU-PAUTXSKSSA-N 450.446 4.952 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3ccc(C(F)(F)F)n3)c(=O)c3ccccc23)c(O)c1 587667371 KLDDKBNYHFOIKU-OAHLLOKOSA-N 499.493 4.732 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCN3Cc3ccccc3)c(=O)c3ccccc23)cc1OCC 587669732 NOCUCPGRSUXJMB-DEOSSOPVSA-N 483.568 4.776 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(c3cccc(Br)c3)C2)N1 587679607 NCRNCEAXWZJRFE-BUXKBTBVSA-N 454.181 4.991 0 1 JJAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587716827 WKDBAPMDPCBUHJ-JEOXALJRSA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1C[C@H]2CN(C(=O)OCc2ccccc2)C1 587773547 JYAHDGZMJKMKEA-JLSDUUJJSA-N 459.359 4.606 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)N1 587851865 XTCJVRWDABAUPB-XTZNXHDOSA-N 481.214 4.717 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cccnc2)(c2c(N)sc3c2CCC3)N1 587859069 VHNXZXRLVWCSEA-AMXDTQDGSA-N 458.400 4.942 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(-c2ccc(C)cc2)ccc1=O 587860515 ZBLFDHXAIMNTHZ-UHFFFAOYSA-N 469.328 4.798 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nc(N)sc1-c1ccc(F)cc1 587860696 DEXCJBUWQBYQFK-UHFFFAOYSA-N 462.428 5.111 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1 653718843 ZKJDQAIHHSXKCI-UMEGOILYSA-N 469.589 4.637 0 1 JJAF O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1ccccc1Cl 653779541 RVHKRSNXGQTWBG-UHFFFAOYSA-N 457.965 4.711 0 1 JJAF CCOC(=O)[C@]1(c2c(F)cccc2Br)c2cccc(F)c2CCN1[C@H]1CCSC1 962706889 MNKFIBOTVPNBAF-RCDICMHDSA-N 482.390 4.898 0 1 JJAF COc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962719379 YTZXDTCGADSLKW-YMIBRCGYSA-N 455.595 4.942 0 1 JJAF CC(=O)Oc1ccc([C@]2(c3cc(F)c(F)c(F)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731907 UUWRHFIWHICCBM-ZJSXRUAMSA-N 493.403 4.967 0 1 JJAF CCOC(=O)CC[C@]1(C2CC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016616 LFDRQSQKJCBWER-CUNXSJBXSA-N 494.975 4.922 0 1 JJAF O=C(O)c1ccccc1[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177382 ILUCOHTZHRGDCH-FDDCHVKYSA-N 475.850 4.948 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1cnc3[nH]cc(C)c3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797074 WSSGZWYXUJYVHI-VWLOTQADSA-N 494.551 4.727 0 1 JJAF COc1ccccc1CCN[C@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772597302 BFDQJSRIWPSQJT-QFIPXVFZSA-N 496.636 4.753 0 1 JJAF COc1cc(CCN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 1772611980 GUUUIDZRGJYTMH-UHFFFAOYSA-N 490.029 4.618 0 1 JJAF NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1 1911573398 XLEJQJHLVYRAHX-UHFFFAOYSA-N 476.583 4.510 0 1 JJAF CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)[C@H](O)[C@@H](C)[C@@H](C)C2 2356441973 KFTCQKGLZKQBNY-AYSMAOOMSA-N 486.561 4.827 0 1 JJAF CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=Cc1ccc(O)cc1 2356691451 JZZJEBOMWXWTEY-SVBPBHIXSA-N 490.508 4.845 0 1 JJAF O=C(O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442084 DHYURGXXTBBTRE-KRWDZBQOSA-N 451.372 4.596 0 1 JJAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NO2)cc1 13489895 LLVJLVXHUYXINR-AREMUKBSSA-N 497.576 4.800 0 1 JJAF CCCC[C@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13831748 IVQQERPSCPHOSQ-SFHVURJKSA-N 470.875 4.829 0 1 JJAF O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 25981464 DUQYLOPGLOOVAP-QHCPKHFHSA-N 478.643 4.684 0 1 JJAF Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CC[P@](=O)(O)C[C@H](O)CC(=O)O 26673507 NBWGEXMQIQJQJZ-OAQYLSRUSA-N 471.465 4.820 0 1 JJAF COc1ccc([C@@]2(Cc3ccncc3)CCN(C(=O)OC(C)C)C2=O)cc1OC1CCCC1 27406807 FOVVRXVNPNCZHA-SANMLTNESA-N 452.551 4.669 0 1 JJAF CCCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27735002 GFAFVTUFNWNKLJ-DHIUTWEWSA-N 477.026 4.802 0 1 JJAF CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28093875 HVZQBAZMFIUZBO-UHFFFAOYSA-N 486.403 4.544 0 1 JJAF COc1ccc(C(=O)NC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12 28565164 XOUGBAULWLYXHA-UHFFFAOYSA-N 479.487 4.564 0 1 JJAF Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(I)ccc32)cn1 29553506 UEKORCWBOSZPMJ-UHFFFAOYSA-N 472.286 4.777 0 1 JJAF O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@H](O)Cc2ccc3ccccc3c2)s1 36160031 XMZZINOBVHKJPS-VXKWHMMOSA-N 451.588 4.907 0 1 JJAF Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O 40380487 QASOYNCNSYBPTE-UHFFFAOYSA-N 463.578 4.766 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O 66111496 TZLRBFBVBXLJGZ-KNQAVFIVSA-N 456.373 4.958 0 1 JJAF COc1ccc(CNc2nc(N3CCc4ccccc4C3)nc3cc(OC)c(OC)cc23)cc1 82126057 NVYGRBZHNREMJM-UHFFFAOYSA-N 456.546 4.830 0 1 JJAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCSC 82220427 PHMGTSHBSWKHLL-QREDHFMISA-N 488.694 4.534 0 1 JJAF CCc1cc2c(cc1N1CCC(N3CCN(C)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114801397 XRFTUXVJAWPBNU-UHFFFAOYSA-N 495.671 4.688 0 1 JJAF CCCCCS(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118745194 MSLVYNFNOKFAGQ-UHFFFAOYSA-N 488.613 4.919 0 1 JJAF CC(C)OC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145511081 AQWKEECTJPSAEC-IBGZPJMESA-N 452.532 4.683 0 1 JJAF COC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1)C(C)(C)C 145576708 BVGOQNJJJLYCQS-PZJWPPBQSA-N 481.574 4.714 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@H](Cn5cnc6ncccc65)C4)cc23)ccn1 200793738 YPCIQYPBSSOCTF-WIYYLYMNSA-N 465.561 4.667 0 1 JJAF COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@@H]1C 205013326 AJPHAKJTBZKFNC-GHTZIAJQSA-N 487.579 4.864 0 1 JJAF Cc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@@H](C)C[C@@H](C)C4)CC3)c(C)o2)cc1C 206403695 KKLNNJDXOKMMOH-OYRHEFFESA-N 480.697 4.963 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)/C=C/c1ccc(F)cc1F 217984778 QPFNZYAQAQZFPD-KSBKHAFUSA-N 490.915 4.726 0 1 JJAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2cccc3c2[nH]c2ccc(Cl)cc23)CC1 299856963 LNYGRBVKUJVBHT-UHFFFAOYSA-N 460.965 4.581 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)nc1-2 586985158 KSAXUVIFLRAFAH-GFCCVEGCSA-N 460.685 4.924 0 1 JJAF O=C(CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024208 QEYURYRUOIKLBS-UHFFFAOYSA-N 452.849 4.720 0 1 JJAF O=C(COc1ccccc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)Nc1ccccc1F 587154819 RYTYRNDKCNTBFS-UHFFFAOYSA-N 465.794 4.800 0 1 JJAF CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587322018 FTLNDQOXZCVILQ-OFNKIYASSA-N 468.278 4.525 0 1 JJAF C[C@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332280 FXAQQXPIFHDSAT-AOYPEHQESA-N 463.461 4.609 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cn(-c4ccccc4)nc1-c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587432555 QOQWPJWDXMFDEF-PPHZAIPVSA-N 452.466 4.765 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)sc2c1C(=O)N/C(=C/Cl)N2 587619151 QWTVCQZXTYOVMI-BJHVAGNNSA-N 468.918 4.832 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)C(F)F)cc3)c(=O)c3ccccc23)c(O)c1 587668015 YGHGNFIOCZYZRM-UHFFFAOYSA-N 499.539 4.601 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H]3Cc4ccccc4O3)c(=O)c3ccccc23)cc1OCC 587668334 ACBYFKYEXOHRBV-XMMPIXPASA-N 456.498 4.505 0 1 JJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(N)c1Br 587677725 LKUMCWGSMJAPLW-DYBLOJMWSA-N 458.169 4.739 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(I)n[nH]c3c2)N1 587735311 VQMTUEQCYJIMIX-BCTVWOGZSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)cc12 587820306 AUPMHAMWEYSITB-FNODVLLQSA-N 466.306 4.657 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 587867987 GELSJLZSNOCXKV-UHFFFAOYSA-N 475.374 4.628 0 1 JJAF CCOC(=O)c1cc(OCC)n(-c2c(Br)cccc2-c2cnn(C)c2)c1OCC 587934417 DYSGNHIWVOAXTP-UHFFFAOYSA-N 462.344 4.614 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1C=C[C@]2(C1)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961754051 ZOOSOSFZPYXLSX-QYBDOPJKSA-N 455.599 4.886 0 1 JJAF O=C(O)c1cccc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1Br 962643877 WWVXTBJNYYBBHS-CYFREDJKSA-N 463.375 4.984 0 1 JJAF Cc1cc(C)nc(Oc2ccc([C@@]3(C)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)cc2)n1 962675618 XPUJUBFZKUBNMG-WUFINQPMSA-N 468.557 4.796 0 1 JJAF Cc1ccc(C)c(CC[C@]2(c3ccccc3C(F)(F)F)N[C@@H](C(=O)O)Cc3c2nn(C)c3C)c1 962713034 OZBIBFONTATMNT-RCZVLFRGSA-N 471.523 4.839 0 1 JJAF C[C@]1(CSc2nncs2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963025666 RDKONWSZGOTISY-JPYJTQIMSA-N 499.017 4.832 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCCc3ncc(C(F)(F)F)cc32)N1 963170990 JSOYZNAOXOUHSL-WMZOPIPTSA-N 464.793 4.951 0 1 JJAF CN1CCc2c(Br)cccc2[C@H]1[C@H](CNC(=O)OC(C)(C)C)CC1CCOCC1 963282844 YSOXQRLOAHFDKN-LAUBAEHRSA-N 467.448 4.936 0 1 JJAF Cc1c(O)ccc2c1[C@@](c1ccc(Cl)cc1)(c1ccc(CN3CC=CC3)cc1)N[C@H](C(=O)O)C2 963529853 ZGPUIYPSHKBRMN-CUBQBAPOSA-N 474.988 4.617 0 1 JJAF CCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 1772611663 MSCGNHYLPWEZPC-UHFFFAOYSA-N 474.605 4.824 0 1 JJAF Oc1nc2ccc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cn5)cc43)cc2[nH]1 1857582701 KFGULMUSOJKNHW-UHFFFAOYSA-N 477.315 4.616 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N(C)CCNC(=O)OC(C)(C)C)cc3n2)cc1Cl 1857604320 JCHDOVSNXVZGJC-UHFFFAOYSA-N 460.962 4.633 0 1 JJAF Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCO)CCCC5)n3)cc2F)cn1 1857610981 FGOJSZMRJXSOEP-UHFFFAOYSA-N 452.559 4.645 0 1 JJAF C[C@H](NC(=O)c1c(C2CCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1 1857619113 BSJCLXWNFKSQIG-AWEZNQCLSA-N 472.467 4.802 0 1 JJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O 2356308389 PYTZKUONQRFNNU-RIZXTNPESA-N 478.699 4.790 0 1 JJAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356580829 BIJGCZZUJZMGCP-USMQOEBRSA-N 490.688 4.832 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)cc1 4045979 UMVIVXKTHOZKAB-BDYUSTAISA-N 457.574 4.602 0 1 JJAF [O-][n+]1ccc(C[C@@H](c2ccc(C3(O)CC3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442117 GFOVPHSIJYDMMW-IBGZPJMESA-N 463.427 4.879 0 1 JJAF CS[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13583045 ZWIGLVLWFMWWPB-TYOFZRJGSA-N 490.710 4.741 0 1 JJAF C[C@@H](O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1 13738585 IZBZXMFQVPZEGF-BRXVMWLGSA-N 479.621 4.676 0 1 JJAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3ccccc3c2)cc1 13761520 IDDGCVGQUZZIPY-LJAQVGFWSA-N 466.489 4.976 0 1 JJAF CCC(=O)[C@H]1[C@@H](c2ccc3c(I)c(OC)ccc3c2)C[C@@H]2CC[C@H]1N2C 13862684 SEXMPSRXTAKRNW-VZRKHXGSSA-N 463.359 4.998 0 1 JJAF CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 18256151 PRPDZNDCOIZYDH-BXUWQIASSA-N 477.399 4.639 0 1 JJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCN(C)CC4)c3)nnc2c1 28702856 LARRSIBKNUNYRQ-UHFFFAOYSA-N 482.632 4.987 0 1 JJAF N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1 29484394 VKFGNQCXLCROIA-UHFFFAOYSA-N 464.319 4.876 0 1 JJAF COc1ccc(C2(c3ccc(OC)cc3)CN(C3CCN(Cc4ccccc4)CC3)C(=O)N2)cc1 34802343 SDTXFAOVLONHRG-UHFFFAOYSA-N 471.601 4.637 0 1 JJAF O=S(=O)(Nc1ccc(CCN2CCCC[C@H]2CCN2CCCC2)cc1)c1cccc2cccnc12 45194550 MCFYKNUJZBNHQY-SANMLTNESA-N 492.689 4.919 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCC1 45284952 LWWLSQSVRJIOFD-LOSJGSFVSA-N 458.593 4.730 0 1 JJAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1 72116479 MNPONNYJYUEWRH-JOCHJYFZSA-N 478.593 4.588 0 1 JJAF COc1ccc(Oc2nc(NCCc3cc(OC)ccc3OC)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 82065885 BQJZDZIJIVSPMO-RTBURBONSA-N 493.608 4.827 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccccc2)n1 82133307 WSOFMUUKHZTPLE-OALUTQOASA-N 460.578 4.891 0 1 JJAF CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 82180637 AKGUHVXVGDQTEV-QHCPKHFHSA-N 471.642 4.954 0 1 JJAF CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)n[nH]1 84617781 SDLZNEBGHGGFNW-UHFFFAOYSA-N 462.506 4.520 0 1 JJAF CCCc1cc(CCC)nc(NC(=O)NS(=O)(=O)[C@H]2CCCCCCCCCCC2=O)n1 103169441 AFQFYGQKPPNEKG-NRFANRHFSA-N 466.648 4.685 0 1 JJAF CN(Cc1cccc([C@@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)CCCF 114734818 PGAACESYQNEENM-JOCHJYFZSA-N 453.023 4.625 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(\C)CC[C@H](OC(=O)c3ccccc3)[C@@]12C 169368898 GAGKMCOQPVBDOW-CPWJEUBUSA-N 494.584 4.700 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1cccc(F)c1F 206839498 PPGSXGUNCMXHHT-FQEVSTJZSA-N 494.903 4.822 0 1 JJAF N#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)O)cc3)c3ccncc32)cc2cc(Cl)ccc21 218565008 DFSUFCXGSMOZJI-UHFFFAOYSA-N 485.931 4.846 0 1 JJAF COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@H]2c1ccc(Cl)cc1 220281466 IVJMCRKXIOARPS-QFIPXVFZSA-N 499.962 4.647 0 1 JJAF COc1cc(-c2cncc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225111707 JUJIPVDFYRSSGU-UHFFFAOYSA-N 487.516 4.702 0 1 JJAF CCN(CC)CCNc1nc2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl 299820642 ICFIMPQRBNDWJK-QGZVFWFLSA-N 451.398 4.537 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12 586921889 OQFMZEWDHGFSLR-UHFFFAOYSA-N 471.332 4.665 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4ncc(Br)c(C)c4[nH]3)cc2cc1Br 586998578 LHOYWGXEQJDQSY-UHFFFAOYSA-N 479.128 4.963 0 1 JJAF Clc1nccnc1N1CCC(c2nc3cc(Br)c(Br)cc3[nH]2)CC1 587085198 PEZBQXSDBVWWDP-UHFFFAOYSA-N 471.584 4.915 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C)c(C)c4[nH]2)cn3C2CC2)CC1 587172285 FGDHCDACETWOBS-UHFFFAOYSA-N 459.569 4.778 0 1 JJAF CCCCOc1cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587201849 CIXYTYUOHFBQAM-GOSISDBHSA-N 490.354 4.947 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347810 QDIPIKHDBWXULC-LSYYVWMOSA-N 487.483 4.789 0 1 JJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(CO)ccc21 587357090 RWODSPUETSYHJB-LITSAYRRSA-N 466.464 4.871 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2c(C)coc2-c2ccc3c(c21)CCC[C@]3(C)CO 587407964 GBLRGXDAFOJQQI-IZLXSDGUSA-N 457.526 4.789 0 1 JJAF COC(=O)[C@H](C[C@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)c1ccc(OC)cc1 587444242 STCOFNJFQIBWSI-NDDXJGTKSA-N 488.536 4.702 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cc(C(=O)OC)cc(C(=O)OC)c3)o1)CC2=O 587482946 PGRHELMFZCBBEY-HSZRJFAPSA-N 464.470 4.884 0 1 JJAF O=C(O)CC[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540122 KRUPLJDVWFXEOK-OFNKIYASSA-N 469.287 4.877 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587711485 HCQLRYSKTWARHH-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2cc(Cl)cn2)cc1 587868524 NYLDXAARXCAEME-UHFFFAOYSA-N 461.831 4.559 0 1 JJAF CCOC(=O)c1ccc(N[C@@H]2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653818644 NOCKVDASHXHPMZ-JOCHJYFZSA-N 467.573 4.873 0 1 JJAF Cc1cc(C)cc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962962940 HXUWKVDSIQUQJC-HCQINIGASA-N 463.908 4.578 0 1 JJAF CCOc1ccccc1[C@]1(CCCC(=O)O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179082 PFRYBBYIVOXJPI-ZHRRBRCNSA-N 485.886 4.855 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccccn1)c1ccccc1I 963613277 UWCXPTKAHRCCLU-IQMFZBJNSA-N 486.353 4.530 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c12)COC3 1857538856 PULMVLAIWCQJMR-UHFFFAOYSA-N 487.869 4.717 0 1 JJAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(Cl)c(F)c1 1857607805 YETRTVIDJKZDBJ-UHFFFAOYSA-N 452.917 4.683 0 1 JJAF CC(C)CCc1c(CO)oc2cc3c(c(OC4CCCC4)c2c1=O)[C@@H]1CCC[C@@](C)(O)[C@@H]1O3 2356441630 ZBHWQPDMPQMBHG-IYYJOCMQSA-N 456.579 4.975 0 1 JJAF CC1(C)C[C@H](O)[C@@]23CO[C@@]4(CC[C@@H]5[C@]6(C)CCC(=O)[C@](C)(CO)[C@@H]6CC[C@]5(C)[C@@]4(C)CC2=O)[C@@H]3C1 2356460511 YETGYQIKUDKAEF-FNUJPYBYSA-N 486.693 4.712 0 1 JJAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)CCC[C@]3(C(=O)O)CC[C@]21C 2356518644 WTVAPMRYHVJLGC-VECZFBIASA-N 460.655 4.539 0 1 JJAF CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=Cc1ccc(O)cc1 2356691452 JZZJEBOMWXWTEY-SXOMAYOGSA-N 490.508 4.845 0 1 JJAF COc1cc(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccc(OC)c(OC)c2OC)cc(OC)c1 2483585 BKQPALBITMUHDV-UHFFFAOYSA-N 498.576 4.655 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCOc2ccccc2)cc1 4045424 GSXOSNOUSYKSKB-ZCYQVOJMSA-N 481.955 4.832 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)C1 4077219 HYOZWQGZKFNMFM-BJLQDIEVSA-N 475.998 4.619 0 1 JJAF CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 11215131 JPQPONNCYRZTAV-RUZDIDTESA-N 465.582 4.971 0 1 JJAF CC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802606 MKWFGBIRLNBEPK-NRFANRHFSA-N 499.663 4.702 0 1 JJAF Oc1ccc(CCc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2O)[C@H]3c2cc(O)cc(O)c2)cc1 15262237 ILEDQUFAIVUAIX-XCZPVHLTSA-N 472.493 4.971 0 1 JJAF biogenic Clc1nc(Cl)c2ncn(Cc3ccccc3Cn3cnc4c(Cl)nc(Cl)nc43)c2n1 28708025 NBXZVKDUQLHBDJ-UHFFFAOYSA-N 480.146 4.676 0 1 JJAF CC(C)N1CCN(C(=O)c2ccc([C@H](CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1 28892827 IVJLIFNDWFYVMA-DEOSSOPVSA-N 477.571 4.943 0 1 JJAF CCc1c(Cc2cccc(Br)c2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O 29058262 WOEOEEQHUOVNNI-UHFFFAOYSA-N 473.392 4.669 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3cccc(F)c31)CC1CC1)CO2 40937029 CDFCDFGLNNVGET-LJQANCHMSA-N 453.533 4.514 0 1 JJAF in-vitro O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1ccc(-n2ccccc2=O)cc1F 43076938 XDWOSSGQLPEBJH-UHFFFAOYSA-N 482.924 4.520 0 1 JJAF CSc1ccccc1Nc1nc(N2CCC3(CCNCC3)CC2)nc2c(NCC3CC3)ncnc12 84669235 ZOYULEQCQQABTO-UHFFFAOYSA-N 490.681 4.677 0 1 JJAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)ccc1OC 95583429 IPJRQAZTQSVCEJ-FTJBHMTQSA-N 488.628 4.836 0 1 JJAF CN(Cc1nnn(C)n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 96248109 DYCYWYIKRZKFIW-GOSISDBHSA-N 473.421 4.638 0 1 JJAF CC(C)c1noc(N2CCC(CO[C@H]3CC[C@H](c4ccc(S(C)(=O)=O)cc4F)CC3)CC2)n1 101659444 KUXQCQCWZBDCMF-KDURUIRLSA-N 479.618 4.695 0 1 JJAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)CC2)c1 103271356 QXGXJBRTRMTKOC-UHFFFAOYSA-N 481.531 4.566 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)nc31)[C@H]1CC[C@H](C2)N1 113220506 XIQLUZUSNRGLCE-OXQOHEQNSA-N 481.383 4.959 0 1 JJAF CC(C)C[S@](=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118749701 JUQVTUZXXCGCPA-MGBGTMOVSA-N 458.587 4.719 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cccc(OC(F)(F)F)c3)cc1[C@@]21N=C(N)N(C)O1 140494155 YUXAILNGSXIUQD-CKRJSAQMSA-N 461.484 4.728 0 1 JJAF O=C(/C=C/c1[nH]cc(Br)c1Br)N/C=C/c1ccc(O)c(Br)c1 141068332 OVZGPKIJVAPODE-WCOVXTEMSA-N 490.977 4.808 0 1 JJAF COc1ccc(COC(=O)[C@@H]2C(C)=NC(=O)N[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 169729926 LSXWTUAOGLJACN-CLJLJLNGSA-N 488.540 4.868 0 1 JJAF Cc1nc2c(c(-c3c(C)noc3C)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 214010558 ZFPNOZYTHVWXPW-UHFFFAOYSA-N 450.848 4.928 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc12 225082008 CXLGBMAPBGELOK-UHFFFAOYSA-N 484.456 4.721 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1CC(C)=CCC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@@H](C)OC(C)=O)[C@H]1C(C)C 253806599 NAAYGGKVCGAQLJ-BLISOPBWSA-N 478.626 4.924 0 1 JJAF C[C@@H]1C2=CN3CCc4c([nH]c5ccc(O)cc45)[C@@H]3C[C@@H]2C[C@@H]2NCC[C@@H]3c4ccccc4N1[C@@H]23 299807828 VNSRPOPXZODCJM-IHMOFDASSA-N 452.602 4.803 0 1 JJAF CCCc1cc([C@H]2CC[C@H](O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1 299813816 OPQJUFLWHVVYLE-PZGSVQSZSA-N 467.562 4.813 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299879641 KZVFTJCXUVENTG-YZXAJQSBSA-N 496.966 4.689 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C1CC1 473120419 CXDDCGQBCOYFSQ-ONEGZZNKSA-N 455.921 4.763 0 1 JJAF O=C(O)c1cc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2cc1F 587086570 AGLOVVUKBOQPDM-ZFFPJAENSA-N 491.350 4.802 0 1 JJAF COc1cc(C2=C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc3O2)cc(OC)c1OC 587410568 YHSUCJZKYUAMAL-MHZLTWQESA-N 459.498 4.897 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(c4ccsc4)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587411430 ZUCKLLWLMSYKJB-RUZDIDTESA-N 478.595 4.895 0 1 JJAF CCOC(=O)C[C@@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513277 JBQCXSWXOVBAIZ-XHCCPWGMSA-N 471.594 4.870 0 1 JJAF CCOC(=O)[C@]1(c2c(C)nn(-c3ccccc3)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579274 CZUNQKKKWNBNQW-RBJSKKJNSA-N 484.508 4.615 0 1 JJAF CCC[C@@H]1C(=O)N2CCCc3cccc(c32)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587587517 GUDUWSALQZVSEY-FPUALCIBSA-N 455.510 4.958 0 1 JJAF COc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(O)cc(O)cc1O2 587610649 QCAKCKHJGNASIK-RPLLCQBOSA-N 470.433 4.823 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587688917 ZGIGFCDFYIYLOZ-WVDJIFEKSA-N 496.174 4.783 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1nc(Cl)c(F)cc12 587730229 XBQDWLDBTMHSLJ-AOUSDQRYSA-N 496.739 4.504 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(I)c1O 587738061 JSRZABDJGROHHY-ZKANADHPSA-N 492.126 4.531 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](OCc2ccccc2)[C@@H]2COC(C)(C)O2)N1 587835356 VZHPXDVDLZVUPB-OVKIEXBXSA-N 464.375 4.900 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653724757 NGWKUKZBXGIRIM-NFBKMPQASA-N 451.862 4.727 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccnc3cn[nH]c13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671255 CYNGNXVAKXKOHA-JOCHJYFZSA-N 482.462 4.782 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCc1ccccc1)C(F)(F)F 963141903 LDPVSXCPIYMYHS-MGPUTAFESA-N 456.486 4.780 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CC(F)(F)F)c1ccc(F)cc1F 963150803 SIZRLYFFFFUFNF-AUUYWEPGSA-N 478.439 4.864 0 1 JJAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772582180 SVPPSJNIPGZMHE-WOJBJXKFSA-N 454.439 4.637 0 1 JJAF CC(=O)Nc1ccc(CCN(C)C[C@@H]2Cc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c32)cc1 1772624383 FVSOIPSTCDDDHQ-QHCPKHFHSA-N 487.625 4.651 0 1 JJAF C[C@@H](CC[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356354495 KNFSIJCTWSWAOV-UCODMJBKSA-N 464.687 4.721 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@H](C)C=C[C@H](C)C(C)C 2356868928 XGCBEJNSJGKYKN-GPSJPXFLSA-N 490.725 4.974 0 1 JJAF CC(C)C[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O 13659538 IGSOZHYFSGNPDF-ZEQRLZLVSA-N 454.575 4.835 0 3 JJAF CC(C)C[C@H](NC1(C(=O)NC2CCCCC2)CCCCC1)C(=O)NCCc1c[nH]c2ccccc12 205715096 JTOGKVJZRBMFGG-SANMLTNESA-N 480.697 4.983 0 3 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2OC)cc1OC 772792 HRGJQAGMWLSJKK-AZGAKELHSA-N 494.975 4.817 0 1 JJAF O=C(Nc1ccc(F)c(F)c1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 2498855 ZBSWQCNGNVKZRT-UHFFFAOYSA-N 493.395 4.512 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4052282 BGYAJOOZUPXTNC-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF CCc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1 4793605 DZHVYAXWRNYEFZ-KAYWLYCHSA-N 451.570 4.968 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c3nnnn3c3ccccc23)cc1 13560858 HCPXGEGUGVVACK-UHFFFAOYSA-N 477.528 4.615 0 1 JJAF Oc1ccc2c(c1)OC=C(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2 22925125 UBYWOSDNLOVZHH-UHFFFAOYSA-N 450.485 4.690 0 1 JJAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Nc2ccc(Cl)cc2)c1=O 25208550 STGMWRKUTMSITC-CVEARBPZSA-N 456.974 4.528 0 1 JJAF biogenic O=S(=O)(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc(Cl)cc1 26025619 DDHIIYXHBHPART-UHFFFAOYSA-N 461.934 4.913 0 1 JJAF CC(=O)c1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1 26749649 ZUSDJVFUDPGGGG-DQEYMECFSA-N 495.620 4.700 0 1 JJAF COC(=O)[C@@H]1C[C@H](OCc2ccccc2)C(=O)[C@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@@]12C 28524882 QQZAONXNRRTLKS-BTPBLZPMSA-N 480.557 4.654 0 1 JJAF CC1(CCn2c(Cn3c(=O)n(Cc4ccc(O)cc4)c4ccccc43)nc3ccccc32)N=N1 38142818 RZSJWHPMSSHBNJ-UHFFFAOYSA-N 452.518 4.527 0 1 JJAF C[C@@H](NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCN)CC[C@]4(C)[C@H]3CC[C@@]21C 72127604 XMYRRSMFQDXAEH-AXYOXNHISA-N 458.779 4.980 0 1 JJAF COc1cc(Nc2nccc3c2cc(-c2ccc(C(=O)N(C)C)cc2)n3C)cc(OC)c1OC 82078344 VWDKHFUDSLFZRP-UHFFFAOYSA-N 460.534 4.712 0 1 JJAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82127023 CHNKJPQUSZNVGI-FQEVSTJZSA-N 484.604 4.584 0 1 JJAF CCCCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82143166 TVXPFMHXXSTLJV-UHFFFAOYSA-N 484.984 4.965 0 1 JJAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Br)c1 84714518 CMVSANPCYWKXDN-CQSZACIVSA-N 467.429 4.538 0 1 JJAF CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O 88346174 QQLVFUIRJHKHMY-UHFFFAOYSA-N 478.915 4.518 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)CC1CC1 95664189 LKZZFECXVBIFRU-FYQCMVGJSA-N 489.660 4.545 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680861 YFESNMGUDKVYTK-UNVFRBQDSA-N 499.627 4.571 0 1 JJAF OCCc1ccc(C2(c3ccc(CCO)s3)C[C@H]3c4ccccc4[C@H]2c2cccc[n+]23)s1 100819799 BDQGAGHHKAEYFH-OZXSUGGESA-N 460.644 4.591 0 1 JJAF CCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1cc(Br)ccc1OC(F)F 104116081 DGOUVKREAUFPTR-IDTYTIONSA-N 472.290 4.709 0 1 JJAF CC(C)(C)OC(=O)N1N=N[C@H]2[C@@H]1[C@@H]1CC(OCc3ccccc3)(OCc3ccccc3)[C@@H]2O1 105494463 YORGOOPBWMDNPQ-MYGLTJDJSA-N 451.523 4.643 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)Cc1cccnc1)c1ccc(OCF)cc1 139054032 TXAXSNHKHRFQJP-JOCHJYFZSA-N 455.555 4.681 0 1 JJAF COc1cc(-c2ccc3nccc(Nc4cc(NS(C)(=O)=O)ccc4F)c3c2)ccc1O 143125677 XVGDFOIUIGQAPW-UHFFFAOYSA-N 453.495 4.870 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2cccc(Cl)c2Cl)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720845 QRLRMKZSZQUVPI-GGAORHGYSA-N 486.378 4.989 0 1 JJAF CN(C(=O)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1)c1ccccc1-c1ccccc1 169724950 DESMKSWUBRMGBU-NOZRDPDXSA-N 480.568 4.823 0 1 JJAF CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1 205741433 HQFHTXSVKRXPKT-FQEVSTJZSA-N 464.497 4.529 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 299882057 PCPFQFIYJYFODA-IDWNBMJJSA-N 483.561 4.643 0 1 JJAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccccc2C)S3)cc(OC)c1OC 473167417 IJRXEZVXOLNFQV-NFBKMPQASA-N 492.557 4.514 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(Br)cnc3[nH]1)C(=O)OC2 586915995 TZEWYPKFHHCTRW-WCIBSUBMSA-N 472.339 4.535 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(F)c(F)cc5[nH]4)[nH]c23)cc1 586952532 FLWQREFTHCKUIV-UHFFFAOYSA-N 454.458 4.799 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cnc4ccccc4c3[nH]2)C[C@@H](C)O1 586967498 ABJLKMOLCXRFKO-HZPDHXFCSA-N 456.575 4.960 0 1 JJAF O=C(O)[C@@H]1[C@H](c2nc3c(Cl)ncnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011556 SKXJEZCKSACVPM-ZLDXEKMBSA-N 497.380 4.636 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(C)c(Br)cnc3[nH]2)c1 587048230 HFLJRUZODAUQNE-UHFFFAOYSA-N 478.778 4.992 0 1 JJAF CC1=C(c2ccc3nc(-c4ccc(-c5ccc(C(=O)O)cc5C)cc4F)[nH]c3c2)NNC(=O)C1 587144618 MCXJTIUNVLURHP-UHFFFAOYSA-N 456.477 4.798 0 1 JJAF CC[C@H](c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)n1cc(I)c(C)n1 587184233 GDBVBSDJNAPKIT-LJQANCHMSA-N 472.334 4.503 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4CCC[C@H]4NC(=O)OC(C)(C)C)[nH]c3c2)cc1 587234042 VNRZMJRSVYEOGP-RBUKOAKNSA-N 486.594 4.533 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(I)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239829 ORJZIKHFKBEKHH-FQWGINHLSA-N 497.377 4.723 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333431 GHQIHIPMPZKACG-RTWSZVFMSA-N 471.525 4.579 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336006 MZSWVQKKVWYPKD-WLKPKMKPSA-N 485.552 4.969 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)ccc1I)O2 587387528 UBYOTJUVOSPTHZ-OAHLLOKOSA-N 458.093 4.651 0 1 JJAF CCOc1ccc([C@@]2(c3ccccc3C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587401794 YMVKUTUSONUFDM-HHHXNRCGSA-N 461.514 4.982 0 1 JJAF C[C@]1(c2ccc(N3CCOCC3)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541622 GEBTVFRAYRLPGF-WIOPSUGQSA-N 451.906 4.759 0 1 JJAF C[C@@]1(c2cn(Cc3cccc(C(F)(F)F)c3)nn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542643 ANPCUUYAJKVOPG-URXFXBBRSA-N 481.430 4.928 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Br)cc(Cl)cc12 587550056 ZLEDCTHIICGXIW-HRAATJIYSA-N 472.678 4.617 0 1 JJAF CN(C)/C=C1\C[C@H](NC(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580606 SQIFWDVEMCTUMZ-VMMUVGEKSA-N 480.561 4.615 0 1 JJAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601071 QJVIHDIMUMJOAY-IRPSRAIASA-N 496.471 4.570 0 1 JJAF O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2)n1ncc2ccc(Cl)cc2c1=O 587651184 FGDZSCLTHZNBLO-SJLPKXTDSA-N 491.832 4.734 0 1 JJAF Cc1cc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Cl)cc1S(C)(=O)=O 587658215 LQOYHMQRAWBGEC-UHFFFAOYSA-N 460.889 4.696 0 1 JJAF COc1nccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1NC(=O)C(C)(C)C 587742765 MMVBMPZDEICTSJ-APPDUMDISA-N 450.352 4.600 0 1 JJAF CCOC(=O)[C@@]1(c2c(C)nn(-c3ccccc3)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587760341 XUBLNEODZGXEEZ-LFPIHBKWSA-N 486.385 4.732 0 1 JJAF COc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806217 IYLFCKQUJCFBFV-XGGYBDDLSA-N 462.359 4.876 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2ccc(Cl)cc2C)n1 587870926 LJLITQYOKKBBTG-UHFFFAOYSA-N 454.889 4.971 0 1 JJAF CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc2ccccc2nc1N1CCOCC1 653721725 DSDONZONOKKAKB-HSZRJFAPSA-N 479.378 4.532 0 1 JJAF Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nc(C)cs2)c2cccc(C(F)(F)F)c2)cc1 653851916 CPRYUAAGUZKOHG-UHFFFAOYSA-N 469.510 4.613 0 1 JJAF CCOC(=O)c1ccccc1[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962923386 QQIUANGDJYSHNE-WIOPSUGQSA-N 498.348 4.656 0 1 JJAF COc1ccc2c(c1)OCC([C@H]1c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N1C(=O)c1ccccc1)=C2 963417297 QQKIWDGSSWGSHT-IGKIAQTJSA-N 480.520 4.845 0 1 JJAF Cc1c(O)ccc2c1[C@](c1cccc(CN3CCCCC3)c1)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 963550305 KWDMXAUWXOJEKH-SVEHJYQDSA-N 492.566 4.856 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1C 963614599 XLXQZIZLLAUDGJ-RXBISOJRSA-N 482.964 4.669 0 1 JJAF CC(C)C[C@@H]1C[C@H](C)[C@@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1 1772604061 CFOBSDBTRZXUQZ-CLQOQPCJSA-N 460.553 4.815 0 1 JJAF O=C(Oc1ccccc1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772626533 HZJINPRTUNCNCB-HNDPIGDRSA-N 470.613 4.970 0 1 JJAF O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 1857570689 XYELHMUZUMBCJJ-NRFANRHFSA-N 476.527 4.650 0 1 JJAF Cc1ccccc1-n1c(Cn2cc(-c3ccc(Br)cc3)nn2)nc2ccccc2c1=O 1857643500 SCMXZFBORYASFV-UHFFFAOYSA-N 472.346 4.763 0 1 JJAF CCOC(=O)C1=C(C)N=C(SCc2nnc(-c3ccc(C)cc3)o2)N[C@H]1c1ccc(F)cc1 1857761289 NXAQHFGGKBSCSM-NRFANRHFSA-N 466.538 4.955 0 1 JJAF CCOC(=O)C1=C(OCC)C(=O)O[C@H]1c1c(Cl)c2cc(-c3ccccc3)ccc2oc1=O 1911573211 HRGNPOXWUIWEST-FQEVSTJZSA-N 454.862 4.565 0 1 JJAF C[C@H](CCCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356344640 CQSBSCBIGYDANS-YNIAPMFVSA-N 487.593 4.966 0 1 JJAF Oc1ccc([C@H]2c3ccc(O)cc3[C@H]3c4c(cc(O)cc4[C@@H]2O)O[C@H]3c2ccc(O)cc2)cc1 2356666783 PFSYEVXKEQDDME-VNNZRSTGSA-N 454.478 4.954 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cc(OC)cc(OC)c2)c1 767523 BBWWBUIINKDTMK-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4310292 JSNOHPXTYDLZRN-IGGJEDBVSA-N 451.325 4.644 0 1 JJAF N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 6718486 DQMKXCKXZQEVJU-VHLXNKDGSA-N 475.552 5.000 0 1 JJAF in-vitro CCc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1 8610741 XCYLZGZYSWJYJZ-JOCHJYFZSA-N 467.573 4.716 0 1 JJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(c3cccnc3)CC[C@@H](C)C2)C(=O)O)cc1 13445344 MNCLGSOOWQVRMZ-DHIYETBGSA-N 458.558 4.627 0 1 JJAF O=C(O)C[C@H](NC(=O)CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1 13817641 UBCYLCJDLQOXGZ-DEOSSOPVSA-N 460.578 4.813 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1CCc1cccc(F)c1 15954926 SMHJYOSSYRJULN-SQHAQQRYSA-N 487.962 4.888 0 1 JJAF biogenic O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2ccc(-c3ccccn3)cc2)c1=O 25416013 MHOOFTLVGMEYAP-QPPBQGQZSA-N 494.570 4.921 0 1 JJAF biogenic O=C1NC(=O)/C(=C/c2ccc(OC[C@H](O)COc3ccc(Cl)c(Cl)c3Cl)cc2)S1 27207773 SOXUWSIXELVMFI-URXIRXLPSA-N 474.749 4.789 0 1 JJAF CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2ccccc2Cl)CC1 29125416 WRSQDCNPGOEXAQ-UHFFFAOYSA-N 483.461 4.520 0 1 JJAF CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@@H]2CCOC[C@H]2C)C1 38270129 NMYCPGLFRHGTSV-YTAKYCMFSA-N 481.603 4.564 0 1 JJAF Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1 40916215 WWYOUXCBBIIJAP-AQTBWJFISA-N 457.864 4.988 0 1 JJAF O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)[C@H]1Cc2ccccc2CN1 45324855 KXHKMEGEQMJUFR-CXBZOWBPSA-N 470.661 4.737 0 1 JJAF CC(C)Oc1ccc2c(c1)c([C@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br 72177399 LZMHJJJOUOABIX-INIZCTEOSA-N 477.424 4.847 0 1 JJAF CN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(Br)cc2)c1)c1ccc(F)cc1 84633599 JKZNIBBYHGQIFN-UHFFFAOYSA-N 477.355 4.690 0 1 JJAF O=C1N[C@@H]2CS[C@@H](CCCCCc3cn(CCCCOc4cccc5ccccc45)nn3)[C@H]2N1 87613106 VOARGEKOEJKJMZ-VJTSUQJLSA-N 479.650 4.559 0 1 JJAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCN(c2ccccc2)CC1 96170271 CELJZIOWWKEEII-UHFFFAOYSA-N 472.976 4.676 0 1 JJAF Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccc(CC(=O)O)cc3)cc1)C2=O 96286155 CLRIWODPUANIKM-UHFFFAOYSA-N 469.585 4.703 0 1 JJAF O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)Oc1ccc(Cl)cc1 96907546 IZWLNPRAWOFMLQ-UHFFFAOYSA-N 450.947 4.990 0 1 JJAF CC(C)[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O 101010412 ABFJCQMGZVMGNS-UKILVPOCSA-N 476.617 4.724 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(Cl)c(Cl)c3)C2)n1C 101636176 OTIQETSFLFLTJQ-QVKFZJNVSA-N 464.422 4.841 0 1 JJAF COc1cc(/C=C2\OC(=O)C(Br)=C2Br)ccc1OCCc1ccccn1 103231873 KAFDGUUQEAQRRD-WJDWOHSUSA-N 481.140 4.611 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3F)C2)n1C 138496707 IHDSWPOLCNCESB-SPLOXXLWSA-N 481.519 4.692 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)cc2Cl)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720848 AJOJCKMEUYOPBY-DHIUTWEWSA-N 486.378 4.989 0 1 JJAF COc1cc(OC)cc(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204147903 PHOLJWMEQMFEMO-UHFFFAOYSA-N 460.582 4.574 0 1 JJAF Cc1ccc(S(=O)(=O)c2ncnc3c2N=C(c2ccccc2)c2cc(C)ccc2[S@]3=O)cc1 205336383 HSTKWGNAAXMVRI-JGCGQSQUSA-N 473.579 4.575 0 1 JJAF Cc1cc(OCC2(C(=O)O)CC2)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)c(Cl)c1 218561183 YXQNIPPECMEQIZ-UHFFFAOYSA-N 452.820 4.758 0 1 JJAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3cccc4ccccc34)ccc1-2 220229125 WXROLKDHFMMGHS-HSZRJFAPSA-N 454.526 4.756 0 1 JJAF CC(C)(NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1)C(F)(F)F 224758970 XADNARUWKHMOPH-UHFFFAOYSA-N 453.461 4.756 0 1 JJAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2Nc2ccc(Cl)cc2)CC1 299858472 SEBDZRXSQKEOTG-UHFFFAOYSA-N 462.981 4.690 0 1 JJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc(OC)c(OC)cc2OC)C[C@H]1C 299875941 DURUDQQXFQXIRH-VJHPCUNCSA-N 452.507 4.593 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1 299883847 SBQAZDZXHAEKCD-GYKCLYDNSA-N 453.535 4.634 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(Br)nc3[nH]1)C(=O)OC2 586914996 DXQULZLLAQMQRS-WCIBSUBMSA-N 472.339 4.535 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587106985 FMQNNPLAYFKGFO-LLVKDONJSA-N 465.284 4.809 0 1 JJAF C[C@@]1(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173555 DTPLLHWDWREYHB-KRWDZBQOSA-N 459.193 4.991 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331379 PKPGNOCNYOFWJB-RDGATRHJSA-N 468.864 4.571 0 1 JJAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369647 MSXBRXPASGMIKK-VWNXMTODSA-N 489.952 4.757 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OCc4ccccc4)[C@H](C(F)(F)F)C1)[C@@H](C2)C3=O 587422528 NZLPFGLHMFIMMV-LTMIRXACSA-N 461.436 4.545 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3c(F)cccc3F)c(=O)c3ccccc23)cc1OCC 587672566 XPRJFRAKMCCICS-UHFFFAOYSA-N 450.441 4.828 0 1 JJAF CCc1cccc2c([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cn(CC(=O)O)c12 587753792 BYAGLUOVBABTTE-NPMABZOXSA-N 459.359 4.988 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1ccccc12 587833788 OWROPJFHDMJTJE-IKGTYDGASA-N 468.322 4.774 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnc(N)s2)(c2ccccc2Cl)N1 587854897 SEZRLBQZOAWGCK-OVWNDWIMSA-N 452.780 5.106 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 587860682 CSMLNYLEMSNLME-UHFFFAOYSA-N 473.329 4.755 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cnn(-c2ccc(F)cc2)c1N 587863901 DKUISHDEAXGECW-UHFFFAOYSA-N 459.403 4.563 0 1 JJAF O=C(N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C1)c1cc(-c2ccco2)on1 621477901 YBKDTGCKHZVVRI-CQSZACIVSA-N 473.373 4.977 0 1 JJAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c3cc(C)c(C)cc32)cc1 653785908 LKVRASPPBZSHQT-FIRIVFDPSA-N 479.648 4.868 0 1 JJAF CCc1ccc([C@]2(c3cccc(S(C)(=O)=O)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962776024 ZUQWHEITKJQRBC-UKILVPOCSA-N 487.543 4.590 0 1 JJAF N[C@@H]1C[C@H](C2CCCCC2)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962928059 QRUNGHQFIHSVNT-BHRWKCFISA-N 450.579 4.686 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccnc(-c4ccc(OC(=O)c5ccccc5)cc4)n3)c3cccc1c32 963026015 NCMSXFBIPPXXCG-NFQMXDRXSA-N 476.536 4.506 0 1 JJAF CN1CCc2c(Br)cccc2[C@]12C(=O)c1cc(O)ccc1O[C@@H]2c1cccc(O)c1 963280820 PQAXKEJNJKOIKK-DNQXCXABSA-N 466.331 4.560 0 1 JJAF COc1ccccc1[C@@]1(CCc2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963507001 GZGLNEJVCPAWRD-HFZDXXHNSA-N 451.950 4.838 0 1 JJAF Cc1cc2c(cc1O)[C@@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963510410 QJUWPARFNANLNV-VLARDLDMSA-N 491.506 4.843 0 1 JJAF COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 1772584030 DBCJINZLODJEDV-UHFFFAOYSA-N 491.569 4.944 0 1 JJAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@@H]4C)CC3)s2)nc1 1857638500 BHJOPDWUQSDHDN-UGKGYDQZSA-N 493.681 4.556 0 1 JJAF C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c1 1857643047 VOQOQHOMLQSEND-UHFFFAOYSA-N 471.565 4.798 0 1 JJAF Fc1cccc(-n2cnc3c(NCc4nc(-c5ccccc5)cs4)nc(N4CCOCC4)nc32)c1 1857647199 NGENZFMHWPMDAY-UHFFFAOYSA-N 487.564 4.527 0 1 JJAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(NC(=O)c2ccc(C)cc2)cc1 1857759846 PTIZZSUBFQUCEG-XMMPIXPASA-N 455.514 4.576 0 1 JJAF FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CC(c4ccccc4)C3)[nH]2)C1 1857772333 FNNAHAWBMDYWEW-CGZBRXJRSA-N 490.480 4.754 0 1 JJAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@H](O)CC1 2356400349 XHVQNPUWDKXKRO-ZVYBYCNWSA-N 458.683 4.613 0 1 JJAF CCC=CCCCCCCCCC[C@H](O)C[C@@H]1C[C@H](O)C[C@]2(C[C@H]3OC(=O)C=C[C@@H]3O2)O1 2356430623 XHLDHGUHQGFPRV-VIBBARIASA-N 450.616 4.721 0 1 JJAF COc1cccc(NC(=O)N(CCCN2CCOCC2)[C@H](C)c2cc3cccc(OC)c3o2)c1 20730231 SZCXPQJXNMCARW-LJQANCHMSA-N 467.566 4.767 0 3 JJAF CN1[C@H](C(=O)NCc2cccc(Br)c2)C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 36378252 IHBDJYMHOLWISV-OFAXGOBFSA-N 475.390 4.643 0 3 JJAF CCCCNC(=O)[C@H](NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccccc1 95599710 RAVSDIBJZYTOJN-LJQANCHMSA-N 488.428 4.551 0 3 JJAF Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)cc1 763166 FZWBVCCDSCLHBC-UPVQGACJSA-N 462.590 4.942 0 1 JJAF Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCN(C(=N)N)CC3)o1)C(C)(C)CCC2(C)C 13860622 LSBNEHCBBLNSAV-UHFFFAOYSA-N 464.654 4.863 0 1 JJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)c(OC)cc2C1 28766619 XZEJLMPKKLKAGH-JOCHJYFZSA-N 471.594 4.537 0 1 JJAF CCN(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1ccnc2cc(Cl)ccc12 40864815 NETRLLSVGQMPMO-UHFFFAOYSA-N 486.872 4.748 0 1 JJAF CC(=O)Nc1ccc(CN2CCC(N(C)c3cc(NC(=O)c4ccc(F)cc4)ccn3)CC2)cc1 45324325 JYEFDCOBBWVSDB-UHFFFAOYSA-N 475.568 4.532 0 1 JJAF CC1=C(C(=O)N2CCC[C@H]2c2nc(C)no2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45367853 MIKVCFHYARWRHD-LPHOPBHVSA-N 459.337 4.534 0 1 JJAF O=C(Nc1cccc(Oc2cc[nH]c3nc(=O)cnc2-3)c1)Nc1cc(C(F)(F)F)ccc1F 58575169 KZGFFASOKAYDRI-UHFFFAOYSA-N 459.359 4.864 0 1 JJAF O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cncc(Cl)c1)[C@H]2c1ccccn1 62213077 SIXBKAIRWHVOMO-NRFANRHFSA-N 483.906 4.810 0 1 JJAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144597 HXRYTYGBERXVQF-UHFFFAOYSA-N 484.556 4.712 0 1 JJAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCCCOc3ccccc3)C2)C1=O 82155347 OIDMPIGNWLCSPG-DHIUTWEWSA-N 492.616 4.704 0 1 JJAF COc1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CCCN2CCCC2=O)cc1 82187779 QXJONDZHBGKSIL-FQEVSTJZSA-N 484.604 4.730 0 1 JJAF COc1ccc(SC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 84690813 NETUYDODGXRVTL-ZBLYBZFDSA-N 465.615 4.813 0 1 JJAF O=C(NC1CC1)c1cc(Cl)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 96271586 GHZVSVORWOLULA-UHFFFAOYSA-N 478.357 4.874 0 1 JJAF O=C(O)c1cc(C(=O)NCCN2CCCCC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1 114592528 JTMRKSVGUNHSFS-UHFFFAOYSA-N 463.509 4.594 0 1 JJAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OC/C=C/c5ccccc5)ccc34)cc2)CC1 144450850 QACWGMJPPZJZTM-VMPITWQZSA-N 467.573 4.659 0 1 JJAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1 167966452 FDFPXMUSBROKPG-UHFFFAOYSA-N 476.580 4.919 0 1 JJAF C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1 224781101 BVCDWVAWOBPVLK-XRHLQHRESA-N 491.588 4.880 0 1 JJAF CCn1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)c1=O 225953840 QGKARSABKQRTLJ-UHFFFAOYSA-N 485.506 4.951 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(Cc4ccc(Cl)cc4)c1SCC(=O)O)[C@@H](C2)C3=O 587454191 WXIMKSIMDZDVSS-SBUREZEXSA-N 484.961 4.567 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(C=C(COC(=O)Nc3ccccc3)OC=C1OC)CC2=O 587467739 CASZBPMZURLNEA-VWLOTQADSA-N 451.475 4.699 0 1 JJAF CCOC(=O)[C@]1(c2c(F)cccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553422 AVUSIQFVNJSRLS-AUSIDOKSSA-N 487.277 4.714 0 1 JJAF O=C(C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)Nc1cccnc1 587580234 RZFIPCRZDXCPCR-SHQCIBLASA-N 452.466 4.673 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 587614065 QPYQLDUHIGAHMS-BVAGGSTKSA-N 499.500 4.623 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1ccccc1O[C@H]2c1ccc(O)cc1 587615776 HIGHQVMZCXNVNN-RNCAPKPVSA-N 466.445 4.815 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(Br)o3)c(=O)c3ccccc23)cc1OCC 587668188 DJNVGKIEBIINKY-UHFFFAOYSA-N 483.318 4.905 0 1 JJAF COc1cccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587705425 MNLPRWMZPXUTHL-NSPYISDASA-N 460.265 4.896 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(I)c2)N1 587738672 PZCNZSMYBQOCOB-DYZYQPBXSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](CNC(=O)OC(C)(C)C)C[C@@H]2CCOC2)N1 587752226 DGBUWJNCRMYTMF-URYASSDKSA-N 471.411 4.731 0 1 JJAF COC(=O)CCCCCCC1=C[C@@H](O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587823982 YABUKBQWGJWOHB-SRVWHDFXSA-N 454.380 4.522 0 1 JJAF COc1cccc(OC)c1-c1cc(C(=O)Nc2ccccc2C(=O)O)nn1-c1ccc(F)cc1 653899200 DHVPLTSFRMEZAS-UHFFFAOYSA-N 461.449 4.646 0 1 JJAF CCOC(=O)CCCCC[C@@]1(c2cccc(CN3CCOCC3)c2)NCCc2ccc(F)c(C)c21 962296316 FZCATXKXNDSMCI-LJAQVGFWSA-N 482.640 4.869 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@](c2ccc(CN3CCC3)cc2)(c2ccccc2F)N1)C(F)(F)F 962769627 SRTWWDBHLYEFAO-AZGAKELHSA-N 468.494 4.969 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccn(CC3CC3)n2)N1C(=O)c1ccc(Cl)cc1 963029271 UJRQBJSLLYLVGJ-VWNXMTODSA-N 474.948 4.669 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCC=C2I)N1 963182813 NTNCFOPBFNBLFK-BMIGLBTASA-N 471.644 4.656 0 1 JJAF O=C1[C@@H](Cc2ccccc2)[C@]2(C=CN1CCc1c[nH]c3ccccc13)NCCc1ccc(O)cc12 963329391 NPHSSEUWXXOJMU-POURPWNDSA-N 463.581 4.672 0 1 JJAF COc1cccc([C@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1OC 963841138 ICYRPDRHBOMABA-DWXRJYCRSA-N 455.551 4.912 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(CC(F)(F)F)CC1 1772575124 KJVYQCIXUQIREB-UHFFFAOYSA-N 484.400 4.761 0 1 JJAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](C)CC)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857618292 IOILMHODHQIOKP-KXTCNJAZSA-N 490.637 4.698 0 1 JJAF CCOc1ccc(CN(Cc2c(F)c(F)c(F)c(F)c2F)c2cccc(S(N)(=O)=O)c2)cc1 1857644194 QCRFJRIXMZCVGT-UHFFFAOYSA-N 486.462 4.635 0 1 JJAF CC(=O)N[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)NC=Cc1c(CC=C(C)C)[nH]c2ccccc12)C(C)C 2356534537 LZMGVEBBGAACEJ-RRPNLBNLSA-N 494.680 4.797 0 1 JJAF C[C@@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)C[C@](C)(O)C5)cc3c2O)C1 2356648205 RDNRTCOHYUATHZ-XZWHSSHBSA-N 498.531 4.537 0 1 JJAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)n1 2356811405 BOEQEVVNUGHGBE-LUGTWXOSSA-N 490.560 4.762 0 1 JJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O 34001086 CRDRINOGSPIHBH-JUNSPIRZSA-N 490.593 4.502 0 3 JJAF COc1cc(CN2CCC(C(=O)N[C@H](c3ccccc3)c3ccsc3)CC2)cc(OC)c1 61908751 URIIKSNLMDDGCL-RUZDIDTESA-N 450.604 4.883 0 3 JJAF COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=N[C@H]1c1ccc(Cl)cc1 199422191 KABJUZNSGOBJNN-IBGZPJMESA-N 451.876 4.938 0 3 JJAF Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)cc1 763165 FZWBVCCDSCLHBC-VWNXMTODSA-N 462.590 4.942 0 1 JJAF C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCN(C)C 13806947 DKBAOZZHNYPUBZ-UHFFFAOYSA-N 484.398 4.981 0 1 JJAF CCCCc1nn(-c2cccc(Cl)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832636 UVRVYMFBLYRJGL-UHFFFAOYSA-N 485.979 4.925 0 1 JJAF O=S(=O)(NCc1ccc(CN2CCCCCC2)o1)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581230 FKKBYXRMVNXTJD-UHFFFAOYSA-N 489.541 4.869 0 1 JJAF COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(OC)cc2NC(C)=O)c(NC(C)=O)cc1OC 26579474 DXMTZMWBNOGDBL-IYBDPMFKSA-N 472.582 4.695 0 1 JJAF CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 27425133 WBOOERRGGVUMFH-QFQXNSOFSA-N 483.586 4.594 0 1 JJAF Cc1ccc(Nc2ncnn3cc(NC(=O)NCCCN4CCCCC4)c(C(C)C)c23)cc1O 28133830 IJBYRASUMDAGNR-UHFFFAOYSA-N 465.602 4.608 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCCC[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 34037011 BQWMEQIBCWMVHJ-KBOCJPGHSA-N 463.640 4.630 0 1 JJAF CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4F)o3)C[C@H]2C(C)C)CC1 35442822 DGBBYTIOXDTSTM-FIXSFTCYSA-N 496.627 4.648 0 1 JJAF biogenic O=C(c1csc(-c2cccs2)n1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 38361880 LGMFTNMCSDUPMN-QHCPKHFHSA-N 478.986 4.733 0 1 JJAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1 38381968 YUIXRLAQGAYMLE-UHFFFAOYSA-N 474.323 4.919 0 1 JJAF Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4c(Cl)cccc4Cl)CC3)cc1CC2 40937410 OCLASYYSGWGGGK-UHFFFAOYSA-N 470.404 4.832 0 1 JJAF CN(C)C(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1 45484697 IZEKXRNALORAHP-UHFFFAOYSA-N 466.339 4.969 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C 64549236 ZCFZWLXSHRXGLG-XMSQKQJNSA-N 477.556 4.943 0 1 JJAF CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(F)c4)c3)cc2s1 71329702 OYNVIRWWJGTUHL-UHFFFAOYSA-N 476.942 4.910 0 1 JJAF CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1 73388667 UDOOQRHNFSKNSR-UHFFFAOYSA-N 486.413 4.541 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCC(C)(C)N(C)C)cc2)cs1 82069917 NYFRGBGJCQNVIE-UHFFFAOYSA-N 481.618 4.636 0 1 JJAF CCCCOCCOC(=O)[C@@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82070901 KDWUKPJVBXOXSP-GFCCVEGCSA-N 496.404 4.857 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82188010 HJPIWGZZMOMSSP-RDPSFJRHSA-N 498.631 4.980 0 1 JJAF C[C@H](CNc1ncnc2c1nc(-c1ccsc1)n2CCCN1CCCC1=O)c1ccccc1 82188266 CYAMIJBLOFKVHO-GOSISDBHSA-N 460.607 4.783 0 1 JJAF CCS(=O)(=O)N1CCC(c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3OC)n2)CC1 84671332 KPDUWCJZAFMTOG-UHFFFAOYSA-N 459.999 4.730 0 1 JJAF CCn1c(C(=O)N[C@@H](C)C(=O)O)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 96285603 KIMUKYBVHKUPAI-YADARESESA-N 486.653 4.911 0 1 JJAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@](C)(C(F)F)Oc4cc(Cl)ccc43)cccc21 143360616 DZXQXVMNKBRKOR-QVKFZJNVSA-N 450.873 4.669 0 1 JJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(C(F)(F)F)c2)c1 169707321 SGISWNPXTNMFPA-KRWDZBQOSA-N 456.468 4.585 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCCC3)c(Cl)c2)n1 205159166 QVKJMYIIQYXWEG-MGPUTAFESA-N 471.989 4.957 0 1 JJAF CC(C)[C@]1(O)[C@H]2O[C@H](O)[C@@H]([C@H]3CC=C4C5=C(CC[C@@]43C)[C@@]3(C)CCC(=O)C[C@@H]3CC5)[C@H]2O[C@@H]1C 255265565 SNZJQXOZSLAYNQ-SSNIBFRMSA-N 470.650 4.707 0 1 JJAF CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2C(=O)C[C@]3(CO)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255272048 URTSDDUMBSIFEE-PIYZZZNQSA-N 490.725 4.892 0 1 JJAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 299879659 LASAMHPHZJFACI-IEXUWNMDSA-N 464.537 4.529 0 1 JJAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(Sc4ccccc4)ccc3[nH]2)cc1 586946578 MFQQMPMPNNXZSY-SFHVURJKSA-N 465.600 4.838 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C[C@@H]2CCCC[C@@H]21 586958817 IRISDADOMUBZLI-KKXDTOCCSA-N 461.490 4.579 0 1 JJAF O=C1COc2cc3[nH]c(CSc4nnc(-c5ccc(Cl)cc5)n4Cc4ccco4)nc3cc2N1 586964927 BNBNPKBUZOYRSG-UHFFFAOYSA-N 492.948 4.739 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 586997642 VMUFUNAKIDOVDZ-QGZVFWFLSA-N 488.382 4.791 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(Br)nc3[nH]1)N2 587030580 GAJXKFIPGSBXIM-DKBJHAQFSA-N 450.387 4.847 0 1 JJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c(F)c2)c1 587146953 COBSUZVLDIFZMS-UHFFFAOYSA-N 485.475 4.802 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCCC4=C1[C@@H](C1C(=O)CCCC1=O)c1ccccc1O4)[C@@H](C2)C3=O 587454811 YQCIPXMPEFIQNZ-MATGHHGYSA-N 470.521 4.734 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(N2CCN(c3ccccc3)CC2)s1 587617783 KYXPQPRIRLZXJZ-BVAGGSTKSA-N 485.565 4.878 0 1 JJAF Cc1c(Br)ccc2nc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cn12 587654251 QUKUYJDLRXZOHJ-UHFFFAOYSA-N 495.283 4.749 0 1 JJAF CCCc1cc2c(=O)n([C@H](C)C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cnc2s1 587660405 CVCDHEBHUAZBPJ-OAHLLOKOSA-N 488.544 4.828 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccnn3C)c(=O)c3ccccc23)c(O)c1 587663977 UUTTVBFJAWSMQK-UHFFFAOYSA-N 473.577 4.598 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2N2CCOCC2)N1 587676573 FKTOSVGEWKBRGG-FKIZINRSSA-N 484.207 4.811 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587705865 ZTSIVRZZLQLZPF-GTJPDFRWSA-N 468.750 4.807 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587720509 RZPINDWCVIYXNV-FVINQWEUSA-N 460.265 4.737 0 1 JJAF C[C@H]1CN(c2ccc(F)cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)O1 587733017 PNDRIGALUXTXCS-JFWVXPNWSA-N 451.355 4.965 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587799541 ZXFABKQYFWKVKT-BIBXISHDSA-N 475.314 4.785 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCCn3cncc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680606 RCFTYCHZLDGTSG-DEOSSOPVSA-N 471.479 4.655 0 1 JJAF Nc1cccc([C@@]2(c3ccc4c(c3)OCCO4)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962691620 ACNSETCHZIBAMN-KDYSTLNUSA-N 462.590 4.835 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@](CCNc3ccc(Cl)cc3)(c3ccc4c(c3)OCO4)c3cccc1c32 963030658 ODXOOIQHZZEEPT-CRYYWNKWSA-N 475.976 4.868 0 1 JJAF CC1(C)COC(CCC[C@]2(c3ccc(F)c(F)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963234875 RDYANNNHJMVASV-RBJSKKJNSA-N 496.554 4.925 0 1 JJAF CCOc1cc([C@@H]2c3cccc(Br)c3CCN2C)cc(I)c1O 963288861 GLBLJRNTSQLOSJ-QGZVFWFLSA-N 488.163 4.735 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1nc[nH]c1C(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963779340 VPKUQYGMTRJMLL-HSZRJFAPSA-N 486.572 4.563 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccncc1)C3 1772623874 CCWKZCSYTRMKET-FQEVSTJZSA-N 482.609 4.710 0 1 JJAF COc1cc(N[C@@H](C)CCCNC(=O)/C=C/C(=O)Nc2cccc(Cl)c2)c2ncccc2c1 1857563354 VQFXJPHINDGSSD-DVQDXYAYSA-N 466.969 4.789 0 1 JJAF COc1cc(OCCOCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 1857615164 DYZRBFKRRQZPMZ-UHFFFAOYSA-N 451.504 4.817 0 1 JJAF CC(=O)O[C@@H]1C=C[C@H](C)C[C@H](C)CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]321 2356696993 DCDYEIICKCUNNP-DGNWZEKLSA-N 477.645 4.625 0 1 JJAF CC[C@@]1(O)CC(=O)c2cc3c(O)c(C4c5cccc(O)c5C(=O)c5c(O)cccc54)ccc3cc2C1 2356713251 CLGXOZSHFUKHNI-PMERELPUSA-N 480.516 4.951 0 1 JJAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 3978232 WJHQHAFOOMOTBJ-FRZLKBSVSA-N 484.589 4.727 0 3 JJAF in-vitro CCN(CCNC(=O)[C@H]1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1 4035105 YOYUUSBSHSOWDK-QHCPKHFHSA-N 476.621 4.513 0 3 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCCCC1)O2 776733 OYQRIOPZVCEORV-ZCYQVOJMSA-N 464.606 4.763 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCc1ccccc1N 4080435 HASMQKPENNCQSE-DHIUTWEWSA-N 469.582 4.625 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCC(C)(C)CO 4154040 CYMLWCCWKIVMBJ-VPUSJEBWSA-N 472.585 4.979 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208386 YUGIEWVPDZQRAO-YEAIFNLESA-N 453.341 4.748 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOc1ccccc1 4208448 ZPRSBNDZAYXUGH-LADGPHEKSA-N 450.922 4.636 0 1 JJAF CC(C)(O)c1ccc([C@H](Cc2ccc(=O)[nH]c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 13521167 AFBUSBWYDGHNSP-LJQANCHMSA-N 456.489 4.515 0 1 JJAF Nc1cccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 13761641 AOZZDVARVHBKHM-XMMPIXPASA-N 494.613 4.929 0 1 JJAF O=S1(=O)c2cc(Cl)ccc2[C@H](OCc2ccc(Cl)cc2Cl)[C@H]1Cn1ccnc1 13775810 DUKGVFDRGOXABO-MOPGFXCFSA-N 457.766 4.957 0 1 JJAF CCN(Cc1ccc(OC)c(OC)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1 26987188 MBXCICNJZAYLEN-UHFFFAOYSA-N 472.607 4.523 0 1 JJAF Clc1ccc2c(NCCCN3CCN(CCCNCCCc4ccccc4)CC3)ccnc2c1 27637265 KOZHQEIRSSHZQZ-UHFFFAOYSA-N 480.100 4.920 0 1 JJAF CCCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28523439 DTAIVACPEVOSOI-DJGQEPPCSA-N 488.577 4.561 0 1 JJAF Cc1cc(N2C[C@@H](C)NC[C@@H]2C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28570891 IYVHFHFBTVDGKU-SJORKVTESA-N 488.510 4.646 0 1 JJAF COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5ccc6ccccc6n5)CC4)C(=O)O3)c2c1 28893414 WRUAHFQBYNBLLM-MHZLTWQESA-N 468.557 4.950 0 1 JJAF CN(C[C@H](Oc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 38942269 YZCFQGJWMZCZCY-XZOQPEGZSA-N 473.554 4.978 0 1 JJAF CN(CCc1ccccc1)C(=O)Cc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)cc1 40914397 XVXUJTPNKSHCKG-UHFFFAOYSA-N 475.585 4.795 0 1 JJAF O=C(NCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 43065913 FBLXDQZBLSCZPR-UHFFFAOYSA-N 496.537 4.836 0 1 JJAF C[C@H](Cc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1)NC[C@H](O)COc1ccccc1 45167993 MLMAJIAESQQGGE-PIIYTXLLSA-N 497.079 4.555 0 1 JJAF CC(C)C[C@H](NCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12)C(=O)O 45284445 ZEPDCWZOZHZJTR-QFIPXVFZSA-N 459.546 4.567 0 1 JJAF COc1c([C@H]2C[C@H]2c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C 68246915 LYKFFNSXZSUFOZ-SFTDATJTSA-N 466.603 4.991 0 1 JJAF Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)CC1 72104795 HXOHAXHXEWGAAV-UHFFFAOYSA-N 484.019 4.532 0 1 JJAF COc1ccc(Oc2nc(NCc3ccccc3Cl)nc(N(CCO)Cc3ccccc3)n2)cc1 82065809 GPRXNDGMXUGBSX-UHFFFAOYSA-N 491.979 4.937 0 1 JJAF [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1c(F)cccc1F 82150373 GDMRDDHHMLMCON-UHFFFAOYSA-N 468.454 4.923 0 1 JJAF O=C1[C@@H]2[C@H]3c4ccccc4[C@@H]([C@@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1)N1C=CC=C[C@H]31 82230499 UHZIXWSEHARNKF-QLHPUIKHSA-N 460.533 4.977 0 1 JJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Cl)c(F)cc2-c2ccnnc2)cc1F 95580814 WIAHANZNBOTOII-UHFFFAOYSA-N 499.883 4.659 0 1 JJAF Cn1c2c(c3cc(S(=O)(=O)c4cc(C(F)(F)F)c5[nH]ccc5c4)ccc31)[C@@H]1CC[C@H](C2)N1 96175270 YAECVNZVMYLQPZ-ACJLOTCBSA-N 459.493 4.860 0 1 JJAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)cc1 105223365 LPTWDSHKKCILOQ-PUZFROQSSA-N 475.593 4.585 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc2c1CCN2 114097918 CCJQUZRVYPMKLE-LJQANCHMSA-N 486.056 4.880 0 1 JJAF C/C=C(\C(C)C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937110 GQSRIBUSVVSLSQ-YTLDIKSXSA-N 462.715 4.937 0 1 JJAF endogenous,in-man CC1=C(CC(=O)N(C)CCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 144008907 IGSIKGLMOVHGFS-BVUBACSVSA-N 454.611 4.691 0 1 JJAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 195397329 ZZXDGUCALLRAKZ-GSDHBNRESA-N 488.613 4.554 0 1 JJAF CC(C)n1cnc2c(NCc3cnc(-c4ccccc4)s3)nc(N[C@H]3CC[C@H](N)CC3)nc21 253673337 GXXFTQQGVVORAS-IYARVYRRSA-N 462.627 4.825 0 1 JJAF O=C(CCCc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 299847548 TZBJUABBPHUUCL-WGSAOQKQSA-N 457.534 4.551 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 299882058 PCPFQFIYJYFODA-RWMDARQSSA-N 483.561 4.643 0 1 JJAF Cc1cc(Br)c2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1 586935240 CRLCKDIIXROVSB-MRXNPFEDSA-N 456.793 4.963 0 1 JJAF CCOC(=O)c1cc(Br)c2nc(-c3sc4c(c3C)C(=O)N3CCC=C3N4)[nH]c2c1 587029406 NVNADWYUWYORAR-UHFFFAOYSA-N 473.352 4.652 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc1-2 587116259 BAQBZEGLZJCLTN-UHFFFAOYSA-N 459.181 4.966 0 1 JJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)c(Br)cc2[nH]1 587202457 IKVRRGDTPZHUDZ-HNNXBMFYSA-N 497.143 4.530 0 1 JJAF Cc1cc(Br)cc2c1NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587320595 BABGSAPYQFUUAR-XXBNENTESA-N 468.278 4.809 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(Br)cccc32)[C@H]1c1ccc(F)cc1 587322155 GHUYMHDBAXZHRM-AVRDEDQJSA-N 454.251 4.500 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369875 QRZICLNGODFFRR-AOYPEHQESA-N 483.561 4.836 0 1 JJAF COc1cc(C=O)ccc1OC[C@]1(c2ccccc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587379130 SRTHMUGBVOJJEG-VWLOTQADSA-N 451.906 4.991 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CCOC3)c(=O)c3ccccc23)c(O)c1 587661978 ZDZGKLPHWALJBY-LJQANCHMSA-N 463.578 4.852 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)c(O)nc2/C=C\N(C)C)N1 587677730 ISWDZNDQHKPYKU-ZSVHBKETSA-N 499.222 4.781 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc3oc(N)nc3c2)N1 587747451 QSKQXVJEHCNINN-JCQPUDPBSA-N 452.327 5.138 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc3oc(N)nc3c2)N1 587747453 QSKQXVJEHCNINN-ZAMGYDSWSA-N 452.327 5.138 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587770101 CCZYJSFADCSRMK-FNHFSTKRSA-N 453.396 4.985 0 1 JJAF COC(=O)c1ccccc1[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811987 YGPDCCGGUGEIGO-BSEYFRJRSA-N 470.338 4.907 0 1 JJAF CCOC(=O)[C@H](CC)[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587812268 ZASRAZMFXHVUHH-XZRIDHLOSA-N 464.375 4.964 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(S)nc3ccccc23)(c2nccn2C)N1 587843242 HRLJGJUNEKBAQH-JCQPUDPBSA-N 483.410 4.985 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)s2)N[C@H](C)Cc2cc(Br)c(F)cc21 587846842 IOLKZOCVAWCSEA-XLFHBGCDSA-N 477.193 4.753 0 1 JJAF Cc1c(F)ccc2c1[C@](C)(C[C@H](c1ccc(O)cc1)[C@H]1C(=O)Oc3ccccc3C1=O)NCC2 962373886 KGDSWKUUTRFCDL-WKJFVQFFSA-N 459.517 4.793 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCN(C(=O)OCc3ccccc3)CC13CC3)N(C)[C@H](C)C2 962571970 PKWYGCJLLJHWPA-WINIVTDRSA-N 450.579 4.598 0 1 JJAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962623308 CSIZMJHPYZDUJD-MNNSJKJDSA-N 469.585 4.566 0 1 JJAF OCC1=C[C@]2(C(OCc3cccc(F)c3)=CO1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962642197 OFNIGAMRAHSOQW-PDDLMNHVSA-N 484.571 4.733 0 1 JJAF COc1ccc(C=O)cc1COc1ccccc1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962644561 RKIKAVOIJNOPCQ-BHBYDHKZSA-N 496.563 4.823 0 1 JJAF O=C(C[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)c1cccs1 962929125 ROBNMUUJDZZZGD-PGRDOPGGSA-N 477.460 4.876 0 1 JJAF Cc1ccc([C@@]2(CC(C)(C)C(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1C 963150626 RRRVHGHXNYEMCB-CJAUYULYSA-N 488.606 4.751 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccc(C(C)=O)c4)nn3)cc2)c1C(F)(F)F 1857748113 AYOBNOHDESEFMD-UHFFFAOYSA-N 469.423 4.518 0 1 JJAF CC[C@@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356583747 FWYCPLNBQGHPTR-MPRMMMGUSA-N 462.715 4.937 0 1 JJAF C[C@H]([C@H](O)C(=O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356866504 WFHRWOIAZZXVEL-OTPCBRJMSA-N 488.709 4.859 0 1 JJAF C[C@H](CC(=O)Nc1ccc2c(c1)c(=O)n(C)n2Cc1cccc(C(F)(F)F)c1)C(F)(F)F 61895901 UZTYYGVOYGKSBW-GFCCVEGCSA-N 459.390 4.934 0 3 JJAF COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72103984 AMFQTMMVULTCHN-HWOQGQEBSA-N 472.637 4.607 0 3 JJAF COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc(=O)c(Cc3ccccc3)c2O)cc1 101001856 JRIFWFVTBOLJBV-UHFFFAOYSA-N 487.581 4.577 0 3 JJAF Cc1ccc(CNC(=O)c2cccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)c2)cc1 2108528 ARRGCKMEZSCYAC-GDLZYMKVSA-N 478.552 4.646 0 1 JJAF biogenic COc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1 13780795 COAHLTXFZXGVPK-VWLOTQADSA-N 473.642 4.763 0 1 JJAF COc1c(C[C@@H]2OC2(C)C)c2c(c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)C=CC(C)(C)O2 14692072 KUWUZWWAMHNLSO-KRWDZBQOSA-N 450.487 4.784 0 1 JJAF biogenic O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2cc3cc(F)ccc3[nH]2)CC1 28223845 XQGFTQNMDVGUBZ-UHFFFAOYSA-N 463.578 4.924 0 1 JJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(=O)NCc1cncs1)(C3)C2 28882169 IZDUDJSLGJQVDK-GXWBDACFSA-N 488.053 4.581 0 1 JJAF COc1c2occc2c(OC)c2c(C)c(-c3nnc(S)n3CCc3ccccc3)c(=O)oc12 45289742 VKPHSBFDVXIUCM-UHFFFAOYSA-N 463.515 4.655 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)C2 49071907 ISLQVAYBODUVGJ-FBJOKTGGSA-N 474.550 4.838 0 1 JJAF biogenic CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1 49112081 MZPDPRITYJNRSG-ZEQRLZLVSA-N 474.568 4.724 0 1 JJAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1C 72118720 VQPPNNIZLUAHRJ-HSZRJFAPSA-N 474.630 4.757 0 1 JJAF COc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(C[C@H](C)O)CC4)cc3)nn12 73196067 DAFXRPXUCAFTRI-IBGZPJMESA-N 457.578 4.709 0 1 JJAF O=C(N[C@@H](CO)COCc1ccccc1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074326 NGBXLQZWCXHVSA-KRWDZBQOSA-N 488.384 4.687 0 1 JJAF Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Br)cc(C(F)(F)F)c3)CC2)c1 95566533 ACTOPBIIHGTMCR-UHFFFAOYSA-N 473.362 4.999 0 1 JJAF CCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)[C@H]1CCOC1 96172576 AEPDUIFAQHQJHH-KRWDZBQOSA-N 475.611 4.630 0 1 JJAF CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@@H]4CCCC(=O)O)no2)cc1Cl 139620377 GDFRODAXFYJBKQ-GOSISDBHSA-N 472.929 4.517 0 1 JJAF COc1ccc2c(OCc3nnc4ccc(-c5ccc(-c6nc(C)no6)c(Cl)c5)nn34)ccnc2c1 139979828 ZVPZUGNWAQYSOK-UHFFFAOYSA-N 499.918 4.939 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(NCC(C)C)nc12 148327791 ZWUAKRAYGUMZQC-UHFFFAOYSA-N 487.612 4.823 0 1 JJAF COC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccc([C@@H]4CNCCO4)cc3)cc2)cc1Cl 166554744 LINWFJUXYCCSJA-QHCPKHFHSA-N 466.921 4.832 0 1 JJAF CN(C(=O)Nc1ccccc1Cl)c1ncnc2c1ncn2C(=O)Nc1ccccc1Cl 169317205 YDQOXSSYDAMBJR-UHFFFAOYSA-N 456.293 4.882 0 1 JJAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCCCC2)[C@@H]1c1ccccc1 169331287 BZVNIMPLZFMGDD-OCNKILFJSA-N 464.606 4.743 0 1 JJAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 169357467 YLIOEQDFZDYCQQ-GSDHBNRESA-N 462.569 4.849 0 1 JJAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)CC1 169706747 ZFPLWUCEDGLIET-UHFFFAOYSA-N 456.598 4.764 0 1 JJAF CN(CCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@H](N)CC2)S(=O)(=O)CC1CC1 199682559 ZBSATDTXZULWPK-ILBGXUMGSA-N 461.071 4.544 0 1 JJAF O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3)c3ncccc23)C1 199996450 SGSFONPFVRRJLS-UHFFFAOYSA-N 461.537 4.534 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1 207616210 OYNGEJWQHNPJSF-UHFFFAOYSA-N 457.592 4.852 0 1 JJAF CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc12 221457907 AFGFYJJNRLVSLM-UHFFFAOYSA-N 499.615 4.864 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@@H](O)CC2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4 238750572 GOUYAJVQRWROKF-PYZHNPBDSA-N 486.693 4.914 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)N=C3C[C@H](C)[C@@H](C(=O)OC)C(O)=C32)ccc1O 299884547 TZOXXMQEWVWVJQ-NNIZRDCOSA-N 483.561 4.730 0 1 JJAF CCCCOc1cc2nc(CNS(=O)(=O)/C=C\c3ccc(C)cc3)[nH]c2cc1Br 586940932 KTTQLTBVWCKNSN-LUAWRHEFSA-N 478.412 4.903 0 1 JJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 586941835 XBBLIIZDUMRLGB-VOTSOKGWSA-N 474.302 4.743 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(F)cc(Br)cc3[nH]2)cc1 586943895 IRRLJDFAFAPGGV-UHFFFAOYSA-N 480.384 4.714 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(F)c(-n5cccn5)cc4[nH]3)cc2)c1C(F)(F)F 587114514 CZEFITWOSXAWTL-UHFFFAOYSA-N 484.413 4.936 0 1 JJAF Cc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2cc1C 587172805 MZDRODOLTDVWNK-QGZVFWFLSA-N 459.569 4.953 0 1 JJAF Nc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587330923 CITLSWZLDNSOQY-CUBQBAPOSA-N 451.453 4.961 0 1 JJAF CCOC(=O)COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587347655 LZSDKIAONIIEHJ-AOYPEHQESA-N 450.462 4.748 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352973 PTTGDOIUHMOTHB-WNCULLNHSA-N 464.489 4.974 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1cccc(Br)c1)(c1ccc4c(c1)OCCO4)[C@@H](C2)C3=O 587417077 IHDUADBIPZECRY-DFBJGRDBSA-N 479.326 4.920 0 1 JJAF CCc1nccn1Cc1nc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)no1 587578613 RKQWXPBQJHSJGR-RPLLCQBOSA-N 494.507 4.952 0 1 JJAF CC(C)(C)OC(=O)n1nc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccnc21 587580347 HTNHPAXAKVPFBD-AVRDEDQJSA-N 459.458 4.623 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(I)cc32)N1 587736067 YMWSTNJHKKUNOP-MLCYQJTMSA-N 488.138 4.753 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCC(N(C)C)CC2)(c2c[nH]c3ccccc23)N1 587769801 QNAZFCIDURJOBM-QLXKLKPCSA-N 499.472 4.873 0 1 JJAF Cc1[nH]nc(Cl)c1[C@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023938 QGNDKNLOHSANMJ-XLIONFOSSA-N 469.328 4.747 0 1 JJAF CCOC(=O)CC[C@@]1(c2cccnc2Cl)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170885 ATXIBDNNZJOGAM-XOBRGWDASA-N 491.293 4.593 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cc3ccc(Cl)cc3nc2O)N1 963187023 RZYFBZKAPQXQOC-SJORKVTESA-N 457.235 4.954 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccccc1OCCN(C)C 963840876 DKVMXGHILJRYPY-NLFFAJNJSA-N 468.594 4.661 0 1 JJAF COc1cc(N(Cc2cccc(C(F)(F)F)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772577825 YIIXSZPWUKKBMP-JKSUJKDBSA-N 466.431 4.568 0 1 JJAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4cccc(Cl)c4)c3=O)noc1-2 1857582296 LIOIRBCTZVOWPG-UHFFFAOYSA-N 478.936 4.542 0 1 JJAF CN1C(=O)S/C(=C\c2cc(Oc3cccc4c3COCC4)c(O)cc2Br)C1=O 1857596978 YNUDUZBTKHPCOR-LSCVHKIXSA-N 462.321 4.686 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5F)c(F)c4)c12)CCC3 1857620119 QYFPUSKVVNKIFL-UHFFFAOYSA-N 487.432 4.800 0 1 JJAF CC[C@H](C)[C@@H](NC(=O)C[C@@H](c1ccc(OC)cc1)c1oc(C)cc(=O)c1O)c1nc2ccccc2[nH]1 2356731954 OJOWKYRBJGXYDG-RGIAPHJHSA-N 489.572 4.964 0 1 JJAF CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1 13661728 NWXICEPWODUDLY-DEOSSOPVSA-N 453.652 4.539 0 3 JJAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4cccc(-c5ccccc5)c34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccccc1 199739595 MLBKWDFRGZFFFC-UFZSTKPESA-N 493.607 4.802 0 3 JJAF CCCCNC(=O)[C@H](C(=O)c1ccccc1)N(C(=O)C(=O)c1ccccc1)c1c(C)cccc1C 205861049 CPRQBYLKZTXVTQ-VWLOTQADSA-N 470.569 4.687 0 3 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)c1OC 767570 NROFLYWUAQNKQU-RCZVLFRGSA-N 482.939 4.947 0 1 JJAF Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c(Cl)ncnc43)C[C@H]2Oc2ccc(C)cc2)cc1 1650308 PKEBFWDTGKVWKA-HKBOAZHASA-N 450.926 4.911 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208366 ZYAGHAFPUISIBN-YEAIFNLESA-N 453.341 4.748 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4211207 KPPLLYHNFPVXHJ-ARNLJNQMSA-N 464.949 4.680 0 1 JJAF O=C(N[C@H]1CCC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 17747197 QCNMZMFIHBGADO-AWGULOBQSA-N 468.686 4.834 0 1 JJAF CCN(CC)C(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 29564570 VHYGAVUEKWZSEB-UHFFFAOYSA-N 455.647 4.604 0 1 JJAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@@H](C)C5)c4)CC3)cccc2n1 38413121 NFVFIUGUGNHBRW-QHCPKHFHSA-N 458.650 4.675 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@H]2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]12C 39166162 RVWQZLJUVIFAOY-RXUAIUCFSA-N 460.611 4.741 0 1 JJAF c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)cc1 45287371 OYYLCADNQLXODI-UHFFFAOYSA-N 493.615 4.648 0 1 JJAF FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(-c5cccnc5)o4)nn3)CC1)O2 45392171 NSIYCBCGTVBBIZ-UHFFFAOYSA-N 494.477 4.972 0 1 JJAF CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(Cl)cc3)C(=O)[C@@]12C 82052731 GTGWVZFYELZEHZ-DEOSSOPVSA-N 450.878 4.644 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82200349 YCYVTRGFCDXMBU-RPWUZVMVSA-N 493.579 4.548 0 1 JJAF Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)[C@H]1CCOC1 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476.127 4.825 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)N2CCN(Cc3ccccc3)CC2)N1 587766895 OUEBXNCWWSPPMP-UZUQRXQVSA-N 460.435 4.760 0 1 JJAF CCCOc1cccc(Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587778846 QZSHQTXKMADDBF-UHFFFAOYSA-N 497.643 4.942 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc3c(c2)OCCO3)(c2ccccc2C(=O)O)N1 587835578 QFMQDXFHBQKQKO-SXBQZSJRSA-N 498.348 4.884 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1COc1ccc(CC(=O)O)cc12 587836148 RUXQNVCIZNSZPN-HWRSSNJWSA-N 482.349 4.934 0 1 JJAF COc1ccc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1OC(C)=O 961749109 LMVDKRIHUUVRJD-DEOSSOPVSA-N 452.551 4.861 0 1 JJAF COc1ccc2c(c1)[C@@H](c1cnc(N3CCN(Cc4ccccc4)CC3)s1)N(C(C)C)CC2 962094042 RCWUCZPCESZOHE-SANMLTNESA-N 462.663 4.830 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CCc2cc(F)c(F)c(F)c2)(c2cc(F)cc(F)c2)N1 962896268 BETUGUKBMMBBKP-URXFXBBRSA-N 465.393 4.997 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cc(F)cc(Cl)c2)(c2cccc(C3OCCO3)c2)N1 962927112 ZPSHFMMMDJFSIE-SQJMNOBHSA-N 471.887 4.554 0 1 JJAF C[C@]1(CC(=O)Nc2ccc(F)c(F)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962021 VPIWYXQFEOVOAM-OAQYLSRUSA-N 454.439 4.879 0 1 JJAF CCn1ncc(Cl)c1[C@@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023254 SNCJGFLFPDILFJ-KNQAVFIVSA-N 483.355 4.932 0 1 JJAF COc1ccc([C@@]2(CCCCC(=O)O)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963170930 AYIZKMHEUPBCOV-SIKLNZKXSA-N 485.886 4.855 0 1 JJAF COc1ccc(Br)c2c1[C@]1(CC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184071 PTZUQUGDGMZQEU-ORAYPTAESA-N 490.703 4.919 0 1 JJAF CCCOc1c(OCC)cc([C@@H]2c3c(cnn3C)CCN2C)c(Br)c1Br 963954322 JATNJVMTMCEKGG-GOSISDBHSA-N 487.236 4.710 0 1 JJAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(Br)cc2)C(=O)OC)cc1 1772625783 RZQRSRLXWNQIIN-OPAMFIHVSA-N 462.384 4.837 0 1 JJAF COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2cccc(F)c2)c1 1857576506 PUFNFHHLLDPUQV-UHFFFAOYSA-N 461.493 4.856 0 1 JJAF COc1ccc(CCNC(=O)N[C@@H](C(=O)Nc2ccccc2Cl)c2ccccc2)cc1OC 1857762087 ZGUUDMWMZIXCHE-HSZRJFAPSA-N 467.953 4.579 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN1CCCC1=O 2356727186 JMEHZSOEVHJROO-TZRRMPRUSA-N 462.675 4.548 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)O[C@@]1(C)CC[C@H]2[C@H]2[C@H]1c1c(c3ccccc3n(C)c1=O)OC2(C)C 2356755585 YANWZWBOLGJFJO-CHTYLCQTSA-N 482.580 4.990 0 1 JJAF CC1=CC[C@@H]2[C@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]2(C)[C@@]12Cc1c(cc(-c3cccnc3)oc1=O)O2 2356785644 ALOWJKJSBBVJHC-PHHZMODISA-N 491.628 4.918 0 1 JJAF CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 34131280 NCVXQSGINQFLQY-GOTSBHOMSA-N 457.592 4.653 0 3 JJAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NCC2CCCCC2)C1 61923422 BGUBCOMKHLKXRW-DEOSSOPVSA-N 471.686 4.954 0 3 JJAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2Br)c(OC)c1 772837 VKQRMWRRFVILOE-LADGPHEKSA-N 495.373 4.875 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)NCc2ccccc2Br)cc1 4044041 HSJKPMGLJWWJLT-IRLDBZIGSA-N 468.351 4.516 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4052283 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NQAKBINUAQZXHB-VSGBNLITSA-N 470.613 4.999 0 1 JJAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1 95879249 WXDSIEIPQNSMGN-SXBXJLEOSA-N 497.639 4.698 0 1 JJAF CC(C)(C)c1ccc(O)c([C@]2(c3ccc(CN4CCOCC4)cc3)C(=O)Nc3ccccc32)c1 96937503 OOOJTORWSWGPOT-GDLZYMKVSA-N 456.586 4.808 0 1 JJAF CCCOc1ccc(Br)cc1[C@@H]1/C(=C(\O)OCc2ccccc2)C(C)=Nc2nnnn21 103633718 KFQPXLXXJRILNN-YDJIHCHBSA-N 484.354 4.906 0 1 JJAF CN(c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1)C1CCCCCC1 113088970 SIVNOGNCSDKCJN-AREMUKBSSA-N 491.611 4.718 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1cccc(F)c1)CC2 144053935 RTEYYBQMICGGCC-UHFFFAOYSA-N 467.468 4.962 0 1 JJAF Cc1nc2cccc(-c3cc4c([nH]3)[C@H](COCc3ccccc3)NC4=O)c2nc1NC1(C)CC1 222461367 FBUGFYYXGPZIKL-QFIPXVFZSA-N 453.546 4.899 0 1 JJAF CC(C)n1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccccc2)n1 222597455 WMYWPRUMMITOJH-UHFFFAOYSA-N 478.437 4.878 0 1 JJAF O=C1NC(=O)/C(=C\c2ccc(OCc3nnc(OCc4c(Cl)cccc4Cl)o3)cc2)S1 299841078 XTPFSOXYBOVKAG-LZYBPNLTSA-N 478.313 4.858 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299882792 QIUZQVKYUNWLCL-DSBYRVASSA-N 478.976 4.550 0 1 JJAF COc1cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2cc1Cl 586954392 HSSBLXFWJWVJBT-UHFFFAOYSA-N 455.967 4.946 0 1 JJAF Cc1nn(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c(C)c1Br 586979162 ROSIPXXFAVSPNH-UHFFFAOYSA-N 452.072 4.968 0 1 JJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(Br)c(O)c3[nH]2)c(O)c1 587240024 FCUWNJVJMDRJCG-UHFFFAOYSA-N 452.308 4.893 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H]2C1)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 587336173 JIFSRYCYZJCEKC-HOIFWPIMSA-N 453.510 4.906 0 1 JJAF O=C(c1ccn(COc2ccc(Cl)cc2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655425 GZCJPNVSQSLVQM-UHFFFAOYSA-N 492.869 4.917 0 1 JJAF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccc(Cl)cc1 587702760 WJGAOHYBYYABAI-GTJPDFRWSA-N 463.782 4.988 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 587768568 KTEYXOUCGOHQFF-OWJWWREXSA-N 451.339 4.913 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)N1 587772063 UZCSFOKBCGYEBU-RHMWETHNSA-N 457.384 4.924 0 1 JJAF COc1ccc(CN2CCN(CCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 653717187 WXKNMUOLIJIVLG-UHFFFAOYSA-N 477.649 4.840 0 1 JJAF CCCCCCN1C(=O)[C@@H](C(=O)Nc2ccc(C(=O)OCCC)cc2)C(=O)c2ccccc21 957698437 GQGRYLPYNQBVSV-JOCHJYFZSA-N 450.535 4.618 0 1 JJAF COc1cccc2c1C[C@@]1(CC2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962620460 AAANJGVSTGOXPQ-CUNXSJBXSA-N 465.546 4.528 0 1 JJAF COc1cccc(-c2nn(C(C)(C)C)cc2[C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962635077 OHKDYBWKGCPOPN-RBBKRZOGSA-N 489.494 4.901 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2c(Cl)cccc2-n2cccn2)N1 962922057 IFICMTXJTWAWBJ-URXFXBBRSA-N 461.905 4.712 0 1 JJAF Cc1cc(C)cc([C@]2([C@H]3CC[C@@H](C(=O)O)C3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962962947 HXUWKVDSIQUQJC-NTBGYMLVSA-N 463.908 4.578 0 1 JJAF O=c1cc(-c2ccccc2)[nH]c2ccc3c(c12)CCN3S(=O)(=O)c1ccc(C(F)(F)F)cc1 1772583303 FBCKVKPVQSRKTL-UHFFFAOYSA-N 470.472 4.965 0 1 JJAF CCCCCNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772630938 JZKIENITNGRNQZ-UHFFFAOYSA-N 476.543 4.871 0 1 JJAF CO[C@@H]1CCC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1 1772645151 USHRMILNXGTQSC-XKDCRVNJSA-N 498.986 4.654 0 1 JJAF O=c1cc(CSc2nc(O)c3ccccc3n2)c2ccc(OS(=O)(=O)c3ccccc3)cc2o1 1857763749 ACZLAWXAKCGXLI-UHFFFAOYSA-N 492.534 4.502 0 1 JJAF COc1cccc(OC)c1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]1[C@H]2C 2356307856 ZJHOLCKFUGXOQJ-VBJGAESPSA-N 470.591 4.666 0 1 JJAF CO[C@]12CCc3ccc(C)c(C)c3C1=CC[C@@H]1[C@]3(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]3CC[C@@]12C 2356677701 VTDWUHQUEUBDSA-QCRTXEAXSA-N 468.634 4.677 0 1 JJAF CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO 13656977 CQMISPIOKWYRMZ-PQNGQFLHSA-N 463.496 4.771 0 3 JJAF CC1(C)C[C@@H](N(Cc2ccccc2)C(=O)NCCc2ccccc2)c2cc(C(N)=O)ccc2O1 758428 JVGDDTRADMNYIM-XMMPIXPASA-N 457.574 4.842 0 1 JJAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 773305 XFEJEBHUNWCVLW-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF C[C@H](NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1)c1ccccc1 2112334 IQBKAFUCEILPNO-RBSBEOHCSA-N 478.552 4.899 0 1 JJAF biogenic Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 2883298 NHTVWFOIXIARGJ-XLIONFOSSA-N 458.440 4.511 0 1 JJAF COc1ccc(Nc2cc(C(=O)NC[C@@H]3COc4ccccc4O3)c3ccccc3n2)cc1OC 9680537 OSNMCRITJTWXMI-GOSISDBHSA-N 471.513 4.565 0 1 JJAF CCCC(=O)CCCCCCCCC[C@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 14916777 HFJKZYHZEZUCHN-SANMLTNESA-N 480.782 4.769 0 1 JJAF biogenic CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 16031528 OVGAPXBTBFJVFH-OAHLLOKOSA-N 455.960 4.615 0 1 JJAF biogenic CCOC(=O)[C@@H](Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)c1ccccc1 26265606 AHUUXXQRZHSHAO-QHCPKHFHSA-N 472.541 4.948 0 1 JJAF CC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(CCC(C)C)c2ccccc21 26745721 ZFMHRSPRNFLMPW-UHFFFAOYSA-N 494.636 4.682 0 1 JJAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(OC)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12 28755678 CKPITMCPNCQVFN-RTWAWAEBSA-N 490.007 4.757 0 1 JJAF O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3ccccc3)nc3cc(Cl)ccc23)CC1 36380169 RUKVVRUYECLGHI-UHFFFAOYSA-N 482.968 4.600 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@H]2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 40896861 RVWQZLJUVIFAOY-QTPORIPNSA-N 460.611 4.741 0 1 JJAF O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 42891970 YCXFJNGLJADSBQ-UHFFFAOYSA-N 476.518 4.789 0 1 JJAF Cc1cccc(-c2ccc(CNC3CCN(C[C@H]4Cn5c(=O)ccc6ccc(F)c4c65)CC3)cn2)c1 45211072 GWFSWNSGCJWIRV-DEOSSOPVSA-N 482.603 4.862 0 1 JJAF OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cc(Cl)ccc2Cl)ccc1O 49035333 WSRPIJNBYQUXPN-DEOSSOPVSA-N 486.436 4.608 0 1 JJAF COc1cc2nc(N(C)Cc3ccccc3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82136577 UMJPLIVJNNUUOE-UHFFFAOYSA-N 458.518 4.624 0 1 JJAF CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1 95552397 GPUPXRRVLPBXMU-UHFFFAOYSA-N 491.570 4.957 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95679540 QSOWRIJEXJJTJS-PBDKAQRYSA-N 499.696 4.812 0 1 JJAF Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc2n1 96173071 NDITZTQINKQMSZ-UHFFFAOYSA-N 451.574 4.896 0 1 JJAF CC(C)(C)c1ccc(O)c([C@@]2(c3ccc(CN4CCOCC4)cc3)C(=O)Nc3ccccc32)c1 96937502 OOOJTORWSWGPOT-LJAQVGFWSA-N 456.586 4.808 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@@H]2C[C@@H]3C[C@@H]2[C@H]2[C@@H](C(=O)O)[C@H]32)c1 101421136 SQPUPAACQRNHPK-LSEUWUJVSA-N 489.656 4.670 0 1 JJAF c1cc2cc(CCCCc3cc4ccc(C5=NCCCN5)cc4[nH]3)[nH]c2cc1C1=NCCCN1 103251414 ZVZBEUKERGWXIL-UHFFFAOYSA-N 452.606 4.694 0 1 JJAF C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12 116734432 QAIOJDJCHIQGCO-QGZVFWFLSA-N 497.542 4.707 0 1 JJAF Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 145965883 LDYHWJYPYDCMNK-UHFFFAOYSA-N 488.551 4.750 0 1 JJAF Cn1cc(N2C(=O)c3nn(C4CC4)c(C(F)(F)F)c3[C@@H]2c2ccc(Cl)cc2)cc(Cl)c1=O 220420789 CPMTVMSTJKIGJI-KRWDZBQOSA-N 483.277 4.992 0 1 JJAF CO[C@]12C=C[C@@]3(C[C@]1(C)[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 224264777 NZCUONOJSJVNOY-JJIKELEOSA-N 485.624 4.516 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299888150 ZYAGHAFPUISIBN-JDPKWCEZSA-N 453.341 4.748 0 1 JJAF COc1cc(-c2nnc3n2N[C@@H](c2cccs2)[C@H](C(=O)c2ccccc2)S3)cc(OC)c1OC 473170757 RFGUAXMONWJYST-SIKLNZKXSA-N 494.598 4.674 0 1 JJAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1Br 586979474 DCDXGHZBBLDBTM-UHFFFAOYSA-N 496.774 4.568 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3C[C@@H]3c3cccc(F)c3)nc1-2 587162274 UXVJEXQOVRQKMY-MOPGFXCFSA-N 494.509 4.896 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(OCCN(C)C)cc3[nH]2)c1C 587165872 NXLMSROCDVGTIP-UHFFFAOYSA-N 478.568 4.839 0 1 JJAF CCCOc1ccc([C@]2(CCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCCC 587442140 ONEQNWXVRXFKTN-BCHFMIIMSA-N 454.519 4.781 0 1 JJAF O=C(O)CC[C@]1(c2ccc(I)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509233 YWNVHRQGHMLMFM-JOCHJYFZSA-N 476.310 4.896 0 1 JJAF CC(C)(C)OC(=O)N1CCCC2(C1)CC1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595957 QITCPGXZRQLIIL-LSCLNCKRSA-N 451.519 4.904 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587751684 YTESCYWQLOUROD-ALLJEULLSA-N 471.411 4.658 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccc3ccccc3n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587776923 FEIFXDOIHLOKEI-FATZIPQQSA-N 457.343 4.672 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587832129 JNRMVFBBUNUBLZ-CCQPRUGESA-N 478.402 4.529 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 587860239 RSKHZQFHIXCIHN-UHFFFAOYSA-N 494.400 4.729 0 1 JJAF Cc1ccc(C)c(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 587959414 RBYIGJWJQNZMIW-UHFFFAOYSA-N 478.535 4.693 0 1 JJAF C[C@@]1(C2CCOCC2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962573984 ORFWRTRXMIOFOU-POURPWNDSA-N 498.579 4.984 0 1 JJAF CCOc1ccc([C@@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1CN1CCOCC1 962635498 JCDXAPLIEFKPNN-NYDCQLBNSA-N 497.683 4.928 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(CCCc4ccc(Br)cc43)N12 962668734 PSTCAVAEBFBOAQ-ZEQRLZLVSA-N 451.364 4.676 0 1 JJAF CC[C@H](C(=O)c1cccc(OC)c1)[C@]1(c2cccc(OC)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963039572 YLLHXGDRTCYVGA-AJUGZHKCSA-N 484.596 4.910 0 1 JJAF CO[C@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)C1 1772571656 PQYMHCJXFXWEBH-AQNXPRMDSA-N 488.629 4.830 0 1 JJAF Cc1cc(NS(=O)(=O)c2ccccc2)c2oc(COC(=O)NCc3ccccc3)cc2c1 1857560265 BBOZMYYIQFILGK-UHFFFAOYSA-N 450.516 4.968 0 1 JJAF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3ccc([C@H]4CC[C@H](C(=O)N5CC[C@H](O)C5)CC4)cc23)c1 1857578184 NGUDKIRYFKFKHQ-DYZUWXGSSA-N 472.633 4.709 0 1 JJAF CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)Cc1ccc(OC/C=C/S(=O)(=O)c3ccccc3)cc1)C2 1857642779 SUZXRYVRPPPSAF-PKYJMDKZSA-N 467.631 4.927 0 1 JJAF C[C@@H]1[C@@H]2OC(C)(C)[C@H](O)[C@]2(O)O[C@@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]3(C)[C@H]12 2356405597 YLEIFZAVNWDOBM-HSGBXFOVSA-N 488.709 4.658 0 1 JJAF C[C@H](CCC(=O)N=c1cc[nH]cc1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356480571 IYDCQJFBEZUITQ-WBGQJDSDSA-N 468.682 4.849 0 1 JJAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(O)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@H]1C)OCO3 2356595467 HWKHEMGAAUFEKK-UDFDBXRZSA-N 470.518 4.890 0 1 JJAF CC(C)C(=CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356774454 XWPXJBIIYMRGEH-YKPASGGMSA-N 462.671 4.641 0 1 JJAF Cn1nc(-c2ccccc2)cc1[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccn1)Cc1ccccn1 2356843102 NBYNPKUZSUQPFN-SAAIGDAKSA-N 478.644 4.757 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)cc1 4075483 MXZXLFPLXZGUJT-XTEPFMGCSA-N 487.600 4.611 0 1 JJAF CCCCc1nc2c(C(=O)O)cccc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13828060 SHEKOSPDZMKNMK-UHFFFAOYSA-N 452.518 4.973 0 1 JJAF O=C(O)CC/C=C\CC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 33359819 IOFUFYLETVNNRF-YBKWXCBSSA-N 477.601 4.730 0 1 JJAF in-vitro CCOC(=O)C[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1cccc2ccccc12 35050005 IXCQZYAZANQVAR-HSZRJFAPSA-N 474.538 4.533 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 64274759 MYUDICXAWFPBDS-DJJJIMSYSA-N 478.376 4.803 0 1 JJAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1 72114468 AWTZZGULCLAXKO-HSZRJFAPSA-N 492.620 4.896 0 1 JJAF COc1cccc(CCNc2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)c1 82137188 XCULEHLGKMHCDY-UHFFFAOYSA-N 454.571 4.537 0 1 JJAF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(F)cc2)C1 82140763 PAPDTJVDUMHLIN-IRXDYDNUSA-N 462.525 4.742 0 1 JJAF CC(=O)N1CCN(c2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccccc3C)n2)CC1 82177402 QEMXVRVIEBYKRC-UHFFFAOYSA-N 453.546 4.751 0 1 JJAF COc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CC[C@H]2CCCN2C)cc1 82179444 WPPFKPDKGQTQJF-JOCHJYFZSA-N 474.584 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C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccccc2Br)N1 587680698 VELCYWAGZBWNRJ-JEOXALJRSA-N 471.164 4.993 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)(c2ncc[nH]2)N1 587684331 WAELPACBJAUDFU-NSPYISDASA-N 465.164 4.900 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587720980 UVXSDRZFFVVTAS-DGIBIBHMSA-N 489.154 4.831 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587771151 VTHVECPLBYCTHV-HUJREVKFSA-N 489.429 4.793 0 1 JJAF COCOc1ccccc1[C@@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775084 YUZHNZPPYQADDE-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CN(C)CCOc1ncc(Nc2cc(C(F)(F)F)nc3cc(-c4ccc(F)cc4)nn23)cc1F 653915619 FOSMNKSFDXGQBN-UHFFFAOYSA-N 478.425 4.772 0 1 JJAF COC(=O)c1ccccc1[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962723246 YTABHQPTOZKPTN-XUZZJYLKSA-N 473.422 4.522 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1cccc(C3OCCO3)c1)(c1ccc(F)c(Cl)c1)NCC2 962935458 ZQKAWILHOLELEE-MHZLTWQESA-N 480.967 4.664 0 1 JJAF 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COc1cccc(CNc2nc(NCCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)c1 82128110 JLMHXXZQJDJQGF-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 84634757 YFPOEFGJMGESDL-DEOSSOPVSA-N 450.579 4.643 0 1 JJAF O=C(C1CCCCC1)n1nc(-c2ccccc2)c2c1CCN(S(=O)(=O)c1cccs1)C2 96932260 FXOREIZANJTDGP-UHFFFAOYSA-N 455.605 4.579 0 1 JJAF COc1ccc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F 101418697 MLIWDKYMBFEIOB-HHHXNRCGSA-N 494.567 4.752 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ncnc12 114348164 OJZZJABMJWADMN-UHFFFAOYSA-N 465.435 4.612 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC3)c2)nn1 199376011 WQNAOIHLCGWVOM-UHFFFAOYSA-N 479.466 4.514 0 1 JJAF CCOC(=O)C1(C(=O)OCC)Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C=N1 223198628 JRHVQQCFGAZSLR-UHFFFAOYSA-N 487.552 4.685 0 1 JJAF COc1c(O)cc2c(c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c1ccc(-c2nc3cc(Br)c(OC(C)C)cc3[nH]2)cc1 586938555 WGKKVTFLNQGUOG-ZDUSSCGKSA-N 466.401 4.856 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(=O)OC)c(OC)c3[nH]2)c1C 587165894 OWFQUIVGGRENGY-UHFFFAOYSA-N 479.508 4.694 0 1 JJAF COC(=O)c1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Br 587537884 BPKDZEXZDXZSMR-WMZHIEFXSA-N 469.287 4.818 0 1 JJAF CCOc1ccc(-c2nn(C(=O)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)c(=O)c3ccccc23)cc1OCC 587668377 ATXJMJYZAPSUCB-OIHNCDMFSA-N 488.584 4.832 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587765780 DJFBEUDJQVMECV-VOIUYBSRSA-N 475.402 4.849 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587775776 UZJLEGAHFSUMCV-VNSASSJJSA-N 453.396 4.985 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)N1 587825365 HICMVODTUCEGCG-ZDUSSCGKSA-N 484.321 4.811 0 1 JJAF COC(=O)[C@]1(CC(=O)c2cc3ccccc3o2)N[C@H](C)Cc2ccc(F)c(Br)c21 587827494 JNIMSHQMGDJMHB-VERVWZFWSA-N 460.299 4.510 0 1 JJAF Fc1ccc([C@@]2(Cn3c(C(F)(F)F)nc4ccccc43)NCCc3nc4ccccn4c32)cc1 962986700 JXLIHCVFKPBSSJ-XMMPIXPASA-N 465.454 4.931 0 1 JJAF COc1ccc2c(c1)[C@](c1ccc(C)cc1)(c1cccc(CN3CCN(C)CC3)c1)N[C@@H]1CC[C@@H]21 962997743 TXHOBJMTSIUPFE-NBZVVWIMSA-N 467.657 4.892 0 1 JJAF COc1ccc(-n2cccc2[C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179234 KACKLMZXPVIXMA-OXJNMPFZSA-N 450.844 4.846 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(C[C@H]1CCCCC1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807026 IHPWAHVYJBVIKS-XBBWARJSSA-N 488.584 4.817 0 1 JJAF Cc1ccc(C2=CCCN[C@H]2COc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cc1 1772584678 CHLBDSRSOYEHDA-IBGZPJMESA-N 494.013 4.869 0 1 JJAF C/C=C/C1=NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)N1 1772604124 HCOGFOCMFHOUHT-DAZCNLPFSA-N 460.691 4.860 0 1 JJAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3Cc3ccccc3)[C@H]2c2ccc(F)cc2)c1 1857567624 COBRGLWFSFEWKM-RPBOFIJWSA-N 468.532 4.570 0 1 JJAF CC(C)(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 1857571796 HYZPHHWSAVCHMU-GDNBJRDFSA-N 457.533 4.685 0 1 JJAF CCCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857594156 YCQXQTKHQNLALU-XPWALMASSA-N 477.648 4.742 0 1 JJAF O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 1857769794 LFATXWJLBURBCJ-UHFFFAOYSA-N 461.537 4.645 0 1 JJAF COc1cccc([C@@H](C(=O)NCc2ccccc2)N2CCN(c3cccc(C)c3C)CC2)c1OC 95568199 OOWCIYSHWRDTIP-MHZLTWQESA-N 473.617 4.500 0 3 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4045115 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Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N3CCOCC3)c2O)C(C)(C)C)o1 40872928 NIUFWLRAJGPQGH-IBGZPJMESA-N 471.583 4.560 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)N3CCCCC3)co2)cc1 82073030 HOBGVIWVNDCAQZ-HSZRJFAPSA-N 453.583 4.918 0 1 JJAF COc1cc2nc(NCCCn3ccnc3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126572 GEDZVUUPBOTINP-UHFFFAOYSA-N 452.946 4.611 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82219994 ZHDBOOOGXZBTLS-LOSJGSFVSA-N 468.663 4.552 0 1 JJAF CC[C@@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1)c1ccccc1 82222880 NZFDSKRIBJZRTB-QGZVFWFLSA-N 472.511 4.633 0 1 JJAF O=S(=O)(NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)c1cccs1 88261028 TXSXVEIGEWJQGO-ZEQRLZLVSA-N 452.645 4.573 0 1 JJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95679545 QSOWRIJEXJJTJS-BUEREQSYSA-N 499.696 4.812 0 1 JJAF CCNC(=O)[C@H](c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1 96272904 GGILYYFFOHRFRB-RUZDIDTESA-N 478.568 4.819 0 1 JJAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2o1 96282766 WOOSRLWKGHQGTR-UHFFFAOYSA-N 460.433 4.609 0 1 JJAF CC(=O)O[C@@H]1C[C@@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119249315 HQJSCXYJQVACQR-PGOHVWROSA-N 473.698 4.908 0 1 JJAF in-man COc1ccccc1S(=O)(=O)Nc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1 145431201 NJMOHQSIVVYFOC-UHFFFAOYSA-N 491.594 4.872 0 1 JJAF COc1ccccc1[C@H]1[C@@H](C(=O)CC(C)(C)C(=O)O)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696624 NUNLNEMFOKWACI-PKTZIBPZSA-N 491.565 4.767 0 1 JJAF CCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc2ccc(F)cc21 169703193 RJRCNMWOPDGPKF-UHFFFAOYSA-N 462.525 4.931 0 1 JJAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(=Cc2ccccc2)C1 200265763 CYFAUPNLVONLJR-UHFFFAOYSA-N 455.539 4.575 0 1 JJAF CC1(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CCC(C(F)(F)F)CC1 261098783 FWHFEIOJQPVXNQ-UHFFFAOYSA-N 492.535 4.521 0 1 JJAF C[C@H]1CCCN1CCOc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 261126420 KHZONJYOJMWNJP-IYBGNGRRSA-N 495.110 4.737 0 1 JJAF COc1cc(-c2ccc(-c3nc4cc(F)cc(C(N)=O)c4[nH]3)c(F)c2)ccc1NC(=O)C1CC1 474603498 CBCSBULXSUNMKF-UHFFFAOYSA-N 462.456 4.631 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586936859 NXRSUJOZDCVERA-CYBMUJFWSA-N 479.933 4.888 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(Cl)c(Cl)cnc4[nH]3)CC2)cc1 586954411 BYSVZROTPMSKKE-UHFFFAOYSA-N 453.395 4.956 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c2c1 587129230 UKIDTMUTMAOTLR-VIFPVBQESA-N 481.903 4.976 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2ccc(C(N)=O)cc2[nH]1 587142384 XSLJTHAJCRUSQY-LIRRHRJNSA-N 474.920 4.584 0 1 JJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)c12 587168732 NZFMVXRHWGFOIL-UHFFFAOYSA-N 490.564 4.751 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3cc(Br)cnc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171474 PPEQCRKQQDPGOW-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF CC(=O)NC1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)CCC(C)CC1 587234480 NDNGKKKQKYUPHH-UHFFFAOYSA-N 460.987 4.559 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(NC(=O)c4ccc(Br)o4)cc1)[C@@H](C2)C3=O 587416484 AIJSKGKYPSIWFQ-HJPURHCSSA-N 468.303 4.966 0 1 JJAF COc1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587537690 AMAWCZRYEBBVRR-UGKGYDQZSA-N 457.276 4.875 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)cc1O 587539393 IJXKWJQULSEIQJ-DENIHFKCSA-N 457.276 4.962 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3C[C@H]3O[C@]32c2ccc3c(O)nc(O)nc3n2)C1 587564068 YMXMVPGWMURXRK-LYSNFICFSA-N 491.588 4.535 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567795 ADQPSWWMODPNJJ-RZTXVSJASA-N 461.514 4.858 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)c(F)c1F 587573520 ZEDGHPSBQLREKN-MGPUTAFESA-N 480.204 4.978 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)n1 587579539 DNWHRFMHZSTSSP-RCZVLFRGSA-N 456.454 4.531 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(C23CC4CC(CC(C4)C2)C3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599675 YUQPIMMLRJWXRC-KDSCZCMKSA-N 490.552 4.831 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4ccccc4)on3)c(=O)c3ccccc23)c(O)c1 587665056 KUHOAFZJQLTELR-UHFFFAOYSA-N 480.524 4.959 0 1 JJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(N)c1Br 587679618 RESCJNGBGIEVFQ-NIVTXAMTSA-N 458.169 4.739 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3[nH]nc(I)c23)N1 587732486 LTCOONSTVWLZES-BCTVWOGZSA-N 486.126 4.693 0 1 JJAF C[C@H]1CCc2cc(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 587736893 XFLGVFFLPAQZBP-YCDSQXFLSA-N 475.333 4.628 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2N)(c2ccccc2C(=O)O)N1 587750989 VUEIEXXPZHDIFR-ZLOXQWCVSA-N 455.327 4.695 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)N2CCN(Cc3ccccc3)CC2)N1 587765538 JVIWGDDKKBKXBE-SBUREZEXSA-N 460.435 4.760 0 1 JJAF CCOC(=O)CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587790794 GOLSRNKMXXUJKH-RCDICMHDSA-N 450.348 4.718 0 1 JJAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCCC(=O)O 587792432 LERUEZPEQBRFMY-DMZKTXOQSA-N 466.347 4.638 0 1 JJAF CSc1cccc(N2C=C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)O)=N2)c1 587849044 YWIZPYKISMMCQU-GTJPDFRWSA-N 476.371 4.514 0 1 JJAF Cc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1 653799620 VFSJMTOBTGDSHQ-UHFFFAOYSA-N 483.524 4.736 0 1 JJAF CC(=O)c1ccc2c(c1)C1([C@@H](C)[C@H]3CC(CO)C[C@@H](C3)[C@@H]1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630051 JJKHSIRKWAWXCF-RYCLGFEHSA-N 485.621 4.642 0 1 JJAF CC(C)(C)OC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)c1cccc(F)c1CCN2[C@H]1CCSC1 962697791 GPQCLAUATWHNPP-JHACJNOPSA-N 492.657 4.736 0 1 JJAF CC(=O)N1CCc2ccc(COCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1 1772574637 FZXUJLPYLIQVQU-UHFFFAOYSA-N 477.674 4.925 0 1 JJAF O=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1CCO 1772625496 SQVXXPRZXGOHJR-VQTJNVASSA-N 477.414 4.547 0 1 JJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1 1772629872 VVACXVTWNRYQCB-UHFFFAOYSA-N 487.629 4.809 0 1 JJAF Nc1ncc([C@H]2CC[C@@H](F)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772640934 IYAAUYQUJURBTP-JVJLVOBOSA-N 486.950 4.977 0 1 JJAF COc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cc2)c1 1857569110 PXENBYVNULGHOC-UHFFFAOYSA-N 463.921 4.980 0 1 JJAF COc1cc([C@H]2Oc3cc4c(cc3[C@H]2COC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 2356601372 UBJDLKGJDZONCO-JIPXPUAJSA-N 462.498 4.661 0 1 JJAF CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1ccc(F)cc1F 61924292 ABFMRPCQXBCEMV-INIZCTEOSA-N 460.340 4.725 0 3 JJAF Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccc(Br)c2)c1C(=O)NCc1ccncc1 205855742 LLAAUFDTEOQPKC-UHFFFAOYSA-N 475.346 4.582 0 3 JJAF CCc1ccc([C@@H]2CN3C(=O)CN(Cc4cccc(OC)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2136435 LHJXRIOXHYYEJG-VVFBEHOQSA-N 493.607 4.971 0 1 JJAF biogenic CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NCc2ccccc2Br)cc1 4042747 KNQYKFNJSRJVGW-UPVQGACJSA-N 478.390 4.923 0 1 JJAF Cc1cccc2c(Nc3ccc4c(c3)OCO4)nc(CN3CCC(N4CCCCC4)CC3)nc12 12027155 CQWWEZANFXFISA-UHFFFAOYSA-N 459.594 4.861 0 1 JJAF O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 13797349 SHIWHCHRVQEPMU-AREMUKBSSA-N 457.551 4.995 0 1 JJAF COc1ccccc1[C@@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CCN(C2CCCCC2)CC1 22940845 HZEOYQIWCRCGNG-HHHXNRCGSA-N 463.666 4.662 0 1 JJAF CC(C)CCCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 38140972 ICMGZHSYWRQGOU-UZINWLIJSA-N 454.636 4.923 0 1 JJAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O 40918940 DORWILXWIYVQKT-HSZRJFAPSA-N 463.496 4.906 0 1 JJAF CO[C@@H]1CCCN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)C1 45288388 IMGBGQXFXWBGTO-MRXNPFEDSA-N 498.430 4.667 0 1 JJAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2S(=O)(=O)c2ccc(F)c(F)c2)c1 45334946 GCTQDLXUQCVILA-UHFFFAOYSA-N 485.487 4.558 0 1 JJAF COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 45350773 DFMWSWAMKKJZSL-UHFFFAOYSA-N 464.374 4.715 0 1 JJAF CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 49803843 GEPMNRBHCPMKPW-NRFANRHFSA-N 488.606 4.892 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCCC3=O)c2)CCCCC1 58538475 BYVHUPDBTJVHPS-UNCTUWKVSA-N 498.614 4.659 0 1 JJAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(C(F)(F)F)o1)Nc1ccccc1-3 72120396 OHFUKFJVNFUBSE-FQEVSTJZSA-N 492.457 4.822 0 1 JJAF CCc1ncc2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1 95603886 LSSTXGBPYGAOAB-XUZZJYLKSA-N 470.539 4.941 0 1 JJAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95675857 UESSXGKYQCVSOE-AGHHOFFYSA-N 496.439 4.753 0 1 JJAF O=C(Nc1ccc(I)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1 101098562 IACMLLFDXCJLQI-SAABIXHNSA-N 454.283 4.942 0 1 JJAF O=C(Nc1ccc(Oc2cc(Cl)ncn2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O 103241250 PLWIERZXUOKHPC-UHFFFAOYSA-N 454.820 4.604 0 1 JJAF NC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(N(CCc2nn[nH]n2)c2ccccc2)n1 114592231 SUXMUBOYFNLNJA-UHFFFAOYSA-N 495.518 4.673 0 1 JJAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2N1 116258302 CHIKRNNWWQAYQA-NDEPHWFRSA-N 464.477 4.664 0 1 JJAF Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@@H]2O)O[C@H]3c2ccc(O)cc2)cc1 140231798 LHUHHURKGTUZHU-OSPRVTPDSA-N 470.477 4.659 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(SC)c4)ncnc3cc2OC)CC1 141044204 KJGQZHABSJJAPN-UHFFFAOYSA-N 450.564 4.660 0 1 JJAF Cc1cccnc1-c1cc(N2CCC(C(=O)NCC[C@@H]3C(=O)Nc4ccccc43)CC2)ncc1Cl 142101673 CLPWZBZTSOALRY-FQEVSTJZSA-N 490.007 4.564 0 1 JJAF COc1cc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]2c2ccccc2OC)ccc1-c1ccsc1 169695434 HTVPXRPDSDDWPE-GOTSBHOMSA-N 463.555 4.931 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4[C@H]3c3ccccc3OCCO)cc2)on1 169696780 ISTBTHZTOYXVNX-XMMPIXPASA-N 472.545 4.792 0 1 JJAF C[C@H]1C(=O)[C@H](C)[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccc(Cl)cc1 195085906 OIODEYGULCNQIN-PILYLSNXSA-N 488.459 4.707 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)cc3F)cc2[nH]1 201166431 WIVIDMAMFSVJTH-HSZRJFAPSA-N 484.846 4.527 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)c(Cl)nc2[nH]1 586936370 MFIDPONVJGEESK-CYBMUJFWSA-N 459.424 4.654 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc2c1 586961652 XFMQFRNDBFSTJQ-AREMUKBSSA-N 455.761 4.506 0 1 JJAF CN(C)C(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587119520 DSAVVINJFKQSQS-UHFFFAOYSA-N 450.424 4.660 0 1 JJAF CC[C@H](c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)n1cc(I)c(C)n1 587185727 XEFRGBNVYVMSOJ-LJQANCHMSA-N 470.314 4.903 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(Br)cnc2[nH]1 587217362 VHKPQMRWCPHGHH-INIZCTEOSA-N 489.370 4.810 0 1 JJAF Nc1cc(C(=O)O)ccc1Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587248985 DIEQJQSCNAXZGK-UHFFFAOYSA-N 472.398 4.844 0 1 JJAF COc1ccc(C(=O)Oc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1OC 587399895 NKFAJKLUAXXRHF-JOCHJYFZSA-N 463.486 4.529 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCCCC4)c(Br)c1)[C@@H](C2)C3=O 587411651 FUUQEGFMZHCGKU-MHECFPHRSA-N 472.379 4.811 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(NC(=O)OC(C)(C)C)ncc1Br)[C@@H](C2)C3=O 587418398 PSKGEBZPXGTTKL-DJJJIMSYSA-N 461.312 4.688 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450195 DWHIMHNOIWUKEX-VERISVORSA-N 468.505 4.636 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1sc(N3CCC(C(=O)OC)CC3)nc1Cl)CC2=O 587493832 IAQXDWASZIIHBB-KRWDZBQOSA-N 464.971 4.551 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2 587547695 MAUIFXVEATTZMO-REWPJTCUSA-N 469.415 4.542 0 1 JJAF CN(Cc1cccc(Cl)c1)C(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547710 NDKHUDASJHCKQT-RCZVLFRGSA-N 451.906 4.815 0 1 JJAF COc1ccc(-c2ccnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cc1F 587655710 OYAJFGWTUVAAKE-UHFFFAOYSA-N 460.415 4.936 0 1 JJAF Cc1ccc(C)c(OCn2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c1 587656736 LTDNURWVZCCVDM-UHFFFAOYSA-N 486.478 4.880 0 1 JJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(N)c1Br 587677734 LKUMCWGSMJAPLW-YYSFKGJASA-N 458.169 4.739 0 1 JJAF CCOC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715911 YHZWSBQYKCBLRX-JEOXALJRSA-N 460.265 4.948 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587749342 OIDJXLKVZISCIY-ALLJEULLSA-N 471.411 4.658 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(CC)ccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806243 JHPRAPPIQYCLAI-LFVRLGFBSA-N 464.375 4.890 0 1 JJAF Cc1ccccc1[C@@]1(/C=C2/SCC(=O)N2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587857620 LPARWOJHVGSJKM-XEQSHOFESA-N 461.400 4.721 0 1 JJAF COc1ccc([C@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1CSc1nncn1C 962394838 BRUVXLVRCVSVDD-RUZDIDTESA-N 479.675 4.838 0 1 JJAF CN(C)c1ccncc1[C@@]1(C(F)(F)F)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962635411 NGWHSHGJFDOKCR-PXDATVDWSA-N 452.524 4.700 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12CCCc1c(Br)cccc12 963135932 CFXIIUVDZNATSI-IIBYNOLFSA-N 479.396 4.732 0 1 JJAF Cc1cc2c(cc1O)[C@](C(=O)c1ccc(Cl)cc1)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963507016 HFXFJHUROHXJLB-RDPSFJRHSA-N 456.325 4.733 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccccc2Br)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963631361 DDIULFAMKICJJQ-WNSKOXEYSA-N 462.384 4.587 0 1 JJAF N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2)no1 1772581195 NXUOXNGOANRNGA-INIZCTEOSA-N 481.532 4.782 0 1 JJAF N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)no1 1772593339 DOSPTWPYMZIEBW-SFHVURJKSA-N 463.542 4.643 0 1 JJAF COc1ccc(C(=O)[C@H](Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(F)cc2)cc1 1772651539 ZVCBYBGTWSDYIE-JOCHJYFZSA-N 459.477 4.510 0 1 JJAF Cc1ccc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)c(C)c1 1857560649 DMZXDPULDMDYGE-UHFFFAOYSA-N 491.539 4.772 0 1 JJAF CCCSc1nc(Nc2cc(OC)c(OC)c(OC)c2)c2ncc(=O)n(Cc3ccccc3)c2n1 1857768662 FFPQLPCJATZOSM-UHFFFAOYSA-N 493.589 4.506 0 1 JJAF CCCCCC(=O)N[C@H](C(=O)NCc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1 1911573546 ODNMDXGBWTYGGY-NDEPHWFRSA-N 473.617 4.778 0 1 JJAF CN=[S@@](C)(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 1911583503 IDEWSEQXLXQFJX-UMSFTDKQSA-N 472.574 4.929 0 1 JJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCc3cccnc3)C[C@H](c3ccc(F)cc3)N12 2356298233 FAQYKNBDUMGZAP-BECWTDFISA-N 484.575 4.836 0 1 JJAF CC[C@@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356583746 FWYCPLNBQGHPTR-KYYUYCCBSA-N 462.715 4.937 0 1 JJAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356623045 RGALWYBFQVYHJV-OQCSABBDSA-N 450.704 4.771 0 1 JJAF CC[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1CC=C(C)C[C@H](C)C[C@H](C)C[C@@H](C)C(=O)CC(=O)O1 2356698689 KJKRQOTYPMAJRP-MUTRABRESA-N 482.702 4.687 0 1 JJAF CCOC(=O)c1ccccc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3 9611668 KFUYHKWGQLWPHE-UHFFFAOYSA-N 464.543 4.719 0 3 JJAF O=C1N[C@H](Cc2ccccc2)c2nc3cc(F)c(F)cc3c(=O)n2-c2cc3ccccc3cc21 61921345 PNSHUJCTQNKVAH-HSZRJFAPSA-N 453.448 4.844 0 3 JJAF CCN(CC)CCCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964731 YKHYJZDNBSYSKS-UHFFFAOYSA-N 476.664 4.888 0 1 JJAF COc1ccc(-c2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)cc1OC 26004607 OVPKPOGJHFVIFR-UHFFFAOYSA-N 491.496 4.818 0 1 JJAF COc1ccc(OC[C@H](O)CN2CCC(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1 26168282 PAKSATPZWZRHMC-RUZDIDTESA-N 495.019 4.900 0 1 JJAF CSc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27733138 KAGVYLRPNCLBAQ-SFTDATJTSA-N 465.040 4.735 0 1 JJAF Cc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)OCCCO2)ccc1OCC(=O)O 36411196 VHMCMZQAVPOZRX-UHFFFAOYSA-N 472.481 4.782 0 1 JJAF Cc1ccc2nc(-c3ccc(NC(=O)C4CN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1 40864919 DYQAMJZBBRPHEQ-UHFFFAOYSA-N 469.613 4.592 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cc(Cl)ccc2Cl)n2nccc2N1 40872935 SBKQRVOPSWSWHT-HSZRJFAPSA-N 486.378 4.967 0 1 JJAF Cc1cccc(C)c1C(=O)N1CCC(N2CCC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 40898297 SYUNJBJBUZVBCW-HHHXNRCGSA-N 473.661 4.811 0 1 JJAF Cc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23Cc2ccccc2C3=O)cc1 66252307 RLJNWVMERGTDFV-LSGCGUROSA-N 452.579 4.740 0 1 JJAF CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82069941 RWPQMZGHPZUWHX-LJQANCHMSA-N 477.508 4.780 0 1 JJAF CC(C)Cc1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1CCCN1CCCC1=O 82178956 QOQTUXDWOQWCEB-UHFFFAOYSA-N 474.531 4.668 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H](C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1 96170142 DARYPMOAXTUYTC-QGZVFWFLSA-N 481.980 4.517 0 1 JJAF O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1 114599682 OYNMVCMJTOXTRN-UHFFFAOYSA-N 499.036 4.515 0 1 JJAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5cn[nH]c5c4)c3c2)C1 147762078 KSAWLQWRTIWPGL-HXUWFJFHSA-N 498.562 4.648 0 1 JJAF CN(CCN(C)C[C@@H](O)c1ccc(Cl)c(Cl)c1)C[C@@H](O)c1ccc(Cl)c(Cl)c1 169294116 ZBYMYTLWDADAGM-WOJBJXKFSA-N 466.236 4.931 0 1 JJAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695532 RDANHEFVCJWVTR-RPWUZVMVSA-N 492.597 4.724 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OC3CCCC3)cc2)no1 169696427 BLQPRQHUJGJTLV-DNQXCXABSA-N 487.556 4.865 0 1 JJAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCNC(=O)C1 220823713 DNWIDOSOXAGTSD-UHFFFAOYSA-N 484.522 4.557 0 1 JJAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2cccc(Cl)c2)CC1 222097879 HQZAHYIJPXHPGR-UHFFFAOYSA-N 467.936 4.577 0 1 JJAF O=C(Cc1ccc2nc(-c3ccccc3)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1 254194461 YYPYZVJQCHYCQK-CMOCDZPBSA-N 480.536 4.636 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@H](C)CN(C)C 299876751 GFGRHAYIQQUOFX-UJUVCNOISA-N 498.462 4.547 0 1 JJAF CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=NCC1CCN(C)CC1 473213150 AWHKRPSVZUUUIK-UHFFFAOYSA-N 459.377 4.687 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(F)cc(Cl)cc4[nH]3)cc2)cc1 586944605 OCUUQOUYEZZKAH-UHFFFAOYSA-N 457.914 4.704 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(F)c(-n5cccn5)cc4[nH]3)cc2)c1C 586947598 VLKNSDHADIPQRC-UHFFFAOYSA-N 461.522 4.972 0 1 JJAF Cc1cnc(Cl)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc12 586967599 BOLXOJBLGIXLOB-OKILXGFUSA-N 454.987 4.769 0 1 JJAF Cc1c(Br)ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169718 IPKLMHLGVGTGJE-HXUWFJFHSA-N 474.355 4.841 0 1 JJAF COC(=O)[C@@H](C[C@]1(c2ccc(OC)cc2)CC(=O)c2cc(C)cc(N)c2O1)c1ccc(OC)cc1 587402199 APWSWRFEDSGUQQ-NEKDWFFYSA-N 475.541 4.802 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc3ccc(O)cc3C1=O)O2 587409351 ROIIWKJNDDTRBW-IDOVBLGQSA-N 471.509 4.599 0 1 JJAF COc1ccc(I)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570218 NMRZEPONCWYXON-NQIIRXRSSA-N 474.250 4.708 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCN(C(=O)OCc1ccccc1)CC21CC1 587585185 COHKQQYPFZIMIS-NEKDWFFYSA-N 471.509 4.915 0 1 JJAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCCC(=O)O 587593058 BTTLZMAMSHRZRF-JYFHCDHNSA-N 464.470 4.521 0 1 JJAF CS(=O)(=O)c1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587607394 MJECHQUNDIANIV-RPLLCQBOSA-N 472.518 4.701 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc(Br)cnc2Br)N1 587686689 XFFMZAHRHPHWAK-KWKYVRJSSA-N 494.000 4.701 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc3c(c2)OCCO3)(C(F)(F)F)N1 587705090 LMWSEZNIDNXZTC-BIBXISHDSA-N 488.275 4.924 0 1 JJAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587713852 DCGMDSLIXAFLCA-CFMSYZGJSA-N 460.265 4.541 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(F)(F)F)N(C)C=C2Br)N1 587723205 VOZUAQXJNPPTGU-AYVTZFPOSA-N 470.102 4.946 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587757192 GFAXISMVQJIGGU-SZNDQCEHSA-N 479.394 4.590 0 1 JJAF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1cccc2ncccc12 587758350 IOAQXPJUYAKQGK-JCQPUDPBSA-N 466.358 4.823 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)OC(C)(C)C)/C2=C/N(C)C)N1 587769719 PDKJQOBBPUDQSG-UGSCEGMMSA-N 468.411 4.752 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(F)cc(F)c2[nH]1 587788121 PXZRVDAXEBGBMQ-UHFFFAOYSA-N 456.401 4.815 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587801177 JHZRBIVJSZTGAO-FPTDNZKUSA-N 450.348 4.938 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587834875 UJVJGDFQKVWWKP-APXPCNQMSA-N 468.322 4.678 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cc1 587841941 SOKUXYRSTGGHIJ-LHSJRXKWSA-N 463.372 4.559 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)NC(C)(C)C)cn1 587858705 ADKLZVUENUNSTJ-UHFFFAOYSA-N 469.394 4.717 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3nc(Cl)nc(N4CCOCC4)c3s2)N1 587859902 YUXSHADOEMONRJ-QGHHPUGFSA-N 497.821 4.707 0 1 JJAF CCCn1nc(C(=O)n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)c2ccccc2c1=O 587867178 XIVCYVSYHCIXDJ-UHFFFAOYSA-N 470.451 4.776 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(Cl)c(Cl)c(N)c1Cl 587868525 NYNNRLYQKJNAFR-UHFFFAOYSA-N 466.634 4.598 0 1 JJAF CC(C)CCN1C(=O)[C@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2cc(Cl)ccc21 962641707 OSUQDKBFLLTZLV-SVBPBHIXSA-N 477.992 4.623 0 1 JJAF C[C@@]1(c2cccc(OC(=O)c3ccccc3)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962667500 ODBIJBIYXGERCB-WDYNHAJCSA-N 466.537 4.816 0 1 JJAF CC(C)c1nn(C)c2c1[C@@](c1ccc3c(c1)CCC3)(c1ccccc1C(=O)NCc1ccco1)NCC2 962923403 YWYRCVFHMNJPMI-WJOKGBTCSA-N 494.639 4.993 0 1 JJAF Clc1ccc([C@]2(CSc3nnc4c(n3)[nH]c3ccccc34)NCCc3nc4ccccn4c32)cc1 962987386 LBMHQUYKOIVKSN-SANMLTNESA-N 498.015 4.989 0 1 JJAF COc1ccc2c(c1)OCC([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)c1ccccc1N)=C2 963139408 LDMBPWJRFLRHQG-MHZLTWQESA-N 472.541 4.510 0 1 JJAF COc1nc(C(=O)[C@H]2C[C@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(Cl)c2ccccc12 1772583066 DDLXCVVUOUQRRH-DLBZAZTESA-N 451.910 4.743 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(N)c3)[nH]c3ccc(Cl)cc23)c1 1772641878 DYSAONVHJLEPIL-UHFFFAOYSA-N 467.978 4.783 0 1 JJAF COc1cc2c(c3ccc(O)cc13)OC[C@H]([C@@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)[C@H]2O 2356733529 BQSFWXRYGTXURL-VBWPBTNGSA-N 478.541 4.660 0 1 JJAF O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1341768 YKYYXRHHCSFBGY-QHCPKHFHSA-N 466.559 4.949 0 3 JJAF Cc1ccccc1CN1CCN2C(C(=O)Nc3ccc(OCc4ccccc4)cc3)=COC2=NC1=O 205207580 OITIRKZPSCGFQC-UHFFFAOYSA-N 482.540 4.678 0 3 JJAF COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@@H]1CCCC[C@H]1O 773401 RCZYHCQPAOWZIC-QZTJIDSGSA-N 489.341 4.952 0 1 JJAF CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 4354794 PEHYSGGOOPZSFD-NRFANRHFSA-N 455.599 4.500 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](Cc1ccccc1Cl)CCC2 13833999 GCJYXMHGXUDKEX-FQXIOYASSA-N 498.982 4.927 0 1 JJAF COc1ccc(CNC(=O)c2ccccc2N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](C)N3C2=O)cc1 15959314 QTRFMRRUPSVWFS-SSOJOUAXSA-N 494.551 4.561 0 1 JJAF biogenic C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCc3ccc(F)cc3)C(=O)N12 16032939 KFTHGONTINZKQF-UPCLLVRISA-N 482.515 4.692 0 1 JJAF biogenic Cc1ccsc1[C@H](c1c(C)noc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 26506514 FWKSKOOTTWTYRF-QHCPKHFHSA-N 485.617 4.702 0 1 JJAF CCOC(=O)CCCOc1nc(Nc2ccc(Br)cc2)nc2cc(OC)c(OC)cc12 27302955 SACHOXIYVRLBLJ-UHFFFAOYSA-N 490.354 4.875 0 1 JJAF O=C(NC[C@H]1CCCN(C2CCN(Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 28476291 OPEBJTDOBPZTON-OAQYLSRUSA-N 477.052 4.995 0 1 JJAF CC(C)C[C@H](CO)Nc1nc(SCc2cccc(Br)c2)nc2nc(N)sc12 38381480 FVQFHIDXFRDHQK-CYBMUJFWSA-N 468.446 4.542 0 1 JJAF C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 64353908 WLRBBKMWBNEBAR-RHEOOMQSSA-N 458.639 4.684 0 1 JJAF CCN(CC)CCCNc1nc(NCCCc2ccccc2)c2cc(OC)c(OC)cc2n1 82131498 VDMQEONWKGBHFK-UHFFFAOYSA-N 451.615 4.836 0 1 JJAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82205465 XSOVIHDVXTVBQY-NRFANRHFSA-N 468.598 4.636 0 1 JJAF CCNC(=O)c1cc2c(c(-c3cccc(C4=CCCC4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 95898842 YCIQMCUMVSMOGA-OHWKKVTOSA-N 481.662 4.767 0 1 JJAF O=S(=O)(Cc1ccccc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1 103253405 FAASTMSXLOAGEV-UHFFFAOYSA-N 498.612 4.623 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccccc2OCC)C1 104639047 NVYJLHJZIMWLDY-DONBDDAWSA-N 476.617 4.688 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccccn1)CC2 144221243 IYJJOTDUDOALGS-GOSISDBHSA-N 476.548 4.992 0 1 JJAF COc1ccccc1NC(=O)Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1 169308714 IVBSTGWUTNTRNQ-CALCHBBNSA-N 494.573 4.836 0 1 JJAF COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169695607 QIXPGMREOHTNEW-PKTZIBPZSA-N 492.597 4.642 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@](CCc3csc(N)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169716943 NTMPKRLXHJNURV-PXDATVDWSA-N 490.691 4.828 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2Cl)cs1 221664180 XOQPIDDDNUXVGQ-LYOVBCGYSA-N 480.377 4.786 0 1 JJAF Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1 224698406 FLTVEWINZQQISY-UHFFFAOYSA-N 492.556 4.901 0 1 JJAF CCCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5sc(=O)[nH]c5cc4OC)c23)C1 225135910 MCESYMUEQVLTDL-ZDUSSCGKSA-N 497.646 4.710 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 254088424 MDSHXUNGGPYAOM-OXHBQIKWSA-N 491.672 4.507 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4[C@H](C)CCC[C@H]4C)ncc3Cl)C2)cc1 261162956 RFMVTXAMHXCZOX-QSNWEANLSA-N 472.033 4.752 0 1 JJAF O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1 299821919 CLKNROZINQMWHM-LJQANCHMSA-N 450.366 4.792 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(C)cnc(Cl)c3[nH]2)c1 586928781 KQWHWQGKBPZHAJ-UHFFFAOYSA-N 462.019 4.608 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(Cl)ncc5[nH]4)c3c2)cc1 586951327 UWOSXVWMPVVZDR-UHFFFAOYSA-N 495.948 4.732 0 1 JJAF NS(=O)(=O)c1ccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c2c1 587063870 BBNSRPPSZYKQEY-UHFFFAOYSA-N 466.950 4.564 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(OC(F)(F)F)cc5[nH]4)nc3n2)cn1 587128404 MRJHKZOPTJHLIN-UHFFFAOYSA-N 492.412 4.505 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccnc(Br)c2[nH]1 587141553 SXAYSIDTUWODPV-AWEZNQCLSA-N 475.771 4.579 0 1 JJAF CC(C)Oc1cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cc1Br 587147980 DRVFJOYPQVQYLO-CYBMUJFWSA-N 464.310 4.907 0 1 JJAF COC(=O)c1cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c(F)c1Nc1ccccc1 587171824 STFJNINTNDRSTE-UHFFFAOYSA-N 451.429 4.829 0 1 JJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(OC(F)(F)F)c(Br)cc3[nH]1)C2 587246191 DKHAIQMLJDZTON-SFHVURJKSA-N 456.262 4.576 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351541 UYDOPMGGYNZTSO-LEAFIULHSA-N 492.499 4.705 0 1 JJAF Oc1ccc2c(-c3ccc4c(O)nc(O)nc4n3)ccc(OCc3ccccc3C(F)(F)F)c2n1 587367946 CKICCGWIDGGYBC-UHFFFAOYSA-N 480.402 4.955 0 1 JJAF CCOC(=O)C(=O)C[C@]1(C23CC4CC(CC(C4)C2)C3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599678 YUQPIMMLRJWXRC-VIXLKNCFSA-N 490.552 4.831 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1 587699879 YIOCCKWEOXWRPH-PEBXRYMYSA-N 483.809 4.576 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ncnc2NCc2ccccc2)N1 587703910 IAVKLTYRDHCIHD-BLVKFPJESA-N 461.766 5.267 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)no1 587742793 MSOZJUGYYSXYMX-AMXDTQDGSA-N 458.331 4.935 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)Nc2cccnc2)(c2ccccc2)N1 587743296 OFLHNCJMXNOXKO-NPMXOYFQSA-N 454.343 4.790 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587744700 SLEKDTLPZVUNTO-QKFKETGDSA-N 489.341 4.968 0 1 JJAF CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770071 BZVLPCJOQCZMMC-UPCLLVRISA-N 477.418 4.617 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587772483 HQVZMVKJSJEBTB-VOIUYBSRSA-N 473.386 4.835 0 1 JJAF COC(=O)COc1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587793543 NMLCGTHODGTWTM-PUAOIOHZSA-N 484.365 4.966 0 1 JJAF Cc1ccc2nc(N3CCCCC3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587796208 PNOUZILLYWSFBM-QRQCRPRQSA-N 485.401 4.518 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587831902 IJUJJQIPRAANFG-CCQPRUGESA-N 478.402 4.529 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncnc2c1cnn2Cc1ccc(Cl)cc1 587868786 SVHICALNNGZKHZ-UHFFFAOYSA-N 485.857 4.803 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(C[C@H]2NC(=O)c2ccc(C)cc2)NCCc2ccc(F)c(C)c21 962300199 PIQBHXBQMSSUKI-QDPGVEIFSA-N 460.549 4.724 0 1 JJAF 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COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95874805 YTDDESHVJSQIPW-UNCTUWKVSA-N 489.591 4.958 0 1 JJAF O=S(=O)(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccccc1 96174034 MLJDPODNZKLYFE-UHFFFAOYSA-N 480.553 4.532 0 1 JJAF O=C(Nc1ccc(I)cc1)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1 103235710 IACMLLFDXCJLQI-MAEOIBBWSA-N 454.283 4.942 0 1 JJAF O=C(O)Cc1ccc(Nc2nc(-c3ccc4ccccc4c3)nc3c2S(=O)(=O)CCC3)cc1F 103260017 JSMULIZDWSBJCU-UHFFFAOYSA-N 477.517 4.527 0 1 JJAF O=C(Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCCF 117133291 AIJJXGIJUWSKLR-DEOSSOPVSA-N 498.873 4.727 0 1 JJAF COC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1 117769366 OAZUQMPQRPAACY-UHFFFAOYSA-N 471.456 4.872 0 1 JJAF Cc1csc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)c1 143169407 GWGQYCWBAVMCOL-DHIUTWEWSA-N 491.078 4.667 0 1 JJAF C[C@@H](Oc1ccc2nc(N)n(C[C@@H](O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F 169351137 POQVSNVXDFTBIQ-AMIZOPFISA-N 468.785 4.749 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@H]1c1ccccc1 198497529 MWBTYWYGADNQTF-GSDHBNRESA-N 462.594 4.564 0 1 JJAF CC1(C)OB(O)c2ccc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21 205793203 QKEXQELISPDIMT-SFHVURJKSA-N 462.035 4.668 0 1 JJAF CC/C=C\C[C@H](OC(C)=O)[C@H](/C=C/[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 238744772 PQQKAKFNGYAFMM-GTUZTZDDSA-N 468.587 4.598 0 1 JJAF O=[S@](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(c1ccccc1)c1ccccc1 586959593 KKKMNBFPZRYKDM-WJOKGBTCSA-N 478.517 4.895 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc3ccc(O)c1c23 586994174 ONWXNPKMQXPLFM-UHFFFAOYSA-N 470.550 4.993 0 1 JJAF Cc1ccnc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587010721 NRSWAZWMBOUIKX-DQKMBYLISA-N 475.974 4.896 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cc(F)ccc1F 587139977 BXRSFTPCXMMAQA-UHFFFAOYSA-N 465.384 4.630 0 1 JJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(I)cnc4[nH]3)c(F)c2)c1 587147672 XMKPMZXXLYXQAL-UHFFFAOYSA-N 489.244 4.742 0 1 JJAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587183917 LFYGXPWJMSSGAN-SFHVURJKSA-N 467.310 4.641 0 1 JJAF COc1cc2c(cc1I)CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587506129 NPWMMSYPDTUSJG-QFIPXVFZSA-N 460.311 4.986 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)CC1 587585077 CHTVQJVAYIQKJO-RCZVLFRGSA-N 492.528 4.745 0 1 JJAF COCCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587744899 DBWGBNLDAAMZDV-PXIJXODZSA-N 459.400 4.658 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)n1 587763063 HQLIRTVALUMQEJ-ZSEKCTLFSA-N 458.331 4.647 0 1 JJAF CCCCN1CC2CN(CCCC)CC(C1)C21N[C@@H](C)Cc2cc(Br)c(F)cc21 587774469 OAEJVTXTMGYVDD-XZDXXMTMSA-N 466.483 4.782 0 1 JJAF CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CCCN=C12 653699413 IWVHSHSYOPLBTQ-UHFFFAOYSA-N 462.557 4.994 0 1 JJAF C[C@@]1(c2cn(Cc3ccc(Cl)cc3)nn2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962627870 ICFVILLPRZNGPR-LSYYVWMOSA-N 470.020 4.990 0 1 JJAF CN1C(=O)C[C@H]2CN[C@](c3ccc(Cl)nc3)(c3c(F)c(F)c(F)c(F)c3F)c3cccc1c32 963029225 NAKZMPZHAITEKV-VCGICTTQSA-N 479.836 4.776 0 1 JJAF COC(=O)c1ccc(COc2ccc([C@H]3NCCc4cnc5c(OC)cccc5c43)cc2OC)cc1 963046502 JOGSVEPRNPHNBN-HHHXNRCGSA-N 484.552 4.853 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(C)c(C)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963140079 JBYVKOJIHUNOSR-CLOONOSVSA-N 488.606 4.593 0 1 JJAF CCOC(=O)C1=CN(C(=O)c2cccc3ccccc23)C=C(C(=O)OCC)C1c1ccccc1 1857552076 ZFSYNZDTPFDLMD-UHFFFAOYSA-N 455.510 4.973 0 1 JJAF COc1cc2c(cc1OC)CN(CC(=O)c1cccc(NC(=O)c3ccc4ccccc4n3)c1)CC2 1857644846 YGCVIWZWDQCAOG-UHFFFAOYSA-N 481.552 4.745 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@@H](c1ccoc1)[C@@](O)(CCN(C)C)c1ccccn1 1857646767 OUPMEZRPQBDLCV-ILBGXUMGSA-N 496.405 4.965 0 1 JJAF Oc1ccc([C@@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)cc(O)c2[C@@H]4[C@@H](O)c2ccc(O)cc2)cc1 2356432206 SVANWPYLWKKZSK-UNFRKHOWSA-N 470.477 4.659 0 1 JJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@H](CCO)C2)OC(C)=O)ccc1O 2356609510 CYSCTIIZVHQUBK-QYOMTGNWSA-N 464.599 4.556 0 1 JJAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CC[C@@H](C)CC(=O)CC[C@@H](CO)OC(C)=O 2356793858 KTROAEAAQRAPMQ-KDDRXCPHSA-N 452.632 4.837 0 1 JJAF CCc1nc2ccc(C(=O)Nc3ccc(C(=O)N(C)C)cc3)cn2c1N(C)CCCc1ccccc1 61908351 XCWKCHMJGUZOAP-UHFFFAOYSA-N 483.616 4.920 0 3 JJAF CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)Cc2ccccc2)c1 775194 RRFSZVJECTWVJN-HXUWFJFHSA-N 460.505 4.880 0 1 JJAF Cc1c(C(=O)Oc2ccc(Br)cc2)sc2ncn(Cc3ccccc3F)c(=O)c12 2919976 MQCMMXAEILXFMV-UHFFFAOYSA-N 473.323 4.936 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153904 VSOZMXRTXSLCOB-YQIFXUADSA-N 496.966 4.689 0 1 JJAF CCOCCn1cc(C(=O)CN2CCC(n3c(C)nc4cnccc43)CC2)c2c(Cl)cccc21 13776705 DMQDLJIUWGIRMN-UHFFFAOYSA-N 480.012 4.904 0 1 JJAF O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 14959395 OWZPGYIQPQJPLP-HOFKKMOUSA-N 480.052 4.755 0 1 JJAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccs3)CC(=O)N21 15954671 YQYMNEGZEXNHFT-ATIYNZHBSA-N 471.582 4.513 0 1 JJAF biogenic CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)CCc3ccc(OC)cc3)cc2)nc1 45211375 CDRDASLSVFKXOM-UHFFFAOYSA-N 475.633 4.865 0 1 JJAF CCNc1nc(N2CCN(C(=O)CCCCC3CCCCC3)CC2)nc2cc(OC)c(OC)cc12 82118425 DCYMJAHJBCCOGA-UHFFFAOYSA-N 483.657 4.868 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199585 JCCMILWSNFDAND-HUUORHFMSA-N 478.633 4.805 0 1 JJAF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F 82217160 ZMSVSTUKLMYGFW-KKSFZXQISA-N 462.525 4.932 0 1 JJAF Cc1cnc(CNCc2ccc(-c3ccc(C(=O)NCCc4ccccc4)c(F)c3)cc2)cn1 84739217 JUUNCSUHFPCSSV-UHFFFAOYSA-N 454.549 4.853 0 1 JJAF CN1C(=O)[C@@H](NC(=O)Nc2cc3c4ccccc4nc-3c[nH]2)N=C(c2ccccc2)c2ccccc21 101243617 SUJSQBYCMPEUIG-AREMUKBSSA-N 474.524 4.629 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104527356 AIEHRMYAGLRJLZ-MPKGFFMASA-N 466.666 4.758 0 1 JJAF CC(C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 169694673 FTQOCABQYQGKRJ-UHFFFAOYSA-N 478.981 4.643 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 206861707 VUQURPMCGGZVDF-GSHUGGBRSA-N 486.952 4.677 0 1 JJAF CC[C@@](c1ccc(C(F)(F)F)cc1)([C@@H](O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21 208052318 OFLUGYVSJQMIHS-AZUAARDMSA-N 491.482 4.596 0 1 JJAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H](CC(=O)O)c1ccc(Cl)s1 225104876 QVDKRFQCOBHRLE-SFHVURJKSA-N 493.025 4.666 0 1 JJAF COc1ccc(CN2CCCN(C)CC2)cc1OCC[C@H]1CCCCN1C(=O)/C=C/c1cccs1 253677987 KJXOULSDKGZLQA-IYNHSRRRSA-N 497.705 4.758 0 1 JJAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4cc(Cl)ccc4[C@H]3C2)CC1)c1ccccc1 253706639 SBWHRYGCOLHDTI-PIYXRGFCSA-N 486.081 4.915 0 1 JJAF Nc1ccc(-c2ccc3nc(-c4sccc4S(=O)(=O)NCc4cccs4)[nH]c3c2)cc1N 586946553 RJUCLUCGHHURSK-UHFFFAOYSA-N 481.628 4.663 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C)c(Cl)cc2[nH]1 586956574 OHHQOXWDGKXOMG-UHFFFAOYSA-N 453.951 4.952 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586988170 MLPHQNNGDZFUJI-YLJYHZDGSA-N 472.541 4.818 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc2c1 587007232 ORCHHLBBWCFNQH-UHFFFAOYSA-N 464.117 4.808 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(F)cc(Br)c3[nH]2)cc1 587041773 GCAUGNFFLAXPTR-INIZCTEOSA-N 450.333 4.751 0 1 JJAF O=c1cccc(-c2nc3cc(I)ccc3[nH]2)n1CCOc1ccccc1Cl 587063890 CAGUTLVCBAZOSX-UHFFFAOYSA-N 491.716 4.729 0 1 JJAF COC(=O)c1ccnc2[nH]c([C@@H]3C[C@H](Oc4ccc(F)c(Cl)c4)CN3C(=O)OC(C)(C)C)nc12 587141733 AYNDGZWHNJSBDQ-GUYCJALGSA-N 490.919 4.667 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Cl)c(Br)c2)CC(=O)c2cc(C)cc(N)c2O1 587378959 XRQGLJCYAAKCGX-FQEVSTJZSA-N 452.732 4.807 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CN1C(=O)c3c(sc4c3CCCC4)N/C1=C/Cl)O2 587415245 QSKFZZFNXMXHGC-ASDHTPKVSA-N 457.983 4.847 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607958 JLHORBDDTHASAC-HOFKKMOUSA-N 454.434 4.701 0 1 JJAF CCCCCCNC(=S)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587669807 KJXIQGUQSITVOY-UHFFFAOYSA-N 452.624 4.918 0 1 JJAF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1cccc(Cl)c1 587698136 HXEHHFQASPQSGS-WSVYEEACSA-N 478.749 4.836 0 1 JJAF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N(CC)CC 587739901 IBJNXJIUKFVKIA-IZHWHUGBSA-N 493.417 4.858 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccccc1C(N)=O 587751170 WRWLSTIJTFJLJI-BSEYFRJRSA-N 499.380 4.898 0 1 JJAF Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(N)cc4C3=O)ccc2N2CCCCC2)cc1 653803319 UHDAVHTYLOSRBF-UHFFFAOYSA-N 454.530 4.620 0 1 JJAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962637141 KKJQTOXILJCVAO-RBJSKKJNSA-N 458.627 4.553 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167185 DPHFFJQJROVMNI-VDDBONTHSA-N 488.934 4.938 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CC[C@@]1(C3)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179623 MMLKYLVONIJQKR-UGKGYDQZSA-N 464.871 4.832 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 963587852 XWHBJFGSLPHROO-UULLZXFKSA-N 469.541 4.909 0 1 JJAF COc1ccc([C@@]2(c3oc4ccccc4c3N)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1OC 963614574 XKFWALTWIOTOBQ-WVDZOPJMSA-N 474.557 4.876 0 1 JJAF COc1cc2c(cc1OC)[C@@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796744 TULMVWZUJTYSRC-SJALLCLDSA-N 456.542 4.706 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(F)cc2F)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863394 VLNJMZNFRKZSSY-DWXRJYCRSA-N 489.515 4.716 0 1 JJAF CC(C)(O)c1cccc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(N3CCOCC3)c2)c1 1772576327 KNPXQLVVTMDGKT-UHFFFAOYSA-N 458.484 4.970 0 1 JJAF CCCC1([C@H](O)c2cccc([C@@H]3[C@@H](O)CC(=O)[C@H]3Cc3cccc(OCC(=O)OC)c3)c2)CCC1 1772588468 VHEHTZLUALNHCY-CJLVWDJLSA-N 480.601 4.518 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 1857534016 ANERZRKYAVALKM-JQVVWYNYSA-N 460.854 4.649 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2[C@](O)(C(C)C)CC[C@]21C 2356613489 NUXKLJINNAOFAH-MHFBCCDSSA-N 456.579 4.949 0 1 JJAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=CCCCC[C@H](C)CC=C[C@H]3[C@@H]1O 2356717444 RLXFXMMCTJEPEZ-KUJNJRMSSA-N 463.618 4.665 0 1 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4296981 XFEJEBHUNWCVLW-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1 8604936 LVFVEXNRYGZFKO-UHFFFAOYSA-N 461.499 4.523 0 1 JJAF O=C1COc2ccc([C@H](CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1 13488449 UNJYQCNNMVPFQL-QFIPXVFZSA-N 483.490 4.550 0 1 JJAF CSCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832278 UTYLQSYFNJVLDL-UHFFFAOYSA-N 470.558 4.535 0 1 JJAF Cc1cc(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)ccc1Br 14961696 FEYCHMPYFOYUSY-IBGZPJMESA-N 451.368 4.953 0 1 JJAF O=C(O)Cc1ccc(OCC[C@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1 26402914 HXXLQYNPVZBERR-HSZRJFAPSA-N 451.906 4.730 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@H]3C[C@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O 26661163 ZCEXQVGRWXYTLW-RSXGOPAZSA-N 485.047 4.819 0 1 JJAF O[C@H](COc1cc(F)cc2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 26978607 VHHQYCSMTQAWIB-QFIPXVFZSA-N 463.549 4.565 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O 28528806 HJFONKSERLWIGE-XMMPIXPASA-N 492.553 4.740 0 1 JJAF CCCNCCN1CN(c2ccccc2)C2(CCN([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40914401 UYKIELXFWCAQSU-HHHXNRCGSA-N 474.693 4.940 0 1 JJAF CCCN(Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40918613 OQGAPUUSPDEYSK-OAQYLSRUSA-N 455.336 4.663 0 1 JJAF O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)c1 43060509 VZIOYZFIZGDCDE-UHFFFAOYSA-N 485.344 4.915 0 1 JJAF NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@H]1c1ccc(F)cc1 53298579 HZBFCVQTWRSCGU-HNNXBMFYSA-N 457.166 4.745 0 1 JJAF CC(=O)Nc1ccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OC2=O)cc1 71315884 KYKYFCWJDWVRBJ-QFIPXVFZSA-N 459.340 4.816 0 1 JJAF COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccc2F)cc1 71315916 LPIOZTNBMBOJGS-WIOPSUGQSA-N 492.591 4.540 0 1 JJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2ncc(C3=CCCCC3)cc2C1=O 95727663 AVFCLOVKAROERI-GOHWNWGWSA-N 481.612 4.530 0 1 JJAF Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1 96916324 SWUDPXGCVRTYPR-UHFFFAOYSA-N 462.535 4.504 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CC[C@](C)(CCCC(C)(C)O)O4)O2)cc(O)c1OC 96923992 ZMYCAMWWCDPOSK-PPHZAIPVSA-N 486.561 4.846 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CC[C@@]314 100829820 BUCQPZTYYWJXTA-GSDPDGKRSA-N 456.586 4.743 0 1 JJAF CC/C(Nc1ccc(CN2CCCCC2)cc1)=C1/C(=O)Nc2ccc(NS(=O)(=O)CC)cc21 103298314 NSJHAKLEQLNZNQ-GYHWCHFESA-N 468.623 4.619 0 1 JJAF CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1 118420644 OCSXPYWYWXVJMV-UHFFFAOYSA-N 465.571 4.733 0 1 JJAF COC(=O)c1ccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1 142263371 RKJJZXDWJFJEEZ-UHFFFAOYSA-N 498.514 4.638 0 1 JJAF O=C(N[C@@H](c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3cccc(N4CCOCC4)c3)c2c1 147951700 GMLXQUUAUXKYHG-SANMLTNESA-N 452.558 4.948 0 1 JJAF COCCN(C)[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 169703826 VRVUFZDYVKMACF-OYRHEFFESA-N 488.076 4.937 0 1 JJAF CC1(C)C=C[C@@H](O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 255206137 DKALRHWKFRNRFN-OKDYRWKFSA-N 486.693 4.587 0 1 JJAF Brc1cccc([C@H]2C[C@H](c3cccc(I)c3)N3NN=NC3=N2)c1 473247815 IKCFCMWWCSYJLG-HUUCEWRRSA-N 482.123 4.783 0 1 JJAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 586927777 XLXOTNLEWXYHBG-UHFFFAOYSA-N 475.286 4.563 0 1 JJAF Cc1cc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587062490 WFRJLKLVIDXOMS-UHFFFAOYSA-N 495.008 4.543 0 1 JJAF CC(C)CCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Br 587169281 AOEBGLVKGFKPPQ-UHFFFAOYSA-N 484.391 4.710 0 1 JJAF COc1ccc(Br)c(COc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2F)c1 587368791 WYMDUZLGDQTNCC-UHFFFAOYSA-N 472.270 4.592 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587510298 KGDLQUNUQRXEPJ-DWACAAAGSA-N 479.573 4.966 0 1 JJAF Cc1ccc([C@@]2(c3ccc(CC(=O)O)n3C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587580895 ZXVFCEHEIHUZPU-NAKRPHOHSA-N 469.493 4.572 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc3c(c2)OCO3)(C(F)F)N1 587723723 XIDPRUOILWRBNE-WVDJIFEKSA-N 456.258 4.585 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587765887 UVZQJONQQHXIOU-GTNSWQLSSA-N 461.335 4.740 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)N1 587767538 RMTXZBYLUFJSQW-WXTAPIANSA-N 495.440 4.929 0 1 JJAF CC(C)(C)Oc1cc(-c2ccccc2)c(O)n1-c1nn(-c2ncccn2)cc1Br 587940329 ONCZNVNORAWXEF-UHFFFAOYSA-N 454.328 4.765 0 1 JJAF CCOCCOc1ccc([C@@H]2NCCc3cnc4c(OC)cccc4c32)cc1Br 963051394 YOURGYKJLLNLLG-QFIPXVFZSA-N 457.368 4.656 0 1 JJAF CCOC(=O)CCC[C@]1(c2cccc(CN3CCCC3)c2)NCCc2cc3cccc(OC)c3nc21 963058449 OSJYTIRASAAOMJ-SSEXGKCCSA-N 487.644 4.962 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cc(F)cc(F)c1Br 963133628 BRYRGRJBQQEJHA-JSGCOSHPSA-N 475.311 4.520 0 1 JJAF O=C(N[C@@H]1C[C@H](c2cccc(CO)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1 1772605420 DGNDJPPKJOAWAC-NFBKMPQASA-N 479.479 4.913 0 1 JJAF CCN1C(=O)C(C)(C)c2cc3nc(-c4cc(C)c(=O)n(C)c4)n([C@@H](C)c4ccccc4)c3cc21 1772620082 AUGQZJPNOVKZEH-SFHVURJKSA-N 454.574 4.964 0 1 JJAF O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cccc(F)c5[nH]4)cn3)CC2)CC1 1857560967 LVXCTBHTIRUVQQ-SAABIXHNSA-N 452.530 4.783 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21 1857564948 HOCDYFTYPBFXML-BPXKWBHBSA-N 496.834 4.927 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]21 1857584596 QJJYVPRKXWLVCX-NBCNXNJRSA-N 460.854 4.649 0 1 JJAF CN(C)CCCCC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@H]3C2=O)cc1 1857651394 VKBWYLIYECVUJI-JWQCQUIFSA-N 474.580 4.601 0 1 JJAF CC1(C)CC[C@@]23CO[C@@]4(C=C[C@H]5[C@](C)(CC[C@H]6[C@@](C)(CO)[C@@H](O)CC[C@@]56C)[C@@H]4C[C@H]2O)[C@H]3C1 2356332117 BJSMUQGQPSXQSW-NXBDXHBKSA-N 458.683 4.711 0 1 JJAF CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356452606 WICPLUGATXMMSU-ZDXQCDESSA-N 490.627 4.885 0 1 JJAF CC=C[C@@H]1O[C@H]([C@H](O)C=CC=C(C)C[C@H](C)C=C(C)C=C[C@@H]2CC=CC(=O)O2)C[C@H](O)[C@@H]1C 2356575134 CAYGMWMWJUFODP-CKTQEZDFSA-N 456.623 4.981 0 1 JJAF CCC=CC[C@H](OC(C)=O)[C@@H](C=C[C@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 2356661793 PQQKAKFNGYAFMM-KMDXXIMOSA-N 468.587 4.598 0 1 JJAF CCCCCCN1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(OC)cc1 61923937 YPNRIIBBYDVVFB-ZONZVBGPSA-N 492.620 4.573 0 3 JJAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@@H](CO)Cc1ccccc1 774030 KACHVSOOMSWJRI-OAQYLSRUSA-N 472.541 4.749 0 1 JJAF CCn1c(C(=O)N2CCC[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21 8605015 XSSDSUNYWITEPW-OAQYLSRUSA-N 478.662 4.541 0 1 JJAF CCN(CC)CCN1C(=O)[C@](O)(c2ccc3ccccc3c2)c2cccc(Br)c21 13471146 VAQXBWKZPWFGHX-DEOSSOPVSA-N 453.380 4.527 0 1 JJAF C[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O 20211991 PIDKBQKDTLNYGR-MRXNPFEDSA-N 451.448 4.917 0 1 JJAF CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@@H](C)C(=O)NC(N)=O)CC1 26674967 QJPUVHWJHIBPQG-BZSNNMDCSA-N 471.642 4.926 0 1 JJAF CN(C)CCCCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1 28703527 MQQNODRQFDMVEW-UHFFFAOYSA-N 492.880 4.687 0 1 JJAF CN(Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 29040369 XICZPEZKZJUUPR-LJQANCHMSA-N 459.299 4.624 0 1 JJAF CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccccn1 29126032 XYQVLJGFPYRMDF-UHFFFAOYSA-N 496.398 4.669 0 1 JJAF CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C(C)C)CC2)c2ncccc2c1 59029100 YDNXGTGGTKAMFI-UHFFFAOYSA-N 461.672 4.529 0 1 JJAF Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O 68208881 QGQSUXJUUKXHMI-ISKFKSNPSA-N 496.696 4.812 0 1 JJAF CC(=O)Nc1ccc(-c2ccnc(NCC3CN(C(=O)c4c(Cl)cccc4Cl)C3)n2)cc1 95564099 DTVCSYNRPDBHIK-UHFFFAOYSA-N 470.360 4.593 0 1 JJAF CS(=O)(=O)c1ccc(-c2c(Br)nc(Br)n2-c2ccc(F)cc2F)cc1 95577374 LTCDOXANLHDZQV-UHFFFAOYSA-N 492.139 4.746 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@H]3C2)cc1 95877168 RFUZVCVZMIURGH-FCEKVYKBSA-N 489.591 4.958 0 1 JJAF O=C1C(O)=C(S(=O)(=O)c2ccccc2)[C@H](C2CCCCC2)N1c1ccc(-c2ccon2)cc1 96176833 SJQSLAWZIJUWHA-QFIPXVFZSA-N 464.543 4.881 0 1 JJAF CNC(=O)[C@]1(N)C[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1 101061827 OHDQKQGDHONPAR-IFZYUDKTSA-N 474.445 4.977 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccc(F)cc2)cc1Cl 103172518 XDHZKZAWLSMFSX-FQEVSTJZSA-N 460.962 4.860 0 1 JJAF CCOc1nc2ccc([C@@](O)(c3cncs3)c3cncn3C)cc2cc1Cc1ccc(OC)cc1 147473533 VZNCGBQJXQQBTL-MHZLTWQESA-N 486.597 4.707 0 1 JJAF CN1CCC(c2ccc3[nH]c(C(=O)c4cnn(-c5ccc6[nH]c(C(F)F)nc6c5)c4N)cc3c2)CC1 149914485 MHVVNNKZAOUIQX-UHFFFAOYSA-N 489.530 4.790 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCC(F)CC4)cc3)oc2c1 168871971 JFEPSLUISUHLTI-KRWDZBQOSA-N 464.541 4.558 0 1 JJAF CC(=O)O[C@@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257437993 HQJSCXYJQVACQR-BUAQUIMWSA-N 473.698 4.908 0 1 JJAF endogenous,in-man C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 261145794 NUUCRVJEHQBAKP-MDYCOPNJSA-N 491.669 4.860 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccsc2)C1 299877839 HYOZWQGZKFNMFM-QWFCFKBJSA-N 475.998 4.619 0 1 JJAF Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12 473168100 KFUPFXKVTHKTDP-UHFFFAOYSA-N 494.382 4.717 0 1 JJAF Cc1c(Br)ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586944111 KYDQUVJMAUTJQE-UHFFFAOYSA-N 476.421 4.883 0 1 JJAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2cc1F 586969024 RXGCBOJADUPZBX-ZIAGYGMSSA-N 453.543 4.560 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1 587354753 VPPNGONQSKMXQP-AOYPEHQESA-N 450.462 4.968 0 1 JJAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cn1nc(C)c(Br)c1C 587376009 GMIUWDCEKIUZJM-NRFANRHFSA-N 470.367 4.916 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(CSc3nncn3C)c1)CC2=O 587490444 GKBQOCCTLDUAPW-XMMPIXPASA-N 453.564 4.655 0 1 JJAF COc1ccc2c(c1Br)CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548716 VIOWZDRQYKXOHB-AUSIDOKSSA-N 453.288 4.967 0 1 JJAF CS(=O)(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622142 BGHPQXCPLUARMZ-UHFFFAOYSA-N 458.259 4.896 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587717503 XEPVCSIVECMFOA-GJEGPGMTSA-N 463.656 4.990 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)ccc2N2C[C@H](C)O[C@H](C)C2)N1 587734170 TXVOTUACFUWNSR-PMCKQCSYSA-N 451.355 4.965 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(I)ccc32)N1 587734189 QTGIQIDACFGCDA-XTZNXHDOSA-N 472.139 4.917 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587791272 KUVADTXFVDSERE-OQHVVPOVSA-N 459.403 4.663 0 1 JJAF O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(Nc2nncs2)cc1 653739102 RTVBOLBOASJMTD-UHFFFAOYSA-N 477.615 4.883 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CCCc4ccc(Br)cc43)N12 962668720 PSTCAVAEBFBOAQ-BJKOFHAPSA-N 451.364 4.676 0 1 JJAF Cc1c([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccn2c1C(=O)c1ccccc1 963216803 AJKZJWJHZCEBDU-ZEQKJWHPSA-N 461.521 4.715 0 1 JJAF Cc1cccc([C@@]2(c3ccc(CN4CCCCC4)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963523337 HERDLVWSDZZMPH-BHBYDHKZSA-N 470.613 4.886 0 1 JJAF CCNC(=O)COc1ccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1OCC 963817156 KNASMBUOHVCRKP-LJAQVGFWSA-N 499.611 4.896 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C(=O)Nc2c(C(F)(F)F)cccc21 963842035 UVOCKYRZANTJFF-MYYSRTQBSA-N 490.478 4.846 0 1 JJAF NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(-c3nccs3)cc2)C1 1911572069 KMXFISMMVQHBPO-RUZDIDTESA-N 483.637 4.982 0 1 JJAF CC(=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356410146 CEXMUXAEKDKLDQ-ZLTPMUSTSA-N 460.699 4.979 0 1 JJAF C[C@]12CC[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)[C@](C)(CO)[C@H]1CC[C@H]1OC(=O)C[C@H]12 2356833790 KKCVVDIZEVJPGV-CHPFXJTMSA-N 455.473 4.763 0 1 JJAF O=c1c2sccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(F)cc1 2908855 MLTPBXBYPUGODW-UHFFFAOYSA-N 470.938 4.540 0 3 JJAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccc(NC(C)=O)cc3)on2)c(C)c1 61906630 LKAQQQOVLPRNTN-QHCPKHFHSA-N 476.533 4.570 0 3 JJAF COc1ccc(CCN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N(C)C)cc32)cc1OC 789699 JONFJYSVJSVUBU-JOCHJYFZSA-N 452.595 4.764 0 1 JJAF CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccco3)cnn2-c2ccc(F)cc2)CC1 8597213 PDJFKUSKDCCEPB-UHFFFAOYSA-N 468.529 4.649 0 1 JJAF COc1ccc(C(=O)N2CCC[C@@H](c3nc(SCc4ccccn4)ncc3C)C2)cc1F 11996235 CTIJZLNUKNZUGP-GOSISDBHSA-N 452.555 4.640 0 1 JJAF CCCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13833918 HNVFKNSAAWSQJP-UHFFFAOYSA-N 484.482 4.924 0 1 JJAF C#C[C@H](O)CCCCCCCCC#C[C@@H](O)CC[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C 14769204 UDCALBBVQCJVFB-GCXHJFECSA-N 470.694 4.725 0 1 JJAF biogenic CC(C)(C)N(CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1)Cc1ccco1 20581224 AHOOUMUBRDADLK-UHFFFAOYSA-N 477.530 4.594 0 1 JJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1CCc2cc(O)ccc2C1 35833811 WXGDFQBKLWJZDU-SHJHSYIFSA-N 464.650 4.643 0 1 JJAF CNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3cc(OC)cc(OC)c3Cl)cc2)c1 40872632 CYFVGKHVUSWPFE-UHFFFAOYSA-N 499.976 4.830 0 1 JJAF CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCOCC2)cc1 49807991 OQTSHPVMHAJJLG-UHFFFAOYSA-N 494.679 4.661 0 1 JJAF CN1CCN(CC(=O)Nc2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3C)cc2)CC1 58602841 IWZKMTFEOOPLLD-UHFFFAOYSA-N 465.601 4.607 0 1 JJAF COc1cc(-c2ccc3c(c2)Nc2cc(OCCCCO)c(OC)cc2NC3=O)ccc1O 63540158 IWYYSOJWYLZKLK-UHFFFAOYSA-N 450.491 4.537 0 1 JJAF CN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(F)cc23)C1 72177915 UMWQNIMLZZFCAD-UHFFFAOYSA-N 469.763 4.675 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCc3ccco3)co2)cc1 82088082 BMRWZFXVQIWVFC-HSZRJFAPSA-N 465.550 4.815 0 1 JJAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCCC(C)(C)C)c3cc(OC)c(OC)cc3n2)C1 82129628 VCZUBIRDHDVCHX-GOSISDBHSA-N 471.646 4.580 0 1 JJAF CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 82149468 MACDNKLDMKLWQK-UHFFFAOYSA-N 483.421 4.959 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2C[C@@H]2CCCO2)cc1 82181159 QRXHXBPXCPBYOH-FQEVSTJZSA-N 477.952 4.724 0 1 JJAF Cc1nc(N2CCC(N3CCOCC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12 84617827 CXIJRPMGXAAZGG-RUDMXATFSA-N 492.023 4.545 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95692295 ZYUAJIZJWFLNII-NOMHHCBYSA-N 499.696 4.812 0 1 JJAF CCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@H](CCO)N(C(=O)CC1CC1)C2 95868346 UCWGLTYNVMOYCJ-VWLOTQADSA-N 487.575 4.870 0 1 JJAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C=O)c3nc-2c1O)C(=O)C(F)(F)F 100729432 KDXPYRURPGRVJT-NRFANRHFSA-N 497.473 4.598 0 1 JJAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@H]2c2cccc3cc(OC)ccc23)c1 103191380 QVGMPXHQKMJSJC-QFIPXVFZSA-N 487.375 4.539 0 1 JJAF O[C@@H](COc1ccc(Br)cc1)CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 103282206 RZBBKMIGRRDXRM-QGZVFWFLSA-N 474.317 4.751 0 1 JJAF O=C(Nc1ccc(Br)cn1)Nc1cccc2c1[C@@H]1CC3(CCN1C2=O)SCCS3 118086635 YFBPJXQVRNKDME-HNNXBMFYSA-N 491.436 4.955 0 1 JJAF FC(F)(F)[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1 140521690 HMXNJXIHQSSEJY-HXUWFJFHSA-N 482.514 4.574 0 1 JJAF C[C@@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@H](c2ccc(C(=N)NO)cc2)Oc2ccccc21 169317966 KXHZDNSGEHMLAL-FHAGJXEFSA-N 464.610 4.891 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)s1 169696063 IHZDDHUPFPGNLX-ZEQRLZLVSA-N 488.609 4.924 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 195397315 ZZXDGUCALLRAKZ-KKUQBAQOSA-N 488.613 4.554 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 254133655 WJHQHAFOOMOTBJ-GEMICVJWSA-N 484.589 4.727 0 1 JJAF O=C(Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCCC4)C=C[C@@H]23)cc1)NC1CCCCC1 299833684 ICYNJWIBQVTAKQ-FTJBHMTQSA-N 490.652 4.934 0 1 JJAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 299879689 LCCJAQQCXJHBLP-LCPLJVAKSA-N 451.441 4.722 0 1 JJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3c(Br)cnc(Br)c3[nH]2)cs1 587014802 ZHDKLZSTZRCPES-UHFFFAOYSA-N 489.193 4.631 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)cc12 587037618 KWEOMTKMLPEPGI-QMMMGPOBSA-N 457.865 4.863 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 587041157 DIHBOKSIBOEVLC-AWEZNQCLSA-N 468.323 4.890 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)c(O)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240061 QDEFQPLUXSNZBG-KAJFERSBSA-N 466.376 4.586 0 1 JJAF O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)c1c(CO)oc2cc(Br)cnc12 587277088 ZGBARYPWTTZDDN-UHFFFAOYSA-N 466.213 4.518 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(OC(F)(F)F)cccc32)[C@H]1c1ccc(F)cc1 587326101 AFMSLGISCWGMOZ-PGRDOPGGSA-N 459.351 4.636 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F 587330372 HBDKCWNKPALCRB-ILBGXUMGSA-N 454.425 4.798 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587344955 OHFFZXBVYDFSMO-KSCKTEMCSA-N 472.516 4.953 0 1 JJAF COc1cc(OC)c(OC)cc1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354005 SOTPVJSXIPPYRK-RSXGOPAZSA-N 452.478 4.917 0 1 JJAF COc1cc(C2=C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc3O2)cc(OC)c1OC 587410567 YHSUCJZKYUAMAL-HHHXNRCGSA-N 459.498 4.897 0 1 JJAF C[C@@]1(CCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581073 FYZMMPVYCVBUHC-CUNXSJBXSA-N 457.482 4.579 0 1 JJAF C[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583293 RIMHXFPVHRAMCM-KLNWILNISA-N 459.498 4.914 0 1 JJAF COc1cc(Br)cc(OC)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679359 MZZUBHGYVVCOHH-YYSFKGJASA-N 459.153 4.992 0 1 JJAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Cl)ccc21 587697922 NDQKSOLLSLMVTI-FIKIJFGZSA-N 465.750 4.828 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)OC=C2OCc2ccccc2F)N1 587730169 WXLKYTLQDQYJFX-AMXDTQDGSA-N 478.289 4.514 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(F)c(F)cc12 587731838 LGBKMDIYQWHOMA-STFLBKPXSA-N 479.296 4.595 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1ccccc12 587835000 SZWJMTPFUVSRFM-IKGTYDGASA-N 468.322 4.774 0 1 JJAF CSc1ccc([C@]2(c3[nH]c(O)nc3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587848809 YCESKNGCLAPCCK-MQJDWESPSA-N 462.388 4.873 0 1 JJAF COP(=O)(C[C@]1(COc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21)OC 587849096 JNECSSCPRAAEEX-VLIAUNLRSA-N 472.291 4.883 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)NC2CCCC2)cn1 587859673 KRWPELORTIOYQM-UHFFFAOYSA-N 481.405 4.861 0 1 JJAF N[C@@H](Cc1ccc2cccc(O)c2c1)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21 653708032 NOSNXRLWJBVCAZ-AHKZPQOWSA-N 451.570 4.679 0 1 JJAF CC(C)CC[C@@]1(c2ccc(C3OCCO3)s2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635937 KXXDQLZFWTWUHE-HTAPYJJXSA-N 485.524 4.971 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2ccc(Cl)cc2)([C@@H](O)c2ccccc2)N1 962645106 UMUNGTZDITVTNT-QNWVGRARSA-N 477.866 4.815 0 1 JJAF O=S(=O)(c1ccc(F)cc1)c1ncccc1[C@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962714903 UDJNHXPDWDDUQH-GAJHUEQPSA-N 472.582 4.646 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)c2ccc(F)cc2C[C@H]2CCCN21 963103661 NWZTTWDNURXNST-HXOBKFHXSA-N 450.337 4.919 0 1 JJAF COc1ccc(-c2nc([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)co2)cc1 963193247 ZGXZPEPHMYQDPH-KBXCAEBGSA-N 452.816 4.711 0 1 JJAF O=[S@](CCN1CCN(Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1 1772615160 UFOLWFSCVHQKSA-JGCGQSQUSA-N 454.586 4.621 0 1 JJAF CO[C@@]12CC[C@]3(C[C@@]1(C)[C@@H](O)c1ccccc1)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 1772634300 KRIYYCXLEZZCFO-KHRRJGGGSA-N 487.640 4.740 0 1 JJAF C[C@@]1(c2ccc(/C=C/c3nnc(CO)o3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1 1772643233 JAWIDLAPCJNQSQ-FMNKGWFWSA-N 457.505 4.903 0 1 JJAF COc1c(-c2ccc(O)cc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 1857561359 JLHDSDFEUSQXHG-UHFFFAOYSA-N 467.474 4.859 0 1 JJAF CN(C)[C@H]1CCN(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1 1857569501 PUYAVUFSDFVGJW-INIZCTEOSA-N 450.961 4.584 0 1 JJAF Cc1cccc(C)c1NC(=O)[C@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 199206978 NTYCLSBXPOQGMB-HHHXNRCGSA-N 453.542 4.928 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccc(OC)c(OC)c1)CC1(CCCCC1)O2 789725 KVUNQDYVPZPZQZ-VWNXMTODSA-N 496.648 4.563 0 1 JJAF O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21 3870441 CKFAWHBPSZAYLS-ZEQRLZLVSA-N 466.670 4.818 0 1 JJAF in-vivo Cc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C 12024335 HNTRCYLBVFIOEX-UHFFFAOYSA-N 457.618 4.577 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1Cc1ccccc1 15953885 JYYNMCKZCHIFIR-ZEQKJWHPSA-N 455.945 4.706 0 1 JJAF biogenic Brc1ccc(-c2nc3c(N4C[C@@H]5[C@H](CCN5Cc5ccccc5)C4)ncnc3o2)cc1 28111023 VILQCBMPUVUHPY-UYAOXDASSA-N 476.378 4.758 0 1 JJAF Cc1cc(N2C[C@H](C)N[C@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28570890 GUFUIBGYQAWOSU-CALCHBBNSA-N 488.510 4.646 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H](C)CC[C@@]2(C)C(=O)CCC[C@@H]12)OC(C)=O 29399443 CFAQHNXFFGIQEX-FJGXQGIDSA-N 450.572 4.522 0 1 JJAF CCOC(=O)C1=C(C)N=C(/C=C(\O)OCC)[C@@H](C(=O)OCC)[C@H]1c1ccccc1C(F)(F)F 29399556 BIYIYMPEVICJBW-ZUGOVCDKSA-N 469.456 4.696 0 1 JJAF CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)[C@@H](CC[C@]23C)C(C)(C)[C@H](O)C[C@H]4O)O1 44417100 ZDMWPLUKUXQVLI-QXTFULOPSA-N 492.741 4.683 0 1 JJAF CCCCOC(=O)COC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 82075094 MFUBOKUKIVWPPF-UHFFFAOYSA-N 497.573 4.700 0 1 JJAF CCOc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccccc3)n2)cc1OC 82133475 SDDKPETXJAESIG-UHFFFAOYSA-N 460.578 4.832 0 1 JJAF O=C1CCCN1CCCn1c(C2CCCCC2)nc2c(NCc3ccc(F)cc3)ncnc21 82185718 FFJSHEZLGUPHFH-UHFFFAOYSA-N 450.562 4.638 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1 95920980 ZAOJHZGIRKVCBH-FQEVSTJZSA-N 476.360 4.787 0 1 JJAF in-vitro Cc1cccc(C)c1-c1ccc2nc(Nc3ccc(=O)n(CCCN4CCCC4)c3)nnc2c1 96167758 HHQKPBHEOJHIBK-UHFFFAOYSA-N 454.578 4.700 0 1 JJAF CC(C)c1n[nH]c2c1[C@H](c1ccccc1OCC(=O)CN)N(c1ccc(-c3ccsc3)cc1)C2=O 96177059 ABKVXPCHJJKFKT-SANMLTNESA-N 486.597 4.918 0 1 JJAF COc1ccc(S(=O)(=O)[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 103097224 HSJZHEYXOWMKGG-YRWFTTLQSA-N 468.497 4.715 0 1 JJAF Cc1cc(F)ccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O 103292973 RPMAWYCVLRVCJQ-UHFFFAOYSA-N 462.521 4.712 0 1 JJAF Cc1ccnc(-c2nc3ncccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1 118092072 HVXJIWSXBPWKJU-UHFFFAOYSA-N 466.589 4.970 0 1 JJAF COc1ccccc1[C@@H]1c2c(C(C)(C)COC(C)=O)n[nH]c2C(=O)N1c1ccc(SC)cc1 169696775 SQFAVZAQOVRYFZ-JOCHJYFZSA-N 465.575 4.731 0 1 JJAF CN1CCN(C(=O)c2c(F)cccc2Cl)c2ccc(-c3cc(C(N)=O)ccc3Cl)cc21 211156792 JJPUDJUOPWOGSQ-UHFFFAOYSA-N 458.320 4.995 0 1 JJAF Cc1cc(N2C(=O)c3c(c(C(F)(F)F)nn3C3CC3)[C@@H]2c2ccc(Cl)cc2)cn(C)c1=O 220443439 STSKCRDOTKSTPF-KRWDZBQOSA-N 462.859 4.647 0 1 JJAF CO[C@H](C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cc(F)c(-c3ccc(C)nc3)cc2F)n1 221919656 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CC(=O)Nc1cccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587340272 UTMKZDFWYGLFKA-RKPNPULCSA-N 460.505 4.819 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(I)ccc12 587572798 WVDUNUXFIDQBJL-SIKLNZKXSA-N 470.262 4.800 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)c1ccncc1 587585653 GHEYHCYGISPGMO-JYFHCDHNSA-N 469.449 4.718 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587588857 SNWIWZZVZSNJDY-WXVAWEFUSA-N 495.491 4.822 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 587667100 XYWQYOJBYAOKMP-UHFFFAOYSA-N 494.661 4.641 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)(c2cncnc2)N1 587685009 XDOUUTNJSJXDAL-ODXCJYRJSA-N 477.175 4.967 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2[C@@H](Cc2ccccc2)C(=O)O)N1 587758843 YJRYOSFIWFYQLR-JQOQJDEVSA-N 457.343 4.882 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 587868086 GIHUEUITJHWXPH-SFHVURJKSA-N 490.482 4.749 0 1 JJAF 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JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cc(N)c(N)cc2[nH]1 587141974 HACVJSYIAVWHNX-BUXKBTBVSA-N 461.925 4.649 0 1 JJAF COc1cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)ccc1OCC(=O)NC(C)C 587221783 JOMQWHFNIOLZPK-UHFFFAOYSA-N 457.836 4.694 0 1 JJAF NC(=O)Nc1cccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587242620 WBIZTUJIGDQXRE-UHFFFAOYSA-N 475.452 4.540 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cc(Br)c(Br)cc21 587457459 HVZKMECIQSRSQK-IBGZPJMESA-N 481.140 4.683 0 1 JJAF CN1CCN(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2Br)CC1 587502360 KTHBIZRFPZIBTL-QHCPKHFHSA-N 455.396 4.786 0 1 JJAF COc1cc(Br)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCC(=O)O 587502506 LGYMPDGSZRYQMU-GOSISDBHSA-N 461.308 4.506 0 1 JJAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601072 QJVIHDIMUMJOAY-SVEHJYQDSA-N 496.471 4.570 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587720979 UVXSDRZFFVVTAS-APBUJDDRSA-N 489.154 4.831 0 1 JJAF COc1ccccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(C)cc1 653884637 LSFFPQYHEMOPTD-UHFFFAOYSA-N 489.391 4.600 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2ccc(Cl)cc2)([C@H](O)c2ccccc2)N1 962645108 UMUNGTZDITVTNT-XJUOHMSHSA-N 477.866 4.815 0 1 JJAF CCOC(=O)[C@H](Oc1ccc(OC)cc1)[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957903 PXAHRNWPBIWRDP-UPVQGACJSA-N 493.522 4.591 0 1 JJAF COc1ccc(OC)c([C@]2(c3ccc(Cl)nc3)NCCc3cnc4c(OC)cccc4c32)c1 963030971 GNIQIMAZJWPEMS-SANMLTNESA-N 461.949 4.747 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963216891 AQVUPQUQAURETB-DHLKQENFSA-N 497.389 4.573 0 1 JJAF CN1CCc2cn(C)nc2[C@@]1(c1cc(Cl)ccc1Cl)c1ccccc1CN1CC=CC1 963954892 MXCUXVXZVTVNJZ-VWLOTQADSA-N 453.417 4.879 0 1 JJAF CCO[P@@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(OC)cc21 1772576577 GUJNKNDNLYIBRO-OGPYBGEISA-N 477.542 4.689 0 1 JJAF O=[S@@](CCN1CCN(Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1 1772615161 UFOLWFSCVHQKSA-YTTGMZPUSA-N 454.586 4.621 0 1 JJAF CCO[C@H](Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12)C(F)(F)F 1772648181 RIOULVCMYYGLQB-LJQANCHMSA-N 469.489 4.740 0 1 JJAF O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(NC[C@@H]3CCNC3)c(F)cc2c1=O 1857565379 OZHZTYXGXJDIGE-LJQANCHMSA-N 471.532 4.576 0 1 JJAF COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CC(=O)O)cc1 1857576260 YRUAZZGWLPFYLO-UHFFFAOYSA-N 452.526 4.934 0 1 JJAF O=C1[C@H]2C[C@@H](CN2Cc2ccc(OC(F)(F)F)cc2)Oc2ccccc2N1Cc1cccnc1 2356302398 UMXLBEFUICARPS-RBBKRZOGSA-N 469.463 4.549 0 1 JJAF CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]2c2ccoc2)[C@@]2(C)[C@@H]1[C@]13CC(=O)C[C@H]1OC(C)(C)[C@H]3C[C@H]2O 2356467869 HNACKUBOHOKAMO-SLQIIUPLSA-N 468.590 4.565 0 1 JJAF COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@]32O)C1 2356539167 FJZMHTUXQXEAPK-AZRFLDLRSA-N 490.681 4.716 0 1 JJAF CC1=C[C@H](CNC(=O)CC2(CC(=O)O)CCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356632745 QRCDOYVPNIBFPM-HBMCJLEFSA-N 466.626 4.896 0 1 JJAF CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(CCCOC)=C3C2)c1 2356868335 XALNRWYALIBVNK-QFIPXVFZSA-N 470.610 4.526 0 1 JJAF C[C@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 61923289 ZKQPHIQFRFSORO-YVEFUNNKSA-N 466.173 4.839 0 3 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)c1 767514 SJDVGNXIXKLARW-IGKIAQTJSA-N 474.557 4.553 0 1 JJAF C[C@@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccco1 4125095 RCCCQSSXDBNDGQ-TZYHBYERSA-N 451.272 4.817 0 1 JJAF O=S(=O)(Nc1ccc2c(ccn2CCCN2CCCCC2)c1)c1c(Cl)nc2sccn12 13611688 FGBNGCFMRUCMAW-UHFFFAOYSA-N 478.043 4.681 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccccc1 15958468 NGKJHXYXCSJQPB-VHBRUUQWSA-N 450.575 4.676 0 1 JJAF biogenic COc1ccc(/C=C/C(=O)O[C@H]2CCC[C@@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC 27559103 LWJOJAILSAAULD-NUIOUTBVSA-N 496.556 4.845 0 1 JJAF CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(Cl)cc4Cl)s3)C2)C1 28463276 ICTKGEBMSWRASM-SJORKVTESA-N 495.476 4.624 0 1 JJAF CC[C@H](C)c1ncc(CCC(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28568115 APJPJJBRRATHFI-LBPRGKRZSA-N 452.395 4.804 0 1 JJAF Cc1cc(C(=O)N(C)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 29464989 NOGQTOFLBRZTMI-UHFFFAOYSA-N 450.542 4.656 0 1 JJAF COC(=O)[C@](CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C 40394446 SGHMOVIPJAPWBW-MHZLTWQESA-N 451.611 4.983 0 1 JJAF Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CC[C@]314 40449677 BUCQPZTYYWJXTA-HYJYBNJOSA-N 456.586 4.743 0 1 JJAF O[C@@H](CO[C@H](c1ccccc1)c1cccc2ccccc12)CN1CCN(c2ccccn2)CC1 49089001 RGLVMZCURNVYNU-VAVYLYDRSA-N 453.586 4.524 0 1 JJAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)C2CCCCC2)nn1 70463212 XZWHYFHSWDMILV-SBUREZEXSA-N 470.511 4.968 0 1 JJAF CC[C@H](c1nc2sccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72119799 DNQXAMSJBTVZOF-HSZRJFAPSA-N 474.630 4.757 0 1 JJAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)CCCCN4[C@H]3CO)cc2)c1 95873711 YRONVPSRGAJUBK-XQFUHLNNSA-N 490.669 4.584 0 1 JJAF CC[C@H](COc1ccc2oc3ccccc3c2c1)NCCC(=O)N(CC(N)=O)Cc1ccc(C)cc1 96913759 WZVPTRKOIHFWER-JOCHJYFZSA-N 487.600 4.546 0 1 JJAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4cc(Cl)ccc4[C@H]3C2)CC1)c1ccccc1 100846111 SBWHRYGCOLHDTI-APTYZTEPSA-N 486.081 4.915 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCCCC4)cc3)oc2c1 139357778 WAASEPTWAUSUFZ-IBGZPJMESA-N 460.578 5.000 0 1 JJAF Cc1nccn1CC(=O)N(c1ccc(NC(=O)C(C)C)cc1)[C@H](C(=O)NC(C)(C)C)c1ccsc1 140326627 ZLFUOUXACAYOAW-QHCPKHFHSA-N 495.649 4.537 0 1 JJAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC[C@H](CN2CCCC2)C1 144208152 YNNBQFFYVKBUFU-HXUWFJFHSA-N 481.604 4.712 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1F)CC2 144299875 YAHMDMWSETYIKB-UHFFFAOYSA-N 480.511 4.926 0 1 JJAF CN1CCC(Oc2ccc3c(c2)CN(C(=O)Nc2ccc(-c4n[nH]c(=O)c5ccccc45)cc2)C3)CC1 165914306 SECVORPAKLVROH-UHFFFAOYSA-N 495.583 4.611 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C3=NCCS3)cc2)[C@@H]1c1ccccc1OC(C)C 169696099 DUACVKBUNMEQDX-DNQXCXABSA-N 478.614 4.856 0 1 JJAF O=C(N[C@H]1CCCCN(CCCc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205036054 JBGVLSLGMIGHKJ-DEOSSOPVSA-N 453.590 4.842 0 1 JJAF CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](O)O1 255219691 IKJQENAHDRKFKL-BJPWRICSSA-N 490.725 4.808 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299875919 DTCMLPQCSXICLL-YUXJLSHCSA-N 460.574 4.854 0 1 JJAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Br)c(F)c(F)c2[nH]1 586952466 DPZOKUOEHMPJIE-UHFFFAOYSA-N 471.308 4.528 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc5nc(C(F)(F)F)[nH]c5c4)[nH]c3c2)cc1 587120669 SCKXGRFLYIQIAG-UHFFFAOYSA-N 487.463 4.934 0 1 JJAF Fc1cc(F)c2[nH]c(-c3cc(I)ccc3I)nc2c1 587178819 LYWREILKMPWMPS-UHFFFAOYSA-N 482.009 4.717 0 1 JJAF O=C1c2ccc(O)cc2OC(c2ccc(O)cc2O)(c2ccc(O)cc2O)[C@H]1c1ccc(F)cc1 587347832 BYCKCRLTEQHENE-VWLOTQADSA-N 474.440 4.656 0 1 JJAF CC(=O)Nc1sc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1C(=O)O 587371206 BKQOBCATSQAKTK-CYFREDJKSA-N 469.490 4.832 0 1 JJAF CCN(CC)c1ccc([C@@]2(c3ccccc3C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1 587387678 RRSVZLBQVCVHMU-MHZLTWQESA-N 460.530 4.736 0 1 JJAF CCN(CC)CCNc1ccc2ncn3c2c1[C@]1(CC(=O)c2cc(C)cc(N)c2O1)c1cc(O)ccc1-3 587394626 JEJUMLLCAMVEIE-LJAQVGFWSA-N 497.599 4.598 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc3cc(O)ccc3C1=O)O2 587407450 IKILCXBWIKQSHH-IDOVBLGQSA-N 471.509 4.599 0 1 JJAF COc1cc2c3c(c1)O[C@@](C(=O)N1CCCc4ccccc41)(c1cn(C)c4ccccc14)[C@@H](C2)C3=O 587430641 KHTLEJNIPWRXLM-SMSORMJASA-N 478.548 4.809 0 1 JJAF CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)([C@H](C)n1cc(C(F)(F)F)ccc1=O)CC2=O 587464058 HNZDAIZQSGIKBW-PUEKMJQESA-N 464.484 4.566 0 1 JJAF COC(=O)Cc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1OC2 587607581 IBPLZYFKPSVRCE-POURPWNDSA-N 494.499 4.906 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)c(F)c2)N1 587740486 XFEFHNVCVFIYNC-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587762604 UBTUIZJTDNQCIJ-QMTYFTJSSA-N 491.360 4.844 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OC)c(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805626 GSWNKXAFLWKLDP-PEBXRYMYSA-N 450.348 4.636 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1 587843411 ZKWHHUVCKILHBN-MWTRTKDXSA-N 495.458 4.951 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(-c2nc(CCOC)no2)cn1 587865909 OUSYAPLRWNDNDV-UHFFFAOYSA-N 459.428 4.591 0 1 JJAF COc1ccc([C@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587935832 JNDMLPZOMUWPOB-RCDICMHDSA-N 471.966 4.863 0 1 JJAF C[C@H]1CCc2cc(C(=O)N(C)Cc3cc4cc(F)ccc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O 653663549 WBZWNTJAWZVNCI-INIZCTEOSA-N 487.531 4.972 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(C1=COCCO1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673049 GAPKUROJROFSMI-HSZRJFAPSA-N 463.452 4.525 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(c1ccc(Cl)nc1)N2C(=O)OC(C)(C)C 962707782 KUDCZKBTPXIYBN-DNQXCXABSA-N 460.933 4.789 0 1 JJAF COc1cccc(C2=C[C@@]3(N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c3cc(O)ccc3O2)c1 962760467 FDGISCNRYBFWPS-BWKNWUBXSA-N 467.443 4.724 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cccc(Br)c2Br)N1 962962853 HUBFQXKCBLYVSK-ABAIWWIYSA-N 481.518 4.832 0 1 JJAF COc1cccc2cc3c(nc12)[C@](C)(c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)NCC3 963055681 JPLAWHRYUNNOPJ-SANMLTNESA-N 494.517 4.930 0 1 JJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@]2(c1ccc(I)cc1)c1ncco1 963112249 XEWIVUABTJBASW-NQIIRXRSSA-N 460.290 4.731 0 1 JJAF COc1cccc([C@@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1OC 963841139 ICYRPDRHBOMABA-WXTAPIANSA-N 455.551 4.912 0 1 JJAF O=C(NCCNc1ccccn1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772577906 BFMOLTYNWZTRKD-UHFFFAOYSA-N 453.424 4.678 0 1 JJAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ccc3cnccc3c2)n1 1772610584 ZMXCKSLCBWSLAO-GOSISDBHSA-N 490.567 4.952 0 1 JJAF O=C(NC[C@@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12 1772648718 MOIAIVHWYHJNIE-ROUUACIJSA-N 469.416 4.730 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 1857534015 ANERZRKYAVALKM-IPJJNNNSSA-N 460.854 4.649 0 1 JJAF O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)c(F)c(O)c1F 1857541526 SROQLMXCVHODOP-UHFFFAOYSA-N 453.463 4.673 0 1 JJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CNC(=S)NC1CCCCC1 1857632226 YIZGVDNOOURMJZ-ACEZCWTCSA-N 462.744 4.918 0 1 JJAF COc1ccc(/C=C2/SC(=O)N(Cc3nc4ccccc4c(=O)n3-c3ccccc3)C2=O)cc1 1857656168 FNFFQBVZOZLFSJ-PXLXIMEGSA-N 469.522 4.631 0 1 JJAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@H]2[C@H]1O 2356312668 CPVUBIQCNQMZQQ-NKSSLANRSA-N 487.641 4.574 0 1 JJAF COC=C(C(=O)OC)C(C)=CC=Cc1ccc2c(c1)O[C@@]1(CO2)O[C@@H](C=C(C)C)OC1(C)C 2356703264 UKZBFRLDRGPOEJ-OZXSUGGESA-N 456.535 4.935 0 1 JJAF CC(C)c1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccc5c(c4)OCO5)no3)C2)cc1 61908263 FEOYUCWLDPEHMW-IBGZPJMESA-N 461.518 4.799 0 3 JJAF C[C@@H](NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1cccc2ccccc12 61936081 FSGOJWHSONTIFQ-HXUWFJFHSA-N 456.546 4.886 0 3 JJAF COc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1 12030483 HXDKEKUVARVYFW-UHFFFAOYSA-N 459.590 4.528 0 1 JJAF CCC(=O)NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(OC)c1 12247710 CMJLFHDACUDQNY-UHFFFAOYSA-N 450.486 4.613 0 1 JJAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)C)C(C)C 13798128 NDGGHPBDTFRDOS-TWVZQSRDSA-N 497.765 4.566 0 1 JJAF CCCc1nc(-n2c(C)ccc2C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832370 JGVDTZPTWNPBAA-UHFFFAOYSA-N 465.561 4.951 0 1 JJAF O=C(c1cccnc1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 28529960 MNCBMBGKEPQQPH-UHFFFAOYSA-N 489.963 4.578 0 1 JJAF CN(C)c1ccccc1CC(=O)N1C[C@@H]2[C@H](C1)C(=O)CSC2(c1ccccc1)c1ccccc1 29344425 IEUUCAURFSXHRZ-LOSJGSFVSA-N 470.638 4.629 0 1 JJAF CO[C@@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCn1ccnc1 29484102 LWRFTIKWYSWCIP-CIMCOABOSA-N 481.641 4.869 0 1 JJAF O=C(Nc1ccccc1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1 35998399 KTNPJMRXAGAGBC-UHFFFAOYSA-N 453.178 4.561 0 1 JJAF O=C(CCc1ccccc1)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 40527640 OXYNBUUUJHYSBF-IWHLBADBSA-N 474.626 4.730 0 1 JJAF CCn1c2ccccc2c2cc(CNc3cnc(-c4ccc(C[C@H](N)C(=O)O)cc4)cn3)ccc21 40895677 LEGHNPRYLKPGTM-QHCPKHFHSA-N 465.557 4.838 0 1 JJAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)c3C)CC2)c1C 72105059 LFVNRDLGZYIVEC-UHFFFAOYSA-N 480.056 4.701 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccccc2)nc2sc(C)cn12 72107038 OEVIKFDCLQNMHF-UHFFFAOYSA-N 465.575 4.732 0 1 JJAF O=C(O)c1cn(Cc2ccccc2F)c2ccc(Cc3cccc(Cl)c3F)c(O)c2c1=O 72116196 YLCCBYKHIHKQQQ-UHFFFAOYSA-N 455.844 4.976 0 1 JJAF O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1cccc(OCc2cn(Cc3ccccc3)nn2)c1 72183058 JJIARMUEOADOMN-OUKQBFOZSA-N 480.977 4.971 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82179173 AUJLNOZQMAIXOP-QHCPKHFHSA-N 484.604 4.685 0 1 JJAF CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 96941797 CAJSNYQTDICQJO-PXJZQJOASA-N 474.645 4.564 0 1 JJAF CCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3c4ccccc4nc-3c2O)cc1 100705636 IVDKZODHEGHKTO-UHFFFAOYSA-N 462.575 4.734 0 1 JJAF CC(C)(C)OC(=O)N1CCC(CCOc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)CC1 116500270 KVWJJYNQHAPJPL-UHFFFAOYSA-N 464.566 4.745 0 1 JJAF COc1ccccc1[C@H]1[C@@H](C(=O)c2cccnc2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696263 XPQHKSKFYZWFPG-ZEQRLZLVSA-N 468.534 4.975 0 1 JJAF CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4cc(F)ccc4n3)CC2)cc1F 169701453 WZEAPCRPXBGWOP-UHFFFAOYSA-N 459.500 4.714 0 1 JJAF CC(C)(C)OC(=O)N1N=N[C@@H]2[C@H]1[C@H]1CC(OCc3ccccc3)(OCc3ccccc3)[C@H]2O1 254194402 YORGOOPBWMDNPQ-YSFYHYPLSA-N 451.523 4.643 0 1 JJAF O=C(c1ccccc1)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586952721 GQSVNTFWQNFYCQ-UHFFFAOYSA-N 460.540 4.718 0 1 JJAF O=C(O)c1cc(Br)cc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c12 586998810 PBJFDTZHJQECLY-OWOJBTEDSA-N 466.085 4.685 0 1 JJAF FC(F)(F)Oc1cc(Br)cc2nc(-c3cncc(I)c3)[nH]c12 587184264 HJALWBMMSWCKJV-UHFFFAOYSA-N 484.013 4.891 0 1 JJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 587200943 RVLRIRDRPPOTPZ-UHFFFAOYSA-N 459.300 4.541 0 1 JJAF COc1ccc(Br)c2c1NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324509 QXGJFOAPLVLQAA-MBSDFSHPSA-N 484.277 4.509 0 1 JJAF O=C(C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)NC1CC1 587327849 HUEOHCVJBYCJCL-SQHAQQRYSA-N 493.918 4.677 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(I)c(Br)cc1F)O2 587387047 NTJVJPJLNFHFJK-OAHLLOKOSA-N 476.083 4.790 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C[C@]4(CCN(C(=O)OC(C)(C)C)C4)Oc4ccccc41)[C@@H](C2)C3=O 587442322 IEMXNYJOGQGILO-FNLHRSDSSA-N 463.530 4.500 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)cc1O 587539396 IJXKWJQULSEIQJ-SIKLNZKXSA-N 457.276 4.962 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ncnc1NCc1ccccc1 587552063 MVEZEEOGIOZVCF-WMZHIEFXSA-N 459.889 5.151 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1 587588389 QIEKPVKOXAFDJN-BVAGGSTKSA-N 453.450 4.944 0 1 JJAF O=C(O)COc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587591320 CGPPPEVPUUWHMP-LSYYVWMOSA-N 468.461 4.761 0 1 JJAF CCCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587770480 CTHARYHTEDGNFK-ZAMGYDSWSA-N 475.358 4.573 0 1 JJAF C[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@H](C)Oc2ccc(Cl)cc2)CC1 621478155 DZXATHRBLZWORF-FVCZOJIISA-N 479.404 4.772 0 1 JJAF Cc1cnccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O 653850819 MDAAZYFOSLOQKT-UHFFFAOYSA-N 483.977 4.942 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(Cl)cc1)c1ccc(OCC(=O)O)cc1 963045965 HFHAYXVAZZRCJS-MHZLTWQESA-N 474.944 4.798 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(CC(=O)C(=O)OCC)c1ccc(Br)cc1 963244371 WJRQRDRDAPBTCO-MZNJEOGPSA-N 458.396 4.872 0 1 JJAF C=CC(=O)Nc1ccccc1Sc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl 1772638832 WLPZVROMYYYGCR-UHFFFAOYSA-N 481.025 4.901 0 1 JJAF COc1ccc2cc(-c3oc4c(CNCCCN)cccc4c(=O)c3OC)ccc2c1Br 1857536445 XIHFJDPESNIZFV-UHFFFAOYSA-N 497.389 4.831 0 1 JJAF COc1cccc([C@@H]2C[C@@H](SCCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1 1857571905 QQTWVDUUJZKZHR-TZRRMPRUSA-N 491.675 4.988 0 1 JJAF Cc1cc([C@@H]2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2cccc(F)c2)ccc1Br 1857595414 DQQFHGDXFMCOHM-KRWDZBQOSA-N 477.355 4.814 0 1 JJAF COc1cccc2nc(C[C@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@@H]3CC(=O)O)[nH]c12 2356488133 ZUBSSUURFDVKAQ-WBVHZDCISA-N 477.483 4.626 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c4ccccc4)C=C3C)[nH]c2c1 2356560898 IXSNPAMSQVJVBZ-XJUOHMSHSA-N 495.645 4.725 0 1 JJAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2 95567050 GKVZMTGJPFJWGX-BTYSJIOQSA-N 492.616 4.775 0 3 JJAF Cc1ccc(Cn2cc(CN(C(C)(C)C)S(=O)(=O)c3ccc(F)cc3Br)nn2)cc1 96019913 RPPJYFNQLIZBAW-UHFFFAOYSA-N 495.418 4.526 0 3 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OCC)cc1 767270 RPDFUOQEKXOPDJ-VPUSJEBWSA-N 458.558 4.935 0 1 JJAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 770626 QRHDJDQFJDVQFQ-HSZRJFAPSA-N 467.585 4.938 0 1 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC1(CCCCC1)O2 776730 VECKRVCDWKHARR-VWNXMTODSA-N 495.689 4.720 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2 2022170 KQCDAMXNJBCRPM-QFIPXVFZSA-N 471.625 4.792 0 1 JJAF COc1cc(NC(=O)c2sc3nc(C)nc(N4CCCC[C@@H]4C)c3c2C)cc(OC)c1OC 2924392 SRPWOOYCGGIEAW-ZDUSSCGKSA-N 470.595 4.965 0 1 JJAF Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1 3594458 JYDQSSJQXSQYRG-UHFFFAOYSA-N 482.690 4.656 0 1 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)cc1 4045990 UMVIVXKTHOZKAB-XNMGPUDCSA-N 457.574 4.602 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 4075542 NNBOCCWMTMUZSC-IFMALSPDSA-N 473.451 4.652 0 1 JJAF Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1[C@@H](C)C(=O)Nc1ccc(Br)cc1F 8611406 PJTKVSGXUCVJCP-HNNXBMFYSA-N 483.341 4.905 0 1 JJAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1C(F)(F)F 13609707 IZNBWXWHHUUBTB-QHCPKHFHSA-N 497.492 4.892 0 1 JJAF Nc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1C(=O)c1c(F)cccc1F 14945647 GGKWBLVTSZVDLR-UHFFFAOYSA-N 480.496 4.717 0 1 JJAF O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Br)cc1 26646142 IQYNOUCSSQAXHF-VHEBQXMUSA-N 492.211 4.955 0 1 JJAF CCOC(=O)n1c(-c2nn(-c3ccc(Cl)cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21 40876463 DISNXZDCIPIXRT-UHFFFAOYSA-N 484.903 4.708 0 1 JJAF CCOC(=O)CN(C)CCOc1ccc(Br)cc1NC(=O)Cc1cccc2ccccc12 40935383 ISHVDKJYHUPKTM-UHFFFAOYSA-N 499.405 4.657 0 1 JJAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCCCC2)CC1 43024452 RHXCIMUGRNHUOL-UHFFFAOYSA-N 479.109 4.952 0 1 JJAF CN1CCC(N(Cc2ccc(N3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)nc2)C2CC2)CC1 45168398 JECANNGFEFOKEE-UHFFFAOYSA-N 493.099 4.597 0 1 JJAF CN(C)CCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2 45336422 OPYRDOPPYYVFRR-UHFFFAOYSA-N 483.572 4.681 0 1 JJAF CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)N(CC)CC)[C@@H](OC(=O)N(CC)CC)C(C)(C)O3 66259060 GSUYCVCYTVXWEQ-DHIUTWEWSA-N 488.581 4.893 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3ccccc3)n2)cc1OC 82133332 CAHBYAVSVHRWKX-NHCUHLMSSA-N 488.632 4.958 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)Cc2ccccc2OC)C1 82198876 CCMIHMOQTCKBGE-RPBOFIJWSA-N 480.649 4.638 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CCN(CC2CC2)CC1 95865369 FLRSNSGRCBBTLF-VWLOTQADSA-N 463.597 4.608 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2Cc1ccccc1 100791939 SPTMOFIPJMIUBM-NCYKPQTJSA-N 461.343 4.601 0 1 JJAF COc1ccc(Cl)c2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 100828880 CUHNJPOCJYVARN-STNVRERYSA-N 488.072 4.889 0 1 JJAF O=C(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c2c1OCC1(CCOCC1)CO2 116878917 UXBXTVKJSUFNGD-UHFFFAOYSA-N 474.287 4.983 0 1 JJAF COc1cc(-c2oc3c(Br)cc(Br)cc3c(=O)c2O)cc(OC)c1OC 137213506 VXLSUQRHTRUNPM-UHFFFAOYSA-N 486.112 4.716 0 1 JJAF CC[C@@H]([C@H](O)CO)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 147255837 COYWEWWEQVRWQE-FIXGDMNTSA-N 494.415 4.663 0 1 JJAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4cccc(F)c4C)ncc3C)c[nH]2)c1 169693449 HPZVPABWNMDVNY-HSZRJFAPSA-N 459.525 4.743 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C4CCCC4)[C@@H]3c3ccccc3OC(C)C)cc2)no1 169696486 DWTYUMIFNLZGBU-ZEQRLZLVSA-N 487.556 4.865 0 1 JJAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)C(C)C)[C@@H](C)[C@H](C)C2 238786954 IXJHNPVJQUADCS-HKZYLEAXSA-N 472.534 4.882 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2C(=O)C[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255214000 GUHNCDVCONDVGR-HPDCMKKXSA-N 486.693 4.853 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299882616 QBHKHJBRTZULAS-BLRMNJQFSA-N 453.341 4.748 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@@]56CCc5ccccc56)[nH]c4c3)cc2)CC1 586889347 MQNWIPDOKQMKIH-SUYBVONHSA-N 491.639 4.934 0 1 JJAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 587128251 KTMBLUBVYYPPSC-UHFFFAOYSA-N 453.424 4.779 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(/C=C/c3cccc(I)c3)nc1-2 587183307 CBUBIOKFIBJFNQ-SNAWJCMRSA-N 450.589 4.752 0 1 JJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c(C2CC2)n1 587229323 FGBAGJKNZKIQCZ-UHFFFAOYSA-N 487.564 4.586 0 1 JJAF COC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cn1 587245207 PYLCQIPHGKKVBR-UHFFFAOYSA-N 491.451 4.623 0 1 JJAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331638 BNLPXLCOFVNNIG-PDTXYALQSA-N 475.516 4.794 0 1 JJAF C[C@]1(c2ccc(OCC(=O)N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344811 NTUKFVXAHYCKDU-XTEPFMGCSA-N 475.516 4.807 0 1 JJAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Br)c1OC(F)F 587424251 YGASQEGLXJBYNR-XIKOKIGWSA-N 455.251 4.947 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc3cccnc3n1S(=O)(=O)c1ccccc1)CC2=O 587484978 IIMRBBGXXLCMBB-QHCPKHFHSA-N 462.527 4.638 0 1 JJAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587521582 BSIQRZAYMGGLFG-AREMUKBSSA-N 453.535 4.501 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Cl)cc(Br)cc12 587539178 DHDHDMHYPUKDAG-IERDGZPVSA-N 472.678 4.617 0 1 JJAF CC(C)[C@@]1(c2cn(CC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577327 NCCAKTNBWLJDHU-IGKIAQTJSA-N 457.482 4.945 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4ccc(O)cc4)on3)c(=O)c3ccccc23)cc1OCC 587668856 GZYULEMMCOYECY-UHFFFAOYSA-N 497.507 4.910 0 1 JJAF COc1cc(Br)cc(OC)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587679352 MZZUBHGYVVCOHH-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3CC[C@H]1C 587736691 BLTQGOHIMZBZFY-HFXCSBFXSA-N 493.323 4.767 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](CCN3c3cc(Cl)cc(Cl)c3)C2)n1C 653717836 JYMJYHGKDBZGLV-DNVCBOLYSA-N 493.464 4.778 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2cccc(CN3CCC3)c2)N1 962970393 GUKSITSTLBXYRL-NVQXNPDNSA-N 468.931 4.715 0 1 JJAF Cc1cc(C)cc([C@@]2([C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962982422 XOEBBJCCEHXMAN-GFXIYDJXSA-N 477.935 4.969 0 1 JJAF N=c1sc(-c2cccs2)nn1C[C@@]1(c2ccco2)c2c(F)cccc2C[C@H]2CCCN21 963099339 PDZJBQADLSMUBL-WAIKUNEKSA-N 452.580 4.849 0 1 JJAF CC1(C)COC(CCC[C@]2(c3cc(F)ccc3F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963228011 HQWLOMAOXUPDTL-RBJSKKJNSA-N 496.554 4.925 0 1 JJAF CN1CCc2cn(C)nc2[C@@H]1[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O 963954078 GNNXJXJOSCCRKO-UNTGQMNCSA-N 453.671 4.538 0 1 JJAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cc3ccccc3cn2)n1 1772587147 SMEKLBAFIFJRDE-SFHVURJKSA-N 490.567 4.952 0 1 JJAF COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(F)c3)N2S(=O)(=O)c2ccccc2)cc1 1857554096 FOGORRVFLFRQAD-ZEQRLZLVSA-N 467.518 4.722 0 1 JJAF CSc1ccc(Cn2c(C)c(C(=O)NCc3cccc(C(F)(F)F)c3)sc2=O)cc1 61902950 FCIMGKUQDXXHEN-UHFFFAOYSA-N 452.523 4.937 0 3 JJAF CCc1nc2c(OC[C@@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1ccccc1F 61908528 VNJPWPKTMBSTPY-KRWDZBQOSA-N 461.493 4.531 0 3 JJAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 789286 QHCOEGVKWYWVDE-RUZDIDTESA-N 495.664 4.700 0 1 JJAF COc1ccc([C@H]2[C@@H](C(=O)N3CCCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 9841609 ACIAMQBHMTUOPS-NVQXNPDNSA-N 496.604 4.608 0 1 JJAF Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O 13588630 UUNGLXQHFSQVJN-UHFFFAOYSA-N 480.362 4.980 0 1 JJAF CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CO[P@](=O)(O)C[C@H](O)CC(=O)O 26665284 RNZNKCWEPVLUDC-HXUWFJFHSA-N 487.464 4.963 0 1 JJAF O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCO)cc1 36351460 AOVFGEQZHDTSQA-UHFFFAOYSA-N 457.614 4.832 0 1 JJAF Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCC(=O)O)cc2o1 40936382 RNXGBBKKJJGNNS-PMACEKPBSA-N 483.540 4.633 0 1 JJAF COC(=O)c1ccc(CN2C(=O)c3ccccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 66114412 KIMKMRJYCPNWNM-MUUNZHRXSA-N 491.971 4.773 0 1 JJAF CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](C(C)(C)O)CC[C@@]21C 67913212 PXQFFMATXFLUPK-FLVMSSROSA-N 490.637 4.913 0 1 JJAF in-man COCCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc(C)c1 82145422 VJHLCACOPGTVFS-UHFFFAOYSA-N 458.484 4.849 0 1 JJAF COc1cc(-c2nc(NC[C@@H]3CCCO3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82166962 FHFILFMRBACRPW-INIZCTEOSA-N 456.568 4.501 0 1 JJAF Cc1ccc(CNc2ncc(C(=O)N3CCOCC3)c(-c3ccc(-c4ccccc4)cc3)n2)o1 82217178 LQEWBJMPLAVQBP-UHFFFAOYSA-N 454.530 4.797 0 1 JJAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)no1)C(=O)O 84652748 QRCCVAUNRPNVIE-IBGZPJMESA-N 490.438 4.843 0 1 JJAF CN(CCCN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12)C(=O)c1ccoc1 95570361 HAOQSTMCMZIDPQ-UHFFFAOYSA-N 455.518 4.848 0 1 JJAF O=C(Nc1cccc(Cl)c1)c1cc(I)cc(I)c1O 95572780 XWSLJWOFBGOJIC-UHFFFAOYSA-N 499.473 4.507 0 1 JJAF Cn1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n1 95584099 IPWFCFCPNVLJBX-UHFFFAOYSA-N 464.931 4.929 0 1 JJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C1 96177694 VEDWPKLISDRTEH-LZWOXQAQSA-N 454.496 4.799 0 1 JJAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 96909351 PELWRGOVIGBKMI-QFIPXVFZSA-N 472.564 4.901 0 1 JJAF COc1cc(OC)c(/C=C2\SC(=O)N([C@H](C(=O)C3CC3)c3ccccc3F)C2=O)c(OC)c1 103264242 DQAJVCHJDHWDDR-OCBOALCKSA-N 471.506 4.608 0 1 JJAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccn(C(F)F)n1 206191434 LDLRWLMBBRLKRP-UHFFFAOYSA-N 453.367 4.879 0 1 JJAF Cc1ccc(/C=C/C(=O)N2CCc3ncsc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)cc1 217972220 QCQCRKVRJQEOMW-MFJULSPGSA-N 468.962 4.756 0 1 JJAF C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@H]1c1ccc(Cl)cc1 253660136 PAUQMCAHJSEVKH-NBKKPGCJSA-N 475.416 4.792 0 1 JJAF C[C@H]1[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@H](O)C(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@@H](O)[C@@H]1O 255219529 IHQIMMFFCACQAJ-QEVJZYMASA-N 474.682 4.785 0 1 JJAF O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1 299855803 BOXSIGSPFITQEN-FQEVSTJZSA-N 485.009 4.543 0 1 JJAF COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc4ccccc4c3)C2)c1 473121613 QBDCDXFJSXBXGX-AREMUKBSSA-N 457.555 4.852 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)c(C)c1C 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O=C(O)CCCCCC[C@@]1(c2c(F)cccc2F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234704 VIRUOBVLFSOPIP-ATIYNZHBSA-N 468.500 4.781 0 1 JJAF CN1CCN(Cc2cccc([C@]3(C4CCC4)c4cccc(Br)c4CCN3C)c2)CC1 963279713 JGCBPUXLUXLLLD-AREMUKBSSA-N 468.483 4.728 0 1 JJAF COc1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cc1C 1772606298 XGSAGQIGZGXBCA-UHFFFAOYSA-N 463.622 4.917 0 1 JJAF CN[C@H](C)C(=O)Nc1cc(-c2c(OC)ccc3ccccc23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772625909 GRKIXIAYZKUHAG-OAHLLOKOSA-N 489.963 4.758 0 1 JJAF COc1ccc(Cn2ncc(C)c2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)cc1 1857583110 MWGMABSUNNYJAI-UHFFFAOYSA-N 470.529 4.559 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O 2356518933 HRSIKXSIYLWWRZ-AQBORDMYSA-N 460.652 4.547 0 1 JJAF CC=CC=CC(=O)N1CC[C@]23[C@@H]4C=CC=C[C@@H]4N[C@@H]4N(C)c5cccc6c5[C@]42CCN([C@@H]13)[C@@H]6C=C(C)C 2356801699 RQROCZPGHZMMQO-NJSKEHLZSA-N 494.683 4.818 0 1 JJAF COC(=O)c1ccc(CN2C(=O)[C@@]3(CC(C)=C[C@@H](C)O3)c3c(Br)cccc32)cc1 38142221 DNLQTVPWURVAKN-IQMFZBJNSA-N 456.336 4.733 0 3 JJAF CCOC(=O)[C@H](Nc1cc2ccccc2cc1NC(=O)OC(C)(C)C)c1nnnn1C(C)(C)C 205858870 UIEQVNNTAFUMCO-LJQANCHMSA-N 468.558 4.645 0 3 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccsc2)c1OC 4080314 QWNDBSDBGSKMKN-NZQKXSOJSA-N 470.978 4.869 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 8035247 AUVVAXYIELKVAI-KWACHACRSA-N 480.649 4.943 0 1 JJAF biogenic,in-vitro CCCN(CCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 13737069 YFUDIXINEZOKEM-NRFANRHFSA-N 456.627 4.590 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCOc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12 26579369 GZSQZMRDULBOOB-UHFFFAOYSA-N 458.901 4.914 0 1 JJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N)ncc2C1 26645091 KGMVEMHKBMNSJG-VWLOTQADSA-N 457.622 4.505 0 1 JJAF COc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1OCCO 43062682 LPRGOUWFYMYHEJ-UHFFFAOYSA-N 453.347 4.673 0 1 JJAF CC1(C)CN2C(N)=N[C@@](c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1 45254026 TVENQKPJIUJCEH-DEOSSOPVSA-N 483.469 4.851 0 1 JJAF C[C@]12CC[C@@H](COC(=O)c3ccccc3)[C@@](C)(CCc3ccoc3)[C@H]1C[C@@H](O)C=C2C(=O)O 71316090 KRLNRFUNUIQBKJ-BSMIGITPSA-N 452.547 4.884 0 1 JJAF C[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 71329199 DDUGSCXKUOFBQJ-UXTULTQLSA-N 450.704 4.915 0 1 JJAF CN1CCN(CCN2CCC3(N4CCCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 73199198 VALDCGCKOXHEMM-HWOSFROGSA-N 486.748 4.894 0 1 JJAF CCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82084643 MVEPZVBJDMKEMR-FQEVSTJZSA-N 468.648 4.835 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)NCc3ccccc3N)C(C)C)co2)cc1 82088031 MTKNQAYMMWEQSL-RUZDIDTESA-N 492.620 4.954 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@H](C(N)=O)C4)nc3-c3ccccc3F)s2)cc1 82175737 DPNPRGKEWJDLCX-KRWDZBQOSA-N 489.576 4.784 0 1 JJAF COc1ccc(-c2csc(NCc3ccc(C(=O)NCCCOC(C)C)cc3)n2)cc1OC 82195785 QSUKADNSJWAKCT-UHFFFAOYSA-N 469.607 4.984 0 1 JJAF Clc1ccc(-c2ccc(C3=NO[C@H](c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1 84668601 UKHRSMGNALKRNZ-AREMUKBSSA-N 486.963 4.697 0 1 JJAF CCOC(=O)c1ccc2c(Cl)c(C(=O)Nc3ccc(C(=O)NCCCN(C)C)cc3)sc2c1 84688815 KYZYPKZMFLXZFZ-UHFFFAOYSA-N 488.009 4.665 0 1 JJAF COc1cc(/C=C2\CCCN3C[C@H](COCc4ccccc4)ON=C23)ccc1-n1cnc(C)c1 95572768 SYAXBYCJQLDELZ-JDQXFBDKSA-N 458.562 4.598 0 1 JJAF CC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 95578748 VDQATBOWGVKJCS-SIKLNZKXSA-N 497.979 4.777 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1C)C2 96172391 ZHOIGXYZJMFHNE-CLRRHZRJSA-N 475.629 4.665 0 1 JJAF COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(CCC(C)=O)CC4)cc3)n2)c1 96174452 CGIKOISUWMDOMB-UHFFFAOYSA-N 497.599 4.896 0 1 JJAF CCn1c(C(=O)NCC(=O)O)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 96937661 GLIPAYQOVGXBST-HSZRJFAPSA-N 472.626 4.523 0 1 JJAF Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@](C)(C3)C[C@](C)(C5)C4)cc2)n1 100641294 GKKUAMSADSOCRC-ZKNFIGSISA-N 454.596 4.521 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1CC[C@@H]2C1(C)C 100901321 NRFVHILMGOCPMC-UEYUEBDDSA-N 497.599 4.621 0 1 JJAF CCOC(=O)CCC(=O)Nc1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1 169346308 APPFZYDIXBOVAM-UJCCJREASA-N 490.644 4.975 0 1 JJAF CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCOCC2)C[C@@H]1c1ccc(Cl)cc1 169698922 BJTAJNDBLIZIKB-RDGATRHJSA-N 474.960 4.721 0 1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@H](C(=O)O)[C@H]1C(=O)O 195155558 JMEMBXFRHGMSIN-ZJZGAYNASA-N 492.959 4.732 0 1 JJAF CC1=CC[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](OC(=O)/C=C/c3cn(C)cn3)C[C@@H]12 238757634 NQSCDPXIHHPPLC-MDNOMFLVSA-N 452.595 4.583 0 1 JJAF CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccc(Cl)cc21 299811628 LEBRMWJALPDRDP-PSXRRJEGSA-N 471.988 4.507 0 1 JJAF COc1ccc(SC[C@@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 299814947 NETUYDODGXRVTL-KDYSTLNUSA-N 465.615 4.813 0 1 JJAF COc1ccccc1N1CCN(CCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1 299826219 FQRXUQIAZYDCID-UHFFFAOYSA-N 459.619 4.759 0 1 JJAF F[C@H]1O[C@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1 299849102 VVYYABQKOHJFPD-VQVLGOAYSA-N 450.506 4.793 0 1 JJAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@H]3C(=O)NCCC#N)ccc2c1 299881747 OOALUQJNLDIRKI-RZDWPUGNSA-N 491.632 4.548 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3nc(Cl)cnc3Br)[nH]c2c1 587005913 ZJNKFXUXVJBCCM-UHFFFAOYSA-N 499.177 4.890 0 1 JJAF O=C(c1ccc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c2c1)N1CCN(CCO)CC1 587048194 RAXIYZCESNSETM-UHFFFAOYSA-N 495.410 4.954 0 1 JJAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587174771 MAMPAZRRPIMALO-GOSISDBHSA-N 483.956 4.880 0 1 JJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(O)c1 587241152 VUXPCGIFJNVPJB-UHFFFAOYSA-N 461.831 4.839 0 1 JJAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(Cl)cc(Br)c2[nH]1 587259417 KSRXPMWBCXFFHV-HNNXBMFYSA-N 451.752 4.685 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cccc(Br)c32)[C@H]1c1ccc(F)cc1 587323983 OKMRAJLXAUJJRW-PGRDOPGGSA-N 454.251 4.500 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1c1ccc(F)cc1 587325086 WLAWBYUEGZKQCM-KNQAVFIVSA-N 454.251 4.500 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(Cn4nc(C(F)(F)F)cc4C)c1)[C@@H](C2)C3=O 587423280 TWZQTXDWGAHOKC-GAJHUEQPSA-N 458.436 4.765 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc1)[C@@H](C2)C3=O 587434925 BXYGFORFIRSBTM-CUNXSJBXSA-N 467.525 4.725 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)CC2=O 587494366 WPUSNSJVEUOXGZ-RUZDIDTESA-N 457.592 4.790 0 1 JJAF CCOC(=O)c1[nH]c2c(c1Br)CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549439 WZAXNYXEIZTSFJ-XDHUDOTRSA-N 498.329 4.853 0 1 JJAF COc1ccc(I)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587570311 OILHGSZLYLSJMD-RXVVDRJESA-N 474.250 4.708 0 1 JJAF O=C(c1ccc(COc2ccc(Br)cc2)o1)n1ncc2ccc(Cl)cc2c1=O 587650783 DQLQMNRTSUBFDI-UHFFFAOYSA-N 459.683 4.673 0 1 JJAF 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CUQVNUXEQPRTHR-UHFFFAOYSA-N 457.625 4.586 0 1 JJAF CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNC2CCCCC2)cc1 169311435 GSHAEQBERDNVBH-UHFFFAOYSA-N 477.609 4.641 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1ccccc1OCC(=O)O 169695090 ZQVMLJYLJAUYHT-DHIUTWEWSA-N 491.565 4.767 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)C)cc2)cs1 169696089 BZZFYJGYSGATEG-BJKOFHAPSA-N 488.609 4.924 0 1 JJAF O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1Cc2ccccc2C1 225158390 KGNAFAVYIINKQM-AWEZNQCLSA-N 499.621 4.985 0 1 JJAF O=C(CN[C@H]1CC[C@H](O)CC1)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 253655838 LXIZQSJUPQDHKY-RZFKFIIISA-N 494.595 4.852 0 1 JJAF Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)nn2-c2ccc3ccccc3n2)cc1 299819862 BYDWWGCQGIKRTQ-UHFFFAOYSA-N 474.568 4.753 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1nc(-c3ccc(F)cc3)c(-c3ccccc3)cc1=O)C2 299856121 HWMMFHGSAFFBTJ-IBGZPJMESA-N 484.527 4.985 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)[nH]c2c1 586919603 CEFXWMHAWBMXSD-UHFFFAOYSA-N 479.070 4.642 0 1 JJAF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586981055 FBIPKPOOQLUUDS-UHFFFAOYSA-N 466.401 4.668 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(F)c(F)c(Br)cc2[nH]1 587000701 SQAPPVLITBFPMB-UHFFFAOYSA-N 472.039 4.845 0 1 JJAF Cc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587179036 PKZQIIFTZRGOQF-UHFFFAOYSA-N 460.056 4.748 0 1 JJAF O=C1c2ccc(O)cc2O[C@](c2ccc(Oc3ccccc3)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587351467 IPVZGJBBHIQDQU-LSYYVWMOSA-N 472.468 4.889 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(I)ccc1Br)O2 587385288 CEYFYVIULVGEIN-HNNXBMFYSA-N 458.093 4.651 0 1 JJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Br)cc(Br)cc12 587498515 ODRROVQHVMQSFM-HXUWFJFHSA-N 477.152 4.903 0 1 JJAF Cn1nc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587539638 FXYFURQWRBKAFP-XMSQKQJNSA-N 451.276 4.744 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)ccc1F 587572768 WRWAFUBHELJRPX-FXAWDEMLSA-N 462.214 4.839 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)c(O)nc2/C=C/N(C)C)N1 587679367 NAOLQBGOSRJWEU-OUIIPKSMSA-N 499.222 4.781 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(C(F)(F)F)cc12 587716997 WOGDLMQOUVWCRL-FVINQWEUSA-N 485.275 4.803 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc3c(c2)OCCO3)(c2ccccc2C(=O)O)N1 587835577 QFMQDXFHBQKQKO-PWECECGKSA-N 498.348 4.884 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)N1 587851359 WCIIKFQNFPLVBY-MGNBDDOMSA-N 481.214 4.717 0 1 JJAF COc1cccc([C@@]2(C[C@@H]3CCCC[C@H]3C(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731503 SVGWNRMLBGVNBZ-WDOACZBLSA-N 475.507 4.866 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](CSc3nccc(-c4ccncc4)n3)(c3cccs3)c3cccc1c32 963025095 JMQNUFSUKVHMFG-HFJWLAOPSA-N 485.638 4.689 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(Cc1ccncc1)c1ccccc1Cl 963148625 ODQDMAMEERAMMC-CYFREDJKSA-N 485.993 4.924 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Cl)s2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173347 LAVARKWZWLNTNW-BBATYDOGSA-N 482.307 4.869 0 1 JJAF O=c1c(Cl)c(Cl)cnn1C[C@]1(c2ccc(Cl)cc2)NCCc2cc(Cl)ccc21 963381313 UXABTTOPFMTXEU-HXUWFJFHSA-N 455.172 4.946 0 1 JJAF CC(=O)Oc1cccc([C@]2(c3cccc(C(F)(F)F)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963550077 KFXRKNXWGOVGRI-DHLKQENFSA-N 485.458 4.536 0 1 JJAF COc1ccc([C@@]2(C[C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963635726 OACHOJVOLXKVDL-ZQXKXVTRSA-N 453.579 4.771 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](Nc1ccc2c(c1)OCO2)CC3 1772574907 DUJXPHDZECATAR-LJQANCHMSA-N 482.565 4.753 0 1 JJAF COc1cc(C(=O)N[C@@H](c2nc(C(=S)NC3CCCCC3)cs2)C(C)C)cc(OC)c1OC 1772577586 HGSYYJSNKWRNCN-HXUWFJFHSA-N 491.679 4.894 0 1 JJAF C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl 1772630472 VNLJSNCQCLDJHN-UHFFFAOYSA-N 451.914 4.545 0 1 JJAF COC(=O)c1ccc2c(c1)CCN2C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1 1857656933 QPYDDWAJUFFGSX-UHFFFAOYSA-N 477.611 4.889 0 1 JJAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccc(Cl)c2)cc1 1857753944 PKYQOHOFVYQKRR-OAQYLSRUSA-N 469.324 4.897 0 1 JJAF COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(Cl)cc2)cc1 1857763534 JYISRODHRFEUBT-UHFFFAOYSA-N 485.945 4.585 0 1 JJAF CC(C)[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356441393 PHWJUBKSCJRPDC-WZMQHZIUSA-N 464.687 4.721 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@H]4[C@H](O)CCC(C)C 2356764988 GNBPGBXYCBZDGY-JVTSTSAYSA-N 457.611 4.654 0 1 JJAF COCc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O 2007415 AWIQJZYUGHZLJB-UHFFFAOYSA-N 466.509 4.868 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4079822 BCXBCAMLHYKHNA-XNMGPUDCSA-N 457.574 4.820 0 1 JJAF COc1ccc(OC)c(NC(=O)[C@H](CSCc2ccccc2)N2Cc3ccccc3C2=O)c1 8598112 MXCLEMQVRNMDKN-QHCPKHFHSA-N 462.571 4.600 0 1 JJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3C)N2C1=O 15959637 GMZIKYJEZSIUDK-VPUSJEBWSA-N 490.563 4.875 0 1 JJAF biogenic CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@@H](C)C(=O)NC(N)=O)CC1 26674959 QJPUVHWJHIBPQG-KURKYZTESA-N 471.642 4.926 0 1 JJAF O=C(Nc1cccc2c1O[C@@H](c1nnn[nH]1)CO2)c1ccc(OCCCCCc2ccccc2)cc1 28006138 XLJUOMJRMGBMGV-XMMPIXPASA-N 485.544 4.756 0 1 JJAF COC(=O)Cc1ccc(COc2ccc3cc([C@@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28335695 GMYMOUHNOWZKMI-PIIWDFAUSA-N 457.574 4.870 0 1 JJAF CCN(CC)CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O 40901512 PBHBYYYIKRUVKK-UHFFFAOYSA-N 489.491 4.976 0 1 JJAF N=C(NO)c1cccc(OCc2cccc3c(COc4cccc(C(=N)NO)c4)cccc23)c1 43022149 VWELCLJTVPWKPM-UHFFFAOYSA-N 456.502 4.606 0 1 JJAF Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@H](C)N(C)[C@@H](C)C4)cc23)ccc1-n1ccnc1 45201921 GDPUKPSOVRKLCI-ROUUACIJSA-N 461.541 4.847 0 1 JJAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc(C)c(C)o3)cc2)o1)C1CCCCC1 45300630 YFDWVURXYYMZFN-DEOSSOPVSA-N 477.561 4.833 0 1 JJAF CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1 71334465 UUMPPUAHNVJXCJ-UHFFFAOYSA-N 467.557 4.637 0 1 JJAF Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1 84672577 RUMXSJCIUQZQHF-UHFFFAOYSA-N 464.573 4.807 0 1 JJAF Cc1ccc(N(C(=O)c2snnc2C)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1F 103209012 VQAAQUXSTOSDML-JOCHJYFZSA-N 482.581 4.837 0 1 JJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(Br)ccc43)cccc21 143648035 XMZDSVZDXMQLMJ-QGZVFWFLSA-N 456.340 4.725 0 1 JJAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)[C@@H](C2)N(CC2CC2)CC[C@@]314 169342949 WSLMJRMDWOYIDB-XVVVQISBSA-N 487.619 4.833 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCCO)cc2)cs1 169695559 DJSMZYNCBRZCDS-ZEQRLZLVSA-N 477.582 4.593 0 1 JJAF CN1CCC[C@H](c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)C1 201623187 FXJCFXZKBMRUPE-NRFANRHFSA-N 497.565 4.861 0 1 JJAF Cc1[nH]c(C(F)(F)F)nc1-c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1N1CCC1 220788978 YGNMCLFWTPIKDH-UHFFFAOYSA-N 465.479 4.725 0 1 JJAF Cc1cc2nc([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C 299857209 DWWCPHPUDHFFPN-OAQYLSRUSA-N 470.964 4.976 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2ccc(Br)cc2)cc1 299859265 FRIQYXIBHOGFRY-GGAORHGYSA-N 482.403 4.625 0 1 JJAF CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)Cc1ccc(Br)cc1 473136284 PHSMQRWSBVFISF-UHFFFAOYSA-N 469.471 4.960 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(C)c(Br)cnc3[nH]1)C(=O)OC2 586915653 PKLMQLJICKIFKG-VZUCSPMQSA-N 486.366 4.843 0 1 JJAF O=S(=O)(c1cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1Cl)N1CCc2ccccc21 586955231 LXXUCPNLZOFBRG-UHFFFAOYSA-N 489.887 4.956 0 1 JJAF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(N3CCN(C)CC3)ccc2[nH]1 586981973 XPSQTZRWAHSYGX-UHFFFAOYSA-N 450.384 4.843 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4cnc(Br)cc4[nH]3)cc2cc1Br 586999183 UTLGQPOBSUAQBT-UHFFFAOYSA-N 465.101 4.655 0 1 JJAF COc1cc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1OC 587203551 LDMKXBOLSMUSSS-JOCHJYFZSA-N 489.528 4.681 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccccc3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 587351565 IXUYUNPTRHCXHU-JPZGVGIDSA-N 498.462 4.900 0 1 JJAF CCOC(=O)C[C@]1(c2c(F)c(F)c(F)c(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558507 WPRCTARMFZSZDP-UPCLLVRISA-N 494.368 4.898 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCOc1cccc(I)c1 587567547 DIUIWCQCLBRBRV-QUCCMNQESA-N 488.277 4.796 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](Cc1ccncc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574912 ZQBINQRRVAYJII-FKRCVWNDSA-N 476.529 4.501 0 1 JJAF CC(C)(C)OC(=O)N1CCn2c(ccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587590082 XJKVNORCBBZCEV-URXFXBBRSA-N 462.502 4.647 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4ccco4)on3)c(=O)c3ccccc23)c(O)c1 587665446 OUMYKBAOHLWQTL-UHFFFAOYSA-N 470.485 4.552 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)N[C@@H]3CCCC[C@@H]3C)c(=O)c3ccccc23)c(O)c1 587670799 SHYBFJUTTJSWJD-HTAPYJJXSA-N 464.635 4.917 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cc3noc4ccccc34)c(=O)c3ccccc23)cc1OCC 587671131 KIRQHSYXHTZLCF-UHFFFAOYSA-N 469.497 4.885 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)cc1OC(C)=O 587679802 SHUSYBXEFADMGV-HOGDKLEQSA-N 487.163 4.908 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587704367 SOFVXMAMNDALNF-GTJPDFRWSA-N 468.750 4.542 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(Br)c2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587724529 IUZTYWGGFNFEIJ-DGIBIBHMSA-N 489.154 4.831 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(I)cccc32)N1 587734973 UDAHNCLXRKQREG-YPMLDQLKSA-N 472.139 4.917 0 1 JJAF CCN(C(C)=O)c1cccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587743594 XFULTKNQWJJUTM-WPSJDDGGSA-N 474.418 4.814 0 1 JJAF CCc1cccc2c([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cn(CC(=O)O)c12 587753793 BYAGLUOVBABTTE-ZAMGYDSWSA-N 459.359 4.988 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2nccc3ccccc23)(c2nccn2C)N1 587754230 KZTMBCIKKXNWBH-LFVRLGFBSA-N 451.343 4.696 0 1 JJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587770484 CTHARYHTEDGNFK-ZLOXQWCVSA-N 475.358 4.573 0 1 JJAF COCOc1ccccc1[C@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775083 YUZHNZPPYQADDE-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C2CC2)nc2c1c(C1CC1)nn2C 587870045 TYRAJGMGAJPMJL-UHFFFAOYSA-N 482.466 4.698 0 1 JJAF COc1ccc(/C=C/C(=O)NCCCCN=c2c3c([nH]c4ccccc24)CCCC3)cc1OC 653707697 GOPLVPOSBVBWBQ-JQIJEIRASA-N 459.590 4.574 0 1 JJAF C[C@@H](c1cc(-c2ccc(OC(F)F)cc2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772638642 VEDWTKAILGSFCV-WHEQGISXSA-N 462.403 4.504 0 1 JJAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CC(C)C)C=C3[C@@H](OC)O[C@@H](OC)[C@]32[C@@H](O)C[C@H]1C 1857610361 VDBBQZHZFUPARY-PJXYRQCLSA-N 462.627 4.782 0 1 JJAF CC(C)(C)c1ccc(CC(=O)NC[C@@H](Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)cc1 1857760915 AJNOKJPJRYBNSF-HSZRJFAPSA-N 476.583 4.643 0 1 JJAF CC(=CCCC(C)=CCn1cnc2c1c(=O)n(C)c(=O)n2C)CCC=C(C)CC(=O)CC(C)C 2356499119 SNMBJCGYFMKJRR-UHFFFAOYSA-N 468.642 4.838 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]5(CC[C@H](Cc6cccc(NC[C@@H](C)O)c6)C5)[C@@]3(C)[C@@](C)(C4)[C@]12O 2356811183 BEYOUAZHQWMFJT-XSOLAUIUSA-N 481.677 4.600 0 1 JJAF Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C3CC3)s2)S(=O)(=O)c2ccc(Cl)cc2)c1 2624993 IUCQNGYPAASGIE-UHFFFAOYSA-N 491.038 4.910 0 3 JJAF COc1ccccc1CNC(=O)c1c(C(C)(C)C)noc1-c1ccc(OC)c(OC)c1OC 775948 BALDUSGSVGINIE-UHFFFAOYSA-N 454.523 4.604 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@H](C=O)[C@@H]1C(C)=O 13335129 CITMISFQWNZYKB-VLLHKDLVSA-N 460.655 4.978 0 1 JJAF biogenic COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1 13475643 QMHCAQOWKYLXNZ-UHFFFAOYSA-N 499.571 4.801 0 1 JJAF CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)N3CCCC3)C[C@@H]2c2ccccc2)CC1 13487338 VFWZVVDVMDAVKC-AHKZPQOWSA-N 475.681 4.694 0 1 JJAF O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1 13643339 LTHCKUVKEGEEGL-UHFFFAOYSA-N 468.960 4.537 0 1 JJAF CCCCC(=O)N(Cc1ccc2c(c1)Oc1ccccc1C=C2c1nnn[nH]1)[C@H](C(=O)O)C(C)C 13742165 HNXNDZMHTAHFIF-DEOSSOPVSA-N 475.549 4.522 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 29212126 FMDTZGRGHLMLSW-UGGKCQTMSA-N 494.510 4.658 0 1 JJAF COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1 45254338 DLFMEARHZICCJI-UHFFFAOYSA-N 484.000 4.874 0 1 JJAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1 49015212 AKRPUMDJXZZYRZ-LJAQVGFWSA-N 465.597 4.985 0 1 JJAF COc1cc([C@H]2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc(OC)c1OC 49115930 LHVVNGFUFWQHPM-HXUWFJFHSA-N 472.497 4.880 0 1 JJAF COc1cc2c(Nc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCCCC(=O)NO 59151245 CSORRWKDESNPEA-UHFFFAOYSA-N 467.501 4.755 0 1 JJAF Cc1nc2ncc(Oc3ccc(Br)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73296999 ZTAFCEBIDQEIEY-INIZCTEOSA-N 489.389 4.914 0 1 JJAF CCCCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086226 XOFVGPWCVHLQMW-JOCHJYFZSA-N 497.617 4.562 0 1 JJAF COc1cc(-c2nc(N3CCOCC3)ncc2-c2nc(-c3ccccc3)c(C)o2)cc(OC)c1OC 82167015 FGFGLGZANYXEEK-UHFFFAOYSA-N 488.544 4.636 0 1 JJAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3Cl)n2)cc1 84672373 BRKBEIHVTHJZIV-LJQANCHMSA-N 492.022 4.654 0 1 JJAF 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C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299873787 AIEHRMYAGLRJLZ-DFVVIPDHSA-N 466.666 4.758 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 299882426 PSFIYYRCPKUSEH-RCGOHWLKSA-N 486.653 4.531 0 1 JJAF Cc1cc(Cc2nc3c(I)cnc(Cl)c3[nH]2)ccc1Br 586975872 GPIKJUNTBPREIV-UHFFFAOYSA-N 462.516 4.878 0 1 JJAF CCn1cc(Br)c(Cc2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)n1 586999550 ARLQENPQFRXHQP-UHFFFAOYSA-N 479.338 4.858 0 1 JJAF O=C1C[C@@H](Cc2nc3cc(Br)cc(F)c3[nH]2)c2c(Br)cccc2O1 587004319 SWEKPGNBGOVJTK-MRVPVSSYSA-N 454.093 4.862 0 1 JJAF O=C(CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024326 VOUROECJXWXGLY-UHFFFAOYSA-N 452.849 4.720 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(Br)c(C)nc3[nH]2)c1 587050183 VOZCLMYICHLRRT-UHFFFAOYSA-N 478.778 4.992 0 1 JJAF Cc1nc2c(C)ccc3c2c(c1CC(=O)c1ccc(S(C)(=O)=O)cc1)-c1ccccc1C3=O 587101912 JICLDUBFHHBAHU-UHFFFAOYSA-N 455.535 4.892 0 1 JJAF 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CCOC(=O)c1cccc([C@@]2(c3ccc(CN4CCCC4)cc3)c3ccsc3CCN2C(N)=O)c1 962699241 IANSBACZUVLHNM-NDEPHWFRSA-N 489.641 4.749 0 1 JJAF COc1ccccc1[C@@]1(c2ccc(C3OCCO3)cc2)NCCc2cnc3c(OC)cccc3c21 963066018 LAJXGLRFUCZMEX-GDLZYMKVSA-N 468.553 4.735 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cc(C)cc(Br)c2)NCCc2c(C(=O)O)cccc21 963126671 WORTXQKGZSJJRU-QHCPKHFHSA-N 460.368 4.578 0 1 JJAF CC(=O)c1ccc(NC(=O)[C@@H](CC(C)C)N(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1772598778 CHFQEIXFQRBOGS-RUZDIDTESA-N 492.597 4.774 0 1 JJAF O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CCN(CC(F)(F)F)C2 1772648664 JXXSSUSJGPUFLD-QHHAFSJGSA-N 467.495 4.852 0 1 JJAF CCN1C(=O)C2(c3ccccc31)c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 1857583966 UHUHZEVGVKBAQQ-UHFFFAOYSA-N 463.445 4.706 0 1 JJAF NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NCCc4cnc[nH]4)ccc23)c1 1857590528 ZVQQTLUUZJRPKF-UHFFFAOYSA-N 453.562 4.875 0 1 JJAF CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1 1857635150 LCJJDFOHUJHXSV-SVCIWQBCSA-N 454.655 4.669 0 1 JJAF CCCC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@@H]1OC(C)=O)C(C)(C)O3 2356647383 KWTUXIMRONCECS-OZDGSLORSA-N 486.605 4.859 0 1 JJAF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)C1=CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 2356679708 DCEVVUKCSPESMF-WXDNFUEUSA-N 462.583 4.842 0 1 JJAF COc1cc(-c2cnc3c(NC(C)=O)cc(-c4ccccc4CN(C)C)cn23)cc(OC)c1OC 61926201 ZRLLFWMBWJBNCP-UHFFFAOYSA-N 474.561 4.714 0 3 JJAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 4207724 OJVHYZCFHJEBGU-AZGAKELHSA-N 475.976 4.714 0 1 JJAF COCC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 4238007 FNQQTZUVNWYBMZ-UHFFFAOYSA-N 452.439 4.575 0 1 JJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3C)CCCC2)C(=O)O)cc1 13445301 QRGLWLIXNHRUSY-DEOSSOPVSA-N 458.558 4.690 0 1 JJAF C[C@H]([C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(C)C(=O)C[C@@H](CC(=O)O)C(=O)O 13776796 MKPPODPKGOWVRL-LIVBEALHSA-N 466.361 4.732 0 1 JJAF C[C@H](/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1 14964861 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C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@](C)(CC(=O)O)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255256301 OTCSBULKTTUVHL-LRNHAHAKSA-N 460.611 4.649 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 586956521 MTMYUIFHWCKQCR-UHFFFAOYSA-N 475.904 4.922 0 1 JJAF Clc1ccccc1OCCn1c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc2ccccc21 587063913 DJRCWOSGZYUPEF-UHFFFAOYSA-N 455.909 4.893 0 1 JJAF N=C(N)c1ccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2c1 587110645 FEJIZWOZRVJFOS-UHFFFAOYSA-N 479.384 4.762 0 1 JJAF CC(C)OC(=O)C1(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CC(F)(F)C1 587130032 CLMODMQRAIMHMF-UHFFFAOYSA-N 457.193 4.843 0 1 JJAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371756 CWOIWYQOMGUNDT-QFQXNSOFSA-N 475.545 5.223 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1cc3ccccc3cc1OC)([C@@H]1CCCN(C=O)C1=O)CC2=O 587477467 YGBOKBALYFRWRG-KPURRNSFSA-N 487.552 4.762 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccnc(N)c3)c(=O)c3ccccc23)c(O)c1 587660163 DXTUBWGKCKIZJP-UHFFFAOYSA-N 485.588 4.841 0 1 JJAF CCOc1ccc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1OC 587665141 MYHDPTDAOAPEAP-UHFFFAOYSA-N 487.556 4.711 0 1 JJAF CCOC(=O)[C@]1(c2cccc(Br)c2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724528 IUZTYWGGFNFEIJ-APBUJDDRSA-N 489.154 4.831 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)OC(C)(C)C)cc2)N1 587789369 BNLZAQZIOCJQGD-LRTDBIEQSA-N 450.348 4.932 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587804444 ZWILEKONMZPWNF-FATZIPQQSA-N 478.358 4.553 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587854092 BLSJSSONNZWVMY-FVINQWEUSA-N 453.377 4.523 0 1 JJAF Cc1nc(N[C@@H](C)c2cccc(OCCS(C)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1 653673704 IYIMNEYWEFMXFS-HNNXBMFYSA-N 468.604 4.658 0 1 JJAF CC(=O)N(C(C)=O)c1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 653766923 AYBNNKBOPQQOJH-UHFFFAOYSA-N 471.395 4.837 0 1 JJAF CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1Cl 653871499 CYKDLPATFKQUCK-UHFFFAOYSA-N 470.828 4.988 0 1 JJAF CCOC(=O)[C@@H](Oc1ccc(OC)cc1)[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957908 PXAHRNWPBIWRDP-VWNXMTODSA-N 493.522 4.591 0 1 JJAF CC(=O)Oc1ccc([C@@]2(c3c(F)cccc3F)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962982419 XOBGDBFOZAPERP-YADARESESA-N 493.840 4.713 0 1 JJAF Cc1ccc(C)c2c1NC(=O)[C@@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023245 SLDXHVLIGDOYOZ-KMRXNPHXSA-N 499.954 4.786 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(I)cc2F)N1 963186482 KYJZPGNDAHSZCJ-WFASDCNBSA-N 499.629 4.791 0 1 JJAF NCc1ccc([C@]2(c3cccs3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1 963190554 WPNRCKXSQUKGFT-KXBFYZLASA-N 472.941 4.831 0 1 JJAF Cc1cccc([C@@]2(c3ccccc3Br)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963474141 UUIKGKHFSJTLQC-RDPSFJRHSA-N 452.348 4.662 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1C 963614579 XLXQZIZLLAUDGJ-IYJVBRSBSA-N 482.964 4.669 0 1 JJAF CCCC1([C@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(=O)N(C)C)c2)CCC1 1772624579 HGSARQJYWQRMHV-WIDDCPQOSA-N 455.639 4.929 0 1 JJAF CCCCNC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccc(NS(C)(=O)=O)cc2)s1 1772657208 DMYNMDICUZZSBU-UHFFFAOYSA-N 462.572 4.909 0 1 JJAF CCN1CCN(C)C[C@H]1COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OC 1772657416 PQDLFPSEZJTCDS-INIZCTEOSA-N 476.408 4.704 0 1 JJAF N=C1NC(N2CCOCC2)=N[C@H](c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)N1 1857542854 GQWXQIPJLQUNHU-JOCHJYFZSA-N 484.387 4.540 0 1 JJAF O=C(O)[C@@H]1[C@H]2C[C@@H](OC3CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)C[C@H]21 1857619501 PVTQXWOCZXCWFB-MAMSFEPMSA-N 486.494 4.738 0 1 JJAF CC(=O)O[C@@H]1c2cc3c(nc2[C@]2(C)OC(=O)C[C@@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@@H]1c1ccoc1 2356394727 HGFHCUWWDIJQON-RAFTYIIWSA-N 491.540 4.731 0 1 JJAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)OC)C[C@@H](O)[C@H]2O)CC=C1C 2356556809 PELIGLOADSCSLO-HPOVUUHBSA-N 488.665 4.520 0 1 JJAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)C[C@@H](O)C[C@H](O)C=CC=CC(C)=C1 2356761237 QWTFNMWXRBGSIN-AJIIGFCHSA-N 467.650 4.624 0 1 JJAF C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 2114061 FLSNPFCYQLVSFF-AFMDSPMNSA-N 459.933 4.646 0 1 JJAF biogenic COc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2 28704268 ZVIRWXRCUVYDPI-UHFFFAOYSA-N 456.995 4.847 0 1 JJAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1 29552093 WPYGUNRJBLECEX-BNQVLYEZSA-N 483.697 4.944 0 1 JJAF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165371 KCWGBXXAJHVZNN-KOYQJJOGSA-N 499.585 4.905 0 1 JJAF endogenous,in-man COc1ccc([C@@H]2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1 53243200 BFMZMSOVKUBSHF-INIZCTEOSA-N 469.202 4.615 0 1 JJAF Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)c12 64540922 VLQAHAVILYINEC-QFIPXVFZSA-N 474.630 4.665 0 1 JJAF Cc1ccc(NC(=S)NC(=O)c2cccc(C(=O)NC(=S)Nc3ccc(C)cc3)c2)cc1 66075616 HJRQVXXFHNKWCJ-UHFFFAOYSA-N 462.600 4.557 0 1 JJAF O=C(CCN1CCC(c2ccncn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66102929 NQSRPGPNHSNDBO-NRFANRHFSA-N 473.408 4.593 0 1 JJAF Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 73196238 HZJFQNMJZRLBOH-RUZDIDTESA-N 476.592 4.512 0 1 JJAF COCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3ccc(C)cc3)ncnc21 82179146 WMPNHCFGMLGCKT-UHFFFAOYSA-N 457.456 4.959 0 1 JJAF CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1c[nH]c2ccccc12 95594289 ABTAXWSUNAOHLO-UHFFFAOYSA-N 490.556 4.679 0 1 JJAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccccn1)c1nnc(C)n1-2 96284854 ZCHNIQFKPHLUKE-FQEVSTJZSA-N 472.936 4.554 0 1 JJAF CCN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2C[C@]1(C)Oc1ccccc12 100300052 ZEPVKDYIVFBXQS-YPZXTKLSSA-N 454.570 4.976 0 1 JJAF C[C@H](CCC(F)(F)[C@](C)(O)CO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 102194896 NVLXCHQJLPXKLB-DYFMSOKASA-N 456.614 4.756 0 1 JJAF O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12 114600835 MUGRBHXUBJDHNE-UHFFFAOYSA-N 467.566 4.668 0 1 JJAF COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccccc3)C3CC3)c2=O)cc1C 117100327 ITOHBPJWIRVDFO-LJQANCHMSA-N 483.956 4.861 0 1 JJAF O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1 142157192 HRSBAPZLUYCLLN-RHNCMZPLSA-N 454.958 4.907 0 1 JJAF C[C@@H](Oc1cc(-c2ccc(N3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl 167458161 OFNHIFCNUMVFNU-CYBMUJFWSA-N 462.356 4.721 0 1 JJAF O=S(=O)(N[C@@H]1[C@@H]2CC[C@@H]1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1 169359381 SHGFOKQUEANRHO-KHCICDEESA-N 495.110 4.738 0 1 JJAF C=CC(=O)N[C@@H](c1ccccc1)C(C(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1 205020602 SZHWVJARXUAHDW-UHZNCBEGSA-N 467.521 4.622 0 1 JJAF Cc1cc(C2CCC2)c(-c2nc(C#N)n[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 220785853 BHWWMSMREDJNHS-UHFFFAOYSA-N 450.546 4.811 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@H](NC)[C@H]2O)CC=C1C 255284067 YELQROVKNIJYSH-RAQVEKIKSA-N 487.681 4.658 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1 299876191 FFMWCPVICRDBPM-RWMDARQSSA-N 483.561 4.643 0 1 JJAF NC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1 473152911 XEWDTZOOQNFSOM-UHFFFAOYSA-N 450.861 4.909 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 586939510 VIHSLLQUAQJCGO-LBPRGKRZSA-N 478.199 4.703 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 586947213 ZASLFRNVGZCTIV-UHFFFAOYSA-N 459.496 4.730 0 1 JJAF COc1ccc(-c2nc3ccc(C)nc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947775 FJNXXXSYBLRUMF-UHFFFAOYSA-N 473.352 4.505 0 1 JJAF O=C(O)[C@H]1[C@H](c2nc3ccc(O)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011024 PYEKTJZDTISSJX-ZIIBWEGUSA-N 476.958 4.898 0 1 JJAF O=c1ccc(-c2nc3cc(Br)ncc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587052438 UERMRTMWASHXAC-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF Nc1cc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)ccc1CC(=O)O 587250730 YCRVOBBIWVUJDI-UHFFFAOYSA-N 454.408 4.710 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCCC4=C1[C@H](C1C(=O)CCCC1=O)c1ccccc1O4)[C@@H](C2)C3=O 587454812 YQCIPXMPEFIQNZ-PRNOATFWSA-N 470.521 4.734 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597022 UBAXLINXLUJTMC-FQEVSTJZSA-N 451.519 4.904 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2nc(Cl)nc(N3CCOCC3)c2s1 587617585 KQWSSNTXUBOVDP-NQIIRXRSSA-N 495.944 4.590 0 1 JJAF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(=O)N(C)C 587693208 MOWORNHMFIQQQO-LAJNKCICSA-N 499.808 4.731 0 1 JJAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(Cl)cc21 587728701 FZUYBPQRCJKYLW-CHNSCGDPSA-N 483.740 4.967 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSc2nccn2C)(c2ccc(O)cc2)N1 587845612 NXKIOWRLDPQSME-ASSNKEHSSA-N 462.388 4.597 0 1 JJAF O=C(c1cc(-c2ccco2)on1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1 621477831 OKQBVWSXLZXEKH-UHFFFAOYSA-N 487.356 4.570 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(O)s2)N1C(=O)c1ccc(Cl)cc1 963013140 QLONYIADAADFNT-UWJYYQICSA-N 452.919 4.830 0 1 JJAF COc1ccc([C@@H]2C[C@@]3(N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c3ccccc3O2)cc1 963223565 BJXYCDRJNZBBLN-MAARLIENSA-N 452.510 4.610 0 1 JJAF COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N)cc4)n[nH]c3n2)c1Cl 1857563889 QFMRRYKNIQCYGV-UHFFFAOYSA-N 458.305 4.783 0 1 JJAF COc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1 1857612385 YEZGSUZTASVTCA-UHFFFAOYSA-N 459.449 4.795 0 1 JJAF O=Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NCCc3cccc(F)c3)c2)s1 1857631468 QSVMJSRHRPBFIJ-UHFFFAOYSA-N 457.470 4.907 0 1 JJAF CO[C@@H]1C=C2C=CCC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3[C@@H](C)[C@@H]3CC(C)=C(CO)C(=O)O3)[C@H]12 2356408576 JOGIQJMBLQWDHC-VBMAUXIYSA-N 468.634 4.796 0 1 JJAF CC(=CCCc1ccoc1)CCC(=O)N[C@@H](CCO[P@](=O)(O)OCCCCC(C)C)C(=O)O 2356685933 LWFBNGLRUHINGB-NRFANRHFSA-N 487.530 4.858 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]5(CC[C@H](Cc6cccc(NC[C@H](C)O)c6)C5)[C@@]3(C)[C@@](C)(C4)[C@@]12O 2356811182 BEYOUAZHQWMFJT-PNQNDUILSA-N 481.677 4.600 0 1 JJAF O=C(COc1ccccc1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)COc2ccccc2)c1 8680929 CZESLMYNNUVLML-UHFFFAOYSA-N 492.425 4.958 0 3 JJAF CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cccc(Br)c2)c1 206493384 YNEBXIWJLYHSFY-UHFFFAOYSA-N 474.376 4.627 0 3 JJAF COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NCc2cccc(OC)c2OC)cc1 774179 POSYJNMSOVDQEQ-UHFFFAOYSA-N 474.513 4.973 0 1 JJAF CCc1ccc([C@H]2CN3C(=O)CN(CCCOC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2127761 RPQGFBGQWBQXFJ-RNWIMVQKSA-N 473.617 4.577 0 1 JJAF biogenic Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3c(F)cccc3F)sc2n1 2911859 LJPOQUDPSZPKEB-UHFFFAOYSA-N 480.544 4.560 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OCC)c2)cc1 4053409 KQBXWRDIJSXSRL-IXCJQBJRSA-N 488.584 4.943 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOc1ccccc1 4076594 VGEDABSSFKRFEP-ISKFKSNPSA-N 450.922 4.636 0 1 JJAF N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3cc4ccccc4s3)ccc2=O)cc1 25225122 DIJUKPYGDWRDLV-NQIIRXRSSA-N 451.551 4.861 0 1 JJAF biogenic Nc1ncnc2nc(-c3ccc(N4CCSCC4)nc3)cc(-c3cccc(Br)c3)c12 26174819 GAIAFXMADQXMPG-UHFFFAOYSA-N 479.407 4.652 0 1 JJAF COc1ccccc1[C@@H](CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 28520671 VOASLAVXWXEXCG-XMMPIXPASA-N 454.590 4.647 0 1 JJAF CC[C@@]12C=C(C(=O)OCCOC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@@H]42 28965257 FHIRDHHCPXVOFW-WNJJXGMVSA-N 470.569 4.985 0 1 JJAF CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@H]2NCC[C@@H]2c2ccc(Cl)cc2)CC1 29040989 YKILTYSZLRDQRW-VTZPFEBOSA-N 489.491 4.834 0 1 JJAF CN(C)[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1 40406019 RCOGQCFTUDCTRT-JOCHJYFZSA-N 479.506 4.607 0 1 JJAF CCn1ncc2c(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21 45245802 ADCADUHNSKXDGZ-OYRHEFFESA-N 469.549 4.525 0 1 JJAF CC(C)N=[S@@](C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 71281631 UWZDZAGFXNRFQG-OKZYMOFSSA-N 484.592 4.999 0 1 JJAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccc(-c4ccccc4)cc3)cc2)ccc1O 73224033 CUWIHKLURYNEQF-IOWSJCHKSA-N 498.623 4.563 0 1 JJAF COc1cc2nc(N3CCSCC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82136470 LSBCLYIWFOWNOF-UHFFFAOYSA-N 464.513 4.831 0 1 JJAF CCOc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccc(F)cc3)n2)cc1OC 82141001 YRMXYNCZHIUZIQ-UHFFFAOYSA-N 478.568 4.971 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198501 IHAJJUQYWDSMLR-CGIBELHQSA-N 472.670 4.657 0 1 JJAF CC(C)CCNc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2 82205148 CMUNTKOUSAAZFN-DEOSSOPVSA-N 468.601 4.706 0 1 JJAF Cc1cc(C)n2nc(SCc3nnc(SCc4cccc(Br)c4)s3)nc2n1 96928619 GTHMGRGTKBJIAY-UHFFFAOYSA-N 479.454 4.940 0 1 JJAF COc1ccc([C@@H]2C/C=C/C[C@@H](C)Oc3ccccc3C(=O)N(C)[C@H](C(C)C)C(=O)N2)c(OC)c1 100087652 BFWSPGRNJVUHOI-DAIGXUQSSA-N 480.605 4.775 0 1 JJAF COC(=O)[C@@H]1[C@H](c2ccc(-c3ccc(I)s3)cc2)C[C@H]2CC[C@H]1N2C 101005392 ADBVHMDNZYEBHZ-YYAJDYIMSA-N 467.372 4.759 0 1 JJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(O)CC(C)(C)CC2=N1 101491375 FIZNXNPJACJXOF-QMHKHESXSA-N 463.530 4.960 0 1 JJAF COc1ccc2[nH]cc(C3=CCN(CCCN4C(=O)C[C@@H](c5c[nH]c6ccccc56)C4=O)CC3)c2c1 103135119 NGVQUQHMWUFHBF-QHCPKHFHSA-N 482.584 4.680 0 1 JJAF CSc1cc(C)nc2n/c(=N/C(=O)c3c(-c4ccc(Cl)cc4Cl)noc3C)sn12 103184316 DFWFVVVHWRZKHX-PYCFMQQDSA-N 466.375 4.832 0 1 JJAF Cn1nc(OCc2cccc(C(F)(F)F)c2)c(C(=O)NOc2ccc(F)cc2F)c1Cl 103275183 HBLHOFNSRFEZSX-UHFFFAOYSA-N 461.774 4.673 0 1 JJAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 104523261 PZYPJPFZTYJYIY-NTJBLVCRSA-N 478.633 4.699 0 1 JJAF CC1=C(C(=O)Nc2ccon2)[C@H](c2ccccc2Br)N=C(Nc2nc3ccccc3o2)N1 139368069 KQKIEFOUVGIQRY-IBGZPJMESA-N 493.321 4.603 0 1 JJAF C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)O)o1)C(=O)O 166111395 SEXMGZXPJZODQW-KUHUBIRLSA-N 455.894 4.750 0 1 JJAF Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H](N)c4ccccc4)cc3s2)cc1 169326753 KFPWOMVPYQBEAE-JOCHJYFZSA-N 462.600 4.974 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)o1 169696027 AYOWMFKCJUYFKH-FTJBHMTQSA-N 475.541 4.515 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)c2)c2cncnc21 169707892 UCXJSBDWCMJPOF-UHFFFAOYSA-N 499.449 4.554 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 299873103 MMQONYKUNYFDEI-IOPCCYSMSA-N 484.589 4.785 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc4ncccc4c3[nH]2)c1 586931161 XEJRGTZGAMMLMH-UHFFFAOYSA-N 463.607 4.799 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587107797 LVWSPHCWSJCPNU-NSHDSACASA-N 465.284 4.809 0 1 JJAF CC[C@@H](c1nc2cc(Br)c(F)cc2[nH]1)n1cc(I)c(C)n1 587184564 CFVPQELNTGBAEG-ZDUSSCGKSA-N 463.092 4.573 0 1 JJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(Br)cc(C(=O)O)c4[nH]3)c2)c1 587231889 HISLJIYJQAWADP-UHFFFAOYSA-N 464.319 4.641 0 1 JJAF COc1cc2c3c(c1)O[C@](c1cc(C(=O)O)n(C)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587417239 AWOBGDMWPQSUNC-QMHKHESXSA-N 458.297 4.730 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCN(C(=O)OCc1ccccc1)CC21CC1 587585180 COHKQQYPFZIMIS-FIPFOOKPSA-N 471.509 4.915 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(O[C@H](C)C(=O)O)c(Br)c2)N1 587678955 PGZQMLLLDQNVBN-MHNGPXOMSA-N 487.163 4.826 0 1 JJAF COc1ccc(I)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587738462 ONVGBELDBLZNLT-VVVCHXIZSA-N 476.127 4.825 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(F)c2I)N1 587739775 VVDOYJGMYOWJHM-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587768208 LPJVLVMMBLJGSM-CMJOXMDJSA-N 475.402 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)N1 587839303 FKPDILAWJNPLRD-FTLFWWJZSA-N 472.395 4.806 0 1 JJAF COc1ccc(-c2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c(O)c2)cc1OC 587925960 GBIWKFLQGIYCQJ-UHFFFAOYSA-N 469.501 4.679 0 1 JJAF CC[C@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962578050 ZUQQPQIASGBFJP-SIBVEZHUSA-N 468.619 4.581 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(C(Br)=COc4cc(Cl)ccc43)N12 962634257 IAAWVFFSPHBHJB-XZOQPEGZSA-N 485.765 4.859 0 1 JJAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962642249 OJMYFOXHMYNRMR-BKMJKUGQSA-N 456.590 4.687 0 1 JJAF COc1cccc(OC)c1[C@]1(c2ccccc2OC(C)=O)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962762004 IQNJHIDCHBDNOL-IBVKSMDESA-N 499.485 4.567 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2)(c2cc(CN3CCOCC3)n(C)c2)N1 962944848 FXOTWWGOCOMLOR-RNWIMVQKSA-N 454.618 4.555 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cc(F)cc(OC(F)(F)F)c1 963143086 KUIMLBTUXOLYLT-AUUYWEPGSA-N 476.448 4.691 0 1 JJAF CCOC(=O)[C@H](c1ccccc1)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192900 PPGVPLVQWZUXQY-WFXMLNOXSA-N 455.860 4.520 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccnn1C1CCCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796746 TUOQHCRAFUOSTC-MHZLTWQESA-N 498.583 4.854 0 1 JJAF CC(C)(C)c1cc(C(=O)Nc2cc3ccccc3cc2C(=O)NCCNC(=N)N)cc(C(C)(C)C)c1 1772630970 YAKQSYOPWYOAFD-UHFFFAOYSA-N 487.648 4.900 0 1 JJAF CC(C)/C=C/C(=O)N1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1 1857545718 ATTGJDNTVNTOPY-OLRKQUDTSA-N 482.709 4.809 0 1 JJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Br)cc1 1857579747 LUZLDNZZHKIINX-QZTJIDSGSA-N 471.804 4.578 0 1 JJAF COc1cccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2CCc2ccccc2)c1 1857590895 BULMYKFLIXJEEN-DEOSSOPVSA-N 468.553 4.927 0 1 JJAF CC(C)CN1CCN(c2ccc(Nc3nc4cc(NC5CCC(F)(F)CC5)ncc4[nH]3)nc2)CC1 1857600995 XZUMYTPNKQCAFG-UHFFFAOYSA-N 484.599 4.864 0 1 JJAF CC(=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356410143 CEXMUXAEKDKLDQ-BWLSHRMISA-N 460.699 4.979 0 1 JJAF Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)CC2)c(C)o1 4034705 MRHJNIMUABLZHR-OYRHEFFESA-N 466.670 4.655 0 3 JJAF Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc4c(c3)OCO4)N2S(=O)(=O)c2ccc(C)cc2)cc1 61947076 OGPPLZPCBHUTAW-OZXSUGGESA-N 491.565 4.920 0 3 JJAF COC(=O)c1cc2c(c3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c13)C(=O)N(CC(C)C)C2 199732451 XJWRKPIZODSSEF-UHFFFAOYSA-N 490.581 4.738 0 3 JJAF COc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1 6041470 PRPUBBKCAZURSJ-WGCWRMDZSA-N 488.565 4.505 0 1 JJAF Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)Nc2cc(-c3cccc(Cl)c3)no2)cc1 20938393 GEGZUPFCXKEGOT-UHFFFAOYSA-N 461.909 4.689 0 1 JJAF O=C(O)C[C@@]1(O)C[C@@H](CCCCCCc2ccc(Cl)cc2COc2ccccc2)OC1=O 27107780 QIUZKUFUXBLRNT-RDGATRHJSA-N 460.954 4.933 0 1 JJAF C1CCN(P2(N3CCCC3)=NP(N3CCCC3)(N3CCCC3)=NP(N3CC3)(N3CC3)=N2)C1 28762309 NQKWHLKBOVEOJA-UHFFFAOYSA-N 499.525 4.853 0 1 JJAF O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 34426691 UTUHICVEPACBGO-UHFFFAOYSA-N 472.486 4.903 0 1 JJAF O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1 38455754 PVKVQRCHXFMOCH-SFHVURJKSA-N 496.866 4.824 0 1 JJAF COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4F)ccnc23)c1 49033863 TVWBHTHGDNQIBV-UNMCSNQZSA-N 492.558 4.824 0 1 JJAF C=CS(=O)(=O)C1=C[C@H](OC)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 49051196 NPQLFHMBMXACAQ-AOYPEHQESA-N 462.567 4.809 0 1 JJAF CCOC(=O)C1=C(C)N[C@@H](SC)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 64548915 CSXPLVQJNCSUSM-LADGPHEKSA-N 469.010 4.910 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1 82133970 VILWKCODJRIBRT-UHFFFAOYSA-N 470.548 4.918 0 1 JJAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C(=O)[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC 84596970 CICMDPSIUNYKFD-JPYJTQIMSA-N 494.540 4.631 0 1 JJAF CCN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1 84669562 VHCMEFWOVWZTPM-UHFFFAOYSA-N 491.724 4.714 0 1 JJAF NCc1ccccc1C1(O)CCN([C@@H](c2ccccc2)c2ccccc2Br)CC1 96318630 JLNSPGUVBHYHJF-DEOSSOPVSA-N 451.408 4.981 0 1 JJAF CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327951 RIHPGEQRXLDFCB-SGIRGMQISA-N 493.357 4.969 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3Cl)C2)cc1 169709849 DRIJHFYCWPMZSY-POZUXBRTSA-N 465.928 4.624 0 1 JJAF Nc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1 205515111 SKYYKCUFKTXHJB-UHFFFAOYSA-N 455.562 4.889 0 1 JJAF COC1(C(F)(F)F)CC(c2nc(-c3ccc(C)c(N(C)C(=O)c4cnc5ccccn45)c3)no2)C1 206120468 VLIRSVBOVAFGHU-UHFFFAOYSA-N 485.466 4.794 0 1 JJAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(Cl)cc3)nc(Br)c3cccnc23)CC1 254134843 RGLOPKARGYDSMG-WKILWMFISA-N 488.817 4.658 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc2c(c1)OCO2 299882330 PMIXKDRHNDNYKK-RWMDARQSSA-N 481.545 4.745 0 1 JJAF CNS(=O)(=O)c1cc(-c2nc3ccc(O)c4c3c(c2C)-c2ccccc2C4=O)ccc1Cl 586994624 ZKLOJWKSKJVSCE-UHFFFAOYSA-N 464.930 4.689 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c(Cl)cc12 587078184 KFAUNDXKYMFKSN-LLVKDONJSA-N 453.882 4.746 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(Br)c(O)c3[nH]2)CC1 587090993 FCHNWZMKCMHONG-UHFFFAOYSA-N 494.308 4.836 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12 587159486 QUTBZQXODBQJPL-OAQYLSRUSA-N 459.930 4.774 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(F)cc(Br)c4)[nH]c3c2)cc1 587161007 JDWSXJBDEWDURL-UHFFFAOYSA-N 476.327 4.941 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348158 GJRCWFPUOZNILC-BDYUSTAISA-N 480.488 4.756 0 1 JJAF CCOC(=O)[C@]1(c2cccc(Br)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568845 NXBOLBHDXDFPJA-WZONZLPQSA-N 487.277 4.714 0 1 JJAF Cc1ccc([C@]2(c3ccc(CC(=O)O)n3C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587580889 ZXVFCEHEIHUZPU-LBNVMWSVSA-N 469.493 4.572 0 1 JJAF Nc1sc2c(c1[C@@]1(c3ccccn3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2 587616770 GVHDDBXCHFPBNX-BKMJKUGQSA-N 456.523 4.825 0 1 JJAF COc1ccc(Br)c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1C 587656706 JNFJAJRHSQHQPE-UHFFFAOYSA-N 467.294 4.971 0 1 JJAF COc1cc(Br)cc(OC)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679355 MZZUBHGYVVCOHH-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Cl)cc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587695136 IGHINIOUTPDQKB-CFMSYZGJSA-N 451.723 4.674 0 1 JJAF COc1ccc(CCCc2nc3c(Br)cnc(Br)c3[nH]2)cc1OC 587925751 HOJZJOUJRNDRBJ-UHFFFAOYSA-N 455.150 4.675 0 1 JJAF C=CC(=O)N1CCC[C@@H](Nc2ncnc(NCC)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1 653833252 RCRJIANIKIDRDZ-HXUWFJFHSA-N 471.561 4.521 0 1 JJAF Cc1ccncc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O 653850183 QCURQZGOIHROJH-UHFFFAOYSA-N 483.977 4.942 0 1 JJAF O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCOC2)c1O)Nc1cccc(Cl)c1Cl 653861051 HPVAPKMUIUWTEX-VIFPVBQESA-N 465.742 4.559 0 1 JJAF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1ccc(SC)cc1)C(C)(C)N1CCOCC1 961315331 BOCUJSLYTSFWDA-NDEPHWFRSA-N 484.706 4.666 0 1 JJAF COc1ccc2c(c1OC)[C@]1(CCCC[C@H]1N1CCCCCC1)N(C(=O)c1ccccc1N)CC2 963142742 OPBSNQSANHIGHR-VAVYLYDRSA-N 477.649 4.998 0 1 JJAF COC(=O)c1sc2ncc([C@@]3(C)N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cc2c1C 963182246 NKLQJVBQRCMLKJ-SPLOXXLWSA-N 498.910 4.926 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1c[nH]c3ncc(C)cc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795110 BOJSWBBFURIFDT-AREMUKBSSA-N 494.551 4.727 0 1 JJAF Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)nn(C)c4C)c(Cl)c3C2=O)c(O)n1 1772603569 WTVZVSPKNYDZFT-UHFFFAOYSA-N 459.377 4.927 0 1 JJAF CO[C@@H](C)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857591695 XDSSXYGDQYHGBX-INIZCTEOSA-N 468.579 4.641 0 1 JJAF Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5)ccc4=O)cc3F)ccnc21 1857629147 DFVPBRROACPWNO-UHFFFAOYSA-N 489.894 4.956 0 1 JJAF O=C(NC[C@@H](c1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1 1857760796 PFFVNBOGTDYAPX-FQEVSTJZSA-N 466.931 4.618 0 1 JJAF C[C@@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)C[C@@](C)(O)C5)cc3c2O)C1 2356648203 RDNRTCOHYUATHZ-KYJUHHDHSA-N 498.531 4.537 0 1 JJAF CC(=CC=C[C@H](C)CCC=C(C)C[C@H]1OC(=O)C(C)=C1O)CCCC1=CC(=O)N(CCO)C1 2356666832 FAEZIVZIULRXKC-YADARESESA-N 457.611 4.930 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356789479 DIYFUBPHASXDBC-RBXHLEFDSA-N 474.726 4.793 0 1 JJAF Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccco3)cc12 6552378 XDIYFNVKFHSGPL-UHFFFAOYSA-N 450.564 4.546 0 3 JJAF CCOc1ccc2c(c1)[C@@H](N(CCN1CCOCC1)C(=O)Nc1ccccc1)CC(C)(C)O2 20725642 VLSBBKVPBWHISE-QHCPKHFHSA-N 453.583 4.554 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccsc2)cc(OC)c1 768946 VLQMEHRIZKHDFH-FYYLOGMGSA-N 470.978 4.869 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4310628 LCUCNKQNWWGGBU-ZKMPZPQNSA-N 454.567 4.568 0 1 JJAF CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1 13472319 OIVZKXGLPGFSTR-UHFFFAOYSA-N 450.890 4.832 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]21C 13783769 MUUQATOBEVXSBH-GPGVNBSCSA-N 482.573 4.561 0 1 JJAF COc1cc(Br)c(-n2nnc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1 26005061 MHJNMWATFADBKA-UHFFFAOYSA-N 494.271 4.984 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 27551700 QGBIFMJAQARMNQ-UARVFEMVSA-N 456.595 4.740 0 1 JJAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1 29038991 KZSQGUCOPQRCMU-UHFFFAOYSA-N 450.542 4.832 0 1 JJAF COc1ccccc1N1CCN(CCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1 34801009 NBYKRRKNRUXHHU-UHFFFAOYSA-N 482.628 4.983 0 1 JJAF COc1ccc(-c2cc3ncn(-c4ccc(OCCN5CCCC5)c(OC)c4)c(=O)c3s2)cc1 40567290 ZTNBIEKDJCSBRV-UHFFFAOYSA-N 477.586 4.606 0 1 JJAF O=C(CCN1CCC(c2cnccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66074294 LUYSYRSQNLCVNS-NRFANRHFSA-N 473.408 4.593 0 1 JJAF CC(C)(C)c1cc2c(C#N)c(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CCO 68206925 XSJYHYCTTFXWEX-UHFFFAOYSA-N 481.499 4.795 0 1 JJAF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccccc3C)s2)c1 82177685 XJHUHTTWQIGMQZ-UHFFFAOYSA-N 489.601 4.808 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178886 IVXRSSNYTWBPTJ-UHFFFAOYSA-N 484.482 4.730 0 1 JJAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1 82193147 ZBZNBGMXEVAJGT-IBGZPJMESA-N 497.448 4.823 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C(=O)OC(C)(C)C)c1 84708913 IUYUXCDTFOJSEH-KRWDZBQOSA-N 488.650 4.731 0 1 JJAF COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC3CCCC3)co2)cc1OC 95755296 XJAGIPUOPSDVMZ-SFHVURJKSA-N 483.609 4.510 0 1 JJAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Nc2ccccc2OC)[C@@H](CO)N3C)c1 95877587 RHBRXAKGQGFDTH-FZBZCGEPSA-N 473.573 4.777 0 1 JJAF CCN1CCC[C@H]2[C@@H]1C[C@@H](C)C[C@@H]2C[C@H]1CC[C@@]2(O)[C@H](C[C@@H]3C[C@@H](C)C[C@H]4[C@@H]3C[C@@H]2CN4C)N1 95918967 UVNAIYWPELBJEE-CFJBEQHNSA-N 471.774 4.761 0 1 JJAF biogenic,in-vitro O=C1N(Cc2ccccc2-c2ncco2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173187 DLWQIGJVBFVIJX-UHFFFAOYSA-N 453.546 4.694 0 1 JJAF C=C(Br)C(=O)Nc1cccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1 96905885 LVYGULLRMGDFAA-AQTBWJFISA-N 457.349 4.813 0 1 JJAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(Cl)cc5)C[C@@H]3N4)cc2)cc1 100086724 SKXXMRZVJYTIBW-LNWKWYTESA-N 474.992 4.681 0 1 JJAF O=C(c1ccccc1)[C@@H]1N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 100989287 WMWJWVVDNQAKMI-DXBBTUNJSA-N 465.336 4.695 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2)cc1 137008550 OXGLYOMQULARMY-DSNGMDLFSA-N 497.638 4.834 0 1 JJAF CC(C)c1cc(C[C@H](N)C(=O)O)cc(C(C)C)c1Oc1ccc(O)c(I)c1 139394727 YLBUWMSKPUVSQD-SFHVURJKSA-N 483.346 4.990 0 1 JJAF CC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)c3c4c2[C@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)O[C@@H](C)[C@@H](O)[C@H]1O 140368279 HFQFBJRODSDUQO-NYUGBLIOSA-N 488.621 4.548 0 1 JJAF O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)c1cc(F)cc(F)c1 169308707 RXWPTOHWBAZAQR-DHFPXDALSA-N 485.512 4.714 0 1 JJAF CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(Cl)ccc3OC)cc2C)ccn1 201824386 UZLFOZNZUIWDDS-UHFFFAOYSA-N 454.914 4.526 0 1 JJAF CC(C)Oc1ccc(Nc2ncc(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 204098205 NXNDYTOMSIYBSC-UHFFFAOYSA-N 459.905 4.632 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@@H]3CC4(CCN3Cc3cccc(C(F)(F)F)c3)CC4)CC2)cc1 206355446 AUYTYEPFKREYLH-NRFANRHFSA-N 472.507 4.954 0 1 JJAF COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2nc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207767402 BWECVQBVHNDUEB-UHFFFAOYSA-N 483.576 4.725 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnc(Cl)c(F)c2)c1 224346650 JJOHVRPYYBFVIP-OAHLLOKOSA-N 496.848 4.658 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(F)c5[nH]4)c3c2)cc1 586953474 NTFAPXDIBICQDP-UHFFFAOYSA-N 478.505 4.822 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nccc(Br)c5[nH]4)[nH]c23)cc1 586953990 WMYHFMOIUCRJQY-UHFFFAOYSA-N 498.362 4.678 0 1 JJAF O=C1C[C@@H](Cc2nc3c(Cl)c(Br)cnc3[nH]2)c2c(Br)cccc2O1 587004604 XTZDRDBYCOSOKT-SSDOTTSWSA-N 471.536 4.772 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(Br)cc(Cl)c2[nH]1 587182014 KSDUUUCIKGZNPS-ZETCQYMHSA-N 465.520 4.698 0 1 JJAF CCOC(=O)C[C@]1(Cc2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329810 DJZKXRVYCQMHHF-AHWVRZQESA-N 452.453 4.964 0 1 JJAF COc1cccc(I)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572485 VKMZTEGUBRNVQC-WIYYLYMNSA-N 474.250 4.708 0 1 JJAF O=C(c1ccnn1COc1ccc(Cl)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656100 WEDNPSIBVROMTA-UHFFFAOYSA-N 492.869 4.917 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nn(C)c3ccc(Br)cc23)N1 587680919 ILSMIWGJNGVFRW-XYZCENFISA-N 453.153 4.861 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(O)ccc2I)N1 587737750 HDYFESXBRGVUHJ-VPTHRUTESA-N 462.100 4.522 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2CCN(CC(=O)OCc3ccccc3)CC2)N1 587765909 FBGFTSFMMDQMAU-GYCJOSAFSA-N 475.402 4.619 0 1 JJAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@@H]21 653830230 QRDZUSAQYVDCFV-RNTSFWKSSA-N 489.612 4.757 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(c1nc3ccc(C)cc3[nH]1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625440 HTFUCBNJMDMZGO-LVXARBLLSA-N 463.534 4.584 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccn2)(c2ccccc2Cl)N1 962704092 UFOGQIOVMJAFLH-RXVVDRJESA-N 450.819 4.784 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(C(C)(C)n1cncn1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962723237 ZZNPBIRDJYSMPQ-DEOSSOPVSA-N 488.510 4.663 0 1 JJAF CCOC(=O)CC[C@@]1(C)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC 962996804 QRSWFPSQOORIFE-SANMLTNESA-N 487.980 4.573 0 1 JJAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963229609 PNLOCTPJGVBXIC-XTEPFMGCSA-N 476.536 4.784 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)[C@H]1CC[C@H]2Cc2cc(Br)ccc2C1 963238419 YVJVMAPGXVWTPJ-OCSVEGAWSA-N 463.375 4.617 0 1 JJAF CCCn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1 1772610642 NVEGMPXYWCBLOA-UHFFFAOYSA-N 495.509 4.706 0 1 JJAF CCn1cccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)c1=O 1857611864 QSNPPNXTGAEJDN-UHFFFAOYSA-N 492.579 4.774 0 1 JJAF C[C@@]1(CO)[C@H]2Cc3sc(-c4ccsc4)nc3[C@H](CC(=O)NCc3ccccc3)[C@@]2(C)CC[C@H]1O 2356313315 ZACYUKBKRCAFKM-XSZVYHFMSA-N 496.698 4.994 0 1 JJAF COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)NCC(C)(C)CO 775256 XLFNAGIYVIUVKE-UHFFFAOYSA-N 477.330 4.667 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4076339 ORAXTWNGRVPMHJ-GVUKDKGQSA-N 478.976 4.550 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207609 YCHPJFLRUPCIJW-HDAAZOAOSA-N 451.325 4.644 0 1 JJAF CN1CCC(S(=O)(=O)c2ccc(-c3nc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)cc2)CC1 8536373 IXEJTYMWNGQTPQ-UHFFFAOYSA-N 476.577 4.813 0 1 JJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)[C@H]1c1cn(C)c2ccccc12 9560920 RTHMVIUKGGRDMK-CLJLJLNGSA-N 459.590 4.508 0 1 JJAF CCCCc1nc(I)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13823684 ZDYQKPQVQADART-UHFFFAOYSA-N 490.341 4.736 0 1 JJAF CC1(C)C[C@H](N(Cc2ccccn2)Cc2ccccn2)[C@@]2(CCC(=O)NC3CC3)CC[C@](C)(O)C[C@@H]12 20464595 VTIOTULKVRJCBJ-ATACATFBSA-N 490.692 4.874 0 1 JJAF biogenic COC(=O)[C@H](Oc1nc(OC)cc(OC)n1)[C@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 26258339 GJGNTDZVUULBFL-JYFHCDHNSA-N 466.534 4.532 0 1 JJAF CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 27640715 QZATUGXXMHCJRV-VDKIKQQVSA-N 466.622 4.899 0 1 JJAF C[C@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 28952114 PYYPZMAUJKZZBD-ONOMSOESSA-N 486.612 4.556 0 1 JJAF COCOC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1 40411214 HLOQFDAATGAIOL-UHFFFAOYSA-N 498.587 4.841 0 1 JJAF O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCCNc1ccnc2cc(Cl)ccc12 40880213 AWINNCKSWGRNDJ-UHFFFAOYSA-N 459.358 4.504 0 1 JJAF COC(=O)[C@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 43509967 WEGJVZIRVIPNFO-AQDIWUSSSA-N 472.622 4.690 0 1 JJAF biogenic Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)O 66112489 HEIDRJCIGVPEET-XMMPIXPASA-N 450.922 4.807 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 72176903 OXDJFQRPOQMJRA-GOSISDBHSA-N 478.496 4.705 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680434 HSUTUXIRAOUEMZ-KYTVRQNUSA-N 499.627 4.571 0 1 JJAF COc1cccc(-c2cccc(-c3nc(C(=O)O)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)c1 95872587 SQSYVIJPLUBFQG-LUWBXXKHSA-N 494.613 4.824 0 1 JJAF Cc1ccc(CNC(=O)[C@H](CCO)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 96915194 DFHUIBOWKKVBAK-NDEPHWFRSA-N 454.614 4.960 0 1 JJAF CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1-2 96932765 OKGJYALNJVIYQI-UHFFFAOYSA-N 463.534 4.549 0 1 JJAF COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](C(N)=O)CC4)c3n2)cc1 101468144 NZNGPQXBCNZDCZ-JCNLHEQBSA-N 475.528 4.678 0 1 JJAF O=C1CC(=O)N([C@@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 101677945 NNJWHZVJWCHNGX-NORZTCDRSA-N 462.390 4.636 0 1 JJAF O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccc(Cl)cc2s1 103197417 GNBFUUFKXHOSMO-UHFFFAOYSA-N 470.919 4.837 0 1 JJAF COc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2nc(SCCN(C)C)nc(O)c21 103531622 TVWXJKFYFPDJPM-GOSISDBHSA-N 454.596 4.695 0 1 JJAF C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)O[C@@]7(C)O[C@]5(CC[C@]34C)C[C@@]67O)O2)OC1=O 137314552 IISQMPHXBJMGAR-DHFUNLIMSA-N 488.665 4.958 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccc1C)CC2 143897801 SIKKNXZZSRPGLD-UHFFFAOYSA-N 461.533 4.954 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H]1COc3ccccc31)CC2 144134768 NFYUOMKJWSNNHS-SFHVURJKSA-N 475.516 4.579 0 1 JJAF COc1ccc([C@@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F 148507301 OPTJHAAZKYNBRY-AOMKIAJQSA-N 493.555 4.562 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)cc2Cl)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720850 AJOJCKMEUYOPBY-XZOQPEGZSA-N 486.378 4.989 0 1 JJAF Cc1cc(C)cc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c1 204610915 MEWKSPMJBAVCEX-AREMUKBSSA-N 453.542 4.890 0 1 JJAF COc1ccc([C@H]2Oc3cc(O)c(C/C=C(/C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O 238773440 HXSRAKGAZOSYEH-MEDHUHAMSA-N 454.519 4.725 0 1 JJAF C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CCC(=O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O 255286922 ZFTRSHQMBROXDO-WHJLSUFCSA-N 484.677 4.786 0 1 JJAF O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCCC4)C=C[C@H]23)cc1 299838334 UPVLUCLFYXJYAO-RRPNLBNLSA-N 498.631 4.802 0 1 JJAF Nc1nc(Cl)c2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc2n1 586948008 BENUQXVBIZKNPD-UHFFFAOYSA-N 492.948 4.849 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@H]2CCCC[C@H]21 587026582 LQEVFFYJBNYGLZ-HUVFLSCGSA-N 464.635 4.532 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3[nH]c(O)nc(NCc4ccccc4)c-3n1)N2 587031428 NPAKLMFBAMABSV-QQFZQELXSA-N 493.618 4.749 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1 587124413 WTIMCWICTNPHAA-UHFFFAOYSA-N 473.542 4.973 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587150709 DUSRIOGXIMMGDC-JKSUJKDBSA-N 455.486 4.922 0 1 JJAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345348 FBVUTFJHUATYTI-FIPFOOKPSA-N 492.499 4.528 0 1 JJAF CNc1ccc(Br)c2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccccc1C2=O 587372131 OBISRPCKBMVOSS-DEOSSOPVSA-N 463.331 4.835 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)[C@H](c1ccc(OC)c(OC)c1)O2 587407083 AGDWQIQUWBNAFP-NSOVKSMOSA-N 473.525 4.877 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc[nH]n3)c(=O)c3ccccc23)c(O)c1 587664209 YUXJATSQQMDBAO-UHFFFAOYSA-N 459.550 4.587 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(I)cc32)N1 587732778 MRSGMVAPIAEXAQ-MLCYQJTMSA-N 472.139 4.917 0 1 JJAF COc1ccc(I)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587738226 LPQAVWJRHIFVDT-XLFHBGCDSA-N 476.127 4.825 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)N1 587765960 LMVQTJXYQRELOA-FPTDNZKUSA-N 469.395 4.508 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2Oc2ccc(S(N)(=O)=O)cc2)N1 587840869 NNHUUROLJVZXJF-MCMMXHMISA-N 491.382 4.652 0 1 JJAF COP(=O)(C[C@]1(COc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21)OC 587849098 JNECSSCPRAAEEX-XOBRGWDASA-N 472.291 4.883 0 1 JJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587933980 CNHSUCAAQJOIAI-UHFFFAOYSA-N 475.570 4.953 0 1 JJAF COc1ccc2c(c1OC)[C@]1(c3ccccc3C(=O)c3oc4cc(O)ccc4c31)N(C)[C@H](C)C2 962577297 YEYHZJWDIXCELG-JMGYQRAPSA-N 455.510 4.868 0 1 JJAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962637145 KKJQTOXILJCVAO-UFHPHHKVSA-N 458.627 4.553 0 1 JJAF COc1c(Br)ccc(Cl)c1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962641977 YZWHVXWEICFNQS-KSSFIOAISA-N 494.691 4.872 0 1 JJAF CC(=O)N(c1ccc(C(F)(F)F)cc1)c1nc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)cs1 962924587 KYZKYZRNABXMAG-OAQYLSRUSA-N 488.535 4.783 0 1 JJAF CCC(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4ccccn4)c3)ncnc2cc1OC 1772592211 KABLMFMHWJFKIW-UHFFFAOYSA-N 453.506 4.524 0 1 JJAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772633688 QOVIRSRSZJKFQD-IEBWSBKVSA-N 476.543 4.870 0 1 JJAF O=S(=O)(NCCNCc1ccc2cc(-c3cccnc3)ccc2c1)c1cccc2cnccc12 1857586013 CACFDXCYYOBHIN-UHFFFAOYSA-N 468.582 4.518 0 1 JJAF O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2F)CC1 1857586370 QCAVICZZIMJCCB-UHFFFAOYSA-N 467.610 4.870 0 1 JJAF COc1ccc([C@@H](OCCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)c2ccccc2)cc1 1857752947 PTEHKMYYCGEPMW-ZEQRLZLVSA-N 463.555 4.774 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3C)cc2)cc1 1857774533 JGGUTUIYDPVIQU-UHFFFAOYSA-N 478.614 4.886 0 1 JJAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@H]3[C@@H](c4cc(O)cc(O)c4)c4c(O)cc(O)cc4[C@H]23)cc1 2356396098 AMHRWLDAWMVQMW-VUTHXJGOSA-N 486.476 4.772 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H](C(C)(C)O)[C@H]4C[C@]3(C(=O)O4)[C@H](O)C[C@@]21C 2356551178 TUGGKIJIUJBTCO-ULSNOVRESA-N 488.709 4.706 0 1 JJAF Cc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C)C(=O)CCc1ccccc1 61906118 ZFJUULRFDBWZQU-UHFFFAOYSA-N 479.584 4.692 0 3 JJAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61925685 KJUUCLUYYFTCMP-QFIPXVFZSA-N 481.039 4.559 0 3 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 767257 VFRPHRHTNGEZKS-RPLLCQBOSA-N 474.557 4.553 0 1 JJAF CCc1ccc([C@H]2CN3C(=O)CN(Cc4ccco4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2128052 KCFDBDXVRJFLDM-SKCUWOTOSA-N 453.542 4.555 0 1 JJAF biogenic COC(=O)c1c(C)c2c(c(C)c1OC(C)=O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2 3978808 ZZOHESAZWNSSSI-UHFFFAOYSA-N 455.246 4.661 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4153590 FXNWFSFLRHBVCD-AINZQOOMSA-N 452.595 4.824 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4214892 LQVCWAREJSTNGT-FGZHOGPDSA-N 451.970 4.622 0 1 JJAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)C2CCCCC2)=NN1 6144144 PMNVVKUHKPNXNR-UHFFFAOYSA-N 452.425 4.671 0 1 JJAF O=C(O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442082 DHYURGXXTBBTRE-QGZVFWFLSA-N 451.372 4.596 0 1 JJAF CC(C)N(CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C(C)C 14964427 YKWWSOSEACKOKF-UHFFFAOYSA-N 473.639 4.595 0 1 JJAF COc1ccc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O 15122018 HXSRAKGAZOSYEH-WFQOKMFZSA-N 454.519 4.725 0 1 JJAF CC(C)(C)NCCCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28332273 ZCTNOCFAKKJUCT-VWLOTQADSA-N 495.664 4.994 0 1 JJAF OC[C@@H]1C[C@H](Cn2cnc3c(Cl)ncnc32)c2c(-c3ccccc3)nnc(-c3ccccc3)c21 28635915 XIZUZKUUKSRENF-MOPGFXCFSA-N 468.948 4.867 0 1 JJAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140075 KTUDWPVXFIWEPN-MYDTUXCISA-N 499.737 4.539 0 1 JJAF C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1OCCCCN(C)C 40900511 ZAXKBBJFFSPEFV-UHFFFAOYSA-N 483.410 4.828 0 1 JJAF O=C(N[C@@H]1CCN(CCCOc2ccnc3cc(Cl)ccc23)C1)c1ccc(Br)cc1 45201402 FOUWBHMWZLDCIS-LJQANCHMSA-N 488.813 4.924 0 1 JJAF O=C(CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccc(Cl)cc1 45335405 CIAFLXLTWDWHDO-UHFFFAOYSA-N 452.782 4.814 0 1 JJAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(N)Cc2ccccc2)nn1 70463216 YQODZBPOTODLDP-MHECFPHRSA-N 478.490 4.631 0 1 JJAF O=C(O)CC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21 73195950 WOHMVIBHCWICGW-UHFFFAOYSA-N 485.340 4.805 0 1 JJAF CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1 73198756 PURYJFFLQNINCL-NSCUHMNNSA-N 499.615 4.659 0 1 JJAF CCOP(=O)(OCC)[C@](O)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O 82052680 XSBRGQVQITVUBS-IBGZPJMESA-N 452.421 4.534 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(C)cc3)nc(N(CCO)Cc3ccccc3)n2)cc1 82066577 GFKJAXOEOGRCQZ-UHFFFAOYSA-N 471.561 4.592 0 1 JJAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143786 PDPGJWQHFBSOHD-RBUKOAKNSA-N 482.625 4.810 0 1 JJAF O=C(NC1CCCCC1)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181912 OULJIOVABHNMMO-XMMPIXPASA-N 467.654 4.878 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82220253 PUHJVJHNBZVSPK-DLXJUEFZSA-N 482.543 4.734 0 1 JJAF COc1ccc(SC[C@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(OC)c1 84706204 MWGKWPDLGDQBLY-RUZDIDTESA-N 493.669 4.805 0 1 JJAF COc1cc2c(c3ccc(O)cc13)OC[C@@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)[C@H]2O 85592984 BQSFWXRYGTXURL-GJHDXROTSA-N 478.541 4.660 0 1 JJAF biogenic,in-vitro C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@H]4C[C@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 85854222 OTCSBULKTTUVHL-JIZVNMQQSA-N 460.611 4.649 0 1 JJAF in-man CCCCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 95586168 NVZMDBQREWGWJI-XELDOGJXSA-N 481.677 4.948 0 1 JJAF C=COC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1 95920623 RIZICIJVRFSMJP-UHFFFAOYSA-N 460.577 4.728 0 1 JJAF in-vitro COC(=O)[C@H]1[C@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2C/C=C/I 101985661 IFHWCFRFKGCQMZ-NXWBANHXSA-N 453.364 4.868 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H]1CCOc3ccccc31)CC2 143804158 KDGKIROMSZLEEQ-IBGZPJMESA-N 489.543 4.970 0 1 JJAF O=S(=O)(NCc1ccccc1Cl)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1 199315649 YEXTZQAIKBSIKH-UHFFFAOYSA-N 498.457 4.735 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 201108043 TXKJCYNWJXCNRY-MWMGYGRKSA-N 461.606 4.777 0 1 JJAF CCNC(=O)Nc1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 204095330 HCVONQVEGXHJOH-UHFFFAOYSA-N 473.936 4.756 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@H](Cn5ncc6cnccc65)C4)cc23)ccn1 219514921 BOHBNVKSQSHMNB-AVRDEDQJSA-N 465.561 4.667 0 1 JJAF Oc1ccc([C@H]2c3ccc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]2O)O[C@H]3c2ccc(O)cc2)cc1 238772540 PFSYEVXKEQDDME-VWEWBFCZSA-N 454.478 4.954 0 1 JJAF C[C@H]([C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(C)C(=O)C[C@H](CC(=O)O)C(=O)O 253695143 MKPPODPKGOWVRL-ZTQAJYAQSA-N 466.361 4.732 0 1 JJAF CC(C)(C)OC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3[S@]2=O)cc1 299825567 LQWSSUMUPPIATP-UUWRZZSWSA-N 480.542 4.536 0 1 JJAF CS(=O)(=O)Nc1ccc(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)cc1 586950143 BGEOAWYZBFDENX-UHFFFAOYSA-N 472.364 4.943 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)cc2)c(C)c1C 586950967 OJGIHMXBOSVNTI-UHFFFAOYSA-N 497.642 4.976 0 1 JJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(OCc3ccccc3)cc2[nH]1 586964705 BXAACDAMNHKBPL-UHFFFAOYSA-N 459.579 4.599 0 1 JJAF COc1cc(/C=C\c2nc3cc(Br)cc(C(=O)O)c3[nH]2)ccc1Br 586976384 IZGPSFHQHBDLKF-HYXAFXHYSA-N 452.102 4.965 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(OCCN(C)C)cc4[nH]3)nc2n1 587114795 HXPLNUCIPMWSBU-UHFFFAOYSA-N 478.544 4.969 0 1 JJAF Cc1nc2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc2cc1Br 587158490 ZBLXCNNYCHHXBA-UHFFFAOYSA-N 481.123 4.766 0 1 JJAF COC(=O)c1cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c(F)c1Nc1ccccc1 587164172 ROJOXBORODXMMN-UHFFFAOYSA-N 489.482 4.649 0 1 JJAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331635 BNLPXLCOFVNNIG-DAXSPHAPSA-N 475.516 4.794 0 1 JJAF COCCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587350058 RAQRMAZMRLIRHN-AOYPEHQESA-N 452.478 4.839 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CC(=O)N3CCCC3)c3ccc(Br)cc13)O2 587373863 VLJNEJWVISZRSV-QFIPXVFZSA-N 482.378 4.623 0 1 JJAF COC(=O)[C@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc2O1 587500343 WIRLKZPAPNJHCF-OFNKIYASSA-N 457.320 4.513 0 1 JJAF CN(Cc1ccccc1Cl)C(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550567 XPIFUFNONBQAQW-WIOPSUGQSA-N 451.906 4.815 0 1 JJAF O=C(C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)Nc1cccnc1 587580233 RZFIPCRZDXCPCR-RPLLCQBOSA-N 452.466 4.673 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587616634 LLXOSPMQPZVYAE-MLKSZZLFSA-N 482.444 4.520 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587711191 GLJXNAIRWIDZPM-IWEMQMMOSA-N 463.656 4.990 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(F)c2I)N1 587739720 VNORRYLXZITUTB-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2I)N1 587740576 YOUFIFQCNANPDK-QGHHPUGFSA-N 460.128 4.991 0 1 JJAF COc1cncc(NC(=O)OC(C)(C)C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587744227 RBHXDSRXUWXYBD-NSPYISDASA-N 466.351 4.962 0 1 JJAF CCOC(=O)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1C(=O)OC(C)(C)C 587751708 AMFWYMPHZWLTEA-CWTRNNRKSA-N 481.362 4.973 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(N3C(=O)c4ccccc4C3=O)CC2)N1 587760170 JDIGFVGIRIFUHF-IZCNLJRESA-N 457.343 4.557 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@@H](C)c4cccc(OC)c4)[nH]c3c2)cc1 587929654 CJMCHOMPNMTHAL-MRXNPFEDSA-N 451.548 4.727 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]1(c1ccccc1)[C@@H](N=O)C(=O)Nc1cccnc1 962400135 SOICQPCLQQBQQT-AHWVRZQESA-N 471.586 4.557 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCN(C(=O)OCc3ccccc3)CC13CC3)N(C)[C@H](C)C2 962571973 PKWYGCJLLJHWPA-XHCCPWGMSA-N 450.579 4.598 0 1 JJAF Cc1ccc(C)c(-n2ncc([C@@]3(C)N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)c2C)c1 962695929 CXKPFIGZWYNWKF-OFNKIYASSA-N 461.459 4.818 0 1 JJAF Cc1[nH]nc2ncc([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)cc12 963013153 JIYAEOCSSLNZGL-GMAHTHKFSA-N 485.931 4.642 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@H](C3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)c3cccc1c32 963023099 ICXPAHHEFHVKLJ-DVECYGJZSA-N 453.627 4.989 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@](c3ccc(F)c(F)c3)(c3ccccc3CN3CCC3)c3cccc1c32 963027302 LCXPASRFSRGESJ-WHLCRQNOSA-N 459.540 4.516 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(C[C@@H](C)NC(=O)OC(C)(C)C)N(C(=O)c1ccccc1N)CC2 963138192 IQUVKBXDTWIEQU-CRYYWNKWSA-N 483.609 4.503 0 1 JJAF CN1CCc2c(Br)cccc2[C@@]1(C)CC(=O)c1cc(Br)ccc1O 963289223 JVPHZSKWEIMLMX-LJQANCHMSA-N 453.174 4.893 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(NC[C@H]2NCCC=C2c2ccc(F)cc2)c(Cl)c1 1772650349 ZRSQFBVQXYEPHN-HXUWFJFHSA-N 479.002 4.594 0 1 JJAF Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1 1857629990 OKLRUWNTEDZYFD-UHFFFAOYSA-N 480.572 4.675 0 1 JJAF O=S(=O)(c1cccc(Br)c1)n1cc(C2=CCNCC2)c2ccc3cccnc3c21 1857751698 CKSMZKIKXQDLPT-UHFFFAOYSA-N 468.376 4.566 0 1 JJAF CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC[C@@H]3Cc1ccc(C(C)C)cc1O 1911586863 ULNULWHGYSMJFN-HXUWFJFHSA-N 466.601 4.848 0 1 JJAF CO[C@@H]1C=CC=CC=CC[C@H](OC(C)=O)[C@@H](C)[C@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356325663 ZDMGJRKPKOPHRY-LIJZWWMWSA-N 483.605 4.616 0 1 JJAF CC(=O)OC[C@]12CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@@H](C1=CC(=O)O[C@@H]1O)O2 15157161 VSNRQJCSNGQROZ-VPHJQAHISA-N 460.611 4.538 0 3 JJAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc3c(c2)OCO3)c1 205232703 KPQODSDPEXYREP-UHFFFAOYSA-N 472.541 4.628 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789572 MSGDTAUQJSJRJN-ZJSXRUAMSA-N 454.586 4.685 0 1 JJAF C[C@@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 2127578 SUSINELVNLFRLF-FQRUVTKNSA-N 492.417 4.905 0 1 JJAF biogenic COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOc1ccccc1 4076609 VGEDABSSFKRFEP-LADGPHEKSA-N 450.922 4.636 0 1 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208365 ZYAGHAFPUISIBN-MJRZITLZSA-N 453.341 4.748 0 1 JJAF COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)cc1 4757123 LFUFFMQQMFBFQU-GJZUVCINSA-N 476.504 4.729 0 1 JJAF Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N23)cc1 16042330 IKZIPXONAIVRDI-GJZUVCINSA-N 465.509 4.730 0 1 JJAF biogenic O=C(CCCN1CCN(Cc2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21 22940102 NCSXQZRMVVURCU-UHFFFAOYSA-N 451.614 4.974 0 1 JJAF CC(C)n1cnc2c(N(Cc3ccccc3)Cc3ccccc3)nc(N3CCC[C@H]3CO)nc21 27417685 IHQBKVAPIQIMIY-QHCPKHFHSA-N 456.594 4.575 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1cccc(C(F)(F)F)c1 28339333 KKLAWYSPFUIZHE-XPIZARPCSA-N 469.481 4.924 0 1 JJAF CCOC(=O)/C=C1\C[C@](C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29466110 OFSHFAWNMHDFOA-RJRUJURLSA-N 473.577 4.765 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(CN)CC3)nc21 34309509 LOKOUXOEVBCGGP-UHFFFAOYSA-N 455.610 4.861 0 1 JJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@](CO)(CCCCNCc1ccccn1)[C@@H]2O 40538180 CNZKIKHSVUYNCS-GLAVCGJZSA-N 464.650 4.553 0 1 JJAF in-vivo CC(C)N(Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40916642 FUPNSCWQMGLFQG-NRFANRHFSA-N 455.336 4.662 0 1 JJAF Clc1ccc2c(NCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1 43205092 KQZFELGIBCDJKD-UHFFFAOYSA-N 473.024 4.934 0 1 JJAF CCOc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1 45189498 ACOITCISEHYNEA-UHFFFAOYSA-N 459.590 4.751 0 1 JJAF CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1 45256210 UHIQNBBDQHKNJV-UHFFFAOYSA-N 475.637 4.746 0 1 JJAF Cc1cccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1C 53151238 DXOBZGMBGHYACS-SANMLTNESA-N 472.629 4.681 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)C=CC(C)(C)O3)c2ccccc2)cc1OC 73224902 BCAUJHJLSXKNAB-UHFFFAOYSA-N 466.559 4.679 0 1 JJAF CCOC(=O)C1CCN(c2nc(NC[C@@H](C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82127015 RYWUQYCPZYWGNV-GOSISDBHSA-N 478.593 4.642 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccco3)n2)cc1OC 82141911 IZECDOCKZDELJJ-GHTZIAJQSA-N 478.593 4.741 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccco2)n1 82142426 PJHCHUDPKQCXGK-UHFFFAOYSA-N 450.539 4.771 0 1 JJAF CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143543 LGTSEOHWQIVJTF-TXPKVOOTSA-N 456.587 4.688 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC 82213426 IYVSPNXZTBDFBZ-DQEYMECFSA-N 480.649 4.638 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@H](c1ccccc1)CN2 82224429 LLAGNTVUWLRGGX-QFIPXVFZSA-N 493.394 4.992 0 1 JJAF Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345776 CNTHYZBTEPPHBC-UHFFFAOYSA-N 488.551 4.750 0 1 JJAF Cc1nc(OCc2c(-c3ccccc3)noc2C)c(Br)cc1C(=O)NC1CCOCC1 143115193 GLYFWZRDCYVIHC-UHFFFAOYSA-N 486.366 4.604 0 1 JJAF O=C(c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1)N1CCC1 144449031 CHSNUCJVBNKKJL-QHCPKHFHSA-N 496.537 4.650 0 1 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VOGZEXUIUWJRPG-QUCCMNQESA-N 485.610 4.664 0 1 JJAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(N2CCC(N3CCCCC3)CC2)nc2ccc(OC)cc12 1772582707 QPFCSGOSZXRPBX-VZYCLNPTSA-N 492.708 4.852 0 1 JJAF NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc3cc(F)ccc3n2)cc1 1857745262 PEDYJUWCBCQNCZ-UHFFFAOYSA-N 462.481 4.680 0 1 JJAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356438840 VIJCVYMDNFFBAQ-ACUZLSGDSA-N 450.704 4.771 0 1 JJAF O=C(N[C@H](CC[C@H](O)CO)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 200550089 LYQRYHZQNQFPFG-URXFXBBRSA-N 485.473 4.723 0 3 JJAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1OC 771375 CDGJOHBZFNNZSQ-DEOSSOPVSA-N 489.616 4.651 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NC[C@H](O)c1ccccc1 771952 GUVFTZOTMZXVKL-UMXIMWEHSA-N 482.939 4.819 0 1 JJAF O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789667 LBJSDOVEELWJKU-DQEYMECFSA-N 493.623 4.583 0 1 JJAF COc1c(OCc2ccc(C(F)(F)F)cc2)ccnc1C[S@](=O)c1nc2cscc2[nH]1 3796069 CHTSNIHRMSFBHW-WJOKGBTCSA-N 467.494 4.934 0 1 JJAF CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C 36478965 DUIYWCMQVXJTIP-XIQYUETKSA-N 494.738 4.542 0 1 JJAF in-vitro CC(C)C[C@H](CO)Nc1nc(SCc2ccc(Br)cc2F)nc2nc(N)sc12 38473196 BAWCTQVXGNPSAG-GFCCVEGCSA-N 486.436 4.681 0 1 JJAF Cc1cccc2c3c([nH]c12)C1(CCN(Cc2ccccc2)CC1)N[C@H](C(=O)NCc1ccccc1)C3 45228808 XFWFTGSSOSUICL-MHZLTWQESA-N 478.640 4.798 0 1 JJAF CC(=O)Nc1cccc(C2CCN(CCNC(=O)c3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1 58590597 SDERZCOZZNDDDM-UHFFFAOYSA-N 499.590 4.732 0 1 JJAF CC(C)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82082218 YKBRKIWFIXNBHK-IBGZPJMESA-N 492.523 4.856 0 1 JJAF Cc1oc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)nc1-c1ccccc1 82175698 IXPHWUNXUCGCGB-GOSISDBHSA-N 457.509 4.615 0 1 JJAF COCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCCc3cccc(F)c3)ncnc21 82179502 BDYYCOTVHAMLQR-UHFFFAOYSA-N 475.446 4.832 0 1 JJAF Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@@](C)(C3)C[C@@](C)(C5)C4)cc2)n1 100641291 GKKUAMSADSOCRC-YMZQTHOJSA-N 454.596 4.521 0 1 JJAF Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(CF)c(-c3cccc4nnsc34)oc12 101691804 VLSKNLVBBCEHSR-OKILXGFUSA-N 464.526 4.891 0 1 JJAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([123I])cc2)cc1 102823060 NIUAGEVCVWHMTA-PIRNEEEYSA-N 488.262 4.566 0 1 JJAF NC(=O)c1cccc2c(N[C@@H](CCN3CCCC3)c3cccc(Nc4ccccn4)c3)ncnc12 114348867 OIUQFNNWKMANNS-QHCPKHFHSA-N 467.577 4.506 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C\CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@@H](C)[C@@H](C)OC(C)=O)[C@H]1C(C)C 138205673 NAAYGGKVCGAQLJ-AJQSAXQESA-N 478.626 4.924 0 1 JJAF CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2C)c1 169353449 RSAMYFUHJKFGCA-IBGZPJMESA-N 479.602 4.885 0 1 JJAF COc1cc2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(F)c4)cn3)c2cc1OC 201570341 RDLDMIMSQRGONA-UHFFFAOYSA-N 475.480 4.602 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cc(-c4ccccc4)c[nH]3)c2)c2cncnc21 221754543 AKAHZGOJQDAPRX-UHFFFAOYSA-N 464.529 4.815 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4cccc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254093811 SFXSYZVVJJLJLE-XTZMYZQDSA-N 483.608 4.695 0 1 JJAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1 299862611 JXWDPTLHNKRBKV-UHFFFAOYSA-N 484.487 4.549 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 299864812 MYBJIOJLCOWPHU-GMAHTHKFSA-N 471.504 4.881 0 1 JJAF O=S(=O)(CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)c1ccc2c(c1)CCC2 586920853 SELUPVWTAHVDOM-UHFFFAOYSA-N 473.314 4.849 0 1 JJAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc3[nH]2)c1 586934937 BARWSYNZWBELMW-UHFFFAOYSA-N 491.495 4.516 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(F)cc(Br)c2[nH]1)c1ccc(Br)cc1 586986688 ZTVFSFCEFDVAPJ-AWEZNQCLSA-N 455.125 4.647 0 1 JJAF COc1cc(OC)c2[nH]c(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)nc2c1 587130911 ZKLUJYSZIFGKGN-UHFFFAOYSA-N 493.518 4.897 0 1 JJAF COc1ccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587334152 HOYCGDUFRLYGNW-WDNOUEQQSA-N 463.505 4.878 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587344263 MJRBKUSWGCHHLJ-AGJHTDJMSA-N 472.516 4.953 0 1 JJAF COc1cc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Cl 587547850 VAWGLDHOIXXSPD-QPPBQGQZSA-N 454.862 4.776 0 1 JJAF COc1ccc([C@]2(c3ccc(N)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587576339 GHPHZTOAPODLAD-LSYYVWMOSA-N 469.493 4.897 0 1 JJAF Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCC(C)CC3)nc12 587585973 AIBMCQGSHNCTBC-ATIYNZHBSA-N 497.551 4.648 0 1 JJAF CCOc1ccc(-c2nn(-c3nc(-c4ccccc4)no3)c(=O)c3ccccc23)cc1OCC 587670043 STDBGZHZQKPTEV-UHFFFAOYSA-N 454.486 4.900 0 1 JJAF Cc1cccc2nc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(Br)n12 587683963 PYECUULVNLGVFW-JDNHERCYSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(Cl)cc2)(C(=O)NC2CC2)N1 587703523 QRTHOBZONZARDC-YTEVENLXSA-N 479.777 4.523 0 1 JJAF COc1nccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1NC(=O)C(C)(C)C 587742401 KWAXXRRPIZFLLP-APPDUMDISA-N 450.352 4.600 0 1 JJAF COc1cccc(OC)c1CN1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587769338 OZYBINGJSFKJCH-HNNXBMFYSA-N 463.391 4.631 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2cc3ccccc3o2)N[C@H](C)Cc2ccc(F)c(Br)c21 587827493 JNIMSHQMGDJMHB-IPQOISQHSA-N 460.299 4.510 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(O)cc1OC(=O)[C@@H]2c1ccccc1 587840007 GXUHEWURWCLUAP-SALVZIAXSA-N 468.322 4.774 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncc(C(=O)OC)c(C(F)(F)F)n1 587856964 ZKBKWMBHBXZTAS-UHFFFAOYSA-N 461.227 4.840 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Nc1ccc(S(C)(=O)=O)cc1 587858771 BCJWQNSMCAGSRI-UHFFFAOYSA-N 454.335 4.739 0 1 JJAF CCOc1cc(C(=O)OC(C)(C)C)c(OC(C)(C)C)n1-c1cnc(C)c(Br)n1 587941345 OCJWWGSYTWHGRQ-UHFFFAOYSA-N 454.365 4.870 0 1 JJAF CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O 653755611 HRJAKFIJFCGKPO-HJOGWXRNSA-N 496.604 4.726 0 1 JJAF CCOCC[C@@]1(C)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962470343 BFJUNSYWLLUGCD-UHSQPCAPSA-N 486.568 4.984 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1c[nH]ccc1=N)(C1CC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670774 GMNUEQHECVVUOC-AREMUKBSSA-N 497.517 4.882 0 1 JJAF Cc1ccnc2c1CCN[C@]21C=CN(Cc2ccncc2)C(=O)[C@@H]1Cc1ccc(Cl)cc1Cl 963087740 LMQICQCRMKMOEG-NVQXNPDNSA-N 479.411 4.848 0 1 JJAF Cc1ccc([C@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1 963170628 BNZCFPGYOIQDTQ-GGAORHGYSA-N 466.931 4.818 0 1 JJAF COc1cc([C@@H]2CC(c3cccc(O)c3)=NN2C(=O)OCc2ccccc2)cc(OC)c1OC 1857568408 PIUNJAUGRWQMFL-QFIPXVFZSA-N 462.502 4.906 0 1 JJAF COc1ccc2c(ncc3nc(N4CCOCC4)n([C@H](C)COC(F)F)c32)c1-c1c(C)noc1C 1857595652 YPXGJDLHYAOKLM-CYBMUJFWSA-N 487.507 4.502 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](C(=O)c1ccccc1)C2 1857651264 JZVUAKBCTNDAJX-NPBSHTHCSA-N 483.608 4.579 0 1 JJAF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3OC(C)=O 2356671122 OMMPWAYKPXWRDV-YPQSIHHBSA-N 460.611 4.524 0 1 JJAF CC[C@@H]1C[C@H]2C=C[C@H]1[C@H]([C@@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)[C@@H]2C1=CCN=C1 2356818796 DWOUAXPQSQUKRZ-HITWJPLNSA-N 465.590 4.700 0 1 JJAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccc4c(c3)CCO4)on2)c(C)c1 61896085 FCYWKDUOFXTFPX-JOCHJYFZSA-N 461.518 4.546 0 3 JJAF CCC[C@H]1[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206041957 IJPZESGPWYCNRC-DDRRAVBJSA-N 454.636 4.858 0 3 JJAF CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccoc1 776429 MJDOQMXHYYJPCY-FQEVSTJZSA-N 462.502 4.690 0 1 JJAF COc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4F)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130781 JNOIPJWSTHDYMO-YUDQIZAISA-N 497.570 4.590 0 1 JJAF biogenic COc1ccc(/C=C/C(=O)N2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 13473036 ZFNSJMUDZCPHCI-SYZQJQIISA-N 492.566 4.937 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3cc(O)c(F)cc3[C@@H]12 13651624 AAFIUUNNZAMWCS-PDIQEPSPSA-N 472.338 4.692 0 1 JJAF CCCCc1ncc(/C=C2\C(O)=NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1 13743407 JVGDBLGTHRLTPK-HYARGMPZSA-N 458.518 4.905 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]341 26002405 XJBFLDPQXFLSAX-ZLEFULGBSA-N 457.614 4.859 0 1 JJAF CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NC(CCc1ccccc1)CCc1ccccc1 27105669 XVLMZQQYJLIZTP-VWLOTQADSA-N 462.634 4.733 0 1 JJAF CCC(=O)N[C@@H](CC)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1 29235885 FLKLCVZAZBAKOJ-LBPRGKRZSA-N 452.458 4.645 0 1 JJAF Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccco2)n1 39960773 ZCXUABLFJXJLGP-UEXGIBASSA-N 467.411 4.775 0 1 JJAF biogenic COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3ncccc23)cc1 40860538 GOUUJVYUPXBGJV-INIZCTEOSA-N 462.477 4.624 0 1 JJAF O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@H]1CN1CC[C@H](O)C1 45229977 TTZSQLGGZAEPDK-UIOOFZCWSA-N 480.612 4.958 0 1 JJAF CC(C)OC(=O)O[C@@H](C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741695 UCFYFHDDIMODCA-KRWDZBQOSA-N 491.968 4.921 0 1 JJAF CCOC(=O)c1cccn1Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 95573839 DGRFPBKXAWBWPW-UHFFFAOYSA-N 461.440 4.933 0 1 JJAF CN(C)CCOc1ccc(-c2nc(-c3ccc4ccc(=O)[nH]c4c3)c(-c3ccncc3)[nH]2)cc1 95592881 CGLHYFAHAKXJPK-UHFFFAOYSA-N 451.530 4.588 0 1 JJAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3sccc3n2)cc1 100098651 BOCKHNDSVLBIHB-OALUTQOASA-N 458.547 4.765 0 1 JJAF CC1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C/C=C\1 137572590 CMYNODDHYRKQSA-UDBQFFSXSA-N 475.651 4.652 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cnc(C(F)(F)F)cc1Cl 146052515 ZXKPBRGUKFSUKI-SUMWQHHRSA-N 498.933 4.591 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cccc(OC(F)(F)F)c3)cc1[C@]21C=C(N)N(C)C1=O 146791445 NVUQPZCQVJZOJR-GATLKJJBSA-N 472.507 4.894 0 1 JJAF c1ccc(CN[C@]23[C@H]4[C@@H]5[C@@H]6C[C@@H]4[C@@H]4[C@@H]6[C@H]([C@@H]42)[C@]5(NCc2ccccc2)N3Cc2ccccc2)cc1 195412019 XJBLVGYTMDTSJO-GIYSDFJOSA-N 459.637 4.862 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCCc1ccccc1 206861814 PGEKJUSAUFELLK-OAQYLSRUSA-N 472.950 4.587 0 1 JJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C)nc12)C(=O)C1CC1 208540688 XWCKUAHJFCUAHJ-UHFFFAOYSA-N 459.468 4.874 0 1 JJAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 219328834 UOBRAQZAMMCPIL-XMMPIXPASA-N 461.558 4.896 0 1 JJAF CC(C)Cn1c(C(=O)N(C)C)cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c21 222321964 NRHMVWKDCJYCTG-UHFFFAOYSA-N 451.962 4.587 0 1 JJAF CCn1cc(-c2ccc(-c3c4c(nn3C)C[C@H](C)c3cnc(Nc5ccn(C)n5)nc3-4)cc2)cn1 224958359 QJWZXYIVWQUAAO-INIZCTEOSA-N 465.565 4.564 0 1 JJAF O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1)[C@@H]1CCc2ccccc2C1 253694239 AYQQLDSQIWJEDR-VHFRWLAGSA-N 490.669 4.846 0 1 JJAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@H]2CCc3ccccc32)cc1 261130166 KZVKGPJADMQNID-SVBPBHIXSA-N 486.612 4.658 0 1 JJAF CC(C)CN(Cc1ccccc1)S(=O)(=O)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1 299828723 SQJZVZYIMPRQHL-UHFFFAOYSA-N 471.644 4.745 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 299875301 CSPNLYGPJOWJKR-JLFWUPFSSA-N 450.579 4.507 0 1 JJAF Cc1ccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 473085492 WXIAQMVUQRKFRK-PUAOIOHZSA-N 480.540 4.526 0 1 JJAF COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCC[C@@H]32)cc1 473086712 CLNISIBMROADFZ-NRFANRHFSA-N 473.602 4.562 0 1 JJAF CC1(C)CC[C@@]2(CO)[C@@H](C1)[C@H]1[C@H](O)C[C@@H]3[C@@](C)(CCCO)[C@H](C(C)(C)O)CC[C@@]3(C)[C@]1(C)C[C@H]2O 473248678 PVEQPVMWBILXRP-YIJFMCFCSA-N 494.757 4.525 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586936346 LWCMVFGLNUQOJS-NSHDSACASA-N 461.506 4.509 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587044028 XTTWHUADDRTYNT-SFHVURJKSA-N 479.027 4.637 0 1 JJAF COC(=O)[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)CN1C(=O)OCc1ccccc1 587097671 PAAZLYOQRVSZPM-XMMPIXPASA-N 492.531 4.991 0 1 JJAF COC(=O)[C@H]1Cc2nc3cccc4c3c(c2[C@H]1C(=O)OCc1ccccc1)-c1ccccc1C4=O 587105664 DEMCDDVTHVTTBR-CPJSRVTESA-N 463.489 4.619 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)cnc(Cl)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240042 PXJFFLUPHIXVRT-SAUNLDPVSA-N 485.810 4.929 0 1 JJAF COc1cc(Br)c2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323834 MUCLQSHMJNMRNW-WMZHIEFXSA-N 484.277 4.509 0 1 JJAF COc1ccc(Br)c2c1NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324508 QXGJFOAPLVLQAA-JPYJTQIMSA-N 484.277 4.509 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCN([C@@H](C(=O)O)c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)cc1 587337380 RIQMBKDJKFUONY-DNQXCXABSA-N 479.479 4.690 0 1 JJAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339429 UAWASWWECKZLNH-UFHPHHKVSA-N 466.468 4.543 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CCc4ccccc4)c4ccc(Br)cc41)[C@@H](C2)C3=O 587419154 SRWJVSGKYPSPBR-RXFWQSSRSA-N 490.353 4.690 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1)([C@@H](C)N1C(=O)CCC1=O)CC2=O 587457106 FEJJSHYVOJTVSX-JBEBIEQOSA-N 486.362 4.505 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccccc1NC(=O)C(=O)OCC)CC2=O 587471929 XHJNPJDRHRRRKF-NDEPHWFRSA-N 473.525 4.755 0 1 JJAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587536100 RIKRAXJQVZHVOR-NSOVKSMOSA-N 472.493 4.706 0 1 JJAF Cc1c(O)cc2c(c1O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C1=C(O2)[C@@H](O)Oc2ccccc21 587536711 VXVNFFZSZOOSPR-VMPREFPWSA-N 484.504 4.660 0 1 JJAF COC(=O)C[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549588 RABKREYJLAUICG-NZQKXSOJSA-N 458.388 4.831 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCCCC1 587597035 UCSAMWRFSBYLOR-NAKRPHOHSA-N 475.541 4.968 0 1 JJAF Cc1nn(CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1Br 587653015 BGVLLLMXXDOARW-UHFFFAOYSA-N 487.304 4.648 0 1 JJAF Cc1cc(C(F)(F)F)nn1CCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655769 QLLJKRSILWBGQC-UHFFFAOYSA-N 462.378 4.596 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](COC(=O)c2ccc(N)cc2)(c2ccccc2)N1 587746282 MBWPMADQWYZQEI-IZHWHUGBSA-N 469.354 4.805 0 1 JJAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1C(N)=O 587749723 QGDKCAKNPRHRCW-JBEBIEQOSA-N 499.380 4.898 0 1 JJAF CCOC(=O)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1C(=O)OC(C)(C)C 587755128 OGOUUEJUYYIKAB-CWTRNNRKSA-N 481.362 4.973 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1ccccc1N(CC(=O)O)c1ccccc12 587765682 DKOQSJDYZFCDCB-AWEZNQCLSA-N 467.338 4.950 0 1 JJAF COC(=O)c1cc(-n2c(O)cc(-c3ccc(OC)cc3)c2O)c(Cl)cc1Br 587936151 GDGOSOOEWWEGQS-UHFFFAOYSA-N 452.688 4.767 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]12c1ccccc1C(=O)c1ccc(C(=O)O)cc12 962375198 RUFRSIZCEGPUOD-HHHXNRCGSA-N 454.551 4.679 0 1 JJAF CCCCCC[C@@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@]12c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962642155 YQAHOJUMCYCHRY-OWDCXRFMSA-N 480.653 4.684 0 1 JJAF Cc1nc(C)c2c(C)c([C@@]3(C)N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)sc2n1 962705023 IYXZFSWLEXKPFH-QRWLVFNGSA-N 453.461 4.637 0 1 JJAF Cc1ccc([C@@]2(c3cccc(C4OCCO4)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962729651 ISLRXRSKKDIGIS-OZXSUGGESA-N 467.487 4.978 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](c3ccc(CN4CCCC4)cc3)(c3cccc(F)c3)c3cccc1c32 963036634 XUMHYISXROULHR-LGGPFLRQSA-N 455.577 4.767 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]21CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 963270176 NULKOPFTCLSFEO-HZGSUGKUSA-N 472.069 4.986 0 1 JJAF O=C(Cc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(C(F)(F)F)c1 1772577529 FSICQIVWEALEIS-QFIPXVFZSA-N 497.473 4.638 0 1 JJAF COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2OC)cc1 1772597950 WXYAGMBLAJCNIH-UHFFFAOYSA-N 464.543 4.712 0 1 JJAF Cc1ccc2cc(C(=O)Nc3cc(NS(=O)(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1 1772602248 RBCXMERSSJSPCO-UHFFFAOYSA-N 489.553 4.676 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccccc1 1772640281 LQMQDLYPMZBDEL-JOCHJYFZSA-N 469.969 4.612 0 1 JJAF Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(Br)cc3)n4C)ncnc21 1857632634 IIGCHZKZMHIAOD-UHFFFAOYSA-N 450.300 4.548 0 1 JJAF CC(=O)O[C@@H]1C=C2CC(=O)[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC(=O)[C@@H]3[C@@]2(C)CC1 2356733624 KUSQWTOLHRAUNV-HKMMBEHISA-N 484.633 4.643 0 1 JJAF COC(=O)C[C@@H]1[C@H](C)C(=O)c2cc3c(nc2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 2356832411 IAXSBLMYZFTUQB-XIRDHUNZSA-N 463.530 4.598 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 768702 SBWWMHKJWOBLPS-LLZJGCNPSA-N 478.976 4.550 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)ccc1OC 772743 NTUZXYPUERASTF-ISKFKSNPSA-N 468.937 4.791 0 1 JJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1 777252 NTOFQRFAFOFMOV-UHFFFAOYSA-N 468.550 4.646 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCc1ccccc1F 792230 PQZOJIBAMCKZNO-VXMXIZIFSA-N 480.624 4.934 0 1 JJAF CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1 3801094 KLEPCGBEXOCIGS-ZJSXRUAMSA-N 469.563 4.521 0 1 JJAF in-man CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216436 CPGBSSVZHVUVNZ-NMNUPHIUSA-N 473.614 4.835 0 1 JJAF CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc(-n3nc(C)cc3C)c1)CCO2 11881366 TVQNTYWVMCCFFZ-UHFFFAOYSA-N 495.627 4.941 0 1 JJAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCCCC(=O)O 26504967 VUXUVFLJZDSQCW-NHCUHLMSSA-N 454.567 4.790 0 1 JJAF Cc1cn2c(nc1=O)O[C@H]1C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 29399691 QGWFVDWBPROXTQ-OHSXHVKISA-N 466.537 4.609 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)O)co2)cc1 82074180 STUJQEXJLKAOAV-HSZRJFAPSA-N 466.534 4.701 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3ccccc3c2)n1 82075480 ZBDLGXNKCQAMKG-DEOSSOPVSA-N 465.509 4.745 0 1 JJAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/CCCC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C 84619700 RALXUFVWILFUQT-KATMXRAHSA-N 463.618 4.762 0 1 JJAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)c3ccccc3OC(C)=O)cc2C1 84707044 RPPPFGVXJJGCKP-QHCPKHFHSA-N 499.972 4.818 0 1 JJAF OC[C@@H](CN1Cc2ccc(C(F)(F)F)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1 89455465 QRWILOLSJSALOC-HXUWFJFHSA-N 463.475 4.542 0 1 JJAF O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCC1 95665726 IUJJETMIAXNUGX-OFNKIYASSA-N 461.480 4.751 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 95688970 WIPGFEBUHVDPHK-UNVFRBQDSA-N 499.627 4.571 0 1 JJAF CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1 96173225 VDIYSQAVZINRJH-OBTVHEKISA-N 469.025 4.775 0 1 JJAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCCN1CC=C(c2c[nH]c3ccccc23)CC1 96909809 IIDNDTOKCQTSIB-QFIPXVFZSA-N 452.558 4.671 0 1 JJAF O=c1oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc2c2c1CCC2 103268608 VOWFVFMTAXQBOU-UHFFFAOYSA-N 475.614 4.873 0 1 JJAF CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cn(C)nc2C)C2=C(O)CC(C)(C)CC2=N1 104691371 QVEPPWARJBFXTI-FQEVSTJZSA-N 484.398 4.969 0 1 JJAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(C(F)(F)F)c2)CC3)n1 141182848 VKASQTLXSYSDGQ-UHFFFAOYSA-N 453.472 4.545 0 1 JJAF CC(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c1 148014850 CGMKDDSJYWMDOQ-UHFFFAOYSA-N 467.398 4.625 0 1 JJAF O=C(OC[C@H](O)CO)[C@@H](Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1 169321229 LOICFMWFLIOEOJ-GCJKJVERSA-N 463.313 4.802 0 1 JJAF O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697239 HAMNVKXXPQTQTJ-UHGJSFDGSA-N 492.616 4.631 0 1 JJAF CO[C@H](C)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2ccc(C(F)(F)F)cc2F)n1 221908860 IAZOCXPCSBFWIH-IMSIIYSGSA-N 462.831 4.821 0 1 JJAF CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1 223775728 MGRJEGAUWXSZGM-GFCCVEGCSA-N 463.604 4.927 0 1 JJAF in-vitro CC1=CC[C@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]3O)[C@@H]2C)O[C@@H]1C 255224184 KVOZEAQGUZJOOD-BMPLADDXSA-N 487.681 4.610 0 1 JJAF O=C(C[C@@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261179675 VTFHJUTXAYAVPD-PMVMPFDFSA-N 456.627 4.619 0 1 JJAF C[C@H](CC(=O)[C@H](O)C(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC[C@H](O)C4(C)C)CC3=CC[C@]12C 299819163 BLFKBZDMCGJGMK-QPFMOGOQSA-N 484.677 4.699 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 586929795 AOMLEBBWWSWUMJ-UHFFFAOYSA-N 492.317 4.922 0 1 JJAF O=[S@@](Cc1nc2cc(I)cnc2[nH]1)C(c1ccccc1)c1ccccc1 586961316 ULFIQKWKWSULAU-SANMLTNESA-N 473.339 4.601 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c(F)cnc(Br)c3[nH]2)ccc1Cl 586963692 NDCGBVQVIYAXKL-UHFFFAOYSA-N 495.765 4.644 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc4ncccc4c3[nH]2)C[C@@H](C)O1 586969001 RUYPWLLCBQVSGN-IYBDPMFKSA-N 456.575 4.960 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4nccc(Br)c4[nH]3)cc2cc1Br 586998404 IUPNONNDPADYEQ-UHFFFAOYSA-N 465.101 4.655 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C/c5ccsc5)[nH]c4c3)cc2)CC1 587024726 BDUABNGGQGGPSG-RUDMXATFSA-N 457.603 4.795 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587091563 LDTWLNQTPJEUBJ-UHFFFAOYSA-N 496.433 4.615 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc6c(cc5[nH]4)OCO6)c3n2)cnn1C 587130526 TXQJAXVRDBIBQB-UHFFFAOYSA-N 477.475 4.609 0 1 JJAF Fc1cc(F)c2[nH]c(-c3ccc(I)c(I)c3)nc2c1 587179431 VPVOUSALEUORKQ-UHFFFAOYSA-N 482.009 4.717 0 1 JJAF CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(Br)cccc21 587325004 WCFNCDGFGHPOQI-XXBNENTESA-N 468.278 4.525 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(OC(F)(F)F)ccc32)[C@@H]1c1ccc(F)cc1 587327811 HTWNRRWVUPPHAR-KNQAVFIVSA-N 459.351 4.636 0 1 JJAF CCOC(=O)COc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587347038 KUCNTBNHSSJOKG-AZGAKELHSA-N 450.462 4.748 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(Br)c(Br)c4c(c31)CCO4)O2 587370582 GORQWKOTMAQJFZ-FQEVSTJZSA-N 479.168 4.844 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587449143 AICOWESOGAAPIQ-MEBOPQTQSA-N 468.505 4.793 0 1 JJAF CCOC(=O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587583288 RGOGXNWAKHNEGX-IGKIAQTJSA-N 473.525 4.875 0 1 JJAF CCc1cc(=O)oc2cc(OC[C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc12 587613493 YEYKGIGOORHDQT-SHQCIBLASA-N 458.466 4.860 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cn4c(C)cccc4n3)c(=O)c3ccccc23)cc1OCC 587671125 XXKMJMMMCQXMIR-UHFFFAOYSA-N 468.513 4.506 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c[nH]c3ccc(Br)cc3c2=O)N1 587678779 CZVFKZVZUNWUNS-CFMSYZGJSA-N 480.175 4.990 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587768296 UIZWVBOMOARYFA-FMKFIRIRSA-N 458.375 4.533 0 1 JJAF CCCCN1CC2CN(CCCC)CC(C1)C21N[C@H](C)Cc2ccc(F)c(Br)c21 587775767 UYHLTGJBGAPJEY-MQKVROSBSA-N 466.483 4.782 0 1 JJAF COC(=O)c1ccc(OC(C)C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587795637 RUVJHLTYWCPAFF-MCMMXHMISA-N 450.348 4.960 0 1 JJAF COC(=O)c1cc(Br)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587842870 GVCUNCBGCNVPOG-JKYUHCHBSA-N 463.166 4.822 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 587865170 YTHMEPZJYLSUSI-UHFFFAOYSA-N 487.459 4.580 0 1 JJAF COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587935823 JNDMLPZOMUWPOB-FPTDNZKUSA-N 471.966 4.863 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2c3ccsc3CCN2Cc2cccn2C)c1 962370779 GTTRVNVDTMXTFE-DEOSSOPVSA-N 463.559 4.808 0 1 JJAF CC(C)(C)OC(=O)Nc1cnc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cn1 962955876 MXPNLYRXIQMCAV-LJQANCHMSA-N 464.488 4.583 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccc(Br)cc2OC(F)(F)F)N1 962973224 JPBBMCXLTQXSOM-XHDPSFHLSA-N 486.618 4.968 0 1 JJAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 1772605563 OFDHKZMZEXORRX-QHCPKHFHSA-N 455.646 4.723 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cn4)cn3n2)c(-c2ccc(F)cc2)n1 1772623042 MEMSRUBDWJXYSB-UHFFFAOYSA-N 481.413 4.602 0 1 JJAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NC(C)(C)C)c1sc(=O)n(C)c1-2 1911582733 SUIDNIZSCOBWIV-LJQANCHMSA-N 484.021 4.973 0 1 JJAF CC(=O)O[C@H]1[C@@H]([C@@H](C)C2=NC[C@@H](C)CC2)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356380987 XGOUEPHPVOIPFI-MWOWLENMSA-N 471.682 4.946 0 1 JJAF CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 95603433 WAOTWIZJUBXSEE-QFIPXVFZSA-N 483.628 4.690 0 3 JJAF CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc2c(C(=O)O)cccc2[n+]1[O-] 1540858 HKILVSYZMRJZQL-UHFFFAOYSA-N 482.500 4.548 0 1 JJAF CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1 3972024 IWNZFRIMIJVODM-DEOSSOPVSA-N 453.535 4.689 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)cc(OC)c1 4078924 ZCDYCSORWIGFND-ZCYQVOJMSA-N 464.949 4.808 0 1 JJAF CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2c1C 9673207 WKIPITWCGDNMDT-HDICACEKSA-N 484.618 4.737 0 1 JJAF COc1cc(OC)nc(O[C@H](C(=O)O)C(OCCC(C)(C)C)(c2ccccc2)c2ccccc2)n1 13756051 PPUGAGCZTJDLOJ-HSZRJFAPSA-N 480.561 4.722 0 1 JJAF CC1(C)[C@H]2CC=C(CN3CCC(N4CC(=O)N(c5cccc(C(F)(F)F)c5)C4=O)CC3)[C@@H]1C2 28957108 UETZWSBVVCKWJA-UWJYYQICSA-N 461.528 4.931 0 1 JJAF CC(=O)O[C@@H](c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1)C(C)C 29247743 HVKGSDLRAUTNEI-QGZVFWFLSA-N 453.442 4.928 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(F)c3F)cc2)cc1N1C[C@H](C)N[C@H](C)C1 35821597 ZSLRFWMTEFNWEG-CALCHBBNSA-N 487.572 4.628 0 1 JJAF CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1 45253294 KEOBPYSSOKMMOK-UHFFFAOYSA-N 475.511 4.955 0 1 JJAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(I)c2)cc1 66111950 VKXLKCYWLXHZOJ-UHFFFAOYSA-N 492.260 4.566 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1 72114467 AWTZZGULCLAXKO-QHCPKHFHSA-N 492.620 4.896 0 1 JJAF FC(F)(F)c1cccc(CNc2ncnc3c2nc(-c2cccnc2)n3C[C@@H]2CCCO2)c1 82178852 CQGLHQKZEDBPQX-SFHVURJKSA-N 454.456 4.698 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccccc2F)cc1Cl 82190845 HJHRUTKVPGSVQU-UHFFFAOYSA-N 479.943 4.534 0 1 JJAF COCCC[C@H]1Oc2ccc(OC)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC3CCCC3)cc2[C@H]1O 85592960 LTZUTNPQMVWMEZ-FJUXYKJISA-N 484.589 4.596 0 1 JJAF biogenic,in-vitro CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 118937426 KOYNICXFSFFIPU-WEJNEFSASA-N 452.591 4.589 0 1 JJAF endogenous,in-man O=S(=O)(c1ccccc1-c1ccccc1)N1C[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1 167172069 TUZIVJUEUMJDTR-RTBURBONSA-N 473.520 4.524 0 1 JJAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1 169358169 UXVXSJBUVDBIMX-YBONLXMKSA-N 498.671 4.680 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4nccs4)cc3)[C@H]2c2ccccc2OC)cc1 169694881 IWHTVHQDOCLOMB-ZEQRLZLVSA-N 498.560 4.983 0 1 JJAF CN(C(=O)N1CCN(Cc2ccc(Br)c(Br)c2)CC1)c1ccccc1 200260551 ZLQARAVAVSEBAX-UHFFFAOYSA-N 467.205 4.586 0 1 JJAF CC(C)Oc1ccc(Nc2ncc(NC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1 204096206 YPNQOSUUCNSSPA-UHFFFAOYSA-N 496.995 4.841 0 1 JJAF CO[C@]12C=C[C@@]3(C[C@]1(C)[C@@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 224264193 CSCPMNWYKRKRHS-UZRUALBHSA-N 499.651 4.825 0 1 JJAF Cc1nnc(-c2cnc(C3=CCN(C(=O)Nc4ccc(C(F)(F)F)cn4)CC3)c(Cl)c2)o1 224305455 BBKNKBGMBBCSNY-UHFFFAOYSA-N 464.835 4.828 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 299887638 ZENRMYLUYGIYJQ-JJSGVKDSSA-N 492.660 4.533 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc3ccccc3cc2[nH]1)c1ccc2c(c1)OCCO2 586949844 CNYIUFFGBBSGET-UHFFFAOYSA-N 457.511 4.955 0 1 JJAF Brc1ccc(NCCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 586996287 UMKQQPHYHZRILW-UHFFFAOYSA-N 474.982 4.900 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1 587078941 DKPXEHMODNRHOE-GOSISDBHSA-N 495.992 4.750 0 1 JJAF COc1cc(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc(OC)c1OC 587107064 MZMOWAATGAEZEF-UHFFFAOYSA-N 455.466 4.766 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2)c1C(F)(F)F 587115466 VQZFGIYKPYVWSR-UHFFFAOYSA-N 453.783 4.799 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(C2CCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347708 MKTPBHHSQLJIAX-BVAGGSTKSA-N 454.494 4.732 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCCOC 587599216 WLEBCBXFNLXYKS-BVAGGSTKSA-N 450.487 4.909 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3ccc(F)cc3F)c(=O)c3ccccc23)cc1OCC 587671832 SJVWPDCEPCNXPN-UHFFFAOYSA-N 480.467 4.858 0 1 JJAF CC(=O)Oc1ccc(Br)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587682466 ZFDDHLSKOKSGTA-DYBLOJMWSA-N 457.137 4.900 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)(c2ncc[nH]2)N1 587684411 WJGZXZGCPOESCA-WYRIXSBYSA-N 465.164 4.900 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(N3C(=O)c4ccccc4C3=O)CC2)N1 587761602 QFTMQTLBKUFTPS-VXRDDMINSA-N 457.343 4.557 0 1 JJAF O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1n[nH]c3ccccc13)CC2 618017209 HLYSKHKSAOOHSA-UHFFFAOYSA-N 480.996 4.822 0 1 JJAF CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1 653719103 NRAQMBSBKYAKMR-DVKRWUGUSA-N 477.653 4.970 0 1 JJAF O=C(CCCCCc1cn(Cc2ccc(-c3ccccc3)cc2)nn1)NCCc1ccncc1 653766261 ATIWQQQLDKCKEH-UHFFFAOYSA-N 453.590 4.850 0 1 JJAF Cc1ccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2N2CCCCC2)cc1 653797756 FWHKSAXXPJVRRM-UHFFFAOYSA-N 483.524 4.736 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(C[C@H](c3ccccc3)Oc3ccccc32)N1 962630228 HQJZHJRFLZHCER-BGWNEDDSSA-N 455.432 4.952 0 1 JJAF CCOc1cc([C@H]2N[C@H](CC)Cc3c2[nH]c2ccccc32)cc(Br)c1OCC(=O)OC 962956992 ZFYIYEFPDKBKOZ-IVZQSRNASA-N 487.394 4.895 0 1 JJAF O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccccc1 1772623350 PGYDWDUBOQNKAR-UHFFFAOYSA-N 459.342 4.875 0 1 JJAF Cc1ccc(S(=O)(=O)N(C)C(=O)N[C@H](C)c2cc(Br)ccc2OC(C)C)cc1 1857631870 BYLJLVRTDJJAAQ-OAHLLOKOSA-N 469.401 4.636 0 1 JJAF CCCCC[C@@H](C[C@H](CCc1cc(OC)c(O)cc1-c1cc[nH]c(=N)c1)OC(C)=O)OC(C)=O 2356330336 IIROGEBUUQCKAN-VXKWHMMOSA-N 472.582 4.642 0 1 JJAF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CCC2=C(CC[C@H]4C(C)(C)[C@H]5CC[C@@]24CO5)[C@@]1(C)[C@H]3O 2356352190 OTFBRRVNFBQHQA-UGKDNDHRSA-N 486.693 4.986 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3[C@@H](CO)[C@@H](O)CC[C@]34C)[C@H]2[C@@]1(C)O 2356469043 ZHRYALQUFFGHDM-UXJBBXSGSA-N 474.682 4.787 0 1 JJAF Oc1ccc(C=C(c2cc(O)cc(O)c2)[C@H](c2cc(O)cc(O)c2)[C@H](O)c2ccc(O)cc2)cc1 2356526677 GCORPFHXPBERCR-WUFINQPMSA-N 472.493 4.978 0 1 JJAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2CC3=NC=CC3=C2CCC(C)C)c1 2356858852 SPDXICUZPRACRM-JTHBVZDNSA-N 484.637 4.507 0 1 JJAF COc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1 95571051 SQWTUFXZZVWSCO-QHCPKHFHSA-N 488.485 4.750 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)cc(OC)c1 767578 ZLTUIAABKVGUKS-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF CCN(c1nc(C)cc(N(CCOC)CCOC)n1)c1ccc(C(C)C)cc1Br 13794437 VTTGJOYJTWSWLG-UHFFFAOYSA-N 465.436 4.928 0 1 JJAF COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6n5C)CC4)C(=O)O3)c2c1 13976088 BMPKSWZOAVAYOT-MHZLTWQESA-N 470.573 4.893 0 1 JJAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCCC4)CC(=O)N32)c1 15954880 MJSQSRWIJXBFDJ-SHQCIBLASA-N 457.574 4.584 0 1 JJAF biogenic O=C1NCN(c2ccccc2)C12CCN(CCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2 27710424 KJWRXIZWZMUKJX-UHFFFAOYSA-N 462.544 4.531 0 1 JJAF COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2ccc3oc(=O)n(C)c3c2)cc1C(=O)SC 28711702 JUSFRRNIIRZBGY-CNHKJKLMSA-N 479.558 4.708 0 1 JJAF N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccc(Cl)c(Cl)c1 38519070 LMULOQOHXLHEER-SCLBCKFNSA-N 494.325 4.551 0 1 JJAF Cc1cc(NC(=O)c2ccc3c(c2)CCNCC3)nn1Cc1cc(Cl)ccc1OCC(C)C 40430823 JTZQOHFXMQCPIU-UHFFFAOYSA-N 467.013 4.869 0 1 JJAF COC(=O)c1ccc2[nH]c(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 45301439 QXTPFADSKAPCJN-NTEUORMPSA-N 494.595 4.811 0 1 JJAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CCN(Cc3ccc(F)cc3Cl)C2)no1 45321785 DMGPOSNKCIDPJT-HXUWFJFHSA-N 454.933 4.665 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1 49087543 PTOAIOGDLYUSHV-SDUSCBPUSA-N 472.460 4.876 0 1 JJAF S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1cccc(I)c1 49112603 GCWWPUIDBLGEII-UHFFFAOYSA-N 477.312 4.724 0 1 JJAF CC(C)(CC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1)C(=O)O 58511852 LQBSCVYBVBGTPL-UHFFFAOYSA-N 491.592 4.931 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1cccc(F)c1)N(CCCN)C(=O)c1ccc(C)cc1 72118560 ZDDJSBGQRXQJAK-QHCPKHFHSA-N 492.620 4.896 0 1 JJAF Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@H]3c2ccc(Cl)o2)c1 72119955 WBHDWTSWZKHGQU-DEOSSOPVSA-N 473.916 4.732 0 1 JJAF COC(=O)[C@H](CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1 72318219 SVWGQADPJAOQRT-XMMPIXPASA-N 485.563 4.605 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC(C)(C)O2 82172053 HBABUZDQWIWEGF-DEOSSOPVSA-N 482.621 4.542 0 1 JJAF Oc1cccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCc2ccccn2)c1 82179477 VCOGVBJUMKBXMI-UHFFFAOYSA-N 454.509 4.630 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncccn2)cc1Cl 95583594 OHDNZYDCRFMTRY-UHFFFAOYSA-N 476.345 4.777 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O 95680863 YFESNMGUDKVYTK-OUDXUNEISA-N 499.627 4.571 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1cccc(Cl)c1)NCc1ccco1 100705541 IPBJCZUSONNWNM-UHFFFAOYSA-N 464.934 4.886 0 1 JJAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@@H]2c2cccc3cc(OC)ccc23)c1 103191375 QVGMPXHQKMJSJC-JOCHJYFZSA-N 487.375 4.539 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(C)c3)cc2[nH]1 136750090 JMFSVIWHQXZSMF-DEOSSOPVSA-N 462.893 4.557 0 1 JJAF Cc1ccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1Br 167439769 FEQFIASWTKECTE-UHFFFAOYSA-N 452.352 4.563 0 1 JJAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)cc2C1 167958390 VICNOHNTTMWFIN-UHFFFAOYSA-N 482.609 4.980 0 1 JJAF COc1cc(Cc2nc(-c3sc4ccccc4c3OC3CCNCC3)no2)cc(OC)c1 169307409 GXEPQBGKKHIWBV-UHFFFAOYSA-N 451.548 4.690 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 195085840 UDAWXCPADPCVBL-AOJNWGRGSA-N 476.598 4.907 0 1 JJAF Cc1ccc(-n2nc(C3CCN(Cc4ccsc4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204759848 QMVWMUBBPDOJER-UHFFFAOYSA-N 497.628 4.917 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O 213848750 LLHTUGRWLRRIHA-JIMJEQGWSA-N 485.024 4.958 0 1 JJAF N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cccnc3)csc12)Cc1ccccc1 223691795 WGSXHHJZVCHOMR-SFHVURJKSA-N 456.550 4.936 0 1 JJAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586916435 MIFIQAUWCJDFJM-NIYFSFCBSA-N 491.569 4.589 0 1 JJAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(F)cc3[nH]2)CC1 586926506 QATUHWUVIMYCIH-UHFFFAOYSA-N 459.543 4.542 0 1 JJAF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1 586981537 QGZOAZMPCVZWOT-UHFFFAOYSA-N 451.368 4.924 0 1 JJAF O=C1C[C@@H](Cc2nc3ccc(I)cc3[nH]2)c2c(Br)cccc2O1 587001904 AISCBZGDWWRJIF-SECBINFHSA-N 483.103 4.565 0 1 JJAF CN(C)CCOc1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587071703 PCGWQBMCNAHTAH-FQEVSTJZSA-N 458.990 4.965 0 1 JJAF Fc1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1F 587178800 LNYDIOOMUFCMKT-UHFFFAOYSA-N 482.009 4.717 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cccc(I)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238900 HHFXUSDTKWBYBO-LSWYUMSHSA-N 497.377 4.723 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(Cc2ccc(Br)cc2)c2ccccc21 587374494 YKADWUOVZZQDKF-DEOSSOPVSA-N 463.331 4.747 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[C@H]1CCCc4ccccc41)[C@@H](C2)C3=O 587450666 FQIKYBFXVFRWER-PEWLRQCJSA-N 452.506 4.993 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(I)ccnc1Cl 587572277 UVHGLAMHPYNIAN-QAPCUYQASA-N 479.657 4.748 0 1 JJAF CC(C)[C@]1(c2cn(CC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577338 NCCAKTNBWLJDHU-SHQCIBLASA-N 457.482 4.945 0 1 JJAF CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660247 PPPRBEQFBQKLTF-FQEVSTJZSA-N 453.514 4.782 0 1 JJAF CCN(C(C)=O)c1cccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587742663 SUVIDPHNFJFPBX-WADUYBKJSA-N 474.418 4.814 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587758701 DIGBVQDEZSAKIO-ZXNZOMRRSA-N 457.384 4.710 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587763480 JMQLFIXWCNNERH-JCQPUDPBSA-N 472.358 4.774 0 1 JJAF CCOC(=O)C[C@]1(c2cc(CC)ccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587807288 MCEBJZVTGYDXGG-QKFKETGDSA-N 464.375 4.890 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(N1CCOCC1)=CSc1ccccc12 587855966 LJOIDQHUPMEFLX-JLCFBVMHSA-N 461.400 4.645 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1nc(C(F)(F)F)c2c1CCC2 587860632 ADTBMBRNOSCVOW-UHFFFAOYSA-N 458.362 4.622 0 1 JJAF COc1ccc(C=O)cc1COc1ccccc1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962644562 RKIKAVOIJNOPCQ-FIBWVYCGSA-N 496.563 4.823 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(F)c(F)c2)(c2ccccc2CN2CCCC2)N1 962903373 MIUZAGQFYQTCMH-RPLLCQBOSA-N 466.503 4.591 0 1 JJAF CCOC(=O)CCC[C@]1(c2cc(F)cc(Cl)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963874 IXCUVEZAMVIXKT-VGOFRKELSA-N 490.305 4.987 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 963170018 HQUNOGBQCXVWSP-MAUKXSAKSA-N 465.777 4.699 0 1 JJAF Cc1cc2c(cc1C)C(Cl)=C(COC[C@H](O)CN1CCN(c3ccccc3)CC1)CCC2 1772647942 KOEXOKZXGRYWCA-RUZDIDTESA-N 455.042 4.789 0 1 JJAF CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1 1857573849 UOQCFTKTVCSBCO-UHFFFAOYSA-N 494.559 4.829 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)([C@@H]4C=CC[C@H](C)C4)[C@@H]4CCC[C@H]([C@@H]2[C@@H]1C)N34 2356328761 GMXDFXVTQFWCHK-NPRHXYTNSA-N 481.633 4.964 0 1 JJAF COc1ccc([C@@H]2CC(c3ccccc3C(F)(F)F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61947635 WORFZZFIGKGOGO-QFIPXVFZSA-N 475.492 4.717 0 3 JJAF COc1cc(-c2nc(N3CCN(c4ccccc4F)CC3)c3ccccc3n2)cc(OC)c1OC 752826 PSRDVZDEHODQPA-UHFFFAOYSA-N 474.536 4.788 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCc1ccccc1OC 770045 NUZTVHAWBKUUDQ-AHKZPQOWSA-N 473.573 4.568 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4076180 FJWGBHSUWKSFTG-YEAIFNLESA-N 453.341 4.748 0 1 JJAF Cc1cccc(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)c1 4793881 XVIJGQAWUAGBNU-SXOMAYOGSA-N 451.570 4.756 0 1 JJAF Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C 14955623 HQGCUZWLQSVONB-RUZDIDTESA-N 479.367 4.654 0 1 JJAF Clc1ccc2c(NCCCN3CCN(CCCNCc4ccsc4)CC3)ccnc2c1 27635625 VYQOVCYTBVMXKJ-UHFFFAOYSA-N 458.075 4.549 0 1 JJAF Cc1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 29046532 DLFRBUMBTPZCJE-UHFFFAOYSA-N 458.905 4.699 0 1 JJAF COc1cc2c(cc1OC)[C@H](Cc1ccc(C)c(C)c1)N(CC(=O)NCc1ccccc1)CC2 34310056 CICZEQONYJJENP-SANMLTNESA-N 458.602 4.779 0 1 JJAF FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(CNCCN5CCNCC5)cc4)cc3)nc2c1 45322889 ZOQFZCBTIYHYSC-UHFFFAOYSA-N 479.550 4.911 0 1 JJAF COc1cc(CC(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1N 64453683 ZXNYBAIWTNFPPY-OAQYLSRUSA-N 468.638 4.682 0 1 JJAF COc1ccc(Oc2nc(NCc3cccc(F)c3)nc(N3CCc4ccccc4C3)n2)cc1 82066838 DTTSYOJALQCATO-UHFFFAOYSA-N 457.509 4.986 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCC1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82081007 QPLSTUXMVZOKQQ-QFIPXVFZSA-N 490.556 4.925 0 1 JJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085250 QNQKQRYZDVPNDE-LJQANCHMSA-N 490.507 4.706 0 1 JJAF O=C(COc1ccccc1)O[C@H]1CCCC[C@@H]1n1cc(CN2CCC(c3ccccc3)CC2)nn1 82159573 IONQZMBQFUXKJS-SVBPBHIXSA-N 474.605 4.764 0 1 JJAF O=C(O)c1ccc(CNC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1 84604278 AGLJBZAGIPLHTK-UHFFFAOYSA-N 450.579 4.716 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 96258472 XKHPZYLJQATCTJ-OAQYLSRUSA-N 458.537 4.510 0 1 JJAF CCCS(=O)(=O)N1CCC([C@H](NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1 103263740 PWYFLQOFYFQAOU-OAQYLSRUSA-N 469.434 4.916 0 1 JJAF Cc1nn(Cc2ccc(C[S@@](=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O 113988976 LTNBNHCMPABEFI-HKBQPEDESA-N 450.482 4.502 0 1 JJAF CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CCC[C@@H](O)C4)cc3)no2)noc1-c1ccccc1 115600971 QFMFMLVBWMLNIV-FYYLOGMGSA-N 474.561 4.501 0 1 JJAF O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1 116232104 JGEZDSXGEXKMGW-UHFFFAOYSA-N 479.462 4.735 0 1 JJAF CNC(=O)c1cc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)ccc1F 144498160 LICQTYQEIMONES-UHFFFAOYSA-N 489.580 4.621 0 1 JJAF NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCc1ccc(NC(=O)c3cnccc3Cl)cc1-2 165816998 SEXUYANKQOMJTO-UHFFFAOYSA-N 478.339 4.691 0 1 JJAF COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(C)c4)c3)n2)c1C 169693427 LRUDKZGWOVOPDI-HSZRJFAPSA-N 471.561 4.613 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C3=NCCS3)cc2)[C@H]1c1ccccc1OC(C)C 169696101 DUACVKBUNMEQDX-RPWUZVMVSA-N 478.614 4.856 0 1 JJAF COc1ccc2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N3CCC(C)CC3)c2c1 201540109 PZRJLBXKDMWNPJ-UHFFFAOYSA-N 460.983 4.975 0 1 JJAF COCc1nc2c(C(=O)NCc3ccccc3)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1 205657134 LHSKJADCCDHQDJ-UHFFFAOYSA-N 482.462 4.910 0 1 JJAF CC(=O)NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccccc3)n21 207249107 XFOBAYGKLHISDN-SFHVURJKSA-N 457.452 4.531 0 1 JJAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(C(C)C)cc4n3[C@@H](C)c3ccccn3)cn12 209321648 YXEKBZDFBBBFJB-INIZCTEOSA-N 455.570 4.792 0 1 JJAF COc1cccc2nc(-c3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)cn12 224749248 PODSCWUAABGXQC-UHFFFAOYSA-N 453.539 4.893 0 1 JJAF CCCOc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2C 225978909 PKRMVWQITDPKCR-CYBMUJFWSA-N 479.890 4.883 0 1 JJAF [C-]#[N+]c1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OCC1CCN(C(C)=O)CC1 230583138 HBHPGTWFEZYILS-UHFFFAOYSA-N 457.534 4.568 0 1 JJAF CCc1cnc(N2CCC(CO[C@H]3CC[C@H](c4ccc(S(C)(=O)=O)cc4F)CC3)CC2)nc1 299844849 AJZXATAIMGGKIM-MEMLXQNLSA-N 475.630 4.541 0 1 JJAF O=S(=O)(NCCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)c1c(Cl)cccc1Cl 586943383 UIRUTKYPTAKLPS-UHFFFAOYSA-N 488.702 4.943 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(F)c(F)c(F)c3[nH]2)CC1 587091388 JINSQVUULYAAIW-UHFFFAOYSA-N 453.383 4.785 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587183848 JORSFFJQERZPNN-UHFFFAOYSA-N 489.766 4.566 0 1 JJAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587184408 SDHFYXZBLXTRDN-LLVKDONJSA-N 481.643 4.962 0 1 JJAF COc1cc(OC)c([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587347556 FFAOJBNHTHNKCH-AHKZPQOWSA-N 496.487 4.676 0 1 JJAF COc1cc(OC)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587505530 MSPLODIFFGPISQ-IBGZPJMESA-N 464.299 4.894 0 1 JJAF C[C@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587588678 RIMHXFPVHRAMCM-IKKGAQDJSA-N 459.498 4.914 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(C4CC4)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[nH]1 587591811 XBISBHCQLREHJW-QFQXNSOFSA-N 471.469 4.714 0 1 JJAF CCCCN1CC2CN(CCCC)CC(C1)C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594523 MRJYQGPBCADUGF-VDDBELBXSA-N 464.606 4.556 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1Br 587676963 JJDMBTGOSBOKBO-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587700659 ZTFLWLKYAPSUPG-SBKAZYGRSA-N 489.168 4.805 0 1 JJAF COCCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587744897 DBWGBNLDAAMZDV-HKZYLEAXSA-N 459.400 4.658 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cnc(N)c(C(=O)O)c3)cc2)N1 587745600 JXLJXBWJPZAELQ-PRWKNARSSA-N 456.315 4.554 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)N1 587764634 GKBFIFYJVDJYNK-OYLFLEFRSA-N 470.386 4.789 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccc(S(C)(=O)=O)c2)N1 587850880 TXYRDISOALKSBU-NPMXOYFQSA-N 474.395 4.818 0 1 JJAF CC(C)(C)OC(=O)NCc1cccc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c1 587924378 VNOFQIHUJZWWLF-UHFFFAOYSA-N 459.593 4.873 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5c(F)cccc5[nH]4)c3)CC2)CC1 618009516 XWASQRKLCNHDSA-UHFFFAOYSA-N 463.645 4.558 0 1 JJAF CCOC(=O)CC[C@]1(c2sccc2Br)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962558056 AISIPZRNYUJUHI-JLCFBVMHSA-N 482.440 4.991 0 1 JJAF CCCN1C[C@@H]2C[C@H](C1)C21c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962673622 DAJHUGIQKIBOGF-CPLAMXDQSA-N 488.550 4.978 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(Br)s3)(C(F)(F)F)N12 962677304 ZQSJJUQSRMHPMJ-MOPGFXCFSA-N 485.325 4.963 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@]3(C)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)[C@@H]2C1 962951608 FQJOJVNAJTTZIJ-PMTGJVGFSA-N 466.544 4.685 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@]3(c4ccccc4OC(=O)[C@H]3[C@H]3CCCc4ccccc43)c3cccc1c32 963032711 SMIFXILPHUAWKL-WBHMCPDHSA-N 464.565 4.639 0 1 JJAF COc1cccc(C2=C[C@]3(NCCc4cnc5c(OC)cccc5c43)c3ccccc3O2)c1N 963058030 QCVNXUYMSUEURK-NDEPHWFRSA-N 451.526 4.657 0 1 JJAF CC1(C)COC(CCC[C@]2(c3cc(F)ccc3F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963228016 HQWLOMAOXUPDTL-UFHPHHKVSA-N 496.554 4.925 0 1 JJAF COC(=O)[C@@H]1CC[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963442464 CYFMPAVRZGOIGN-WKJRGHSNSA-N 494.547 4.614 0 1 JJAF Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(Cc3cncnc3)C4)cc(C(F)(F)F)c2)cn1 1857610405 ADUQXKBQQPDAGS-UHFFFAOYSA-N 478.478 4.758 0 1 JJAF CCCCCC=CCC=CCC=CCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 2356285174 QYXNIRQICOBIAE-JOCHJYFZSA-N 475.563 4.572 0 1 JJAF O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 8398997 QFESFPVBIJPECI-UHFFFAOYSA-N 479.624 4.850 0 3 JJAF aggregator CCOC(=O)C1=CC[C@@H](c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)C1 34131789 AHPBRSVDJPKEIY-FQEVSTJZSA-N 453.482 4.639 0 3 JJAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 95571140 SNWNCLOQWOUJQG-XMMPIXPASA-N 497.655 4.937 0 3 JJAF N=c1c2c(ncn1N)Oc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@H]2c1ccc(Cl)cc1 5846531 ZMKLPZXNHDGVLZ-HXUWFJFHSA-N 466.932 4.868 0 1 JJAF O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1CN1CCC(C(=O)c2ccccc2)CC1 13475791 RGQULMBULIGJHL-UHFFFAOYSA-N 471.557 4.832 0 1 JJAF CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1 13493350 BGSXMVQWABWIDQ-UHFFFAOYSA-N 479.972 4.506 0 1 JJAF CC(C)CCC[C@H](CCC[C@@H](C)CCC[C@@H](C)COS(=O)(=O)O)COS(=O)(=O)O 14615363 WOCUWJQHAIJZGY-IPMKNSEASA-N 460.655 4.681 0 1 JJAF biogenic 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(CCCC(=O)O)C(=O)CCl 26980732 QETVJZPJOLUZKT-PBAQSXJPSA-N 481.004 4.652 0 1 JJAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN3CCCCC3)C[C@@]1(c1cccc(O)c1)C2 27102054 FXROOLOZZNPVGG-NOUDXYNJSA-N 489.704 4.738 0 1 JJAF CC(=O)NCCN1C(=O)c2ccccc2[C@@]1(OCc1ccc(C(C)(C)C)cc1)c1ccccc1 28124060 BTICYABAFSUXAA-LJAQVGFWSA-N 456.586 4.994 0 1 JJAF Cc1[nH]c2cc(Cl)ccc2c1[C@H]1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1 29061370 GOTJJVYMGLJGDI-MRXNPFEDSA-N 456.877 4.647 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 36216171 WIEPDHSIJOOHOZ-BDYUSTAISA-N 466.585 4.595 0 1 JJAF COCCNc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1 40567848 LZWYOBQGPUJFQP-UHFFFAOYSA-N 451.939 4.702 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 82172945 WABSKJPJLGNSAQ-UKILVPOCSA-N 494.632 4.685 0 1 JJAF O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 84596802 YYEGAEPGUIRMIU-DEOSSOPVSA-N 456.627 4.851 0 1 JJAF CC(C)c1cn(-c2ccc(N[C@@H](c3ccc(C(=O)NCCC(=O)O)cc3)C3CCCC3)cn2)cn1 96170510 KXXXDFVZFDYDQO-AREMUKBSSA-N 475.593 4.939 0 1 JJAF CCOc1cc(NC(=O)N2CC=C(c3ncc(CO)cc3Cl)CC2)ccc1C(F)(F)F 98193612 TXEQWEDJJITOFK-UHFFFAOYSA-N 455.864 4.966 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cc(C)cs3)cc2[nH]1 138765596 OZMQYKFWCDLGFN-JBEBIEQOSA-N 462.531 4.522 0 1 JJAF COc1ccc([C@H]2[C@@H]3CN(C(=O)c4ccc(C)c(NC(=O)c5ccc(NC(C)C)nc5)c4)C[C@@H]32)cc1 143533699 ZINSZAVKTHCCIM-NPIYKFRDSA-N 484.600 4.957 0 1 JJAF Cn1c(SCCCN2CC[C@@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1 169296733 AYDQEBMCUGUQLW-NFBKMPQASA-N 488.583 4.827 0 1 JJAF Cc1ccc(-n2nc(-c3ccnc(CN4CCCCC4)c3)cc2NC(=O)c2cnn3cccnc23)cc1 204758125 NXJBEDQCOUWCFD-UHFFFAOYSA-N 492.587 4.524 0 1 JJAF Nc1ncnc(N2CCN([C@@H](CCCN3CCC3)c3ccc(Cl)cc3)CC2)c1-c1ccc(F)cc1 219043390 HIQODPYGJGGRPJ-DEOSSOPVSA-N 495.046 4.868 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1CC[C@H]2C1(C)C 253641013 NRFVHILMGOCPMC-GZNBYUPESA-N 497.599 4.621 0 1 JJAF CCO[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1 254129104 CVIOLLGCPOIEAU-SAABIXHNSA-N 472.540 4.959 0 1 JJAF CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1 254133697 XORMUKFAWRJGAY-ACRUOGEOSA-N 490.739 4.530 0 1 JJAF Cc1ccc(C(=O)OCC2=CC[C@@H]([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1 299851175 APPRZRMVUBRYNF-HFZDXXHNSA-N 455.558 4.725 0 1 JJAF in-man CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 299853893 ROUZPBFWHICWJH-BVGXOPESSA-N 494.757 4.666 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299877176 GUVFTZOTMZXVKL-NMVJMZGASA-N 482.939 4.819 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)nc(Cl)c2[nH]1 586938044 UGGBUWSYVIJWCG-GFCCVEGCSA-N 459.424 4.654 0 1 JJAF O=[S@@](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(c1ccccc1)c1ccccc1 586959590 KKKMNBFPZRYKDM-HKBQPEDESA-N 478.517 4.895 0 1 JJAF FC(Br)(Br)c1nc2c(Br)ccc(Br)c2[nH]1 587088973 VEWWIOWNXGPTOM-UHFFFAOYSA-N 465.740 4.958 0 1 JJAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587174587 LMHVWQCNCQINSR-IBGZPJMESA-N 483.956 4.880 0 1 JJAF O=C1c2ccc(O)cc2OC2(C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)[C@@H]1c1ccc(F)cc1 587340425 SQZGTCYNBRQXDH-ZLNBBMHDSA-N 459.517 4.692 0 1 JJAF C[C@]1([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343002 IYNOUHPDYGMNLB-PNIUZAESSA-N 491.515 4.687 0 1 JJAF COC(=O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587420451 PUQPVCBYVVGOQH-OSPHWJPCSA-N 472.324 4.818 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(Br)c(O)nc1/C=C/N(C)C)CC2=O 587457815 NTDDQNCXESTHJL-CZQLGGELSA-N 461.356 4.621 0 1 JJAF CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587512672 OCCCHHJMAVPIKR-QHCPKHFHSA-N 464.562 4.526 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1Br 587542481 YHJYIXXBTSNNML-XMSQKQJNSA-N 457.276 4.875 0 1 JJAF C[C@@]1(CCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581072 FYZMMPVYCVBUHC-AMGIVPHBSA-N 457.482 4.579 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC1(CN(C(=O)OCc3ccccc3)C1)C2 587594698 NQPKPLYCJATJTH-QFIPXVFZSA-N 457.482 4.525 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CSc3ccccc3O)c(=O)c3ccccc23)cc1OCC 587668649 DWIVCFJEXVCCAN-UHFFFAOYSA-N 476.554 4.999 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)cc1OC(C)=O 587675871 DIRMZWVLFZUMLN-HOGDKLEQSA-N 487.163 4.908 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 587706164 ONYYTJRJRHPDDL-YBTHPKLGSA-N 488.275 4.659 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)N1 587759570 GMWLCQACDMNJGL-ODCWNRFASA-N 479.349 4.662 0 1 JJAF Cc1ccc([C@]2(C(C)(C)N3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587769706 ZMCTXTLREVJXJD-OSPHWJPCSA-N 461.419 4.785 0 1 JJAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587785316 MXJKSRVRKDMKNF-WOJBJXKFSA-N 481.961 4.961 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587800453 XIRVICTURYIUDI-ITLVAJJHSA-N 474.370 4.644 0 1 JJAF FC(F)(F)CN1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010535 YXLYPJPJFIDBHM-UHFFFAOYSA-N 485.598 4.573 0 1 JJAF COC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cc2ccc(OC)cc2nc1Cl)CCCC3 653888045 ONOUEXYCZMTYTI-FQEVSTJZSA-N 465.937 4.724 0 1 JJAF COc1cc(OC)cc([C@@]2(c3ccccc3OC(C)=O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962619612 DXFHKCLXGBVITA-LDLUVENISA-N 491.584 4.815 0 1 JJAF COC(=O)COc1c(Br)cc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)cc1OC 962662950 DEHZTEWAZZHSNI-DEOSSOPVSA-N 482.374 4.912 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(OCC)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698600 NEGMRJICQIROGB-ZJSXRUAMSA-N 497.485 4.819 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(c1cc(C(C)=O)c(C)nc1C)N2C(=O)OC(C)(C)C 962711910 QXVUVBRSTDYQLZ-WUFINQPMSA-N 496.579 4.955 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1cc(C3CC3)nn1C(C)C)N(C(=O)c1ccccc1N)CC2 963142793 PGYNXPXFCFHOCR-VWLOTQADSA-N 460.578 4.729 0 1 JJAF CC1(C)COC(CCC[C@@]2(c3cc(F)ccc3F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963228021 HQWLOMAOXUPDTL-YWEHKCAJSA-N 496.554 4.925 0 1 JJAF O=C(O)CCN1C=C[C@@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccc21 963830516 BREHDFOEVJGUPM-GDLZYMKVSA-N 465.553 4.945 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1=CC=NC(=O)C1 1772615020 OMUDHMBLKINCCX-XXBNENTESA-N 489.567 4.580 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1ccccc1)CC3 1772643318 NMVQJFPODMUXGP-NRFANRHFSA-N 452.583 4.702 0 1 JJAF COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1 1857747379 WOXWYMQYSSZYNQ-UHFFFAOYSA-N 477.653 4.918 0 1 JJAF CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CC(=O)O)c2)cc1 1857758474 FFTPNIPITOCIIC-UHFFFAOYSA-N 489.634 4.533 0 1 JJAF CC(=O)OCC[C@]1(COC(C)=O)CC[C@]2(O1)[C@H](C)CC[C@@H]1[C@]3(C)COC(C)(C)O[C@H]3CC[C@]12C 2356478887 WUYMLFYWBTYOAI-KNJDICBBSA-N 480.642 4.795 0 1 JJAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)[C@H]4CCCC[C@H]4C(=O)O)C=C3C)[nH]c2c1 2356775835 OWRPIZYLRCIWQX-PXVQWCDCSA-N 481.637 4.976 0 1 JJAF CCCCCn1nnnc1[C@@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)C(=O)OCC 205858668 TYFRECFDSMYTBV-LJQANCHMSA-N 460.579 4.543 0 3 JJAF COc1ccccc1[C@H]1CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2127974 JFVDICAUEBSXOO-WBBHLRKXSA-N 493.607 4.841 0 1 JJAF biogenic CC(C)c1ccc(O[C@@](C)(Cc2ccc(Cl)cc2)C(=O)NS(=O)(=O)C(F)(F)F)cc1 13604872 AQGFYOGHBLHYAQ-IBGZPJMESA-N 463.905 4.809 0 1 JJAF CCC[C@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 14976858 REGGUSMKWKQUJO-KRWDZBQOSA-N 455.420 4.994 0 1 JJAF CNc1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ncn1 23359489 FKHQZLPZYPUSEY-UHFFFAOYSA-N 479.972 4.596 0 1 JJAF COc1ccc([C@H](CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 28520641 TYSJJFAHSWGDED-VWLOTQADSA-N 454.590 4.647 0 1 JJAF CNC(=O)CN1CC[C@@H]2[C@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 36331819 YURQMMUFTHDOOJ-YFXJRYMSSA-N 468.613 4.980 0 1 JJAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(-c3ccccc3)cc2)C1 82153832 QQTKXXHLHLJMOO-NHCUHLMSSA-N 456.590 4.765 0 1 JJAF CN1CCC[C@@H]1CCn1c(CCc2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82181816 GDQVGCLLOHZSKH-XMMPIXPASA-N 472.612 4.890 0 1 JJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(Br)c2)cs1 82194444 AKGAPXLWBOPWJN-CVAIRZPRSA-N 480.472 4.845 0 1 JJAF COc1cc(/C=C2\CCCN3C(=O)[C@H](c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1 95573291 ZVQADJZRUKIVDU-KUCZMUFWSA-N 464.472 4.558 0 1 JJAF COc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3cc4cc(F)ccc4nc3Cl)C2)cc1 95577802 TYNYJJIPBWDGMP-IBGZPJMESA-N 454.914 4.816 0 1 JJAF CC[C@H](C(=O)O)N1Cc2sc(-c3ccc(-c4cnn(Cc5ccccc5)c4)cc3)cc2S1(=O)=O 95604505 MTZSGZVRTUPRNT-OAQYLSRUSA-N 493.610 4.694 0 1 JJAF Cc1nc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc(OCCN2CCCC2)n1 96167813 QHBCOMSMZVYSBX-UHFFFAOYSA-N 491.983 4.676 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1 96909820 ZRCBHBBXCWMGGD-JOCHJYFZSA-N 454.574 4.761 0 1 JJAF COc1ccc(C2=N[C@@H](c3ccc(F)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1 100410902 BYZIOVDGVCHNOI-DEOSSOPVSA-N 455.493 4.714 0 1 JJAF COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N3)CC2 101258153 IMPNGYFQBHHRML-ZQWRNJAYSA-N 490.482 4.913 0 1 JJAF CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)NCc2cccs2)c1 101380297 LHWHDDHUZKSFTH-NLFFAJNJSA-N 463.559 4.846 0 1 JJAF O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1 103241057 IFEXCZMSTXWJSK-VQTJNVASSA-N 462.449 4.555 0 1 JJAF COc1cccc(OCCCO)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 166364228 ZSCTYCBCYVLJKU-SFHVURJKSA-N 453.457 4.609 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](CO)(Cc5ccccc5)C4)cc23)ccn1 203725267 HVYQYAFNZIVIOS-FIPFOOKPSA-N 454.574 4.827 0 1 JJAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1C1CCN(CCO)CC1 205360220 IUEFZOBSIYWIPD-UHFFFAOYSA-N 451.533 4.994 0 1 JJAF CC(C)c1c2c(nn1Cc1nn[nH]n1)C(=O)N(c1cccc(Cl)c1F)[C@@H]2c1ccc(Cl)cc1 206112724 IDNGXAWKJBFVGN-OAQYLSRUSA-N 486.338 4.764 0 1 JJAF CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc4ccccc4n3)cc2)CC1 299821550 KSRSUSBBUFXOHC-UHFFFAOYSA-N 479.584 4.881 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccsc2)C1 299886430 XELUAKLFTQHUBQ-QWFCFKBJSA-N 475.998 4.619 0 1 JJAF CCOC(=O)c1ccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586915849 SCFVOUZTAIQXOL-NSIKDUERSA-N 464.518 4.554 0 1 JJAF Cc1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 586926147 NGNLGWWZUQXPBV-UHFFFAOYSA-N 455.580 4.712 0 1 JJAF Cc1csc([C@@](O)(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)C(F)(F)F)n1 587094394 RFJMJEBIZYOMGZ-INIZCTEOSA-N 464.307 4.870 0 1 JJAF N[C@H](c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)c1ccc(F)cc1F 587149499 GZQFAIBILYEAEU-IBGZPJMESA-N 482.434 4.709 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)nc2c1 587240011 DUMIEHMHYWEHIA-UHFFFAOYSA-N 494.345 4.974 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335340 HCNGNJKKPABFGQ-QWDYYUAGSA-N 453.510 4.906 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369823 PLDLEUKUMKAJQN-AHKZPQOWSA-N 495.572 4.980 0 1 JJAF CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(Cl)c2)CC1 587540580 BBKMEGULOGKHIG-RCZVLFRGSA-N 450.922 4.500 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589446 OSPDURBJNMXTSA-OFVILXPXSA-N 459.454 4.762 0 1 JJAF CCOC(=O)c1c([C@@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]c2c1c(Br)cc1n[nH]cc12 587623334 FQGQEOZHJKNVDP-LLVKDONJSA-N 477.359 4.708 0 1 JJAF COC(=O)[C@@]1(/C=C/c2cccc(Br)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587682335 SDGWPPOLWTUANB-RRUFZAPTSA-N 483.175 4.967 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(I)c1O 587738059 JSRZABDJGROHHY-PWJLMRLQSA-N 492.126 4.531 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc2ccncc2)N1 587754162 JHIJYPIDUPHZGT-DAESXHAQSA-N 478.406 4.942 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o2)N1 587764672 GSDHNFMFCGWDCX-SPLOXXLWSA-N 494.405 4.862 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(CC)ccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807287 MCEBJZVTGYDXGG-PSLXWICFSA-N 464.375 4.890 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc12 587826306 KKZPHCSCZLVHGU-NSHDSACASA-N 482.305 4.791 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587850478 QIUXLQHKVASCJY-QMHKHESXSA-N 474.395 4.840 0 1 JJAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c3cc(C)c(C)cc32)cc1 653785910 LKVRASPPBZSHQT-JSOSNVBQSA-N 479.648 4.868 0 1 JJAF Cc1ccc([C@]23C[C@@]4(N[C@@H](C(=O)C(F)(F)F)Cc5ccccc54)C(=O)N2c2ccccc2N3)cc1 962764278 LCOIQPXCXMZBBF-NYMACZPPSA-N 477.486 4.551 0 1 JJAF C[C@@]1(c2ccc(CS(C)(=O)=O)cc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963830928 FERMKOPLPCADLT-MHZLTWQESA-N 460.599 4.701 0 1 JJAF Cc1nn(C)c(C)c1N(CC(F)F)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 1772581859 XTJJKKAZYIRLAH-UHFFFAOYSA-N 477.158 4.567 0 1 JJAF CC1(C)O[C@]23C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccco1)CC[C@]3(C)O 1772616440 GMGOXZLLZKJJMI-GTMCLDEASA-N 468.546 4.539 0 1 JJAF N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccccc4F)cs3)cc2)no1 1772650469 DSWLAQWDGCNIOC-INIZCTEOSA-N 463.542 4.643 0 1 JJAF COc1ccc(OC)c(C2=N[C@@H](c3cc(OC)ccc3OC)[C@@H](c3cc(OC)ccc3OC)N2)c1 1857544796 ANJWQPLTPNDORK-WMPKNSHKSA-N 478.545 4.571 0 1 JJAF Cc1ccc(S(=O)(=O)N(C)C(=O)N[C@@H](C)c2cc(C)ccc2OCc2ccccc2)cc1 1857633291 FUWQPHHCVICKDJ-FQEVSTJZSA-N 452.576 4.974 0 1 JJAF OC[C@H](NCCCCCCOCCCCc1ccccc1)c1ccc(O)c2nc(O)ccc12 1857656147 ABARJLSHDALLBS-DEOSSOPVSA-N 452.595 4.869 0 1 JJAF COc1ccc([C@@H](CN(C)C(=O)c2ccc(O)nc2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 1857754894 UUCKLFGVGCANNI-HSZRJFAPSA-N 461.562 4.588 0 1 JJAF CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)[nH]c(=N[C@@H](C)C(C)(C)C)c2n1 1857768550 LFMAIWOVKYCOOZ-INIZCTEOSA-N 460.586 4.539 0 1 JJAF C[C@]12CC[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)[C@](C)(CO)[C@@H]1CC[C@H]1OC(=O)C[C@H]12 2356833792 KKCVVDIZEVJPGV-GARQETNWSA-N 455.473 4.763 0 1 JJAF C[C@@]12C(=O)N(c3cccc(C(=O)NCCCc4ccccc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2108508 SBELLTNWYHXOCW-SSEXGKCCSA-N 492.579 4.771 0 1 JJAF biogenic CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4207402 CJODOYLRKBBBLH-NOZRDPDXSA-N 467.997 4.684 0 1 JJAF Cc1cc(Br)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(Br)c1 9580519 SWVBWXLRSRCLAV-XQQFMLRXSA-N 459.178 4.828 0 1 JJAF COc1ccc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)c(OC)c1OC 12031868 UKXLFCINHCUARJ-LJQANCHMSA-N 493.531 4.763 0 1 JJAF CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 13517830 PAARPNZJZZBXBY-UJLGHMMASA-N 485.628 4.887 0 1 JJAF O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc2nn(CCN3CCCC3)cc12 13610020 OBSULNHFZLLOIT-UHFFFAOYSA-N 454.574 4.892 0 1 JJAF CCCCCNC(=O)Nc1c(OCCCn2ncc(-c3ccccc3)n2)cccc1N(C)C 13827571 IJCSMICAOAEMOB-UHFFFAOYSA-N 450.587 4.792 0 1 JJAF N=C(N)c1cccc(O[C@@H](C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc2)c1 26388197 RHLICEBRCHVWTC-JOCHJYFZSA-N 479.462 4.934 0 1 JJAF CC(C)CCCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 28354226 ICMGZHSYWRQGOU-LZCXECNNSA-N 454.636 4.923 0 1 JJAF CCCc1c(OCCCOc2cc(O)c(OCC)cc2CC)ccc2c1O[C@H](C(=O)O)CC2 29412422 LPFPHQWYGNLZEY-QFIPXVFZSA-N 458.551 4.932 0 1 JJAF Cc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)n3c(C)cc4c(CC(=O)O)cccc43)cc1)O2 38403154 PDLHJVXUGHZZQP-QHCPKHFHSA-N 484.552 4.850 0 1 JJAF in-vitro COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1cccnc1 40391964 FCXHFKUCXOBUJQ-QTCHDTBASA-N 458.514 4.768 0 1 JJAF COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C 40392619 CUZDBNKFSQWNKG-REWPJTCUSA-N 481.420 4.717 0 1 JJAF CC1(C)CC[C@H](N2CCC3(CC2)C(=O)N(CCNCC2CC2)CN3c2ccccc2)c2ccccc21 40403137 LQMOLTNLIVUBMU-NDEPHWFRSA-N 486.704 4.940 0 1 JJAF CC(=O)N[C@@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O 40845743 HDCFCWFTSFQKMC-WHIIXXIBSA-N 488.428 4.722 0 1 JJAF COc1nc(C)cc2c1-c1[nH]c3cc(N4CCN(C)CC4)ccc3c1CCN2CCc1ccccc1 43123324 AAWMAJBBHSVQCG-UHFFFAOYSA-N 481.644 4.904 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN[C@@H]4CCC(=O)O)no2)cc1Cl 43206427 ZOYLRTXMJQGKKF-GOSISDBHSA-N 457.914 4.732 0 1 JJAF Cc1cccc(Cl)c1S(=O)(=O)Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1 45318774 VMHCYPUCBOSQBE-UHFFFAOYSA-N 476.086 4.942 0 1 JJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1 45322363 ZFBBWFAKXJVOPC-QHCPKHFHSA-N 467.564 4.861 0 1 JJAF CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)N[C@]21C(=O)Nc2ccc(Cl)cc21 49114289 LEBRMWJALPDRDP-QEFMBMMRSA-N 471.988 4.507 0 1 JJAF CNc1ncnc2c(CNc3cc(NC(=O)c4cc(=O)c5ccccc5o4)ccc3C)cccc12 64541085 KMDHHQAPBWEDKX-UHFFFAOYSA-N 465.513 4.951 0 1 JJAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(F)cc1Oc1ccc2cccc(F)c2c1 72178189 YEROSNVPKCDXIR-UHFFFAOYSA-N 498.507 4.884 0 1 JJAF O=C(O)COc1ccc2c(c1)CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2 73164188 DRMYCMDAPFFZAE-UHFFFAOYSA-N 487.356 4.800 0 1 JJAF CN1CCC[C@H]1CCn1c(-c2ccsc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187269 RRSNSUKBGAGDOE-FQEVSTJZSA-N 450.587 4.833 0 1 JJAF COc1ccc(-c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1 95597958 QMBHXYSTULXUAC-UHFFFAOYSA-N 456.936 4.501 0 1 JJAF O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1 96906418 LVURNSYDLIRBTC-UHFFFAOYSA-N 490.007 4.875 0 1 JJAF CCOC(=O)c1c(-c2c(Cl)c3cc(C)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC 96923780 TZEBPUZMDIWSBA-UHFFFAOYSA-N 480.904 4.961 0 1 JJAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3)cc1 101283348 JSVLCYCHSQNUNW-USCONSEESA-N 496.551 4.921 0 1 JJAF CCC[C@@H]1c2[cH-]cnc2C=C(CNc2[cH-]ccn2)[C@@H]1C(=O)CC(=O)CCc1ccc(O)c(OC)c1 103531632 BNHAWTPOFFVNBT-DFHRPNOPSA-N 473.573 4.799 0 1 JJAF biogenic,in-vitro CC(C)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CNCCO1 114822666 VKZGMXBQSCMMFS-OAHLLOKOSA-N 463.365 4.835 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@@H]1C[C@@H]1c1ccccc1)CC2 144817752 WTLRLGKCICAPGI-ILBGXUMGSA-N 473.544 4.859 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@H]2O)C[C@@H]2[C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]21C 169292418 RVWQZLJUVIFAOY-YRJAWTAYSA-N 460.611 4.741 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 169341307 RWUOBGBNQFZGCA-UHFFFAOYSA-N 483.553 4.986 0 1 JJAF CNC1CCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)CC2)CC1 261171411 TVEUEINSOCLGNK-MXVIHJGJSA-N 457.688 4.636 0 1 JJAF C=C(Br)C(=O)Nc1cccc(-c2cn3nc(Cc4cccc(OC)c4)sc3n2)c1 474607025 IHFGHUOSZCHKQE-UHFFFAOYSA-N 469.364 4.904 0 1 JJAF COc1ccc(S(=O)(=O)Cc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1 586919874 ABIBDAGUEMZVOA-UHFFFAOYSA-N 487.375 4.887 0 1 JJAF CCCOc1cc2[nH]c(-c3ccc(S(=O)(=O)N[C@H](C)CC)cc3)nc2cc1Br 586936305 LHANKNLVEDTOEL-CYBMUJFWSA-N 466.401 4.858 0 1 JJAF O=C1C[C@H](Cc2nc3cc(Br)cc(F)c3[nH]2)c2c(Br)cccc2O1 587004321 SWEKPGNBGOVJTK-QMMMGPOBSA-N 454.093 4.862 0 1 JJAF COC(=O)c1cc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc2cn1 587031231 PRGKQTCRZMNAAC-UHFFFAOYSA-N 452.923 4.867 0 1 JJAF O=C(O)CCN(CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)Cc1ccccc1 587193077 AKDWSPZPPKULNA-UHFFFAOYSA-N 486.288 4.743 0 1 JJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587201979 FBDVSVDPQBZENX-HNNXBMFYSA-N 486.244 4.786 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCCNc4cc(C)ccc4OC)[nH]c3c2)cc1 587228440 CYJSDVVRHNUIPQ-UHFFFAOYSA-N 480.590 4.734 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353498 QWAWRJTWZODCDQ-RSXGOPAZSA-N 450.462 4.748 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4cc(C)ccc4O[C@@H]1c1ccc(OC)c(OC)c1)[C@@H](C2)C3=O 587455026 HSTYWEYRATXZJP-DTHMXLAUSA-N 472.493 4.524 0 1 JJAF COCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587540409 OHZBLTDMMVNHOR-NFBKMPQASA-N 471.303 4.883 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)c(=O)n(Cc2ccccc2)c1 587551434 FIOOKMWLWZQKHQ-RCZVLFRGSA-N 459.885 4.959 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)ccc1I 587569080 KFCLBFCNTYCQLY-XLIONFOSSA-N 462.214 4.839 0 1 JJAF COC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587688916 ZGIGFCDFYIYLOZ-SBKAZYGRSA-N 496.174 4.783 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849222 RKUTXMYCUWVSHX-FKIZINRSSA-N 454.361 4.642 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 587859492 JRCJNRVMWFPLNR-CQSZACIVSA-N 474.344 4.958 0 1 JJAF COc1ccc(OCc2ccc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)o2)cc1 587867774 AIPIZQVBBHSDQJ-UHFFFAOYSA-N 473.407 4.842 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(OC)c(OC)c2OC)c2ccsc2CCN1Cc1cccn1C 962374440 PVKBSVFSHXXVKU-HHHXNRCGSA-N 498.645 4.758 0 1 JJAF COc1ccc([C@H]2C[C@@]3(CCO2)N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)cc1 962925068 XUBQIGZQKXGYJI-ZWEKWIFMSA-N 461.514 4.539 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962951620 FQJOJVNAJTTZIJ-XHDSLABCSA-N 466.544 4.685 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@]3(C[C@@H](NC(=O)c4cccc(C(F)(F)F)c4)c4ccsc43)c3cccc1c32 963021583 GPJSHTFBVOTCTE-JSXNVLRUSA-N 497.542 4.939 0 1 JJAF CCCOc1ccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c(OCC(=O)NC[C@H]2CCCO2)c1 963124525 QUOKJDPCXRYYAW-CJAUYULYSA-N 493.431 4.691 0 1 JJAF CC(=O)c1ccc2c(c1)/C(=C\c1cccc(OCc3cn(Cc4ccccc4)nn3)c1)C(=O)N2 1772655684 UQJAABUYODSRAV-DHRITJCHSA-N 450.498 4.601 0 1 JJAF CC(=O)n1ncc2ccc(NC(=O)c3ccccn3)c(N3CCC(Oc4ccc(F)cc4F)CC3)c21 1857614664 CEBSBNDEMZUZDX-UHFFFAOYSA-N 491.498 4.670 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@H](C)c3ccccc3)c(Cl)c2)cc1 1857749688 VMHNMQCWPLURSW-MRXNPFEDSA-N 458.967 4.850 0 1 JJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CCC(CO)CC4)C=C3C)o2)cc1 2356756411 CICRAVSSLVAPNV-SONWIMMPSA-N 453.627 4.847 0 1 JJAF O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2 1341770 YKYYXRHHCSFBGY-HSZRJFAPSA-N 466.559 4.949 0 3 JJAF COc1ccc([C@@H]2CN3C(=O)CN(CCCc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2135132 COZOGIOGAGVPJN-VVFBEHOQSA-N 493.607 4.841 0 1 JJAF biogenic CC(C)CCN1C(=O)[C@@H](NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 3796139 GJIUZUFTZYRFFF-XMMPIXPASA-N 456.546 4.934 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4153589 FXNWFSFLRHBVCD-CFHBPZCVSA-N 452.595 4.824 0 1 JJAF CCOc1ccc(CO[C@H]2[C@@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 4201919 XUIUVPHHFKBKNF-KKGFQHLNSA-N 474.594 4.847 0 1 JJAF COc1ccc2c(c1)[C@@H](NC(=O)CCCCCN1CCN(c3ccccc3OC)CC1)CCC2 13586522 LNUFHAXUDNBNLD-VWLOTQADSA-N 465.638 4.580 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@H]1[C@H]2C[C@]2(C)C[C@H]1c1c(c3ccccc3n(C)c1=O)O2 14637239 DUHDIWSVGBLULV-GCIUHJGESA-N 482.580 4.990 0 1 JJAF C[C@H]1CCC(=O)N1[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C 27320572 FYOWCEWBSIGRDW-IQDHUREWSA-N 484.706 4.502 0 1 JJAF O=C(Nc1ccccc1)[C@H]1CCCC[C@H]1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1 28569050 QHFGJWHNWJVSNC-FTJBHMTQSA-N 473.661 4.918 0 1 JJAF COCCn1c(=O)n(C2CCN(CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21 28874648 LTMJVVWUKDXQNB-HHHXNRCGSA-N 495.664 4.897 0 1 JJAF O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1 35620487 ZMSNARUZUICOMA-UHFFFAOYSA-N 473.476 4.836 0 1 JJAF O=C(O)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O 40894361 GYFNSMGKWXLJEX-MDQGVCTMSA-N 465.509 4.528 0 1 JJAF COc1cc2c(cc1OCCCCO)Nc1cc(Nc3cc(F)nc(F)c3)ccc1C(=O)N2 42967084 DSBNXQHRCXZMLD-UHFFFAOYSA-N 456.449 4.573 0 1 JJAF COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccc2)nc1OC 43203235 UUWDXNQROXJRSZ-UHFFFAOYSA-N 460.921 4.806 0 1 JJAF Cc1cc(C)cc(Oc2c(CN(C)Cc3ccco3)c(C)[nH]c(=O)c2I)c1 45301511 CCSLPGPUIUYFBC-UHFFFAOYSA-N 478.330 4.922 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3[C@@H](O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1 68205907 NKUHIYVIEOLYJK-JXVSTWQXSA-N 478.980 4.768 0 1 JJAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)C2CCCC2)nn1 70463236 LYXQKLVAGXENOG-AOMKIAJQSA-N 456.484 4.578 0 1 JJAF C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208437 WBUQIPXPGISUBU-OYDLWJJNSA-N 452.595 4.597 0 1 JJAF COC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 83291140 LOMYNLNNGFNSAK-RQKPWJHBSA-N 478.585 4.760 0 1 JJAF O=C(O)[C@@H]1Cc2c(ncn2CC2CCCCC2)CN1C(=O)C(c1ccccc1)c1ccccc1 84525210 CGFDMSLBXIMNIR-VWLOTQADSA-N 457.574 4.633 0 1 JJAF CCCCn1cccc1[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84614633 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N[C@@H](Cc1ccccc1Cl)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587059760 WBERVCXUGMGRMN-SFHVURJKSA-N 461.374 4.913 0 1 JJAF CC(C)Oc1cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2cc1Br 587113875 WAORUJCKOYNWRC-UHFFFAOYSA-N 481.276 4.833 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238790 FXRNWEMKWTYQAD-ODIUBACGSA-N 494.386 4.579 0 1 JJAF CN1CCO[C@H]([C@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587331387 PMCCKSUGLXYXAU-GNKBHMEESA-N 467.924 4.770 0 1 JJAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344772 NNDHBIMFDGKJIA-DPJCOKGPSA-N 469.509 4.823 0 1 JJAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587347108 LCKFNWQZCLMFTG-NAKRPHOHSA-N 492.499 4.707 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2[nH]nc(I)c12 587567217 CENRUAZMUURDQH-FXAWDEMLSA-N 484.249 4.576 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588067 RSGTWTDRPJZJJD-LVXARBLLSA-N 481.464 4.519 0 1 JJAF COC(=O)c1sc2ncc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1C 587619663 UEHQNCKGDQSPQM-UQBPGWFLSA-N 461.495 4.974 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Nc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587669443 NBMWDDYGZUGNCN-UHFFFAOYSA-N 459.502 4.950 0 1 JJAF Cc1cccn2c(Br)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)nc12 587679511 GGZYRAXNDDGZDQ-ZUZCIYMTSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)(c2ncc[nH]2)N1 587684407 WJGZXZGCPOESCA-JEOXALJRSA-N 465.164 4.900 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(C(C)(C)C)cc3)c2O)c(O[C@@H]2CCOC2)c1 587927739 XRUIWCRXGAHAGK-LJQANCHMSA-N 451.519 4.807 0 1 JJAF CN(CCO)c1ccc2cc([C@@]3(C)NC4(CC4)Cc4ccc(Br)cc43)ccc2c1 961321873 KMQGTQUFRQVJHG-XMMPIXPASA-N 451.408 4.973 0 1 JJAF COc1ccc(Cl)cc1[C@@]1(CCC(=O)O)NC2(CC2)Cc2ccc(Br)cc21 961610919 CCUMHDDFCXZLOD-NRFANRHFSA-N 450.760 4.898 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@H]1COC(C)(C)O1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673196 GLOHSALUHMCYTQ-NHCUHLMSSA-N 465.468 4.614 0 1 JJAF Cn1nc(-c2ccccc2)c([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1Cl 962713117 NVNBREUUGCAXAO-CRAIPNDOSA-N 453.823 4.587 0 1 JJAF O=C1c2ccccc2[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2cc(O)ccc21 962955907 NDGVCUVBXZMLHU-SANMLTNESA-N 465.471 4.899 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Oc3ccc(Cl)c(C)c3)cc2)NCCc2nc3ccccn3c21 962991449 WBCOQKNQDSUIHH-MHZLTWQESA-N 489.959 4.610 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)C(Br)=COc1ccccc12 963198034 VCHOLZGECMSCNV-KPZWWZAWSA-N 474.660 4.830 0 1 JJAF O=C1[C@@H](Cc2ccccc2)[C@@]2(C=CN1CCc1c[nH]c3ccccc13)NCCc1ccc(O)cc12 963329390 NPHSSEUWXXOJMU-OFSOJUDTSA-N 463.581 4.672 0 1 JJAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@]3(N[C@H](C)Cc4c(OC)ccc(OC)c43)C2=O)cc1OC 963605594 GNUNODVHUTYYPG-CUGAEULOSA-N 489.568 4.510 0 1 JJAF O=C(NS(=O)(=O)[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1c1ccccc1)c1cccs1 1857769880 NMQFTMHFODMFMW-RPBOFIJWSA-N 487.606 4.842 0 1 JJAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)on1 61904127 MBMRLSJSJSBBFD-JOCHJYFZSA-N 457.505 4.917 0 3 JJAF CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@@H]2CC(=O)NCCC(C)C 203469331 IYUNPPBWVKDSSU-LVXARBLLSA-N 475.029 4.511 0 3 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043715 LCNOBBOTJNOUNZ-ILBGXUMGSA-N 462.619 4.549 0 1 JJAF CN(C)CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4ccc(Oc5ccccc5)cc4)C3=O)cc12 13603468 LSYXOPPJMZUQIF-HHHXNRCGSA-N 482.584 4.727 0 1 JJAF O=C(CCCN1CCN(CCCc2ccccc2)CC1)N(Cc1ccccc1)c1ccccn1 22925759 QICHBHLWZOHDPI-UHFFFAOYSA-N 456.634 4.645 0 1 JJAF c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@@H](Nc5nccc(-c6cccs6)n5)CO[C@@H]34)cc2)cc1 25435264 ITJGYZUZRSIWEB-MFYWSIJSSA-N 470.598 4.609 0 1 JJAF biogenic CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(Cl)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28265561 CVQQCXXEZQCMNT-RTWAWAEBSA-N 459.981 4.748 0 1 JJAF CN(C)CCN1C(=O)c2cccc3c2c(cc2[nH]c(-c4ccc(C(F)(F)F)cc4)nc23)C1=O 28825799 HRZGBPLLPYQXBR-UHFFFAOYSA-N 452.436 4.560 0 1 JJAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1 29044304 XGRAVLAUZKWSQZ-IRLDBZIGSA-N 470.038 4.587 0 1 JJAF CCOC(=O)Cc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2C)cc1 34858519 VQZONGXAXIKLQY-UHFFFAOYSA-N 455.551 4.944 0 1 JJAF CC(C)C[C@H](C(=O)N[C@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35806234 QIAMXJOTBUUWIA-AJYOTADPSA-N 498.627 4.812 0 1 JJAF biogenic NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cc(F)cc2F)c1N 35934748 XSNNISZIJFKIOQ-UHFFFAOYSA-N 451.404 4.803 0 1 JJAF CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](CCc3ccccc3)(CC(C)C)C2=O)cc1 45260040 VASRCYVPCXINGR-MUUNZHRXSA-N 477.653 4.570 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(NCCC(C)C)c2cc1OC 82131148 CHARTBXPZMNNJG-UHFFFAOYSA-N 477.609 4.634 0 1 JJAF CC(C)N(C)C(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 95561458 GPSFPLKTECYBTR-HXUWFJFHSA-N 462.606 4.616 0 1 JJAF COc1cc(Br)c(CNc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC 95602095 HNSCSPWALDKQAD-OAHLLOKOSA-N 455.780 4.815 0 1 JJAF CCCCc1c(C(=O)N[C@H]2CCCc3ncn(C)c32)cnn1-c1ncc(C)c(-c2cccs2)n1 96273292 AAUARBMANVIYBT-IBGZPJMESA-N 475.622 4.583 0 1 JJAF O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1 108670011 NJZQQPNMYSXORF-PMACEKPBSA-N 452.279 4.744 0 1 JJAF O=C(O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccc(F)cc23)cc1 114926128 ZQNJHVSALZGLRX-UHFFFAOYSA-N 455.392 4.776 0 1 JJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cc21 143522544 OMUXIRKJZSLOCR-QGZVFWFLSA-N 483.437 4.938 0 1 JJAF O=C(O)CCCCCCC(=O)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 209495790 IZDYDAHMQBPTHB-UHFFFAOYSA-N 459.370 4.636 0 1 JJAF Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1 213590970 SPYVZMIWNDEJND-UHFFFAOYSA-N 498.587 4.623 0 1 JJAF COc1ccc(-c2c(C(=O)NC3CCN(CC(C)C)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 299826071 FIDDBBSOQKUFGA-UHFFFAOYSA-N 499.995 4.932 0 1 JJAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2NCc2ccc(Cl)cc2)CC1 299854698 BBLOZYVNCDNRNH-UHFFFAOYSA-N 477.008 4.558 0 1 JJAF O[C@](CSc1nnc(-c2ccc(Cl)cc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl 299871745 ZDPOVXODWZAIAM-IBGZPJMESA-N 481.796 4.704 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299884284 SUNHCWLBSSJMPU-JKFKMHIGSA-N 487.358 4.944 0 1 JJAF C=C(Br)C(=O)Nc1cccc(-c2cn3nc(Cc4ccc(OC)cc4)sc3n2)c1 474608464 MDGAPRIMQFBSOV-UHFFFAOYSA-N 469.364 4.904 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586936455 NBTJERBQIPWANO-HNNXBMFYSA-N 461.556 4.948 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 586956405 JQKONILOANPPSY-UHFFFAOYSA-N 489.475 4.889 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4ncc(C(F)(F)F)cc4[nH]3)cc2cc1Br 586999202 VPPVRFQQARKCTO-UHFFFAOYSA-N 454.202 4.911 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2c1 587162148 DDUKAJRRIWJFCZ-UHFFFAOYSA-N 451.523 4.631 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4c(O)cccc4Oc4c5c(cc(OC)c41)O[C@@H]1OC=C[C@@H]51)[C@@H](C2)C3=O 587453399 ODLUIIUKGFEHEG-KRGCDFRSSA-N 484.460 4.552 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509440 CUNNRZRAEOXXGE-LJAQVGFWSA-N 469.537 4.976 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c2O1 587551456 FNNICIDORFUQSC-WZONZLPQSA-N 471.248 4.917 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1 587608473 QXMSPHOVXNKNDX-ZEQKJWHPSA-N 475.522 4.616 0 1 JJAF Nc1sc2c(c1[C@]1(c3ccccn3)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)CCC2 587616771 GVHDDBXCHFPBNX-GJZUVCINSA-N 456.523 4.825 0 1 JJAF Cc1cc(C)n(Cc2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2)n1 587661937 UEFIQGIZNOVMSY-UHFFFAOYSA-N 452.489 4.753 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSc2ncc(CO)n2C)(c2ccc(F)cc2)N1 587729838 DTYPLEUNMHEVBC-DMZKTXOQSA-N 494.405 4.523 0 1 JJAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587741489 HPYFGPRBSBCDDR-DIFFPNOSSA-N 450.352 4.600 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1ccccc12 587835001 SZWJMTPFUVSRFM-LKEWYZSESA-N 468.322 4.774 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)n1cc(Br)cn1 587864290 NVIJZRMIIQUSEZ-NSHDSACASA-N 457.250 4.828 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(CN2CCN3CCC[C@@H]3C2)cc1 587867154 WJTQNYJBVHYUNG-HSZRJFAPSA-N 498.549 4.936 0 1 JJAF COc1cc(Cl)cc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c1O[C@H](C)C(=O)O 962718323 YAJZAWHIYXHPGZ-VWLHBSKXSA-N 465.974 4.793 0 1 JJAF O=C(O)c1cccc2c1CCN[C@@]2(c1cccc(C2OCCO2)c1)c1ccc(F)c(Cl)c1 963135136 WVEAJRREHMQLSZ-VWLOTQADSA-N 453.897 4.660 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963202371 YZNMITMGOOKBCD-HTAPYJJXSA-N 469.887 4.935 0 1 JJAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CC[C@@H]2CCCC[C@@H]2C1 1772634433 BAKMTPXQGKHFTQ-PKOBYXMFSA-N 456.537 4.802 0 1 JJAF CNCCCOc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1 1857588927 HWSQBCAERUMYCC-UHFFFAOYSA-N 493.599 4.861 0 1 JJAF C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl 1857640205 BUSXEFVPHHJABW-UHFFFAOYSA-N 494.983 4.551 0 1 JJAF Oc1ccc([C@H]2[C@H]3c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4O)[C@H]2c2cc(O)cc(O)c23)cc1 2356389746 GNSJZCNHHBQAHE-HXVUFMGFSA-N 470.477 4.784 0 1 JJAF CCCCCC=CCC=CCCCCCCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 2356451110 SVRBKLJIDJHADS-QFIPXVFZSA-N 477.579 4.796 0 1 JJAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@@H](c2cc(C(=O)Nc3ccccc3Cl)no2)C1 61905248 GLGBGNBZDDOXQR-OAHLLOKOSA-N 469.973 4.631 0 3 JJAF CSCC[C@@H](C(=O)Nc1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95570463 KXDBWLPWLZGRRX-IBGZPJMESA-N 466.573 4.600 0 3 JJAF CCOC(=O)[C@@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1C1CCCCC1 205858587 MTSZJTCMRSIYJE-FQEVSTJZSA-N 472.590 4.858 0 3 JJAF O=P(O)(O)[C@@H](Cc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 1545207 UGLAENRVRPVULB-UIOOFZCWSA-N 499.511 4.640 0 1 JJAF Cc1ccc([C@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2137742 ADWOKPMKTHOHMP-AYWVHJORSA-N 481.571 4.890 0 1 JJAF biogenic CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4214900 LQVCWAREJSTNGT-VXKWHMMOSA-N 451.970 4.622 0 1 JJAF O[C@H](CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 19361037 YIBOKAQCZWKXIM-MUUNZHRXSA-N 479.615 4.968 0 1 JJAF COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1OC 28524768 GNXHGZZMPKQVRQ-WUXMJOGZSA-N 458.470 4.791 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cc(Cl)cc(Cl)c2)n2nccc2N1 34358636 VMNSYHUFJPXNAW-HSZRJFAPSA-N 486.378 4.967 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCc2ccccc2C)n1 45187915 SYWMQLFOWUZOPZ-MHZLTWQESA-N 495.627 4.924 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 45302006 XLBVXUNGTCLZSI-GOSISDBHSA-N 459.619 4.780 0 1 JJAF CS(=O)(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1 73160310 PSWKECDRCXIRBL-UHFFFAOYSA-N 489.081 4.543 0 1 JJAF COc1cc(C)c(Cl)cc1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@H](c2ccccc2)C1 73163468 SUFGBORUHBLBRE-QFIPXVFZSA-N 455.967 4.660 0 1 JJAF O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2nccc(Cl)c12 113506037 JZVJCDLWFRCCRA-UHFFFAOYSA-N 465.840 4.665 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1ccccn1)CC2 143952680 KZKWYMQQJUZQKB-YRNVUSSQSA-N 460.505 4.512 0 1 JJAF CCOc1ccccc1CN1CC[C@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1 148618356 DIGXPRWFVSNBJZ-DEOSSOPVSA-N 466.622 4.753 0 1 JJAF CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 167367422 ZTIRNZHAFJWDRP-RQNOJGIXSA-N 482.636 4.550 0 1 JJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC4(c5ccc(Cl)cc5)CCOCC4)ncc23)ccn1 205428569 YICILKVIDWKMSW-UHFFFAOYSA-N 462.941 4.809 0 1 JJAF O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)c4c3OCC4)cc2)c1 205632247 JZJGRFPBWZBOJE-DEOSSOPVSA-N 461.489 4.696 0 1 JJAF COc1ccccc1CC(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 210670039 RICFPYPDGDXXBB-UHFFFAOYSA-N 463.622 4.537 0 1 JJAF CN1[C@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)[C@H]([C@H](O)c3ccccc3)[C@@H]1C[C@@H]2OC(=O)c1ccccc1 238741416 PIIYQZUBXQHXDG-AETNBWKLSA-N 497.591 4.663 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1/C=C1\NCCc2cc(O)c(OC)cc21 238780367 HGKUIFWBUIVOMP-JPLXZLJNSA-N 464.606 4.550 0 1 JJAF C[C@H](CN1C[C@H]2CC[C@H]1C2)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 299810787 GWWFGFGSTXCAIL-COJSNBRMSA-N 461.450 4.768 0 1 JJAF CCOC(=O)c1sc2ccc(NCc3nc[nH]c3C)cc2c1NC(=O)c1ccc(OC)cc1 299857451 CXPXKBZPLQAJFX-UHFFFAOYSA-N 464.547 4.983 0 1 JJAF CCCNc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 474609856 WHQNWALJPHUYNH-MHZLTWQESA-N 487.644 4.984 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(CSc3nnc(-c4ccc(C)cc4)n3C)nc2c1 586965732 WXPMOEXBKSHJLY-UHFFFAOYSA-N 472.368 4.508 0 1 JJAF Clc1ccc(C2=C[C@H](c3nc4c(Br)cnc(Br)c4[nH]3)ON2)cc1 587076164 JZVGLCWXEXUMSG-LLVKDONJSA-N 456.525 4.753 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4nc(Br)c[nH]c-4n3)c(Cl)cc12 587078492 SIJSGWIALRDGOH-SECBINFHSA-N 463.719 4.919 0 1 JJAF CC[C@H](c1nc2cc(F)cc(Br)c2[nH]1)n1cc(I)c(C)n1 587184586 DCRYYKQDJRYFNT-GFCCVEGCSA-N 463.092 4.573 0 1 JJAF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2c(N)ncnc2[nH]1 587197927 QFFXAVBPPPKWLT-UHFFFAOYSA-N 462.513 4.987 0 1 JJAF O=C(NC1(c2nc3ccc(C(=O)O)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237302 FRVWQWSCEJRRSN-UHFFFAOYSA-N 483.524 4.806 0 1 JJAF O=C(/C=C\c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)Nc1ccccc1 587243923 KGULMTLYCBODGE-SEYXRHQNSA-N 452.923 4.669 0 1 JJAF O=C1c2ccc(O)cc2O[C@](CN2C(=O)CCC2=O)(c2ccccc2Cl)[C@H]1c1ccc(F)cc1 587326899 DLDHGHWKPBPJPF-AZGAKELHSA-N 479.891 4.588 0 1 JJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1ccccc1Cl 587377463 IPKJPNFYCXWVOZ-JOCHJYFZSA-N 466.921 4.963 0 1 JJAF CCN1N=C(Br)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc3c(cc21)OCO3 587494960 AQGUGSRLAWAWCT-QHCPKHFHSA-N 469.335 4.703 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1 587608472 QXMSPHOVXNKNDX-OZXSUGGESA-N 475.522 4.616 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587618063 MIOULMUETWKLRS-WNCULLNHSA-N 484.533 4.604 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(F)cc3F)c(=O)c3ccccc23)c(O)c1 587667537 OABJSFFRCXCWHI-UHFFFAOYSA-N 479.483 4.613 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587668026 YRXXEWSCFDFSEK-KRWDZBQOSA-N 475.520 4.862 0 1 JJAF COC(=O)C[C@]1(c2ccccc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587677879 MJAKZJKKGCPDAK-NSPYISDASA-N 471.164 4.692 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)ccc2N(C)CC(=O)O)N1 587714084 UOWRNUBCAZMEPL-DGIBIBHMSA-N 475.280 4.751 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587740703 FCLWPCZXCQGOLE-XMHCIUCPSA-N 463.347 4.543 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3c(cc2[nH]1)OCCCO3 587788167 QLKQLZAPFAWBBQ-UHFFFAOYSA-N 492.484 4.698 0 1 JJAF COC(=O)Cn1cc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c2ccccc21 962642194 OFFZKOXAJAVTPR-RNWIMVQKSA-N 451.570 4.651 0 1 JJAF CCOC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N12 962650350 ZDJRBXFJMYZHPY-IQXUILJHSA-N 472.585 4.676 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccsc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962928328 XMWVAGJDLIPXKK-JYFHCDHNSA-N 481.570 4.822 0 1 JJAF COC(=O)[C@@H]1CC[C@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963442461 CYFMPAVRZGOIGN-GTCJMHBKSA-N 494.547 4.614 0 1 JJAF CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl 1857600946 RPKWQRUGASWUBS-HXUWFJFHSA-N 457.977 4.929 0 1 JJAF COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN6CCCC6)cc5)c4c3c2)cn1 1857651695 KKQVVSLEPYUYBS-UHFFFAOYSA-N 494.551 4.842 0 1 JJAF COCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1 1857753309 ROMAHJZEHBXJSU-UHFFFAOYSA-N 493.562 4.804 0 1 JJAF CN[C@H]1[C@H](C)O[C@@H](O[C@@H]2CC=C(C)CC(C)=CC=CCCCCNC(=O)C=CC=C[C@H]2C)C[C@H]1O 2356696113 ITUGKYIZQDNKMM-WYZVHXCHSA-N 486.697 4.733 0 1 JJAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@]14C=C[C@H]5C[C@@]1(C[C@]41CCC[C@H]1[C@H]5NCCNC1CCCCC1)[C@@](O)(C3)C2 2356771463 YCVUXZLAQBBJDL-XSHNUEIRSA-N 492.748 4.718 0 1 JJAF COc1c(O)c(Cc2cc[nH]c2)c2c(c1OCCC1(O)CCCC1)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356829017 WHLXMFJJTQIVDK-QFIPXVFZSA-N 493.556 4.806 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2OC)c1 770311 CGRRCLFNMDFFHS-AHKZPQOWSA-N 473.573 4.568 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 771047 YJAXZDGUFFITEF-NOZRDPDXSA-N 480.586 4.615 0 1 JJAF O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2n1-c1ccc3ccccc3c1SC2 1654580 IFJGFQAURHHDFU-UHFFFAOYSA-N 492.048 4.659 0 1 JJAF COc1cc(Nc2ncc3c(C)nc(-c4cccc(Br)c4)n3n2)cc(OC)c1OC 6716392 OPHVXMFZPABPCU-UHFFFAOYSA-N 470.327 4.632 0 1 JJAF COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 8662764 AITAJJAVEPMWPJ-AWEZNQCLSA-N 493.789 4.507 0 1 JJAF CO[C@@H]1[C@H](c2c3c(c(O)c4c2O[C@H](c2ccc(O)cc2)CC4=O)C=CC(C)(C)O3)OC1(C)C 13436875 YNPMOVGGQKFPCZ-YRUKQIKQSA-N 452.503 4.853 0 1 JJAF biogenic CC(C)N1CCN(CCN2CCN([C@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O 26671148 CVLNVCXWAROBFP-AHWVRZQESA-N 467.057 4.680 0 1 JJAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@](O)(c1ccccc1)C1CCCCC1 28569060 RLXLAVLKBFSJQT-PMERELPUSA-N 460.662 4.941 0 1 JJAF N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccc(Cl)c(Cl)c1 40492374 LMULOQOHXLHEER-UGSOOPFHSA-N 494.325 4.551 0 1 JJAF C[C@@H](CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 45386310 DPYUFQCUTCRCNH-IBGZPJMESA-N 491.579 4.738 0 1 JJAF CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCCN(C)C)CC[C@H]1[C@H](c1ccccc1)N2 49035578 FBIGJOOZDUWKCV-DTBHQADXSA-N 485.694 4.684 0 1 JJAF Nc1cc(Oc2ccc(Nc3ncncc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1 49088211 IBZVGXIEIDAUIV-UHFFFAOYSA-N 452.396 4.659 0 1 JJAF CC1(NC(=O)c2cccnc2)CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccc(F)c2)CC1 53230172 PEVKJSMXFNSVPK-VWLOTQADSA-N 480.628 4.633 0 1 JJAF CCN(CC)CCOc1ccc(-c2coc3cc(OCCN(CC)CC)ccc3c2=O)cc1 66260251 FRNKFTZZJZDMQK-UHFFFAOYSA-N 452.595 4.901 0 1 JJAF COc1ccc(CCNc2ncc(-c3ncc(C)o3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 82167325 SNCNGBCZHLBFIT-UHFFFAOYSA-N 476.533 4.796 0 1 JJAF CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Br 84706971 GBGXQVBPMITOOW-KRWDZBQOSA-N 466.319 4.823 0 1 JJAF CCCNC(=O)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 84732701 CAABEMBPTVKPLJ-UHFFFAOYSA-N 453.420 4.711 0 1 JJAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 95583959 PWRKNQAESJZFNC-UHFFFAOYSA-N 485.672 4.643 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)NCc1ccc(F)cc1 100705881 WAOORSZSKMNMBH-UHFFFAOYSA-N 458.518 4.779 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OC(F)F 169694958 PUPOXPGISMEVTO-VQTJNVASSA-N 468.456 4.831 0 1 JJAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(Cl)c(F)c3)cn2CCN2CCCC2)CC1 219781104 WUMMWDXRTHGRCO-UHFFFAOYSA-N 498.050 4.757 0 1 JJAF O=Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1 221670839 SLNSEPAGEHPBBD-DEOSSOPVSA-N 465.452 4.713 0 1 JJAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 299881677 OLOUCCWDUWBRSH-KUWBRRTOSA-N 493.604 4.620 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299885813 WBUQIPXPGISUBU-HUVFLSCGSA-N 452.595 4.597 0 1 JJAF CN(Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928486 AXPWBOHXIKOPLH-UHFFFAOYSA-N 498.708 4.698 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cncc(Br)c4[nH]3)cc2)cc1F 587147430 MQMVBQZGCLXRBU-UHFFFAOYSA-N 453.315 4.867 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccnc(Br)c4[nH]3)cc2)cc1F 587148061 YZGVEOKSEAEZSE-UHFFFAOYSA-N 453.315 4.867 0 1 JJAF COC(=O)c1cc2nc([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2c(F)c1Nc1ccccc1 587175012 VJUDKNDKRKOXKA-RUZDIDTESA-N 463.440 5.000 0 1 JJAF CC(C)(C)OC(=O)N[C@H](c1nc2c(I)cnc(Cl)c2[nH]1)C1CCCC1 587225440 KTVWWZVFXXTKPX-NSHDSACASA-N 476.746 4.972 0 1 JJAF CCn1ncc(I)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333370 GDJUCQXVFXTRTD-NQIIRXRSSA-N 492.288 4.627 0 1 JJAF C[C@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345716 KAXNMXREVSLEKO-ZEQKJWHPSA-N 474.444 4.670 0 1 JJAF COC(=O)N1C[C@@H]2Cc3c(nc4c(oc5ccccc54)c3-c3cccc(OC)c3)C[C@H]2C[C@@H]1C(=O)O 587364312 SRGPNVLLIDUVCE-PNLZDCPESA-N 486.524 4.913 0 1 JJAF CC(=O)[C@H](O)[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533466 UFCZBQUHOGPJBT-IEVQEWPMSA-N 496.559 4.695 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Br)cc1)c1cncnc1 587538379 AGNPGLYBIMBFSR-QPPBQGQZSA-N 475.298 4.850 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541088 SPHOYUKHLWRBCA-WIYYLYMNSA-N 455.260 4.644 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2c1 587783202 ZPEIEAQBVLYPLD-UHFFFAOYSA-N 451.548 4.545 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cccc(O)c1C2=O 587835756 XXJRQLCGNPRMBQ-YYUOZPCZSA-N 468.322 4.678 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)/C=C1/NC(=O)c2c(sc(C)c2C)N1 587866880 LQOLWHKLWUCIKR-YBEGLDIGSA-N 476.480 4.983 0 1 JJAF CCC[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(OC)cc1 653740474 SEKQGOCSPOANLZ-KRWDZBQOSA-N 471.025 4.724 0 1 JJAF CC1(C)C[C@@]2(N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2cc(Br)ccc2O1 962631409 KQRKAYZEPQZVGB-UZLBHIALSA-N 486.284 4.751 0 1 JJAF COc1cc2c(cc1OC)[C@]1(C[C@@]3(c4ccc(C)cc4)Nc4ccccc4N3C1=O)N(C)[C@@H](C)C2 962638768 XMWYTHYNCHYQJO-BYINOTAFSA-N 469.585 4.799 0 1 JJAF C[C@H]1C[C@@H](C)CN(CCOc2ccccc2[C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)C1 962692463 FDGWHONWQGBZNT-NLMORAJGSA-N 494.529 4.890 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2cccc(C(F)(F)F)c2)NCCc2c1c(C(C)C)nn2C 962915867 VQJHMDKPBIPCPI-XMMPIXPASA-N 457.496 4.925 0 1 JJAF CN1C=C(C(=O)O)[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2cccc(Cl)c21 962963680 YNQSBNLLADFVJK-HSZRJFAPSA-N 478.898 4.672 0 1 JJAF Cn1ccc2c1CCC[C@@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006981 ASXMUTAHDCBZQB-HOFKKMOUSA-N 473.960 4.891 0 1 JJAF COC(=O)[C@@H]1CCC[C@@]2(CC1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963034017 YDKSUTJSDGLSHW-UKPISFLSSA-N 494.975 4.922 0 1 JJAF COc1ccccc1[C@@]1(c2cccc(CN3CCC3)c2)NCCc2cc3cccc(OC)c3nc21 963049158 VFQJHKZCKQSSDV-SSEXGKCCSA-N 465.597 4.895 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 963170026 HQUNOGBQCXVWSP-YJBOKZPZSA-N 465.777 4.699 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]21C(c2ccc(O)cc2)=COc2cc(O)cc(OC)c21 963268884 ADZBISSQPQPRGZ-VWLOTQADSA-N 451.906 4.591 0 1 JJAF CNCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C 1772582369 GMAVZOAXIGWUEM-UHFFFAOYSA-N 490.029 4.836 0 1 JJAF CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O 1772584929 ZTLVQLMWISVHNO-GCCDZNBQSA-N 478.633 4.691 0 1 JJAF COc1ccc(C(=O)N[C@@H](c2nc(C(=O)NC3CCC(F)(F)CC3)cs2)C(C)C)cc1OC 1772658148 VRYWHJVJRMUQQS-LJQANCHMSA-N 481.565 4.595 0 1 JJAF O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 1857541169 OLFCQYWRYABVJP-UHFFFAOYSA-N 452.923 4.579 0 1 JJAF CCCn1cc(-c2cc3c4c(ccc(NS(=O)(=O)c5ccccc5OC)c4c2)N(C)C3=O)cn1 1857555948 VQSCASYQNZDOTF-UHFFFAOYSA-N 476.558 4.513 0 1 JJAF CC=C1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 2356336371 LZNUCWPZLBKGBS-BRQUWIRTSA-N 452.602 4.675 0 1 JJAF CC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccoc1)CC[C@]3(C)O 2356441569 XDBWBFNQNQYXMX-NNHKIGGUSA-N 468.546 4.539 0 1 JJAF CC(=O)OCC(=O)[C@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356568409 AQOASHLQGOCDTP-JFYREBBBSA-N 490.637 4.641 0 1 JJAF CCCOc1ccc([C@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2133200 OGDKCYFPDNGZTR-ONOMSOESSA-N 489.616 4.653 0 1 JJAF biogenic O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208418 VKUSSUNOKBDVMU-APTRMMRNSA-N 487.358 4.944 0 1 JJAF COc1ccccc1[C@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CCC(N2CCCCC2)CC1 13835160 AHBIGSLRJOQGEQ-MHZLTWQESA-N 463.666 4.662 0 1 JJAF O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 14959400 OWZPGYIQPQJPLP-WNCULLNHSA-N 480.052 4.755 0 1 JJAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 26403624 KTUDWPVXFIWEPN-GPJHCHHRSA-N 499.737 4.539 0 1 JJAF CCC[C@H](NC(=O)C1(NC(=O)c2ccc(F)cc2)CCCCC1)C(=O)c1nc2ccccc2o1 34394658 UCAOQJRMMAGIEO-FQEVSTJZSA-N 465.525 4.567 0 1 JJAF CC(C)(Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1)C(=O)O 38431730 UBPADFUJANMBLR-UHFFFAOYSA-N 481.552 4.598 0 1 JJAF O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc(C(F)(F)F)cc1 40953935 YQWQPCDILQYXLD-UHFFFAOYSA-N 453.508 4.708 0 1 JJAF CC(C)=CCC[C@](C)(O)[C@H]1C[C@H](O)[C@]2(C)[C@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 42875608 XPKDWTIMEBKOMC-SXGOTDATSA-N 490.725 4.650 0 1 JJAF O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)c1ccc(CN2CCCC2)cc1 45211016 CSDHJZWWFSQSFE-UHFFFAOYSA-N 466.339 4.829 0 1 JJAF O=C(NCC[C@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 71318662 VIHBCLOGDPFGGP-KRWDZBQOSA-N 463.384 4.755 0 1 JJAF Cc1ncsc1C(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72186113 BBDDNZAXWCMDTL-FQEVSTJZSA-N 460.525 4.849 0 1 JJAF CN1CCC[C@H]1CCn1c(-c2cccs2)nc2c(NCCc3ccccc3F)ncnc21 82180863 LPJRLFDCRXMPSN-SFHVURJKSA-N 450.587 4.833 0 1 JJAF COc1cc(-c2ccc(C3=NN=C4c5ccc(CNC6CCC(O)CC6)cc5C[C@H]34)cc2)ccc1O 89469208 ARCXNXQFWOKZQL-YIQFJJPYSA-N 481.596 4.840 0 1 JJAF COc1cc(O)c2c(c1)/C=C\CC(=O)OCCCCCCCCOC(=O)CCC[C@H](C)OC2=O 141345342 FUNHSIVETCYYGK-XASXRRJKSA-N 476.566 4.960 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(c(Cl)c(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 169313192 MLOCUSJOUCZTEV-MCFWBGNESA-N 466.958 4.544 0 1 JJAF Cc1ccc2oc(=O)c(C(c3cccc(O)c3)c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1 169341245 PSUOCOKWJVUEQA-UHFFFAOYSA-N 456.450 4.813 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OC(F)F 169695733 CQGTYPCRESGDRZ-FCHUYYIVSA-N 468.456 4.831 0 1 JJAF O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cn1)c1cc2cc(Br)ccc2[nH]1 203656601 CTVIAQGHCLSTLT-UHFFFAOYSA-N 460.328 4.610 0 1 JJAF C[C@H]1Cn2c(nnc2-c2ccc(Cl)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219200130 JPBRKHQNTLZCNC-JTQLQIEISA-N 456.255 4.710 0 1 JJAF C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(CCN)c[nH]c4c3)C[C@@H]1[C@H]2C(=O)OC 238768447 ZOBHQOIVLKIBTQ-HKQJHWFTSA-N 496.655 4.894 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299880988 NENPQQHEARHOBM-CFFRGQMRSA-N 458.558 4.750 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299883851 SBWWMHKJWOBLPS-NOOIUNMQSA-N 478.976 4.550 0 1 JJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895626 QISCUGYMZTVOFC-UHFFFAOYSA-N 479.524 4.967 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1 587068120 HPQNRTUFRRMZAW-UHFFFAOYSA-N 467.938 4.579 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3c(Cl)c(C(F)(F)F)nn3C)nc2c1 587115905 DRRUOICXTDASKI-UHFFFAOYSA-N 451.630 4.575 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(F)cnc(Br)c2[nH]1 587140360 DPHLJWDVJWYKHZ-CYBMUJFWSA-N 493.761 4.718 0 1 JJAF CCn1cc(I)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587340430 UVGQOFSDPAENCJ-NQIIRXRSSA-N 492.288 4.627 0 1 JJAF CCOC(=O)C1=C[C@H](c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)C(=O)N(C)C1=N 587364629 YZDOPNIXKZPPHL-LJQANCHMSA-N 469.497 4.679 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCc4c(Br)c(Br)c5c(c41)CCO5)[C@@H](C2)C3=O 587417456 MQGPTNNRNDEXIT-YEJXKQKISA-N 492.163 4.744 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1sc(C=O)c(Br)c1Br)[C@@H](C2)C3=O 587449855 DOUKPOWNLACOCO-VXJOIVPMSA-N 458.127 4.583 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1c(F)c(F)c(F)c(F)c1F)CC2=O 587466422 NUMQNWHJJOZGHC-JOCHJYFZSA-N 458.379 4.854 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(I)cc1)CC2=O 587472051 PDBKVORSSTXNCR-OAQYLSRUSA-N 479.314 4.702 0 1 JJAF COc1ccc([C@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)c1 587598934 CLDYLDFUOAUAGS-SQHAQQRYSA-N 456.450 4.717 0 1 JJAF Cc1cc(Br)cc(Br)c1OCC(=O)n1ncc2ccc(Cl)cc2c1=O 587651435 SZOVAWHTAZANBW-UHFFFAOYSA-N 486.547 4.603 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3cccn3)c(=O)c3ccccc23)c(O)c1 587663399 CXHAYNCAIDRCTH-UHFFFAOYSA-N 473.577 4.713 0 1 JJAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587693822 FKMKBKOMYSDUQU-XUSGNXJCSA-N 478.749 4.534 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2C(F)(F)F)N1 587712046 NECAHPMIMDMHAZ-XLFHBGCDSA-N 466.294 4.634 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587743337 OKHMMYUUGHWCMR-FATZIPQQSA-N 489.341 4.968 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)N1 587828565 TYWLZOMYQMYNGI-RZFZLAGVSA-N 484.321 4.811 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1ccccc12 587835002 SZWJMTPFUVSRFM-PZSUSGJMSA-N 468.322 4.774 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587851736 IZHSCQGSFMXXNL-LADRHHBVSA-N 478.387 4.529 0 1 JJAF CCOC(=O)COc1cc(Cl)c([C@@H]2c3ccsc3CCN2Cc2cccn2C)cc1OC 962398365 NBRMRSZVGYFQNU-DEOSSOPVSA-N 475.010 4.838 0 1 JJAF CN(C)c1ccc(NC(=O)C[C@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962630322 DZCALQMCZVOTGF-GGXMVOPNSA-N 454.618 4.744 0 1 JJAF Cc1cccc([C@]2(c3ccc(Cl)cc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)n1 962658624 DSWLFUDLWYGNIB-SVBPBHIXSA-N 457.961 4.982 0 1 JJAF Cc1ccc(F)cc1[C@]1(CCCC2OCC(C)(C)CO2)N[C@H](C(=O)O)Cc2cccc(F)c21 962898979 GLSHNMYAZUFMLK-LVXARBLLSA-N 459.533 4.685 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CC(F)(F)F)c1ccc(F)cc1F 963150806 SIZRLYFFFFUFNF-IFXJQAMLSA-N 478.439 4.864 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cc3ccc(Cl)cc3nc2O)N1 963187021 RZYFBZKAPQXQOC-IRXDYDNUSA-N 457.235 4.954 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(Oc3cnccn3)c2)N1C(=O)c1ccccc1 963444412 GVRAGRBFOGZJEF-IGKIAQTJSA-N 490.519 4.991 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 963587855 XWHBJFGSLPHROO-YMGMXPECSA-N 469.541 4.909 0 1 JJAF Cc1cccc2c1[C@@]1(C3CCN(CC3)[C@H]1Cc1cccnc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840848 CUHWBEUHVRIFII-UQARTHHBSA-N 491.632 4.559 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncn3c2CCc2cc(C(F)(F)F)ccc2-3)n1 1857545888 SGRDMAABBSGQMJ-IFXJQAMLSA-N 486.498 4.934 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 2356382183 PMEKYNSLZXHRAG-POWYHZRHSA-N 466.622 4.640 0 1 JJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356777718 CASUEGMMSOOFES-AFPQYULXSA-N 453.652 4.620 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCc1ccccc1Br 770738 XYMZABJVEMFGPF-IRLDBZIGSA-N 469.335 4.849 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4045087 YWJPIMJCSLYFPB-NLRIEGLYSA-N 461.537 4.870 0 1 JJAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cn(C)c2ccccc12 9560847 GHOBLDWAOBUECW-SVBPBHIXSA-N 483.568 4.753 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 13783589 WJHQHAFOOMOTBJ-DOXDAXHGSA-N 484.589 4.727 0 1 JJAF O[C@@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 22927651 QLLFHYHNTSTBKB-YTMVLYRLSA-N 456.630 4.706 0 1 JJAF Cc1ccc(CC(=O)N(CCN(C)C)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 28707774 SIEAESHMFDSCNE-OAQYLSRUSA-N 486.591 4.527 0 1 JJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)c(OC)cc2C1 28766621 XZEJLMPKKLKAGH-QFIPXVFZSA-N 471.594 4.537 0 1 JJAF O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(Cl)nc(Cl)c1 29135139 ZKXJCUMWYFOWRW-UHFFFAOYSA-N 458.280 4.548 0 1 JJAF O=C(COc1ccc(Cl)cc1)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12 34949178 MQNLQFNPDWGMJB-UHFFFAOYSA-N 473.963 4.768 0 1 JJAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 36285511 SXQZVKOUDUGSCX-NRFANRHFSA-N 491.554 4.761 0 1 JJAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2 38147513 WWZNPMCMNQTFRR-JCYRPKCISA-N 456.989 4.605 0 1 JJAF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 40165347 MMHCCHGAKPRCIO-KOYQJJOGSA-N 499.585 4.905 0 1 JJAF endogenous,in-man COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ccncc1 40865047 RZYTYQLZNOQROR-RDOXKSFNSA-N 458.514 4.768 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 45230715 UCFOPVZKMXSJCA-HXUWFJFHSA-N 453.590 4.719 0 1 JJAF CCCCN(Cc1ccccc1)c1nc(NCC(C)(C)CO)nc(Oc2ccc(OC)cc2)n1 82067063 SVZYJIVJYLFZLT-UHFFFAOYSA-N 465.598 4.910 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCN(C)C)cc3)co2)cc1 82069862 XNNBJNVTEJDZIR-UHFFFAOYSA-N 493.604 4.949 0 1 JJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC 82143213 WQJHTLXJPOYPGG-IERDGZPVSA-N 494.592 4.991 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NC)CC1(CCCCC1)O2 82180816 NRMTVYHKWSHZSW-IRLDBZIGSA-N 457.615 4.563 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CC[C@H]2CCCN2C)cc1 82222733 YOQHGHHMXFTLHR-JOCHJYFZSA-N 488.567 4.515 0 1 JJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCc2ccccc2-c2ccccc2C1=O 95664793 BOHOTNADZNISIN-RLPNJSHFSA-N 472.629 4.844 0 1 JJAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2cccc(Cl)c2)o1 101137329 GHCHPHCRNIWWIR-KRWDZBQOSA-N 493.947 4.910 0 1 JJAF Cc1ccc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cc(Cl)cc34)c2)cn1 114348767 JXYHLSHMUKGXOI-AWEZNQCLSA-N 460.925 4.511 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 119308984 KOYNICXFSFFIPU-NIPFBDEWSA-N 452.591 4.589 0 1 JJAF in-man CC(C)[C@@]12C=C[C@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 137844745 AKLNTCAMXUXWIN-OBNJBMLMSA-N 452.407 4.808 0 1 JJAF CC(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O 145507108 GZAZISRRIHQVPL-RXVVDRJESA-N 452.532 4.841 0 1 JJAF CC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2cccc3cc[nH]c23)C1 148936454 LFAMYRIYDFLZDE-DEOSSOPVSA-N 476.621 4.621 0 1 JJAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(F)cc1F 169342147 VQFJSXJIEJDBST-UHFFFAOYSA-N 472.498 4.536 0 1 JJAF Cc1cc(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)no1 169709512 GJWMIDMBRGQLEH-MAUKXSAKSA-N 460.456 4.546 0 1 JJAF COCC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1cc(C)no1 169727866 HYRFYFYYEODIAP-VLCRHTCISA-N 488.375 4.788 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl 205732956 QNGMWIGUDUIKOI-UHFFFAOYSA-N 476.889 4.542 0 1 JJAF O=C(C[C@H]1CC=CCCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 253782797 UKJMKJLWGIJYMN-VWNXMTODSA-N 483.008 4.884 0 1 JJAF CCC/C=C/C=C/C=C/C(=O)O[C@@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 255281710 XRKKWQJXMDOLJE-QYLTXVCXSA-N 480.645 4.862 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299882707 QEYQRMVBJZROEN-AZKPVJIOSA-N 453.967 4.785 0 1 JJAF CCc1ccc(C(=O)NCc2c(C)c(CNC(=O)c3ccc(CC)cc3)c3[n+](c2C)CCC3)cc1 473104055 OAKHSNURJNYSLE-UHFFFAOYSA-O 470.637 4.522 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc(C(=O)O)c(F)cc3[nH]2)c1C=O 586968192 ORSNDKIGJSUFQJ-UHFFFAOYSA-N 458.902 4.712 0 1 JJAF CCOc1cc(/C=C\c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc(Br)c1OC 586977735 HODWLTYTJPTUDN-SREVYHEPSA-N 461.312 4.698 0 1 JJAF COC(=O)[C@@H]1C[C@H]2c3nc4ccc(O)c5c4c(c3C[C@@H]1N2C(=O)OC(C)(C)C)-c1ccccc1C5=O 586988254 OGTAWXBPEGTAQB-MNEFBYGVSA-N 486.524 4.548 0 1 JJAF COc1nccc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587012801 ZODSBXDDYIMOHS-XKTCFARASA-N 491.973 4.596 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587086748 LMWZTTKSTWJLIP-QXMHVHEDSA-N 490.416 4.844 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@@H]4c4cccc(F)c4F)[nH]c3c2)cc1 587153333 YQDNVSLTXMIYIQ-QZTJIDSGSA-N 455.486 4.922 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccsc32)[C@H]1c1ccc(F)cc1 587330267 NQPWQCVEDRJNNL-TVTNDZMWSA-N 477.435 4.971 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(F)(F)C1 587331454 JNFHIVLLQSZITI-CVDCTZTESA-N 463.452 4.905 0 1 JJAF CCN(CC)c1ccc([C@]2(c3ccccc3C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1 587387677 RRSVZLBQVCVHMU-HHHXNRCGSA-N 460.530 4.736 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CC4(CCN(C(=O)OC(C)(C)C)CC4)Oc4ccccc41)[C@@H](C2)C3=O 587441527 GGALSPYQYIQOGB-WTYVLRPYSA-N 477.557 4.890 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587756127 QYXDNBAXIUYTCS-OWJWWREXSA-N 472.402 4.726 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)N1 587773226 XUAGGUBRZSZVCY-CMKMFDCUSA-N 457.384 4.924 0 1 JJAF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cc(Br)cnc1Br 587941092 RMEGFTCMBFHWNG-UHFFFAOYSA-N 470.186 4.776 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@@](c2ccc(Cl)nc2)(c2ccc(F)cc2F)N1)C(F)(F)F 962729857 KCNTWSYAFUKJRY-RXVVDRJESA-N 452.810 4.951 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2cccc(C3OCCO3)c2)N1 962972316 IGMCWOAFNDNJCS-NBGIEHNGSA-N 471.887 4.554 0 1 JJAF COc1ccc([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)cc1CSCC(=O)O 963011890 OTDVCSCLWZGPHR-DEOSSOPVSA-N 454.617 4.791 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CC[C@@]1(C3)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179619 MMLKYLVONIJQKR-KNQAVFIVSA-N 464.871 4.832 0 1 JJAF O=C(Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)c1)c1ccccc1 1772574880 CRFYYJRFPFEDNZ-UHFFFAOYSA-N 488.613 4.872 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCCc1cccnc1)CC3 1772636786 BGGIEPYJBOWGDX-JOCHJYFZSA-N 466.610 4.744 0 1 JJAF Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N([C@H](C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1 1857540956 AJGQYTFSOUXJGF-ZIAGYGMSSA-N 488.441 4.852 0 1 JJAF C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C3CC3)c2)c1)c1ccccc1 1857759773 RLSMINBUAZTLNC-GKVSMKOHSA-N 492.526 4.802 0 1 JJAF O[C@@H]1CN2C[C@H](O)C=CCC=CCC=CCCC3=C[C@H]4CN5CCCCC=CCC[C@](C2)([C@@H]14)[C@@H]35 2356405058 FQEXBPSVPVEZFX-LEHZDZAPSA-N 464.694 4.630 0 1 JJAF CC=C(C)C(=O)OC[C@@H]1[C@H](OC(=O)C(C)=CC)CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC(C)=O)[C@@]21C 2356498853 KVHPEKNLCKNUPO-FCVIODRDSA-N 486.561 4.808 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]2[C@@]1(C)O 2356546240 FJBWUBWZSSBDEN-ZPVPORIWSA-N 486.693 4.785 0 1 JJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356836618 AAEWYYJWMMFWRM-KBASGFPNSA-N 478.701 4.571 0 1 JJAF CC(C)C[C@H]1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O 36382390 WEZDGAMUNRCNNI-GOSISDBHSA-N 458.404 4.603 0 3 JJAF CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1cc2ccccc2s1 61903345 JYCGVYUWFZMUKM-UHFFFAOYSA-N 472.618 4.764 0 3 JJAF CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95570301 KGPZINFSYIMHLX-BTYSJIOQSA-N 474.601 4.818 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)cc(OC)c1 772421 GFVFLUXQWVYJPO-GGAORHGYSA-N 470.978 4.869 0 1 JJAF CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2131880 RXFCATMVFZECIQ-ONOMSOESSA-N 489.616 4.653 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204493 MSIZXAVBAQRXBD-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(-c3ccccc3)cc21 36331971 WIBAMMUCSUETLG-DHLKQENFSA-N 456.571 4.820 0 1 JJAF CCSc1nc2cc(S(=O)(=O)NCc3ccccc3OC)ccc2n1Cc1ccccc1 40881093 BJSLQLIMUNKZIO-UHFFFAOYSA-N 467.616 4.684 0 1 JJAF CN(C)CCOc1cccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1 40933077 LKGLUPJYARHGDQ-UHFFFAOYSA-N 482.588 4.531 0 1 JJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)n1 45195172 QRXJOWXINYRTDY-NRFANRHFSA-N 455.603 4.783 0 1 JJAF Oc1ccc([C@H]2Oc3cccc4c3[C@@H]2c2c(O)cc(O)cc2[C@H](c2ccc(O)cc2)[C@H]4O)cc1 45367613 BRKQVFGKIFSZIN-QWMXJGQVSA-N 454.478 4.954 0 1 JJAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)c(F)c1 49111584 BBYIZUORJHYAIY-VXKWHMMOSA-N 492.558 4.863 0 1 JJAF COc1ccc2[nH]c(C(=O)NCC[C@@H](F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 71316457 WBGWXELVCBHOMZ-QGZVFWFLSA-N 493.410 4.764 0 1 JJAF Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 73158249 HJGRDYLYFWOVOA-AREMUKBSSA-N 476.592 4.512 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C)cc2)C1 95584257 KNYAETNCCFGNEP-QHCPKHFHSA-N 488.565 4.958 0 1 JJAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cccnc2)cc1 95584443 CWOIYHINCMBSPZ-UHFFFAOYSA-N 472.595 4.674 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3C)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598551 KHJFAQLFESYUEF-HDICACEKSA-N 471.648 4.720 0 1 JJAF N#Cc1ccc(NC(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)cc1 118234041 SAUORZAOVJFPPP-HXUWFJFHSA-N 459.460 4.865 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1-c1ccsc1)C(=O)O 169352680 LIFOMKVRGVDGEU-NQIIRXRSSA-N 499.610 4.570 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)[C@@H]2c2ccccc2OC)cc1 169694899 HYGMRXBNVZEGNS-RRPNLBNLSA-N 492.531 4.922 0 1 JJAF Cn1cc(N2C(=O)c3c(c(C(F)(F)F)nn3C3CC3)[C@@H]2c2ccc(Cl)cc2)cc(Cl)c1=O 220443293 WPHNAFYBBIAYKY-INIZCTEOSA-N 483.277 4.992 0 1 JJAF O=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1 221457093 AYJXFYDSGZJWNF-UHFFFAOYSA-N 475.618 4.936 0 1 JJAF Oc1cc(O)cc([C@@H]2c3c(O)cc(O)cc3[C@@H]3[C@H]2c2ccc(O)cc2O[C@H]3c2ccc(O)cc2O)c1 238759103 XIXZNYHEKVCUNJ-NXBJLNSTSA-N 486.476 4.772 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@@H](C(=O)O)[C@H]23)c1 261169682 SQPUPAACQRNHPK-GVEVNFRWSA-N 489.656 4.670 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2c1 586921403 HQVZRLCMQTXKDU-UHFFFAOYSA-N 485.359 4.753 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 586931185 XWNCUKMUCVKMSI-UHFFFAOYSA-N 492.317 4.922 0 1 JJAF CC(C)n1c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)cc(Br)c1Br 587005102 NFHAOBVJINEQHJ-UHFFFAOYSA-N 481.236 4.889 0 1 JJAF CN(C)CCOc1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587071705 PCGWQBMCNAHTAH-HXUWFJFHSA-N 458.990 4.965 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c2c1 587198958 SCFCTXZWMGXYNT-QFIPXVFZSA-N 472.611 4.607 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)nc2c1 587230741 YMCQWUTYGSEBIN-UHFFFAOYSA-N 456.930 4.967 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cc(C)cc2C(=O)c2cc(OC)cc(O)c21 587484137 WWUZJFFDMBDSEW-HHHXNRCGSA-N 460.482 4.526 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OC(C)=O 587540267 MEXVUQISYWCNMO-SIKLNZKXSA-N 485.286 4.792 0 1 JJAF 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JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccccc2F)cc1Cl 103173023 TZHWKGVDSMDBGW-FQEVSTJZSA-N 460.962 4.860 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1 114820621 FSJDACURTSWGHC-HOTGVXAUSA-N 475.376 4.931 0 1 JJAF CN(C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)[C@H](CO)Cc1ccccc1 146526916 JECIAXPQGLCQHS-QHCPKHFHSA-N 458.631 4.863 0 1 JJAF CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)c(F)c2)c1 167031996 YRMFDWPQZRSCJJ-NRFANRHFSA-N 473.508 4.692 0 1 JJAF CCN(C)C(=O)c1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696395 IJYGZJSTHYLUHS-JWQCQUIFSA-N 486.568 4.845 0 1 JJAF COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)[C@H](C)CNC(C)C)c1 204151195 DVBMTJCMGPJACG-GOSISDBHSA-N 460.582 4.572 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(OC4(CC5CC5)CN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204425611 AVCGSFMVTCYYIK-UHFFFAOYSA-N 476.625 4.732 0 1 JJAF CC[C@@H](O)[C@](CC(F)F)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(C)(=O)=O)cccc21 208052175 XDZMYCHAYIIBDW-QUCCMNQESA-N 491.482 4.596 0 1 JJAF COC(=O)c1ncc2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1 299828653 SGWJKIHAJOXGJQ-UHFFFAOYSA-N 460.486 4.688 0 1 JJAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1coc2ccccc12 299841118 YAIIBBXAEOPPHI-SANMLTNESA-N 482.964 4.513 0 1 JJAF Cc1ccc(C(=O)OCC2=CC[C@H]([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1 299851176 APPRZRMVUBRYNF-QFQXNSOFSA-N 455.558 4.725 0 1 JJAF in-man CN(C)S(=O)(=O)n1cc(-c2c[nH]c(=N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1 473110908 XKXRWYTYAHDMMA-UHFFFAOYSA-N 491.598 4.686 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(Cl)cc12 587078086 HEZHDZSGNXZOFZ-ZDUSSCGKSA-N 489.981 4.666 0 1 JJAF CC[C@H](c1nc2cc(Br)cc(C)c2[nH]1)n1cc(I)c(C)n1 587184956 HHQRMDZVUVALDB-CYBMUJFWSA-N 459.129 4.743 0 1 JJAF CC(C)(C)OC(=O)N1C(=O)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1(C)C 587339284 FPFDJAJHGYKZQO-NLFFAJNJSA-N 455.482 4.575 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350490 GUSJBESOOUYIJG-SHQCIBLASA-N 474.440 4.664 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(Cl)c(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413726 PMDOKWDAQYVMIV-SZNDQCEHSA-N 465.727 4.707 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccc(OCC(=O)O)cc1)(c1ccccc1Cl)[C@@H](C2)C3=O 587417272 BEVNYDUQMFLWLT-UQBPGWFLSA-N 450.874 4.503 0 1 JJAF CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514896 QCNURUCABOEQRP-GIGWZHCTSA-N 491.584 4.881 0 1 JJAF Cc1cc(=O)oc2cc(O[C@H](C)C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)ccc12 587656800 PFKXZJZEONLGIC-OAHLLOKOSA-N 488.446 4.864 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCNCC)c(=O)c3ccccc23)c(O)c1 587662027 FLFKEMAWNMRKRX-UHFFFAOYSA-N 464.610 4.816 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(O)c(Cl)c3)c(=O)c3ccccc23)cc1OCC 587669636 VCWWRIOVXWOHBG-UHFFFAOYSA-N 464.905 4.908 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 587866051 CGCUCAFEYBSLEB-SFHVURJKSA-N 457.452 4.657 0 1 JJAF O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 653861704 IUIZAFLRGSJNCN-UHFFFAOYSA-N 469.387 4.743 0 1 JJAF CCOc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C[C@@]21N[C@H](CC)Cc2c1[nH]c1ccccc21 962947542 JSIVTZRHSUBFGZ-DSWNLDEGSA-N 487.522 4.866 0 1 JJAF Cc1ccc2nc(N3CCOCC3)c(-c3noc(-c4ccc(Br)cc4)n3)cc2c1 1772607531 SFTOTYZCSMOLSZ-UHFFFAOYSA-N 451.324 4.859 0 1 JJAF CC[C@H](C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O 1772613146 NORRJXRLZWULAL-IDBMKUKVSA-N 478.633 4.691 0 1 JJAF Nc1ncc([C@H]2CC[C@H](F)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772655997 IYAAUYQUJURBTP-JPEVHGAISA-N 486.950 4.977 0 1 JJAF Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(N3CCOCC3)nc(-c3ccccc3)c12 1857618619 ISNSQLBBUJBJJO-UHFFFAOYSA-N 465.966 4.683 0 1 JJAF CC=CC(=O)O[C@@H]1C=CC=CC[C@H](O)C[C@H](O)C=CC=CCCC[C@H](C)OC(=O)C=CC=CC1 2356324085 GPAVSOORVSIRRW-ROXDYWFKSA-N 470.606 4.819 0 1 JJAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)CCC[C@]3(C(=O)O)CC[C@@]21C 2356518643 WTVAPMRYHVJLGC-RDESEQADSA-N 460.655 4.539 0 1 JJAF COc1cc(O)c([C@H](CCN2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 34961386 IAHVIMBCBUXBEG-FXAWDEMLSA-N 459.583 4.689 0 3 JJAF CCOC(=O)C[C@@]1(CCc2ccccc2)Oc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 95571502 TWPOTOQJSMIKEA-AREMUKBSSA-N 465.571 4.865 0 3 JJAF C/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]12 13432310 FEVCNFNUZYJNNU-FQIPTQIUSA-N 498.616 4.785 0 1 JJAF biogenic,in-vitro O=C(CNC(=O)c1ccccc1)N[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 13831525 CCQJYMIVJPGDAT-OAQYLSRUSA-N 489.881 4.585 0 1 JJAF O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CCCC6)n5)cc4c23)CCC1 28897153 SGZYCMFPTAWGMG-UHFFFAOYSA-N 484.581 4.623 0 1 JJAF CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCOCCOCCOCCO)c1ccc(O)cc1 29320206 CCHZRVCHYJUXAZ-SXOMAYOGSA-N 460.611 4.762 0 1 JJAF CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccccc2)n1 40915380 JQMJIQDOJHINRD-UHFFFAOYSA-N 452.558 4.979 0 1 JJAF Cc1nc(O)c2c(n1)n(-c1nnc(-c3ccccc3)c(-c3ccccc3)n1)n1c(-c3ccccc3)nnc21 45285403 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JJAF Cn1cc(-c2ccc3nc(NC(=O)c4ccccc4)c(Br)n3n2)c(-c2ccc(F)cc2)n1 220874441 INIGGEOXMVDKQQ-UHFFFAOYSA-N 491.324 4.951 0 1 JJAF CS(=O)(=O)Nc1ccc(-c2csc([C@H]3CCCN(C(=O)OCc4ccccc4)C3)n2)cc1 221701209 OJPIUZGVZIPWQV-IBGZPJMESA-N 471.604 4.698 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@@H]3CC[C@]12C 261157519 QGLWEIVMEWURAD-XWKLRLPJSA-N 455.643 4.600 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cnc(C(F)(F)F)[nH]c-4n3)nc2n1 587115238 KAVXLJPAZWEABW-UHFFFAOYSA-N 461.395 4.789 0 1 JJAF COc1cc(-c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)ccc1OCC(=O)NC(C)C 587223890 OIHFCAAGFGTQFZ-UHFFFAOYSA-N 490.398 4.939 0 1 JJAF CC(=O)Nc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587241913 DVFBJLSJZQAOBA-UHFFFAOYSA-N 454.939 4.566 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(I)=COc2ccc(Br)cc21 587387599 VDYXBZLVBRVFRP-GOSISDBHSA-N 498.114 4.869 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(I)c(OC)c(OC)c1)CC2=O 587471322 KXFKXGASZKNPAA-QGZVFWFLSA-N 468.287 4.673 0 1 JJAF Cc1c(O)cc2c(c1O)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587613564 ZIKZEWYWCKUZEN-FIPFOOKPSA-N 466.445 4.562 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(Br)c(Cl)cc12 587683068 UIZVONSRSYKUFF-IWEMQMMOSA-N 474.555 4.734 0 1 JJAF Cc1cccn2c(Br)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)nc12 587685181 SIQDUSIQZFNMGA-ZUZCIYMTSA-N 453.153 4.930 0 1 JJAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(=O)N(C)C 587698694 ZTZOBKGCBGNUKI-GTJPDFRWSA-N 499.808 4.731 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)cc2C(=O)O)N1 587738216 LNRGMVBVEQHIFH-BCTVWOGZSA-N 490.110 4.515 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H](N=O)C(=O)Nc2cccnc2)N1 587740031 CKCLCMRRPRQBQS-NZCIYTFRSA-N 483.341 4.535 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2)n1 587765890 UXUVLYYBWRMFPA-ASSNKEHSSA-N 458.331 4.647 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)ccc12 587829485 XGPBZKARQUXAQG-OIRASMEMSA-N 466.306 4.657 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587849246 KRYKDJUFVGETSS-QMHKHESXSA-N 474.395 4.840 0 1 JJAF COc1cc(OC)cc([C@]2(c3ccccc3OC(C)=O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962619615 DXFHKCLXGBVITA-YRVHBCJASA-N 491.584 4.815 0 1 JJAF COc1cc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1 963150755 SFUTXOAPVVGWON-UKRRQHHQSA-N 476.448 4.645 0 1 JJAF O=c1c2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2nc2n1CCc1c-2[nH]c2ccccc12 1857555596 ZPMMAAQKZOICJO-UHFFFAOYSA-N 494.935 4.694 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)CC(C)(C)CC(=O)O)C=C3C)[nH]c2c1 2356304921 JMPCLKQHUMXTKI-HBMCJLEFSA-N 497.636 4.754 0 1 JJAF CCCCc1oc(CCc2ccc(O)c(OCCc3cc([C@@H](C)CNC[C@@H](C)O)c[nH]3)c2)cc1CO 2356381485 OQKJDMXQXQXDDQ-LEWJYISDSA-N 498.664 4.629 0 1 JJAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(O)c2-c2c(cc(OC)c(OC)c2O)C[C@@H](C)[C@@H]1C)OCO3 2356595468 HWKHEMGAAUFEKK-XXAQJILISA-N 470.518 4.890 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C[C@]23COC(=O)C2=CCC[C@@H]3[C@](C[C@@H](C)c2ccoc2)(C(=O)O)[C@H]1C 2356689709 UTPZSUJUYKMEGZ-NDHMEFSVSA-N 456.535 4.642 0 1 JJAF C[C@]1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1 61926639 DTZQUMFNHXNXJX-JOCHJYFZSA-N 475.854 4.852 0 3 JJAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61929835 RHKAACDNQXIJML-LJAQVGFWSA-N 498.604 4.545 0 3 JJAF COc1ccc([C@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2136098 TZIRFNXJLFNVQP-AYWVHJORSA-N 497.570 4.590 0 1 JJAF biogenic Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)O)cc3)nc21 3815308 AMKNQROTNAOJQE-UHFFFAOYSA-N 455.301 4.673 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCC(C)(C)CO 4216621 GXAUPMUQFKTDOX-LEWJYISDSA-N 499.446 4.615 0 1 JJAF NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12 13604968 IXZIKHGSPUFXTJ-UHFFFAOYSA-N 454.574 4.810 0 1 JJAF CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C 39714763 DUIYWCMQVXJTIP-SEBCAYINSA-N 494.738 4.542 0 1 JJAF in-vitro COc1ccc(-n2ncc(C(=O)N3CC[C@@]4(C3)C(=O)N(c3ccccc3)c3ccccc34)c2C)cc1 45168156 BDCQPBUEUINRJD-LJAQVGFWSA-N 478.552 4.652 0 1 JJAF O=C(/C=C\C(=O)N1CCCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 53199505 NQHABEXWRRBCHF-ZPENIWFXSA-N 480.052 4.969 0 1 JJAF Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(OCCCN3CCCCC3)cc2)n1 66079866 JXLXJDMNSAFVFP-UHFFFAOYSA-N 453.612 4.586 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085418 VGCOUQNTKPNOFI-QFIPXVFZSA-N 471.671 4.510 0 1 JJAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)CNCc3ccc(O)c(Br)c3)C[C@@H]1O2 95556175 CRIDDWISERZRCO-PCMMCCAGSA-N 460.368 4.787 0 1 JJAF COc1cc(Br)cc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccc(F)cc2)c1OC 101095165 LPJUXGCWOZCVCP-PMACEKPBSA-N 491.401 4.921 0 1 JJAF C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1cccc(F)c1 101338036 LMQNBSXCIOOYRS-XYLBCIRHSA-N 488.594 4.920 0 1 JJAF N[C@H]1C[C@@H](CF)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904728 JLQSMFNIARXKCU-RDJZCZTQSA-N 464.495 4.837 0 1 JJAF Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCNCC2)cc1 118472482 UAGDUOAPIPRDDW-ZEQRLZLVSA-N 472.420 4.531 0 1 JJAF CC(=O)NC[C@@H](C)CC[C@@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137674205 ZJQTVUDIIWKSRE-YXSYUKTQSA-N 477.730 4.526 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)O[C@@H](C)C2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1 142098387 AWDKKIGCXUEVFC-QWRGUYRKSA-N 459.856 4.763 0 1 JJAF COc1ccccc1-n1nc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc1-c1ccc(Cl)cc1 145185745 OXIUFIQCDNTAED-UHFFFAOYSA-N 488.009 4.537 0 1 JJAF CC(C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1 145866347 AUKFLCXWCUBZOW-UHFFFAOYSA-N 487.583 4.772 0 1 JJAF in-vitro COCCNc1nc(N2CCC(CNC3CCC3)CC2)c2c(-c3ccccc3)csc2n1 146445007 XQSAGKOJBJDHQR-UHFFFAOYSA-N 451.640 4.775 0 1 JJAF FC1(F)CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146589575 HYVQPJKJTRALJQ-UHFFFAOYSA-N 458.578 4.932 0 1 JJAF O=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)C(=O)CC2CCCCC2)s1 169341663 CEKJULDMQJLSMA-UHFFFAOYSA-N 483.613 4.802 0 1 JJAF C[C@@H](N1CCc2sc(-c3cccc(F)c3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344454 OSBHFPCBFXEDMT-PUAOIOHZSA-N 484.547 4.759 0 1 JJAF Cc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 169357466 YLIOEQDFZDYCQQ-UODIDJSMSA-N 462.569 4.849 0 1 JJAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]2c2ccccc2OCC2CCOCC2)cc1 169696750 ZERQNWDDVWGKSD-DNQXCXABSA-N 481.614 4.712 0 1 JJAF C=CC(=O)Nc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)cc1 199500113 JPEBHFDPUUEBJJ-UHFFFAOYSA-N 494.983 4.551 0 1 JJAF O=C(N[C@@H]1CCCCN(CCc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 199801501 VNIQLSAFOKFXMR-JOCHJYFZSA-N 457.553 4.591 0 1 JJAF COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C[C@@H](C)O)c3)ccc2cn1 207707635 KNTNNABZSHTFKS-QGZVFWFLSA-N 468.561 4.940 0 1 JJAF CC(=O)O[C@@H]1C[C@@]2(C)C(=CC[C@@H]2c2ccoc2)[C@@]2(C)[C@@H](O)C[C@@H]3C(C)(C)O[C@@H]4CC(=O)C[C@]34[C@H]12 238786690 HNACKUBOHOKAMO-SDTOFXAASA-N 468.590 4.565 0 1 JJAF CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC(=O)[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2CC4)O1 255216784 HJQFQTJAYYPCLS-HXCXCJAGSA-N 472.666 4.775 0 1 JJAF COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5cncnc5)ccc43)cc2OC)cc1 473210242 SGBCJLVNLGNYBT-UHFFFAOYSA-N 467.529 4.550 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccoc5C5CC5)[nH]c4c3)cc2)CC1 586900725 FHDUIEGHTUCAAZ-UHFFFAOYSA-N 455.562 4.700 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(F)cnc(Br)c3[nH]2)CC1 586954250 GCSRSQCKDVVPTE-UHFFFAOYSA-N 489.370 4.581 0 1 JJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)n1 587078879 CJBZJBXZGGNMJA-CYBMUJFWSA-N 459.959 4.860 0 1 JJAF Cc1oc2nc(Br)nn2c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322290 GYYVPYPYADJABU-KKSFZXQISA-N 472.270 4.512 0 1 JJAF CCOC(=O)C[C@@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513273 JBQCXSWXOVBAIZ-UZTOHYMASA-N 471.594 4.870 0 1 JJAF C[C@@]1(c2cc3c(cc2Br)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538912 CGCPSMYXGXXEJR-OFNKIYASSA-N 469.287 4.803 0 1 JJAF COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OC 587541821 VXXALKLYNOXCCC-AVRDEDQJSA-N 457.276 4.875 0 1 JJAF O=C(O)Cc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1CO2 587614015 ZYYXJVOAVYLMRM-WNJJXGMVSA-N 480.472 4.817 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1I 587738515 OZGYLPHQEVYIGY-XYZCENFISA-N 476.127 4.825 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587776930 FEIFXDOIHLOKEI-QKFKETGDSA-N 457.343 4.672 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587777966 KGXXSTLHUQBPEB-LFVRLGFBSA-N 457.343 4.672 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(OC)cc(OC)c2[nH]1 587788338 YGDHGJYMIPNFTB-UHFFFAOYSA-N 480.473 4.554 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(OCC3OCCO3)cc2)(C2CCC2)N1 587831143 GXHPCEQJPLTGBQ-IZHWHUGBSA-N 476.386 4.918 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653724759 NGWKUKZBXGIRIM-OFNKIYASSA-N 451.862 4.727 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1c(N)sc3c1CCOC3)N(C)[C@H](C)C2 962563433 GGLULPYBQGWOIZ-DXPJPUQTSA-N 450.604 4.589 0 1 JJAF COC(=O)c1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cn1-c1ccccc1Cl 962696203 KHDUNAIEFOJSLP-YLJYHZDGSA-N 496.844 4.764 0 1 JJAF C[C@@]1(CSc2nncs2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963025653 RDKONWSZGOTISY-FDDCHVKYSA-N 499.017 4.832 0 1 JJAF Cc1cc2c(cc1O)[C@@](c1ccc(Br)cc1)(c1ccc(C)c(F)c1)N[C@H](C(=O)O)C2 963557750 YIXMQQDDWVFTTR-XUZZJYLKSA-N 470.338 4.801 0 1 JJAF CO[C@H]1C[C@@H](n2c(O)nc3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1 1772612657 OPVXIIKFNBQKCN-OYRHEFFESA-N 473.577 4.567 0 1 JJAF COc1ccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1 1772636120 PYTATOMUOYSFAO-UHFFFAOYSA-N 462.513 4.716 0 1 JJAF CC(C)(C)NC(=O)[C@H]1CCCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772657003 QLFOTEHTHCYPKQ-SFHVURJKSA-N 476.543 4.870 0 1 JJAF CC(=O)NCCN(C)c1cccc(OCCCCOc2cccc(OC(=O)NC3CCCCC3)c2)c1 1857640625 OCEUCJGTTVXWOP-UHFFFAOYSA-N 497.636 4.918 0 1 JJAF CCC(=O)NCc1cccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1 1857650977 FACVVWLIIOLCIB-UHFFFAOYSA-N 466.545 4.869 0 1 JJAF C[C@@H]1Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc(F)cc3)=NN2C1=O 1857746306 RRPLKADOHAHONW-XXFAHNHDSA-N 468.120 4.809 0 1 JJAF COc1ccc2[nH]c(C(=O)Nc3nc4ccc(NC(=O)C(=O)c5ccccc5)cc4s3)cc2c1 1911573694 FJQFWBZOBKWKQA-UHFFFAOYSA-N 470.510 4.860 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O 2356344948 GQQORDYSENBKGT-AMWBNRJOSA-N 474.679 4.937 0 1 JJAF COc1ccc(C=CC(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccccc2OC)cc1OC 2356412985 JIHQTDJLIZESBR-NJTBCWBZSA-N 451.563 4.621 0 1 JJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356777720 CASUEGMMSOOFES-SZHSTHCZSA-N 453.652 4.620 0 1 JJAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 13660737 KFOFGJJUXVSXPN-ZUSMLRIVSA-N 499.320 4.933 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2)c1 768826 PVVMNLDJTKWYNN-ILBGXUMGSA-N 464.949 4.808 0 1 JJAF COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N(C)C)cc32)cc1 777543 LAHUMSXAFOQVIL-XMMPIXPASA-N 450.579 4.972 0 1 JJAF COc1ccc([C@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2127730 UPIYWWXUESBCBG-RNWIMVQKSA-N 483.543 4.547 0 1 JJAF biogenic O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4207139 KFUOQTASWQHJGM-JKBKZWBZSA-N 495.776 4.753 0 1 JJAF CCN(CC)CCOc1ccc(NC(=O)COc2ccccc2C(=O)c2ccc(F)cc2)cc1 13741291 FTORRNMMLSKUNU-UHFFFAOYSA-N 464.537 4.795 0 1 JJAF CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)C[C@H](C)[C@@]23C[C@@H](C[C@@H](OC(=O)c4ccccc4)[C@@]12C)C(C)(C)O3 14779478 WFMLGDKASKLKQM-WIVFOLGNSA-N 486.605 4.715 0 1 JJAF biogenic CC(C)OC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF 27629616 DNRUKMHRMHWNMH-WJFTUGDTSA-N 459.343 4.539 0 1 JJAF O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1 28352320 SHGFOKQUEANRHO-XLNZFTOWSA-N 495.110 4.738 0 1 JJAF CC(=O)N(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1)S(C)(=O)=O 29398862 IZANMXQLDHYAGK-UHFFFAOYSA-N 457.861 4.524 0 1 JJAF O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccccc1C(F)(F)F 40972550 RTCPIQVUPXWTSA-UHFFFAOYSA-N 453.508 4.708 0 1 JJAF CNc1ncnc2c1ncn2CCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C 43013134 XXAJJFYRIBDYPH-UHFFFAOYSA-N 454.456 4.690 0 1 JJAF CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCOCC5)c4)cnn3c2N)cc1 49035830 PRFCJLMTRMJJIY-UHFFFAOYSA-N 486.576 4.687 0 1 JJAF Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 72109932 KPWLYWKBUXHGSM-UHFFFAOYSA-N 458.916 4.529 0 1 JJAF Cc1ccccc1N1CCN(C[C@H](O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 73196237 HZJFQNMJZRLBOH-VWLOTQADSA-N 476.592 4.512 0 1 JJAF COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)[C@H](C)C(=O)NC3CCCC3)co2)cc1OC 95755297 XJAGIPUOPSDVMZ-GOSISDBHSA-N 483.609 4.510 0 1 JJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95873315 GKMPEHHHXVNGIY-KWXIBIRDSA-N 462.540 4.697 0 1 JJAF COc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 101058621 FRRRBQSRTDQCKU-UHFFFAOYSA-O 466.435 4.801 0 1 JJAF COc1cc([C@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)COc2ccccc2)ccc1OCC(=O)O 103182755 NRNKIKHJVHPUNP-JOCHJYFZSA-N 494.931 4.569 0 1 JJAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2cccc(Cl)c2)n1 113897763 STTNVVHPOLOFHV-FQEVSTJZSA-N 494.038 4.606 0 1 JJAF COC(=O)[C@H](Cc1ccccc1)OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1 114957458 IGBYFFNGMOEBDO-QHCPKHFHSA-N 464.539 4.547 0 1 JJAF Cn1ccc(-c2ccc(C3(N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)CC3)cc2)cc1=O 114987735 VFTUQILKPMQCDB-LJAQVGFWSA-N 472.585 4.940 0 1 JJAF CC(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3F)CC2)CC1 261134727 LTXAXZOMILTXLZ-WGSAOQKQSA-N 455.592 4.529 0 1 JJAF NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1 299837525 QZMJGVJFLNVCRR-UHFFFAOYSA-N 493.433 4.823 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 586948759 MUOBADHKIZOZDB-UHFFFAOYSA-N 495.504 4.633 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 586949117 QDDLSPMULCICNO-UHFFFAOYSA-N 467.860 4.753 0 1 JJAF Cc1c(Cl)ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 586978108 LPXNGNFEYCVTCM-LBPRGKRZSA-N 459.569 4.998 0 1 JJAF COc1cc(/C=C/c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc(Cl)c1OCC(C)C 587047217 UGFLQUKNFNDMFF-RMKNXTFCSA-N 463.987 4.680 0 1 JJAF CC[C@@H](c1nc2ccc(F)c(Br)c2[nH]1)n1cc(I)c(C)n1 587185976 QUNXBLFTBAPUOJ-NSHDSACASA-N 463.092 4.573 0 1 JJAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(c2ccccc2Br)[C@H]1c1ccc(F)cc1 587324428 YWIYPPVJHZWEHV-SIKLNZKXSA-N 457.251 4.633 0 1 JJAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337099 LPTBRQWJHXMOCM-CLHVYKLBSA-N 499.535 4.592 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)Nc4ccccc4Cl)c(OC)c1)[C@@H](C2)C3=O 587419951 NUHJWGMXUXHOEE-QLXKLKPCSA-N 479.916 4.863 0 1 JJAF COc1cc2c(cc1OC)C(=O)N(C[C@@]1(C)CC(=O)c3ccc4c(c3O1)CCCC4)/C(=C\Cl)N2 587496133 BQXLVLMUBJSQIX-RLFCKUQXSA-N 482.964 4.912 0 1 JJAF COc1ccc(-c2nc3ncccn3c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587587616 NNPWLNHBWDSUHF-HFZDXXHNSA-N 465.465 4.813 0 1 JJAF C[C@H](Nc1nc2ccccc2s1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656966 OEYXVMZZHNIBRW-ZDUSSCGKSA-N 462.481 5.092 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(N)c2)(c2ccc3c(c2)OCCO3)N1 587747708 RGNDGCLMKDLRLY-LFPIHBKWSA-N 469.354 4.768 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)N1 587755985 CGUQPMLGJFLWIS-LHSJRXKWSA-N 493.421 4.980 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 587761595 QEJUFZVXLGZONF-NHBFPYQTSA-N 457.343 4.557 0 1 JJAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1ccccn1 653730406 ARXBAOIZXCCQAV-UTKZUKDTSA-N 488.583 4.589 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(F)c(-c3noc(Cn4ccnc4C)n3)c2)N1 962957046 SSNLGBOLUIGIQI-XDHUDOTRSA-N 456.525 4.924 0 1 JJAF COc1cccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1OCCN(C)C 963817358 MCTMDLKMQLNARL-MHZLTWQESA-N 471.601 4.931 0 1 JJAF COc1cc(-c2oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3c2C)ccc1O 1772614356 UEHLNOFXHWAUEK-UHFFFAOYSA-N 462.410 4.718 0 1 JJAF CCCS[C@@H]1C[C@@H](c2ccc(CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857544181 CYHIFUIKENNFOI-XPWALMASSA-N 461.649 4.906 0 1 JJAF Cc1nc2cc(F)c(C3CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857550756 CUAWCZKZKIVMEP-GFCCVEGCSA-N 496.530 4.566 0 1 JJAF COc1ccc(C(=O)N2CC(=O)N(C/C=C/c3ccccc3)[C@@H](CCc3ccccc3)C2)cc1 1857594239 LUMQVLVDGKYWNS-FQKQOIFNSA-N 454.570 4.694 0 1 JJAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC5CCCC5)ccc43)nc2N1C1CCCC1 1857646528 VMFNGGJHVCGNJO-JOCHJYFZSA-N 486.620 4.597 0 1 JJAF COc1cccc(C2=NN(C(=O)c3ccc(OC)nc3)[C@H](c3cn(C)c4ccc(OC)cc34)C2)c1 1857648333 KSOLQNRZEFFGHA-VWLOTQADSA-N 470.529 4.591 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]34C)[C@@H]2[C@@]1(C)O 2356382830 PDPWDXDUMOJUCT-XLLAQYKFSA-N 486.693 4.787 0 1 JJAF C[C@]1(CC=Cc2ccccc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@@H]1O 2356671351 WVGYQXMBSRSMKY-GJPZQIGFSA-N 484.548 4.933 0 1 JJAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C=CCC(C)C)[C@@]3(CO)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 2356789276 DCMPBSVLURUTNS-LPEHFJMWSA-N 476.698 4.874 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cc(OC)ccc2OC)c1 767519 DDHZMUYDJKMREY-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1 4104600 LDJHBVYPTPBLRZ-XNMGPUDCSA-N 463.622 4.903 0 1 JJAF CN1[C@@H](C(=O)NCc2cccc(Br)c2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 13660725 SNPPPCNPSLUIFW-QQGDVQBRSA-N 494.220 4.797 0 1 JJAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4cccs4)nn(C)c3N(C)C(=O)C2)cc1 13743179 NFBWKDIKGMERSD-UHFFFAOYSA-N 467.558 4.678 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 13919110 UDAWXCPADPCVBL-VRUMLPLGSA-N 476.598 4.907 0 1 JJAF O=C1Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2[C@]12c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 14887101 YOJXOIWMUVWNAB-NVORSEAASA-N 496.471 4.724 0 1 JJAF endogenous,in-man CCCN(c1cc(/C=C\[C@H]2C[C@@H]2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O 14961919 ATBRTKCWBKAENR-VCZZCCNYSA-N 494.661 4.998 0 1 JJAF O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429845 ZVNIDNAUFJNUEY-QAPCUYQASA-N 472.438 4.813 0 1 JJAF biogenic CCOC(=O)C[C@H]1CCc2ccc(NC(=O)c3ccc(C(=N)NCc4ccco4)cc3)cc2C1 27406510 URGNLRCCZARQSR-SFHVURJKSA-N 459.546 4.705 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)c2ccc(C(N)=O)cc2)cc1 28456013 WUPVIRQMADHFDN-WMPKNSHKSA-N 469.585 4.757 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)NCCC(C)C)s1 28827394 ZZJSZMTWFYMNNJ-QRWLVFNGSA-N 480.625 4.893 0 1 JJAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)O 40918348 WSRNUWPUHUILDY-HSZRJFAPSA-N 463.496 4.906 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1 45202886 RENILWYQCVQVEZ-VWLOTQADSA-N 493.627 4.533 0 1 JJAF OC[C@H](Cc1cn(Cc2cc(F)cc(F)c2)cn1)Nc1nccc(-c2ccc3ccccc3c2)n1 45389405 WKOJEUFMVANARS-VWLOTQADSA-N 471.511 4.835 0 1 JJAF COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@@H]3C)cc2)c1 49037292 JRDFTTJDSYWQPV-IBGZPJMESA-N 453.542 4.830 0 1 JJAF Cc1noc(C)c1C(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101672 DFUHQKOZBAXEMT-JOCHJYFZSA-N 458.484 4.689 0 1 JJAF COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(OC)cc45)CC3)c2c1 103253721 ZYEZLTYJZNIUDO-UHFFFAOYSA-N 460.622 4.849 0 1 JJAF COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccc(F)nc3)CC2)cc1 103270719 SIMROTNFANMSHL-UHFFFAOYSA-N 490.623 4.895 0 1 JJAF O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1 103298295 SKTLSADQZOHVDO-XYPYZODXSA-N 494.401 4.644 0 1 JJAF C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 104578651 MHSGJDXAVHLQDN-GVECDWHLSA-N 456.627 4.647 0 1 JJAF N#Cc1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)c(O)c2ccc(Oc3ccccc3)cc12 146663343 DGJDZGFFYSIJTN-NRFANRHFSA-N 453.454 4.550 0 1 JJAF CCOc1ccc(CCNC(=O)c2cc3ncccc3n2Cc2cccc(C)n2)cc1OCC 169302598 UCMORWNYFFARFL-UHFFFAOYSA-N 458.562 4.558 0 1 JJAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696135 YVEFGWILWQLGAP-ZEQRLZLVSA-N 492.597 4.642 0 1 JJAF Cc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 195397322 ZZXDGUCALLRAKZ-UODIDJSMSA-N 488.613 4.554 0 1 JJAF COc1cc(OC)cc(N(Cc2cccc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204160381 XVHQBHLEUMQQIV-UHFFFAOYSA-N 482.544 4.789 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(O[C@@H]4C[C@@H](C)CN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204428870 NYWGQXVHFVIWQA-WIYYLYMNSA-N 464.614 4.588 0 1 JJAF CCCCN(C)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4cc5sc(=O)[nH]c5cc4OC)c23)C1 207104830 MCESYMUEQVLTDL-CYBMUJFWSA-N 497.646 4.710 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4c(F)cccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1 225350591 HLFXOPNLPBSRQK-HSZRJFAPSA-N 484.846 4.527 0 1 JJAF COc1cc([C@@H]2Oc3c(cc4c(c3C)O[C@@H](c3ccc(O)cc3)CC4)C[C@H]2O)cc(OC)c1O 238784403 QLFJTIJCPMHLQI-GNMOFYLKSA-N 464.514 4.527 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 253677850 MHSDRURPTIXMJZ-MEMLXQNLSA-N 474.588 4.902 0 1 JJAF C[C@H]1CC[C@H](Oc2ccnc3ccc(Br)cc23)CN1C(=O)c1ccccc1-n1nccn1 299870906 XCQFWIUDUARPKZ-WMZOPIPTSA-N 492.377 4.650 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@H](C)CN(C)C 299876750 GFGRHAYIQQUOFX-KBJGYGKASA-N 498.462 4.547 0 1 JJAF CN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13 473112048 CLPXFKZSJJMNEE-KKNOZILXSA-N 470.657 4.930 0 1 JJAF CCCCCOc1cc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2cc1Br 586952445 DKUKDUHUDQEQBL-UHFFFAOYSA-N 473.418 4.698 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 587041535 XEKPWVDHHOGTEZ-QHCPKHFHSA-N 459.575 4.681 0 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452.942 4.738 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc([C@@H](O)C(F)(F)COC(C)=O)cc21 1857586015 CMRBXDVXCFVXAS-XMMPIXPASA-N 480.511 4.572 0 1 JJAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCc2ccc(Cl)cc2)C[C@H]1O 2356288871 MDQLGHSTDKAVPE-CWBXHPNXSA-N 491.941 4.506 0 1 JJAF C[C@]1(CC=Cc2ccccc2)Oc2cc3oc([C@@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@H]1O 2356671352 WVGYQXMBSRSMKY-JGNKLCKRSA-N 484.548 4.933 0 1 JJAF CCN1CC[C@@H]2[C@H](C1)c1cc(I)c(C)cc1[C@H]2c1ccc(C(=O)OC)cc1 3952453 DXESXNDWRLUUIA-AGHHOFFYSA-N 475.370 4.957 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154481 NKZSEZDWQBXDCN-IFMALSPDSA-N 474.435 4.985 0 1 JJAF FC(F)(F)c1cc(CO[C@H]2OCCN(Cn3cncn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 13755701 KIPCSRVFBMVQSZ-VQTJNVASSA-N 486.416 4.890 0 1 JJAF COc1ccc(OC)c([C@@H]2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)no4)s3)C2)c1 20581089 QETNVJQEHJFADV-GFCCVEGCSA-N 488.509 4.617 0 1 JJAF Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N5CCOCC5)c34)cc2C)cn1 29129797 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C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)ccc2I)N1 587740550 YHHDMVGJXAHXED-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(N)c2)(c2ccc3c(c2)OCCO3)N1 587745622 JYZRXHYKQZGVAJ-BSEYFRJRSA-N 469.354 4.768 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1C 587752761 FOMAZNYYJDTODS-IZHWHUGBSA-N 489.385 4.575 0 1 JJAF COc1ccc([C@]2(CCC(=O)CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587811956 YCINAYOZXCPVBQ-FATZIPQQSA-N 478.358 4.589 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccccn2)C3=O)cc1 653852962 WYEAFUHJVBHSOJ-UHFFFAOYSA-N 469.950 4.634 0 1 JJAF CC(C)CC[C@]1(c2ccc(C3OCCO3)s2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635940 KXXDQLZFWTWUHE-JTSKRJEESA-N 485.524 4.971 0 1 JJAF CC(C)[C@@]1([C@@]2([C@H](C)CC(=O)O)CC[C@@H](C)C(=O)C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962665067 KNHVVSHCQZXHKG-PNYGTULOSA-N 494.632 4.671 0 1 JJAF COC(=O)c1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cn1-c1ccccc1Cl 962696193 KHDUNAIEFOJSLP-FXAWDEMLSA-N 496.844 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COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2C(C)=CCC(=O)[C@@]21C 39560197 TXDYFFZJOSDMMR-YQWVPUMWSA-N 482.573 4.523 0 1 JJAF O=C1O[C@@](CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)c(F)c1 45495586 WTOUPYGYBQKWHS-PPPZOVJASA-N 480.919 4.916 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C 53224796 BGYJFSXPRMOZJK-KCLGYEACSA-N 455.551 4.616 0 1 JJAF COc1cc([C@@H]2CC(c3ccc(NC(=O)OC(C)(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC 58590474 PTDFXODKBNNNLJ-FQEVSTJZSA-N 469.538 4.757 0 1 JJAF CN1CCN(C(=O)C(CN)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)CC1 66076951 FXTFNKKEUSXQQA-UHFFFAOYSA-N 463.710 4.786 0 1 JJAF C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)c(Cl)c2)n1 72316167 LDWZMBYMXRSWTO-UHFFFAOYSA-N 462.897 4.705 0 1 JJAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCC2=CCCCC2)cs1 82071436 JKXYAXTWGXWQLR-FQEVSTJZSA-N 457.665 4.744 0 1 JJAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82185145 IKMSIWDKBYHXTA-UHFFFAOYSA-N 489.023 4.890 0 1 JJAF CCOC(=O)CNC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1 95555436 YJZFJOFWNDKEQZ-UHFFFAOYSA-N 453.970 4.842 0 1 JJAF CCc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1 95592091 JRDLEMTYNVKHFV-UHFFFAOYSA-N 457.574 4.955 0 1 JJAF O=C(O)c1ccc(N2CC3(CCN(Cc4c(-c5ccccc5)nc5ccccn45)CC3)OC2=O)cc1 114366499 LQXXIMRIIJKURS-UHFFFAOYSA-N 482.540 4.691 0 1 JJAF O=C1CCc2ccc(NC(=S)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2N1 143588559 OSPJKQQBVSYCPA-QGZVFWFLSA-N 451.926 4.713 0 1 JJAF CCc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)n(C)n1 166698320 QFBVZHGHHZOGIO-ACCUITESSA-N 476.540 4.908 0 1 JJAF Cc1ccsc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)OCCO)c[nH]3)c2)c1 169130417 UQBDOYHNSMFRPN-UHFFFAOYSA-N 463.515 4.640 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCCCC2)[C@@H]1c1ccccc1 169331288 BZVNIMPLZFMGDD-YVAZPRMJSA-N 464.606 4.743 0 1 JJAF COc1ccc(COC(=O)[C@@H]2C(C)=NC(=O)N[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 169729928 LSXWTUAOGLJACN-FTJBHMTQSA-N 488.540 4.868 0 1 JJAF CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5)ccc34)cc2)CC1 230586389 LDEZCHXBGZHBFD-UHFFFAOYSA-N 455.562 4.633 0 1 JJAF in-vitro NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2c(F)cccc2Cl)cc1 299866586 PBMXZEUWTFELHJ-WZONZLPQSA-N 455.942 4.655 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCCCc4cccc(O)c4)[nH]c3c2)cc1 586895936 DVSXQJYDTXBIPN-UHFFFAOYSA-N 451.548 4.643 0 1 JJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 586937988 SYOUHGMDEWWUIC-SNVBAGLBSA-N 487.217 4.832 0 1 JJAF Cc1ncc(-c2nc3c(Br)cnc(Br)c3[nH]2)c(C)c1Br 586979005 NNMYZAGIRFHHDM-UHFFFAOYSA-N 460.955 4.924 0 1 JJAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587094896 VVFWBJPSSMIEOD-JTQLQIEISA-N 458.362 4.964 0 1 JJAF CN1CCN(c2ccc3[nH]c(-c4cc(-c5ccccc5)nc5cc(C(F)(F)F)nn45)nc3c2)CC1 587120648 RHEFDBFTGOIJEO-UHFFFAOYSA-N 477.494 4.710 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587141550 SVSJVSGVASJCGV-LLVKDONJSA-N 467.847 4.978 0 1 JJAF C[C@@]1(c2nc3cc(Br)c(Br)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172724 LYPPIGHAEIGAGQ-KRWDZBQOSA-N 454.093 4.855 0 1 JJAF Nc1nccc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c12 587222949 MKMJDYWCGZBCKE-XMMPIXPASA-N 461.525 5.168 0 1 JJAF CCOc1cc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc(OCC)c1OCC 587276248 KRQXRQSZRPVXSL-UHFFFAOYSA-N 464.312 4.510 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331143 OYUWHANKNHCFEZ-BVAGGSTKSA-N 482.891 4.961 0 1 JJAF CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587334588 JTQRJMXODGZSIX-AZGAKELHSA-N 462.477 4.636 0 1 JJAF COc1ccc([C@@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F 587335231 QIXUBXHWIVKLIJ-AOYPEHQESA-N 453.485 4.885 0 1 JJAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587341310 WBFIWTKKWDVNFR-MYKRZTLLSA-N 470.500 4.926 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345991 KSYMGIPLBPBTSD-LBNVMWSVSA-N 471.484 4.983 0 1 JJAF COc1ccc(/C(=C\N(C)C)[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587430469 TZLBHHOTQFQRPI-ZOZUBASVSA-N 471.553 4.958 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)Nc4ccc(C)cc4)c(OC)c1)[C@@H](C2)C3=O 587434003 ZGNWBTQCPPBJIU-CCLHPLFOSA-N 459.498 4.518 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C([C@H]4OCCc5cc(OC)c(OC)cc54)=COc4ccccc41)[C@@H](C2)C3=O 587454649 VHUXFLDFALIZBU-NRAUDTLTSA-N 498.531 4.946 0 1 JJAF CN1CCN(c2cccc(Br)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587500692 UPVSBJPDWOQFLL-QFIPXVFZSA-N 455.396 4.786 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542126 XCNXHXJVTHZJAH-WMZHIEFXSA-N 469.287 4.575 0 1 JJAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1I 587568716 ITFGBWDBLRYDQK-SIKLNZKXSA-N 488.277 4.882 0 1 JJAF COCOc1ccccc1[C@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587772315 FLTIKLQISHCUTE-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587785314 MXJKSRVRKDMKNF-VQTJNVASSA-N 481.961 4.961 0 1 JJAF C[C@H]1CCc2cc(C(=O)N(C)Cc3cccc4cnccc34)ccc2N1C(=O)c1ccc(O)cc1O 653665225 FURRPKJZBWBALL-SFHVURJKSA-N 481.552 4.900 0 1 JJAF Nc1ccc2c(c1)[C@@]1(NCC3(CCOCC3)c3cccc(C(F)(F)F)c31)c1ccccc1C2=O 962964805 ZMZKPLJWVRVSEH-SANMLTNESA-N 464.487 4.775 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccc(Br)cc2OC(F)(F)F)N1 962973223 JPBBMCXLTQXSOM-NHYWBVRUSA-N 486.618 4.968 0 1 JJAF COc1cc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1 963150754 SFUTXOAPVVGWON-HIFRSBDPSA-N 476.448 4.645 0 1 JJAF Cc1ccccc1C(=O)C[C@@]1(c2ccccc2C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236383 WSGHRCFNODCTBR-UHSQPCAPSA-N 450.538 4.967 0 1 JJAF Cc1c(O)ccc2c1[C@](c1cc(F)cc(Cl)c1)(c1ccccc1CN1CCC1)N[C@H](C(=O)O)C2 963511679 UTUBSEZTYRZGDX-HOFKKMOUSA-N 480.967 4.590 0 1 JJAF CC[C@@H](C)NC(=O)c1cc([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963904015 MYQJAILHMTWWGY-KOXFWSKDSA-N 483.609 4.751 0 1 JJAF Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4cccc(F)c4)CC3)cc2F)c1Cl 1772577694 KLLXFVLULULJQN-UHFFFAOYSA-N 458.852 4.745 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(N2C[C@@H]3C[C@H]2CO3)CC1 1772633459 FKTKHLBUCVPSGU-FPOVZHCZSA-N 498.505 4.519 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1cccc(F)c1)CC3 1772635535 DBWPECXGRDJSFB-OAQYLSRUSA-N 470.573 4.841 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl 1857590149 ZFOGBYMRESENDX-CZUORRHYSA-N 487.309 4.881 0 1 JJAF CC[C@H](C)[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O 13659535 UGUBLCDYYBDZDZ-NKKJXINNSA-N 454.575 4.835 0 3 JJAF COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492273 LCJFBORELRJDIR-XMMPIXPASA-N 479.621 4.603 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4055404 RMWPEZPHRBEJOX-XODKDNOYSA-N 495.776 4.753 0 1 JJAF CC/C=C(/C1=NO[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1)c1ccccc1 13489873 XQLRHYYSOWPDHC-PMYPYTKXSA-N 475.570 4.578 0 1 JJAF CCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2ccccc21 13586255 XUYOZHRTHKAKTL-UHFFFAOYSA-N 450.579 4.943 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2ccc(OC)c(O)c21 15150994 VGVMWYKSFWBRKQ-BHVFFLMSSA-N 466.622 4.640 0 1 JJAF biogenic O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(NC(=O)c3ccc4ccccc4c3O)c1)C2=O 22023158 MZJXXIMMXMRKOY-UHFFFAOYSA-N 486.867 4.950 0 1 JJAF CN(C)[C@H]1CN[C@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1 28467381 CBUTVXUSYPHKRU-GGAORHGYSA-N 459.590 4.525 0 1 JJAF O=c1c(-c2ccccc2)c(O)c2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)CCC2 28760891 KILYUKDOIKSNCY-UHFFFAOYSA-N 461.525 4.605 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 35352987 OYLCCQPMKOSHSI-JJXJIBHGSA-N 454.592 4.587 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C 49021081 HIRZFMOIKMLUHF-LAUBAEHRSA-N 463.529 4.553 0 1 JJAF Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1 49049647 OLAPRRPHWILKIM-UHFFFAOYSA-N 450.535 4.779 0 1 JJAF CN(CC(=O)N1CCN(c2ccc(F)c(F)c2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 58553412 XAXAGLADCQNHQG-LJQANCHMSA-N 497.417 4.521 0 1 JJAF Cc1cccc(Cl)c1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1 58602782 CFTHYQBMCJOUPG-UHFFFAOYSA-N 486.019 4.943 0 1 JJAF CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@H]1CCc2c(O)cccc2C1 64436343 SRCFLOVZPHBHHM-NDEPHWFRSA-N 470.661 4.846 0 1 JJAF COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NO[C@@]1(C)c1ccc(F)cc1 82149743 RKQWUFNXVWGBIH-GYAQKSNVSA-N 464.541 4.897 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3ccccc3F)ncnc21 82180671 SRMMQOBUIWFJBB-UHFFFAOYSA-N 492.986 4.953 0 1 JJAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1)C(=O)O 84710912 SQEITIPJOFKJCQ-IBGZPJMESA-N 490.438 4.843 0 1 JJAF COc1cc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc(OC)c1 84733216 ZMUWOLHXXFLWAH-UHFFFAOYSA-N 458.547 4.853 0 1 JJAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)C(C)C)[C@H](C)[C@H](C)C2 96903226 IXJHNPVJQUADCS-ZMOMAAQPSA-N 472.534 4.882 0 1 JJAF CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](O)[C@]45CCC[C@H]4[C@@]2(CCC(=O)[C@]2(C)CO[C@]4(C)CC[C@H]2O4)[C@@H]1N5C3 101977529 JENRSDUHJGGCGW-QXTGBFOOSA-N 485.709 4.944 0 1 JJAF Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(C(C)C)CC2)C1=O 140605250 SKEBYXSQCOGREK-ZCYQVOJMSA-N 452.687 4.675 0 1 JJAF Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12 145972850 ZHCWBCQEFXSCLA-UHFFFAOYSA-N 490.571 4.583 0 1 JJAF COC(=O)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl 147100683 LZMPHAKNNSOSQK-XHNCKOQMSA-N 450.017 4.779 0 1 JJAF CCCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@H](C(=O)OC)[C@H]3[C@H]4C[C@]5(C)CN4[C@@H](O5)[C@]132 255221968 JWLUZKWMBVBURH-ZHBWWPRZSA-N 487.681 4.939 0 1 JJAF C[C@H](Cn1ncc2c(Nc3cccc(O)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1 299854502 ZUDSOOJFKCYWSR-LJQANCHMSA-N 490.633 4.504 0 1 JJAF Cc1ccc(Nc2nc(N(C)C)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1 299864337 MEMQHGHFQKPZOS-UHFFFAOYSA-N 455.609 4.553 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4c(cc3[nH]1)OCCCO4)C(=O)OC2 586914976 DKVUAYBZEADMQR-RZNTYIFUSA-N 464.518 4.539 0 1 JJAF CCOC(=O)[C@@H]1C(=O)Cc2nc3ccc(O)c4c3c(c2[C@@H]1c1ccccc1)-c1ccccc1C4=O 586989795 QSHHOCKCXJFVJA-WXVAWEFUSA-N 463.489 4.588 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587048891 BYNNPELVBHBFAQ-FPLPWBNLSA-N 454.914 4.768 0 1 JJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587052689 IGXWRRAWUNLDQV-LLVKDONJSA-N 450.642 4.826 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587129494 LLHWIXFYKZEJNB-UHFFFAOYSA-N 464.881 4.723 0 1 JJAF COc1ncc(F)cc1-c1nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2[nH]1 587175913 JXQGARSDUMUWOC-UHFFFAOYSA-N 466.416 4.592 0 1 JJAF CC[C@H](c1nc2cc(C)cc(Br)c2[nH]1)n1cc(I)c(C)n1 587185062 IHWAAQIKUSEDSU-CYBMUJFWSA-N 459.129 4.743 0 1 JJAF O=C1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(Br)cc2O1 587320849 BKIFJJWWZZCMDM-GMAHTHKFSA-N 469.262 4.857 0 1 JJAF 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CN(CCc1c[nH]c2ccccc12)Cc1ccc(CCCNC(=O)/C=C/c2cccnc2)cc1 1857557971 MPUDRPBNDGVDGO-CCEZHUSRSA-N 452.602 5.000 0 1 JJAF CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1 1911578939 AWSDDUNNGCDAHC-UHFFFAOYSA-N 485.510 4.559 0 1 JJAF CC1=CC[C@H](C(C)=Cc2coc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 2356669197 QJBTYCVYJKZKMC-QSWZMYLHSA-N 475.626 4.798 0 1 JJAF COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C 881761 XISKUEUIDNQYAE-UHFFFAOYSA-N 465.506 4.523 0 3 JJAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 13660790 TYVJHYLGTWFVSW-YFXJRYMSSA-N 480.490 4.780 0 3 JJAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 2487634 GSFYSLRGUQSHRO-YKSBVNFPSA-N 498.595 4.516 0 1 JJAF O=C(Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1)Nc1c(F)cccc1F 3938423 UOKZDYDZJJPEDZ-SFHVURJKSA-N 456.518 4.648 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c1 4052813 SJDVGNXIXKLARW-SHQCIBLASA-N 474.557 4.553 0 1 JJAF CCN(CC)C[C@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964960 TUAIGDMLWFUGBM-YLJYHZDGSA-N 474.598 4.649 0 1 JJAF C[C@@](O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 22927040 OHPAOOGXAIKXAT-MUUNZHRXSA-N 466.572 4.596 0 1 JJAF O[C@](Cc1ccc(Cl)cc1)(c1ccc(F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 26007627 ZGNSDERFLLYPCZ-RPWUZVMVSA-N 472.347 4.742 0 1 JJAF COc1cc2nc(N3CCC(Nc4ccc(C(=O)OC(C)(C)C)cc4)CC3)nc(OC)c2cc1OC 27524015 SOMOAJATEMDQEL-UHFFFAOYSA-N 494.592 4.692 0 1 JJAF COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2oc3ccccc3c21 27657849 KSNGBGDOXXRLBY-UHFFFAOYSA-N 469.449 4.899 0 1 JJAF CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@H]3C(CO)=CC[C@@H]4[C@@H](CC[C@@]4(C)O)C3(C)C)[C@@]2(C)CC[C@H]1O 28647085 WWNUXCFWCRMYCN-KOHQYJKCSA-N 492.741 4.994 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C/C=C/C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 33972767 ROFAAPRTXVOLLR-WVIBIGEZSA-N 475.651 4.652 0 1 JJAF CC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O 40405550 DPRJMIDMOOVGCT-UHFFFAOYSA-N 489.491 4.880 0 1 JJAF Cc1cc(C)c(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)c(C)c1 45287851 YJIWAMYRAYKHOF-UHFFFAOYSA-N 452.576 4.839 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc(C(C)(F)F)cc1 58506705 UICICMPNNHTAOJ-YWZLYKJASA-N 473.520 4.608 0 1 JJAF COc1cc(-c2nnc3n2CCCN3[C@H](C)c2c(F)cc(F)cc2F)ccc1-n1cnc(C)c1 66103790 OCAMZWJBGSALAI-OAHLLOKOSA-N 468.483 4.836 0 1 JJAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 73196524 UYBNRVROMAEROQ-AREMUKBSSA-N 476.592 4.512 0 1 JJAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143675 YJFFWVMVRIAYOF-SJORKVTESA-N 468.598 4.642 0 1 JJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82166592 KGQSXSAINFSVPI-UHFFFAOYSA-N 450.495 4.955 0 1 JJAF COc1ccc(/C=C(\C)CN(CC[C@@H]2CCCN2C)C(=O)c2ccc(OC)c(OC)c2)c(F)c1 84605219 OFNUHQBOXFGBQE-SIWPHUPXSA-N 470.585 4.882 0 1 JJAF Cc1nnc(C(C)C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)NC(C)C)c1ccccc1 101450895 YRYVZPIAIBHXNY-UBRQYEGLSA-N 452.647 4.893 0 1 JJAF C[S@@](=O)(=NC#N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 103066346 NMFMUVTUDVWOOC-YTTGMZPUSA-N 488.356 4.831 0 1 JJAF COc1cc(O)c(Oc2cc(OC)c(-c3c(OC)cc(OC)cc3OC)c(OC)c2)c(O)c1 203093638 KXLQIKPTSXCHGZ-UHFFFAOYSA-N 458.463 4.609 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CC1(c2ccccc2)CC1 206925125 GIFGPWDMCTVGIL-HSZRJFAPSA-N 482.989 4.856 0 1 JJAF CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1 299875014 CIAJNUVPGGGSMF-ZAOYMGCJSA-N 455.551 4.880 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299885286 VFQXZRCMPHKOOC-LSMIHOHGSA-N 479.580 4.847 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(OC(C)C)c(Br)cc4[nH]3)cc12 587039683 ZZOKCSUSXKJGLM-NSHDSACASA-N 476.400 4.860 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4cccc(C(F)(F)F)c4)[nH]c3c2)cc1 587111227 COECDQHQMGXLFD-IBGZPJMESA-N 490.507 4.634 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334423 FCMKNFWADCNOQL-BHAIVDIOSA-N 453.510 4.906 0 1 JJAF COC(=O)c1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587420445 PUQPVCBYVVGOQH-MZNJEOGPSA-N 472.324 4.818 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)CC2=O 587472153 XUUYYDYACHQXON-DCFHFQCYSA-N 483.561 4.746 0 1 JJAF COc1cc(Br)cc(OC)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540576 PJMLNACGCJOASY-SIKLNZKXSA-N 457.276 4.875 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)c(=O)n(Cc2ccccc2)c1 587551435 FIOOKMWLWZQKHQ-RDGATRHJSA-N 459.885 4.959 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(N1CCOCC1)=CSc1ccccc12 587619138 QVINMZFGBNQWOK-ZEQKJWHPSA-N 459.523 4.529 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cnn2[C@H]2CCCCO2)N1 587676552 FIWWQXJXCQOCPR-VMDBXTETSA-N 473.184 4.870 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)N1 587712848 RAIGFIHBKNNQBX-ZMZPIMSZSA-N 480.321 4.722 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCOCC2)([C@H](C)NC(=O)OC(C)(C)C)N1 587751696 YTESCYWQLOUROD-OKHZJLECSA-N 471.411 4.658 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587838373 CBXATPOPGDSYHU-NYHFZMIOSA-N 477.399 4.733 0 1 JJAF CN1CCN(c2ccc(-n3c(O)cc(-c4ccc(Cl)cc4)c3O)cc2Br)CC1 587938086 ZHKUTHVXRYNUJB-UHFFFAOYSA-N 462.775 4.723 0 1 JJAF N[C@H](CN=c1nc(-c2ccncc2)[nH]c2c(-c3ccc(F)cc3)csc12)Cc1ccccc1 653762400 UNNPNANHLDJDDU-NRFANRHFSA-N 455.562 4.963 0 1 JJAF CC1(C)CCC(=O)C[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963010528 GCZFBYADWBMQHB-HFZDXXHNSA-N 464.949 4.948 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](CCc2ccc(Br)cc2)(C2CC2)N1 963233739 QADFVMNTKOUFES-UPVQGACJSA-N 451.364 4.834 0 1 JJAF CSc1ccc([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(Cl)c1 963234912 RMTNHYABJUOPRU-URXFXBBRSA-N 470.978 4.708 0 1 JJAF Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccn2)CC3)nnc1-c1ccccc1 1772632828 LNZYQGOEJQNILH-UHFFFAOYSA-N 462.667 4.742 0 1 JJAF Cc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2)cc1 1857561211 RNDLPHMGJNBQHR-UHFFFAOYSA-N 466.950 4.887 0 1 JJAF COC(=O)[C@H](C)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)C(=O)O 2356743558 LILFSHOFDUKVBG-CSGUBPAMSA-N 482.614 4.981 0 1 JJAF C[C@H](NC(=O)c1ncn(Cc2ccccc2)c1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 36388217 LDRJBEJHCNDIAN-SFTDATJTSA-N 452.558 4.913 0 3 JJAF O=C(Nc1ccn(CCCNCC(c2ccccc2)c2ccccc2)c(=O)n1)OCc1ccccc1 61922429 DYUYAJSKTCKXCW-UHFFFAOYSA-N 482.584 4.804 0 3 JJAF Cc1cccc(C)c1NC(=O)[C@@H](c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95567188 GJPRSIGHIYAOGV-RUZDIDTESA-N 450.498 4.896 0 3 JJAF Cc1ccc(CNC(=O)O[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)o1 206039565 LULFWFRTVUZNCI-PSELDJGJSA-N 450.579 4.997 0 3 JJAF CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3ccc(OC)cc3)c(=O)c3ccccc31)OCO2 1486340 OCGKQKTXDZKBQG-UHFFFAOYSA-N 471.509 4.639 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCc2ccccc2N)cc1 4077646 VQLMVAPGLIHEKZ-ISKFKSNPSA-N 466.944 4.536 0 1 JJAF Oc1ccc2c3c1O[C@@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 27109331 WRVDUHKCIPYGNZ-HYJYBNJOSA-N 486.999 4.807 0 1 JJAF CCCc1c(OC[C@H](O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27201699 KFZLOMSRDLLOCK-KUHUBIRLSA-N 484.401 4.659 0 1 JJAF FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1 28527573 VVIXJWUFBQIKGT-UHFFFAOYSA-N 467.867 4.647 0 1 JJAF Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccccn6c5CC4)n3C)cccc2n1 29127319 NJIAHBGDDDILFN-UHFFFAOYSA-N 483.645 4.569 0 1 JJAF CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4c[nH]c5ccccc45)CC3)CC2)cc1 29479590 FWKUSJYXDHNAQJ-UHFFFAOYSA-N 486.660 4.865 0 1 JJAF CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O 32303179 OYMAGMAEFPAAGU-HKYLTJPLSA-N 480.601 4.944 0 1 JJAF in-vitro C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)CO)cc1Cl 43024064 RQZOGSGNDJUFMB-OAHLLOKOSA-N 499.036 4.816 0 1 JJAF C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2 43169721 XQDFKGVDOCCXNS-SSOJOUAXSA-N 481.556 4.952 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C 49785853 VLGWIPCXNBQWLT-BTYIYWSLSA-N 481.519 4.692 0 1 JJAF Cn1c(SCCCN2CC[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1 64548353 AYDQEBMCUGUQLW-OFNKIYASSA-N 488.583 4.827 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)OCCC1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82081008 QPLSTUXMVZOKQQ-JOCHJYFZSA-N 490.556 4.925 0 1 JJAF C[C@@H](Cc1nc2c(NCc3cccs3)ncnc2n1CCCN1CCCC1=O)c1ccccc1 82178971 LIMFXCMICSCDRE-IBGZPJMESA-N 474.634 4.859 0 1 JJAF CN(C)CCCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1 84618974 VNJGAAHEALXLIN-UHFFFAOYSA-N 472.568 4.997 0 1 JJAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(C(C)(C)C)cc1 84668493 GIABVYSFYCKELS-UHFFFAOYSA-N 467.635 4.984 0 1 JJAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95599736 ZYUAJIZJWFLNII-ISCCLHIJSA-N 499.696 4.812 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 95688969 WIPGFEBUHVDPHK-BVFVYWQFSA-N 499.627 4.571 0 1 JJAF COc1ccc(-c2cc(C(=O)NC[C@H](C)C(=O)NCCNc3ccccc3)c3ccccc3n2)cc1 96913769 SBBDFVVAXWCRPK-FQEVSTJZSA-N 482.584 4.505 0 1 JJAF COc1cc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O 96929034 UMUZJYBQPSYQFS-HMAPJEAMSA-N 482.941 4.966 0 1 JJAF CCc1cncc(CC[C@@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1 100078455 XTCSVDSGUHHIRY-MHZLTWQESA-N 475.593 4.562 0 1 JJAF CC(=O)N1[C@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@H]1CCC2 101157201 MWIHVEWWSLNWOC-FGZHOGPDSA-N 482.522 4.530 0 1 JJAF Cc1cc2c(c(Oc3ccc(C)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O 103236911 MJDPBUPXVLIBAA-UHFFFAOYSA-N 499.976 4.949 0 1 JJAF CC#CCOC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)ccc2[nH]1 117125878 BSIUXAJVFNZHPD-KWMCUTETSA-N 480.524 4.545 0 1 JJAF O=S(=O)(Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3C3CC3)cc12)c1ccccc1 146563063 FUCKFZFNKLSOCY-UHFFFAOYSA-N 470.558 4.548 0 1 JJAF CO[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@H]1N 149245764 XERUWQHYFFRDQN-ZWXCTCQWSA-N 458.534 4.591 0 1 JJAF COc1ccc(NC(=O)[C@H](CC(=O)c2ccc(C(C)C)cc2C(C)C)N2CCN(C)CC2)cc1OC 169333803 DKPJEMUZJBYUEB-VWLOTQADSA-N 495.664 4.778 0 1 JJAF CC(C)C[C@@H](NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N(C)N(C)C#N 220257784 JYENMVFPTGSLJU-AREMUKBSSA-N 454.574 4.951 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4ccccc4n3)coc2c1 504485113 CKGCIUDIUQVHTR-HNNXBMFYSA-N 460.486 4.827 0 1 JJAF biogenic O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Cl)c(Br)cc12 587549793 YGABKOOVQBCNOH-LAUBAEHRSA-N 472.678 4.617 0 1 JJAF COc1ccc(I)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570217 NMRZEPONCWYXON-GHTZIAJQSA-N 474.250 4.708 0 1 JJAF COc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602932 ZPSJLXLRLPUZCD-KPZKIRRASA-N 460.482 4.759 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OC 587679667 RMNPRDRDQZOWMO-VVVCHXIZSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc(Br)cnc2Br)N1 587686693 XFFMZAHRHPHWAK-NZFNHWASSA-N 494.000 4.701 0 1 JJAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Cl)ccc21 587699012 PBQJTSGCJANRBS-MQJDWESPSA-N 465.750 4.828 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F 587726619 YKLBUXBLNCNBLX-LAJNKCICSA-N 454.311 4.769 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)OC(C)(C)C)/C2=C/N(C)C)N1 587769718 PDKJQOBBPUDQSG-PBZYLDROSA-N 468.411 4.752 0 1 JJAF C=CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H](C2CCCCC2)C1 621478488 VNGBOBMOGCZAPI-DLBZAZTESA-N 460.518 4.515 0 1 JJAF O=C(c1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653726124 DOYJRSIFDNNMJC-UHFFFAOYSA-N 498.530 4.617 0 1 JJAF Cc1c(C(=O)O)oc2ccc(CC[C@]3(C)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N43)cc12 962673822 VLFHPHAQRFKUCT-IZLXSDGUSA-N 472.541 4.934 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCc3c(Br)ccc(F)c32)N1 962704048 UCQWKKKJWRLVER-QAPCUYQASA-N 462.212 4.535 0 1 JJAF Cc1ccc(C)c(CC[C@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3c2nn(C)c3C)c1 962713041 OZBIBFONTATMNT-WIOPSUGQSA-N 471.523 4.839 0 1 JJAF COC(=O)[C@@H](Oc1cc([C@H]2NCCc3cnc4c(OC)cccc4c32)ccc1OC)c1ccccc1 963053105 GJKXIHNMBJBPHT-IAPPQJPRSA-N 484.552 4.780 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(C2OCCO2)cc1)c1cc(F)c(F)c(F)c1 963603187 BHKIOHRFPPGKHE-YVORESIASA-N 485.502 4.993 0 1 JJAF COC(=O)c1ccc2c(c1)[C@@]1(CCC2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862955 KXMDBTMLNARWQP-PIKZIKFNSA-N 479.573 4.998 0 1 JJAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cccc(Cl)c1 1857550936 RJSWKOPFABWWMF-UHFFFAOYSA-N 451.331 4.614 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CNc2cccc3c2N(S(=O)(=O)c2ccccc2)CC3)cc1 1857587380 NZZVNCZKNSEDGQ-UHFFFAOYSA-N 498.608 4.885 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3ccnc4ccccc34)c(O)cc2Br)C1=O 1857604138 FKNCEBOZNAYYAA-OCKHKDLRSA-N 471.332 4.948 0 1 JJAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)CC(C)(C)CC(=O)O)C=C3C)[nH]c2c1 2356309702 GDSLVWFHWCQNHR-QKNQBKEWSA-N 469.626 4.976 0 1 JJAF CCCCC[C@@H]1C[C@@H]2[C@H](NCCNC)[C@H]3C=C[C@@]45[C@H](O)[C@H]6C=C[C@H]7C[C@@]6(C)C[C@@](O)(C7)[C@@]4(C3)C[C@@]25C1 2356360104 YNSBZTMDZWCAKS-PLRLIYCSSA-N 494.764 4.821 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C=C1NCCc2cc(OC)c(OC)cc21 2356514660 KFQLLZICSGWAQO-DHTSOJEISA-N 478.633 4.853 0 1 JJAF COc1c(O)ccc(CCC(=O)C[C@H]2C[C@@H](CO)CCO2)c1-c1ccc2ccc(O)cc2c1 2356643763 FCVTVPDWKAWIEZ-BXKMTCNYSA-N 450.531 4.606 0 1 JJAF CC(=O)O[C@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@]1(C)O2 2356684457 PYGYDHKOAZZNKD-QCJCXOCTSA-N 488.665 4.513 0 1 JJAF Cc1c(C)c2ccc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)c(C)c2oc1=O 2356764617 WGOXMLOOPJMVBX-VSBUBRIKSA-N 476.617 4.519 0 1 JJAF C(=C/c1ccccc1)\CN1CCN([C@H](c2cc3ccccc3o2)c2nnnn2Cc2ccccc2)CC1 95600560 GDIKOOOMSPIDKN-XWIHLEKXSA-N 490.611 4.888 0 3 JJAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206043754 FCFMAOHDBLSKEM-YFUNBVQMSA-N 475.589 4.719 0 3 JJAF O=C(O)[C@H]1CCCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)C1 1494112 XEKXLTGSRAVVJK-YCOJEUHLSA-N 493.503 4.964 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4208076 PBSZXTDEGHGTEO-GVUKDKGQSA-N 478.976 4.550 0 1 JJAF COc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1 13586510 ALCLLRWUTXXWDO-XMMPIXPASA-N 465.638 4.580 0 1 JJAF COc1ccc(S(=O)(=O)NCCCCc2cc(C(=O)O)c3ccc(C(C)C)ccc2-3)cc1 13826314 BMKWNOHATXYDKX-UHFFFAOYSA-N 455.576 4.923 0 1 JJAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 27883161 CJWMKLYEKHWIBZ-OAQYLSRUSA-N 450.501 4.549 0 1 JJAF CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1 28364340 KGBCTERAMKEVON-OFNKIYASSA-N 450.579 4.883 0 1 JJAF O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCc3ccccc3)c2)c1Br 28711533 GSQNETMICDITMP-UHFFFAOYSA-N 463.305 4.918 0 1 JJAF O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Br)cc(Br)cc21 28711823 SWPISCWRAKMVOE-UHFFFAOYSA-N 463.047 4.960 0 1 JJAF O[C@H](COc1ccccc1)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 29566708 ZSZLOKAHSXSGDA-DEOSSOPVSA-N 474.580 4.540 0 1 JJAF COc1ccc([C@H]2/C=C/CN(C(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961583 VVTUGUICVMNVBU-OQECSOMKSA-N 458.533 4.925 0 1 JJAF COc1cc2ncnc(Nc3ccc4occc4c3)c2cc1OCCCCCCC(=O)NO 59150919 QYYFORULOXHXTL-UHFFFAOYSA-N 450.495 4.963 0 1 JJAF Cc1noc(C)c1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72103815 KRMQURPQWSUWBU-JOCHJYFZSA-N 458.484 4.689 0 1 JJAF COc1cc(C=O)ccc1OCc1cn([C@H]2C(=O)N(c3ccc(C)cc3)[C@H]2/C=C/c2ccccc2)nn1 73199380 DYOYQGUVQRNRQX-PCGIDPDLSA-N 494.551 4.657 0 1 JJAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 82172463 FWBSLPJWVVNPSQ-NOZRDPDXSA-N 494.632 4.685 0 1 JJAF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 82197782 VYWLUCHTNTXQGK-UITIVDIESA-N 478.633 4.939 0 1 JJAF COc1c(Cl)cccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1 84758485 PDWGTPYJENVBGQ-UHFFFAOYSA-N 480.417 4.994 0 1 JJAF O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2ccccc2C1 100916075 AYQQLDSQIWJEDR-XXAUWVGASA-N 490.669 4.846 0 1 JJAF CN(C)CC[C@@H]1CCCCN1C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 144201650 DPJGATRLMVHOLI-NRFANRHFSA-N 469.593 4.710 0 1 JJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6[C@H](C)CC[C@H]6C)ccc5[nH]4)c3N)ccc2[nH]1 150192732 HFFXKEYAEKHCQX-HZPDHXFCSA-N 467.577 4.724 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)[C@H](O)C(F)(F)F 169711144 NHQVWADCZMCLLL-CECAUBDESA-N 452.517 4.601 0 1 JJAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(C(C)(C)C)cc4)c23)CC1 473124049 MVZJUDQAWDVDPO-UHFFFAOYSA-N 468.601 4.772 0 1 JJAF CS(=O)(=O)Nc1ccc(-c2nc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc3[nH]2)cc1 586950786 MCIDQPJPTISDLS-UHFFFAOYSA-N 474.464 4.873 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)cc4F)c3)[nH]c2c1 587144413 WFMQFIRCLIZCAE-UHFFFAOYSA-N 497.548 4.773 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cncc(Br)c2[nH]1 587217752 YZBHCUBHDBVPCH-INIZCTEOSA-N 489.370 4.810 0 1 JJAF O=C(NC1(c2nc3cc4c(cc3[nH]2)OCO4)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237111 FBJXNLGQAJGXTL-UHFFFAOYSA-N 483.524 4.836 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cccc(Br)c32)[C@H]1c1ccc(F)cc1 587323980 OKMRAJLXAUJJRW-AVRDEDQJSA-N 454.251 4.500 0 1 JJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OS(=O)(=O)c1cc(C)ccc1C 587409362 LQJKQIMHOWJKSM-JOCHJYFZSA-N 467.543 4.677 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587410586 YOIRFUXVCKBNKZ-GDRRSRKRSA-N 455.510 4.893 0 1 JJAF CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)([C@H](C)n1cc(C(F)(F)F)ccc1=O)CC2=O 587464057 HNZDAIZQSGIKBW-IYALXAILSA-N 464.484 4.566 0 1 JJAF C[C@@H](Nc1nc2ccccc2s1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656964 OEYXVMZZHNIBRW-CYBMUJFWSA-N 462.481 5.092 0 1 JJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)NC1CCN(Cc2ccccc2)CC1 587658012 HWHYGBDAVKKXIL-UHFFFAOYSA-N 490.579 4.729 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Cl)cc(Br)cc12 587677537 HVGPAXUXZIHCKI-BWKAKNAASA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N)oc3ccc(Br)cc3c2=O)N1 587680063 GSKJLJBFVXUTTG-RBHXEPJQSA-N 482.147 4.663 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587770585 DEUHBFJQCZLSSS-XPGGHGTFSA-N 453.396 4.985 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nccn2C)(c2ccc(O)cc2)N1 587845613 NXKIOWRLDPQSME-LRTDBIEQSA-N 462.388 4.597 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(Cc3cccc4ccccc34)c2OC)c(O[C@H]2CCOC2)c1 587925738 TYFCMQWAWSVAAK-QFIPXVFZSA-N 473.525 4.890 0 1 JJAF COC(=O)c1ccccc1[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962723247 YTABHQPTOZKPTN-ZJSXRUAMSA-N 473.422 4.522 0 1 JJAF O=C(O)c1cccc2c1CCNC21C[C@@H]2CC[C@H](C1)N2c1ncc(C(F)(F)F)cc1Cl 963140175 JGIDEAOQMDNRGV-UDQVXKKJSA-N 451.876 4.624 0 1 JJAF CCCCCC[C@@]1(CC2OCCO2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963151789 HLDWUTZWPZNHJO-MUUNZHRXSA-N 482.621 4.913 0 1 JJAF CSc1ccc([C@]2(c3[nH]c(O)nc3C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188428 WMIURRPKGFIFAG-BTYIYWSLSA-N 497.926 4.709 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1coc(C(C)C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963731287 ODORUTKDKUKUBF-NDEPHWFRSA-N 487.556 4.828 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CC(C)(C)Cc2nc(O)ccc21 963863300 SQKSFOXPVKGKPI-CLYVBNDRSA-N 466.578 4.948 0 1 JJAF CC(=O)[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCN=c1c2c([nH]c3ccccc13)CCCC2 1772615804 ZHKFKCKCRKGVNJ-SANMLTNESA-N 487.644 4.778 0 1 JJAF COc1ccc(Nc2ncnc3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(n[nH]c2C)O3)cc1 1772616020 MGXOCSCMKMDLLF-FQEVSTJZSA-N 475.505 4.572 0 1 JJAF COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5cccc(F)c5)cccc4o3)c2c1 1772631107 CHZNRWGXKCHHML-UHFFFAOYSA-N 486.499 4.974 0 1 JJAF O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)cnc5[nH]4)cn3)CC2)CC1 1857562226 VCTLNWGYUYKZTJ-RZDIXWSQSA-N 469.973 4.692 0 1 JJAF COc1cc(/C=C/C(=O)O)cc(F)c1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(F)F 1857615931 JJBSVWGUVMRJFG-ZAKKQHHBSA-N 459.468 4.800 0 1 JJAF CCNCCN(CC)C(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857638213 CPUNKZAVSZZSTI-DUUOPTQWSA-N 468.638 4.985 0 1 JJAF CCc1cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1 1857754292 UQLHGTDYVJSPSF-KRWDZBQOSA-N 462.623 4.542 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c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c1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)C(=O)OC2 2356864778 VZJCTOKVNRVWQZ-BZXROKRSSA-N 460.567 4.745 0 1 JJAF CC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1[C@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O 15974590 GURJAQKXAUKTQZ-ZCYQVOJMSA-N 488.494 4.629 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 776060 CCAABUUYJXJVHC-QUCCMNQESA-N 450.501 4.598 0 1 JJAF C[C@H](NC(=O)[C@@](Cc1ccccc1)(Cc1ccc(O)cn1)NC(=O)c1ccccc1)c1ccccc1 1656648 UMEPVGVOLFLLID-SMSORMJASA-N 479.580 4.619 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NC[C@@H](O)CC 4151927 IJDTUWMWPSZACF-LNBJVWSJSA-N 458.558 4.731 0 1 JJAF C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CCNCC3)n2C)n1)c1ccccc1 12153011 OYTOWRNFVUUVHK-SFHVURJKSA-N 472.568 4.548 0 1 JJAF in-vitro CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1 13553671 OPQJUFLWHVVYLE-WWYLULBNSA-N 467.562 4.813 0 1 JJAF COc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3cccc(OC)c32)CC1 13586528 PMRDKFPBXSXGDW-QHCPKHFHSA-N 465.638 4.580 0 1 JJAF Cc1cn(Cc2ccc3c(c2)OCO3)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 13589722 UHUZDJMHKDQSSG-UHFFFAOYSA-N 470.312 4.919 0 1 JJAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc23)cc1 13761517 BEOPICWDIUVLRU-GDLZYMKVSA-N 466.489 4.976 0 1 JJAF COC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@@H](C)C(Cl)(Cl)Cl 14769871 LZMPHAKNNSOSQK-YIZRAAEISA-N 450.017 4.779 0 1 JJAF biogenic O=C(O)C[C@@H](c1cnc[nH]1)N(CC1CCCCC1)S(=O)(=O)c1cc(Cl)sc1Cl 28341024 LXLFVCQNCZMHTO-ZDUSSCGKSA-N 466.412 4.565 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CN[C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O)Cc1ccccc1 28952686 RRGBUCHXXDEITC-NHCUHLMSSA-N 491.554 4.622 0 1 JJAF O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccc(C(F)(F)F)cc1 29326189 CLZNYVHQDWXKEA-AHJNKEMKSA-N 460.533 4.562 0 1 JJAF CCCCc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 29572063 CESSAXORICIMJB-QVDUQQMDSA-N 476.661 4.961 0 1 JJAF C[C@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1 40391573 YUQVDSNVEXLLAE-RLWLMLJZSA-N 472.633 4.917 0 1 JJAF O=S(=O)(Nc1ccc(CCN2CCC(N3CCCCC3)CC2)cc1)c1cccc2cccnc12 45193599 RLJNLWXGRZQMGK-UHFFFAOYSA-N 478.662 4.528 0 1 JJAF COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2 45285526 GMCICJZIANWTML-UHFFFAOYSA-N 472.589 4.796 0 1 JJAF CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1 45286159 NVQNJSPXJGQSLA-LJQANCHMSA-N 453.033 4.806 0 1 JJAF COc1cc(/C=C2\SC(=O)N(Cc3ccccn3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 53298290 REHKZKYAGTUIFU-XKZIYDEJSA-N 476.510 4.604 0 1 JJAF O=C(Nc1ccc(Oc2ccnc3nc(O)c(=O)[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F 58538333 CBVGDIASWXSEGM-UHFFFAOYSA-N 493.348 4.757 0 1 JJAF CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1 64503836 IMHBHZROVZXBHO-NRFANRHFSA-N 460.917 4.923 0 1 JJAF COc1ccccc1N1CCN(CCCCN2CCc3c(cccc3-c3ccccc3)C2=O)CC1 71341479 VRJXNVWZJIUSSO-UHFFFAOYSA-N 469.629 4.963 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c[nH]nc1-c1cc(Cl)sc1Cl 73138301 HMCMAPLOAMAKNP-UHFFFAOYSA-N 470.378 4.806 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(Br)cc3)nc(N3CCCC3)n2)cc1 82066837 CSCWBWIYSSRBPD-UHFFFAOYSA-N 456.344 4.647 0 1 JJAF COc1ccccc1CCNc1nc(NCCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 82128118 CTRVMGQAJWVETJ-UHFFFAOYSA-N 488.588 4.973 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198388 MEHWWJXANUHFNJ-KHTCCXFESA-N 478.633 4.934 0 1 JJAF COc1cc(CC[C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(=O)C2CCCCC2)ccc1O 85596860 HSAMKYDQLKKUSH-NMNUPHIUSA-N 464.599 4.698 0 1 JJAF biogenic,in-vitro Cc1nn(C2CCN(Cc3ccccc3)CC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl 95565504 PFCQNQGDHFAUDQ-UHFFFAOYSA-N 469.004 4.988 0 1 JJAF CCOC(=O)c1c(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)sc2c1CCCC2 100705154 BGBPCDCZRWGYIN-UHFFFAOYSA-N 496.614 4.627 0 1 JJAF O=C1[C@@H]([C@@H](O)c2ccc3c(c2)OCCO3)CCCN1CC=C(c1ccccc1)c1ccccc1 103280837 NPSJCHIANUEBJZ-NAKRPHOHSA-N 455.554 4.862 0 1 JJAF CCN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc21 144256204 ZJJQSVJMRXFBMS-QGZVFWFLSA-N 464.900 4.713 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCC(F)CC4)cc3)oc2c1 168871879 JFEPSLUISUHLTI-QGZVFWFLSA-N 464.541 4.558 0 1 JJAF CCCN1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1 199074797 JAYHRUNQAZMYCV-UHFFFAOYSA-N 484.652 4.843 0 1 JJAF COc1ccc(NC(=O)[C@@H](Cc2ccccc2)Nc2cc(C)nc(NCCOc3ccccc3)n2)cc1 206775041 ASURPOSFLMZQRD-AREMUKBSSA-N 497.599 4.946 0 1 JJAF C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1 214210327 LGCTZXOAAXAAJU-UHFFFAOYSA-N 466.545 4.607 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@H](c2nc(C(=O)NCCCCC(F)(F)F)co2)[C@H]2CC[C@H]1O2 253684003 FMDTZGRGHLMLSW-RQGSJKACSA-N 494.510 4.658 0 1 JJAF C[C@H](NC(=O)C(C)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261077788 BELGEEXTWFLYBM-XAUMDUMWSA-N 481.490 4.606 0 1 JJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 261145785 NUUCRVJEHQBAKP-BMUZLZIBSA-N 491.669 4.860 0 1 JJAF O=C(c1ccc(-c2cc(Nc3cccc(F)c3)ncn2)cc1)N1CCN(C(=O)c2ccccc2F)CC1 299822710 DECSMGXZYHHMMF-UHFFFAOYSA-N 499.521 4.764 0 1 JJAF COc1cc(Nc2ccnc(NCCNc3ccnc4cc(Cl)ccc34)n2)cc(OC)c1 299839134 RTKNNLDXXGPNII-UHFFFAOYSA-N 450.930 4.963 0 1 JJAF Cc1cccc(C)c1NCc1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1 473247208 BIWHCQWBBIFVLG-UHFFFAOYSA-N 469.471 4.555 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(SC)cc3[nH]2)c1 586930137 GCBWZRVVLFOMAN-UHFFFAOYSA-N 458.653 4.973 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586950019 MGGGNOLLYXOZCO-UHFFFAOYSA-N 493.438 4.960 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(NC(=O)c4ccc(Br)o4)cc1)[C@@H](C2)C3=O 587416486 AIJSKGKYPSIWFQ-QMHKHESXSA-N 468.303 4.966 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1nc4ccccc4n1Cc1ccon1)[C@@H](C2)C3=O 587430374 HICPMUNTBSYOPK-RBTNQOKQSA-N 463.493 4.772 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CNc3ccccc3C)c(=O)c3ccccc23)cc1OCC 587670654 GNUSLANXMDUBPA-UHFFFAOYSA-N 457.530 4.922 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587700161 LVVHDGNPPFVCCD-QKVFXAPYSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(F)(F)F)N(C)C=C2Br)N1 587722238 RYNWNRTVFAMRAG-ANRSDYALSA-N 470.102 4.946 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3ccc(I)cc32)N1 587735681 WZWZFISGPDOXEH-XTZNXHDOSA-N 472.139 4.917 0 1 JJAF CC(C)NC(=O)Cn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587759789 VNJQLFXIPMGIHC-PSLXWICFSA-N 458.375 4.691 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587829280 BPUSMSYKLDVAEU-DDGIKJNYSA-N 484.321 4.746 0 1 JJAF Cc1cnc(N(C)C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 653748767 VYTZIXBNPBINEG-UHFFFAOYSA-N 454.530 4.776 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]1(CC(=O)c1ccc2c(c1)NC(=O)CO2)C(F)(F)F 962394430 AWAPQEYWBUQLOX-HSZRJFAPSA-N 489.519 4.506 0 1 JJAF CCOC(=O)c1cccc([C@]2(c3ccsc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962706188 WRHYYJJZORCOPN-NZQKXSOJSA-N 493.478 4.974 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2c(-c3ccccc3)[nH]oc2=O)N1 962708596 ZSOLNPBLHNYFQS-NBGIEHNGSA-N 498.432 4.684 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccc2)(c2cc(CN3CCOCC3)n(C)c2)N1 962944840 FXOTWWGOCOMLOR-BTYSJIOQSA-N 454.618 4.555 0 1 JJAF COc1ccc([C@]2(c3oc4cc(N)ccc4c3C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963027041 LAQABXHSLXHICF-UULLZXFKSA-N 453.542 4.677 0 1 JJAF COc1ccc(C(=O)COc2c(Br)cc(OC)cc2[C@@H]2NCCc3c(C)ccnc32)cc1 963094430 XWRDTHAHLTTYNH-DEOSSOPVSA-N 497.389 4.667 0 1 JJAF COc1cccc(C[C@]2(C3CC3)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1 963134010 ARGSVNZBUUWGJJ-LJAQVGFWSA-N 472.585 4.841 0 1 JJAF Cc1cc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(C)n1-c1ccnn1C(C)C 963150446 VOGZEXUIUWJRPG-AZUAARDMSA-N 485.610 4.664 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(C3OCCO3)s2)c2cc(OC)ccc2CCN1Cc1ccc(F)cc1 963301587 KUVIQMUSYKMDEW-MHZLTWQESA-N 497.588 4.806 0 1 JJAF CCOC(=O)CC[C@]1(c2ccccc2Br)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963631358 DDIULFAMKICJJQ-NPMXOYFQSA-N 462.384 4.587 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1c(O)nc2ccccc2c1O 963904293 QPJMBMSYNSOFKC-CRYYWNKWSA-N 478.545 4.854 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cnc2ccccc2c1 1772653450 ONHXOYWTUXPDPT-UHFFFAOYSA-N 456.590 4.758 0 1 JJAF O=C(Nc1ccc2nccnc2c1N1CCC(Oc2ccc(F)cc2F)CC1)c1ccccn1 1857552796 CTCXIPOVRQJCNC-UHFFFAOYSA-N 461.472 4.603 0 1 JJAF CCc1nc(-c2ccc(OC)cn2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1 1857558814 LUJXXPIPGCCNFX-UHFFFAOYSA-N 455.562 4.653 0 1 JJAF C[C@@]12CC3CC(NC(=O)CN(c4ccccc4)S(=O)(=O)c4ccccc4)(C1)C[C@](C)(C3)C2 1857633077 DFFVGROPWYPTBG-FMLGTGLNSA-N 452.620 4.747 0 1 JJAF O=S(=O)(c1ccc(Cl)cc1)N1CCC(N=c2[nH]c3ccccc3n2Cc2ccc(F)cc2)CC1 1857756245 BEKWSOSNPDOSMY-UHFFFAOYSA-N 499.011 4.564 0 1 JJAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(C=Cc3ccc(Cl)cc3)ccc2=O)cc1 2356319266 RWUWFLLKYJSFIE-KNQAVFIVSA-N 460.961 4.940 0 1 JJAF CC=CC(=O)O[C@@H]1C=CC=CC[C@H](O)C[C@H](O)C=CC=CCCC[C@@H](C)OC(=O)C=CC=CC1 2356323906 GPAVSOORVSIRRW-FXSWLTOZSA-N 470.606 4.819 0 1 JJAF CC(C)CC[C@@H]1C[C@H](CC2=CN[C@H](N)C=C2)C[C@H]([C@]23CC[C@H](C(C)(C)O2)[C@@](N)(CCO)C3)C1 2356852055 QMTBSWOPTMZAPF-PMICVJAESA-N 459.719 4.601 0 1 JJAF COc1ccc(S[C@]2(C(=O)N(C)C)CC(=O)N(c3ccsc3)[C@@H]2c2ccc(OC)cc2)cc1 203470966 KWWNIRAHPJQXAO-ILBGXUMGSA-N 482.627 4.863 0 3 JJAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 205220543 FCWZBCHWHCNLBP-GHTZIAJQSA-N 456.926 4.570 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 771039 CWYDLGXKDQWQOM-RDGATRHJSA-N 480.586 4.615 0 1 JJAF COc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(C)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2133137 OYVKEAUCPXYECU-QABMSTFYSA-N 479.580 4.717 0 1 JJAF biogenic COc1ccc(-c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)o2)cc1 11882414 BCSJIUBRMXBSCC-NRFANRHFSA-N 455.514 4.763 0 1 JJAF CC(C)c1ccc(O[C@](C)(Cc2ccc(Cl)cc2)C(=O)NS(=O)(=O)C(F)(F)F)cc1 13604874 AQGFYOGHBLHYAQ-LJQANCHMSA-N 463.905 4.809 0 1 JJAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1cc(-c2ccccc2)c2cc(Cl)ccc21)C(=O)O 13781091 PYGTWHSSQGBVEC-CLOONOSVSA-N 473.953 4.564 0 1 JJAF Cc1cc2c(cc1[C@H](C)C(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 13801668 FUMIZNBXGCMQOQ-JTQLQIEISA-N 468.940 4.522 0 1 JJAF Cc1cnc2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc2c1N1CCNCC1 34000088 SGZNKAFMAXYUIW-UHFFFAOYSA-N 466.994 4.560 0 1 JJAF CNCCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1 40873731 PGRKNLGVRDQKBD-UHFFFAOYSA-N 484.522 4.744 0 1 JJAF O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 40957275 NWFCDRFDWVDULQ-IBGZPJMESA-N 467.916 4.807 0 1 JJAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2cc(CCC(=O)O)cn2)cc(OC)c1C 59721047 GFTRANYXADGSCQ-CUNXSJBXSA-N 466.578 4.599 0 1 JJAF CCCCN(C[C@H]1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 59901489 BTLWPFJLVOSDJX-OAHLLOKOSA-N 470.454 4.953 0 1 JJAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 82192156 OLOUCCWDUWBRSH-RVSNTGDXSA-N 493.604 4.620 0 1 JJAF CC[C@]1(C)C=Cc2c(cc(O)c3c2O[C@@H]2c4ccc(O)cc4O[C@H](C(C)(C)O)C[C@@H]2C3=O)O1 95909671 ZLKSXUBCQTYLCK-WQOJXYMKSA-N 452.503 4.527 0 1 JJAF biogenic,in-vitro CC(=O)N1CCC[C@H]2[C@@H]1C[C@@H](C)C[C@@H]2C[C@H]1CC[C@@]2(O)C(=N1)C[C@@H]1C[C@@H](C)C[C@H]3[C@@H]1C[C@@H]2CN3C 95914132 QRIZONDFXOOWTA-UZGZOUGJSA-N 483.741 4.771 0 1 JJAF biogenic,in-vitro O=C1[C@H]([C@H](O)c2ccc3c(c2)OC[C@H](COCc2ccccc2)O3)CCCN1Cc1ccccc1 103271786 VGVJQUDHKULQQJ-PNIUZAESSA-N 473.569 4.515 0 1 JJAF Cc1cc2c(Nc3n[nH]c4c3CN(C(=O)O[C@H](CN(C)C)c3ccccc3)C4(C)C)ncnc2s1 117602440 ZDCCKGPRLDRHEU-LJQANCHMSA-N 491.621 4.957 0 1 JJAF CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccc(Cl)cc21 169342821 LEBRMWJALPDRDP-VFNZBSSOSA-N 471.988 4.507 0 1 JJAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)[C@H]1C 205025472 LQTMNJRMMZIZJK-HOYKHHGWSA-N 487.579 4.864 0 1 JJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CC(=O)O[C@@H]3O)/C(=C\OS(=O)(=O)O)CC[C@H]21 238787783 XJAHYWMEEPSAKY-IWVBDIHISA-N 482.639 4.930 0 1 JJAF COC(=O)[C@@H]1[C@@H](c2ccc(-c3ccc(I)s3)cc2)C[C@H]2CC[C@H]1N2C 253636690 ADBVHMDNZYEBHZ-YKTARERQSA-N 467.372 4.759 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC(=O)[C@]23C)O1 255240318 MXZGMXMCQLDJMK-MVZKCDLWSA-N 488.709 4.645 0 1 JJAF COc1ccc(Cl)cc1Cc1cn(C)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc12 299859075 VSGZJDFQTRVFOX-UHFFFAOYSA-N 469.950 4.767 0 1 JJAF C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299880459 MHSGJDXAVHLQDN-ODFQLVLFSA-N 456.627 4.647 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2c1 586982043 HGIGACYIUQZARZ-UHFFFAOYSA-N 486.347 4.614 0 1 JJAF Cn1nc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131390 ZNCLRJVGUYNPKA-UHFFFAOYSA-N 461.354 4.589 0 1 JJAF O=C(CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)Nc1cccc(F)c1 587163749 VHGPJTQVJGOOBZ-UHFFFAOYSA-N 472.929 4.728 0 1 JJAF Nc1ccc(-c2ccc3nc([C@@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)cc1N 587169320 BJGCOJBTUHXJTR-VWLOTQADSA-N 487.560 4.601 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(Br)cccc32)[C@H]1c1ccc(F)cc1 587322157 GHUYMHDBAXZHRM-PGRDOPGGSA-N 454.251 4.500 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@H]2C1 587336942 LEOBOHDAZNHETF-FHCDFVRVSA-N 453.510 4.906 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587355332 XHABSXWMIVDBBR-RSXGOPAZSA-N 466.461 4.668 0 1 JJAF CC1(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(OCC(=O)O)cc2O1 587356551 QDCAKCGEZNBGTN-SQHAQQRYSA-N 478.472 4.810 0 1 JJAF C[C@@]1(CS(=O)(=O)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360903 QXEDYRJHYUVZTJ-GGAORHGYSA-N 460.910 4.776 0 1 JJAF COc1ccc(CN2C(=O)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3cc(OC(F)(F)F)ccc32)cc1 587380888 BZBQPMJMHVYOBO-RUZDIDTESA-N 498.457 4.892 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c2c(c1)OCCO2 587547740 RITNUSBTZVWPED-RXVVDRJESA-N 455.260 4.629 0 1 JJAF CC(C)N(C(C)C)S(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc1 587658768 UBPSEGWGHKJVCC-UHFFFAOYSA-N 498.555 4.533 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(C)c(C)c3)c(=O)c3ccccc23)c(O)c1 587667368 KJSZUZWJLZLYLF-UHFFFAOYSA-N 471.557 4.951 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(C)nc4onc(C)c34)c(=O)c3ccccc23)cc1OCC 587670353 VJKJISLZOGFFAC-UHFFFAOYSA-N 484.512 4.702 0 1 JJAF COc1ccc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587719782 LQTVZDAGJZJDEO-WSVYEEACSA-N 472.301 4.873 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(I)ccc32)N1 587733568 OQVRJFHVFHEWBF-XTZNXHDOSA-N 472.139 4.917 0 1 JJAF CC(C)NC(=O)Cn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587759791 VNJQLFXIPMGIHC-QKFKETGDSA-N 458.375 4.691 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)N1 587768126 SVHGAUANIUVJCX-IQGLISFBSA-N 495.440 4.929 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(I)cc1 587862618 RWNDPXAGLZWTFR-UHFFFAOYSA-N 472.204 4.871 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccn1 653730432 CXKSEZNDLPVFPJ-UWJYYQICSA-N 488.583 4.589 0 1 JJAF N=C1N[C@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ccc(C3=CCCOC3)cc12 653833202 ATJYSDBHTACSOH-SANMLTNESA-N 488.931 4.695 0 1 JJAF Nc1c([C@@]2(c3ccccc3)c3ccc(F)cc3C[C@@H]3CCCN32)sc2nc(O)c(C(=O)O)cc12 963113696 ZLYRAJYOSXBIDW-MRDQGFSESA-N 475.545 4.734 0 1 JJAF O=C(O)c1cc([C@@]2(C3CCCCC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c[nH]1 963181924 ICXVVQXDTXCWMH-WIYYLYMNSA-N 470.875 4.808 0 1 JJAF COc1ccc2c(c1)[C@@]1(C=CN(CC(=O)O)c3c(F)cc(F)cc31)N(Cc1ccc(F)cc1)CC2 963304255 TUFWEMBMBCSLPL-HHHXNRCGSA-N 480.486 4.833 0 1 JJAF CC(=O)Nc1cc(-c2ccc(C)o2)cc(-n2cnc3cc(-c4cnn(CCN(C)C)c4)ccc32)c1 1772614892 ZECFRVJHUZYDTB-UHFFFAOYSA-N 468.561 4.977 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 1857570690 XYELHMUZUMBCJJ-OAQYLSRUSA-N 476.527 4.650 0 1 JJAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2c(C3CC3)nn(Cc3ccc(Cl)cc3)c2N1 1911574059 JQWYJWDCYVQBDH-QHCPKHFHSA-N 453.329 4.696 0 1 JJAF CC1=C[C@H](CN2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o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c1ccc(C2=C(CNC(=O)c3cccs3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 61921173 YYOCUBIPJWDVLZ-SQJMNOBHSA-N 492.666 4.772 0 3 JJAF COc1ccc(NC(=O)[C@@H](c2ccc(OC)cc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95567607 AFWYPFVOZWTPKH-AREMUKBSSA-N 481.508 4.902 0 3 JJAF O=C(O)c1ccc2c(c1)[C@H](SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2 3790709 QTZKOUSSPHZWGR-AIIPKAINSA-N 481.595 4.690 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCc2ccccc2N)cc1 4077906 WZNHRNIUVBGMJL-ISKFKSNPSA-N 466.944 4.536 0 1 JJAF O=C(Cc1cc[n+]([O-])cc1)N1CCC([C@H]2c3ncccc3CCc3cc(Cl)c4[nH]ccc4c32)CC1 13490769 NBWCLOAUIPSQPV-AREMUKBSSA-N 487.003 4.562 0 1 JJAF CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NC(=O)c1cccc[n+]1[O-])c1ccccc1 13737224 XKMHNLXZVBPFGS-HSZRJFAPSA-N 460.578 4.860 0 1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@H](C(=O)O)[C@H]1C(=O)O 26496151 JMEMBXFRHGMSIN-QPXUXIHVSA-N 492.959 4.732 0 1 JJAF O[C@@H](CNCC1CCN(c2ncccc2C(F)(F)F)CC1)COc1cccc2[nH]c3ccccc3c12 26736773 KDZFJRBLVAQGAQ-IBGZPJMESA-N 498.549 4.981 0 1 JJAF CCCOc1c(NC(=O)N(C)O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC 27720055 INTBCVQSXXPZPS-OALUTQOASA-N 490.553 4.956 0 1 JJAF COc1ccc(COc2nc(OCc3ccc(OC)cc3)nc(OCc3ccc(OC)cc3)n2)cc1 28338799 NPLHZQWAUHNHAL-UHFFFAOYSA-N 489.528 4.634 0 1 JJAF COc1cc(-c2cnc(N)c3c(-c4ccc(S(C)(=O)=O)cc4)csc23)cc(OC)c1OC 28884719 OYKMTHZXLTUMTF-UHFFFAOYSA-N 470.572 4.642 0 1 JJAF CC(C)NCCN1CN(c2ccccc2)C2(CCN([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40402584 DBUJJGVEYVDIRQ-HHHXNRCGSA-N 474.693 4.938 0 1 JJAF Cc1ccc(N(C(=O)c2ccc(F)cc2F)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 40422505 KDNJLWQJFOCZNM-UHFFFAOYSA-N 480.492 4.518 0 1 JJAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1C 53151239 DXOBZGMBGHYACS-AREMUKBSSA-N 472.629 4.681 0 1 JJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C)cc2)N1C(=O)C(=O)c1c[nH]c2ccccc12 64528005 MYXLKJNTRQXLJP-AHKZPQOWSA-N 491.547 4.856 0 1 JJAF CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccncc4)c3)[nH]n2)c1 66076728 IQJBNYAVBPYFLC-UHFFFAOYSA-N 480.616 4.696 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)CC(C)(C)O3)c2ccccc2)cc1OC 73158692 SRYXTPSNXWOGLW-UHFFFAOYSA-N 453.560 4.813 0 1 JJAF COc1cc(-c2nc(NCc3cccc(Cl)c3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143691 NIGDCEDJPGRJAT-UHFFFAOYSA-N 482.968 4.575 0 1 JJAF FC(F)(F)c1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21 84602686 UMLBPTKZCLVUIO-UHFFFAOYSA-N 473.524 4.998 0 1 JJAF COc1cc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccc(F)cc2)cc(OC)c1OC 84604514 KBXQQZNEIGRMQI-QYAIIROKSA-N 470.585 4.882 0 1 JJAF COC(=O)C[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 95552792 IQXIXSQFLDQZNF-NRFANRHFSA-N 487.881 4.941 0 1 JJAF CCc1cc(CC)nc(OCCCn2c3c(c4cc(-n5cc(CF)nn5)ccc42)CCCC3)n1 95579223 KRQFMFMAMOCRJE-UHFFFAOYSA-N 462.573 4.954 0 1 JJAF Cc1cccc(S(=O)(=O)NCc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)c1 96174048 YNWBCEOGRMKXOE-UHFFFAOYSA-N 494.580 4.840 0 1 JJAF COc1ccc([C@@H](Nc2ccc([C@@]3(C)NC(=O)c4ccccc4N3)cc2)c2nnnn2C(C)(C)C)cc1 96909897 WROGDWIZWOMTAW-UFHPHHKVSA-N 497.603 4.666 0 1 JJAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)OCc2ccccc2)cc1OC 96913928 SZQLQUFQJRUDTK-XMMPIXPASA-N 491.584 4.606 0 1 JJAF CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 101234827 CYDCYGRZMNCCMT-RQZHXJHFSA-N 466.585 4.965 0 1 JJAF C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1 141627116 QIMXUZNKIMFXLS-UHFFFAOYSA-N 463.296 4.604 0 1 JJAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N(C)C)CC2 142875395 IREXCYQKWLWLFF-ZJSXRUAMSA-N 499.504 4.904 0 1 JJAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(N)ncc2c1 144374615 PLZYRMKHJIQAKJ-UHFFFAOYSA-N 465.601 4.792 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)CC2 144795224 ZOUMCLPVHMYQKI-IFMALSPDSA-N 474.532 4.602 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)C1 146524446 SVHAKFJIIYNECQ-UNMGPXMVSA-N 460.699 4.837 0 1 JJAF C[C@]1(C(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1(Cl)Cl 168454761 SVGUESWQUNJQFP-GFAJBQDWSA-N 498.248 4.916 0 1 JJAF COCCOc1ncccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169695933 PNQPHJREMQOXLL-DQEYMECFSA-N 490.556 4.564 0 1 JJAF O=C1Nc2ncccc2[C@]12Cc1cc3ccc(CN4CCc5c([nH]c6ccccc56)C4)nc3cc1C2 169703626 JALAUDYZJYMINL-SSEXGKCCSA-N 471.564 4.658 0 1 JJAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 204934964 TYKKHMYHGUEWSL-AREMUKBSSA-N 499.032 4.982 0 1 JJAF COc1cc(C(F)F)ccc1-c1nc(C)nc2cc(S(=O)(=O)Nc3nccs3)ccc12 225059946 XMJADJVSVPWRAA-UHFFFAOYSA-N 462.503 4.809 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@@](C)(CO)[C@@H]2CC4)O1 257447360 IPZHIWYVRSTEKX-UPVMDMBSSA-N 472.666 4.775 0 1 JJAF endogenous,in-man COc1ccc(-c2c(C(=O)NC3CCN(CC4CC4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 299841334 ZHMRBKJCNFNYIU-UHFFFAOYSA-N 497.979 4.686 0 1 JJAF O=C(Cn1cnc(Cl)c1Cl)Nc1ccc(SC[C@H]2CCCN3CCCC[C@@H]23)nc1 504058140 YBQFSYZDMHEKRG-ZBFHGGJFSA-N 454.427 4.580 0 1 JJAF biogenic O=S(=O)(CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccc2c(c1)CCC2 586920328 IOQDBGVRRGZQPC-UHFFFAOYSA-N 489.313 4.729 0 1 JJAF CC(C)Oc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586949872 DRWKYGJBWQUVOO-UHFFFAOYSA-N 465.531 4.589 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Br)c(F)cc2[nH]1 586984042 GCTLCTKVZYHUTC-INIZCTEOSA-N 455.125 4.647 0 1 JJAF Clc1ccc(-c2nnc(CCc3nc4c(Br)cnc(Br)c4[nH]3)o2)cc1 587077481 YYSDBQARPSCMER-UHFFFAOYSA-N 483.551 4.972 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240068 QQUXCWQTUSPJRS-PCMMCCAGSA-N 450.377 4.880 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(OC(F)(F)F)cc32)[C@@H]1c1ccc(F)cc1 587331948 RDWWTSNAJMGWFA-KNQAVFIVSA-N 459.351 4.636 0 1 JJAF CC(C)(C)n1cc2c(n1)[C@]1(CC3(CCNCC3)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336597 AGGCHNCQJOWMKO-NEKDWFFYSA-N 491.563 4.642 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4c(n(C)c5ccccc45)CC[C@H]1Cn1ccnc1C)[C@@H](C2)C3=O 587432899 ZUDYRWHHVRNIBP-WJBUYEAWSA-N 453.542 4.597 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541794 VKMJQOFSCTVLDT-HYBUGGRVSA-N 499.313 4.584 0 1 JJAF CCN(C(C)=O)c1cccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572730 QJPLZEVPGMHVPF-UOTZPRLLSA-N 472.541 4.697 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1sc(Br)c2c1OCCO2 587613040 NCRJYIHBHNSWEQ-BBRMVZONSA-N 461.289 4.690 0 1 JJAF Nc1sc2c(c1[C@@]1(c3ccncc3)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)CCC2 587616550 DOCPNEOBCYPKLS-ATIYNZHBSA-N 456.523 4.825 0 1 JJAF CCOc1ccc(-c2nn(-c3ncc(N)cc3Br)c(=O)c3ccccc23)cc1OCC 587671440 WRGFIJBSASVRMN-UHFFFAOYSA-N 481.350 4.590 0 1 JJAF CC(=O)Oc1ccc(Br)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587678125 NEHYIDNTVYPDON-YYSFKGJASA-N 457.137 4.900 0 1 JJAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587760338 PDSQVUBUVVIDLR-QKFKETGDSA-N 473.342 4.603 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587770107 CCZYJSFADCSRMK-WRMXOXQISA-N 453.396 4.985 0 1 JJAF COC(=O)c1cc(-n2c(O)cc(-c3ccccc3OC)c2O)c(Cl)cc1Br 587937305 PSGPIZABVDAIRO-UHFFFAOYSA-N 452.688 4.767 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962759578 CHROQNBWRVYKFS-DYESRHJHSA-N 488.289 4.671 0 1 JJAF CCC[C@H](N1CCCC1)[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760073 CRTJADNWTZXHNQ-OPHFCASCSA-N 474.523 4.569 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)c1cc(C)cc(O)c1C(=O)c1c(O)cc(OC)cc12 962938999 BAFCJTFYKXWUQL-OHZJNBGDSA-N 454.526 4.657 0 1 JJAF COc1ccc2c(c1OC)[C@]1(CCc3cc(F)c(F)c(F)c31)N(C(=O)c1ccccc1N)CC2 963156687 JSNWJNLERWYHJE-AREMUKBSSA-N 468.475 4.592 0 1 JJAF C[C@@]1(c2cnc(Nc3cccnc3)s2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182985 PRWINTQPICZBKO-DJJJIMSYSA-N 468.888 4.816 0 1 JJAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(C)(C)C)cc1 1857564133 QLOROJCVIGFZLG-UHFFFAOYSA-N 469.589 4.809 0 1 JJAF CC(=O)[C@]1(C)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]21C 2356384774 NEMORAKKZOYJKL-BIGLWATGSA-N 460.699 4.979 0 1 JJAF CCCCCC[C@@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)C(=CCn2ccnc2)C=C(C(=O)OCC)O3)O1 2356747991 LQJMEISMSMQZLN-RBJSKKJNSA-N 496.604 4.840 0 1 JJAF COc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 61923829 MBSGTVZSCSNPDE-DSITVLBTSA-N 464.566 4.704 0 3 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c1 4036620 ZIUDVWSOJUPPQH-XNMGPUDCSA-N 457.574 4.820 0 1 JJAF CC[C@H](C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1 13443104 XXJGCBGBDMLAMQ-NVQXNPDNSA-N 481.552 4.793 0 1 JJAF O=C(Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12)NC1CCCCC1 13607054 UYTVKKQIZBUDTB-UHFFFAOYSA-N 462.558 4.769 0 1 JJAF COC[C@@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863674 RHVQWSMLJGXEQH-BFSLETRISA-N 496.409 4.741 0 1 JJAF CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C 14969940 UQAHSQZJTMTZHV-NAPGQHCVSA-N 470.698 4.783 0 1 JJAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3F)CC(=O)N21 15954121 VGXHTLYWSMTUNU-LEAFIULHSA-N 467.544 4.543 0 1 JJAF biogenic CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1 16042127 KNIZGKMBXSQBRX-SHQCIBLASA-N 453.542 4.769 0 1 JJAF biogenic COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(CCCN(Cc3nc[nH]n3)[C@@H]2c2ccccc2)C1 26647643 CUFZTGAKJQIXIH-QFWMQHCXSA-N 488.510 4.992 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2c[nH]cn2)c2cccc(NC(C)=O)c2)cc1 28456128 WVBJPZMHENFGRA-MKPDMIMOSA-N 483.616 4.747 0 1 JJAF O=C(O)CC/C=C/CC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 33359820 IOFUFYLETVNNRF-VDDIRMHTSA-N 477.601 4.730 0 1 JJAF in-vitro C[C@@H](CNc1ncnc2c1nc(-c1ccccc1)n2CCCN1CCCC1=O)c1ccccc1 82187699 AOSLKAFCWNUTHM-FQEVSTJZSA-N 454.578 4.721 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C5=CCCC5)cc4)[C@H]3C2)cc1 95873120 MIUSDJBPCCVFPT-PFBJBMPXSA-N 461.606 4.719 0 1 JJAF CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@@H](C)CC)c2nc(C)nn12 96178228 PERSOVJNMYEINM-KRWDZBQOSA-N 498.587 4.724 0 1 JJAF Cc1ccc([C@@H](c2ccccc2Cl)N2[C@@H]3CC[C@@H]2CC(O)([C@@H]2CCNC2=O)C3)c(Cl)c1 101195814 ZVWINNTVUYULMY-FOWVLEKCSA-N 459.417 4.885 0 1 JJAF CCc1nc(-c2ccc(OC)c(OC)c2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1 103291251 CRJGUSWBCVURBK-UHFFFAOYSA-N 455.942 4.537 0 1 JJAF O=C1OC[C@H](c2cccc(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165244901 HPGWLIYMCLODRN-LJQANCHMSA-N 475.871 4.672 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3ccccc3OC)[C@@H](C(=O)OCC)C(O)=C2[C@@H]1c1ccccn1 169313622 OHFDSMZYBXSWEI-DQMJNTIXSA-N 490.556 4.644 0 1 JJAF CC[C@H]1[C@@H](O[C@]2(C)OC[C@H](C)C[C@@H]2O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169621670 VBBBEPSYZZJGLL-SNGRVFACSA-N 464.687 4.516 0 1 JJAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)C(C)(C)C)nc2N)cc1I 202440014 BHRYEGMAEGODQX-UHFFFAOYSA-N 484.338 4.572 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1nc2ccccc2o1 206804393 OQJXLJVLTGMLQY-NRFANRHFSA-N 499.932 4.685 0 1 JJAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299881678 OLOUCCWDUWBRSH-XANCMCCPSA-N 493.604 4.620 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(Oc4ccc(C(=O)OC)cc4)cc3[nH]2)c1 586931015 RXXMLZMMXQCMJL-UHFFFAOYSA-N 479.558 4.839 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(Cl)c(Cl)nc3[nH]2)CC1 586954128 BCUDLJDVPXVNQK-UHFFFAOYSA-N 461.374 4.986 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Br)c(F)ccc2[nH]1 587000129 MLSXXZQDMFXALT-UHFFFAOYSA-N 454.049 4.706 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3c(Br)ccnc3[nH]2)c1 587050264 XGFORJFTENIUCD-SREVYHEPSA-N 462.735 4.764 0 1 JJAF O=C(NCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)OCc1ccccc1 587227850 APKVFCWJQWZGNN-UHFFFAOYSA-N 458.234 4.693 0 1 JJAF O=C(O)c1ccc([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587348891 SMTZTCHVPCOLIZ-RPLLCQBOSA-N 455.441 4.927 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccccc3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 587351569 IXUYUNPTRHCXHU-PZFKOMAXSA-N 498.462 4.900 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CCCO3)c(=O)c3ccccc23)c(O)c1 587660212 GBSIWBMMJDWYNW-DEOSSOPVSA-N 463.578 4.995 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587708633 CJQRAMWFEOOZCT-WYRIXSBYSA-N 471.292 4.659 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(O)c(I)c2)N1 587736413 AKIDZFVIFXBOOX-ZKANADHPSA-N 462.100 4.522 0 1 JJAF COC(=O)[C@]1(CC(=O)c2cc3ccccc3o2)N[C@H](C)Cc2cc(Br)c(F)cc21 587828476 NOSPDDCEMFORGX-VERVWZFWSA-N 460.299 4.510 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(I)c[nH]1 587864550 LPDKCKXNKAIGCD-UHFFFAOYSA-N 475.208 4.589 0 1 JJAF CCCn1nc(C)c2c(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc(-c3cnn(C)c3C)nc21 587876391 SBSOTGHVTJENGK-UHFFFAOYSA-N 471.496 4.655 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c(F)ccc(Br)c2F)N1 962707372 PRJVCHCNXCAVAX-SWLSCSKDSA-N 454.164 4.574 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](C)(c1cc(C(C)=O)c(C)nc1C)N2C(=O)OC(C)(C)C 962711904 QXVUVBRSTDYQLZ-VSGBNLITSA-N 496.579 4.955 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](Cc2ccc(Br)cc2)N1 962928365 YBHLKFKEYVQEPW-VXKWHMMOSA-N 454.320 4.830 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)[C@H](c1ccccc1)S(=O)(=O)[C@@H]2c1ccccc1 962961604 XPJQZOQTRDFWAC-PUEVHHCJSA-N 470.594 4.768 0 1 JJAF Cc1sc2c(c1C)CCN[C@@H]2c1ccc(-c2cnc3ccc(NC4CCOCC4)nn23)cc1 963015444 BHBCIVPZTQFGHB-RUZDIDTESA-N 459.619 4.901 0 1 JJAF Cn1cc(C(=O)c2c(F)cccc2F)cc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963200080 XQFBGKSHFZLHJW-XLIONFOSSA-N 498.835 4.895 0 1 JJAF CC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3cc(CN4CC(O)C4)c4ccccc4n3)sc12 1772584177 UZNJUPZTWSTKQH-UHFFFAOYSA-N 487.581 4.592 0 1 JJAF COc1cc(C2CCCCC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772616452 HFQSXJZFXBGMJZ-UHFFFAOYSA-N 497.548 4.975 0 1 JJAF COc1cc(Nc2ncnc3c(NC(=O)Nc4ccc5c(c4)OCCO5)cccc23)cc(OC)c1 1772651479 RRJIDINSMMFMGF-UHFFFAOYSA-N 473.489 4.806 0 1 JJAF O=c1c(-c2ccc(O)cc2)c(N=c2cncc[nH]2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12 1857619033 LKWWKZZRCIPMGV-UHFFFAOYSA-N 476.540 4.975 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)Nc1ccccc1F)CC2 1857768736 PQJRHYDDSDMNJE-IBGZPJMESA-N 494.519 4.696 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2C(=O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356677600 GCJBMFXMOKDMRI-FQDAMLFASA-N 488.709 4.645 0 1 JJAF CC(=O)c1ccc(NC(=O)OC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccco3)nc(C)n2)cc1 2356870450 XRIMXBPZNAFYHA-BAGYTPMASA-N 460.534 4.674 0 1 JJAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]21 253986499 KFOFGJJUXVSXPN-NXXSPTCGSA-N 499.320 4.933 0 3 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](OC(=O)c1ccncc1)CC2 1652553 CWATZKGHUVXYMO-HXUWFJFHSA-N 479.554 4.701 0 1 JJAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCCc3ccc(F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2108539 OROMNTBRNLQQRD-GDLZYMKVSA-N 496.542 4.520 0 1 JJAF biogenic CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cccc(OCC)c2)cc1 4053058 SNGLDLWSWZXOGL-AHKZPQOWSA-N 458.558 4.935 0 1 JJAF COc1cccc(OC)c1C(=O)NCCS[C@H]1c2ccccc2COc2ccc(C(=O)O)cc21 13727003 CPOIWFNYSDMQMF-DEOSSOPVSA-N 479.554 4.547 0 1 JJAF COc1ccc([C@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@@H](O)C[C@@H](O)CC(=O)O)cc1 13824676 IEMSSGCNYIGNPI-KHVXQDHOSA-N 482.548 4.597 0 1 JJAF CC[C@@H](C)C(=O)c1c(O)c(C)c(OC)c(Cc2c(O)c(C)c(O)c3c2OC(C)(C)CC3=O)c1O 14585761 QCAMMMGIRUNLNF-LLVKDONJSA-N 472.534 4.698 0 1 JJAF biogenic O=[S@@]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 26267503 QFAOUVIEXOWBQC-XIZGUHLZSA-N 479.598 4.945 0 1 JJAF COc1cc(Cl)cc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 26485683 BOXMLADZYBZPKU-NREPNLDQSA-N 488.072 4.889 0 1 JJAF Cc1c(Cl)c2c(c(O)c1C=O)C[C@H](C[C@@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 27405660 DUOHSAGAPUNSAI-HOBGZHHTSA-N 479.013 4.983 0 1 JJAF CCCOC(=O)N1CCc2cc(OCc3ccccc3)ccc2[C@@H]1C(=O)NCCN(C(C)C)C(C)C 28336345 LDAHRLPJGZQQGY-HHHXNRCGSA-N 495.664 4.946 0 1 JJAF CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@H]2NCC[C@H]2c2ccc(Cl)cc2)CC1 29040993 YKILTYSZLRDQRW-RSEQLOHWSA-N 489.491 4.834 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@@H]3C=C[C@@H](CCC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487371 QAMZVCDYTWQOKZ-JWXAJFOWSA-N 495.583 4.541 0 1 JJAF O=C1c2ccccc2C(=O)N1CCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 40567533 METKVLQDOPZAIZ-WJOKGBTCSA-N 488.543 4.857 0 1 JJAF O=C(CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1)C1CCCCC1 43059410 ZSXDQAFGVWJQSZ-UHFFFAOYSA-N 465.985 4.772 0 1 JJAF CS(=O)(=O)N1CCC[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1 43119352 NJFKMVKAUCLNDA-NRFANRHFSA-N 452.511 4.653 0 1 JJAF CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1 49808515 BJJGHIOXERFROQ-NRFANRHFSA-N 470.616 4.753 0 1 JJAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCC3CCCCC3)c2cc1OC 82119570 YOBHCYRZTJCBCQ-FQEVSTJZSA-N 470.614 4.950 0 1 JJAF CC(C)[C@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206305 IHWVOZOSIHJRGQ-LJQANCHMSA-N 477.367 4.566 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 82214257 PPXOTXIPEIAJKO-QRKNVMRTSA-N 478.633 4.761 0 1 JJAF CCCCn1cccc1[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84614630 OZTWMDNDVXNOEH-QFIPXVFZSA-N 466.525 4.912 0 1 JJAF O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1 84633320 XNZMJVDLEUCILY-KNTRCKAVSA-N 462.981 4.809 0 1 JJAF CN(C)C(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84687320 YFLJSPRTWZOJBQ-GOSISDBHSA-N 467.462 4.866 0 1 JJAF COc1cccc(-c2cc3nc(-c4ccccc4)c(C)c(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 95570852 ODEPLVAVNUNPMP-UHFFFAOYSA-N 493.567 4.936 0 1 JJAF COc1cccc(NC(=S)N2CCC[C@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1 95596568 MQYQEFFJEBOHGM-NRFANRHFSA-N 482.581 4.543 0 1 JJAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCF 100742381 DNRUKMHRMHWNMH-MKXGPGLRSA-N 459.343 4.539 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(c4cccc(C(F)(F)F)c4)C[C@@H]3C2)n1C 101638829 MHPHRNFSAZNRAT-GCJKJVERSA-N 477.556 4.943 0 1 JJAF Cc1nc2cc(Cl)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(Cl)cc2s1 103248852 UYGYHVFKXCMHAI-UHFFFAOYSA-N 464.359 4.576 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCCC(C)(C)OC)CC2 144075580 LSKHOVMCJMXIJL-UHFFFAOYSA-N 473.541 4.828 0 1 JJAF CCCc1ncc(Cc2cnc3ccc(OP(=O)(O)O)cc3c2)c2cc(OC)c(OC)cc12 145105063 IOCADWVYQOGQQN-UHFFFAOYSA-N 468.446 4.815 0 1 JJAF CC(C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3)n2)CC1 145860810 CYIHFXFWPCSXOH-UHFFFAOYSA-N 469.593 4.633 0 1 JJAF O=C(N[C@@H]1CCCCN(CCCc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205036072 JBGVLSLGMIGHKJ-XMMPIXPASA-N 453.590 4.842 0 1 JJAF CNS(=O)(=O)c1ccc(N2[C@@H](C)CC[C@H]2C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 205072959 BIAVCXZCQOKVLE-IYBDPMFKSA-N 487.029 4.903 0 1 JJAF Cc1cc(OC(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 205732126 TWIGTYPIVYUKQQ-UHFFFAOYSA-N 471.482 4.681 0 1 JJAF C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1 207731177 FMPWXIMFOHUBCH-NRFANRHFSA-N 491.038 4.822 0 1 JJAF Cn1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1 226017805 XLLATHNCWICDAZ-XZOQPEGZSA-N 469.545 4.627 0 1 JJAF Cc1ccc(-n2cc(CC(=O)O)c3ccc(Cc4ccccc4)nc32)c(Cn2c(C)nnc2C)c1 299828308 QSQCUKNMDYDIFJ-UHFFFAOYSA-N 465.557 4.808 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299875918 DTCMLPQCSXICLL-UCSKPWFDSA-N 460.574 4.854 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(Cl)ccnc5[nH]4)c3c2)cc1 586951450 VFTXHGJXYSFFJU-UHFFFAOYSA-N 495.948 4.732 0 1 JJAF FC(F)(F)Oc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1Br 586966338 BSUCWFUBBXKQRC-UHFFFAOYSA-N 472.246 4.961 0 1 JJAF N[C@@H](N=O)c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587153256 OTFILMXLOROSPI-NRFANRHFSA-N 459.510 4.966 0 1 JJAF N=c1[nH]c2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc-2c(Cl)[nH]1 587221803 IQXNPRBBVHXKOD-NRFANRHFSA-N 496.958 4.999 0 1 JJAF CC(C)(C)OC(=O)NC1(c2nc3c(Br)ccc(Br)c3[nH]2)CCC(O)CC1 587233711 AROKHURDHNHCBE-UHFFFAOYSA-N 489.208 4.743 0 1 JJAF CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587323669 MABHISGGEIURJN-URXFXBBRSA-N 482.305 4.915 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349347 PNZGBZNCQOFZJL-LBNVMWSVSA-N 476.500 4.925 0 1 JJAF COC(=O)c1sccc1O[C@H](C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587373171 HHORNJYDNBHJRY-AZOXFKBISA-N 456.491 4.965 0 1 JJAF CN(C)/C=C/c1nc(O)c(Br)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542173 XLPMFDDYENRKHB-ZBLYNMNXSA-N 497.345 4.665 0 1 JJAF Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612833 WWCQDTNSQNEJMJ-RBJSKKJNSA-N 466.445 4.562 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3nc(O)cc(-c4ccccc4)n3)c(=O)c3ccccc23)c(O)c1 587664631 GEDJIFZPVFBHAX-UHFFFAOYSA-N 479.540 4.767 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)O)cc3Cl)c(=O)c3ccccc23)c(O)c1 587669830 KSBFTMHHKYFNGV-UHFFFAOYSA-N 499.976 4.505 0 1 JJAF CCOc1cccc(C(=O)n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)c1 587671335 NFKNVOSVGHHGBW-UHFFFAOYSA-N 458.514 4.948 0 1 JJAF COCOc1cccc([C@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587770482 AGBNUAQPZNRLEP-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1ccncc1 653739007 KFMWSHDUFMIMRO-GHTZIAJQSA-N 488.583 4.589 0 1 JJAF CN(CCO)c1ccc2cc([C@]3(C)NC4(CC4)Cc4ccc(Br)cc43)ccc2c1 961321823 KMQGTQUFRQVJHG-DEOSSOPVSA-N 451.408 4.973 0 1 JJAF C[C@@]1(c2cnc(Nc3ccc(Cl)cn3)s2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962732081 WLICTMYSJHWBOG-AUUYWEPGSA-N 452.889 4.844 0 1 JJAF COc1cccc([C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1 963733900 ZBPQYTJPCRTBJQ-LJAQVGFWSA-N 484.552 4.725 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CN1CCOCC1)c1ccccc1C 963903550 AIPJIUANHYGHGZ-BTYSJIOQSA-N 494.632 4.516 0 1 JJAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(-c4ccccc4O)nc3)[nH]2)CC1 1857576253 VSMMUEWROAQZNS-IYARVYRRSA-N 484.608 4.556 0 1 JJAF COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)Nc5cccc(Cl)c5)c4F)nn3)cc12 1857588053 JZXBVXNVBPKJRB-UHFFFAOYSA-N 496.865 4.790 0 1 JJAF COc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1 1857628609 JYLWYJBGEMXKRM-XMMPIXPASA-N 488.531 4.590 0 1 JJAF O=C(c1ccc(-n2cccn2)nc1)N1CCC(N(Cc2ccccc2)Cc2ccc(F)c(F)c2)CC1 1857758224 OGNCCKWGKLHBFR-UHFFFAOYSA-N 487.554 4.853 0 1 JJAF CC(C)C[C@@H]1CCC[C@H]([C@H](c2ccc(C=O)cc2)[C@@H]2C[C@H]([C@@H]3CC[C@H]4[C@H](CC[C@H]4O)N3)[C@@]3(O)C[N@@]23)C1 2356370571 RERYVZFEFHZODT-YYKKMCBESA-N 494.720 4.719 0 1 JJAF CC1=CC[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]2O)O[C@H]1C 2356703589 KVOZEAQGUZJOOD-YHUOZDKYSA-N 487.681 4.610 0 1 JJAF CCOC(=O)c1c(NC(=O)C2=CC3=N[C@H](c4ccccc4)C[C@H](C(F)(F)F)N3N2)sc(C)c1C 104013446 ITPPQQSEBWURCP-DOTOQJQBSA-N 492.523 4.659 0 3 JJAF COc1ccc(CCNC(=O)c2c(N)[nH]c(C(=O)c3ccccc3)c2-c2ccc(N(C)C)cc2)cc1 205703560 WFXITBYOIVHLIF-UHFFFAOYSA-N 482.584 4.542 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 770935 UTXFJHSFSMNNIU-SQHAQQRYSA-N 474.557 4.553 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)ccc1OC 772745 NTUZXYPUERASTF-VWNXMTODSA-N 468.937 4.791 0 1 JJAF Cc1nc2ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N3CCC(Cc4ccccc4)CC3)cc2s1 9610882 LAZNSWMFHWHMGU-XMMPIXPASA-N 499.702 4.779 0 1 JJAF O=C(O)CCC[C@H](c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 13733226 HQAGYVZFEKMBFE-HSZRJFAPSA-N 472.994 4.643 0 1 JJAF CC(C)c1nc2cc(C(C)(C)C)nn2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13889356 VYQUZTPRSGOLAH-MMKWGKFASA-N 469.557 4.556 0 1 JJAF C/C(=C\C(=O)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccnc1 27656042 YJWMVWJVYKUKGL-WJTDDFOZSA-N 468.645 4.789 0 1 JJAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCN(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28014971 NCQUWTDBGOGFJG-NFTIOCSWSA-N 453.689 4.642 0 1 JJAF CCC[C@H](Oc1cc(C)ccc1Cl)[C@@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28355902 AZPDSENEWXRPQS-GOTSBHOMSA-N 458.002 4.537 0 1 JJAF CCOc1ccc(Cc2nc3cc(NC/C=C\C(=O)OC)ccc3n2CCN(CC)CC)cc1 31904988 GPXNTZOSFUIRMY-HJWRWDBZSA-N 464.610 4.509 0 1 JJAF CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(-c4ccncc4)c2)n3C)ccn1 40409079 NELAFYWTTAJIPE-UHFFFAOYSA-N 450.502 4.926 0 1 JJAF 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469.929 4.594 0 1 JJAF CCCC[C@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cc(OC)ccc2OC)cs1 82193915 VVDQHSFDRQMIRJ-UWJYYQICSA-N 485.654 4.906 0 1 JJAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cccnc1Oc1ccccc1 82198995 JSOIGPBFCNLJQV-ILBGXUMGSA-N 497.636 4.597 0 1 JJAF O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1COc2ccccc2O1 84688443 BWFZGIBIURUSPH-NRFANRHFSA-N 477.318 4.914 0 1 JJAF COc1cccc(-n2c(SCC(=O)Nc3ccccc3)nc3c4ccccc4nc-3c2O)c1 100705596 ASFNKURSPOAQKK-UHFFFAOYSA-N 456.527 4.970 0 1 JJAF C[C@@H](C[C@H]1CO[C@H](c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 101604509 ZBXMGXVFDUNSIB-WVZRZZCNSA-N 497.464 4.851 0 1 JJAF CC(=O)OC[C@]12C[C@@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C 137795718 IDQDRQKBUHBSKB-CZCDNVKTSA-N 476.698 4.874 0 1 JJAF COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 169695611 WUTNHXSNUCPUJD-PKTZIBPZSA-N 492.597 4.642 0 1 JJAF 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461.499 4.743 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]12C=CN(C1CC1)C(=O)[C@H]2Cc1ccc(F)cc1 962374170 OKQMTFILPNRRGI-SQHAQQRYSA-N 461.606 4.857 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1coc(-c2cccc(Cl)c2)n1 963151468 WQMZPOUDSZBPFK-HOTGVXAUSA-N 461.927 4.787 0 1 JJAF Cc1nn(C)c2nc(Cl)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cc12 963452817 ZRDMMTFOBLSAIA-JTHBVZDNSA-N 499.958 4.653 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCc1ccccn1)CC3 1857628132 SOWNVXKHEAQJDS-HXUWFJFHSA-N 452.583 4.702 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 2356393138 BKPNMUHLOXZELU-WGGXIVCBSA-N 492.653 4.590 0 1 JJAF COc1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)CC[C@@H](O)C(C)(C)OC)c3O)O2)ccc1O 2356533520 IPSAJBVTBHIOPK-ZJSXRUAMSA-N 486.561 4.573 0 1 JJAF O=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2O)cc1 2356846944 OSASYAPWYOFJBK-LOSJGSFVSA-N 484.570 4.546 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)c(C)c2c1 12725806 KXYZOHAIRIKBJZ-UHFFFAOYSA-N 460.496 4.961 0 3 JJAF CC[C@@H]1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O 72138124 QYPXIWTYOGJWTC-FQEVSTJZSA-N 478.394 4.539 0 3 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 769034 NPJJNJKENVXXLT-AHWVRZQESA-N 494.975 4.817 0 1 JJAF C[C@@]12C(=O)N(c3ccccc3C(=O)Nc3ccc(F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2111571 UVZKXPBWEWSGTG-HHHXNRCGSA-N 468.488 4.799 0 1 JJAF biogenic C[C@@H](C[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O 3786602 TUTKIOIDWNRCDP-RBUKOAKNSA-N 467.031 4.934 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccccc2)ccc1OC 4155037 WRDAOGYOBCFLQG-IXCJQBJRSA-N 488.584 4.943 0 1 JJAF O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)cc3)C2=O)cc1 13440313 ODJAYWSGCZNBHK-UHFFFAOYSA-N 486.952 4.941 0 1 JJAF O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3)ccc1-2 13557226 LJBYBNLKTJQOOD-UHFFFAOYSA-N 488.632 4.527 0 1 JJAF NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12 13604966 IFTLFEAARDEHJJ-UHFFFAOYSA-N 454.574 4.810 0 1 JJAF in-vitro COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC 28107961 HYHBOCVMHLENOI-NQIIRXRSSA-N 493.629 4.783 0 1 JJAF CC(=O)N(Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)Cc1nc(-c2ccccc2)oc1C 40917331 QWVMMWLVLYZWJO-VWLOTQADSA-N 457.530 4.869 0 1 JJAF CN(CC1(O)CCCCC1)C(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 43015548 RQQIFDGCFKRDKP-UHFFFAOYSA-N 492.586 4.797 0 1 JJAF C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1 43201476 OXTDGTVIBFENNG-DAFODLJHSA-N 473.577 4.612 0 1 JJAF Cc1c(Br)cccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 59284362 BCMPDRJPOMNHAH-UHFFFAOYSA-N 475.692 4.919 0 1 JJAF O=C(CCc1ccccc1)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br 95561968 RQFQXOMCCZAIFX-UHFFFAOYSA-N 472.362 4.673 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1cccc(F)c1 95600804 ZIZYGTWNPVBARE-KERYWQKISA-N 490.619 4.983 0 1 JJAF Cc1cc(C)n(-c2ccccc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)n1 96173153 AUAMYQVLPQXWEY-UHFFFAOYSA-N 480.616 4.842 0 1 JJAF C=C(Br)C(=O)Nc1cccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)c1 96905887 JCHDIEJMCJQQES-YVLHZVERSA-N 461.312 4.909 0 1 JJAF CCN(CC)C(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(NC(=O)[C@@H]3CCOC3)cc2F)CC1 103227738 PIERBKCRZATOBV-GJZUVCINSA-N 481.612 4.669 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1/C=C1\NCCc2cc(O)c(OC)cc21 104359142 HGKUIFWBUIVOMP-ZSIGNCLISA-N 464.606 4.550 0 1 JJAF Cc1c(S(=O)(=O)Nc2cccc(C(=O)OC[C@H]3CCOC3)c2)sc2ccc(Cl)cc12 114592939 SDTHLKRTGUZOBQ-AWEZNQCLSA-N 465.980 4.857 0 1 JJAF COc1ccc(NC(=O)[C@@H](CC(=O)c2ccc(C(C)C)cc2C(C)C)N2CCN(C)CC2)cc1OC 169333801 DKPJEMUZJBYUEB-RUZDIDTESA-N 495.664 4.778 0 1 JJAF COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(F)cc2)c1OC 169341949 QZXKBBSHFKPUMV-DHZHZOJOSA-N 495.503 4.752 0 1 JJAF CCCc1cc2c(n1Cc1ccco1)[C@@H](C)[C@@H]1CN(C(=O)c3ccccc3)[C@@](C)(C(=O)OC)[C@@H]21 169363161 WFXBEVMUNKOKLH-OCSZBAHQSA-N 460.574 4.987 0 1 JJAF C=CC(=O)N1CCC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1 201598655 HJFHMUHQXSZHLA-ZDUSSCGKSA-N 474.895 4.869 0 1 JJAF COc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)ccc1Cl 299821864 MTCUMONBUKWVQR-MHZLTWQESA-N 476.960 4.949 0 1 JJAF CCOC(=O)Cc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 586967798 FIOMREGCCARQPC-IRXDYDNUSA-N 491.617 4.518 0 1 JJAF N[C@H](N=O)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2c1 586983847 JUJZIMSICFOVHR-LJQANCHMSA-N 450.296 4.968 0 1 JJAF CC(C)(C)OC(=O)NC[C@]1(CCCCC2OCCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587509447 CVWGMOCEKNWAGI-SANMLTNESA-N 459.583 4.727 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@H]1C[C@H]2CN1C(=O)OCc1ccccc1 587589131 UDSFSUGCHJRBDJ-DQRRLNMJSA-N 457.482 4.524 0 1 JJAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCCN1CCCCC1 587590929 DMEIHMUXZMLFBR-YWEHKCAJSA-N 475.541 4.968 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN(C)C)c(Br)c2)N1 587681463 XHAUERZVZJREGL-YUNKPMOVSA-N 486.223 4.915 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(F)(F)F)N(C)C=C2Br)N1 587722249 RYNWNRTVFAMRAG-GLEZIHRCSA-N 470.102 4.946 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](N=O)C(=O)Nc2cccnc2)N1 587739528 ALTLUGSLAHJPSE-LMIFWLCCSA-N 483.341 4.535 0 1 JJAF CCCOc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1 587778272 JBUZUMGNNBXYDZ-UHFFFAOYSA-N 451.548 4.752 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 587873385 YGKQZTPMYMEURQ-UHFFFAOYSA-N 468.488 4.535 0 1 JJAF CC[C@@]1(c2c[nH]c(C(=O)NCc3cccs3)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962618156 CZUIDJQUPRSTOK-PUAOIOHZSA-N 453.608 4.553 0 1 JJAF O=C(OCc1ccccc1)N1[C@H]2CCC[C@@H]1C[C@@]1(C2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962774835 YJKULOWTWCRNPG-GFMPLVLUSA-N 472.507 4.881 0 1 JJAF CN(Cc1cccc(Cl)c1)C(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962931887 YXNIVHIPOCAUPV-RPLLCQBOSA-N 494.975 4.701 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]2(c1c(N)sc2c1CCCC2)c1c(C)nn(C)c1C 963257083 GWDWZZZXZXZWOW-DEOSSOPVSA-N 457.043 4.659 0 1 JJAF CC(C)(C)NC(=O)C1(F)CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772604956 PEHJCEOWKAKYOY-UHFFFAOYSA-N 480.506 4.572 0 1 JJAF COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CCC1 1857553055 POHUKMIUKAFPEH-UHFFFAOYSA-N 462.428 4.606 0 1 JJAF CCc1nc(-c2ccc(OC)cc2)n(-c2cncc(C(=O)NCCCCc3ccccc3)c2)n1 1857554097 FPCQTBXIEZEASG-UHFFFAOYSA-N 455.562 4.653 0 1 JJAF COc1ccc(N(Cc2ccncc2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857607546 HRFHLITZBLCNOY-UHFFFAOYSA-N 461.518 4.534 0 1 JJAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1ccccc1)c1ccc(Cl)cc1Cl 198919506 NEQOSWGFANMNIL-VXKWHMMOSA-N 488.415 4.514 0 3 JJAF CC(C)(C)c1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1 768536 QPYNLFXAXZEBOR-DNQXCXABSA-N 460.574 4.693 0 1 JJAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O)c3)[nH]c2c1 3817203 IWFRYFJJWXLLQH-UHFFFAOYSA-N 463.486 4.815 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO 14943600 BSEVHOSLNKPIQM-RPLLCQBOSA-N 486.630 4.737 0 1 JJAF CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1 24971415 XCCSSVMRGIQMGF-LPHOPBHVSA-N 453.967 4.802 0 1 JJAF in-vivo CCC1(CC)C(=O)N([C@@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@@H]1Sc1nc2ccccc2o1 28462447 ZGHYQHQLELXGJM-TZIWHRDSSA-N 465.531 4.713 0 1 JJAF O=C(C1CC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 28530190 GWWSLIWDJZAGKA-UHFFFAOYSA-N 452.942 4.545 0 1 JJAF O=C1C(=O)N(CCc2cccc(Br)c2)c2c(Br)cc(Br)cc21 29058244 PHECJVIUUPDKJL-UHFFFAOYSA-N 487.973 4.746 0 1 JJAF COc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1 29398816 GKZHSLWHRYPKDP-VWLOTQADSA-N 499.611 4.504 0 1 JJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@](CO)(CCCCNCCc1ccccn1)[C@@H]2O 36748731 SLZHLPJOCFLASH-YUCFEETJSA-N 478.677 4.595 0 1 JJAF in-vivo CCCCCN1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 45228900 SOTLNERHSXRFBK-NRFANRHFSA-N 497.583 4.891 0 1 JJAF Cc1noc(C)c1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2 49066866 NGINKMCRRVENRK-UHFFFAOYSA-N 470.529 4.783 0 1 JJAF O=C1C(Cl)=C(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 64649392 QVTANVUQBJUCAO-UHFFFAOYSA-N 471.171 4.793 0 1 JJAF COC(=O)c1ccc(CN2C(=O)[C@]3(CC(C)=C[C@H](C)O3)c3c(Br)cccc32)cc1 66167262 DNLQTVPWURVAKN-WNSKOXEYSA-N 456.336 4.733 0 1 JJAF CC(C)(C)OC(=O)N1CCN(CCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 66259541 PWRSSNXGDGULLF-UHFFFAOYSA-N 498.668 4.708 0 1 JJAF Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)[C@@H]1CCOC1 95590884 LSHNDUJGDHXRIW-MRXNPFEDSA-N 461.349 4.654 0 1 JJAF CO[C@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95898970 REZGKQRSIIUNQT-YZZKKUAISA-N 482.452 4.991 0 1 JJAF O=C([C@@H](c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 103302039 CISLUIONUORHLO-NRFANRHFSA-N 460.887 4.630 0 1 JJAF CCN(C(=O)c1ccc(CNc2ncnc(N3Cc4ccccc4C3)n2)cc1)c1cccc(C)c1 141734625 OXLBMQCGUGQHRJ-UHFFFAOYSA-N 464.573 4.979 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H](C)Cc1ccccn1)CC2 144147867 UBRWOYFZOMFNCD-GOSISDBHSA-N 476.548 4.677 0 1 JJAF O=C(O)CCCCNC(=O)c1nc(-c2cncc(F)c2)c2cc(Oc3ccccc3)ccc2c1O 146739626 VYKDLLJGOJTKDV-UHFFFAOYSA-N 475.476 4.919 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)s1 169695817 BZCSSUZSKULUBX-UIOOFZCWSA-N 491.609 4.983 0 1 JJAF CCOc1cc(F)ccc1-c1nc(Nc2cc(F)cc(C[S@](C)(=O)=NC#N)c2)ncc1F 206899487 SNHLUTGILRDGER-YTTGMZPUSA-N 461.469 4.782 0 1 JJAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3c(C)noc3C)cccc2cn1 207622498 MVJYNWWQPDHRNN-UHFFFAOYSA-N 458.518 4.730 0 1 JJAF COCc1nc2c(C(=O)NCc3cccs3)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1 218685424 WVPAHDPXYZJXRZ-UHFFFAOYSA-N 488.491 4.972 0 1 JJAF CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1 261076546 AZFDKPLHCSQHQI-LUGTWXOSSA-N 470.654 4.865 0 1 JJAF O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261189669 YRIPLGKCIYJQGV-SAIGFBBZSA-N 454.655 4.683 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)nc(Cl)c4[nH]3)CC2)cc1 586954356 BGIBSRBRCNATCS-UHFFFAOYSA-N 453.395 4.956 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc2c1 586998780 ODXOCKXSIAGCQV-IHWYPQMZSA-N 480.112 4.774 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3cc(F)cnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010332 IWAWERXNIHZHBQ-UQIHICMWSA-N 479.937 4.727 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCc3ccccc3Cl)nc1-2 587057585 CAYWGFLLBMBEAI-UHFFFAOYSA-N 498.953 4.924 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3cc(I)ccc3Cl)[nH]c12 587183314 UHYGJZUWEZDILA-UHFFFAOYSA-N 477.483 4.949 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc(N)cc6ccccc56)[nH]c4c3)cc2)CC1 587252226 UARBWZBZWHHTIT-UHFFFAOYSA-N 490.611 4.965 0 1 JJAF CCOC(=O)/C=C1/SCC(=O)N1Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OCC 587360347 MWSZQZUARPFFKG-AFUMVMLFSA-N 474.582 4.879 0 1 JJAF CCOc1cc(Br)c(Br)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1O 587413714 PKOVOAVGXABXCB-GIGQVBGESA-N 484.140 4.813 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cn1ccnc1)c1ccccc1Br 587542909 ZHMBLCBGUIDMBJ-QPPBQGQZSA-N 477.314 4.909 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12C[C@H]1CN(C(=O)OCc3ccccc3)C[C@@H]1C2 587594508 MLWJBGGXGWUKOW-SKPFHBQLSA-N 471.509 4.771 0 1 JJAF CC(C)(C)OC(=O)N1CCC(c2[nH]c3ccc(S(C)(=O)=O)cc3c2C(=O)c2ccccc2)CC1 587651117 KYXFBLVSYHDLJA-UHFFFAOYSA-N 482.602 4.917 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OC 587681080 WCZJYNPJWDZNFJ-XLFHBGCDSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o2)N1 587764029 BMUQEYMQOMTFOD-SZNDQCEHSA-N 494.405 4.862 0 1 JJAF CCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770074 BZVLPCJOQCZMMC-VOIUYBSRSA-N 477.418 4.617 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(OC)c(OC)c4)cc3)nc2c1 587929227 SZKVNQBVCCPTKM-UHFFFAOYSA-N 465.575 4.945 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@@]3(C)c3ccccc3OC)[nH]c2c1 587930102 CRJMJKGTPAUXFI-BVZFJXPGSA-N 463.559 4.826 0 1 JJAF CC(=O)Nc1ccc(-c2ccc3ncc4c(c3c2)n(-c2cccc(C(F)(F)F)c2)c(=O)n4C)cn1 653852903 GLHVGWALQONMQW-UHFFFAOYSA-N 477.446 4.917 0 1 JJAF COc1ccc(C[C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cn1 963007227 CGEDMVGULRLTOV-WXVAWEFUSA-N 489.959 4.835 0 1 JJAF COc1cccc2cc3c(nc12)[C@](C)([C@@H]1C(=O)c2ccccc2N(C2CCCCC2)C1=O)NCC3 963060828 XHDCOYCOVVKFFF-GIGWZHCTSA-N 469.585 4.783 0 1 JJAF Cc1cc(F)ccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12NCCc1c(C(=O)O)cccc12 963128451 AINZQMXXPZJTDC-BKMJKUGQSA-N 454.542 4.598 0 1 JJAF COc1cc2c(cc1OC)[C@](CCCC(=O)O)(c1c(C)cc(C)cc1C)NCC21CCOCC1 963192690 VAWAETCZIMFMMI-MUUNZHRXSA-N 467.606 4.779 0 1 JJAF CC[C@H](C)NC(=O)c1cc([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963904014 MYQJAILHMTWWGY-JTTANEKDSA-N 483.609 4.751 0 1 JJAF COC(=O)C[S@@](=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1 1857619039 MCFIXNPZYPSTED-WAJSEHEASA-N 481.401 4.565 0 1 JJAF COC(C)(C)[C@@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356389829 IFBKHALGBAGBGN-GMAHTHKFSA-N 456.535 4.565 0 1 JJAF CC(=O)O[C@H](CO)COC(=O)[C@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2C=C[C@@]1(C)Cl 2356413350 YAYQHWPBCDRJRG-AWOIOYDJSA-N 455.035 4.886 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CCCC(=O)O)C3=O)C[C@H]1O 2356416767 FVODKJODGUIXTO-KCWPFWIISA-N 471.594 4.740 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](O)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 2356417831 NOYVDDIWMWHGKL-PEGZVOEGSA-N 474.682 4.931 0 1 JJAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 36378286 TYVJHYLGTWFVSW-OFAXGOBFSA-N 480.490 4.780 0 3 JJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2cccc(OC(F)(F)F)c2)O3)cc1 61907438 IOLWQIBYSVTIAH-HSZRJFAPSA-N 471.435 4.938 0 3 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4045111 JERFCRJIUVYZRB-BGVKPSKSSA-N 459.590 4.521 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cc(OC)ccc2OC)c1 4052879 DDHZMUYDJKMREY-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4211785 PBCUYGWSXMXWEN-ARNLJNQMSA-N 464.949 4.680 0 1 JJAF CCc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1 8588822 UUKIQLKZQNARDB-XMMPIXPASA-N 474.586 4.584 0 1 JJAF O=C(O)[C@@H]1Cc2c(ncn2CCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 13446814 BCWOVFVJCYQPCS-MHZLTWQESA-N 479.580 4.686 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@@H]2C(=O)C[C@@H](c3ccoc3)[C@]21C 15062862 ZOJHGLSXOIHSKS-XDNHSOJXSA-N 470.606 4.693 0 1 JJAF biogenic COc1oc(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccc(C)c3)ccc2c1Cl 27634006 PDBGDVCUTIAZDP-QFIPXVFZSA-N 490.943 4.743 0 1 JJAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 45169053 STNHVVWCJBOXPH-SANMLTNESA-N 464.997 4.666 0 1 JJAF CCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(OC)cc2)c1 45194336 KGQUINXFZZZFNU-DFBJGRDBSA-N 460.574 4.714 0 1 JJAF COc1cc(/C=C2\CCCc3c2nc(N)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 72177778 TXVZGCKVTAGEJJ-MHWRWJLKSA-N 493.560 4.654 0 1 JJAF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081293 LMBFNCSFRHAMJH-QHCPKHFHSA-N 463.578 4.670 0 1 JJAF CC[C@@H](C)NC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82144204 IBGJTZOWCLPTNM-OAHLLOKOSA-N 484.984 4.963 0 1 JJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)ncc3c2)ccn1 82149100 MJMXYZOOHICOHP-UHFFFAOYSA-N 450.296 4.683 0 1 JJAF O=C(C[C@@H](c1ccc2ccccc2c1)C(C(=O)O)C(=O)O)c1ccc(I)cc1 95572849 XUXYLJKUDQCOMY-SFHVURJKSA-N 488.277 4.586 0 1 JJAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)c1 95877034 CREOWEDUZDMJSE-IARZGTGTSA-N 474.576 4.566 0 1 JJAF CC(C)(C)c1n[nH]c2c1[C@H](c1ccccc1S(C)(=O)=O)N(c1ccc(-c3ccon3)cc1)C2=O 96177120 YCKZWNVBHPDDDZ-QFIPXVFZSA-N 476.558 4.516 0 1 JJAF CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 96285614 SLBBZSWGKDNDJZ-CPJSRVTESA-N 472.670 4.819 0 1 JJAF CC(C)(C)OC(=O)N[C@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 101164521 ONRLTJITOQYFJI-WQFQCULDSA-N 483.055 4.521 0 1 JJAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2cccc(F)c2)CC1 143610146 ZICUWIUSJHBWSP-MPZYELNSSA-N 491.611 4.721 0 1 JJAF CCCc1ncc(Cc2ccc3cccc(NC(=O)COC(C)=O)c3n2)c2cc(OC)c(OC)cc12 145132753 YPFMAJQMNSJCAS-UHFFFAOYSA-N 487.556 4.845 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 169359538 JUDDTCQAVPIYCO-YZZONZIWSA-N 457.614 4.772 0 1 JJAF S=C1N=C2/C(=C/c3ccc(Br)cc3)CNC[C@@H]2[C@H](c2ccc(Br)cc2)N1 169729957 LUIJCZNEVPXBMB-OZNDBLHSSA-N 491.252 4.885 0 1 JJAF O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(Cl)c1 205064612 OEBMPHNDLCHINH-NRFANRHFSA-N 464.909 4.735 0 1 JJAF Cc1cc(N2C(=O)c3c(c(C4CC4)nn3-c3ccnn3C)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 220242626 FFMRDJNJHCWRIX-HSZRJFAPSA-N 498.978 4.546 0 1 JJAF COc1ccc2c(OC)c3c(nc2c1OC)O[C@H]1[C@@H]3[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12 238763839 ZTSCGHFGGQONGE-RFQYRHQWSA-N 486.524 4.531 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2cccc(Br)c2)cc1 299869679 VCKHCVGNBDETQK-GGAORHGYSA-N 482.403 4.625 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc4c(cc3[nH]2)OCCO4)c1C=O 586968524 SPDHDESKFHJTHG-UHFFFAOYSA-N 454.939 4.646 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(C)cc(Br)c2[nH]1 586983950 DPHKXKOFFVTSQQ-INIZCTEOSA-N 451.162 4.816 0 1 JJAF O=C(NCc1nc2cc(Br)c(Br)cc2[nH]1)c1cc2c(s1)CCC2 587034883 MSANWOLHBXCNSH-UHFFFAOYSA-N 455.175 4.568 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Br)cc(Cl)c4[nH]3)cc12 587038940 VHIUGPQUBBKLCF-QMMMGPOBSA-N 452.765 4.726 0 1 JJAF CCOc1cc(/C=C\c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1OC(F)F 587130276 KKJSRFQFABZVHU-LUAWRHEFSA-N 453.449 4.793 0 1 JJAF COc1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)c1 587539099 HOUDMMFVBNYZIA-DENIHFKCSA-N 457.276 4.875 0 1 JJAF CN(C)/C=C\[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557457 RWAKPRALSVHWMF-KVUINNJHSA-N 453.441 4.926 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(N2C(=O)c3ccccc3C2=O)c1 587583284 RFFWCLJPMZDDCO-BVAGGSTKSA-N 463.445 4.896 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588058 RORKAHOGBJASLK-PXDATVDWSA-N 473.437 4.669 0 1 JJAF COc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1OC(C)C 587655673 DZGDFIWUMDNMQK-UHFFFAOYSA-N 450.441 4.826 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1C 587752774 FOMAZNYYJDTODS-OYLFLEFRSA-N 489.385 4.575 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cc1 587839590 HSVVBXAOMADQAY-NYHFZMIOSA-N 477.399 4.733 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849884 WUYLQPPKYLRLMX-FKIZINRSSA-N 454.361 4.642 0 1 JJAF Cc1cc(C)cc([C@]2(/C=C3\NC(=O)CS3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587858471 QWFOZSAOSORCPA-RCJFDYKOSA-N 461.400 4.687 0 1 JJAF O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1 653738270 ZLBYZWDWAHDAEK-UHFFFAOYSA-N 488.394 4.668 0 1 JJAF C[C@]1(c2ccc(-n3cccn3)c(Br)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662697 IYCYEFFAGFXEJB-LOSJGSFVSA-N 491.389 4.545 0 1 JJAF CCCc1ccc([C@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962697846 BLWGJSOHSMVLRL-KNQAVFIVSA-N 453.432 4.504 0 1 JJAF CCOC(=O)[C@H](Oc1ccc(OC)cc1)[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957899 PXAHRNWPBIWRDP-LADGPHEKSA-N 493.522 4.591 0 1 JJAF COCc1cc(O)nc(SC[C@]2(c3ccccc3F)c3ccc(F)cc3C[C@@H]3CCCN32)n1 963093954 BLZNFLZBFDAALS-UQBPGWFLSA-N 469.557 4.663 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)Cc1cc(F)ccc1Br 963133725 CCGNUPFVZJPXGS-MGPUTAFESA-N 485.375 4.749 0 1 JJAF C[C@@H](c1cc2cc(-c3ccc(F)cc3)cnc2cc1F)n1nnc2ncc(-c3cnn(C)c3)nc21 1772570541 PEQGHOBVSNOGDI-AWEZNQCLSA-N 468.471 4.725 0 1 JJAF COC[C@H](NC(=O)Nc1cc2[nH]nc(N(CC3CCC3)CC3CCC3)c2cn1)c1ccccc1 1772615268 JUVJZNXHCFJARR-QHCPKHFHSA-N 462.598 4.874 0 1 JJAF CCCS[C@@H]1C[C@@H](c2ccc(OCC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857564641 PAYWSKAQCPRHIB-XPWALMASSA-N 477.648 4.742 0 1 JJAF COc1cc2c(cc1OC)[C@@H](COc1ccccn1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 1911573903 GNQCCQMXUYYVKS-HXUWFJFHSA-N 472.463 4.936 0 1 JJAF CCCCCCNCOc1ccc(CC[C@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC 2356422528 OSOHCXIXWFSDIO-DEOSSOPVSA-N 487.637 4.801 0 1 JJAF O=C(Nc1ccc(F)c(Cl)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205215775 FSRDUUDWYWRJDL-UHFFFAOYSA-N 482.821 4.602 0 3 JJAF O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13740638 HJVOZXMMJRZKQU-KRWDZBQOSA-N 455.358 4.869 0 1 JJAF Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1 13805063 OXWCQAJYVSZJIP-UHFFFAOYSA-N 483.572 4.730 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccc(F)cc1 15955146 OIUAOKMNIKBWRW-BVAGGSTKSA-N 473.935 4.846 0 1 JJAF biogenic CCN(Cc1ccc(-c2ccccc2-n2ncnn2)cc1)c1nc2nc3ccccc3n2s1 27557565 FNOIPVXFCGWFRW-UHFFFAOYSA-N 452.547 4.613 0 1 JJAF CS(=O)(=O)Oc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)CN2c2ccc(F)cc2)cc1 28525719 JFVBLMIWBGQTFS-PNTFMKQHSA-N 473.541 4.995 0 1 JJAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2C)=NN1 28771858 HMKISPXUHKFQNY-UHFFFAOYSA-N 460.404 4.713 0 1 JJAF CC(C)N1CCN([C@@H]2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1 28880823 BEXPSWDCLXOHKK-HSZRJFAPSA-N 452.986 4.982 0 1 JJAF CCCCOc1cc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60327081 LEBSKWHJIWIROM-AWEZNQCLSA-N 490.519 4.815 0 1 JJAF COC(=O)c1ccc(CN2C(=O)[C@@]3(OCCC=C[C@H]3C)c3c(Br)cccc32)cc1 66124206 RNWANAAWIQUPGU-CMJOXMDJSA-N 456.336 4.590 0 1 JJAF COCc1cc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)ccc1-c1ccccc1C 68207819 CQZADBHFONEDBA-UHFFFAOYSA-N 469.541 4.968 0 1 JJAF CC[C@@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cccc(C)c1 82146505 QUFLULYJJWBFND-LJQANCHMSA-N 462.594 4.676 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21 95585808 STBZVBNQAGOWPH-YTMVLYRLSA-N 469.629 4.509 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccnc3[nH]ccc23)C1 114100657 GDSKANCFTXRYON-OAQYLSRUSA-N 497.039 4.884 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OC(F)F 169695734 CQGTYPCRESGDRZ-FGZHOGPDSA-N 468.456 4.831 0 1 JJAF c1ccc(CCN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cc1 223668243 LQFQETHWPALLJY-UHFFFAOYSA-N 455.631 4.997 0 1 JJAF C[C@@]1(O)CCN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncs2)C1 224364080 ASJKGWWJOVNJKU-OAQYLSRUSA-N 463.481 4.922 0 1 JJAF O[C@@H]1C[C@H](c2ccccc2)[C@]2(c3ccc(Cl)cc3)Oc3cc(OCCN4CCCC4)ccc3[C@]12O 299870032 IYXXUYJWTYTGDM-RXIOLPMVSA-N 492.015 4.839 0 1 JJAF in-vivo CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Cl)cc(Br)c4[nH]3)c2)o1 586923434 LJNGMKYTWCLIQP-UHFFFAOYSA-N 481.759 4.565 0 1 JJAF O=C1c2ccccc2-c2cc([C@@H]3CN(C(=O)OCc4ccccc4)CCO3)nc3ccc(O)c1c23 586987811 GXVOIHRLPVAXNP-DEOSSOPVSA-N 466.493 4.862 0 1 JJAF COc1cc(-c2nc3ccc(CCO)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995338 KMVICVBENYZSAU-UHFFFAOYSA-N 496.361 4.553 0 1 JJAF Cc1c(Br)cnc2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc12 586999585 BRDIINOTUAFPAJ-NSCUHMNNSA-N 451.118 4.733 0 1 JJAF O=C(O)[C@H]1[C@H](c2nc3cccc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012779 ZILCCELLWLSXGU-CHFCKMNRSA-N 476.958 4.898 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5cc6c(s5)CCC6)nc4c3)cc2)CC1 587036848 OGZWFKGHNNEYSS-UHFFFAOYSA-N 485.657 4.822 0 1 JJAF CC(C)COc1cc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2cc1Br 587194650 WUYASVYHVGZLPE-OAHLLOKOSA-N 469.424 4.878 0 1 JJAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587232534 YTBPQSKNDOYNNH-ROUUACIJSA-N 486.410 4.941 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587419833 UKJRHTNSOBDLEZ-YADARESESA-N 465.299 4.847 0 1 JJAF CCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587538386 AGSLOZVHVZKBJE-YKSBVNFPSA-N 480.314 4.768 0 1 JJAF COc1cc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587681838 YBEXYTAHLKECIN-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF CCn1ncc(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587703302 GJPWCQIELJJJEP-MLCYQJTMSA-N 462.285 4.678 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3cc(-n4cccn4)ncn3)cc2)N1 587762702 ZOATWQFQVCVSKZ-PSLXWICFSA-N 480.341 4.980 0 1 JJAF CCCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(OC)ccc21 587773085 IYABDQUYHFDXKP-ZAMGYDSWSA-N 475.358 4.573 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587798474 OMPZLRFWCNMYAC-LZYRLJCRSA-N 474.370 4.644 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CC(C)(C)O2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587834783 SUVISSDRRPUSRK-AMXDTQDGSA-N 450.348 4.944 0 1 JJAF COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1SCC(=O)O 587847452 UBJLCPFEWUJEBK-BIBXISHDSA-N 454.361 4.571 0 1 JJAF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587847987 VSZSRBBLVGNRMB-WSVYEEACSA-N 462.388 4.873 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)Cc4ccc(OC)c(OC)c4)[nH]c3c2)cc1 587925228 CWNLZOKIZNSKRJ-MRXNPFEDSA-N 481.574 4.736 0 1 JJAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)c1O 587938449 XIPRCJYZFRKTPI-QHCPKHFHSA-N 473.481 4.777 0 1 JJAF CCOc1cccc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1OCc1cscn1 962621547 ABWUNJVHPRFDOM-OXQOHEQNSA-N 494.491 4.708 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)c2ccsc2CCN1Cc1ccco1)c1ccccc1C 962712933 WNTBJQHCTBUKNW-SANMLTNESA-N 464.587 4.852 0 1 JJAF CC(C)(C)OC(=O)NCc1ccc([C@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962909354 WWFPSYXYASPZKB-SVEHJYQDSA-N 490.575 4.936 0 1 JJAF COc1cccc2cc3c(nc12)[C@@]1(C=C2[C@@H](O)C[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]2(C)CC1)NCC3 963058070 QFNAEKARVRLXBG-KKHJUXMSSA-N 488.672 4.879 0 1 JJAF Cc1ccc2[nH]c(C(=O)O)c([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2c1 963186958 LPBCDVQJUNWVOS-DYVFJYSZSA-N 452.816 4.535 0 1 JJAF C[C@]1(c2cccc3sc(N)nc23)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963444997 HEEBTPSQYKIURK-DCFHFQCYSA-N 482.565 4.775 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3cccc(Br)n3)CC1)C2 1205969385 QSLYRRWEPSEYKU-QGZVFWFLSA-N 459.384 4.519 0 1 JJAF O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccc(O)c(Br)c1 1857596677 SZTPFACLHBXGIV-UHFFFAOYSA-N 461.319 4.785 0 1 JJAF CCCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)s1 1911580082 FFWVSTLMNIFZCN-UHFFFAOYSA-N 450.593 4.778 0 1 JJAF CO[C@H](CC[C@H](C)[C@@H]1OC2=C(C3=CC(=O)O[C@]3(C)CC2(C)C)[C@@H](O)[C@@H]1C)c1cccc(O)c1 2356858281 SYIAQOXXOMCBRL-ACSFGKGLSA-N 456.579 4.818 0 1 JJAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 3978231 WJHQHAFOOMOTBJ-ITJQBAGLSA-N 484.589 4.727 0 3 JJAF in-vitro Cc1csc(N2CCC[C@H]2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCOCCO)n1 12489980 BLQHTSLVRHHBKN-FQEVSTJZSA-N 490.073 4.795 0 3 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)[C@@H](O)C[C@]34C[C@@H](OC4=O)[C@]21C 72134120 MINFCKXAWKNBAP-KYVJXERVSA-N 486.693 4.628 0 3 JJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)c(OC)c1OC 774628 FWALZEGVJPRMSU-KSSFIOAISA-N 488.968 4.825 0 1 JJAF COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492267 JIOAINKVFMLRNB-QHCPKHFHSA-N 465.594 4.560 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOc1ccccc1 4208449 ZPRSBNDZAYXUGH-UPVQGACJSA-N 450.922 4.636 0 1 JJAF COC(=O)/C=C/c1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C 13494057 RCHSMTZHHXOMAE-MDZDMXLPSA-N 457.317 4.960 0 1 JJAF O=C(NCCc1ccc(Cl)cc1)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15968888 WYFBZERDXFAQEX-NOZRDPDXSA-N 455.945 4.650 0 1 JJAF biogenic CCCCc1nc(CC(=O)OC)c(Cl)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 28761465 AWNHQIPGBLQOCP-UHFFFAOYSA-N 483.952 4.593 0 1 JJAF COc1cc(N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1 28899195 ITQZUNFIHYDKTA-UHFFFAOYSA-N 487.556 4.935 0 1 JJAF CN(C(=O)C(C(=O)N(C)c1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1 28951649 VGGGQXRQSOASGH-UHFFFAOYSA-N 492.579 4.931 0 1 JJAF O=C(CN(CC1CC1)C(=O)Nc1ccc(Cl)cc1)Nc1ccc(-n2ccccc2=O)cc1F 34826043 ZYFBGHVEONCXAB-UHFFFAOYSA-N 468.916 4.513 0 1 JJAF Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2CCCC2)n[nH]1 35922299 DMSPTBNHMQXAQI-UHFFFAOYSA-N 484.402 4.944 0 1 JJAF Cc1cn2c(nc1=O)O[C@@H]1C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 40662067 QGWFVDWBPROXTQ-ZWEKWIFMSA-N 466.537 4.609 0 1 JJAF CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1 40935764 KOGCUICFFHZSOM-UHFFFAOYSA-N 474.392 4.535 0 1 JJAF CCCCc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(F)sc2n1 45364493 NUFFYAAAAYBUAI-UHFFFAOYSA-N 462.978 4.554 0 1 JJAF CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c2ncccc2c1 59029102 ITEQLSGAAAJLOU-UHFFFAOYSA-N 475.699 4.776 0 1 JJAF C[C@@H]1CC[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 66129362 WZARXYOKTSMXLU-VUVCYMEASA-N 477.830 4.647 0 1 JJAF Cc1c(N2CCCC2=O)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21 68248873 QXDUFSHRKIIWIP-UHFFFAOYSA-N 493.558 4.609 0 1 JJAF CCCCNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144226 HPQCBOVBADGEBK-UHFFFAOYSA-N 484.984 4.965 0 1 JJAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3cccc(C(F)(F)F)c3)cs2)CC1 82193513 BLXBXAQKZOGEHE-IBGZPJMESA-N 496.555 4.535 0 1 JJAF Brc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1 84652488 WOAVNWHCIXCOIZ-UHFFFAOYSA-N 452.400 4.928 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)[C@@H]1CC[C@H](C2)N1 113222547 WWBGSJBKKOBYAB-MJGOQNOKSA-N 450.464 4.759 0 1 JJAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)N(C)c2ccccc2)c1OC 116167048 IZQZNPWAJBJLCY-UHFFFAOYSA-N 489.355 4.873 0 1 JJAF Clc1c(Nc2cc(C3CC3)n[nH]2)nc(NCc2cc(-c3ccccc3)no2)nc1N1CCOCC1 117130952 YSSCIUWFTKPXLR-UHFFFAOYSA-N 492.971 4.578 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)O[C@@]1(C)C[C@H]2[C@@H]2[C@@H](C1)c1c(c3ccccc3[nH]c1=O)OC2(C)C 139984125 TWTOZAQFMDPSKK-JJZWPKHFSA-N 468.553 4.980 0 1 JJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(O)c3F)n2)C1 140231204 TYAQQNCZKFJAQL-MJBXVCDLSA-N 456.468 4.750 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)s1 169695818 BZCSSUZSKULUBX-FTJBHMTQSA-N 491.609 4.983 0 1 JJAF CC1=NC(=O)N[C@H](c2ccc(OCCOc3cccc4[nH]c5ccccc5c34)cc2)[C@@H]1C(=O)O 169720019 BZVMWIDZSUXMLN-ISKFKSNPSA-N 457.486 4.705 0 1 JJAF COC1=CC(=O)O[C@]2(/C=C/c3ccccc3)[C@@H](c3cc(OC)cc(=O)o3)[C@@H](c3ccccc3)[C@H]12 238748105 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4.753 0 1 JJAF Cc1cccc(-c2scnc2C(=O)Nc2cnn(CCNc3cnc4ccccc4n3)c2)c1 1772620547 UQWUCSTZOPVOMA-UHFFFAOYSA-N 455.547 4.623 0 1 JJAF COc1ccc2[nH]cc([C@@H]3CC(=O)N(CCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1 1857577051 FYTPHDFJHKEPES-QHCPKHFHSA-N 484.600 4.770 0 1 JJAF Cc1ccc(Cn2nc(C)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)cc1 1857587818 KZMDJGGDFSNZQN-UHFFFAOYSA-N 454.530 4.859 0 1 JJAF O=C(CCc1cccnc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857595106 QOYRMNXZEWOEBP-VWLOTQADSA-N 495.545 4.905 0 1 JJAF CCNCCN(CC)C(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857638216 CPUNKZAVSZZSTI-JGEBFMCHSA-N 468.638 4.985 0 1 JJAF CCCCc1oc(CCc2ccc(O)c(OCCc3cc([C@H](C)CNC[C@H](C)O)c[nH]3)c2)cc1CO 2356381487 OQKJDMXQXQXDDQ-RTWAWAEBSA-N 498.664 4.629 0 1 JJAF COC(=O)[C@](O)(C[C@H](C)CCC=C(C)CCC=C(C)CCCc1ccoc1)[C@@](C)(O)C(=O)OC 2356505588 JKWBGEZEBFVNFX-VYCLJVNGSA-N 478.626 4.910 0 1 JJAF CC(=O)O[C@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2 2356684451 PYGYDHKOAZZNKD-AGFDPHOQSA-N 488.665 4.513 0 1 JJAF Cc1nnc(N2CCC[C@H](C(=O)Nc3cc(F)ccc3F)C2)c2nn(-c3ccccc3)c(C)c12 8594730 HOPNSXHEAQCPEH-KRWDZBQOSA-N 462.504 4.566 0 3 JJAF Cn1c(=O)c2cc(NC(=O)CCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1 61929364 LNEUBFVHGVXWBQ-UHFFFAOYSA-N 453.464 4.978 0 3 JJAF COc1ccc(NC(=O)[C@@H](c2ccncc2)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1 95601250 XEESFZGIBBLULU-AREMUKBSSA-N 462.509 4.695 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCc1ccccc1OC 771552 UEGZIJVDBUTHBW-AHKZPQOWSA-N 474.557 4.901 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)C1 772221 XELUAKLFTQHUBQ-GGPKGHCWSA-N 475.998 4.619 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccccc1F 4075622 NWPBBMUOVLLBQV-VPUSJEBWSA-N 475.564 4.741 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4213246 RJVRKSDXSQGREL-RVHYNSKXSA-N 468.436 4.538 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCC(C)(C)CO 4273783 UVKMDSNMTBALCL-WOJBJXKFSA-N 469.420 4.606 0 1 JJAF C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](O)c1ccc(Cl)c(Cl)c1 13520459 MDNYRQJCZQDXBV-ZNZBMKLDSA-N 496.394 4.619 0 1 JJAF FC(F)(F)c1ccc(CN2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)cc1 36093030 NXFMXOKIVYLELN-UHFFFAOYSA-N 456.556 4.753 0 1 JJAF COc1ccc(S(=O)(=O)Nc2ccc(N)c(-c3c(O)ccc4ccccc34)c2)c(OC)c1 40916106 MBGLNHDNXWCGHN-UHFFFAOYSA-N 450.516 4.613 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(O)cc2CCN1C 44830701 DXRJQYIJXWUNSE-UWBTVBNJSA-N 480.649 4.983 0 1 JJAF biogenic CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(C[C@@H]5CCCO5)cnc4c3)cc2)c1 45201222 LSBXZKKKSBFPTB-VWLOTQADSA-N 482.584 4.556 0 1 JJAF C[C@H]1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 45320871 GJFZWCUXXYOOFP-QHCPKHFHSA-N 486.664 4.738 0 1 JJAF COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C 62241592 MJVAXRANIFSBQO-QFIPXVFZSA-N 462.631 4.546 0 1 JJAF CCOc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccccc3F)n2)cc1OC 82152645 HBXVMRILPRQPHT-UHFFFAOYSA-N 478.568 4.971 0 1 JJAF COc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCc2ccccn2)cc1 82181436 ZZESEARRECDCRI-UHFFFAOYSA-N 454.509 4.891 0 1 JJAF CCn1cc([C@@]2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O 95579606 FLNASPMZRNYEQE-HHHXNRCGSA-N 456.496 4.528 0 1 JJAF Cc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)cc(C(F)(F)F)c1 101162868 ZJLFQXYLVPMCDG-GOSISDBHSA-N 489.494 4.570 0 1 JJAF CC(C)n1cnc2c(NCc3csc(-c4ccccc4)n3)nc(N[C@H]3CC[C@H](N)CC3)nc21 101498816 KSMQXVHMDJPINC-HDICACEKSA-N 462.627 4.825 0 1 JJAF O=S(=O)(c1ccc(Cl)cc1F)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 103280316 MDOUKOLHYKOVJV-UHFFFAOYSA-N 459.970 4.816 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)C2)C1 146505155 FJJQNQUIZRSMKR-SQCYTPTNSA-N 460.699 4.839 0 1 JJAF O=C(O)c1cc(CC2=C[C@H](C(=O)O)C(=O)[C@H](Cc3ccccc3)C2)cc(Cc2ccccc2)c1O 169719947 WOCZGLNEQJSYPC-NOZRDPDXSA-N 470.521 4.683 0 1 JJAF O=C1N[C@@H](c2ccco2)CC[C@@H]1C(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 207804229 JPQJMHDFYGSWMO-FXAWDEMLSA-N 458.345 4.778 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6c(F)cccc6n5)C4)cc23)ccn1 217730937 IJEZFOBPYLEFIF-MMTVBGGISA-N 498.562 4.526 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 299874083 AUUKZHCKVSFURZ-PAUTXSKSSA-N 450.538 4.651 0 1 JJAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cccc(C(C)(C)C)c3[nH]2)cc1 586933899 ZDSZTIXSIDWJCP-UHFFFAOYSA-N 490.585 4.605 0 1 JJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587073755 LHMWTYSLJGSGEA-UHFFFAOYSA-N 474.992 4.609 0 1 JJAF CCCOc1cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2cc1Br 587164551 WAWCIRYBEIBERG-UHFFFAOYSA-N 459.319 4.531 0 1 JJAF Fc1ccc(-c2cnn(Cc3nc4c(Br)cnc(Br)c4[nH]3)c2)cc1 587165520 YKHHTIGWABXAQD-UHFFFAOYSA-N 451.097 4.534 0 1 JJAF COc1c(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)c1OC 587537797 KJQVMPXXOSWEQW-JXFKEZNVSA-N 473.275 4.580 0 1 JJAF CCOC(=O)C[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540096 KISNEXXXYYKHHZ-XUZZJYLKSA-N 483.314 4.965 0 1 JJAF C[C@@H]1CN(CCOc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C[C@@H](C)O1 587582521 LXJGPKAVGSOQMQ-WSIIDQTCSA-N 475.541 4.583 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3cc(C(=O)OC)ccc3C)c(=O)c3ccccc23)c(O)c1 587666035 YBRVVGGCAJZLEZ-UHFFFAOYSA-N 457.530 4.700 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(/C=C/C(=O)O)=COc1ccc(Cl)cc12 587694040 GBDFHJLHHMCNRA-QHOWJYRHSA-N 464.718 4.937 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cnc(N)c(C(=O)O)c3)cc2)N1 587743469 DPZKRLCXSJVQKT-BIBXISHDSA-N 456.315 4.554 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CC[C@H]2N(C(=O)OCc2ccccc2)C1 587765156 BQQFUKJRJZVMHX-IOQFDFBPSA-N 459.359 4.749 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)N1 587829117 VZIGKIFSLLUSAP-RKNYENMMSA-N 484.321 4.811 0 1 JJAF O=C(C[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)c1cccs1 962929123 ROBNMUUJDZZZGD-AVRDEDQJSA-N 477.460 4.876 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cc(F)cc(OC(F)(F)F)c1 963143097 KUIMLBTUXOLYLT-LIRRHRJNSA-N 476.448 4.691 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C=C1NCCc2cc(OC)c(OC)cc21 2356514667 KFQLLZICSGWAQO-QLWBXOBMSA-N 478.633 4.853 0 1 JJAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@H]1[C@H]2C1(C)C 2356610276 XRKKWQJXMDOLJE-XTMFWIGISA-N 480.645 4.862 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 61923689 MWBTYWYGADNQTF-ZNZIZOMTSA-N 462.594 4.564 0 3 JJAF CCCCOC[C@@H]1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(OC)cc3)cccc2O1 72136735 XRFIYALHHNTRLQ-NRFANRHFSA-N 463.596 4.856 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 771049 YJAXZDGUFFITEF-ILBGXUMGSA-N 480.586 4.615 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccccc1OC 791629 UIOURWGBBOPKDR-BUVGAOOKSA-N 478.633 4.761 0 1 JJAF CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O 3988989 BDUNTQFLEJTVNU-QHCPKHFHSA-N 461.558 4.900 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206563 NXEYTWCVEAUBLU-CTNGQTDRSA-N 452.357 4.682 0 1 JJAF CC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C 13472283 JIMHQYPASLNACB-GOTSBHOMSA-N 499.677 4.551 0 1 JJAF Cc1cn(Cc2ccc(C(=O)O)cc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 13589731 HGNNCCDNQVJZKO-UHFFFAOYSA-N 470.312 4.889 0 1 JJAF CCCCCNC(=O)Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12 13607056 WHASFBUGNOXFBW-UHFFFAOYSA-N 450.547 4.626 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1cc([C@H](c3ccccc3)c3cccnc3)cn1)C2 13902555 BGIILQPESRXMGT-PIIWDFAUSA-N 453.542 4.727 0 1 JJAF O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3C[C@@H]3c3ccccc32)CC1 26507342 OBNAQKJYNBZASY-UNUDWIFVSA-N 491.635 4.966 0 1 JJAF COC(=O)C(C[C@]1(C)C[C@H]2CC[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 28823750 MYSGDFWHXRUYHX-RHSKZQIJSA-N 451.648 4.750 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCC(C)(C)C)s1 28827390 VUKOKFLOANDLIU-KDOFPFPSSA-N 466.598 4.584 0 1 JJAF Cc1ccc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1 28976490 LWHPJSYHXUBMMH-NDEPHWFRSA-N 492.579 4.868 0 1 JJAF Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12 29040584 FGBUUKMIHXTQQT-UHFFFAOYSA-N 499.493 4.830 0 1 JJAF COc1cc2c(cc1OC)[C@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2 29042724 MULXFGRQRGZGNO-ZRZAMGCNSA-N 454.611 4.650 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc3ccccc3c2)n2nccc2N1 40891533 WGFMFRDRJPIJDN-MHZLTWQESA-N 467.548 4.813 0 1 JJAF O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NC1CCCC1 71331793 HHXIWWPZXCXBOI-UHFFFAOYSA-N 492.623 4.995 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCc2ccccc2)c(C)c1 82191056 QPUOYPXKTLNWRH-FQEVSTJZSA-N 469.589 4.633 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82207614 BBYMYSSBAFIKGO-QUMGSSFMSA-N 470.654 4.554 0 1 JJAF COc1ccc2c(c1OC(=O)/C=C/c1ccccc1)CN1CCc3cc4c(cc3[C@H]1C2)OCO4 95596988 UDPSOFMTFTZGDS-BWAMLYQTSA-N 455.510 4.698 0 1 JJAF O=C1N[C@@H](c2ccccc2)COCc2cn(nn2)CC[C@H]1Cc1ccc(-c2ccccc2)cc1 95665121 CMKPIEZNPLZXTI-AHKZPQOWSA-N 452.558 4.582 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1 98082124 LEBSHPPQRYYTOU-OAQYLSRUSA-N 468.648 4.975 0 1 JJAF O=C(O)c1ccc(NC[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1 117710825 NVNFYSIRDPSNEG-JNSHFYNHSA-N 455.864 4.853 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CCl)c4)ncnc3cc2OC)CC1 145209466 NAZUPZBOEZVAPX-UHFFFAOYSA-N 452.942 4.677 0 1 JJAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CC(C)C)CC2 169329072 ONCHXLJFGZZWJI-KRWDZBQOSA-N 475.969 4.551 0 1 JJAF COc1ccc(/C=C/C(=O)Nc2ccccc2N)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1 169337133 YYLZINIMAMHCKF-ZRDIBKRKSA-N 485.462 4.966 0 1 JJAF O=S(=O)(NCc1cccc2ccccc12)c1ccc(Oc2cccc(N3CCNCC3)c2)s1 199315618 NBNWXLVYWVDIIW-UHFFFAOYSA-N 479.627 4.582 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC(F)(F)C(F)(F)C3)cc2)n1 222622939 JDDLJYSARWRYSI-MAUKXSAKSA-N 481.494 4.717 0 1 JJAF COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1 299837375 QOBBZSOOCFHSJJ-UHFFFAOYSA-N 462.527 4.889 0 1 JJAF C[C@@H](Cn1ncc2c(Nc3cccc(F)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1 299864582 MNVBUUPWWVLFBQ-IBGZPJMESA-N 492.624 4.937 0 1 JJAF Cc1c(Br)cnc2[nH]c(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)nc12 587167092 HVDXWMAKOSCFEK-UHFFFAOYSA-N 467.345 4.697 0 1 JJAF O=c1c(-c2nc3c(Br)cnc(Cl)c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587171889 UUFGRFROZLUAOR-UHFFFAOYSA-N 451.658 4.969 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(Br)cc2O1 587324226 PJHZBXRVLRRYSL-ZJSXRUAMSA-N 497.272 4.909 0 1 JJAF Cc1cc(Br)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2C 587325832 ZNWJWAQSCCVZHJ-GBXCKJPGSA-N 482.305 4.833 0 1 JJAF CS(=O)(=O)C[C@]1(c2ccccc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331742 QPVLOHARQSUCAT-JTHBVZDNSA-N 494.462 4.849 0 1 JJAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587337113 LPTBRQWJHXMOCM-NTOOTBGVSA-N 499.535 4.592 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc(Cl)c(Cl)c1)CC2=O 587462800 QNQWKUYOKJBJON-JOCHJYFZSA-N 451.302 4.644 0 1 JJAF C[C@]1(c2ccc(N3CCOCC3)c(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540673 QCNWVAMTNDJFEK-WIOPSUGQSA-N 496.357 4.868 0 1 JJAF COC(=O)CCc1c(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccn12 587586474 IKZMKCCIBLFCQY-IGKIAQTJSA-N 457.482 4.762 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1(c2ccccc2)CCC2(CC1)OCCO2 587611505 SFODWQSTENGNJX-JYFHCDHNSA-N 458.510 4.978 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612887 LIQODTFNJOIHDB-UTKZUKDTSA-N 475.316 4.636 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)NCc3ccco3)cc2)N1 587753950 IKCRTRWFJWJRDE-LFVRLGFBSA-N 473.342 4.500 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587798394 VNCFFLHIRCVVGG-GTJPDFRWSA-N 483.341 4.636 0 1 JJAF COC(=O)c1ccccc1[C@@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811993 YGPDCCGGUGEIGO-LFPIHBKWSA-N 470.338 4.907 0 1 JJAF COC(=O)c1cc(Br)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587842872 GVCUNCBGCNVPOG-UOWDBTKRSA-N 463.166 4.822 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nn(CC)cc1Br 587864293 NYAIWNQLOWAAGY-UHFFFAOYSA-N 457.250 4.635 0 1 JJAF O=C(C1=C[C@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1)n1nc2cc1Oc1ccc(F)cc1-2 587874356 WWVUATDPXLMZNF-LLVKDONJSA-N 481.793 4.402 0 1 JJAF O=C(Nc1ccccc1)Nc1cccc(COc2ccc3nc(NCCN4CCOCC4)oc3c2)c1 653829463 JHFFFYKDIOXVFP-UHFFFAOYSA-N 487.560 4.795 0 1 JJAF CCOCC[C@]1(C)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962470342 BFJUNSYWLLUGCD-GGXMVOPNSA-N 486.568 4.984 0 1 JJAF COc1cccc([C@@]2(c3cc(C)cc(C)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962696315 KLGSAAQWZOTLKP-RDPSFJRHSA-N 474.454 4.756 0 1 JJAF O=C(OCc1ccccc1)N1CC2(C1)CC1(C2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962722993 ZKYHQRQVWNOUTB-HXUWFJFHSA-N 452.595 4.817 0 1 JJAF Cc1ccc([C@@]2(c3ccccc3I)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963018625 DLUOSGHGVOZRNK-GKVSMKOHSA-N 494.376 4.945 0 1 JJAF CCc1ccc([C@]2(CCCCC(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963143089 MENUHSCXGWBZFT-KBMIEXCESA-N 488.606 4.841 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(CN3CCC3)cc2)c2cccc(Br)c2CCN1C 963278570 BXIDSTGAZDDVBC-RUZDIDTESA-N 471.439 4.730 0 1 JJAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)sc21 1772571516 SDJSPAJTAKXHNU-UHFFFAOYSA-N 475.397 4.709 0 1 JJAF COc1cc(N(Cc2cccc(C(F)(F)F)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772577824 YIIXSZPWUKKBMP-HZPDHXFCSA-N 466.431 4.568 0 1 JJAF CC1(C)CCN([C@H](CNC(=O)c2cccc(F)c2Cl)c2cnc(C(F)(F)F)nc2)CC1 1772582780 JBDDHEGKDAAAOS-MRXNPFEDSA-N 458.887 4.881 0 1 JJAF CC(C)n1cc(C(=O)c2cc(NC(=O)Cc3cnn(C4CC4)c3C(F)(F)F)ccn2)c2cnccc21 1772585619 DCHRGPCMHBLVIO-UHFFFAOYSA-N 496.493 4.975 0 1 JJAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)Nc4cccnc4)cc3)C2)c1F 1772615562 LUSVKHRABRCWBE-PGRDOPGGSA-N 463.557 4.838 0 1 JJAF CC(C)(C)OC(=O)Nc1ccc(CNC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1 1772653967 MJWLKDRLCVWYAZ-UHFFFAOYSA-N 476.537 4.585 0 1 JJAF COc1ccc(C(=O)[C@@H]([C@H](SCCN)c2ccc(OC)c(OC)c2)C(F)(F)F)c(OC)c1 1772657772 HDQZYMDSTOHWRX-PZJWPPBQSA-N 473.513 4.515 0 1 JJAF O=C(CCCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1 1857556057 OVKDCNITGRMODP-UHFFFAOYSA-N 470.572 4.697 0 1 JJAF CCCc1ccc(OCC(=O)N(CC(=O)Nc2nc3ccc(OC)cc3s2)C(C)C)cc1 1857573027 WTJPDVKDSOAZLO-UHFFFAOYSA-N 455.580 4.512 0 1 JJAF O=C(Cc1ccc(Br)cc1)Nc1ccc(CC2=CC(=O)O/C2=C/Br)cc1 1857748405 QBVRWPWQCQAIBI-LDADJPATSA-N 477.152 4.892 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@@H]4[C@@H](O)CC1CCCC1 2356296787 NYENMNWIJOFLGM-RRVRVJEFSA-N 469.622 4.798 0 1 JJAF O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 3360135 NCQACZDRZNCJQL-UHFFFAOYSA-N 471.007 4.523 0 3 JJAF COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCc5ccccc5C4)c32)cc1 36382407 DOUAPOMHINZVRW-SANMLTNESA-N 491.595 4.618 0 3 JJAF CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[nH]2)cc1 606005 SRSIOZAWMSSYFH-UHFFFAOYSA-N 472.526 4.660 0 1 JJAF O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 5434038 YJEUHAWNKKCNPY-KKSHJYNMSA-N 474.542 4.554 0 1 JJAF biogenic CCCCN1C(=O)N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 14907413 DUDCFZLRJBOUDU-VIJSPRBVSA-N 464.650 4.659 0 1 JJAF Nc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)n1 14970737 PAJCBTPKTYHKAX-UHFFFAOYSA-N 453.546 4.596 0 1 JJAF Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(N4CCCCC4=O)cc3)cc12 29037696 RASIDBNWCVIECX-UHFFFAOYSA-N 483.450 4.557 0 1 JJAF S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1 36382095 ZKFFYFQIUVCSBM-UHFFFAOYSA-N 477.465 4.605 0 1 JJAF COc1ccc([C@@H]2CC(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1 40873261 UPVMFQMNOHCVCH-HRUHZFIUSA-N 483.568 4.974 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCOc2ccccc2)n1 45195705 LKFYBCWPJWDDSB-SANMLTNESA-N 499.590 4.755 0 1 JJAF CN1CCN(C(=O)c2ccc(-c3cnc4ccc(NCc5ccc(Cl)c(Cl)c5)nn34)cc2)CC1 58590445 OEAREXRHSGMLLB-UHFFFAOYSA-N 495.414 4.703 0 1 JJAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)ncc4C)ccc3[nH]2)n1 68205672 MOKOYWUWOZIRMJ-UHFFFAOYSA-N 467.485 4.525 0 1 JJAF COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(F)c2)cc1 71319363 KHCPMKJPSZGCPW-JYFHCDHNSA-N 492.591 4.540 0 1 JJAF CN(C)C(C)(C)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82081016 GOOZJRAREAOCNI-FQEVSTJZSA-N 486.037 4.688 0 1 JJAF CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82081103 AEUOEZJFJAGRBE-XMMPIXPASA-N 485.584 4.719 0 1 JJAF CC(=O)N1CCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc(C)c3)n2)CC1 82173271 URBDQOPROKRXBZ-UHFFFAOYSA-N 455.587 4.911 0 1 JJAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211925 NSVFSZQFLQWHBY-INIZCTEOSA-N 496.489 4.709 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC 82213364 FEODKNXMJVNCQG-UKILVPOCSA-N 496.648 4.718 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1 84652108 ILFWAZIPGQKPSC-UHFFFAOYSA-N 452.518 4.633 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccc(F)cc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95795941 KMKGAVOVEHQLPH-CUVVAGTFSA-N 499.627 4.571 0 1 JJAF O=C(NCc1ccc(F)cc1)[C@@H](CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1 96913538 RSDRRZSLZAUPDY-HHHXNRCGSA-N 460.593 4.737 0 1 JJAF CCOc1cc([C@H]2C(C(=O)OC)=C(C)N=C3C2=C(O)c2ccccc23)c(Br)cc1O 103542168 NETRDOQLYUDIQS-IBGZPJMESA-N 470.319 4.870 0 1 JJAF Cc1cc2c(-n3cnc(-c4cnn(C)c4)c3)cccc2c(-c2ccc(C(N)=O)c(NC(C)C)c2)n1 145576500 BBGUXMXYDGREBD-UHFFFAOYSA-N 465.561 4.716 0 1 JJAF Cc1ccc(CNCC2(F)CCN(C(=O)[C@]34C[C@H]5C[C@@](Br)(C3)C[C@](C)(C5)C4)CC2)nc1 169296660 WGLKMCTUIHAVQK-UQAQOTMJSA-N 492.477 4.934 0 1 JJAF CC(=O)OC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169302369 NINJYUUIBJCPFX-YNJKRJBSSA-N 460.655 4.692 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1ccccc1OCCO 169694995 DVRFHVSHZQINEG-DHIUTWEWSA-N 477.582 4.675 0 1 JJAF COc1cc(OC)c(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204169009 UJGBKUMKLLDSQI-UHFFFAOYSA-N 481.000 4.837 0 1 JJAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)c1csc2ccccc12 205168346 HMYAHZHPXKUDGN-MHZLTWQESA-N 489.597 4.881 0 1 JJAF COc1cc(CCC(=O)C(Cc2ccccc2)C(=O)CCc2ccc(O)c(OC)c2)ccc1O 205335036 WNFBWHSCBKXDQC-UHFFFAOYSA-N 462.542 4.678 0 1 JJAF Nc1ccc(-c2ccc3nc(Cc4csc(-c5ccc6c(c5)OCCO6)n4)[nH]c3c2)cc1N 587019275 WPPNCYGNHZYXRF-UHFFFAOYSA-N 455.543 4.880 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3c(Cl)c(Br)cnc3[nH]2)cc1 587043637 SANHUCYBJQCDJY-ZDUSSCGKSA-N 467.776 4.660 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)[nH]c2c1 587144519 NSGHWZREOWBZHB-UHFFFAOYSA-N 481.549 4.639 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)cc1 587194432 SQOPYHQRJRTSDA-HXUWFJFHSA-N 468.554 4.659 0 1 JJAF COc1cc2c3c(c1)O[C@@]1([C@H](O)C[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587453287 YCLCMKVRTYASRA-DIUDIXTMSA-N 466.618 4.556 0 1 JJAF CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587560518 CZIQXASLCWJJOZ-AASOJVPGSA-N 463.578 4.940 0 1 JJAF COCOc1cccc([C@@]2(c3ccccn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587588650 RFPPOFFSAFVIAP-IGKIAQTJSA-N 455.466 4.675 0 1 JJAF Cc1noc2nc(-c3ccc(Cl)cc3)cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c12 587652245 ZHMOHRAQFDRENO-UHFFFAOYSA-N 451.269 4.903 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CNc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587671744 RHERUJFBHSHSIH-UHFFFAOYSA-N 473.529 4.622 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](COC(=O)c2ccccc2N)(c2ccccc2)N1 587750334 SYARKTVVYVYBNZ-IZHWHUGBSA-N 469.354 4.805 0 1 JJAF Cc1ccc([C@@]2(C(C)(C)N3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587769704 ZMCTXTLREVJXJD-BXKMTCNYSA-N 461.419 4.785 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)N1 587773557 JZIIDGYTRZWKGL-YJGYRPNBSA-N 473.386 4.996 0 1 JJAF Cc1ccc2nc(NCc3ccco3)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587797795 UICKKZFXJFLTCR-JLCFBVMHSA-N 497.368 4.733 0 1 JJAF C[C@@H](Oc1ccc(Br)cc1[C@@H]1c2ccsc2CCN1Cc1cccn1C)C(=O)O 962401994 YBVHVCXMEYHWNR-SZNDQCEHSA-N 475.408 4.849 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(Br)c(Br)c3)N12 962667442 NXYWTEVGHDGERN-WIYYLYMNSA-N 490.195 4.948 0 1 JJAF COc1c(C)cc([C@]2(CCCCCCC(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)cc1C 962930648 YSXWDVWNQAFPAE-NDEPHWFRSA-N 466.622 4.828 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(F)c(-c3noc(Cn4ccnc4C)n3)c2)N1 962957024 SSNLGBOLUIGIQI-BXKMTCNYSA-N 456.525 4.924 0 1 JJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3csc(-c4ncccn4)n3)CC2)[C@H]1c1ccccc1 1772585001 NXEGDIDVCGIBJR-BJLQDIEVSA-N 477.590 4.613 0 1 JJAF COc1cc(-c2ccccc2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772597197 TWHXWLRVYAAHQF-UHFFFAOYSA-N 491.500 4.594 0 1 JJAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)[C@@H]1c1ccc(Cl)cc1 1857757005 JJICWPYRXOVVFQ-MHECFPHRSA-N 484.886 4.758 0 1 JJAF COC1=CC(=O)O[C@]2(CCc3ccccc3)[C@@H]1[C@H](c1ccccc1)[C@@H]2c1cc(OC)cc(=O)o1 2356487924 RRUNZIZHFVYLTB-LAJGZZDBSA-N 458.510 4.604 0 1 JJAF C[C@@H]1CC[C@H](C(C)(C)O)OC(=O)[C@@]23C[C@H](O)[C@H]1[C@@H]2CC[C@]12C[C@]14CCC(=O)C(C)(C)[C@@H]4CC[C@H]32 2356663726 TUDOHQGBRAJKKO-FIHHJEPOSA-N 472.666 4.668 0 1 JJAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)Cc3ccc(N(C)C)cc3)on2)c(C)c1 61906237 MIVLIFFJWHXITQ-XMMPIXPASA-N 476.577 4.606 0 3 JJAF Cn1nc(C(C)(C)C)cc1NC(=O)[C@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61926929 ZSFZHCABYRKUDR-NDEPHWFRSA-N 458.606 4.869 0 3 JJAF CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(CCC(C)C)CCN(C)C 61928989 WISNJFWFURYJSG-UHFFFAOYSA-N 481.641 4.580 0 3 JJAF COc1ccc(OCCN2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3ncccc3C)CC2)cc1 61929161 WWEPSQACVRNURQ-HHHXNRCGSA-N 477.580 4.534 0 3 JJAF COc1ccc(CN(C(=O)NCc2ccccc2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)cc1 763083 GEIKNDNKMLKBIR-XMMPIXPASA-N 473.573 4.808 0 1 JJAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 774069 QECRHSFLSXZASC-QFIPXVFZSA-N 472.541 4.749 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)Nc4cccc(C)c4)cc2)C(=O)[C@@]31C 2112077 VPZKJAMEOTWFHC-GDLZYMKVSA-N 494.551 4.977 0 1 JJAF biogenic O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc(Cl)c1 3648364 CQBLYIFHUKTOCD-UHFFFAOYSA-N 470.959 4.646 0 1 JJAF Cc1ccc(C[C@@H]2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc1 13834010 QCQWYTORWOYABP-XWTSMFCTSA-N 478.564 4.582 0 1 JJAF COc1ccc([C@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27735542 CZUNSFMGZFHOTR-WOJBJXKFSA-N 483.417 4.675 0 1 JJAF CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1 28130427 ZVLWOQFBOPCPAM-KAYWLYCHSA-N 471.601 4.950 0 1 JJAF CN(Cc1ccc(C(=O)O)cc1)C[C@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 40936709 FUUFTTHBAIVYFY-XMMPIXPASA-N 473.573 4.712 0 1 JJAF Cc1ccc(CNC(=O)/C=C\C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 45337525 TUZOZYZKPGNIPH-SYQCEIMASA-N 488.031 4.755 0 1 JJAF CN(C)[C@@H]1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2ccc(Br)cc2)C1 60325814 BYIPSJSCVXORRR-OAHLLOKOSA-N 467.816 4.713 0 1 JJAF Clc1ccc2c(N3CCNCCN(c4ccnc5cc(Cl)ccc45)CCNCC3)ccnc2c1 66077764 RVEACAIFELLYEH-UHFFFAOYSA-N 495.458 4.596 0 1 JJAF COC(=O)c1ccc(CN2C(=O)[C@@]3(CC(C)=C[C@H](C)O3)c3c(Br)cccc32)cc1 66167261 DNLQTVPWURVAKN-NPMXOYFQSA-N 456.336 4.733 0 1 JJAF Cc1noc(C)c1C(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101671 DFUHQKOZBAXEMT-QFIPXVFZSA-N 458.484 4.689 0 1 JJAF COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 82172204 GQCLQVUNGIPMDW-VWLOTQADSA-N 494.632 4.859 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Br)c2)cs1 82194437 AKGAPXLWBOPWJN-BPAFIMBUSA-N 480.472 4.845 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)O3)cc1 95729164 BGBNYPAXZACODN-LGVUCKNBSA-N 491.607 4.548 0 1 JJAF CCOc1ccc(N2C(=O)C3=NCCNC(c4ccc(Cl)cc4)=C3[C@H]2c2cccnc2)cc1 101652619 AEWHEZCJUGVIIR-RUZDIDTESA-N 458.949 4.677 0 1 JJAF COc1cccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@H](C)c3ccccc3)cn2)c1C 103023548 XSZBTFAJWQLANB-YNJKOYDBSA-N 498.627 4.819 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)CC2 144904453 DXHJJNHYCKRHJZ-FGZHOGPDSA-N 474.532 4.602 0 1 JJAF CC(C)(O)/C=C/C[C@](C)(O)[C@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]12C 255280734 XLMGQIWAQRLJOD-XWUXWUJKSA-N 492.741 4.586 0 1 JJAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586916437 MIFIQAUWCJDFJM-SIBVEZHUSA-N 491.569 4.589 0 1 JJAF Clc1cnc(Br)c(-c2nc3c(Br)ccc(Br)c3[nH]2)n1 587005912 ZJLAZPUJALZWJX-UHFFFAOYSA-N 467.346 4.961 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(OCCN(C)C)cc3[nH]2)c1 587050210 WJCWCSBRBIUPHH-KHPPLWFESA-N 469.973 4.547 0 1 JJAF CC(=O)Oc1ccc(C(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1OC(C)=O 587105970 CNBIGMSIKWKNFS-UHFFFAOYSA-N 465.461 4.722 0 1 JJAF O=C1c2ccc(O)cc2OC2(C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)[C@H]1c1ccc(F)cc1 587340423 SQZGTCYNBRQXDH-RFIFNAJASA-N 459.517 4.692 0 1 JJAF COCCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587350070 RAQRMAZMRLIRHN-RSXGOPAZSA-N 452.478 4.839 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(I)=COc2ccc(Cl)cc21 587386758 LZYORIBSZRFZOV-GOSISDBHSA-N 453.663 4.760 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580627 TTWLTSUIIQXZSQ-YIXXDRMTSA-N 487.464 4.743 0 1 JJAF COc1cncc(NC(=O)OC(C)(C)C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587744233 RBHXDSRXUWXYBD-WYRIXSBYSA-N 466.351 4.962 0 1 JJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCSCC1 587856903 OOJGTPZSNPRWCA-JLCFBVMHSA-N 465.432 4.769 0 1 JJAF Cc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)s1 962637552 MLTOAHFUKXTWAI-OPAMFIHVSA-N 477.460 4.544 0 1 JJAF CCOC(=O)c1cccc([C@@]2(c3ccsc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962706190 WRHYYJJZORCOPN-OFNKIYASSA-N 493.478 4.974 0 1 JJAF CC1(C)Cc2[nH]nc(C(F)(F)F)c2[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963172727 DVYAJJKULSEYGS-SGTLLEGYSA-N 481.824 4.916 0 1 JJAF CC1(C)COC(CCC[C@@]2(c3ccc(F)c(F)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963234887 RDYANNNHJMVASV-YWEHKCAJSA-N 496.554 4.925 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(CN5CCCC5)cc4)cn3n2)c(-c2ccc(F)cc2)n1 1772627072 DZOPXBRAGACFHH-UHFFFAOYSA-N 495.562 4.784 0 1 JJAF COc1cc(NC(=O)c2csc([C@H](O)c3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC 1857575356 VIRFAJNZVNREFG-QGZVFWFLSA-N 468.453 4.522 0 1 JJAF Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=S)Nc2ccccc2Cl)C3)cc1 1857606713 SVTZZYMKGOAURG-UHFFFAOYSA-N 485.034 4.816 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccncc5F)CC4)cc3n2)cc1Cl 1857613448 QTWDHPLVXKRNFM-UHFFFAOYSA-N 467.932 4.533 0 1 JJAF Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(c2ccc(C(F)(F)F)cc2)C3)cc2c[nH]nc12 1857650382 JTLHATIPBCWNJJ-UHFFFAOYSA-N 456.468 4.549 0 1 JJAF Cc1cc(OCC(=O)OC2(C(F)(F)F)CNC2)cc(C)c1Cc1ccc(O)c(C(C)C)c1 1857763083 HHAKKCAEKPEKIP-UHFFFAOYSA-N 451.485 4.550 0 1 JJAF COc1cc2cc(N3CCCCC3)[nH]c(=NC3CCN(Cc4ccccc4)CC3)c2cc1OC 1857771891 WJKDGYCAPRBNGN-UHFFFAOYSA-N 460.622 4.741 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@H]4[C@@H](O)CC1CCCC1 2356296789 NYENMNWIJOFLGM-UGZRKWKYSA-N 469.622 4.798 0 1 JJAF O=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@H]2c1cccc(O)c1 2356695529 KGEBEOHZPNIDOO-YTMVLYRLSA-N 496.471 4.724 0 1 JJAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356823499 NIIZABNQOIJJNF-AZOHDVDYSA-N 456.695 4.662 0 1 JJAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1 36388504 GRSUUHAWJULINM-SIKLNZKXSA-N 486.490 4.626 0 3 JJAF COc1ccc(CCN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC 763325 WKOFAOUYCQCWPN-DEOSSOPVSA-N 494.632 4.535 0 1 JJAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCc3ccccc3C2)[C@H]1c1c[nH]c2ccccc12 9559734 VQMRLPIQDUFUNM-FQLXRVMXSA-N 492.623 4.643 0 1 JJAF C[C@H](Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O 14211346 OYFLAGTUDDGREF-HNNXBMFYSA-N 457.937 4.888 0 1 JJAF CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(NC(C)=O)cc1 26746142 BBGUFRCYESLVRX-KSWBVOGGSA-N 475.633 4.927 0 1 JJAF COc1ccccc1N1CCN(C(=O)CCc2c3n(c4ccc(C)cc24)C(=O)c2ccccc2-3)CC1 28245498 RKASKHITIDVOID-UHFFFAOYSA-N 479.580 4.909 0 1 JJAF CC(C)(C)[C@@H]1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1 28334501 HWLCJLIFLSJKKB-OAHLLOKOSA-N 458.555 4.817 0 1 JJAF O=C1C[C@@H](C(=O)O)Oc2cc(COc3ccc(OCc4ccc5ccccc5n4)cc3)ccc21 29416705 YWTNIQNUSJCILL-SANMLTNESA-N 455.466 4.811 0 1 JJAF O=C1C[C@H](C(=O)O)Oc2cc(COc3ccc(OCc4ccc5ccccc5n4)cc3)ccc21 29416708 YWTNIQNUSJCILL-AREMUKBSSA-N 455.466 4.811 0 1 JJAF CN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)C1 38347684 IISCUUOMDCMADJ-UHFFFAOYSA-N 451.773 4.536 0 1 JJAF CC1=C(C(=O)N2CCN(C3CCCCC3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 40936018 JCUSUXYWDATHEO-HSZRJFAPSA-N 474.436 4.956 0 1 JJAF COc1cccc(CCNc2nc(NCCc3ccc(O)cc3)nc3cc(OC)c(OC)cc23)c1 82127868 CTXRJBOJMQQBKJ-UHFFFAOYSA-N 474.561 4.670 0 1 JJAF COc1cc(Nc2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)s2)cc(OC)c1OC 82152564 RMPSEPKFDMGYBA-UHFFFAOYSA-N 483.571 4.807 0 1 JJAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](CC2CCCCC2)N3)cc1 82204727 GGBXDKVSINIMLJ-QHCPKHFHSA-N 492.595 4.583 0 1 JJAF O=C([C@@H]1CCCN1C(=O)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1 95597747 OMNHKHZTDJUVRD-FQEVSTJZSA-N 454.477 4.509 0 1 JJAF Cc1nn(-c2ccc(F)cc2)c(O)c1[C@@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O 110715520 PVDRTWQENMSXKL-VWLOTQADSA-N 488.494 4.838 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](C(=O)NC(C)(C)C)N(C=O)Cc1cccc(F)c1 113899893 DNVBLLSHULACAJ-QFIPXVFZSA-N 487.959 4.752 0 1 JJAF CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12 114356337 COTACTHJGXBQTH-UHFFFAOYSA-N 490.556 4.937 0 1 JJAF O=C(CN1CCCC1)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1 149309009 ZLDWKGLZZIHBTD-UHFFFAOYSA-N 463.545 4.951 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(O[C@@H](C)CN4CCCCC4)c3)oc2c1 168844663 JRPQVTLHGNRQSE-OALUTQOASA-N 460.578 4.998 0 1 JJAF CC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCc1ccc(N2C(=O)C=CC2=O)cc1)CC3 169346331 IJEQQKSQOSACTC-PTYIDMFESA-N 498.623 4.733 0 1 JJAF CCCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1OCC 169689223 CFXAXYQADOZYKH-DHIUTWEWSA-N 465.502 4.520 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCN(C)C 169695234 LEKHGLGAPNTVNF-JWQCQUIFSA-N 490.625 4.854 0 1 JJAF CC(C)COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696227 LFORNFBTRMDYJX-ZEQRLZLVSA-N 460.530 4.875 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OC[C@@H]4CC4(F)F)cc3Cl)C2)cc1 169709296 DZBZVNGSPYRPIM-UCLAIMLFSA-N 465.928 4.624 0 1 JJAF CC1=Nc2ccnn2[C@H](c2cccc(Cl)c2Cl)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720825 QRLRMKZSZQUVPI-JTHBVZDNSA-N 486.378 4.989 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)CC(=O)C(C)(C)[C@@H](O)CC(=O)O1 299806800 UBEGTFAXEAHJDQ-KIEDXFHNSA-N 463.640 4.630 0 1 JJAF Cc1nccc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587011966 VLYOLMOFMUGYBU-JRXORCGPSA-N 475.974 4.896 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1 587134100 HPPQSXXDESGXDT-UHFFFAOYSA-N 483.468 4.884 0 1 JJAF Fc1cc(Br)cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 587160865 GSBZHTYZFLKHHT-UHFFFAOYSA-N 452.452 4.785 0 1 JJAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587340066 WUZIDKRLTYIFIQ-IXCJQBJRSA-N 492.522 4.613 0 1 JJAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344478 CRHNNNOMVBRQIG-VPUSJEBWSA-N 464.489 4.970 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345994 KSYMGIPLBPBTSD-LEAFIULHSA-N 471.484 4.983 0 1 JJAF COc1cc2c3c(c1)O[C@@H]([C@H](C)NC(=O)OCC1c4ccccc4-c4ccccc41)[C@@H](C2)C3=O 587433223 PATPVDZFYHNOCL-YPTVITADSA-N 455.510 4.738 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)cc(Br)c1OCC(=O)O)CC2=O 587455788 GAISKRHJEVDRBI-KRWDZBQOSA-N 469.715 4.931 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1O[C@H](C)C(=O)O 587544202 MLSXSIHQCLSNHP-GQIHDASDSA-N 484.888 4.999 0 1 JJAF C[C@]1(c2c[nH]c3ncc(Br)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548076 RTZGSDLOVCBJGG-XMSQKQJNSA-N 451.276 4.908 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(N)nc3)c(=O)c3ccccc23)c(O)c1 587659974 ANLRWKWBSOPDFI-UHFFFAOYSA-N 485.588 4.841 0 1 JJAF COc1cccc(OC)c1CN1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587765525 CZVMFIVQJHJJTG-OAHLLOKOSA-N 463.391 4.631 0 1 JJAF C[C@H]1CN(CCOc2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)O1 587767191 IZXOMMRRPFHVPD-ZDYYEZHASA-N 477.418 4.700 0 1 JJAF CC(=O)n1cc(-c2c(C)n(C(=O)c3ccccc3)n(C(=O)c3ccccc3)c2=O)c2ccccc21 653834943 DCKYMJJJCQHFIG-UHFFFAOYSA-N 463.493 4.617 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](Cc1ccccc1)(C(F)F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618728 FGAPZCYPFNVGNR-NBGIEHNGSA-N 459.489 4.839 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2cc(OC)ccc2OC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962625641 FKEKYSBJURCVKU-HMILPKGGSA-N 485.621 4.965 0 1 JJAF Cc1ccccc1[C@@]1(c2ccc(CN3CCOCC3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730355 NJYZNARIFBRJDB-XTEPFMGCSA-N 494.557 4.765 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]21C(=O)c2ccccc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1 963257095 HAAHHHPBNRUBBN-KAYWLYCHSA-N 495.959 4.732 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21c2ccccc2-c2cc(Br)c(N)cc21 963613238 UTDYSCAHQBGMTA-OZAJXLCCSA-N 451.364 4.855 0 1 JJAF CC(C)Nc1cncc(-c2cnc3n[nH]c(-c4nc5cncc(-c6cncc(F)c6)c5[nH]4)c3c2)c1 1772571892 BXWBHFOGSUOABJ-UHFFFAOYSA-N 465.496 4.980 0 1 JJAF CC(C)CC[C@@H]1C[C@H](Cc2ccc(=N)[nH]c2)C[C@@H]([C@]23CC[C@H](C(C)(C)O2)[C@@](N)(CCO)C3)C1 2356294554 CISBFBIUENMTNI-PLPZYPCPSA-N 457.703 4.933 0 1 JJAF CC(C)CCc1c(CO)oc2cc3c(c(OC4CCCC4)c2c1=O)[C@@H]1CCC[C@](C)(O)[C@H]1O3 2356441631 ZBHWQPDMPQMBHG-OALGXETFSA-N 456.579 4.975 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356617910 WYSCHOWKFGZWEY-RXUCQGEGSA-N 456.623 4.508 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1cccc(C(F)(F)F)c1)C(C)=O)CC(C)(C)O2 776073 KZNLOUPFUZHWRA-RBBKRZOGSA-N 492.538 4.857 0 1 JJAF O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 10040822 DLAJWQKQRQXWDD-BILQSEOESA-N 465.549 4.901 0 1 JJAF O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)Nc1cc(Cl)ccc1C(=O)O 13447124 AMCJDNPGZPLXLK-UHFFFAOYSA-N 493.972 4.722 0 1 JJAF CC(C)Cc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832271 GWCJIMJKZHQVSU-UHFFFAOYSA-N 452.518 4.828 0 1 JJAF CN(C)C(=O)n1c2c(c3ccccc31)CCN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)C2 26287020 TUBRLHOQXLOEAU-GDLZYMKVSA-N 470.617 4.926 0 1 JJAF COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)(C)C)c(C(=O)C(N)=O)c12 27191871 YIRBHHPJHCWZLX-UHFFFAOYSA-N 498.579 4.714 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 34358632 QAYJFCBUVMMOKG-HSZRJFAPSA-N 486.378 4.967 0 1 JJAF COc1ccc([C@@H]2/C=C/CN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 36388478 JWVXSNPKIPVSDQ-AAHGLTIQSA-N 460.505 4.975 0 1 JJAF Cc1[nH]c2ccccc2c1C1=CCN(CCN2CCOc3c(Br)cccc3C2=O)CC1 45320610 XIKFYWHFMDTDFE-UHFFFAOYSA-N 480.406 4.863 0 1 JJAF Cc1ccc(CCC(=O)c2ccccc2OC[C@H](O)CN2CCN(c3ccccc3C)CC2)cc1 52971818 XZQUTKGLNDRNRU-AREMUKBSSA-N 472.629 4.681 0 1 JJAF COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NO[C@]1(C)c1ccc(F)cc1 82149746 RKQWUFNXVWGBIH-WQZBXLAZSA-N 464.541 4.897 0 1 JJAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCOCC4)nc3-c3ccc(F)cc3)s2)c1 82164519 VILOTCXRFYVNPV-UHFFFAOYSA-N 478.549 4.927 0 1 JJAF O=C(NCc1ccccc1Cl)[C@@H](CCO)NCCCC(c1ccccc1)c1ccccc1 96915178 JNYNQGYEOCHGSW-AREMUKBSSA-N 451.010 4.909 0 1 JJAF CN1CCC[C@H]1CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1 115229701 UDNQUMIWCUALSY-HNNXBMFYSA-N 465.438 4.953 0 1 JJAF CC(C)C[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)[C@@H](O)C(=O)O 145514817 NJHWYGQUBSWMHA-SXWKCWPCSA-N 496.585 4.592 0 1 JJAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccc(N)nc5)s4)c3)cc2C1 167971922 RNVLXPWCBAEGLV-UHFFFAOYSA-N 497.624 4.563 0 1 JJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc(C)nc12)C(=O)C1CC1 208542076 XRKFKTYUYAYRCD-UHFFFAOYSA-N 459.468 4.714 0 1 JJAF COc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1 218103107 BDRONGXINZAOHD-KRWDZBQOSA-N 485.331 4.528 0 1 JJAF CCc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cccnc4)c3)cccc21 222996852 VLBNOTPLNZUOCE-UHFFFAOYSA-N 476.462 4.953 0 1 JJAF CC1=C[C@H]2/C=C/C[C@@H](C)C(=O)[C@H](C)/C=C/OC(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 238754014 DDDUJNASCQCTDS-DZSXMWNZSA-N 463.574 4.763 0 1 JJAF C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299882578 PZYPJPFZTYJYIY-LWAHOQSMSA-N 478.633 4.699 0 1 JJAF O=C(O)c1ccccc1/C=C\c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586879625 MBVFQEWCVCGFIL-XFXZXTDPSA-N 453.907 4.886 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)cccc12 586942245 UMZUVFDYAXGAFH-UHFFFAOYSA-N 482.915 4.933 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C[C@H]2CCCC[C@H]21 586958820 IRISDADOMUBZLI-XWIAVFTESA-N 461.490 4.579 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc2c1 586968607 PJJRLMGCROBZDU-OKILXGFUSA-N 498.008 4.852 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1 587165722 AXSPBRHDYUGZQK-UHFFFAOYSA-N 483.594 4.747 0 1 JJAF CC[C@H](c1nc2cccc(OC(F)(F)F)c2[nH]1)n1cc(I)c(C)n1 587184517 ALWLHRPCSIYYCV-LLVKDONJSA-N 450.202 4.570 0 1 JJAF CCCCN(Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193443 AMKGQTUZDJHMTJ-UHFFFAOYSA-N 476.968 4.922 0 1 JJAF C[C@]1(CCCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342546 OCDCHSINPODCGU-WNCULLNHSA-N 459.473 4.725 0 1 JJAF COc1ccc(NC(=O)COc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1Cl 587375685 NZSALFYKZTUBDS-HSZRJFAPSA-N 496.947 4.972 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4c(O)cccc4Oc4c5c(cc(OC)c41)O[C@H]1OC=C[C@@H]51)[C@@H](C2)C3=O 587453396 ODLUIIUKGFEHEG-JTTKOZGTSA-N 484.460 4.552 0 1 JJAF O=C1C[C@@](c2ccccc2)(c2[nH]cnc2C(=O)Nc2ccccn2)Oc2c1ccc1c2CCCC1 587525617 NIBZISDBMXCRGU-MUUNZHRXSA-N 464.525 4.845 0 1 JJAF COCOc1ccccc1[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585768 FYCUIEWNZNFLFJ-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CCN3CCCCCC3)c(=O)c3ccccc23)cc1OCC 587669072 IOUQGOCXATWDMW-UHFFFAOYSA-N 463.578 4.767 0 1 JJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1I 587738509 OZGYLPHQEVYIGY-HUTHGQBESA-N 476.127 4.825 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587740700 FCLWPCZXCQGOLE-WHEQGISXSA-N 463.347 4.543 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](CNC(=O)OC(C)(C)C)C[C@@H]2CCOC2)N1 587759014 ZSHBVQYUTSVLMO-KGZPDETFSA-N 471.411 4.731 0 1 JJAF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(OCc2ccccc2)=CN1CC(=O)O 587762168 XJJHPKOXHMEUGG-IZHWHUGBSA-N 487.369 4.680 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o2)N1 587764669 GSDHNFMFCGWDCX-LHSJRXKWSA-N 494.405 4.862 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587771320 FXNCRJGDIOFLSL-LYCUHBICSA-N 453.396 4.985 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cc1 587842963 XCHPXFYUTOJLDU-QKKBWIMNSA-N 463.372 4.559 0 1 JJAF O=C(O)COC1CCN(CCN(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)CC1 653842832 HVLJZEZKHARZND-UHFFFAOYSA-N 484.902 4.571 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CC[C@@H](CC(=O)O)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677602 LYLZNDZKDDIINH-OWJWWREXSA-N 477.479 4.891 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@@H](OC)[C@H]1CCOC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678567 RFPMXDNAOAVQQU-IMRHEYAYSA-N 479.495 4.514 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2nc3ccccc3n2Cc2ccccc2)N1 962967700 BULLJWMHJSRTSL-XMSQKQJNSA-N 453.876 4.705 0 1 JJAF NCCc1ccc([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1 963173310 KVDQVANRZDBJQO-UGKGYDQZSA-N 480.939 4.812 0 1 JJAF CC(C)(C[C@@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21)C(=O)O 963240126 XZUUAKNZKUNPQD-YWEHKCAJSA-N 454.526 4.731 0 1 JJAF CCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963466807 FORNEKXWHMACKW-IGKIAQTJSA-N 453.542 4.804 0 1 JJAF Cc1cc(N2CCOCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccco2)n1 1772640756 XFVUUWREWILVJQ-UHFFFAOYSA-N 493.011 4.925 0 1 JJAF CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCC[C@H]2O)ccc1C(=O)O 1857582944 XKLRWWITGUGRPX-BKMJKUGQSA-N 468.594 4.538 0 1 JJAF CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCN2CCCN(C)CC2)cc1 1857650945 WGGLZMULSBFOIN-UHFFFAOYSA-N 494.705 4.804 0 1 JJAF O=C(O)CCCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2 1857743680 KKGVVDLVENHUIP-UHFFFAOYSA-N 461.518 4.734 0 1 JJAF Cc1ccc(NC(=O)c2ccc([S@](C)(=N)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1 1911578107 RACYRRVINGJHFZ-MGBGTMOVSA-N 458.547 4.878 0 1 JJAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(CSc4ccccc4)nc3[C@H](C)[C@H]2[C@H]1O 2356316017 WSESTZFJGXGMJU-TVYRGGOPSA-N 488.719 4.887 0 1 JJAF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@@H](O)[C@@H](C)C(=O)CC 2356328374 UDBCKHVMMVRQSN-KPGIBOHQSA-N 464.687 4.759 0 1 JJAF COC(C)(C)[C@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356389827 IFBKHALGBAGBGN-FYYLOGMGSA-N 456.535 4.565 0 1 JJAF CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2C(=O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356677602 GCJBMFXMOKDMRI-WHHSYSKJSA-N 488.709 4.645 0 1 JJAF C(=C/c1ccccc1)\CN1CCN([C@@H](CCc2ccccc2)c2nnnn2C2CCCC2)CC1 72138344 NDVHBYOEAZFNRB-SPNSGGJLSA-N 456.638 4.793 0 3 JJAF C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(=O)c1ccc(Cl)c(Cl)c1 13520469 PJENHTMXBGYAQN-OYLFLEFRSA-N 494.378 4.769 0 1 JJAF CSC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 16032739 RSZWDMIQMWCLJJ-HXUWFJFHSA-N 479.554 4.688 0 1 JJAF biogenic CC(C)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 24984730 KAINOMYKTSSAJL-IZLXSDGUSA-N 480.612 4.672 0 1 JJAF biogenic N[C@H](CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 28525180 UTWNBPCVYVJAPN-IBGZPJMESA-N 450.468 4.601 0 1 JJAF O=S(=O)(c1ccc(Br)cc1)c1ccc(C2=NN3C(c4ccccc4)=CS[C@H]3N2)cc1 49000131 ZGLXMHDFQSWLJW-QFIPXVFZSA-N 498.427 4.878 0 1 JJAF CN1CCc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 71329918 HLZHKMHNSZRIOD-UHFFFAOYSA-N 465.966 4.770 0 1 JJAF in-vitro COc1ccc(CNc2nc(N3CCN(C4CCCCC4)CC3)nc3cc(OC)c(OC)cc23)cc1 82127293 RPRPLEDFNRCXDQ-UHFFFAOYSA-N 491.636 4.722 0 1 JJAF COc1cc2nc(NCCCCO)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC 82131600 OTMLIQPUCBFYTH-UHFFFAOYSA-N 465.381 4.793 0 1 JJAF CC(C)Cc1nc2c(NCc3cccc(F)c3)ncnc2n1CCCCOC(=O)C(F)(F)F 82184548 FNEHGZNEKSMGMP-UHFFFAOYSA-N 467.467 4.662 0 1 JJAF C[C@@H](CNc1ncnc2c1nc(-c1cccs1)n2CCCN1CCCC1=O)c1ccccc1 82188479 SEJNFKDWTNKSHX-SFHVURJKSA-N 460.607 4.783 0 1 JJAF CCOc1ccc(CCNc2ncc(C(=O)N(C)CC(C)C)c(-c3ccccc3)n2)cc1OC 82214709 BKQXGKUXDSXSAF-UHFFFAOYSA-N 462.594 4.934 0 1 JJAF COc1ccc2cc1-c1cc(ccc1O)CC[C@H](O)C[C@H]1CCC[C@H](C[C@@H](OC(C)=O)CC2)N1 85511868 SMIBAIAOXOZBGB-LWSSLDFYSA-N 467.606 4.530 0 1 JJAF biogenic,in-vitro Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12 88345660 ZHLZDJGPLNSNOV-UHFFFAOYSA-N 484.535 4.707 0 1 JJAF COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC 103244357 KNCRTKWVNDTSAA-UHFFFAOYSA-N 472.457 4.936 0 1 JJAF CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(Cl)cc2O1 143583537 LRJQGKKOIJUNQP-HXUWFJFHSA-N 472.973 4.884 0 1 JJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c3ccc(Cl)c4F)cccc21 143590859 YLDRMKYFBRPWNB-MRXNPFEDSA-N 465.859 4.654 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720827 JPRQRNJCUKXYRP-XZOQPEGZSA-N 486.378 4.989 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299887679 ZGCDBVOFNLJFTC-TVQBQLQHSA-N 468.638 4.575 0 1 JJAF O=S(=O)(c1cc(-c2nc3cc(Br)cnc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955974 XOTUOWMRBDIIAL-UHFFFAOYSA-N 489.782 4.792 0 1 JJAF CC(=O)N[C@@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(Br)cc1 586985600 PTJJXAIPZVHNFF-LBPRGKRZSA-N 472.568 4.556 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(CCO)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055197 KUEBKIUSHCWNTQ-NRFANRHFSA-N 472.372 4.970 0 1 JJAF O=C(CCCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(Cl)cn1 587082331 ONCOYDASUROJAE-UHFFFAOYSA-N 458.541 4.737 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1c3ccnc-3[nH]c(I)c1F)CC2=O 587470300 RTXPQHXJYKGREO-CQSZACIVSA-N 466.250 4.623 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)CC1 587585079 CHTVQJVAYIQKJO-RDGATRHJSA-N 492.528 4.745 0 1 JJAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590941 DPISRONGMBZEFO-YWZIUSIVSA-N 499.563 4.568 0 1 JJAF Cc1ccc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCOCC3)nc2c1 587771166 FLFFGBWTHJXFGQ-IQMFZBJNSA-N 470.386 4.905 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1c1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587798061 NQVCYJCXVBGKAA-KWRJERAUSA-N 474.370 4.644 0 1 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653726379 IMMCHYZAOOQSBW-NZQKXSOJSA-N 451.862 4.727 0 1 JJAF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3c1ccc(C(=O)O)c3Cl)N(C)[C@H](C)C2 962617949 CNEKAHWFTMWZFM-LOKFHWFJSA-N 477.944 4.768 0 1 JJAF COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)(c1c(N)sc3c1CCOC3)N(C)[C@H](C)C2 962634708 USPNDCNEHUUPLJ-XGCWNURASA-N 464.631 4.897 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)([C@H](C)Oc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638497 UGUCTLBOKOTTDP-VAQYAFAPSA-N 453.535 4.818 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(Cl)c(OC(F)(F)F)c2)N1 962643917 SFTNWQRESPGDFM-NHYWBVRUSA-N 455.738 4.826 0 1 JJAF COc1ccc([C@@]2([C@H]3CCC[C@H]3C(=O)O)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962695821 FRHJYGLMHDJPIF-VDYGARQYSA-N 455.595 4.942 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)cc1 963140131 JHHSVQZCQLPOMA-SFTDATJTSA-N 494.569 4.933 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ccc(Cl)nc1)c1cccs1 963154309 WUHJCNBCLKYHEW-QKKBWIMNSA-N 477.995 4.791 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1c[nH]c3ccc(OC)c(C)c13)N(C(=O)c1ccccc1N)CC2 963158764 NTCMKQAOPJPSFP-MHZLTWQESA-N 471.557 4.872 0 1 JJAF CCOC(=O)CC[C@]1(c2cccnc2Cl)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170880 ATXIBDNNZJOGAM-VBKZILBWSA-N 491.293 4.593 0 1 JJAF Oc1ccc2c(c1)[C@@](c1cnc3ccccc3c1)(c1ccccc1I)NCC2 963340292 GKAQBDFYRDOPDL-XMMPIXPASA-N 478.333 4.983 0 1 JJAF O=C1NCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c2ccccc21 1772604318 RLVCNRBUJRRKGV-UHFFFAOYSA-N 477.490 4.925 0 1 JJAF Cc1nc2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)cc2c(=O)n1Cc1ccccc1 1857592054 ZRIWKLPQVFOPMI-UHFFFAOYSA-N 457.921 4.566 0 1 JJAF CC1(C)CC(OC(=O)c2ccc(/C=C/S(=O)(=O)Cc3ccc(F)cc3)cc2)CC(C)(C)N1[O] 1857765707 VMGCXTJDMHZMFH-BUHFOSPRSA-N 474.574 4.935 0 1 JJAF CC1=C[C@](C)(O)[C@H](C(C)=CC=CC=CC=CC=C[C@]2(C)[C@H]3OC(=O)[C@@]2(C)C(=O)[C@H]3C)O[C@H]1C 2356374711 CVXQCMWFBBVLLA-QSLKIJFTSA-N 452.591 4.799 0 1 JJAF COc1ccc(C=CC(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2cc(OC)ccc2OC)cc1 2356744839 LQWHCYUNLJBWIK-XSBVVTFOSA-N 451.563 4.621 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C)[C@H]1C[C@@H]1C 2356803609 XGXXRLADLVHBJH-XGNFDLAWSA-N 460.699 4.691 0 1 JJAF CC1(C)C[C@H](N(Cc2ccccc2)C(=O)NCCc2ccccc2)c2cc(C(N)=O)ccc2O1 758429 JVGDDTRADMNYIM-DEOSSOPVSA-N 457.574 4.842 0 1 JJAF COc1ccc(CN(C(=O)c2ccccc2F)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)cc1 763088 XXAWIHAQVDFFLV-HSZRJFAPSA-N 462.521 4.878 0 1 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)cc(OC)c1 772896 QPMLLHIVDWKDEY-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF CCCCCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 2135617 AVDNEOWVELSMPW-OAQYLSRUSA-N 468.594 4.855 0 1 JJAF biogenic CCCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161248 GRCYRCSURMEMJU-ONOMSOESSA-N 489.616 4.797 0 1 JJAF biogenic CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296438 QBHKHJBRTZULAS-YYESAEFZSA-N 453.341 4.748 0 1 JJAF Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 12078524 VIGUFLKVQWPGMX-LJQANCHMSA-N 472.570 4.599 0 1 JJAF CN(C)CCOC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1 49034745 DCGYVRVLSXNNQA-FUKQBSRTSA-N 477.527 4.996 0 1 JJAF COC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(/C=C2\SC(=O)NC2=O)cc1OC 66066338 QMJFXNAGLVVTMO-PXNMLYILSA-N 453.394 4.617 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 82197213 GYMGVAIIBUXXMT-RPBOFIJWSA-N 489.616 4.799 0 1 JJAF Cc1cccc(CN(C)C[C@@H]2Oc3ncc(-c4cccc(F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1 95810337 VHCKPSYFTVBYCQ-ISCCLHIJSA-N 491.607 4.548 0 1 JJAF O=C(NC1CCCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95875379 LNFZVBUKGLSPHE-CHXRMYIOSA-N 459.634 4.734 0 1 JJAF COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC 96285784 CLNBTMLPGBASRD-NVXWUHKLSA-N 483.830 4.592 0 1 JJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C(F)(F)F)cc1 96931536 GUGNWUWTSOIBEE-NRFANRHFSA-N 452.436 4.562 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)NCc1ccc(F)cc1)CC2 144041749 LFGZIALBSPXWJT-UHFFFAOYSA-N 480.511 4.926 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@@H]1c1ccccn1)CC2 144904264 DXHJJNHYCKRHJZ-VXKWHMMOSA-N 474.532 4.602 0 1 JJAF Cc1cccc(C(=O)NCCCN2CCC(NC(=O)/C=C\c3ccc(Cl)c(Cl)c3)CC2)c1 206760485 CPSGDTSEGGZTHE-CLFYSBASSA-N 474.432 4.716 0 1 JJAF Cc1noc(-c2ccccc2C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cccc(C(F)(F)F)n2)C3)n1 473170638 CXTRPQFEAHFOJF-VKJFTORMSA-N 458.440 4.531 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Br)c(O)c4[nH]3)CC2)cc1 586955637 UJUFUQSAICUVIG-UHFFFAOYSA-N 478.412 4.723 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc3cn[nH]c3cc2[nH]1 586996426 NJTUCICSIVCHKI-MRXNPFEDSA-N 470.371 4.880 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccnc(OC)c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055794 MVNBVHYDIAXLOE-KRWDZBQOSA-N 459.333 4.838 0 1 JJAF N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C[C@H]1c1ccccc1F 587153872 AXFWLHWIRPNTDM-JTSKRJEESA-N 490.482 4.863 0 1 JJAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1C 587328500 JHFOUDQPBDHLKB-ZJSXRUAMSA-N 473.447 4.799 0 1 JJAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587346100 AUWCYSNIIHMEEZ-AZGAKELHSA-N 464.445 4.656 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCCN(C(=O)OCc1ccccc1)C2 587598188 XBGSMTLJJHIQMN-KCWPFWIISA-N 459.498 4.915 0 1 JJAF CCOP(=O)(OCC)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609409 VLCSXRSJUMEHFA-XUZZJYLKSA-N 454.415 4.987 0 1 JJAF CCOC(=O)c1cn(-c2c(-c3ccc(OC)cc3)[nH]c3cccc(F)c23)c(C(=O)OCC)n1 587636143 RUHOSLLMJHBIAY-UHFFFAOYSA-N 451.454 4.522 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3cc(Br)ccn3)c(=O)c3ccccc23)c(O)c1 587666438 YMKPJLTYNJDFLM-UHFFFAOYSA-N 465.351 4.762 0 1 JJAF CCCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587688115 WHTPHFWRXGOUCY-PRWKNARSSA-N 482.191 4.885 0 1 JJAF CCOc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1C 587778721 QVNQATRKOPPPEK-UHFFFAOYSA-N 494.534 4.860 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cccc(C(=O)O)c12 587830008 ZVPZZENLWSHWTN-FNODVLLQSA-N 466.306 4.657 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587834966 URVTUWJZUKJQNH-APXPCNQMSA-N 468.322 4.678 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc(OC(F)(F)F)cc1 587868069 IYGKNOCCRZVJQI-LLVKDONJSA-N 475.345 4.979 0 1 JJAF Clc1ccc(CNc2ccnc(N3CCC4(CCN(C[C@H]5CCCCN5)C4)CC3)n2)c(Cl)c1 653845395 OJZLGTGMVQJHRD-OAQYLSRUSA-N 489.495 4.830 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(CCCOc3ccc(I)cc31)N(C)[C@@H](C)C2 962629760 PYTATOQREJOGJG-FPTDNZKUSA-N 479.358 4.601 0 1 JJAF Cc1ccc(OCc2nc([C@@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)cs2)cc1 962635573 JGYZVPFVKSALLP-JYFHCDHNSA-N 459.571 4.767 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3c(F)ccc(Cl)c3Br)N12 962658577 DKHVLBRCKHSXAP-GHTZIAJQSA-N 463.734 4.978 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(C=C(c4ccccc4)Oc4ccc(O)cc43)N12 962661287 HTCAYNWYHRQCQK-URLMMPGGSA-N 464.521 4.716 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]31C(c2ccc3c(c2)OCCO3)=COc2cc(O)ccc21 963044913 FHVRKLWQYVPWLK-LJAQVGFWSA-N 480.520 4.543 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CCc1cc(F)cc(F)c12 963072057 YSTASRCWTOSVPE-NOMHHCBYSA-N 498.526 4.633 0 1 JJAF Cc1cc(F)c([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1Br 963138831 IJNAMASBWQIZBM-GJZGRUSLSA-N 471.348 4.689 0 1 JJAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccccc2Br)C(=O)OC)cc1 1772608257 AAPHTITWODCEBW-OPAMFIHVSA-N 462.384 4.837 0 1 JJAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(C)c(NC(=O)C4CC4)c3)cc1CC2 1772646015 GWGCLLWXKPFEPG-UHFFFAOYSA-N 453.542 4.776 0 1 JJAF COc1ccc(-c2c(N=c3cc[nH][nH]3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857603257 ATPIYUHMIDIKFK-UHFFFAOYSA-N 474.524 4.921 0 1 JJAF CC(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc(OCC(C)C)cc2)CC1 1911582811 ZQGZJUIBIRDYCH-UHFFFAOYSA-N 455.574 4.583 0 1 JJAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356302412 UXBJAYAMBVGTFI-RBZQAINGSA-N 470.654 4.897 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)C2)C1 2356696549 FJJQNQUIZRSMKR-ILAFKRSKSA-N 460.699 4.839 0 1 JJAF COc1ccc2nc(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356756098 SMFVPULHZKWYMF-SJORKVTESA-N 461.484 4.746 0 1 JJAF CS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 198363245 DSFZKPFBCDIFLM-UHFFFAOYSA-N 479.642 4.507 0 3 JJAF CCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC 4043178 HNLZOGBEVFLLSL-IRLDBZIGSA-N 474.399 4.532 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4054980 KMUCKRMPYFZDHC-IFMALSPDSA-N 464.368 4.826 0 1 JJAF CCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)ccc1OC 6010210 FXAGEJXMLSHWAG-UHFFFAOYSA-N 486.476 4.898 0 1 JJAF CCC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13560319 XVUMUXQGASWUED-UHFFFAOYSA-N 481.983 4.961 0 1 JJAF COc1cc2c(cc1O)[C@@H](Cc1ccc(OC)c(O)c1Oc1cc(C=O)ccc1OC)N(C)CC2 14615805 FNSQOYOTFLMRDA-HXUWFJFHSA-N 479.529 4.500 0 1 JJAF biogenic O=C(/C=C/c1ccc(F)c(F)c1)N1CCC([C@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1 29045426 LYLLAMGMIKFFHN-WUATYOAZSA-N 493.598 4.938 0 1 JJAF COc1ccccc1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(Cc1ccccc1OC)C(C)=O 29394723 QOQGGOTYEUTHBP-VWLOTQADSA-N 499.611 4.504 0 1 JJAF COc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1 29399572 KZFXLWQRBUARLB-XMMPIXPASA-N 485.584 4.575 0 1 JJAF COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCCC5)c4)c3n2)cc(OC)c1OC 36348786 UBCISQZHXMDWEY-UHFFFAOYSA-N 487.560 4.862 0 1 JJAF OC[C@H](Cc1cn(Cc2cc(F)cc(F)c2)cn1)Nc1nccc(-c2cc3ccccc3s2)n1 45353845 QDIXDTILJLFZOH-NRFANRHFSA-N 477.540 4.897 0 1 JJAF COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1 66260115 RDLSBSRRDDSQMS-UHFFFAOYSA-N 467.319 4.735 0 1 JJAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1coc2ccc(-c3ccccc3)cc2c1=O 71341853 DNYBHRQYSKGYEZ-VWLOTQADSA-N 466.493 4.788 0 1 JJAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)CC1CCCCC1 95701685 UNVPWLOANXQNKP-UZINWLIJSA-N 490.710 4.535 0 1 JJAF Nc1nc(NCC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 100856992 BZFSXCDMICUCTC-BGYRXZFFSA-N 489.645 4.952 0 1 JJAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3noc(C(C)C)n3)cc2F)CC1 103226280 PVDFEHOTVBRHCY-XMMPIXPASA-N 479.600 4.731 0 1 JJAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCCN(C)CC4)CC3)cc12 114725253 CVANMTGFEANGLW-BGYRXZFFSA-N 457.688 4.590 0 1 JJAF COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2F)nc1OC 118435377 UNLHGMHBQYXFKE-UHFFFAOYSA-N 458.493 4.600 0 1 JJAF CC(C)(C)CCc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 142090811 FTPGWOJNMIQMNA-RUZDIDTESA-N 474.523 4.833 0 1 JJAF O=C(O)Cc1cc2c(c(-c3ccc(F)c4c3CN(C(=O)OCc3ccccc3)CC4)c1)OCO2 144044946 QYFQVYYKVLXLLZ-UHFFFAOYSA-N 463.461 4.543 0 1 JJAF O=S(=O)(Cc1ccccc1Cl)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1 168354378 UQIVUHVHYGBKKO-UHFFFAOYSA-N 464.978 4.915 0 1 JJAF CC(C)(C)N(C[C@H]1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169339418 MKKIOROUOXHJLH-CQSZACIVSA-N 470.454 4.952 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5c(C)nc6ccccc65)C4)cc23)ccn1 200824483 SHCHIYFBBFJWIK-ZTOMLWHTSA-N 494.599 4.695 0 1 JJAF Clc1cnc(NC2CCCC2)cc1-c1cnc(N2CCOCC2)c(NCC2CCOCC2)c1 204561103 PFNXRFGEEJAJQC-UHFFFAOYSA-N 472.033 4.827 0 1 JJAF CC(C)(C)NC(=O)C1CCN(Cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)ccc2F)CC1 210622210 XGYNFAMAMOJDJX-UHFFFAOYSA-N 480.506 4.619 0 1 JJAF O=C(c1cccs1)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccc(Cl)cc1 254047114 KXYYTQSPIIGMJY-BDTNDASRSA-N 482.968 4.989 0 1 JJAF COc1cc(Cl)ccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)ccc1OC 261172635 UCFDLNCYJXUYTM-IBGZPJMESA-N 454.910 4.673 0 1 JJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@@H](c4ccccc4)N4CCCCC4)ncc23)ccn1 261173020 UEHUSGAXYIFLEZ-QHCPKHFHSA-N 455.566 4.677 0 1 JJAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)c1 299883030 QROHVZMIEDUKOT-WGSAOQKQSA-N 475.593 4.585 0 1 JJAF Cc1oc2c(c1-c1nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]1)C(=O)CCC2 586903207 GUTXRCTWXZBXMV-UHFFFAOYSA-N 497.599 4.650 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c5c(ccc4[nH]3)CCCC5)cc2)cc1 586944959 UIUOJUYDYJXJHW-UHFFFAOYSA-N 459.571 4.790 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(Br)cnc3[nH]2)ccc1Cl 586962842 BFHQBKNRHPFLHJ-UHFFFAOYSA-N 477.775 4.505 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587048890 BYNNPELVBHBFAQ-BQYQJAHWSA-N 454.914 4.768 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(I)cccc2[nH]1 587181666 YWJRTKARNYRYRG-MRVPVSSYSA-N 492.102 4.607 0 1 JJAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334106 XIBSGWFHZFMYKG-FYYLOGMGSA-N 475.394 4.763 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334404 UNJPXISIQRQHLM-ZEQKJWHPSA-N 482.891 4.961 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587344953 OHFFZXBVYDFSMO-CKOJHNACSA-N 472.516 4.953 0 1 JJAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587346098 AUWCYSNIIHMEEZ-AOYPEHQESA-N 464.445 4.656 0 1 JJAF CC1(C)C(=O)Nc2ccc([C@]3(CCC(=O)O)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc21 587346209 HZDBPQVWOWARID-CUBQBAPOSA-N 489.499 4.880 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(C(C)C)ccc2Oc2nc(N)c(C(=O)O)cc21 587472576 KIFVWGMTCNCSEO-HHHXNRCGSA-N 474.513 5.158 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587668562 AAXVWXURHWSXOH-UHFFFAOYSA-N 474.513 4.589 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)N1 587713610 SZNPPASGYAWRPW-ADLMAVQZSA-N 480.321 4.722 0 1 JJAF COC(=O)C[C@]1(Cc2cc(F)c(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587718845 ONTWYQUKOUHXCD-SBKAZYGRSA-N 460.265 4.541 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3CC[C@H]1C 587740919 YVOHVIBVHGOIDU-HFXCSBFXSA-N 493.323 4.767 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H](NC(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587745877 XIVJQUCMOJKYPU-MRSQEDPASA-N 482.438 4.840 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849891 WUYLQPPKYLRLMX-YUNKPMOVSA-N 454.361 4.642 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3nc(Cl)c(C=O)s3)CC2)N1 587852713 NDWWLMSVLHVVKM-SNVBAGLBSA-N 458.784 4.541 0 1 JJAF CCn1cc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)c(C)n1 587869064 ZWSKFLXMUJAGEQ-UHFFFAOYSA-N 497.403 4.962 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(Cl)cc3Cl)c2O)c(O[C@@H]2CCOC2)c1 587926467 YWGSIWOVAMVWCZ-CQSZACIVSA-N 464.301 4.817 0 1 JJAF Cc1ccc(NC(=O)c2cnc3ccccc3c2)cc1OC1CCN(C(=O)c2cccnc2)CC1 653825859 GFZQZMZPEHWNKM-UHFFFAOYSA-N 466.541 4.874 0 1 JJAF CN1CCc2cnn(C)c2[C@]1(c1cccc(Br)c1)c1ccccc1CN1CCSCC1 963954394 JFHLQZHMDOBHOL-VWLOTQADSA-N 497.506 4.511 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](c1ccc(N)cc1)C2 1857552273 XNIHSNZTKXNOGK-CLRRHZRJSA-N 472.629 4.670 0 1 JJAF CCCc1nc(-c2cc(C)c(OCC[C@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)c(C)c2)no1 1857572593 KKEUBTUKMNPOLC-GOSISDBHSA-N 492.624 4.851 0 1 JJAF CC[C@@H](C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(C)=O 1857582272 YPADARJNCKXJPV-CQSZACIVSA-N 456.637 4.646 0 1 JJAF CC(C)c1cc(NS(=O)(=O)C2CCCCC2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12 1857766448 IDLLZLWDSZEPFP-UHFFFAOYSA-N 463.625 4.547 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@@H](OCC=Cc2ccccc2)[C@]13C 2356336445 KZJRSIIHPZNBNU-KADXBIFDSA-N 470.606 4.952 0 1 JJAF Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc3c(c2)OCO3)c1C(=O)NCCc1c[nH]c2ccccc12 199710158 LNJFPVLMNUBDSS-UHFFFAOYSA-N 492.535 4.677 0 3 JJAF COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1)SC2 839572 NHGLUMVRJDITTP-UHFFFAOYSA-N 458.458 4.715 0 1 JJAF Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O 3819040 VQEYGNWUFJMZPZ-UHFFFAOYSA-N 491.595 4.892 0 1 JJAF Nc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4036744 DEQUVAKGRUFSHB-IRLDBZIGSA-N 468.326 4.579 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCc1ccccc1Br 4050315 AQWXIEIQTYKKQX-FYYLOGMGSA-N 465.347 4.866 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 4054112 LMFJLPUGFZEUSE-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4154508 GJSFHPKVAJMOSJ-INOCPDNRSA-N 497.595 4.629 0 1 JJAF COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1 4238261 VFAMUMKJJOIOHR-UHFFFAOYSA-N 472.526 4.773 0 1 JJAF COc1cc([C@H]2COc3cc(OC)c4c(c3[C@@H]2OC(C)=O)CCc2cc(O)ccc2-4)cc(OC)c1O 13378532 ICFCQLYGQGOROO-PIIWDFAUSA-N 492.524 4.670 0 1 JJAF biogenic O[C@@H](CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1 14966925 IPWNCKFFJZRKSJ-SFHVURJKSA-N 458.381 4.789 0 1 JJAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCCC4)CC(=O)N32)cc1 15955173 AZGPYFMJMLKULC-SHQCIBLASA-N 457.574 4.584 0 1 JJAF biogenic CN(C)c1ccccc1CC(=O)N1C[C@H]2C(=O)CSC(c3ccccc3)(c3ccccc3)[C@H]2C1 29344429 IEUUCAURFSXHRZ-RPBOFIJWSA-N 470.638 4.629 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 40937470 SSFDPERWQHCWII-FQEVSTJZSA-N 453.533 4.657 0 1 JJAF in-vitro Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1 49068324 GGFPPLTUSBYFPC-UHFFFAOYSA-N 487.579 4.686 0 1 JJAF Cc1c(C(=O)NCCCN2CCN(c3ccccc3Br)CC2)cc(-c2ccccc2)n1C 58563911 MCHASZRLOYWYKB-UHFFFAOYSA-N 495.465 4.705 0 1 JJAF O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1cnc[nH]1 84634907 KKOSHWJEFBAPQK-IBVKSMDESA-N 484.531 4.907 0 1 JJAF COc1ccc(NC(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(F)c4)ccc2N(C)[C@H]3CO)cc1 95877576 LKUAXVOYSVABNS-HRNNMHKYSA-N 461.537 4.907 0 1 JJAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95893614 ZVKQXEMWIJBUQB-SGNDLWITSA-N 451.929 4.860 0 1 JJAF C=C(Br)C(=O)Nc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1 96905876 SWEMGBAYCFFIPY-AQTBWJFISA-N 457.349 4.813 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)[C@@H]1CC[C@H](C2)N1 113219049 WSPSSCWJQMVPSM-UZLBHIALSA-N 450.464 4.759 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCC(C)CC4)cc3)oc2c1 169117808 LLTHCLQVXOASPT-IBGZPJMESA-N 460.578 4.856 0 1 JJAF COc1cn([C@H](C[C@@H](C)F)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 220708194 ZQIKHBBWQGREQS-SPLOXXLWSA-N 497.910 4.675 0 1 JJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2CCC(O)CC2)[nH]c1C 220786409 BRJYPRNAXRATDU-UHFFFAOYSA-N 454.574 4.823 0 1 JJAF C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 253640572 ZSTFXESXNAUVHS-CFHNXLEQSA-N 477.693 4.594 0 1 JJAF CO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@H](C)N(C)C[C@H]1C 299857947 PCBUCYJGAZFAEG-LEMCLHJZSA-N 479.452 4.549 0 1 JJAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360537 OSRQSMUBLZGRHP-AHWVRZQESA-N 482.529 4.558 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(Cc4ccccc4Cl)c1SCC(=O)O)[C@@H](C2)C3=O 587452766 PGHPPIKPTGJBIW-HJPURHCSSA-N 484.961 4.567 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(F)cc1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567513 BABSZZIFOYKIML-NHZRIVAWSA-N 450.462 4.674 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CO)OC=C2OCc2ccccc2Cl)N1 587701234 WVAFTIIDAYJXMH-XMHCIUCPSA-N 480.761 4.936 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)c(F)c2)N1 587737827 HOPJSFCBGVGMMZ-ZKANADHPSA-N 464.091 4.956 0 1 JJAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587765402 TULBJVNZXLTQRU-QKAVXHIFSA-N 495.437 4.589 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587775617 SKGWSJLRBPVFOL-ASSNKEHSSA-N 497.368 4.939 0 1 JJAF C=CC(=O)N1CCC(Nc2ncnc(NC(C)C)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1 653827904 GQPMZGZKXUEGPG-UHFFFAOYSA-N 485.588 4.909 0 1 JJAF CCOC(=O)C1=CN2CCCc3cccc(c32)[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961618210 YLIQEGGWFOWSEJ-VWLOTQADSA-N 465.391 4.584 0 1 JJAF C[C@]1(c2cn(Cc3ccc(Cl)cc3)nn2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962627868 ICFVILLPRZNGPR-LEAFIULHSA-N 470.020 4.990 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3cc(Cl)ccc3Cl)([C@H]3CCOC3)N12 962671033 RQOWPDKQYUMGIO-XNWMQKSCSA-N 471.384 4.920 0 1 JJAF COc1c2c(cc3c1OCO3)CCN(C)C([C@]1(C)NCCc3cc(-c4ccccc4)ccc31)=C2 962671293 UDFGTJRSXKAXGJ-GDLZYMKVSA-N 454.570 4.981 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CC3(CCN(Cc4ccccc4)CC3)Oc3ccccc31)NCC2 962921832 FDHPLDWFXLJCHI-HKBQPEDESA-N 481.640 4.595 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC(=O)C[C@H](c3ccc(Cl)cc3)[C@@H]2n2cncn2)N1 962965215 ZINGOZZDERFELP-VBXGJKEFSA-N 459.981 4.920 0 1 JJAF C[C@H](F)[C@H]1COC(=O)N1c1cc(Cl)nc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CC2)n1 1857556076 WEGPNEGZXLJBMM-XHDPSFHLSA-N 495.317 4.893 0 1 JJAF COc1ccc(-n2c(C(=O)c3sc(=Nc4ccccc4)[nH]c3-c3ccccc3)c[nH]c2=N)cc1 1857774073 AYYNVPQMGBMBJL-UHFFFAOYSA-N 467.554 4.813 0 1 JJAF CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC[C@@H]3Cc1ccc(N(CC)CC)cc1O 1911572244 YHMRXDFCIHMDTB-HXUWFJFHSA-N 495.643 4.571 0 1 JJAF C[C@@H](CC[C@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356677456 DDUGSCXKUOFBQJ-IFBYPFJISA-N 450.704 4.915 0 1 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 72141289 XUBDRLPONKIAJS-JOCHJYFZSA-N 485.644 4.933 0 3 JJAF COc1ccccc1[C@H]1CN2C(=O)CN(CCc3ccccc3F)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135610 YUJRZPDKPTXOHN-YKGWIAGDSA-N 497.570 4.590 0 1 JJAF biogenic CCOc1ccccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4793435 BZCHSFWZLVCSHA-SVBPBHIXSA-N 467.569 4.804 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O 22940807 CVLNVCXWAROBFP-AZGAKELHSA-N 467.057 4.680 0 1 JJAF COc1ccc([C@H](O)CN[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 28131994 HKMINAQPDPJDOG-DGPALRBDSA-N 464.565 4.876 0 1 JJAF CC[C@]1(C[C@](O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21 28824213 RDHOUXJDBGOXKP-RPBOFIJWSA-N 486.538 4.552 0 1 JJAF CCN(CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NC4CC4)cc23)c(Cl)cc1Cl 37246116 HLKJXAYPYNVMSI-UHFFFAOYSA-N 494.448 4.860 0 1 JJAF Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1 40430607 ATXPCFTUFHGWSH-UHFFFAOYSA-N 468.918 4.791 0 1 JJAF CCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(OC)cc2)c1 45194333 KGQUINXFZZZFNU-CLOONOSVSA-N 460.574 4.714 0 1 JJAF COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H](C1CC1)c1c[nH]nc1-2 45317232 XJPBEJFYDYEHBO-FQEVSTJZSA-N 477.464 4.542 0 1 JJAF COc1cc(-c2nnc3n2CCCN3[C@@H](c2ccc(F)cc2)C2CC2)ccc1-n1cnc(C)c1 66111563 HHFHIXGKIMTFOU-XMMPIXPASA-N 458.541 4.948 0 1 JJAF COc1cc(N2C(=O)[C@H](c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2OC)cc(OC)c1OC 72119902 IXYUNAIDGKJASD-DHIUTWEWSA-N 479.529 4.610 0 1 JJAF CC(C)Cc1nc2c(NCc3ccc(F)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82185834 VOSKYWOXUOWMNK-UHFFFAOYSA-N 467.467 4.662 0 1 JJAF Cc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 84403453 MXDRKNALGWEWMP-UHFFFAOYSA-N 466.534 4.596 0 1 JJAF CCCNC(=O)c1ccc(OC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 84741099 ITFVSHNXSJUPPJ-UHFFFAOYSA-N 465.456 4.580 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC(C)C)C4CCOCC4)c(OC)nn23)c(OC)c1 95579222 WSQARFXTEBMJAN-UHFFFAOYSA-N 489.638 4.876 0 1 JJAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675635 VHAZZXZDVYBBQV-PFATUAPWSA-N 495.526 4.691 0 1 JJAF CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCC(=O)O)n1C 96937674 XKPWYDJLEWKHHX-UHFFFAOYSA-N 470.610 4.638 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccccc4C(F)(F)F)c3)ncnc12 114347242 LAQKCNTWJTZLBG-UHFFFAOYSA-N 465.435 4.612 0 1 JJAF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C(=O)O 138565922 KUYWDBVHKFAEJK-HTZWKTINSA-N 462.671 4.641 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)CCC)NC(=O)[C@@H](C)c2ccccc2)cc1 144230987 NGBWIDCSLVVVRR-MSNAGZIKSA-N 467.654 4.706 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCC(C)C)cc2)no1 169696230 LDPUCBSBIPMURW-PKTZIBPZSA-N 475.545 4.578 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCC1CC1 169696738 KHXDEFIWKFRPTM-RPWUZVMVSA-N 458.514 4.629 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cc5c(F)cccc5F)C4)cc23)ccn1 200856135 KQGOMZCPHNSIAO-WINIVTDRSA-N 476.527 4.858 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CCc2ccccc2)C1=O 201250381 SSKXUMRHDUORLO-WFHOHWNJSA-N 471.645 4.756 0 1 JJAF Nc1cc(-c2ccc(-c3ccccc3S(=O)(=O)NC3(CO)CCCC3)cc2F)cc2cc[nH]c12 224787646 CSPYMCYZSTWRSA-UHFFFAOYSA-N 479.577 4.807 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCC[C@H]2c3cc(O)ccc3N[C@@H]12 238754482 AWIZKVDSDWVHDG-PSLZBDSTSA-N 477.649 4.685 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 261071682 AFGPVEOKJNPCNZ-XVDSGGGISA-N 457.659 4.597 0 1 JJAF COC(=O)[C@@]1(Cc2ccccc2)OCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299822509 CXMRNHROHROMRX-QHCPKHFHSA-N 453.420 4.556 0 1 JJAF Cc1nc(C)c(CN=c2[nH]c(OCCCc3ccc4cccnc4n3)nc(Cl)c2C)s1 473111828 BHDICXXQWGGUNW-UHFFFAOYSA-N 454.987 4.501 0 1 JJAF CCCCOc1cc2nc([C@@H](NS(=O)(=O)CCCC)C(C)C)[nH]c2cc1Br 586933265 OLFNJLLTSWGSIP-SFHVURJKSA-N 460.438 4.921 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(Cl)c(Cl)cnc2[nH]1 586938564 WQLGUHOKXHWCNC-ZDUSSCGKSA-N 459.424 4.654 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3cccc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012781 ZILCCELLWLSXGU-FMMZJVGLSA-N 476.958 4.898 0 1 JJAF C[C@]1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C=C(c2ccccc2F)NO1 587158387 WZKVLUKGNHTMMB-HSZRJFAPSA-N 484.940 4.947 0 1 JJAF O=C1CC=C(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)NN1Cc1ccc(F)cc1 587162900 GFYCSCXVAWZNQT-UHFFFAOYSA-N 485.235 4.641 0 1 JJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2ccc(Br)c(O)c2[nH]1 587168158 TXLGATSQAKPYPQ-UHFFFAOYSA-N 468.329 4.699 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3ccnc(Br)c3[nH]2)ccc1Cl)c1ccc(F)cc1 587172101 ZTESVKFRTKVQHK-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1)OCc1ccccc1 587203074 HXEKJWPLJMEEDL-GOSISDBHSA-N 482.899 4.851 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cc(C(=O)OC)n(C(=O)OC(C)(C)C)c1)CC2=O 587469792 FRMDMXWCXWKLCP-VWLOTQADSA-N 457.523 4.987 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)c(=O)n(Cc2ccccc2)c1 587551433 FIOOKMWLWZQKHQ-DHLKQENFSA-N 459.885 4.959 0 1 JJAF CCOC(=O)CCOCCCOCCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587567142 FGTDWXIAPQLMKI-UHFFFAOYSA-N 453.564 4.759 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(I)ccnc1Cl 587572276 UVHGLAMHPYNIAN-MAUKXSAKSA-N 479.657 4.748 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587584077 VUPUPEUNKDXJKV-NAKRPHOHSA-N 473.525 4.732 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C[C@@H]1CN(C(=O)OCc3ccccc3)C[C@@H]1C2 587594504 MLWJBGGXGWUKOW-PCKBKVLSSA-N 471.509 4.771 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(c3cccc(Br)c3)COC2)N1 587678280 IZJFKSNGVHGCDJ-ZMZPIMSZSA-N 455.165 4.894 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 587768566 KTEYXOUCGOHQFF-MYYSRTQBSA-N 451.339 4.913 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc3ccccc3c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811302 WMLWYDKEKJBWBF-BSEYFRJRSA-N 470.338 4.917 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)N1 587838099 BAQWGNLUGHXNQJ-YBTHPKLGSA-N 466.328 4.719 0 1 JJAF O=C(c1nnc(-c2ccccc2Cl)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653727857 ZLHZWHORQLVLGW-UHFFFAOYSA-N 466.969 4.669 0 1 JJAF CCOC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@]12N[C@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962638807 NQVPGRIXQZSZDU-HCWCBTOOSA-N 477.479 4.526 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(c1ncc(F)cc1Cl)N2C(=O)OC(C)(C)C 962713020 SELDUKIKMXZOCU-DNQXCXABSA-N 478.923 4.928 0 1 JJAF C=Cn1c([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc2c1CCN(Cc1ccccc1)C2 962976730 ODDYSROZIAHOPY-CJFMBICVSA-N 483.946 4.767 0 1 JJAF COc1ccc([C@]2(C[C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963635723 OACHOJVOLXKVDL-HJLYDUBWSA-N 453.579 4.771 0 1 JJAF CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1 1772582111 OQIPUFLUOISQTD-UHFFFAOYSA-N 461.444 4.855 0 1 JJAF N=c1[nH]c(-c2ccc3c(c2)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N3)cs1 1857617031 KQALMYPOYXGJBX-UHFFFAOYSA-N 493.180 4.946 0 1 JJAF CC(C)(C)n1nnnc1[C@H](c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)C1 1857656555 QYTVJBAYBZGPHP-NRFANRHFSA-N 465.399 4.820 0 1 JJAF O=S(=O)(c1cccc(Br)c1)n1cc(C2=CCNCC2)c2ccc3ncccc3c21 1857751506 YCWGPUSBNIFTNN-UHFFFAOYSA-N 468.376 4.566 0 1 JJAF CCCCCC=CCC=CCC=CCCCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 2356285175 QYXNIRQICOBIAE-QFIPXVFZSA-N 475.563 4.572 0 1 JJAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@H](CC[C@@H]4C(C)(C)[C@H](O)CC[C@]43C)[C@]1(C)C[C@H]2O 2356682193 OEBJXRRXJFMAOZ-HBVBPOGZSA-N 460.699 4.693 0 1 JJAF COc1ccc(C2=NO[C@H](Cn3nc(C(=O)NCc4ccc(C)cc4)cc3-c3ccccc3)C2)cc1 36384184 YSHKDIUYMQVUPN-VWLOTQADSA-N 480.568 4.990 0 3 JJAF CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 38150984 JNLRDLXILRYUQT-QJRKVKFXSA-N 472.629 4.757 0 3 JJAF O=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(CC3CCCCC3)C[C@H]2O)nn1)c1ccccc1 61923973 PGOUIMJRWRNNGN-ZONZVBGPSA-N 474.605 4.564 0 3 JJAF COc1cc(F)ccc1Oc1cccc2c1S(=O)(=O)N(C1CC1)C[C@@H](COCc1ccccc1)O2 72137727 UDIBCZGNMWSXEQ-NRFANRHFSA-N 499.560 4.758 0 3 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 768811 FJWGBHSUWKSFTG-FSODHHQYSA-N 453.341 4.748 0 1 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)ccc1OC 4075671 YVMPQMUYGZGXFH-XCZPVHLTSA-N 487.600 4.611 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4211211 KPPLLYHNFPVXHJ-LSQMVHIFSA-N 464.949 4.680 0 1 JJAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC 13474781 OAVBAZINNJPEFY-UHFFFAOYSA-N 469.545 4.668 0 1 JJAF CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC(=O)CC)cc(O)c1C(=O)OC 14594425 SVZPKNCJOOEINT-UHFFFAOYSA-N 472.534 4.757 0 1 JJAF biogenic Cc1ccsc1[C@@H](c1c(C)noc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 26506519 FWKSKOOTTWTYRF-HSZRJFAPSA-N 485.617 4.702 0 1 JJAF CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1cccc(OC(=O)/C=C/c2ccccc2)c13 26961947 UCEYZOMMMQJYCR-QFQHHULESA-N 471.597 4.722 0 1 JJAF CO[C@H](CNc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1)c1cccc(Cl)c1 28703582 UDEUTOREOCQEBQ-OAQYLSRUSA-N 474.952 4.865 0 1 JJAF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@@H]3O 32296813 LKBSFVITHXLCDA-MEKJSECDSA-N 470.694 4.923 0 1 JJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1CCc2cc(O)ccc2C1 35833809 WXGDFQBKLWJZDU-ZDGQEMPXSA-N 464.650 4.643 0 1 JJAF CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(N[C@H](C)C(C)(C)C)n2)c1 58564015 ZHYHFCBQJDBXHS-GOSISDBHSA-N 477.613 4.982 0 1 JJAF COc1cc(-c2nc(NCCc3ccc(Cl)cc3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82144024 RHQUQABVVQMBCO-UHFFFAOYSA-N 496.995 4.713 0 1 JJAF COc1cc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCN2CCCCC2)ccc1O 82180126 GHXPEZRPAONFKG-UHFFFAOYSA-N 472.593 4.614 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CC[C@H]2CCCN2C)cc1 82189243 NVLNLYUNEQHVIO-JOCHJYFZSA-N 476.625 4.899 0 1 JJAF C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@H]1O 85593564 WVGYQXMBSRSMKY-MLZFCRCYSA-N 484.548 4.933 0 1 JJAF biogenic,in-vitro CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2)cn1 96909593 KFUVIZVOSZWILY-KDYSTLNUSA-N 474.605 4.545 0 1 JJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCC(O)CC4)c(C(=O)O)c3)cc12 114712710 WALWYHFACVQRBG-UHFFFAOYSA-N 482.606 4.823 0 1 JJAF CCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1 115233001 OQXUVCKPVBBDSB-UHFFFAOYSA-N 454.367 4.967 0 1 JJAF Cc1ccc(CNC(=O)[C@H](CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 169349932 RCURIJNJFSBELZ-NDEPHWFRSA-N 453.630 4.927 0 1 JJAF c1ccc(CN[C@]23[C@@H]4[C@H]5C[C@H]6[C@@H]4[C@](NCc4ccccc4)([C@@H]4[C@H]6[C@@H]5[C@H]42)N3Cc2ccccc2)cc1 195412037 XJBLVGYTMDTSJO-UVVQWERBSA-N 459.637 4.862 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CC[C@@](CO)(Cc5ccccc5F)C4)cc23)ccn1 203719238 ZBEXXGAUVYTBCL-KDYSTLNUSA-N 458.537 4.576 0 1 JJAF CCN1CCC([C@H]2CCCN2c2ccc3c(c2)OCCn2cc(-c4nc(C)nn4C(C)C)nc2-3)CC1 204417188 CTRQDHPPQRZZRR-RUZDIDTESA-N 489.668 4.791 0 1 JJAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccc(F)cc4)c3cn2)C1 219772120 SIKWFCKLUCTTNP-GOSISDBHSA-N 492.530 4.698 0 1 JJAF COc1ccc(Cl)cc1CN1C(=O)C2(CC2)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 299859717 YHZQDRWNYAOOEG-UHFFFAOYSA-N 476.916 4.878 0 1 JJAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(CSc3cccc[n+]3[O-])[nH]c12 586969546 MBIIVKMQIUGIDE-UHFFFAOYSA-N 462.428 4.899 0 1 JJAF O=C(O)[C@H]1[C@@H](c2nc3ccc(O)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011022 PYEKTJZDTISSJX-RDDMENKBSA-N 476.958 4.898 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587182270 NSIPWHXVIXEHSE-CYBMUJFWSA-N 456.287 4.513 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc1)O2 587393147 CLEOVRBPVSLOKV-XMMPIXPASA-N 454.530 4.825 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCc4cc(Br)cc(Br)c41)[C@@H](C2)C3=O 587416710 CSGRRFSXHBWLAC-DJJJIMSYSA-N 450.126 4.809 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2cccc(Cl)c2Cl)nn1 587544200 MKHQHCMUJKPZEA-XMSQKQJNSA-N 454.269 4.983 0 1 JJAF COC(=O)c1nn(-c2ccccc2)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552088 NKMYTAOKMXYUDR-XXBNENTESA-N 476.872 4.721 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(OC)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553850 BRTWSGKCVXVYRN-CLOONOSVSA-N 488.414 4.628 0 1 JJAF CCCn1nc(C)c2c(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc(C)nc21 587660454 FERRFBBDAOPCTM-UHFFFAOYSA-N 455.493 4.663 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2cccc(Br)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587676210 DAMAAAZLJXBUGH-JGRMJRGVSA-N 485.191 4.938 0 1 JJAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587700506 BMOMDEVTLVSIDP-BIBXISHDSA-N 490.291 4.905 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587703512 QPYFSIOCTLBCJE-GTJPDFRWSA-N 468.750 4.807 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(I)cc2)N1 587736985 CQCRXVZITSAUGA-BTDLBPIBSA-N 460.128 4.991 0 1 JJAF Cc1ccc2c(c1N)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O 587742867 BMBSZVYDOCDTBB-YEBMWUKDSA-N 451.339 4.849 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)n1 587763061 HQLIRTVALUMQEJ-LRTDBIEQSA-N 458.331 4.647 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)N1 587765204 ISVFOBGSRKTUDY-IQGLISFBSA-N 495.440 4.929 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587793588 RGEZPLZLKAUYFC-BIBXISHDSA-N 461.331 4.878 0 1 JJAF COC(OC)c1oc2ccc(O)cc2c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587826991 HRNPSVLEWHKPAJ-DGIBIBHMSA-N 450.304 4.955 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)N(CC)CC)cn1 587858915 DGMLNORBGCSUOR-UHFFFAOYSA-N 469.394 4.670 0 1 JJAF Cn1nccc1-c1oc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1Br 653883174 VXNSAZRIDHQMTC-UHFFFAOYSA-N 498.208 4.758 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](c1ccc(N)cc1)(C1CCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622242 AOTSOGRRNYURTL-HOFKKMOUSA-N 464.562 4.762 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccccc2Br)c2ccsc2CCN1Cc1ccco1 962712969 OSESJOHEEOCALX-QFIPXVFZSA-N 474.376 4.803 0 1 JJAF CC(=O)Oc1cccc([C@@]2(c3ccc(OC(C)C)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963237068 UEFONKMRLWXEMR-MFMCTBQISA-N 496.563 4.838 0 1 JJAF COc1ccc([C@@]2(c3ccc(C(C)(C)C)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1OC 963507721 JFYVTQZBXIKCQS-PZGXJGMVSA-N 475.585 4.906 0 1 JJAF CCOC(=O)Cc1c(C)[nH]c([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1C 963841900 SFBXQGDMTLGJKI-CLOONOSVSA-N 484.593 4.771 0 1 JJAF O=C(Nc1cn2nc(-c3cn(C4CC4)nc3-c3ccc(F)cc3)ccc2n1)c1ccnc(F)c1 1772634021 HYIZPUTXBKMJEV-UHFFFAOYSA-N 457.444 4.520 0 1 JJAF C[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1 1857551408 HTDMRGOZZHCMHP-NSHDSACASA-N 486.372 4.553 0 1 JJAF Cc1nc2cc(NCc3cn(-c4ccc(F)c(Cl)c4)nn3)ccc2c(=O)n1-c1ccccc1 1857571815 MDKFNIIBMBEZSF-UHFFFAOYSA-N 460.900 4.679 0 1 JJAF O=C(CC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1857617289 SBFUNDUDPSHMEO-FNORWQNLSA-N 487.388 4.791 0 1 JJAF S=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1 2356395041 KYOIMLLHKBBHOM-OBDYRVMHSA-N 462.707 4.638 0 1 JJAF CCCCC[C@@H](OC(C)=O)C1([C@@H](CCc2ccc(O)c(OC)c2)OC(=O)CNC)CCCC1 2356455331 OTVSZUGSJRMJKZ-DNQXCXABSA-N 463.615 4.537 0 1 JJAF CCOC(=O)[C@@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)NCc1ccccc1 203469393 RHFCNOOKWOCRDF-QDPGVEIFSA-N 495.019 4.665 0 3 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](NCc1ccc(OC)cc1)CC1(CCCCC1)O2 2491383 WIJQLHHYFZBFDP-DEOSSOPVSA-N 452.595 4.778 0 1 JJAF CCn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 13586580 ZJCRMGAAPIMSFZ-QVDUQQMDSA-N 468.597 4.580 0 1 JJAF COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccccn2)c1-c1ccc(F)cc1 13833975 WDSUHJDFSGRQSL-NGSBPTJYSA-N 452.526 4.625 0 1 JJAF CC(C)c1nn(-c2ccc3ccccc3n2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 26187370 IKERBZCMHBAVGU-ITWZMISCSA-N 489.547 4.950 0 1 JJAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2cccc(C)c2)=NN1 29203815 MYCPVZBCLRLHFR-UHFFFAOYSA-N 460.404 4.713 0 1 JJAF COc1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 35017485 HIIFQIMJGPONBP-UHFFFAOYSA-N 455.297 4.880 0 1 JJAF Cc1cc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)cc1Cl 40897191 OOCYKKXXRADBNW-UHFFFAOYSA-N 489.852 4.981 0 1 JJAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)Nc2ccccc2)cc1OC 40950096 RLFWDBHTXGQMCU-HSZRJFAPSA-N 476.573 4.502 0 1 JJAF CCOc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 45189924 PMRQUNNZGSYKFK-UHFFFAOYSA-N 459.590 4.751 0 1 JJAF CCCCc1cc(OC2CCN(CCCCS(=O)(=O)NCCC)CC2)c2ncccc2c1 59026552 BFEIADQANSGVFP-UHFFFAOYSA-N 461.672 4.530 0 1 JJAF CCn1nc(C)cc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72186170 LQGNGAISJJTDRZ-QHCPKHFHSA-N 471.527 4.609 0 1 JJAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(c5ccccc5)C4)c4ccccc43)c(F)c2)cn1 95587480 OVEKIOWMYPPTMF-MUUNZHRXSA-N 452.533 4.921 0 1 JJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4C(=O)CN(C)C4=O)cc3)cc12 114710884 WMFGAUPSKNWXAN-UHFFFAOYSA-N 451.552 4.562 0 1 JJAF C[C@@H](Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739514 VHLDYNXCKWYMLI-CQSZACIVSA-N 490.387 4.811 0 1 JJAF NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(OC(F)(F)F)cc3)nc2c1 117133424 OEDVPJOHKMEERN-KPKJPENVSA-N 459.449 4.946 0 1 JJAF O=C(NCc1nnc2ccccn12)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710476 KXSUSTYUGRAXDI-HXUWFJFHSA-N 483.553 4.974 0 1 JJAF Cc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 195389967 YRWZXEGWPOHWEO-CYXNTTPDSA-N 462.569 4.849 0 1 JJAF O=C(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)Nc1ccccc1 203384399 FRTWCYIAYBQRMN-UHFFFAOYSA-N 473.537 4.893 0 1 JJAF COc1cc(C(F)F)c(F)cc1-c1nc(C)nc2cc(S(=O)(=O)Nc3nccs3)ccc12 225076273 FDBFFTMTVDZFKU-UHFFFAOYSA-N 480.493 4.948 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccnc(C(=O)N3CCCC3)c2)CC1 261149388 ONQSXVPORWWMFO-SAABIXHNSA-N 492.498 4.728 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299885847 WDDNEAFBZWZQKA-LLUDDFSJSA-N 451.951 4.682 0 1 JJAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587096059 CVMFLLJKAOGTOC-GOSISDBHSA-N 458.514 4.762 0 1 JJAF Cc1ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c(F)c1 587146759 VMJVBVLNQBNCTL-UHFFFAOYSA-N 468.471 4.600 0 1 JJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)o2)c1 587156899 AVXPPSZPRRXLPF-UHFFFAOYSA-N 491.630 4.714 0 1 JJAF COc1cc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2cc1F 587218773 LFEHMTRHIZNTNZ-KRWDZBQOSA-N 457.502 4.800 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)CC1 587515901 XFPSEYUTGGNUDS-QFIPXVFZSA-N 452.551 4.922 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)cccc1N1CCOCC1 587537864 BIMGPYISXBCFFN-XUZZJYLKSA-N 482.330 4.694 0 1 JJAF O=C(O)c1ccccc1CN1N=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585821 GQQXVUYINDZYRZ-ABYGYWHVSA-N 492.487 4.954 0 1 JJAF COc1ccc(C2(c3ccc(OC)cc3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)c1 587599486 GBAONIOCDYNQGK-VWLOTQADSA-N 486.476 4.726 0 1 JJAF Cc1cc(Br)c2ncc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)n2c1 587677456 ALNZEOYHPBVYTB-BMLIUANNSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(Br)c(Cl)cc12 587681624 QNAQSICAMDDNTN-BWKAKNAASA-N 474.555 4.734 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587693877 FVWYKEUUCXGJNC-QKVFXAPYSA-N 468.750 4.542 0 1 JJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nncn1C 587849061 ZBBGPNHYHMNKHH-XMHCIUCPSA-N 491.430 4.815 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2ccccc2Cl)([C@H]2CC[C@H](C(=O)O)CC2)N1 962631320 KGIZXWXWVQIMFI-WYGAWGAYSA-N 497.897 4.972 0 1 JJAF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1cccc(OC(F)F)c1)N(C)[C@H](C)C2 962637723 TWCATEFMKMOKMR-MCMMXHMISA-N 473.438 4.947 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccc(Br)cc2OC(F)(F)F)N1 962973221 JPBBMCXLTQXSOM-IAQYHMDHSA-N 486.618 4.968 0 1 JJAF CC(C)(C)OC(=O)COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188392 MLYDVFSPASMVBW-OXQOHEQNSA-N 485.886 4.768 0 1 JJAF COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5C[C@H](C)N[C@H](C)C5)cc4)n[nH]c3c2)c1F 1772571003 UVKSSOACQPJGBB-IYBDPMFKSA-N 491.542 4.956 0 1 JJAF COc1ccc(CNc2nc3ccccc3nc2NCc2ccc(OC)c(OC)c2)cc1OC 1857543975 IXYDPTAYGOWTBO-UHFFFAOYSA-N 460.534 4.888 0 1 JJAF COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1 1857587366 LMWVEVSLAFDIRE-QFIPXVFZSA-N 496.493 4.531 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NC5CCNCC5)cc4)cc3n2)cc1Cl 1857592785 LOXHYOWPHFOLTB-UHFFFAOYSA-N 490.991 4.821 0 1 JJAF COc1ccc(S(=O)(=O)n2c3c(c4cc(OCc5ccccc5)ccc42)C[C@H](C(=O)O)CC3)cc1 1857757319 NDDDGGIGXOCUMH-LJQANCHMSA-N 491.565 4.655 0 1 JJAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)NCc1ccco1 2356315243 HKFRBSARUKTRHK-MRBNAHHJSA-N 480.630 4.525 0 1 JJAF CCC=CC[C@H](O)[C@H](C=CC=CC=CCC=CCC=CCCC(=O)O)SC[C@@H](N)C(=O)O 2356340044 GFHRZNBJDWPKHL-VJBWXMMDSA-N 463.640 4.643 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2C(=O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356459292 GUHNCDVCONDVGR-IGTXDXTESA-N 486.693 4.853 0 1 JJAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2356617548 IUGGQXPJROHTFH-CQSZACIVSA-N 463.431 4.515 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)[C@@H]1C[C@H]1C 2356800057 PQDFMOXERSSBFP-OKAJVYFFSA-N 462.715 4.771 0 1 JJAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)CC3=C(N[C](C4CCNCC4)S3)[C@H](C)[C@H]2[C@@H]1O 2356825164 VZDTYNMSIMCXFQ-HNVWYFNCSA-N 496.741 4.751 0 1 JJAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 760197 CKKKRTYQKNSWSA-VWLOTQADSA-N 457.574 4.850 0 1 JJAF C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 2114059 FLSNPFCYQLVSFF-NIYFSFCBSA-N 459.933 4.646 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153690 AXCMRIQGKLAJQM-WIDNXDAUSA-N 497.595 4.581 0 1 JJAF O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(SC(F)(F)F)c1 13601633 SHKCMOMRFTZMOF-HXUWFJFHSA-N 455.461 4.844 0 1 JJAF O[C@@H](CNCc1ccccc1OCc1ccccc1)c1cccc(I)c1 14966790 IFXGTDNEENMFTO-NRFANRHFSA-N 459.327 4.693 0 1 JJAF CN(CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O 28521120 NUXYCVQITJEHTB-UHFFFAOYSA-N 450.970 4.655 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)c(F)c23)c1 34357719 DZAUZGQGZFBFOY-UHFFFAOYSA-N 473.957 4.642 0 1 JJAF CN(CCC(=O)N1CCN(c2cccc(F)c2)CC1)CCC1c2ccccc2-c2ccccc21 40897429 DUAFNWPDFMFEEG-UHFFFAOYSA-N 457.593 4.999 0 1 JJAF Cc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 40899830 ZGPQYEAKVIJPJJ-UHFFFAOYSA-N 457.588 4.799 0 1 JJAF FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cccc(CNCCN5CCNCC5)c4)cc3)nc2c1 45229175 HZVYJBBUTXNESR-UHFFFAOYSA-N 479.550 4.911 0 1 JJAF C[C@@H](CCc1ccccc1)NC(=O)/C=C\C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 49808423 JFUNHORESBIAIM-DRSJLOCZSA-N 481.640 4.614 0 1 JJAF COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 58538488 GGFFYPZLKOGVGG-FQEVSTJZSA-N 474.520 4.749 0 1 JJAF COC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1 66156767 FDGDHDCUVUIVMC-UHFFFAOYSA-N 459.590 4.990 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2CC2CCCCC2)cc1 72103485 TYRBSCKTXSUCNL-UPRLRBBYSA-N 488.632 4.873 0 1 JJAF COc1ccc(CNc2nc(N3CCC(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC 82136463 WZOIUTXCZIVFMD-UHFFFAOYSA-N 452.555 4.513 0 1 JJAF Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)n1 84688447 WPGFPYYXISIFFS-UHFFFAOYSA-N 484.947 4.971 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4cccs4)nc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094302 RDKBQYZXIHUFON-HDICACEKSA-N 462.627 4.825 0 1 JJAF CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100419949 VUDMLJPTMCGJLN-HNSKJHPRSA-N 457.926 4.834 0 1 JJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(Cl)cc1 115068998 ULALCBUGNVGAOF-RCZVLFRGSA-N 451.014 4.884 0 1 JJAF CCN(CCO)CCCCC[C@H]1CC[C@@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 146539944 OCRKFUIPATUNNJ-XUTJKUGGSA-N 478.621 4.759 0 1 JJAF CN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1 169325468 SINWNRPVOPGVAE-UHFFFAOYSA-N 459.985 4.786 0 1 JJAF Nc1ncnc(N2CCC([C@H](NCC3CCNCC3)c3ccc(F)cc3)CC2)c1-c1ccc(F)cc1 219319382 VKELGBPBEFRIIA-AREMUKBSSA-N 492.618 4.551 0 1 JJAF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCCO)sc23)c1 219987735 GQJQBSYNAYJCMF-UHFFFAOYSA-N 452.488 4.782 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(OC(C)C)c(Br)cc2[nH]1 586934967 DWWJZWLGZUDAOS-MRXNPFEDSA-N 498.468 4.885 0 1 JJAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1)N1CCC1 586955384 HGIKKUSQFUAULW-UHFFFAOYSA-N 450.269 4.950 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3cnccc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010484 KSKDQNSIWXJFLJ-LUWVTFKDSA-N 461.947 4.588 0 1 JJAF Clc1ccc(-c2nnc(CCc3nc4c(I)cnc(Cl)c4[nH]3)o2)cc1 587075692 GYNJSUZKVNTJSY-UHFFFAOYSA-N 486.100 4.705 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)cc3F)[nH]c2c1 587148059 YVPWTCYVGPXCPI-UHFFFAOYSA-N 497.548 4.821 0 1 JJAF CC[C@H](c1nc2cc(Br)cc(F)c2[nH]1)n1cc(I)c(C)n1 587184533 AVABDXCYKIPXDY-GFCCVEGCSA-N 463.092 4.573 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332564 RIOJLJLJDSJOFF-RDGATRHJSA-N 468.864 4.571 0 1 JJAF COC(=O)c1ccc(COc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587445156 XMIHFYTUMDWJIQ-FQRUVTKNSA-N 460.482 4.558 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546072 NQVBZLSROWXBRL-ZJSXRUAMSA-N 483.314 4.965 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cncc4ccccc34)c(=O)c3ccccc23)c(O)c1 587664222 CMQRUVNYBTXFNS-UHFFFAOYSA-N 464.525 4.852 0 1 JJAF COc1ccc(-c2ccc(CCC(=O)O)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1 587944307 ADFSNPADBXVACE-UHFFFAOYSA-N 492.532 4.640 0 1 JJAF COc1ccc(N2C(=O)CC[C@H](C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)[C@@H]2c2ccc(F)cc2)cc1 621441640 STICLEAAGZQMRJ-IHHGCNLJSA-N 495.639 4.803 0 1 JJAF CC1=COc2ccc(Br)cc2[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962643222 PQETWWUHHCVJTF-DNQXCXABSA-N 465.347 4.636 0 1 JJAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)ccc1OC(=O)c1cccs1 962697181 LPSPGXBZEWNLEC-OXJNMPFZSA-N 495.450 4.822 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2cc(F)cc(F)c2Br)c2scnc2C[C@@H]1C(=O)O 963133631 BRYRGRJBQQEJHA-OCCSQVGLSA-N 475.311 4.520 0 1 JJAF CC1(C)COC(CCC[C@@]2(c3cc(F)ccc3F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963228007 HQWLOMAOXUPDTL-CUBQBAPOSA-N 496.554 4.925 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CC(C)NC(=O)Cn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587759784 VNJQLFXIPMGIHC-FATZIPQQSA-N 458.375 4.691 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587791768 GMRVBNZYWYDOBA-GIPWTMENSA-N 475.314 4.785 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849889 WUYLQPPKYLRLMX-ODXCJYRJSA-N 454.361 4.642 0 1 JJAF Cc1cc2c(cc1F)[C@]1(C=CN(C[C@H]3CCCO3)C(=O)[C@@H]1Cc1c(F)cccc1Cl)NCC2 962147347 OUWOEFUCGDHWHB-JDITYXQVSA-N 472.963 4.661 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(C)c(C)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962690501 AXMPDYWNIXFSLT-OFNKIYASSA-N 467.459 4.647 0 1 JJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]21CCCC=C1NNc1ccc2c(c1)OCCO2 962720175 ZVJNJTWRBMZPKS-BCHFMIIMSA-N 467.610 4.840 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cc(OC(F)(F)F)ccc2F)N1 962931894 ZGYRKEHCEODJMH-LEWJYISDSA-N 463.383 4.911 0 1 JJAF C[C@@]1(c2cc(Br)c(O)c(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963239422 WQEMMFZCZPHSPV-PXNSSMCTSA-N 481.268 4.584 0 1 JJAF C[C@H](NC(=O)C1CC(F)C1)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772608348 KCZFCDFKEQVKLB-FBQKUBQRSA-N 488.550 4.695 0 1 JJAF Cc1ccc(CN(Cc2c(F)c(F)c(F)c(F)c2F)c2cccc(S(N)(=O)=O)c2)cc1 1857635540 YALORCCLBOHHSE-UHFFFAOYSA-N 456.436 4.545 0 1 JJAF CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O[C@@H]1O[C@](C)(CCC=C(C)C)[C@@H]1CC=C(C)CC1 2356761558 OLZQPRLALKGOBH-HLNUDJFDSA-N 494.625 4.794 0 1 JJAF O=C(OCc1cn([C@@H]2CN(CC3CCCCC3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 61923808 UATNOEAMBKKVFN-ZONZVBGPSA-N 474.605 4.564 0 3 JJAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4055724 IJMVAAQZOVCWNU-AOYPEHQESA-N 475.976 4.714 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCc1ccc(F)cc1 4207511 SRSXHKLYTQYQRN-ISKFKSNPSA-N 452.913 4.938 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207610 YCHPJFLRUPCIJW-XODKDNOYSA-N 451.325 4.644 0 1 JJAF O=C(COc1ccc(F)c(F)c1)N[C@@H]1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 13983804 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CCOC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(C(F)(F)F)cc1 103219515 LLJWMVFWLIWEOR-UHFFFAOYSA-N 477.411 4.992 0 1 JJAF CC(C)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CNCCO1 114822664 VKZGMXBQSCMMFS-HNNXBMFYSA-N 463.365 4.835 0 1 JJAF O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1 167575447 MUXUXJVUYNINEW-QHCPKHFHSA-N 462.525 4.533 0 1 JJAF NC1(c2ccc(-c3nc4n(c3-c3ccncc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1 169703858 VJOYLHMPZGMJLH-UHFFFAOYSA-N 468.532 4.857 0 1 JJAF COC(=O)C1=CCC[C@H]1C1=C(C)C2=Cc3c(C)c([C@H]4CCC=C4C(=O)OC)c(C)n3[B-](F)(F)[N+]2=C1C 195387377 DKESDYGEUHMTJD-KDURUIRLSA-N 496.363 4.972 0 1 JJAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(OC2CCOCC2)c(-c2cncnc2)c1 205927155 WBDUCQHSAOGZPU-UHFFFAOYSA-N 476.867 4.517 0 1 JJAF CC[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 213416849 QZATUGXXMHCJRV-LSQMVHIFSA-N 466.622 4.899 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 299876086 FASNTVJUKHNWIA-ZHUQFMPJSA-N 497.792 4.857 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(Br)c(C)c2[nH]1 586979612 GPFMOKJYYCIRNT-UHFFFAOYSA-N 454.118 4.796 0 1 JJAF CCOC(=O)[C@H]1C(=O)Cc2nc3ccc(O)c4c3c(c2[C@@H]1c1ccccc1)-c1ccccc1C4=O 586989793 QSHHOCKCXJFVJA-CUNXSJBXSA-N 463.489 4.588 0 1 JJAF CC(C)Oc1cc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2cc1Br 587023472 CBPHXUBWLXXBAD-UHFFFAOYSA-N 487.383 4.597 0 1 JJAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(Br)ccc(Br)c2[nH]1 587173901 AIHCHYXINCOOOQ-CYBMUJFWSA-N 452.125 4.951 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351532 MXADDODSDYTWDU-OZXSUGGESA-N 450.462 4.748 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1coc4c(Br)cc(Br)cc4c1=O)[C@@H](C2)C3=O 587417728 PGIXDEUORWQCGN-JEOXALJRSA-N 492.119 4.815 0 1 JJAF COc1cc2c3c(c1)O[C@]([C@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)[C@@H](C2)C3=O 587420521 IKPYOBFPGLFFGP-JKFKMHIGSA-N 453.926 4.750 0 1 JJAF CCOC(=O)C[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542502 YKNZQECDWKSHFM-QPPBQGQZSA-N 483.314 4.965 0 1 JJAF 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JJAF COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)NCCCN2CCCC2=O)cc1 2484810 DUBVMXGGXIXOPH-UHFFFAOYSA-N 471.916 4.552 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC(C)(C)O2 2488796 FFRWSKHTRFWDEF-JOCHJYFZSA-N 453.583 4.669 0 1 JJAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1cn(C)c2ccccc12 2498697 VBCDOQYDLIKVGZ-WUFINQPMSA-N 496.586 4.577 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154447 VHCKRWRNUWKWHL-IFMALSPDSA-N 474.435 4.985 0 1 JJAF COc1cc(O[C@H](C)c2ccncc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1 26832360 RBQFEXQGZPKVGQ-LJQANCHMSA-N 487.556 4.992 0 1 JJAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1 28887180 HXMSGYRSZQMYBZ-UHFFFAOYSA-N 465.981 4.861 0 1 JJAF CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 29048058 CRPSLFMUGWFWGH-UHFFFAOYSA-N 456.590 4.650 0 1 JJAF CC(C)c1ccc(NC(=O)Nc2ccc(Cn3ncc(N4CCCNCC4)c(Cl)c3=O)cc2)cc1 45192296 MKKMLRMRXHRKEC-UHFFFAOYSA-N 495.027 4.512 0 1 JJAF C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc(C)cc2)c2ccc(F)cc21 58590768 KVPIGWRUSNHUFQ-JCMHNJIXSA-N 461.518 4.712 0 1 JJAF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccccc3F)s2)c1 82176094 PFKRTVJQGUWEOX-UHFFFAOYSA-N 493.564 4.638 0 1 JJAF COc1cc(CCC(=O)[C@H]2C(CCc3ccc(O)cc3)=NC(=O)N[C@H]2c2ccccc2)ccc1O 169729760 LMMIIMCHZOQQFZ-SXOMAYOGSA-N 472.541 4.763 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCCN1C(=O)Nc1ccccc1 205482846 KMNREWMZOIRBLI-SAYMBASOSA-N 461.606 4.920 0 1 JJAF C[C@@H]1CN(Cc2ccc3c(-c4cnc(C(F)F)s4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1 221620430 JKNMYUFQPZICNE-BMLIUANNSA-N 486.466 4.546 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 261180583 VZULUSZHFLOJHY-HZCBDIJESA-N 456.598 4.763 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@]12C 299873104 MMQONYKUNYFDEI-PFCDUHHLSA-N 484.589 4.785 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(F)cc(Br)c3[nH]2)cc1 587041774 GCAUGNFFLAXPTR-MRXNPFEDSA-N 450.333 4.751 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(CCN(CCC(=O)O)Cc4ccccc4)[nH]c3c2)cc1 587193570 MHOULIUEIRVKDY-UHFFFAOYSA-N 473.529 4.661 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)ccc1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587379963 ZHICNFBRYOEDNK-QFIPXVFZSA-N 471.985 4.994 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(Br)cc(Br)cc21 587457742 CCWMCMVWHNWDBK-LJQANCHMSA-N 481.140 4.683 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)CC2=O 587480204 CSEBGHFZIDNUNL-HHHXNRCGSA-N 468.513 4.624 0 1 JJAF C[C@]1(c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582921 PFFHPOCQKZQDBM-ZTRSFNBKSA-N 483.520 4.949 0 1 JJAF C[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583295 RIMHXFPVHRAMCM-SXRVJJPDSA-N 459.498 4.914 0 1 JJAF COCOc1cccc([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587585909 IINFOBMUQGTBDY-SHQCIBLASA-N 455.466 4.675 0 1 JJAF CCCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587796444 SWICTQGQSUAYOL-FATZIPQQSA-N 478.358 4.553 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587839953 JIJFETYTMDZAQL-SPLOXXLWSA-N 463.372 4.559 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccnc2)(c2c(N)sc3c2CCC3)N1 587859072 VHNXZXRLVWCSEA-YTEVENLXSA-N 458.400 4.942 0 1 JJAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(Cl)nc3c2COCC3)cc1 653678269 NVRAUEPOJJGWNR-UHFFFAOYSA-N 488.931 4.523 0 1 JJAF Brc1ccc2c(c1)[C@H](c1n[nH]c3ccc(I)cc13)NC1(CC1)C2 961751977 UGKFUPNINRDGSL-MRXNPFEDSA-N 480.147 4.698 0 1 JJAF COc1ccc2c(c1Br)CCC[C@@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730032 LJNGFSOGUFBKRD-UZLBHIALSA-N 454.286 4.683 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1ccccn1)N(C(=O)c1ccccc1N)CC2 963156546 JIXCIMUDOZWDDF-PMERELPUSA-N 479.580 4.980 0 1 JJAF Cc1cc2c(cc1O)[C@](CCCCCC(=O)O)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963525403 MEOCUXBGABTXHC-CVDCTZTESA-N 465.468 4.597 0 1 JJAF COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NS(=O)(=O)C2CC2)c1 1772572928 DJEKOYRJPGXCQB-QLXKLKPCSA-N 495.576 4.764 0 1 JJAF CCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ncc(Cl)cc3F)c2)CC1 1772580338 ZPXIIWFFVKYOJI-UHFFFAOYSA-N 460.981 4.643 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(OCC(F)F)C1 1772621520 MQESYUJPMRIRJH-UHFFFAOYSA-N 453.367 4.547 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)oc1Cl 1857545204 QVQOFOIQOVRCFZ-XJKSGUPXSA-N 453.757 4.516 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@@H]([C@@H]3CCCC3=O)[C@H]2C(C)=O)C1 1857626314 BEJRUZSNNGTWRU-GKULGYTASA-N 456.623 4.940 0 1 JJAF O=C(/C(=C/c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1 1857755635 YKSQTGVJHIRYTN-RCCKNPSSSA-N 456.443 4.524 0 1 JJAF CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@@]12C 2356397307 MJRPNDYSGLAIAO-GVEJWZDFSA-N 466.574 4.708 0 1 JJAF Cc1cccnc1[C@@H](NC(=O)C1CCN(CCCOc2ccccc2)CC1)c1ccc(F)cc1 61926785 FNLAIIQKWLZPIP-MHZLTWQESA-N 461.581 4.916 0 3 JJAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 3963013 DSLCRNMTGWECHB-FHZYATBESA-N 486.659 4.934 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4045084 YWJPIMJCSLYFPB-CIHKJSBTSA-N 461.537 4.870 0 1 JJAF O=C(N[C@@H]1CN(CC2CCCCC2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 15672013 WOUQDIYNYQXERJ-CLJLJLNGSA-N 454.586 4.540 0 1 JJAF biogenic CC(C)CCN1C(=O)[C@@H](NC(=O)Nc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21 26750472 ULHLSPKKMHAWKW-RUZDIDTESA-N 470.573 4.803 0 1 JJAF CCC(CC)Nc1nc2cc(CCc3nc(C(C)C)cs3)ccn2c(=O)c1/C=C/C(=O)O 27527056 SYWMIJZBZJPFGP-CSKARUKUSA-N 454.596 4.758 0 1 JJAF O=S(=O)(c1cccc2cccnc12)N(CCN(Cc1c[nH]cn1)c1ccccc1)Cc1ccccc1 35049837 NYUPIVDOVCGGMJ-UHFFFAOYSA-N 497.624 4.856 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1 45167961 HGWUPFIURIZHGE-DEOSSOPVSA-N 471.630 4.841 0 1 JJAF Cc1noc(C)c1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cncs2)CC1 72103856 NOBFSFXLIQGTIP-HXUWFJFHSA-N 464.513 4.751 0 1 JJAF O=C(N[C@H](CSCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2)n1 82071314 QSLOHGGLXHFAHQ-OAQYLSRUSA-N 477.611 4.751 0 1 JJAF COc1cc2nc(N3CCC(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82119646 NNAFTYAPIVWPSX-UHFFFAOYSA-N 475.637 4.960 0 1 JJAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@H](c1ccccc1)CN2 82209153 MHCPSBIRDSMIJC-QHCPKHFHSA-N 482.515 4.571 0 1 JJAF COc1ccc(NC(=S)N2CCC[C@@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1 95593849 WTBCVRIMTKMFAG-OAQYLSRUSA-N 482.581 4.543 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CCOC(C)C)CC4CC4)c(OC)nn23)c(OC)c1 96172580 WJOOVOVTAZQCLO-UHFFFAOYSA-N 489.638 4.876 0 1 JJAF Cc1cc2c(c(Nc3ccc(C)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O 103236921 WYIYDGLQROPKKZ-UHFFFAOYSA-N 498.992 4.901 0 1 JJAF CCOC(=O)c1ccccc1NC(=O)N(C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 136397608 YUAYSXYSXFKUGU-QGZVFWFLSA-N 488.519 4.926 0 1 JJAF CC(C)(C)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1 140602975 HRPSBHVSFBEQRU-UHFFFAOYSA-N 458.518 4.873 0 1 JJAF CC(C)COc1cc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146370713 LWFAOBSVSIMQKQ-QGZVFWFLSA-N 478.630 4.949 0 1 JJAF NCC[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1 169349929 IBOXUSBJIPXXOS-HHHXNRCGSA-N 457.593 4.757 0 1 JJAF COCc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695253 ZHWSHUUPRSHJJO-FCHUYYIVSA-N 462.571 4.845 0 1 JJAF CCC/C=C\C=C\C=C\C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@H](C=C(C)[C@H](O)[C@@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 255259579 PNTPDGTTXNRVPQ-AADBPXGTSA-N 480.645 4.862 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(C(C)=O)c1 261107365 HPDLBPNCPHABBZ-FQEVSTJZSA-N 452.894 4.559 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(F)c(Br)c2[nH]1 586939029 XWFKZGFUBNUBAQ-OAHLLOKOSA-N 486.432 4.854 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)ncc3[nH]2)C[C@@H](C)O1 586968340 MZBPPTBOXDJUDJ-BETUJISGSA-N 485.411 4.570 0 1 JJAF O=C(NCc1nc2c(Br)ccc(Br)c2[nH]1)c1cc2c(s1)CCC2 587033760 AOXLOXSTAZXEML-UHFFFAOYSA-N 455.175 4.568 0 1 JJAF COC(=O)c1cc2[nH]c(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc2cc1OC 587072008 RTDSQMJKXYAHKT-INIZCTEOSA-N 459.930 4.820 0 1 JJAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(OC(F)(F)F)c(Br)cc3[nH]1)C2 587246189 DKHAIQMLJDZTON-GOSISDBHSA-N 456.262 4.576 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCCCO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336302 NCUFDUSDSPPNBX-YZKRRQQXSA-N 473.541 4.705 0 1 JJAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349327 IIRMHWWAQFVPLY-ANSMVEEYSA-N 450.462 4.905 0 1 JJAF COc1cc2c3c(c1)O[C@@](CC(=O)Nc1ccccc1OC(F)F)(c1ccccc1)[C@@H](C2)C3=O 587423201 SDIAIRZFUSBYLF-QYBDOPJKSA-N 465.452 4.968 0 1 JJAF O=C(c1c(-c2ccc3c(c2)OCCO3)[nH]c2c1c(Br)cc1n[nH]cc12)C(F)(F)F 587621874 MYXQRUDVEFFSSS-UHFFFAOYSA-N 466.213 4.990 0 1 JJAF COc1cc(Br)cc(OC)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587679347 MZZUBHGYVVCOHH-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587681042 PKZKKNBJKVTFNP-HOGDKLEQSA-N 468.164 4.643 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3n2CCN(C(=O)OC(C)(C)C)C3)N1 587771991 MSAPDMOMBDMDLO-RNODOKPDSA-N 464.379 4.764 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(COC/C=C\c5ccccc5)[nH]c4c3)cc2)CC1 587780913 LTHISJRXCXLOGQ-YVMONPNESA-N 495.627 4.793 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587792153 ANXZPMVUWXIMBJ-GYCJOSAFSA-N 476.386 4.814 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncnc2c1c(Br)nn2C 587854149 CBWVTBYSIOCYSY-UHFFFAOYSA-N 468.142 4.684 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1[C@@](C)(Cc1ccc(O)c(OC)c1)C(=O)O 587866182 XDJJOVQDMJUEPR-QFIPXVFZSA-N 464.440 4.724 0 1 JJAF CCN(c1ccc(-c2csc(C[C@H](C)n3ccc(C(F)(F)F)n3)n2)cc1)S(C)(=O)=O 587923514 URBAEAMNVKIARL-ZDUSSCGKSA-N 458.531 4.615 0 1 JJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587927674 SKDYFOSKLISXBW-SFHVURJKSA-N 481.574 4.931 0 1 JJAF Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc(-c4cccc(C(N)=O)c4)cc3)cccc21 653917155 CJDDNDLIFMEKHF-UHFFFAOYSA-N 487.503 4.702 0 1 JJAF COc1ccc2c(c1)[C@@](c1ccc(F)cc1)([C@@H]1CN(C(=O)OC(C)(C)C)CC1=O)N(C(C)C)CC2 962090378 KXFFANJJPPNZGV-YWEHKCAJSA-N 482.596 4.780 0 1 JJAF CN(C)c1ccncc1[C@@]1(C(F)(F)F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955663 LJRSKTNMYHSQLP-HXUWFJFHSA-N 459.434 4.624 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@](C)(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3cccc1c32 963024328 MQZJFZKMNWJRBR-GTJPDFRWSA-N 451.876 4.656 0 1 JJAF COc1ccc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1OCC1CC1 963137930 IQDMYRSHKPECOS-HHHXNRCGSA-N 488.584 4.871 0 1 JJAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](Cc3ccccc3)C(=O)O)c3ccccc23)cc1 1857540373 OTGJFRYHLAKPFZ-VWLOTQADSA-N 476.554 4.757 0 1 JJAF CCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O 1857557303 PDVWZOZJGOSOIN-HSALFYBXSA-N 454.013 4.607 0 1 JJAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1 1857638494 BHJOPDWUQSDHDN-KNQAVFIVSA-N 493.681 4.556 0 1 JJAF Cc1cc(=O)n(-c2ccccc2Cl)nc1C(=O)Nc1ccc(Oc2ncnc3c2ccn3C)cc1 1857751564 NDIJBZDQOKVNPY-UHFFFAOYSA-N 486.919 4.521 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(S[C@@H](C)CC)cc2)[C@H]1NC(C)=O 1857774597 HBSPCXIJICQABJ-LAWCQYHFSA-N 462.656 4.529 0 1 JJAF COc1cccc(C(=O)O)c1OC[C@@H](O)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1 1911573127 BQMFNLPWJNBKOC-DHIUTWEWSA-N 463.530 4.688 0 1 JJAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC2CCCCC2)C[C@H](C(C)(C)O)O3)O1 2356392276 WTZARICNXQVCAL-XMMPIXPASA-N 494.588 4.592 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C[C@]23COC(=O)C2=CCC[C@@H]3[C@](C[C@H](C)c2ccoc2)(C(=O)O)[C@H]1C 2356689708 UTPZSUJUYKMEGZ-NBBKMRGXSA-N 456.535 4.642 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)C[C@H]3CC[C@H](CO)[C@@](N)(C2)[C@H]31 2356728054 XPIUMIGNFHSDGX-DWNIBGKVSA-N 467.698 4.687 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOc2ccccc2)cc1 4153668 AZUQZYKNKMOOHV-VPUSJEBWSA-N 474.557 4.771 0 1 JJAF COc1ccc(-n2ncc(C(=O)NCc3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 8597652 NNAWKRMIPPFGEJ-UHFFFAOYSA-N 490.604 4.925 0 1 JJAF COc1cccc(OC)c1-c1ccc(C[C@@H](Nc2ccc(C(=O)N3CCCC3)cc2)C(=O)O)cc1 13439259 QSIIGWQGDUQSFE-HSZRJFAPSA-N 474.557 4.715 0 1 JJAF Cc1cccc2c1CCC[C@H]2C[C@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 34074062 NGYTUHRRJCITEK-WNSKOXEYSA-N 460.452 4.547 0 1 JJAF CC(C)N(Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40916640 FUPNSCWQMGLFQG-OAQYLSRUSA-N 455.336 4.662 0 1 JJAF COc1cc(Cc2cnc(N)nc2N)ccc1OCc1csc(-c2ccc(Cl)cc2)n1 45195335 REGWOKKHCCGGPW-UHFFFAOYSA-N 453.955 4.596 0 1 JJAF CC(=O)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1 45254421 KGVIKCUJOCKZNT-UHFFFAOYSA-N 457.509 4.902 0 1 JJAF FC(F)(F)c1cccc2c(N3CCOCC3)c(-c3nnc(S)n3-c3ccccc3)cnc12 45258201 YPZLDCFHUXJUJX-UHFFFAOYSA-N 457.481 4.627 0 1 JJAF COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl 45353262 VYLVEERKOLDJOU-UHFFFAOYSA-N 451.954 4.593 0 1 JJAF CCOC(=O)SC1=N[C@H](c2ccc(OC)c(OC)c2)C(=O)[C@H](c2ccc3c(c2)CCCC3)N1 49088948 QEUDUERPIHXUKV-FCHUYYIVSA-N 468.575 4.783 0 1 JJAF O=C(O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21 66076401 XLDAINVBUZANKA-UHFFFAOYSA-N 484.560 4.823 0 1 JJAF CC(C)=CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1 72139900 ATLLXBWWENFCPF-UHFFFAOYSA-N 481.600 4.540 0 1 JJAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCc3ccc(C)cc3)c2cc1OC 82130005 ADJVBELKZWYRKD-OAQYLSRUSA-N 478.593 4.878 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCCOCCCC 82213566 ACNNOKWSJHEVIZ-DKYFXKCMSA-N 472.670 4.759 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 95688971 WIPGFEBUHVDPHK-DYLHXGEVSA-N 499.627 4.571 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1 95877164 RFUZVCVZMIURGH-KCHLEUMXSA-N 489.591 4.958 0 1 JJAF COC(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2Cc1ccccc1C 100791832 OZEKSHNBMDIPKA-MBDNFAEBSA-N 475.370 4.909 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)ccc1O 103961222 TZOXXMQEWVWVJQ-ZQQNNKCXSA-N 483.561 4.730 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(CCF)CCO1 115599255 FFDFDDSWSCPPMW-HNNXBMFYSA-N 481.355 4.738 0 1 JJAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CCNC(=O)C(C)C)c2c1C 118820028 CWILDQNWIBHZHM-CYBMUJFWSA-N 474.558 4.599 0 1 JJAF Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@](C)(C(=O)O)OC4)cc3)c(C)o2)s1 139938049 KJZIXZXYBFJCIE-OWWJJEGGSA-N 457.548 4.648 0 1 JJAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2cccc(Cl)c2)[C@H](C(=O)O)C(C)=N1 169727751 LIQVEBDPZWRFSM-AZHXHMFBSA-N 483.948 4.729 0 1 JJAF CCN(CC)CCNC(=O)c1cc2cc(Nc3nc(C)cc(Nc4cc(C5CC5)[nH]n4)n3)ccc2o1 203004529 LHFJJMKZASPIHA-UHFFFAOYSA-N 488.596 4.691 0 1 JJAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)O1 205353092 SXGOGHFRCNZQNM-SUMWQHHRSA-N 483.224 4.611 0 1 JJAF Brc1cccc([C@@H]2C[C@H](c3ccccc3I)N3NN=NC3=N2)c1 213604857 IOJXHZLDNWOTBN-LSDHHAIUSA-N 482.123 4.783 0 1 JJAF CCOC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1 225877164 HOADJVFBJJGRBI-DEOSSOPVSA-N 480.883 4.778 0 1 JJAF C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57C[C@@H](O)[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O 255197277 AVQBMVLNIIMWDV-GKJSHTBDSA-N 488.709 4.658 0 1 JJAF O=C(NCCCc1nc2nc(N3CCC[C@@H]4CCCC[C@H]43)ccc2nc1O)OCc1ccccc1 299886461 XFFDCMOUDMPAHR-NZQKXSOJSA-N 475.593 4.748 0 1 JJAF COC(=O)c1ccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2c1 586968087 LYBXZGCHVMOREA-UHFFFAOYSA-N 454.939 4.661 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3c(F)cnc(Br)c3[nH]1)N2 587030567 FWXSSRTWHNCVGG-LLIKBPFYSA-N 468.377 4.986 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccnc(Br)c3[nH]1)N2 587032933 WDQXFFWHJLBCLD-CAXXOGMASA-N 450.387 4.847 0 1 JJAF Clc1ccc(-c2nnc(CCc3nc4cccc(I)c4[nH]3)o2)cc1 587075103 COIMAHWZGXAADW-UHFFFAOYSA-N 450.667 4.656 0 1 JJAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587121761 KOBJUXRYMLZPEG-UHFFFAOYSA-N 482.509 4.811 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CC(=O)N3CCCC3)c3ccc(Br)cc13)O2 587373861 VLJNEJWVISZRSV-JOCHJYFZSA-N 482.378 4.623 0 1 JJAF COC(=O)c1c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2c1c(Br)cc1n[nH]cc12 587623461 HWYCHEDVIJCBED-LLVKDONJSA-N 477.359 4.708 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)N1 587760457 KBBXQOJFVJSXKZ-WGWVQYQUSA-N 483.422 4.754 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]2[C@H]2COCCN2C(=O)OC(C)(C)C)N1 587763137 WZUFPFZIUSLYPC-GIQADNOUSA-N 483.422 4.754 0 1 JJAF COC(OC)c1oc2ccc(O)cc2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587825865 BETSTCUWNPEJCD-GIGQVBGESA-N 450.304 4.955 0 1 JJAF Cc1cc(C)cc([C@]2(/C=C3\NC(=O)CS3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587859601 XMZTVFQFENFCPD-WBWMEXASSA-N 461.400 4.687 0 1 JJAF O=C(N[C@H]1CC[C@H](CN2C(=O)Cc3cccnc32)CC1)c1cc(C(F)(F)F)ccc1Cl 653676029 OBQYRZDQJCNPCB-SAZUREKKSA-N 451.876 4.632 0 1 JJAF CCOC(=O)c1sc(SC)c([C@@]2(C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1C 962633123 JJDAAYJRKKXMJA-MPBGBICISA-N 489.537 4.716 0 1 JJAF NC(=O)N1CCc2sccc2[C@@]12C(Oc1ccccc1)=C(C(F)(F)F)Oc1cc(O)ccc12 962721547 ZXLDOCBUIMLCRE-QFIPXVFZSA-N 474.460 4.879 0 1 JJAF C[C@H](Oc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1Br)C(=O)O 962722485 XLSOPSDCGDJRMQ-YHQOMNDMSA-N 480.399 4.893 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2csc(-c3ccc4c(c3)OCO4)n2)N1 962929291 SXSKKLSWAFLUGG-GBXCKJPGSA-N 488.521 4.725 0 1 JJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccccc1 962960485 GPCLJAFRVXZZGL-CVDCTZTESA-N 459.876 4.894 0 1 JJAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)NCc1ccccc1 2356313313 ZACYUKBKRCAFKM-MRBNAHHJSA-N 496.698 4.994 0 1 JJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCc3cccnc3)C[C@H](c3ccccc3)N12 2356467536 VFDHQGGTIAPYKZ-BECWTDFISA-N 466.585 4.697 0 1 JJAF COC1=CC(=O)O[C@]2(C=Cc3ccccc3)[C@@H]1[C@@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 2356718508 XRZOOBAREQKOOU-JUDWXZBOSA-N 456.494 4.685 0 1 JJAF COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 61930957 JZVPAZWZNYOHKL-HXUWFJFHSA-N 475.954 4.505 0 3 JJAF CCCOc1ccc([C@H]2CN3C(=O)CN(CCC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2130381 WKESFPORZYLLRC-ONOMSOESSA-N 489.616 4.797 0 1 JJAF biogenic CCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4041469 FPIFEWQDXVYTJF-TZIWHRDSSA-N 462.363 4.662 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)c1 4052906 XOAKTYFUOYPRAN-UKILVPOCSA-N 482.939 4.947 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079208 VFQXZRCMPHKOOC-HPUNYJORSA-N 479.580 4.847 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4079946 NXRFLDQXLGWEKT-ZCYQVOJMSA-N 463.603 4.881 0 1 JJAF O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1 13521277 XDIFOHRAOIONRK-JVEHJONSSA-N 496.629 4.833 0 1 JJAF Cc1ccccc1C[C@](O)(CC(C)(C)c1cc(F)ccc1O)C(=O)Nc1ccc2c(c1)COC2=O 28526559 JRIIXIXSRVUNTB-NDEPHWFRSA-N 477.532 4.790 0 1 JJAF CC1=C(C(=O)O)[C@H](c2ccc(OCCCOc3cccc4[nH]c5ccccc5c34)cc2)NC(=O)N1 28706658 JWLPWMIYHMSUBT-VWLOTQADSA-N 471.513 4.882 0 1 JJAF Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCO 40567394 UIVSQWLEEUYWIU-UHFFFAOYSA-N 450.951 4.808 0 1 JJAF CN(CC(=O)N1CCN(c2cccc(Cl)c2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 40980114 NCNUMIJKZQTGDR-NRFANRHFSA-N 495.882 4.896 0 1 JJAF COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cn3)c2cc1OC 45284495 WKSPEMJYGRTLBW-UHFFFAOYSA-N 485.500 4.913 0 1 JJAF COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccncn2)CC3)c1 45287152 DDUAZQDCAKMWPF-UHFFFAOYSA-N 472.589 4.796 0 1 JJAF O=C(O)c1ccc([C@@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 45324351 SMVFHPUYZGWBGP-SBHAEUEKSA-N 476.451 4.834 0 1 JJAF O=C(NC1CCNCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58592430 OHLJPJHMYOZZOL-UHFFFAOYSA-N 495.414 4.797 0 1 JJAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)c3ccco3)C2)cc1 82213615 AOAJTJCIJXFXNI-LOSJGSFVSA-N 490.600 4.572 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CC[C@](C)(CCCC(C)(C)O)O4)O2)cc(OC)c1O 96923994 DHYMKZKAVOUQFT-MYUZEXMDSA-N 486.561 4.846 0 1 JJAF CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(Cl)cc23)C1=O 139911563 DEXJQUDODNDJEZ-GNRVTEMESA-N 458.050 4.974 0 1 JJAF CC(C)c1cc(-n2cc(-c3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)nn2)c(O)cc1O 169311396 UFBKEMCQIALJHL-UHFFFAOYSA-N 483.616 4.787 0 1 JJAF NCC[C@@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1 169349927 IBOXUSBJIPXXOS-MHZLTWQESA-N 457.593 4.757 0 1 JJAF C/C1=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 169369439 PPADMZQKLQKZMX-VDBFRSIBSA-N 477.667 4.876 0 1 JJAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695231 CMZVXOQOJGOXSB-RPWUZVMVSA-N 475.541 4.860 0 1 JJAF CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(Cl)cnc43)ccc2F)C1(F)F 169702890 QEQRMWYXLWHPTH-LAUBAEHRSA-N 452.908 4.990 0 1 JJAF O=C(NCC(F)(F)F)Nc1cc(O)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1 169704749 KRNWRJVSIAHFLW-UHFFFAOYSA-N 496.371 4.867 0 1 JJAF CN(C)/N=C(/C[C@](CF)(N[S@](=O)C(C)(C)C)c1cccc(Br)c1)C(F)(F)F 223541728 RGXIOOONLGUZHN-FFMYHJDOSA-N 474.362 4.536 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccccc2OCC)C1 299881350 NVYJLHJZIMWLDY-RJVDXQFSSA-N 476.617 4.688 0 1 JJAF CC(C)CN=c1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)c[nH]1 473092176 RTHBKFCPLFHNBB-UHFFFAOYSA-N 452.549 4.641 0 1 JJAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=NC[C@H]1CC[C@H](N(C)C)CC1 473164844 BJZBKQIPSOOJKF-JCNLHEQBSA-N 470.976 4.952 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(F)c(Cl)cc4[nH]3)cc2)cc1 586944903 QLCYBYKILVKAIP-UHFFFAOYSA-N 457.914 4.704 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cccc(OC(F)(F)F)c2[nH]1)c1ccc(F)cc1 587171408 ZAUUZHFGJOXOKN-GOSISDBHSA-N 465.428 4.669 0 1 JJAF COc1cc(N)c(I)cc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587181274 VLNCNUGWCDQZMV-UHFFFAOYSA-N 451.161 4.583 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1 587206577 WWMGLFCMZQLVDL-HNNXBMFYSA-N 468.392 4.984 0 1 JJAF Cc1ccc2c(c1Br)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587323676 MEIWBJOFDQZPIL-WZONZLPQSA-N 468.278 4.809 0 1 JJAF CCn1cc(I)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587340432 UVGQOFSDPAENCJ-RXVVDRJESA-N 492.288 4.627 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc31)O2 587397417 AORHIIOGKZXZKD-IZZNHLLZSA-N 450.535 4.600 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4c(n(C)c5ccccc45)CC[C@@H]1Cn1ccnc1C)[C@@H](C2)C3=O 587432897 ZUDYRWHHVRNIBP-ONQMAYBTSA-N 453.542 4.597 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Br)cc1)c1cncnc1 587538381 AGNPGLYBIMBFSR-XUZZJYLKSA-N 475.298 4.850 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540138 LBNRZHYNIOIWQD-RXVVDRJESA-N 455.260 4.644 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)N(C)C 587547506 TYGBUXMCAVYILQ-RCZVLFRGSA-N 497.931 4.614 0 1 JJAF C[C@@]1(c2cccc(NC(=O)c3cccnc3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577527 KWWUZCVTYAUATQ-KCWPFWIISA-N 452.466 4.917 0 1 JJAF C[C@H](N1C(=O)c2ccccc2C1=O)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583557 SWBNTQNXOFFVHN-JKLWDZIJSA-N 491.499 4.934 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)N1 587759571 GMWLCQACDMNJGL-SGANQWHYSA-N 479.349 4.662 0 1 JJAF COc1ccc(CN2C(=O)C[C@@]3(C=C2C)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587760680 PXDKMDHAQOWFLC-JBEBIEQOSA-N 489.385 4.671 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)N2CCN(Cc3ccccc3)CC2)N1 587765537 JVIWGDDKKBKXBE-HXOBKFHXSA-N 460.435 4.760 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)ccc12 587829484 XGPBZKARQUXAQG-MCFWBGNESA-N 466.306 4.657 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)N1 587841570 RFYNDIKVMCMVKC-BIBXISHDSA-N 466.328 4.719 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)s2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587847247 JXJDKKCOKFDXNP-HUTHGQBESA-N 477.193 4.753 0 1 JJAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(C(=O)c4cccc(OC)c4)cc3)nc2c1 587932266 RNHWVKORSMJJHM-UHFFFAOYSA-N 463.559 4.548 0 1 JJAF Cc1cc2c(cc1F)[C@]1(C=CN(C[C@@H]3CCCO3)C(=O)[C@@H]1Cc1c(F)cccc1Cl)NCC2 962147345 OUWOEFUCGDHWHB-JCWFFFCVSA-N 472.963 4.661 0 1 JJAF O=C(O)CC[C@]1(c2cc(F)c(F)c(F)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962650375 ZDQPHIYMMOGVOF-ZBLYBZFDSA-N 466.503 4.959 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@]2(CCCc3cc(I)ccc32)N1)C(F)(F)F 962766695 OUALZZLJNIBQOB-HKUYNNGSSA-N 471.260 4.517 0 1 JJAF O=C1[C@H](Cc2ccccc2)[C@]2(C=CN1CCc1cnc[nH]1)c1ccsc1CCN2Cc1cccnc1 962995202 MNPQXTKPQRWNHA-WNJJXGMVSA-N 495.652 4.577 0 1 JJAF Nc1nc(N2CCCCC2)c([C@@H]2c3ccsc3CCN2Cc2cccnc2)c(N2CCCCC2)n1 962995526 GMZKYEHJLPBEDU-DEOSSOPVSA-N 489.693 4.644 0 1 JJAF O=C(O)c1cccc2c1CCN[C@@]2(c1ccc(CN2CCC2)cc1)c1ccc(Br)c(F)c1 963128510 AVZBILRFVPXSNO-SANMLTNESA-N 495.392 4.930 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(F)c(Br)c2)N1 963179007 FMQBOQZHMNPEQJ-HUUCEWRRSA-N 452.629 4.949 0 1 JJAF CC(C)[C@]1(CC(=O)Nc2ccccc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189733 XATXNVZDLWPQOC-IERDGZPVSA-N 454.876 4.838 0 1 JJAF CC(C)CN(C)C(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772592609 OAHZRIRAWDNZID-UHFFFAOYSA-N 476.543 4.679 0 1 JJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-c3cncnc3)c2)CC(F)(F)C1 1772613585 YMPFIUNQJGZTPI-KRWDZBQOSA-N 456.880 4.533 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1cccnc1NCc1ccncc1)CC2 1772636867 GRSULCQOXUJMAD-HHHXNRCGSA-N 480.568 4.894 0 1 JJAF O=C(NCCC(=O)N1CCCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772653113 CQVRURQJXWWFGJ-UHFFFAOYSA-N 472.467 4.573 0 1 JJAF CCNC(=O)N1CCC[C@@H](c2nc3cc(F)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1 1857585665 CZTCZOLMXMKRIF-LJQANCHMSA-N 471.621 4.656 0 1 JJAF CCOc1cc(S(=O)(=O)CC)ccc1-c1cc(-c2cnnc3c2ncn3CC)ccc1F 1857617795 OOWHOHOOPNZUII-UHFFFAOYSA-N 454.527 4.512 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356400107 QHXRECDJMISLNM-UWTZIZKVSA-N 474.726 4.939 0 1 JJAF C[C@]12CC[C@H](COC(=O)c3ccccc3)[C@](C)(CCc3ccoc3)[C@H]1C[C@@H](O)C=C2C(=O)O 2356527630 KRLNRFUNUIQBKJ-GBNLRNBESA-N 452.547 4.884 0 1 JJAF O=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCc1ccccc1 12726156 CQIWUKVNDXCSFQ-UHFFFAOYSA-N 457.555 4.827 0 3 JJAF Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 38269765 JASZSKMNNOAFFH-MGUPHCMFSA-N 464.617 4.700 0 3 JJAF CCSc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc1 61927022 FDJLPSYPQBUVEW-UHFFFAOYSA-N 487.629 4.640 0 3 JJAF CCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 603607 WGCKAKYVIFHPSA-UHFFFAOYSA-N 456.531 4.742 0 1 JJAF C[C@@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790307 WBUQIPXPGISUBU-NKKJXINNSA-N 452.595 4.597 0 1 JJAF CCCCc1nc2c(C)cnc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1534849 GCEPCIJDUCGARX-UHFFFAOYSA-N 467.533 4.676 0 1 JJAF C[C@@]12C(=O)N(c3cccc(C(=O)NCc4ccccc4Cl)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2111674 IPXYPFDICPZUMW-MUUNZHRXSA-N 498.970 4.991 0 1 JJAF biogenic CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN(CC)CC 4213525 FOAGEIDFFZZMLS-FCHUYYIVSA-N 482.463 4.930 0 1 JJAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2cc(F)ccc2N(Cc2ccc(Cl)cc2)C1=O 12358472 REUZLOGLHNBRJM-JOCHJYFZSA-N 469.896 4.870 0 1 JJAF Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)sc1C 13559644 QRCGJSMPOQYGMN-UHFFFAOYSA-N 472.662 4.873 0 1 JJAF COCCN(CCOC)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C 13587333 FEZGEDACNCAJHO-UHFFFAOYSA-N 452.791 4.890 0 1 JJAF COCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl 13778287 NNOPFKWKYNNKLK-UHFFFAOYSA-N 487.181 4.900 0 1 JJAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 25200530 JYMMYPBIXRJSNV-KNQAVFIVSA-N 487.522 4.850 0 1 JJAF biogenic C[n+]1cccc2cc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21 33956314 FPTITLGUAXEAGK-CXUHLZMHSA-P 474.564 4.546 0 1 JJAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCc2ccccc2)[C@H]1C5 38851184 ORZIUHFLZJAQAE-CBZTZNMZSA-N 477.608 4.632 0 1 JJAF C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 45496516 VWEBAXOWWJVPEW-NKSQBSFPSA-N 467.569 4.624 0 1 JJAF Cc1sc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)nc1-c1ccccc1 113898164 ZOLAHFBNGNECSE-IBGZPJMESA-N 473.620 4.779 0 1 JJAF CC(C)NS(=O)(=O)CCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114981624 NXRFLEFYCJBURM-DEOSSOPVSA-N 477.070 4.745 0 1 JJAF CCc1c(CCNC/C=C\C=C\CNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC 145652560 BTPGZBWBYASWEA-DSOJMZEYSA-N 496.692 4.923 0 1 JJAF FC1(F)CC[C@@H](n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CN(C3COC3)C2)C1 146456365 LOMVZKDTFVOTTF-CQSZACIVSA-N 467.442 4.604 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4CCCCCC4)c3)oc2c1 168630304 UAPPGMVOLONZLJ-LJQANCHMSA-N 460.578 5.000 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 195085865 UDAWXCPADPCVBL-XLGIIRLISA-N 476.598 4.907 0 1 JJAF O=S(=O)(c1ccc(Cl)c(Cl)c1)c1cnc2ccc(Cl)cc2c1N1CCOCC1 201537954 BKUVGBSOEADXSP-UHFFFAOYSA-N 457.766 4.864 0 1 JJAF Cc1cc(N2C(=O)c3c(c(C(F)(F)F)nn3C3CC3)[C@H]2c2ccc(Cl)cc2)cn(C)c1=O 220443378 STSKCRDOTKSTPF-QGZVFWFLSA-N 462.859 4.647 0 1 JJAF C/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 238732151 NUXKLJINNAOFAH-KIBFMCBCSA-N 456.579 4.949 0 1 JJAF CO[C@@H]1CCC[C@@H](c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 261094108 FAHLQVYGQCRFPT-ZHODDXKCSA-N 473.017 4.657 0 1 JJAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587167025 FKKZOSLYIGHESS-LBPRGKRZSA-N 483.139 4.991 0 1 JJAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587223137 AFBOAKYSJVHADC-HNNXBMFYSA-N 482.462 4.918 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332558 RIOJLJLJDSJOFF-DHLKQENFSA-N 468.864 4.571 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(I)cc1)CC2=O 587470698 GRRKMTPTXUIQTI-JOCHJYFZSA-N 494.325 4.763 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)CC2=O 587483851 GDZQYIFPIGVLTR-RUZDIDTESA-N 457.592 4.646 0 1 JJAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587536101 RIKRAXJQVZHVOR-VSGBNLITSA-N 472.493 4.706 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558709 SYJRKVGVTJLSPG-ZJSXRUAMSA-N 458.388 4.620 0 1 JJAF COc1cncc(NC(=O)OC(C)(C)C)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577206 JPKDJXLOGIRRTI-REWPJTCUSA-N 464.474 4.846 0 1 JJAF O=C(O)Cc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1CO2 587614013 ZYYXJVOAVYLMRM-LITSAYRRSA-N 480.472 4.817 0 1 JJAF Cc1cc(C)n(Cc2cccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c2)n1 587656144 GNAXDKZUOAMOIX-UHFFFAOYSA-N 470.479 4.892 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)(c2cccc(Br)n2)N1 587684366 QMJHCEPLQCOXGF-ORINXLKPSA-N 469.196 4.599 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587692806 LQPPXABECDQKQC-SBKAZYGRSA-N 489.168 4.805 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(Cl)cc2)(C(=O)NC2CC2)N1 587703522 QRTHOBZONZARDC-VERVWZFWSA-N 479.777 4.523 0 1 JJAF CCOC(=O)C[C@]1(c2cc(CC)ccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806244 JHPRAPPIQYCLAI-PSLXWICFSA-N 464.375 4.890 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(Cn2nc(C)cc2C)c1 587868510 NOWZNXKAERSJCN-UHFFFAOYSA-N 455.440 4.523 0 1 JJAF CCOC(=O)[C@@H](COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccc(C(F)(F)F)cc1 653737726 IQTKBZDMVQEFHF-VQANOXKBSA-N 452.425 4.626 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1c(N)sc3c1CCOC3)N(C)[C@H](C)C2 962634698 USPNDCNEHUUPLJ-CRYYWNKWSA-N 464.631 4.897 0 1 JJAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)ccc1OC(=O)c1cccs1 962697185 LPSPGXBZEWNLEC-UZLBHIALSA-N 495.450 4.822 0 1 JJAF COc1cccc([C@]2(c3ccccc3Br)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)n1 962717740 VNYVGBYKFSOPMW-GCJKJVERSA-N 491.307 4.790 0 1 JJAF COc1c(C)cc(C)cc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963060228 DDTVIGPQWLJZLT-HWBMXIPRSA-N 494.588 4.880 0 1 JJAF CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc4nc(O)n(-c5ncccn5)c4c3)CC2)[C@@H]1c1ccccc1 1772593543 QYKQIPUMYRCBNC-NQSCKRDGSA-N 484.560 4.914 0 1 JJAF COc1ccc([C@@]2(CCO)CC(c3cccnc3)=NN2C(=O)Nc2ccc(Br)cc2)cc1 1772628884 FKUVJZGPXYCCEB-XMMPIXPASA-N 495.377 4.773 0 1 JJAF O=C(Nc1ccc(Oc2cc[nH]c3nccc2-3)c(F)c1)c1nn(-c2ccc(Cl)cc2)ccc1=O 1857629661 CCQCFSANRDLYAK-UHFFFAOYSA-N 475.867 4.898 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)c3ccccc3)cc2)[C@H]1NC(C)=O 1857635871 PZPWWBWBYANFAR-UPRLRBBYSA-N 493.648 4.796 0 1 JJAF CC1(C(=O)N2CC[C@@H](CN3C(=O)C4(CC4)N=C3c3ccc(-c4ccc5occc5c4)cc3)C2)CC1 1857752720 BNOBJAOHWFTGSW-LJQANCHMSA-N 467.569 4.870 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3ccc(OC)cc3)c21 1857774042 UPPJMBSBFNYYQY-PMERELPUSA-N 496.611 4.593 0 1 JJAF CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@]12C 2356397310 MJRPNDYSGLAIAO-PNKPPNLFSA-N 466.574 4.708 0 1 JJAF COC(=O)[C@@H]1O[C@H]2c3cc(C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CCC(=O)O)oc3[C@@H](C)[C@H]1C2(C)C 2356473831 RLJCXBUXDWCLJW-RBLTVINUSA-N 498.528 4.798 0 1 JJAF CC(=CCCC1=CCN(CC(=O)O)C1=O)CCC=C(C)CCC[C@@H](C)C[C@@]1(O)C=C(C)C(=O)O1 2356799484 UMSROYARTKYWPT-ZBLYBZFDSA-N 473.610 4.681 0 1 JJAF CC(C)CC[C@@H]1C[C@H](CC2=CN[C](N)C=C2)C[C@@H]([C@]23CC[C@H](C(C)(C)O2)[C@@](N)(CCO)C3)C1 2356842442 AZSYMRAJUWRHCN-PLPZYPCPSA-N 458.711 4.764 0 1 JJAF COc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12 36387363 QOMQBRHGTWUFBO-UWQCJCJPSA-N 454.526 4.704 0 3 JJAF CC(=O)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccccc1Cl)C(=O)C(=O)c1cccs1 205860623 HCKYSXVIRVMJFI-HXUWFJFHSA-N 491.053 4.902 0 3 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)cc2OC)cc1 772878 POIYRLXXYIDALW-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1OC 775722 AUHJEBRCFKDDKY-IUODEOHRSA-N 453.377 4.547 0 1 JJAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(=O)c3ccco3)C2)cc1 792006 ANBHMCJDSLIQKR-NOZRDPDXSA-N 492.591 4.875 0 1 JJAF COc1ccc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)c(OC)c1OC 12031865 UKXLFCINHCUARJ-IBGZPJMESA-N 493.531 4.763 0 1 JJAF [O-][n+]1ccc(C[C@H](c2ccc(C3(O)CC3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442115 GFOVPHSIJYDMMW-LJQANCHMSA-N 463.427 4.879 0 1 JJAF O=C(O)C[C@@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2 13976924 BCZJAKMDVNIASQ-GOSISDBHSA-N 465.575 4.601 0 1 JJAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 16042456 RKLSJGONYGJCGE-QKKBWIMNSA-N 455.507 4.800 0 1 JJAF biogenic CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CC[C@](O)(c3ccc(Cl)c(Cl)c3)C2)cc1 26652214 CBAPTMLDQDXKFJ-HSZRJFAPSA-N 464.393 4.781 0 1 JJAF CCCOc1c(NC(=O)NO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC 27720084 MWHGHQWTNUKKLX-ROUUACIJSA-N 476.526 4.613 0 1 JJAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)C)[C@@H]1C1=CC=CN(C(=O)Oc2ccccc2)C1 27721476 NUZYDTZXIYLOJY-IAMBOQNYSA-N 452.507 4.673 0 1 JJAF CSc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27733132 KAGVYLRPNCLBAQ-NHCUHLMSSA-N 465.040 4.735 0 1 JJAF O=[S@@](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 27894367 YPKSAFDKUNDMOL-JGCGQSQUSA-N 450.579 4.637 0 1 JJAF CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1 28522516 HHHOBSDBLSOFLQ-UHFFFAOYSA-N 476.968 4.869 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccsc3)c3ccccc32)CC1 36089461 GADJREFUWACGBC-UHFFFAOYSA-N 451.983 4.524 0 1 JJAF CCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12 64540795 LAAVMNDRWKHIJC-UHFFFAOYSA-N 493.604 4.924 0 1 JJAF CC(=O)Nc1ccc(CN2C(=N)[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OC2=O)cc1 71329187 BUQLSCFTHNIYNH-JOCHJYFZSA-N 472.339 4.794 0 1 JJAF CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(Cl)cc3)cc2)CC1 73168612 ULHUUOHCIFXEHX-UHFFFAOYSA-N 478.980 4.692 0 1 JJAF O=C1Nc2c(Cl)cccc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1 84710350 PZTXWDSPNDLOOI-LTGZKZEYSA-N 461.949 4.918 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC[C@@H]1C2 113190611 KREGZZULLKPJOT-LJQANCHMSA-N 464.491 4.931 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN2CCC[C@H]2CO1 114821325 FSJDACURTSWGHC-JKSUJKDBSA-N 475.376 4.931 0 1 JJAF COc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1 141833716 PLNKGQHICRZXGJ-SANMLTNESA-N 488.569 4.931 0 1 JJAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3C)ccc2[nH]1 142479666 SNBBWTWGAIYATK-DEOSSOPVSA-N 462.893 4.557 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1 144565200 FAAXINXQFMQPCE-SYUUKGODSA-N 467.654 4.562 0 1 JJAF CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O 165482609 ZILPZMJIIYWEIE-IIPCHUTBSA-N 477.575 4.949 0 1 JJAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@H](C)CN(C)CC3)ncc1Cl 169345216 UNVJKMKVJXWKNX-OAHLLOKOSA-N 450.974 4.568 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OC(F)(F)F 169695693 ZUVDHEZQTNDKFX-VQTJNVASSA-N 472.419 4.739 0 1 JJAF COc1cc([C@H]2NC(=O)N=C(C)[C@H]2C(=O)O)ccc1OCCn1c2ccccc2c2ccccc21 169720041 JUIFUQDVLAHWHY-JWQCQUIFSA-N 471.513 4.808 0 1 JJAF CNS(=O)(=O)c1ccc(N2CCC[C@H]2C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 204193838 DSROLNKRNHCRFC-OAHLLOKOSA-N 473.002 4.514 0 1 JJAF CN(C)CCNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F 205319389 UEDJSQIMMXLAAI-UHFFFAOYSA-N 485.538 4.710 0 1 JJAF C[Si](C)(C)CCOCS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224777361 UUSIZYFKEVCBHL-UHFFFAOYSA-N 459.619 4.618 0 1 JJAF O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@H]3C[C@H]3c3ccccc32)CC1 253634780 OBNAQKJYNBZASY-QTKGUXDFSA-N 491.635 4.966 0 1 JJAF O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCCC4)C=C[C@@H]23)cc1 299838332 UPVLUCLFYXJYAO-KAYWLYCHSA-N 498.631 4.802 0 1 JJAF Nc1ccnc2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c12 586949330 TYEKZTOHFDYPFO-UHFFFAOYSA-N 457.515 4.800 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c1C 587166351 XZIVAKGCXFSTTG-UHFFFAOYSA-N 490.579 4.731 0 1 JJAF Brc1cc2nc(-c3cncc(I)c3)[nH]c2cc1Br 587185025 OZQQTCISVWIPOY-UHFFFAOYSA-N 478.913 4.755 0 1 JJAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344512 GWIHKAQJOXVFTI-WNCULLNHSA-N 473.456 4.917 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1coc3c(Br)cc(Br)cc3c1=O)O2 587374508 YPQVUHUFUSQUGN-INIZCTEOSA-N 479.124 4.915 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587530059 ATSQBRKRNPYHHX-MHZLTWQESA-N 496.629 4.767 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCOc1ccc(I)cc12 587570606 OMVKIYHHJNEUNZ-KNQAVFIVSA-N 486.261 4.636 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=C(N1CCOCC1)Oc1c2ccc2ccccc12 587598168 WTLVLNULQCRCSU-PDDLMNHVSA-N 493.515 4.969 0 1 JJAF CCN(CC)Cc1ccc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)o1 587664708 HCJZYLJJGQHZKU-UHFFFAOYSA-N 488.588 4.739 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cnn2[C@@H]2CCCCO2)N1 587675685 ASUYOIUDAZJXFP-YKJXYISPSA-N 473.184 4.870 0 1 JJAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(Cl)cc21 587729845 HYABOYCBJCLZPR-CHNSCGDPSA-N 483.740 4.967 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(OCC(=O)O)cc2)N1 587792984 MKCDGYOQNDRFHP-MYYSRTQBSA-N 470.338 4.878 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)N1 587829118 VZIGKIFSLLUSAP-RZFZLAGVSA-N 484.321 4.811 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587853208 LNURVCYRCTUSQE-ZLOXQWCVSA-N 486.410 4.720 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]1(C)c1ccc(NC(=O)c2cccnc2C(=O)O)cc1 962371708 HKDDJAUMTMRCNH-MHZLTWQESA-N 486.597 4.754 0 1 JJAF O=C(O)[C@@]1(Cc2cccc(Br)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962950198 FECIENKGKGXGSF-NRFANRHFSA-N 484.312 4.642 0 1 JJAF C=Cn1c([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc2c1CCN(Cc1ccccc1)C2 962976733 ODDYSROZIAHOPY-NLFFAJNJSA-N 483.946 4.767 0 1 JJAF C[C@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CC(=O)N(C)C)c(F)c2)no1 1857574821 KIRJNFOFJFJCJS-OLYGJCCJSA-N 459.562 4.712 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1cc(CCCCCO)nn1 1857592089 GAGYCEORUZGCKR-QHCPKHFHSA-N 481.394 4.940 0 1 JJAF CC1(C)C[C@H](O)[C@@]23CO[C@@]4(CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(CO)[C@@H]6CC[C@]5(C)[C@]4(C)CC2=O)[C@H]3C1 2356466115 UBSZZAWQZGSBHF-PHLZIHETSA-N 488.709 4.504 0 1 JJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccc4c(c3)OCO4)C=C2C)cc1 2356541009 MYYQVEGNDBPPRH-SONWIMMPSA-N 492.616 4.715 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCCO)C2 2356834976 GAQBMWHEMZQSJT-XEDGMNADSA-N 456.695 4.662 0 1 JJAF COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCc5ccccc5C4)c32)cc1 36382406 DOUAPOMHINZVRW-AREMUKBSSA-N 491.595 4.618 0 3 JJAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCc1ccccc1Br 767063 AQWXIEIQTYKKQX-JTHBVZDNSA-N 465.347 4.866 0 1 JJAF O=CN(O)[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1 13471933 GXQXFRYCUXQDFS-OAQYLSRUSA-N 481.448 4.740 0 1 JJAF CCOc1c(C)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1 13487786 BUKCLODEJXBPTD-UHFFFAOYSA-N 491.373 4.844 0 1 JJAF COCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCC1 13817653 BADDGEGOMPMKGI-IBGZPJMESA-N 493.387 4.564 0 1 JJAF NCCc1c([C@H](CN)c2c[nH]c3cc(Br)ccc23)[nH]c2cc(Br)ccc12 15253045 OIMJVUYYZQBQMK-MRXNPFEDSA-N 476.216 4.766 0 1 JJAF biogenic Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N21 15954766 HXYRRHXAYUSGMX-LEAFIULHSA-N 467.544 4.543 0 1 JJAF biogenic CO[C@@H]1CCCN1c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1 26173475 HAKVGTIAOSHOCH-HXUWFJFHSA-N 477.366 4.671 0 1 JJAF Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1 26729520 MNYODQSAKDAGDY-UHFFFAOYSA-N 487.050 4.930 0 1 JJAF CC[C@]12CCCN3C[C@H](OC(=O)c4ccccc4)[C@]4(C(=Nc5ccccc54)[C@@](Cl)(C(=O)OC)C1)[C@@H]32 27200438 AYKWNXNCDKKHTE-WNRIYMGBSA-N 493.003 4.665 0 1 JJAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccnc3)C3CCN(Cc4ccccc4)CC3)cc21 28242433 KAVURWIMJLUBSQ-FMIVXFBMSA-N 480.612 4.702 0 1 JJAF CC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1 38281159 SQUSRPSDGQAMRV-RXFWQSSRSA-N 450.487 4.520 0 1 JJAF biogenic C/C1=C/C[C@@H](/C(C)=C/c2coc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 40401289 QJBTYCVYJKZKMC-GIQCAXHBSA-N 475.626 4.798 0 1 JJAF Cc1nc(-c2ccc3[nH]ccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1 40934892 BAAZKGXCTRVBMU-UHFFFAOYSA-N 462.556 4.937 0 1 JJAF Cc1cc(OCCCN2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 45337303 JOWPTEYZLVELTA-FQEVSTJZSA-N 468.395 4.579 0 1 JJAF COc1ccc([C@H]2CN(CCCC3CCNCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1 71317722 XYGRNQZFVPWKIM-JYFHCDHNSA-N 470.057 4.574 0 1 JJAF CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1 72126105 CGYQYUCLJUDKAW-PKTZIBPZSA-N 489.664 4.610 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OC[C@H]4CCCN4C)C3)co2)cc1 82069592 KVHRDWPMCCHSIH-XZOQPEGZSA-N 497.636 4.790 0 1 JJAF COc1cc2nc(NCCCNC(=O)c3cc(F)ccc3C)nc(NCc3ccco3)c2cc1OC 82118640 SRMOAIGVBFZBLF-UHFFFAOYSA-N 493.539 4.532 0 1 JJAF COc1cc(-c2nc(NCCc3ccc(F)cc3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82166540 CCQNOJAPASYWKA-UHFFFAOYSA-N 464.497 4.927 0 1 JJAF COCCn1c(-c2ccc(OC)cc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178766 KQNIALBZEDBNBU-UHFFFAOYSA-N 457.456 4.779 0 1 JJAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](CC2CCCCC2)N3)c1 82205910 YYECMSHAPGDKLK-QHCPKHFHSA-N 492.595 4.583 0 1 JJAF O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12 84616325 ZCXGBZBYJLTJPG-UHFFFAOYSA-N 472.928 4.719 0 1 JJAF COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)C2)cc1OC 95572653 YLXSIFVLVMRPPV-XMMPIXPASA-N 493.585 4.511 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95688797 UBWMIYXJQVYFAA-CUVVAGTFSA-N 499.627 4.571 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1 95877169 RFUZVCVZMIURGH-HZFUHODCSA-N 489.591 4.958 0 1 JJAF CCCCc1nnc(SCC(C)C)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1 103214351 FPPSQDPPIKRYFN-UHFFFAOYSA-N 490.637 4.850 0 1 JJAF COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1 205158164 ROUZGKLJECIXEC-XVTSZCMISA-N 460.574 4.844 0 1 JJAF CCC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(OC)cc2)c1 206899517 KGQUINXFZZZFNU-UQBPGWFLSA-N 460.574 4.714 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)cc(F)c1F 220381965 KKFGLZZDCGSABU-HXUWFJFHSA-N 495.885 4.551 0 1 JJAF CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2)CC1 299822941 RCOJEYHANJNGFZ-UHFFFAOYSA-N 462.981 4.987 0 1 JJAF O=C(Nc1ccc(F)cc1)Nc1cc2c(cc1N1CCOCC1)/C(=C/c1ccc(F)cc1)C(=O)N2 473105991 WACUYTABSDLVNP-BKUYFWCQSA-N 476.483 4.938 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C[C@@H](O)[C@@](C)(CCC=C(C)C)O4)O2)ccc1O 473130174 KGEXXFMIHPTSAT-RQADYFSKSA-N 454.519 4.614 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@H](C)O1 586967760 DDRVTLWKBVFSQR-STQMWFEESA-N 474.512 4.826 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(CCNc3ccc(Br)cc3)nc2c1 586994781 CGYJILXVRRLPRH-UHFFFAOYSA-N 467.161 4.919 0 1 JJAF O=C(COc1ccccc1-c1nc2ccc(Br)c(O)c2[nH]1)Nc1ccccc1F 587154438 OKPHGXKLMJHNER-UHFFFAOYSA-N 456.271 4.855 0 1 JJAF C[C@@]1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587175585 ZUWQMDWEVLCTOA-QHCPKHFHSA-N 485.924 4.785 0 1 JJAF COc1cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)ccc1OCC(=O)NC(C)C 587224557 OYLQBILBULUTQW-UHFFFAOYSA-N 486.288 4.923 0 1 JJAF CCn1ncc(I)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333373 GDJUCQXVFXTRTD-RXVVDRJESA-N 492.288 4.627 0 1 JJAF COc1cc(Br)c(Br)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1O 587377218 LTOJXLBYHQVSAZ-LBPRGKRZSA-N 457.118 4.523 0 1 JJAF COc1c(I)cc(Br)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587388050 ZSEBRRYRTQXFHC-HNNXBMFYSA-N 488.119 4.659 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1c(-c4ccc(OC)c(OC)c4)nn4ccnc(Cl)c14)[C@@H](C2)C3=O 587420398 KRGARVMBGYOCOQ-OWJWWREXSA-N 477.904 4.564 0 1 JJAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Cl)c1OCC(=O)N(C)C 587499259 SAYNVRSWCGXXTJ-OAQYLSRUSA-N 457.954 4.791 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OC 587537960 BZZZYVWOOLPJCF-RXVVDRJESA-N 457.276 4.875 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546068 NQVBZLSROWXBRL-XUZZJYLKSA-N 483.314 4.965 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3ccc(F)cc3)c(=O)c3ccccc23)cc1OCC 587668589 APLIQADPXXIDJU-UHFFFAOYSA-N 462.477 4.719 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC 587669125 RJPSTAIZQCWORH-OAHLLOKOSA-N 466.925 4.612 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587671466 XUPMGITYEWEYBW-UHFFFAOYSA-N 474.586 4.869 0 1 JJAF C[C@H]1CN(CCOc2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)O1 587767187 IZXOMMRRPFHVPD-MJZOOFNFSA-N 477.418 4.700 0 1 JJAF CCN(CC)C(=O)[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806011 UKCCDDQQHOOQFM-PSLXWICFSA-N 458.375 4.716 0 1 JJAF COc1cc(NC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c(OC)cc1Cl 587866430 DARONLORYJUNFP-UHFFFAOYSA-N 456.808 4.723 0 1 JJAF Cc1cc(S(=O)(=O)N2[C@H](CNCC(F)(F)F)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F 653775528 MPXOJDHCJPGQBW-PKOBYXMFSA-N 462.484 4.628 0 1 JJAF C[C@@H]1N(Cc2ccccc2)[C@H](C)[C@H](C)C[C@]12N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962645008 UCSJMLJUNCHBBR-WQIJBJTJSA-N 462.512 4.698 0 1 JJAF COc1ccc(OC)c([C@]2(c3cncc4ccccc34)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963021555 GKNVLRMOYURNLQ-SONOPUAISA-N 465.553 4.597 0 1 JJAF CCOC(=O)CCC[C@]1(c2cc(C)cc(Br)c2)NCCc2c(C(=O)O)cccc21 963126669 WORTXQKGZSJJRU-HSZRJFAPSA-N 460.368 4.578 0 1 JJAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)c2cnccc21 1772614035 WCZASCVBUFSGKL-UHFFFAOYSA-N 496.489 4.590 0 1 JJAF O=C(c1ccc(-c2ccccc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1 1857551022 KNGKMDYIAHOGSZ-UHFFFAOYSA-N 480.008 4.689 0 1 JJAF O=C(NCCN=c1c2c([nH]c3ccccc13)CCCC2)c1ccc2nc(-c3ccccc3O)[nH]c2c1 1857645827 BFOUPLNMOVXDBE-UHFFFAOYSA-N 477.568 4.626 0 1 JJAF COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc4oc(-c5ccc(F)cc5)nc4c3)[nH]c2c1 1857755820 JZPQTOIYSLSDTQ-UHFFFAOYSA-N 459.433 4.745 0 1 JJAF COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1OC 1911575559 FUZNLPLRHACQDA-UHFFFAOYSA-N 481.618 4.873 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](O)C=C1C3=CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)C[C@H](O)[C@]12O 2356789021 CUHUOUYPBYOPRV-HJYSUENOSA-N 474.682 4.936 0 1 JJAF COC(=O)[C@H](C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356805456 ZTPKUTVKSSKYSQ-WQAMSWAQSA-N 462.671 4.916 0 1 JJAF CCc1nc2c(OCCc3cccc(OC)c3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 61906539 ZHTLXNRSQNOHQY-UHFFFAOYSA-N 459.546 4.812 0 3 JJAF COC(=O)C1=C(C)N(C)C(NCc2cccc(C(F)(F)F)c2)=N[C@@H]1c1ccc(Cl)cc1 199730944 CYURVTMUALYXDL-LJQANCHMSA-N 451.876 4.938 0 3 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)cc1 769870 OOAXSCISWATVMV-ILBGXUMGSA-N 463.603 4.664 0 1 JJAF Cc1cc(C)nc(O[C@H](C(=O)O)C(OCCc2ccc(O)cc2)(c2ccccc2)c2ccccc2)n1 13799609 VWXMUZZYWKEWJY-AREMUKBSSA-N 484.552 4.834 0 1 JJAF O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(Cc2c[nH]c3ccc(F)cc23)CC1 13826843 DXRDZPVBTJXJJM-UHFFFAOYSA-N 461.562 4.844 0 1 JJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 15967704 ABQYHKOPOMMFJH-AOYPEHQESA-N 476.536 4.567 0 1 JJAF biogenic CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1 26657423 HQVJHFYNRAFFEX-MRXNPFEDSA-N 483.295 4.518 0 1 JJAF C[C@H](O)c1cc(S(C)(=O)=O)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)O 28821738 WYSFYSZKCNDVLL-KUUHDYPXSA-N 460.979 4.775 0 1 JJAF COc1c(C)cc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1C 29546542 GGRLGZLDQLPENX-JOCHJYFZSA-N 478.570 4.985 0 1 JJAF NCC[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40894908 LFVNJRHXJWMHHS-KRWDZBQOSA-N 455.381 4.874 0 1 JJAF COc1ccc(OCCN(CC(=O)NCc2ccccc2Cl)Cc2cccs2)cc1OC 40937138 FCWWAWVGMYGQKB-UHFFFAOYSA-N 475.010 4.616 0 1 JJAF Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)n1 71316037 FMDRTNXPTYKXSY-UHFFFAOYSA-N 488.636 4.616 0 1 JJAF CCOc1cnc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2c1 72181417 UNSQCOBKHPRJKD-UHFFFAOYSA-N 470.573 4.879 0 1 JJAF Cn1cc(-c2cc(F)c(CN3C(=O)[C@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1 95589713 CMVXNNZGYVFEBD-MHZLTWQESA-N 462.544 4.798 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95727657 AVFCLOVKAROERI-CUVVAGTFSA-N 481.612 4.530 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95864597 HSUTUXIRAOUEMZ-DYLHXGEVSA-N 499.627 4.571 0 1 JJAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95893613 ZVKQXEMWIJBUQB-KMDXXIMOSA-N 451.929 4.860 0 1 JJAF CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccsc2)c2sccc23)cc1 96271318 OMDKGZLKVKEUCR-UHFFFAOYSA-N 491.570 4.957 0 1 JJAF CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C 96902569 RPOZCCBNIDBVCM-JTODIARKSA-N 458.639 4.890 0 1 JJAF CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccn1 100078458 AMRCSUYOSNECRQ-HHHXNRCGSA-N 475.593 4.562 0 1 JJAF CCCCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c1c(Cl)c(C)nn1C 103287075 UPDGIZHFPBMNIC-UHFFFAOYSA-N 478.033 4.897 0 1 JJAF CC(C)(O)[C@@H]1[C@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]42C)[C@H]13 119316730 TUGGKIJIUJBTCO-YWBOUNBESA-N 488.709 4.706 0 1 JJAF in-man CCN(CC)CCNc1cc(Nc2cc(C(C)C)[nH]n2)nc(NCc2cc(C(C)C)no2)n1 139601071 OPGCMCMTNNWFAS-UHFFFAOYSA-N 455.611 4.544 0 1 JJAF O=S(=O)(N[C@@H]1[C@@H]2CC[C@@H]1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1 169345855 QGCMTZLAQQNVTP-SLKLDTOVSA-N 474.051 4.783 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5ncc6ccc(F)cc65)C4)cc23)ccn1 200846850 DJNCOBQAVLTXPU-DWACAAAGSA-N 498.562 4.526 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1ccc(F)cc1F 206782920 LEOYDZBKHDOADK-HXUWFJFHSA-N 494.903 4.822 0 1 JJAF C[C@@H](c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1)N1C[C@@H](C)N[C@H](C)C1 209683111 QRVDKFYXIGYWDP-QRVBRYPASA-N 460.626 4.870 0 1 JJAF O=S(=O)(Cc1nc2cc(Br)cc(Cl)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951249 RZYSUGPWZZTXOD-UHFFFAOYSA-N 483.819 4.911 0 1 JJAF COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1S(=O)(=O)C(F)F 586987568 YVVMNEHDSBKECP-UHFFFAOYSA-N 467.449 4.824 0 1 JJAF O=C(Nc1nc(Cc2nc3c(Cl)c(Br)cnc3[nH]2)cs1)c1cccs1 587018884 AYLKERPGKOLQOS-UHFFFAOYSA-N 454.762 4.735 0 1 JJAF CC(C)(C)n1cc2c(n1)[C@]1(CC3(CCNCC3)O2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336602 AGGCHNCQJOWMKO-QDPGVEIFSA-N 491.563 4.642 0 1 JJAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339761 ZJELVWYYZSRVPJ-ZCYQVOJMSA-N 456.416 4.713 0 1 JJAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)cc1 587534435 DSYMCRIFOJUXQF-LBNVMWSVSA-N 472.493 4.549 0 1 JJAF CN(C)CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587541397 UGGFQBYOCSRARV-QPPBQGQZSA-N 484.346 4.798 0 1 JJAF COc1ccc(-c2nc3ncccn3c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587774978 PCWBJSWJWTUCEK-LRTDBIEQSA-N 467.342 4.930 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(OC(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587790684 HHMVCUOHWCQYIJ-QKFKETGDSA-N 478.358 4.551 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587858819 UPZFIHQTKKGYMA-WVDJIFEKSA-N 453.377 4.523 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(C)cc1)c1c(N)sc2c1CCOC2 963638716 UPEFDPKXAWPTGU-DXPJPUQTSA-N 450.604 4.555 0 1 JJAF COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O 1857590468 RIWTUJFFSTVYPW-UHFFFAOYSA-N 462.569 4.501 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1CCN1CCC(c2c[nH]c3ccccc23)CC1 1857619806 MBEFGVUBZHPTOB-OAQYLSRUSA-N 458.537 4.510 0 1 JJAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3sccc23)cc1 1857645596 KPIBQGSGWBLLDW-UHFFFAOYSA-N 473.489 4.729 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]2[C@]1(C)O 2356546239 FJBWUBWZSSBDEN-WYXZKXHFSA-N 486.693 4.785 0 1 JJAF COc1ccc2nc(C[C@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@@H]3CC(=O)O)[nH]c2c1 2356604779 GIYBIAHXIFSGNX-WBVHZDCISA-N 477.483 4.626 0 1 JJAF COc1ccc([C@@H]2C=CCN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18129953 JWVXSNPKIPVSDQ-VWLOTQADSA-N 460.505 4.975 0 3 JJAF COc1ccc(C2=NO[C@H](Cn3nc(C(=O)NCc4ccccc4OC)cc3-c3ccccc3)C2)cc1 36384179 MNACXADBUGZLKK-DEOSSOPVSA-N 496.567 4.691 0 3 JJAF COc1ccc([C@H](CC(=O)c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)cc1OC 2035097 NIKYDTDTULWRNP-SFHVURJKSA-N 474.465 4.649 0 1 JJAF CCc1ccc([C@@H]2CN3C(=O)CN(CCCOC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2127765 RPQGFBGQWBQXFJ-MUAVYFROSA-N 473.617 4.577 0 1 JJAF biogenic O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4205453 FAXVYFJFEBUXIQ-XNMGPUDCSA-N 490.003 4.547 0 1 JJAF CN(C)S(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1 14945523 URIVJQHUBZZRBI-UHFFFAOYSA-N 489.384 4.866 0 1 JJAF CC(=O)OC[C@]12CC[C@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@@H](C1=CC(=O)O[C@@H]1O)O2 15157163 VSNRQJCSNGQROZ-KXPGQYEMSA-N 460.611 4.538 0 1 JJAF O=C(/C=C/c1cccnc1)NCCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 27653614 ZVPYJIZZZFVPSG-FOCLMDBBSA-N 469.629 4.639 0 1 JJAF C[C@@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 28952112 PYYPZMAUJKZZBD-KCWXNJEJSA-N 486.612 4.556 0 1 JJAF Fc1ccc(OCCCN2CCC(Nc3nc4cccnc4n3Cc3ccccc3)CC2)cc1 29567038 FNLZDEDAZCCXPS-UHFFFAOYSA-N 459.569 4.964 0 1 JJAF COc1cc(Cc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc(OC)c1 40914011 JOKYVNBYTHAQJU-UHFFFAOYSA-N 486.544 4.704 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)cc1OC 82141973 OHZRJQPLJHKNIU-UHFFFAOYSA-N 478.593 4.743 0 1 JJAF CCCCCS(=O)(=O)NC(=O)c1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl 82154358 CXEJVBMFADFMOA-UHFFFAOYSA-N 476.426 4.667 0 1 JJAF CC(C)[C@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206667 HXFBOHAIHQMWNK-HSZRJFAPSA-N 474.605 4.571 0 1 JJAF CCN(CC)C(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]12C(=O)N(c1ccccc1)N=C2C 95557635 VYYYMZWAMJVQSG-LBNVMWSVSA-N 451.570 4.880 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1 95581704 VMSPODOBYMLFAJ-QFIPXVFZSA-N 474.538 4.650 0 1 JJAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C2CCCCC2)N(CCC(C)(C)C)C1=O 100424996 BJHSKDKKAYRFTM-NRFANRHFSA-N 474.623 4.616 0 1 JJAF CCn1ncc2c(N3C[C@@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21 101300171 ADCADUHNSKXDGZ-SFTDATJTSA-N 469.549 4.525 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1Cc3ccccc3C1)CC2 144001272 NCGANQMGPCLLRT-UHFFFAOYSA-N 473.544 4.818 0 1 JJAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC[C@@H](CN2CCCC2)C1 144207929 YNNBQFFYVKBUFU-FQEVSTJZSA-N 481.604 4.712 0 1 JJAF Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F 166371787 YREQTIVVMCLZJB-UHFFFAOYSA-N 493.499 4.546 0 1 JJAF O=C(Nc1cccc(C(=O)c2ccc3c(-c4nc5cccnc5[nH]4)n[nH]c3c2)c1)c1ccccc1 167077325 TWHFSFMHMFBJRP-UHFFFAOYSA-N 458.481 4.985 0 1 JJAF C/C1=C\C[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 169334680 XCNNWUDJILEBEH-DVSQCTIRSA-N 498.664 4.966 0 1 JJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCCCSC)c2)c1 169707397 GCZOECYYKKLDPA-NRFANRHFSA-N 492.645 4.698 0 1 JJAF O=C(NCc1ccnc(Cl)c1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cnccn2)O3)s1 169710699 BAZDGBAKPRASLN-IBGZPJMESA-N 479.949 4.770 0 1 JJAF COc1cc(-c2ccc3ncc([S@](C)=O)c(N4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O 203989628 CNYPZVLROHUNBH-XIFFEERXSA-N 488.053 4.785 0 1 JJAF Cc1cc(C)c(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 217875439 DRYJZAQMCNFRHK-UHFFFAOYSA-N 476.584 4.953 0 1 JJAF Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2Cl)c1 261159814 QPODPRZZYFMFJX-KRWDZBQOSA-N 471.804 4.511 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586935494 IGYVBYFPLDJXTK-CYBMUJFWSA-N 459.971 4.884 0 1 JJAF COC(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)cc3)nc2n1 586951559 YKXLFNXFAFNRCI-UHFFFAOYSA-N 478.574 4.754 0 1 JJAF COc1cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2cc1F 586954870 IDPUSBNRDNZOLC-UHFFFAOYSA-N 457.914 4.782 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1 587005464 JFVVVTNGGBIHDN-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140758 PRLVZQPJZVOFRU-UHFFFAOYSA-N 465.428 4.681 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2c1 587158167 GFKVINLJGVRKMH-UHFFFAOYSA-N 463.538 4.738 0 1 JJAF CCOC(=O)Cc1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587231690 UUHSGDHATQGNBT-UHFFFAOYSA-N 458.518 4.558 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CCCCC1OCCO1)([C@H](C)NC(=O)OC(C)(C)C)CC2=O 587471539 SXDIOPVGFDOWTP-MRDQGFSESA-N 477.598 4.895 0 1 JJAF O=C(COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)Nc1ccccn1 587575084 AJYJYWLEQJTXCZ-IGKIAQTJSA-N 468.465 4.508 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccnc1N1CCN(Cc2ccccc2)CC1 587591679 GHXKQHFBBSLECP-WNJJXGMVSA-N 493.563 4.812 0 1 JJAF Cc1ccccc1[C@@]1(/C=C2/SCC(=O)N2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587620120 XOMOTUSJTVQMQZ-FCIAJCNOSA-N 459.523 4.604 0 1 JJAF COc1cc(Br)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587676541 HFASLHUUJFYXKN-YYSFKGJASA-N 459.153 4.992 0 1 JJAF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(=O)N(C)C 587698696 ZTZOBKGCBGNUKI-LAJNKCICSA-N 499.808 4.731 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cc(C)ccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792119 AIPSZAMWYAOYCE-WNSKOXEYSA-N 462.359 4.505 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810749 UJGWQYHXGZSPIK-YTEVENLXSA-N 450.348 4.728 0 1 JJAF CCOc1cc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)cc(Cl)c1OCC(=O)N(C)C 961327794 VISGSJRZIASEDH-NRFANRHFSA-N 493.829 4.736 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1ccc(Br)cc1S(C)(=O)=O 962372608 IZEJWVSUDUNQMR-NRFANRHFSA-N 479.465 4.574 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(CC(=O)Nc1ccccc1C)N(C(=O)c1ccccc1N)CC2 963134178 BXZZDXFOOXGXAV-NDEPHWFRSA-N 473.573 4.537 0 1 JJAF CCOC(=O)[C@@]1(c2cccc3ccccc23)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189767 XBQRNQAWQCZDKI-JPYJTQIMSA-N 477.866 4.918 0 1 JJAF COc1cccc2c1OCC[C@@]21c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854895 QBZDIWQRZRCXGO-DWXRJYCRSA-N 453.535 4.666 0 1 JJAF COc1cc2c(NC3CCN(C)CC3)cc([C@H]3CC[C@@H](C)O3)nc2cc1OCCCN1CCCC1 1857631424 BZJGYMRAKCPWJV-FQRUVTKNSA-N 482.669 4.854 0 1 JJAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CC[C@@H](C)CC(=O)CC[C@H](O)COC(C)=O 2356795947 MQMDOMYLCZJWMS-KDDRXCPHSA-N 452.632 4.837 0 1 JJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356850963 QCLYQFRUZCTXEF-PPJWLVRDSA-N 466.597 4.882 0 1 JJAF O=C(O)[C@@H]1CCCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)C1 3940674 XEKXLTGSRAVVJK-KZJSRBBCSA-N 493.503 4.964 0 1 JJAF C=C[C@](C)(CC[C@](C)(O)C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](COC)NC(=O)[C@@H](C(C)C)N2C 13378479 WEUZJJDCWFFQKO-PTZCGBPFSA-N 483.697 4.947 0 1 JJAF biogenic COc1cc([C@H]2COc3cc(OC)c4c(c3[C@@H]2OC(C)=O)CCc2cc(O)ccc2-4)ccc1O 13378524 QDTMSPUGALRFKA-NFQMXDRXSA-N 462.498 4.661 0 1 JJAF biogenic O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1[C@H]1C[C@H]2CC[C@@H]1C2 14945374 PETCVZZPKYJZAU-BKSPAHHJSA-N 473.621 4.885 0 1 JJAF CC(C)N1CCC[C@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964657 CPCOASVFHXAUFI-FQEVSTJZSA-N 485.650 4.739 0 1 JJAF CC(C)C[C@H](C(=O)NC[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958691 PRZHJFGJOCZCII-OLIZHGJZSA-N 486.616 4.538 0 1 JJAF biogenic CN(C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1 29415978 HFERJRPYKOQMRN-QFIPXVFZSA-N 475.637 4.821 0 1 JJAF CCCCN(CC)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 29560818 LPNSPIOOVDEVLP-UIOOFZCWSA-N 485.713 4.864 0 1 JJAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2)C1 35985293 XNKVHKJOPPUUAZ-FULLSBAXSA-N 473.702 4.671 0 1 JJAF Cc1cc(C(=O)N2CCc3ccccc3C2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 40392970 XFZHZEHMVPIRKP-UHFFFAOYSA-N 476.580 4.578 0 1 JJAF CN(Cc1ccc(-c2nccs2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 45505798 KMYYXNZFDDEWMA-UHFFFAOYSA-N 495.608 4.597 0 1 JJAF COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c(OC)c1 53021603 HZACYYQCKLSFDB-UHFFFAOYSA-N 496.652 4.746 0 1 JJAF Cc1ccc(N2CCN(C[C@H](O)COc3ccc(F)cc3C(=O)CCc3ccc(F)cc3)CC2)cc1 73168614 LQGLFJWTRFRNEW-SANMLTNESA-N 494.582 4.651 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cc(OC)ccc2OC)cs1 82193911 VVDQHSFDRQMIRJ-UTKZUKDTSA-N 485.654 4.906 0 1 JJAF CSCC[C@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NCc1ccc(F)cc1 82195461 VDWZGPIPCQJJCJ-FQEVSTJZSA-N 472.611 4.758 0 1 JJAF O=C([C@H]1CCCN1C(=S)Nc1ccc(F)cc1)N1CCC(c2noc3cc(F)ccc23)CC1 95597384 NAWVAQDDBCJRES-HXUWFJFHSA-N 470.545 4.673 0 1 JJAF CCCOc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)ccc2F)c1 96177705 PJVJAUVDPGIVNS-KITIHOALSA-N 481.543 4.592 0 1 JJAF COc1nc2ccc(Br)cc2c2c1[C@](C)(OC[C@@H](O)Cn1ccnc1)c1ccccc1-2 96907767 ZBXIIAGQKSQLDR-UPCLLVRISA-N 480.362 4.524 0 1 JJAF COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3c4ccccc4nc-3c2O)cc1 100705523 OLZZPBHPDPGXKA-UHFFFAOYSA-N 486.553 4.979 0 1 JJAF Cc1cc(Cl)nc(NC(=S)NC(=O)c2c(-c3ccc(Cl)cc3Cl)noc2C)n1 103184394 JBTMQTICLLBTNB-UHFFFAOYSA-N 456.742 4.835 0 1 JJAF COc1ccccc1[C@@H]1[C@H](C(=O)c2cccnc2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696264 XPQHKSKFYZWFPG-DNQXCXABSA-N 468.534 4.975 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1COc2ccccc2C1 169697240 YGNIYGXERUDUPC-GVXSCFBNSA-N 490.644 4.911 0 1 JJAF CCC[C@@H](C(=O)NCC(=O)OCC)n1c(Cc2ccccc2)nc2cc(Cl)c(Cl)cc21 169700649 NJKINVSSHGFKCS-IBGZPJMESA-N 462.377 4.954 0 1 JJAF CC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCCc2ccc(OCC(=O)O)cc2C1 198817754 WWMRNTNGEJGTOB-HXUWFJFHSA-N 451.350 4.622 0 1 JJAF in-vivo COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C\c4ccc(F)c5ccccc45)CC3)c2c1 206909328 SSZBDDXEEFTDJX-NHNSXGRTSA-N 499.586 4.863 0 1 JJAF C=CC(=O)N1CCC[C@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1 210610656 CXICEXOWGOQDAE-SFHVURJKSA-N 456.468 4.965 0 1 JJAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2Oc2ccc(Cl)cc2)CC1 299855121 DFZKXMIRDVGLLV-UHFFFAOYSA-N 463.965 4.738 0 1 JJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 299876718 GEANZGKXFJQZHS-XYPYTLBUSA-N 479.529 4.588 0 1 JJAF O=[S@@](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(c1ccccc1)c1ccccc1 586959787 MHDKBSBUQDJHIX-UMSFTDKQSA-N 469.570 4.661 0 1 JJAF O=C1CCc2cc3nc(Cc4ccc(NC(=O)c5ccc(Br)o5)cc4)[nH]c3cc2N1 587008881 ZKUMJBRCHABMAU-UHFFFAOYSA-N 465.307 4.646 0 1 JJAF O=C(Nc1nc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cs1)c1cccs1 587020153 ZAYCDDHPEOMPDF-UHFFFAOYSA-N 459.425 4.973 0 1 JJAF Cc1nc2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc2cc1Br 587154906 UVJXBRKXDOFWPA-UHFFFAOYSA-N 461.316 4.636 0 1 JJAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587168530 INRRJTQUNQKMAA-LJQANCHMSA-N 487.579 4.842 0 1 JJAF Cc1c(Br)cc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1C 587185222 ZODXOYFHEOGECJ-CQSZACIVSA-N 470.152 4.789 0 1 JJAF CCS(=O)(=O)Nc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369365 GPUVUGGUQKTLND-ISKFKSNPSA-N 455.507 4.567 0 1 JJAF CC(=O)[C@H](O)[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533467 UFCZBQUHOGPJBT-LCUIVBHPSA-N 496.559 4.695 0 1 JJAF COC(=O)C[C@]1(Cc2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545099 GESUBCUOZRBBDN-URXFXBBRSA-N 472.415 4.917 0 1 JJAF CCc1cccc2c([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn(CC(=O)O)c12 587580736 ZEYIEXVPZXUWOJ-WNCULLNHSA-N 457.482 4.871 0 1 JJAF 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963198896 BAVKJEWFJWBJNZ-CDZLVEKZSA-N 490.692 4.796 0 1 JJAF Cc1c(O)ccc2c1[C@](c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N[C@H](C(=O)O)C2 963492536 RQHQLEJNKISUDS-HTAPYJJXSA-N 462.855 4.659 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(Cc1ccccc1)CN(C)C 963855094 RGANIFFPCSZIMU-AMGIVPHBSA-N 452.595 4.631 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1cccs1)CC3 1772579613 LNGCJQYAMRRNQJ-GOSISDBHSA-N 458.612 4.763 0 1 JJAF C[C@H](C(=O)NCC(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772597597 VLBASWQGQQSBGW-XAUMDUMWSA-N 499.480 4.555 0 1 JJAF O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cccc(-c3ncccn3)c2)CC(F)(F)C1 1772601329 QDXUOYATZLMXIT-QGZVFWFLSA-N 456.880 4.533 0 1 JJAF CCCS[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857592041 XKBRXAGSYLBNQS-QHAWAJNXSA-N 468.040 4.997 0 1 JJAF COC(=O)c1ccc(-c2nnn(CC(=O)[C@@H](C)Oc3ccc(Oc4ccc(Cl)cc4)cc3)n2)cc1 1857603744 WVWZMTRVFWZJBQ-MRXNPFEDSA-N 492.919 4.609 0 1 JJAF CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccc2ccccc2c1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1857649697 WTQBFXFDJQXVMW-SHQJHCBDSA-N 486.608 4.861 0 1 JJAF CNCCCN(C)C(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857752501 PDPURTHSHRGVEN-ZTAZLRCVSA-N 454.611 4.595 0 1 JJAF CC(C)(O)C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@@]23C)O1 2356432239 USZRIUNXJIEEBG-YQMJXKAXSA-N 488.709 4.811 0 1 JJAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@]14C=C[C@H]5C[C@@]1(C[C@]41CCC[C@H]1[C@@H]5NCCNC1CCCCC1)[C@@](O)(C3)C2 2356771462 YCVUXZLAQBBJDL-VPTBENNOSA-N 492.748 4.718 0 1 JJAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 13660496 PSKFXLOBYRBVIG-SANMLTNESA-N 476.916 4.747 0 3 JJAF CC(C)(C)OC(=O)N1CCC(C[C@@H]2CC(c3ccccc3)=NO2)(C(=O)NCc2ccccc2)CC1 36387264 ONSUHXQIVHBLOB-QHCPKHFHSA-N 477.605 4.903 0 3 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 772285 VKUSSUNOKBDVMU-NGYIFUPDSA-N 487.358 4.944 0 1 JJAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4208194 WAFCDADWXVRWFH-KLJDGLGGSA-N 487.987 4.836 0 1 JJAF CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(C)c21 13586252 WIQGPOWORKUTND-UHFFFAOYSA-N 450.579 4.943 0 1 JJAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(CC=C(C)C)ccc2c1[C@H](O)[C@H]1NC(=O)[C@H](C)NC1=O 14855825 FAJDKWDVIHHSTP-MUEKUWCCSA-N 477.649 4.685 0 1 JJAF biogenic O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1 16850728 WTKTVCYHQVVXTP-AWNIVKPZSA-N 494.288 4.859 0 1 JJAF O=C(CCCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O 26579112 GLZLZRHLPUFKOL-UHFFFAOYSA-N 453.278 4.527 0 1 JJAF CCC1=NN2C/C(=C/c3ccc(OCCOc4c(C)cccc4C)c(OC)c3)C(=O)N=C2S1 28459126 PCGLZMCNUHTWSN-UYRXBGFRSA-N 465.575 4.822 0 1 JJAF C[C@@H](NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29552914 DIKZHRFXIOLRQM-PUAOIOHZSA-N 482.918 4.583 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3)cn2)c2ccc(OC)nc2)cc1 40863229 NGCKJOYCXUOKQN-UHFFFAOYSA-N 461.543 4.556 0 1 JJAF NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@@H]1c1ccc(F)cc1 53298580 HZBFCVQTWRSCGU-OAHLLOKOSA-N 457.166 4.745 0 1 JJAF Cc1nc2ccccc2nc1CN1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 55042578 GGYDWUZQZIPLKI-MUUNZHRXSA-N 455.558 4.619 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccc(C(C)(F)F)cc1 64274854 UICICMPNNHTAOJ-MGPUTAFESA-N 473.520 4.608 0 1 JJAF CCN1C(=O)c2nc(-c3ccccc3F)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71340546 XMFGXBCERJNZNE-FQEVSTJZSA-N 467.495 4.692 0 1 JJAF O=C(O)c1cn(Cc2cccc(F)c2)c2ccc(Cc3cccc(Cl)c3F)c(O)c2c1=O 72113850 VPASDQJKTOJATO-UHFFFAOYSA-N 455.844 4.976 0 1 JJAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 73169751 AULVCSFMTFTXKC-DYHCTOSPSA-N 484.644 4.590 0 1 JJAF CCN(CC)c1nc(NCc2ccc(Br)cc2)nc(Oc2ccc(OC)cc2)n1 82066916 SBEVSTWJYDFIQR-UHFFFAOYSA-N 458.360 4.893 0 1 JJAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144323 CCONTZAIEZTKLJ-OALUTQOASA-N 482.625 4.524 0 1 JJAF 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458.480 4.562 0 1 JJAF Cc1nc(-c2ccccc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)s1 169702666 NQIBQWKBJOAQQG-UHFFFAOYSA-N 463.559 4.808 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@](CCc3cnc[nH]3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169716949 DFAQHFYOQRXCPI-WIOPSUGQSA-N 458.624 4.512 0 1 JJAF COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CP(C)(C)=O)c(=O)n1CC2 253690341 DPSBPGVCSPTWHR-UHFFFAOYSA-N 481.533 4.628 0 1 JJAF C[Si](C)(C)CCOC(=O)[C@H]1[C@H]2CC(=O)[C@@H](c3cc(O)ccc32)[C@H]1C(=O)OCc1cccc(F)c1 299809122 HARHJEIXHQYICQ-KELGSRBJSA-N 484.596 4.542 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 299882427 PSFIYYRCPKUSEH-WVWQGWJGSA-N 486.653 4.531 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc12 586961878 TWIURSGZZLGYTR-JLSDUUJJSA-N 475.412 4.723 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 587027464 RADZPFYRVQOTEL-JVPBZIDWSA-N 497.564 4.993 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587043060 XSXQWPOPIGVOFI-FGZHOGPDSA-N 485.034 4.963 0 1 JJAF Cc1c(Br)cc2nc([C@H](C)n3ncc(I)c3C)[nH]c2c1C 587181545 UVOZBDVGRPVDNK-JTQLQIEISA-N 459.129 4.661 0 1 JJAF Cc1cnc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc2c1 587237104 DZFGLTBSQLLEHI-UHFFFAOYSA-N 454.530 4.811 0 1 JJAF CC(=O)Nc1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587334583 JTQRJMXODGZSIX-AHWVRZQESA-N 462.477 4.636 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(OCc2ccccc2)=CO1 587358923 XQPLVUJWPBYUCY-SHQCIBLASA-N 474.440 4.686 0 1 JJAF COc1cccc(OCCn2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587574141 ASUTUYZJQKLUQO-SQHAQQRYSA-N 457.482 4.984 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)c1 587588101 OXSVEZXCBKLBND-OZXSUGGESA-N 453.450 4.944 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)c1 587588103 OXSVEZXCBKLBND-ZEQKJWHPSA-N 453.450 4.944 0 1 JJAF COc1ccc(Br)c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1 587656267 DVUCWMRUEZBARW-UHFFFAOYSA-N 453.267 4.662 0 1 JJAF Cc1ccn2c(Br)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)nc2c1 587678870 DJQQLORGGKYUHD-MGPLVRAMSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1nc(Cl)c(F)cc12 587725782 GAYXOEWZIOSQES-FPVGNUTFSA-N 496.739 4.504 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1c1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587793344 DJGKNRHEGDPDGY-FBTCFPBXSA-N 474.370 4.644 0 1 JJAF COc1ccc(C(=O)CC[C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587811184 VTBKJSRLIMCDQO-PSLXWICFSA-N 478.358 4.854 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(COc2ccc(F)cc2)n1 587860703 DMEPKPGERDIREI-UHFFFAOYSA-N 460.387 4.638 0 1 JJAF CC[C@@H](C(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC)n1cc(Br)cn1 587861513 SJQSKKUPLKCCMF-HNNXBMFYSA-N 457.250 4.828 0 1 JJAF O=C(c1ccc(OCCN2CCN(Cc3ccccc3)CC2)cc1)n1nc2cc1Oc1ccc(F)cc1-2 587875393 KLQMBEXNCHOOCP-UHFFFAOYSA-N 498.558 4.680 0 1 JJAF Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(F)ccc2[nH]1 618011778 HEDJVQKFOJQGMA-UHFFFAOYSA-N 477.672 4.867 0 1 JJAF Cc1cccc(C)c1[C@@]1(c2ncco2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171977 KNVRRJRLWNRLBH-YCRPNKLZSA-N 450.844 4.854 0 1 JJAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@@]3(N[C@@H](C)Cc4c(OC)ccc(OC)c43)C2=O)cc1OC 963605607 GNUNODVHUTYYPG-WLLDTBIWSA-N 489.568 4.510 0 1 JJAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 1772605562 OFDHKZMZEXORRX-HSZRJFAPSA-N 455.646 4.723 0 1 JJAF CC1=C(I)[C@H](c2ccc(F)cc2Br)N=C(c2nccs2)N1 1772643229 IUWFRCZQIGFZOZ-LBPRGKRZSA-N 478.128 4.802 0 1 JJAF COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)c1ccc(C(N)=S)cc1 1857637574 SGNUIRIPKRMDLM-SOFGYWHQSA-N 468.619 4.937 0 1 JJAF COc1cccc2nc(C[C@@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@@H]3CC(=O)O)[nH]c12 2356488132 ZUBSSUURFDVKAQ-NVXWUHKLSA-N 477.483 4.626 0 1 JJAF COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O 8680268 SKSPDNQCJKPBOG-ISKFKSNPSA-N 475.932 4.704 0 3 JJAF aggregator CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2)C1 4208221 CFTKKKIKLYYWMV-VWPQPMDRSA-N 469.969 4.557 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4297008 TXMIBCGGQUEUAI-ANJVHQHFSA-N 487.358 4.944 0 1 JJAF CCO[C@@H](Cc1ccc(OCCN(C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)O 12358172 YXUKYZQBPFMUTF-MHZLTWQESA-N 459.586 4.918 0 1 JJAF CC(C)(Sc1ccc2c(c1)C[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)O 28971902 CZJAPAIWDHFJDF-HNNXBMFYSA-N 454.470 4.829 0 1 JJAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1 29127694 ZUDDCJNMVBIGEJ-QHCPKHFHSA-N 456.571 4.952 0 1 JJAF O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNC[C@@H]3c3ncccn3)cc12 29327966 IMSBLSSUHKSGTN-RUZDIDTESA-N 484.600 4.836 0 1 JJAF CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1 35850677 NZLLRNCZMLGIHF-JWZKTCGFSA-N 483.653 4.513 0 1 JJAF COc1cccc(CNC(=O)c2cccc(-c3ccc(CN4CCC(N5CCCC5)CC4)cc3)n2)c1 45301432 UEUVGUDLBXQNHC-UHFFFAOYSA-N 484.644 4.747 0 1 JJAF Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2CCCOc2ccccc2)c2ccccc2n1CC(=O)O 49792562 CYHJNIDUFZLKIK-MHZLTWQESA-N 490.581 4.597 0 1 JJAF CCCCOCCCNC(=O)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082184 CAMQBRLOVUVABP-QHCPKHFHSA-N 451.567 4.572 0 1 JJAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)s1 95581125 URWGOJSESILPAG-UHFFFAOYSA-N 478.624 4.735 0 1 JJAF CC(C)(CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 96283846 IRCRODKZEYCYNF-DEOSSOPVSA-N 451.567 4.872 0 1 JJAF Cc1cccc(N2C(=S)N[C@@H]3c4cc(Cl)cc(Cl)c4O[C@]2(C)[C@@H]3C(=O)N(C)C)c1 100296581 DUOZCORHMSRZFA-CSODHUTKSA-N 450.391 4.551 0 1 JJAF CC(C)(C)C(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117298739 RBSSJZWOOHFVSQ-OOSCYNTBSA-N 461.650 4.961 0 1 JJAF COCCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696304 IQZOFKOKBNLZHH-RPWUZVMVSA-N 490.556 4.564 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc(C(F)(F)F)cn1 210587236 ITYVSELJZJXNPE-UHFFFAOYSA-N 474.527 4.624 0 1 JJAF CC(C)(C)OC(=O)N1N=N[C@H]2[C@H]1[C@H]1CC(OCc3ccccc3)(OCc3ccccc3)[C@H]2O1 254194400 YORGOOPBWMDNPQ-MBDNFAEBSA-N 451.523 4.643 0 1 JJAF Cc1c(C(=O)NCC[C@H]2CCN(C)C2)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CF)c12 261192592 ZRKYUOPGYZALQM-ZBFHGGJFSA-N 489.592 4.691 0 1 JJAF Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 586914363 DEYYXWATYCSVIV-UHFFFAOYSA-N 491.672 4.984 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Br)cc(F)cc2[nH]1 587000711 SVIWMIMIPHHHAK-UHFFFAOYSA-N 454.049 4.706 0 1 JJAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)s1 587024259 ROAOWASIRXYMKE-UHFFFAOYSA-N 478.294 5.134 0 1 JJAF CC1=C(c2ccc3nc(-c4cc5cc(OC(F)(F)F)ccc5nc4C)[nH]c3c2)NNC(=O)C1 587121803 LWUPLNYUKBNAKL-UHFFFAOYSA-N 453.424 4.741 0 1 JJAF C[C@H](c1nc2cc(I)cnc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130850 YJMOWXCYKOAESH-SCSAIBSYSA-N 473.599 4.897 0 1 JJAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2c(N)ncnc2[nH]1 587200372 ZITKHJQVWKSCAL-FQEVSTJZSA-N 474.565 4.665 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(Br)ccnc2[nH]1 587216408 BBQIJNVUYZTNGP-INIZCTEOSA-N 489.370 4.810 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(=O)c3nn(C)cc3Br)cc1)CC2=O 587460611 UUUVERMBVYANGZ-FQEVSTJZSA-N 485.334 4.766 0 1 JJAF COc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)[C@H](c1ccccc1)O2 587605740 ANVNQHFBMFXVTL-JPZGVGIDSA-N 480.472 4.961 0 1 JJAF COc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OC 587680267 OVSNFONRCDYIDU-HUTHGQBESA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(OCCN)cc2)N1 587745515 FVPFLOPNBZPYHN-GYCJOSAFSA-N 455.371 4.752 0 1 JJAF COCCOCCCc1ccccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587795236 RAGXAARGSNMONO-MWTRTKDXSA-N 450.392 4.982 0 1 JJAF CCOC(=O)[C@@]1(c2cc(C)c(OC)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587807211 LWVIBZUBWASALP-PEBXRYMYSA-N 450.348 4.555 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 587859850 NFBXPYBOUMBNHG-INIZCTEOSA-N 458.345 4.945 0 1 JJAF C[C@]1(c2ccc(-n3cnc4ccccc43)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977409 PKTLBBAUEGZMCL-NTKDMRAZSA-N 453.876 4.820 0 1 JJAF Clc1cccc([C@@]2(c3cccc(CN4CCOCC4)c3)NCCc3nc4ccccn4c32)c1Cl 962979937 BDSZTPXQUNDRCM-HHHXNRCGSA-N 493.438 4.911 0 1 JJAF Cc1cc2ccccn2c1[C@@]1(C(F)(F)F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963135755 FYFNHYBCPDWXHA-BTYIYWSLSA-N 481.496 4.757 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H](F)[C@@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963185587 RRHMMOCYSONXQV-GUXCAODWSA-N 480.886 4.522 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncn1 1772588759 LKIZJVWLCHAZTJ-AVRDEDQJSA-N 474.556 4.653 0 1 JJAF Cc1ccc(-c2noc([C@H]3C[C@@H](N4CCCCC4)C3)n2)cc1NC(=O)c1cnc2ccccn12 1772637329 OCHXFTLSZGBYGB-BGYRXZFFSA-N 456.550 4.677 0 1 JJAF CCOC(=O)N1CCC(C)(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1 1857586651 RPHKHMIFCAQGTB-UHFFFAOYSA-N 462.472 4.939 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CCCC(C)C)N4C3)[C@H]2[C@@H]1C 2356316162 JZOBMNIMOVGNLH-FXSQJESTSA-N 469.622 4.822 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O 2356518935 HRSIKXSIYLWWRZ-NKGRKIGWSA-N 460.652 4.547 0 1 JJAF CC(=C[C@@H]1C=C[C@@H]2CC[C@H](C)[C@H]2[C@]12OC(=O)C(C)=C2OS(=O)(=O)O)CCCc1ccoc1 2356787283 UMNWICRUKDNAMG-MKLFJUHTSA-N 462.564 4.786 0 1 JJAF CC(C)CC[C@@H]1C[C@H](CC2=CN[C@H](N)C=C2)C[C@H]([C@]23CC[C@H](C(C)(C)O2)[C@](N)(CCO)C3)C1 2356852054 QMTBSWOPTMZAPF-NVJCHCIISA-N 459.719 4.601 0 1 JJAF O=C(NCc1ccccc1)[C@@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 95570179 FMNOAOUXWWLSGH-RUZDIDTESA-N 453.473 4.701 0 3 JJAF Cc1cccc(C)c1NC(=O)[C@@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 199206963 NTYCLSBXPOQGMB-MHZLTWQESA-N 453.542 4.928 0 3 JJAF CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11978243 ROBHGJBJDSPSKB-MHZLTWQESA-N 481.600 4.628 0 1 JJAF CCOP(=O)(Cc1ccc(NC(=O)[C@H]2Cc3cc4c(cc3C(=O)CS2)OCO4)cc1)OCC 13556814 RTMPLJPIIZLITG-JOCHJYFZSA-N 491.502 4.661 0 1 JJAF CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13745641 WMMXCXPKHJHIJQ-UHFFFAOYSA-N 450.535 4.653 0 1 JJAF O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cc(F)ccc23)CC1 13826841 DREONVGEOAPMOI-UHFFFAOYSA-N 463.578 4.924 0 1 JJAF CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 15968856 NTXXQZVRLLOOJM-HOYKHHGWSA-N 488.588 4.559 0 1 JJAF biogenic CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)O 26475703 CKRAIKBZLALRCB-IBGZPJMESA-N 464.440 4.798 0 1 JJAF COc1ccc(C(=S)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1 27762986 BOLDNDBTKLPEPH-UHFFFAOYSA-N 460.647 4.784 0 1 JJAF CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)c1 38455542 MDANLHUHMPVKTB-WUFINQPMSA-N 493.692 4.573 0 1 JJAF CS(=O)(=O)c1ccnc2c1c(Sc1ccc(F)cc1Cl)c1n2CCC[C@H]1CC(=O)O 40409428 WBSMJRCXYPFSIK-NSHDSACASA-N 468.959 4.736 0 1 JJAF c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cc6ccccc6[nH]5)nc43)CC2)cc1 45334617 LDTQDFBNNNCIHE-UHFFFAOYSA-N 493.615 4.648 0 1 JJAF O=c1cc(OCc2ccc(C(F)(F)F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1 66262321 HPMOYSAWXGTKNO-UHFFFAOYSA-N 458.480 4.910 0 1 JJAF COCCOc1ccn2c(C(=O)Nc3cccc4c3c(C3CC3)nn4Cc3ccccc3)cnc2c1 72315537 RNDSNACPDQNWRG-UHFFFAOYSA-N 481.556 4.887 0 1 JJAF COc1cc(OC)cc(Oc2cc(NCCc3ccc(OC)c(Br)c3)ncn2)c1 82067344 YIJOISSFHHIZJP-UHFFFAOYSA-N 460.328 4.712 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82210161 LCIYKTKAJKYAGD-AMBDWCSGSA-N 496.696 4.912 0 1 JJAF Nc1cc(-c2ccc(Cl)cc2)nn1-c1cccc(C(=O)NC[C@@H]2CC(=O)N(c3ccccc3)C2)c1 84690673 IUIMWPVXDIJKGY-SFHVURJKSA-N 485.975 4.558 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NO[C@]32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1 95580213 VPTXYIKCPMXAFX-CTSWPSOHSA-N 460.509 4.787 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@H]2C[C@H]3C[C@@H]2[C@H]2[C@@H](C(=O)O)[C@H]32)c1 101421150 SQPUPAACQRNHPK-GWLYHJAMSA-N 489.656 4.670 0 1 JJAF COc1ccc([C@@]23Cc4cc(OC)c(OC)cc4[C@H](O2)c2c(c4ccccc4oc2=O)O3)cc1 102834612 VPTKUWKFOTWBTN-AHKZPQOWSA-N 458.466 4.726 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(OCc2cc(=O)oc3ccc(C)cc23)cc1)NC(=O)c1ccccc1 103285904 VMBSCBCNCNXWST-VWLOTQADSA-N 485.536 4.585 0 1 JJAF CN1CCN(C23C[C@H](NCCCN4CCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 169298858 NNVXQGDDNWNOSQ-LBHPSBJQSA-N 486.748 4.798 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(=O)O 169695094 CPKFYCNPRLIMOP-DHIUTWEWSA-N 491.565 4.767 0 1 JJAF COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1[C@H](C)c1ccccc1)CC2 169702357 TZYBLNLDVCJCKQ-OAHLLOKOSA-N 455.518 4.578 0 1 JJAF COc1c(C[C@H](CC=C(C)C)C(C)(C)O)c(O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1O)O2 238776105 HZKPSYJYCJZEAD-NYHFZMIOSA-N 456.535 4.804 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1)C(C)C 586933369 QKSPEUVXZMHLLU-NRFANRHFSA-N 459.568 4.558 0 1 JJAF COc1cc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587010067 FRBVNFLGXHZDQB-ZLWXWRSGSA-N 491.973 4.596 0 1 JJAF COc1cc(OC)c2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc2c1 587088776 RFJLRGFDTLMQNL-MJGNDDOPSA-N 489.403 4.982 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc5c(cc4[nH]3)NC(=O)CC5)nc2n1 587115484 WNHRQHRDJKPIFZ-UHFFFAOYSA-N 460.485 4.913 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(F)cc(I)cc1F 587567558 DOMVYJOHHRZPHF-PXNSSMCTSA-N 480.204 4.978 0 1 JJAF CCc1nccn1Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587579335 UQDKYBXXEULHLO-IGKIAQTJSA-N 456.498 4.911 0 1 JJAF COCOc1ccc([C@@]2(c3ccccn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587587255 LYLFWHIIMCZVMI-IGKIAQTJSA-N 455.466 4.675 0 1 JJAF COc1ccccc1/C=C1\N2CCC(CC2)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587588384 KJZKUQOCSDKDBP-MKEBSSDSSA-N 455.510 4.868 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)Oc3ccccc3OC)c(=O)c3ccccc23)cc1OCC 587672693 XYVVQDAENABVBH-SFHVURJKSA-N 488.540 4.977 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587799451 ZIERWMFXXHXXPT-YEJXKQKISA-N 467.342 4.936 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc12 587826304 KKZPHCSCZLVHGU-LLVKDONJSA-N 482.305 4.791 0 1 JJAF Cn1c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc2c(Br)cccc21 963177669 OMJJFFXKPPOFQI-MEDUHNTESA-N 488.691 4.696 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2csc(Br)n2)N1C(=O)c1ccccc1 963416296 OEAHSKRDYRFHPI-PKOBYXMFSA-N 482.359 4.628 0 1 JJAF Cn1cc(C2=C(c3c(Cl)ccc4ccc(CN5CCC5)cc34)C(=O)NC2=O)c2ccccc21 1772640844 COCXXLGXRJTCQZ-UHFFFAOYSA-N 455.945 4.758 0 1 JJAF CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCO[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O)CO 2356334673 LJSMEPMKRGALRR-VWNXMTODSA-N 480.598 4.750 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 786200 PUHJVJHNBZVSPK-DLIOIREYSA-N 482.543 4.734 0 1 JJAF Cc1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)cc2)cc1 2109190 ZTHJRGKYVWRPKC-MUUNZHRXSA-N 464.525 4.969 0 1 JJAF biogenic COc1ccc([C@@H]2[C@@H](C(=O)N3CCCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 9841608 ACIAMQBHMTUOPS-BKMJKUGQSA-N 496.604 4.608 0 1 JJAF CC[C@H](C)n1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S 13533047 YYJBBMRMJUFDGE-ZDUSSCGKSA-N 480.015 4.553 0 1 JJAF O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCCF)CC1)c1ccccn1 13804937 YLLPFNFBGCFMEN-UHFFFAOYSA-N 468.617 4.556 0 1 JJAF COc1ccc([C@]2(Cc3ccncc3)CCN(Cc3ccncc3)C2=O)cc1OC1CCCC1 27326553 DPTGTKZUQSNHBQ-MUUNZHRXSA-N 457.574 4.720 0 1 JJAF Cc1c(Br)cccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1 27722030 CIZLWXDVVMPHBJ-UHFFFAOYSA-N 470.411 4.580 0 1 JJAF O=C(O)c1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(C(=O)O)cc3)c2)cc1 27727091 JZQBYEVSORHVJB-UHFFFAOYSA-N 466.544 4.701 0 1 JJAF COc1ccc(-c2cc(C)c3nc(-c4c(N[C@H](CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1 28703664 OIEZHHIBUVJWBU-QFIPXVFZSA-N 480.568 4.918 0 1 JJAF Cc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c(C#N)c1 36242300 ZFOIWGFSCMNLFS-QDDLIYIQSA-N 450.535 4.961 0 1 JJAF COc1ccc(Cc2nn(-c3ccc(Br)cc3)c(=O)c3ccccc23)cc1OC 40556781 PFHZETYRQXLECF-UHFFFAOYSA-N 451.320 4.756 0 1 JJAF CC(=O)Nc1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)c1 40849112 YNELRVUKEUDBSB-UHFFFAOYSA-N 455.449 4.741 0 1 JJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1 40901472 WCEOPTGJGVGALC-UHFFFAOYSA-N 460.603 4.608 0 1 JJAF CCOC(=O)c1[nH]c2ccc(Br)cc2c1Sc1cc(O)c(OC)c(OC)c1 45253371 TZULBXPBFPXNEP-UHFFFAOYSA-N 452.326 4.981 0 1 JJAF CN(C)CCCCC(=O)Nc1ccc(N(C)C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 82157011 LHFLDIDCAPIWHD-UHFFFAOYSA-N 468.667 4.806 0 1 JJAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 82219974 JTPULEQHTXODBA-OIKPOIBNSA-N 490.644 4.608 0 1 JJAF CCC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865402 MUXBQHBIXQTCCD-HSZRJFAPSA-N 482.024 4.649 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(CC2CC2)CC1 95865636 LEAAURPZPVPORN-DEOSSOPVSA-N 492.595 4.640 0 1 JJAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Nc2ccccc2OC)[C@@H](CO)N3C)c1 95877589 RHBRXAKGQGFDTH-BBVXACFBSA-N 473.573 4.777 0 1 JJAF O=S(=O)(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@H]2C1 167171973 TUZIVJUEUMJDTR-OALUTQOASA-N 473.520 4.524 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2CC2CCCCC2)cc1 169299268 TYRBSCKTXSUCNL-HZFUHODCSA-N 488.632 4.873 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 209791324 RLDZGDHCAJKYAC-HWBMXIPRSA-N 493.357 4.969 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)C(F)(F)F)n1)c1nc(-c2ccc(Cl)cc2)no1 217424986 VWTGBFKWGWEASC-SUNKGSAMSA-N 482.850 4.877 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@@H]2CCCC[C@@H]21 586961791 SXTWJRORYRZGCB-KKXDTOCCSA-N 450.486 4.671 0 1 JJAF CCOC(=O)Cc1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587006765 BICGHICMZBKNNU-UHFFFAOYSA-N 482.334 4.867 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1OC 587056476 HVHDZYROPSACPM-UHFFFAOYSA-N 485.949 4.556 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1 587085783 HQFIZEIUZPURDY-UHFFFAOYSA-N 454.939 4.501 0 1 JJAF CCCOc1cc2nc(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2cc1Br 587094079 JKXCJEYNESTPRG-MRXNPFEDSA-N 464.307 4.872 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(=O)N(C)C)cc4[nH]3)nc2n1 587114539 DRELFDDVZFKMBL-UHFFFAOYSA-N 462.501 4.731 0 1 JJAF COc1cc(OC)c(OC)cc1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354002 SOTPVJSXIPPYRK-AOYPEHQESA-N 452.478 4.917 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1c(Cl)[nH]c4cccc(I)c14)[C@@H](C2)C3=O 587429287 UAIWHOYBGVUPCP-YPMLDQLKSA-N 465.674 4.923 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3C(=O)c4ccccc4C3=O)cc1)CC2=O 587475509 MQTNUSKVAMSEIA-RUZDIDTESA-N 471.509 4.726 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)nc(N2CCCC2)nc1Cl 587550452 AZLVXSPVUZSWRF-HNAYVOBHSA-N 458.301 4.792 0 1 JJAF C[C@]1(c2ccc(O)c(I)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569050 JVXXDUZNKDMIKH-WIYYLYMNSA-N 474.250 4.579 0 1 JJAF Cc1ccn2c(Br)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)nc2c1 587678875 DJQQLORGGKYUHD-QFYYESIMSA-N 453.153 4.930 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587724002 DEYOMBUANLMGKT-QKVFXAPYSA-N 454.311 4.769 0 1 JJAF Cc1ccc2c(c1N)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O 587742856 BMBSZVYDOCDTBB-OZAJXLCCSA-N 451.339 4.849 0 1 JJAF Cc1ccc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCOCC3)nc2c1 587771169 FLFFGBWTHJXFGQ-NPMXOYFQSA-N 470.386 4.905 0 1 JJAF COc1cc(O)c2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cc(C)cc(O)c1C2=O 587810718 UGBNHRDZYACXPY-VDBVYFBLSA-N 498.348 4.687 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12c1cc(OC)ccc1CCN2C(C)C 962095464 YURQPEMUZKYKCB-SVEHJYQDSA-N 494.632 4.769 0 1 JJAF C[C@]1(c2ccc(-n3cccn3)c(Br)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962662690 IYCYEFFAGFXEJB-DQEYMECFSA-N 491.389 4.545 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(CCCc4ccc(Br)cc43)N12 962668730 PSTCAVAEBFBOAQ-RPWUZVMVSA-N 451.364 4.676 0 1 JJAF CC(C)(C)OC(=O)NCCCC[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184354 OVUZRSLSRUDOST-JXFKEZNVSA-N 464.912 4.868 0 1 JJAF Cc1cccc2c1[C@@](C)(CCS(=O)(=O)c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841412 NQUZFQIKLHRURC-FQRUVTKNSA-N 487.618 4.711 0 1 JJAF Cc1nnc2c(NC3CCN(C)CC3)cc(-c3[nH]c4ccccc4c3Cc3ccccc3)nn12 1772611762 XGLNSUUEXJQMNE-UHFFFAOYSA-N 451.578 4.678 0 1 JJAF CN(C)CCCN(C)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cccnc1 1772634291 JRGBBGBBOVVBAW-UHFFFAOYSA-N 473.499 4.682 0 1 JJAF O=S(=O)(Nc1cc(-c2cccnc2)ccc1N1CCCC1)c1ccc(Br)cc1 1857651871 IICJHZLLPUIIKJ-UHFFFAOYSA-N 458.381 4.912 0 1 JJAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1c1c[nH]c2ccccc12 2499020 YKPBFYPMKFGZTC-SVBPBHIXSA-N 482.559 4.566 0 1 JJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4051042 DKFZSSMXTKUBKB-JTHBVZDNSA-N 483.337 4.875 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4310319 CZZKXBANNZEWKP-PZJWPPBQSA-N 452.357 4.682 0 1 JJAF CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2cccc(Cl)c2)CC1 14959794 QIOZPGMOYGXSIH-UHFFFAOYSA-N 452.986 4.536 0 1 JJAF Cc1c(-c2ccc(Cl)cc2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 28386367 PMKVRUNPBZTCPA-QHCPKHFHSA-N 481.930 4.665 0 1 JJAF Cc1ccc(CN2CCC[C@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 28960498 RDBJTQRXUDHNQX-NRFANRHFSA-N 454.574 4.928 0 1 JJAF COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)nc(NC3CCCCC3)n2)cc1 31909619 WOTJIYBLYJDISE-UHFFFAOYSA-N 478.597 4.866 0 1 JJAF CO/C=C(C(=O)OC)\C(C)=C(/C=C/c1ccc2c(c1)O[C@@]1(CO2)O[C@H](C=C(C)C)OC1(C)C)OC 39014971 JKVRZMBIOMAYJR-SRORGBDTSA-N 486.561 4.909 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]12C 39166161 RVWQZLJUVIFAOY-HGEOOINUSA-N 460.611 4.741 0 1 JJAF CCNC(=O)N1[C@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 45255213 TZHHFHHOPQLJJK-IHWFROFDSA-N 492.587 4.775 0 1 JJAF Cc1ccccc1NC(=O)Oc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 66259595 LXRCWHSNCFOORG-UHFFFAOYSA-N 457.574 4.929 0 1 JJAF O=C1CSC(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Br)cc2)=N1 73297893 SYYWHQJNQNTVHC-INIZCTEOSA-N 479.197 4.992 0 1 JJAF Fc1ccc(CCNc2ncnc3c2nc(-c2cccs2)n3CCN2CCCCC2)cc1 82187369 BGIAVOOMLZOWLB-UHFFFAOYSA-N 450.587 4.834 0 1 JJAF CC(=O)Nc1ccc(-c2csc(NCc3ccc(C(=O)NCCCOC(C)C)cc3)n2)cc1 82195790 FKBLSVJWSGPWKP-UHFFFAOYSA-N 466.607 4.926 0 1 JJAF Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CN)c21 84705639 GTQZYBWHSKKQOJ-UHFFFAOYSA-N 451.448 4.935 0 1 JJAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCCC1 95879250 WXDSIEIPQNSMGN-QDXOBKQDSA-N 497.639 4.698 0 1 JJAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(I)cc1)N2Cc1ccccc1C 100791841 OZEKSHNBMDIPKA-CMOCDZPBSA-N 475.370 4.909 0 1 JJAF O=C(NCCN1[C@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1 100877545 AHIVDMYTJFPCST-DQEYMECFSA-N 477.555 4.891 0 1 JJAF COc1cccc(Nc2cc(-c3cccc(-c4cccc(C(N)=O)c4)c3)nc3c2C(=O)NCC3)c1 116991286 YPXDWSAOSBSOIQ-UHFFFAOYSA-N 464.525 4.553 0 1 JJAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21NC(=O)N(Cc2ccccc2)C1=O 141329322 DALDXVZWVAVOKE-PBSMCPNCSA-N 469.379 4.528 0 1 JJAF COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1 144381548 PFKDFLVWKSDYJO-UHFFFAOYSA-N 468.937 4.672 0 1 JJAF in-vitro Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3S(C)(=O)=O)cc2)cs1 169696441 ORLNUMLQUNFTTB-PKTZIBPZSA-N 495.622 4.625 0 1 JJAF Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)cc5)c34)n(-c3ccccc3)c(=O)c12 209031663 LAOPBSKJOXMHRY-KRWDZBQOSA-N 477.528 4.611 0 1 JJAF CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1 263620635 JZXKYJJXGSXWTQ-UHFFFAOYSA-N 471.565 4.594 0 1 JJAF in-vitro CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 299874204 AZHFOVVEIJCXGX-LBWZQDIDSA-N 491.968 4.849 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(-c4cc(S(=O)(=O)N5CCC5)ccc4Cl)[nH]c3c2)cc1 586954954 JRTWBQBAZCIHHW-UHFFFAOYSA-N 497.960 4.857 0 1 JJAF Cc1ccc(-c2nnc(SCc3nc4cccc(I)c4[nH]3)n2C)cc1 586965647 NMSHTRBWKRJDAG-UHFFFAOYSA-N 461.332 4.564 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587107236 HXXCJRVHRVLVPO-LBPRGKRZSA-N 465.284 4.809 0 1 JJAF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587195225 DZPOOSAXIAQEJO-UHFFFAOYSA-N 460.538 4.969 0 1 JJAF COc1cc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2cc1C 587218409 JBSVZIGIYSDIPL-GOSISDBHSA-N 453.539 4.969 0 1 JJAF COC1=COC(Cn2c(=O)oc3ccc(Cl)cc32)=C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502666 SJICQJCPAVZFFB-AREMUKBSSA-N 479.916 4.933 0 1 JJAF CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587593511 JZGNZGDHYLROAX-LEAFIULHSA-N 475.541 4.500 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c[nH]c3ccc(Br)cc3c2=O)N1 587680002 GKFLAZDZAWLHDG-WVDJIFEKSA-N 480.175 4.990 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587680222 OILUEIPXICPTKH-HUTHGQBESA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN(C)C)c(Br)c2)N1 587681403 XDGKJZFGBIWGRD-MPBGBICISA-N 486.223 4.915 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587720514 RZPINDWCVIYXNV-WVDJIFEKSA-N 460.265 4.737 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3cc(-n4cccn4)ncn3)cc2)N1 587759437 KXKKGLMATGSQRA-LFVRLGFBSA-N 480.341 4.980 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587767798 JSEUMFHPMDWFIX-DUVNUKRYSA-N 457.384 4.926 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc12 587827785 QXIQESFESZBRMH-NSHDSACASA-N 482.305 4.791 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)sc2c1C(=O)N/C(=C/Cl)N2 587855756 VYMDUSBVRSIYHR-VLLSWHNPSA-N 470.795 4.949 0 1 JJAF Cc1ccc(C)c(CC[C@@]2(c3ccccc3C(F)(F)F)N[C@@H](C(=O)O)Cc3c2nn(C)c3C)c1 962713038 OZBIBFONTATMNT-RDGATRHJSA-N 471.523 4.839 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2c[nH]c(C(=O)NC[C@H]3CCCO3)c2)(c2ccccc2C)N1 962951530 HYMRJPVRXKIIMB-NPKFRGRUSA-N 482.628 4.929 0 1 JJAF COc1ccc2c(c1OC)[C@@]1([C@H]3C[C@H]4C[C@@H]1C[C@@](Cl)(C4)C3)N(C(=O)c1ccccc1N)CC2 963134520 ASBAJAIOKUBCFS-NWHLFVEVSA-N 467.009 4.997 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cc(O)ccc1Br)N(C(=O)c1ccccc1N)CC2 963144357 RWOXCWCUHSHVIE-JOCHJYFZSA-N 483.362 4.542 0 1 JJAF CC[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963171691 BSSVPHZLZMYCNS-LLGFUMIMSA-N 476.923 4.963 0 1 JJAF Cc1cc2c(cc1O)[C@](CCCCCC(=O)O)(c1ccc(Cl)cc1Cl)N[C@H](C(=O)O)C2 963466645 DJBMBVUBSQBCGY-CVDCTZTESA-N 466.361 4.885 0 1 JJAF O=C(Nc1ccc2nc(SCc3ccncc3)sc2c1)c1ccccc1C(=O)N1CCOCC1 1772646210 RLZHLTJDQDBAQI-UHFFFAOYSA-N 490.610 4.708 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21 1857564950 HOCDYFTYPBFXML-PERKRYKHSA-N 496.834 4.927 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccc(N=c3[nH]ccn4c(-c5ccc(F)cc5)cnc34)cc2)cc1 1857585007 PCDCSWJFUCQETM-UHFFFAOYSA-N 473.533 4.810 0 1 JJAF COc1cnc2c(ncc3nc(O)n(Cc4ccccc4OC(F)(F)F)c32)c1-c1c(C)noc1C 1857606466 AHWSBJXYZMSSMV-UHFFFAOYSA-N 485.422 4.912 0 1 JJAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2cccc(Cl)c2)CC1 1857632566 PSTCHCLKBWHPBR-UHFFFAOYSA-N 494.929 4.820 0 1 JJAF COc1cc(CN2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3ncccc3C)CC2)cc(OC)c1 61925512 VYMLSGWZSABBCP-MHZLTWQESA-N 477.580 4.664 0 3 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCCCC1)O2 763160 GHJFXQPVFCMSHA-LADGPHEKSA-N 477.605 4.703 0 1 JJAF Cc1ccnc(N2CCN(CC[C@@H]3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)c1 1484291 XGXWMCQDPKEMSG-XMMPIXPASA-N 468.601 4.999 0 1 JJAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049747 GYRLXODDODMMST-XTEPFMGCSA-N 467.569 4.574 0 1 JJAF C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1 13447100 WYYRQHJMSINZND-UZTOHYMASA-N 462.553 4.935 0 1 JJAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)[C@H]1C5 13472200 MEJFDGHXWAVSFS-SSHYCOHZSA-N 490.603 4.828 0 1 JJAF CC(C)C[C@H](c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761720 HABWGFQXGJRKQW-OAQYLSRUSA-N 499.633 4.717 0 1 JJAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1)c1ccc(C(F)(F)F)cc1 25200015 ATHLUFRJJYWQBU-YLJYHZDGSA-N 499.514 4.789 0 1 JJAF biogenic O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCn1ccnc1 38843595 PHEFAXAJDWAROH-UHFFFAOYSA-N 470.916 4.991 0 1 JJAF N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCc1ccc(I)cc1 43120283 FXIFIPWAIHGCFX-NJNVJITKSA-N 473.439 4.971 0 1 JJAF CCc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1NC1CCN(C)CC1 58603324 SUCCAYIHBXPNBV-UHFFFAOYSA-N 472.438 4.871 0 1 JJAF COc1ccc2c(c1)c(CC(=O)OCOC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 71318757 HDGXXLYBILJSLB-UHFFFAOYSA-N 473.909 4.905 0 1 JJAF Cc1ncsc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101410 QAGYTNXYYTWSET-HXUWFJFHSA-N 460.525 4.849 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82179089 SRRYJEVGIFKASX-QFIPXVFZSA-N 456.594 4.907 0 1 JJAF CCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692641 SDTNBOHERRYJEY-VOTSOKGWSA-N 459.506 4.741 0 1 JJAF Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2sccc2n1 115983290 DAIDEVNNUBHVBO-MAUKXSAKSA-N 459.579 4.783 0 1 JJAF O=C1OC[C@H](c2ccc(F)c(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116193759 LGCITXMNOQGKAN-LJQANCHMSA-N 493.861 4.811 0 1 JJAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](C3CCCC3)CC2)C1 149226891 RRTPMDNEBIXFSP-MSEWRSJXSA-N 475.559 4.610 0 1 JJAF C[C@H](CCCCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169302286 GEZCLNQGBUEBLO-KRCSRCIFSA-N 486.715 4.993 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@](C)(O)CCC(C)(C)C)C2 169321084 VODFQWCXBHYNBM-LDFHUFRKSA-N 469.666 4.717 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1-c1cccs1)C(=O)O 169352678 UTUMAXGNMPGSPG-XLIONFOSSA-N 499.610 4.570 0 1 JJAF CC(C)c1c2c(nn1Cc1nn[nH]n1)C(=O)N(c1cccc(Cl)c1F)[C@H]2c1ccc(Cl)cc1 206112759 IDNGXAWKJBFVGN-NRFANRHFSA-N 486.338 4.764 0 1 JJAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cnc(-c2ccc(Cl)cc2)s1 221682140 JTVBEMFJLCUDSF-GWCFXTLKSA-N 451.886 4.860 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccccc1Br 299886955 YBZLFLDUGPUQLJ-RSDNTHMSSA-N 476.367 4.854 0 1 JJAF COc1ccc([C@H]2CC(=O)Cc3nc4ccc(O)c5c4c(c32)-c2ccccc2C5=O)cc1OC 586992585 PWEWMSUJZVBRMR-GOSISDBHSA-N 451.478 4.816 0 1 JJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(Cl)c(Br)cnc2[nH]1 587114278 YKPFZUORPBOOJA-INIZCTEOSA-N 461.669 4.792 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(Br)nc2[nH]1 587141749 WCZBHUJGJOGVBM-AWEZNQCLSA-N 475.771 4.579 0 1 JJAF CCOC(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587219909 PWDAYIYSHACJPR-HXUWFJFHSA-N 481.549 4.829 0 1 JJAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587378720 WGGKOOZVWZZUGV-HMHJJOSWSA-N 468.550 5.161 0 1 JJAF COC(=O)c1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1 587421222 UJQBXQWDIBZDKO-WAIKUNEKSA-N 458.297 4.808 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCOc3ccc(I)cc31)CC2=O 587470652 VQPWMTTUPHYTLZ-FQEVSTJZSA-N 450.272 4.593 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585635 GDVUZOLMUOTZDX-RLWLMLJZSA-N 465.465 4.819 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1 587588394 QIEKPVKOXAFDJN-ZEQKJWHPSA-N 453.450 4.944 0 1 JJAF Cc1c(O)cc2c(c1O)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587613573 ZIKZEWYWCKUZEN-QDPGVEIFSA-N 466.445 4.562 0 1 JJAF CSc1ccc([C@]2(c3[nH]c(O)nc3C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587613653 OODGGMMSMWPJOA-NLFFAJNJSA-N 460.511 4.757 0 1 JJAF O=C(NC1CC1)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587621853 LZILUJIMCWEQKL-UHFFFAOYSA-N 457.715 4.588 0 1 JJAF Cc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2c(C)nn(C(C)C)c2n1 587657392 VMEGOLSXUOVYMZ-UHFFFAOYSA-N 473.483 4.973 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(cc2Br)OCCO3)N1 587679985 NFPFWIITBNXJCL-OVWNDWIMSA-N 471.164 4.920 0 1 JJAF Cc1ccc([C@]2(C(C)(C)N3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587769610 YLLUFUFXJSZADB-OSPHWJPCSA-N 461.419 4.785 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587798478 OMPZLRFWCNMYAC-XJQGFIDNSA-N 474.370 4.644 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(CC(=O)O)ccc1COc1ccccc12 587833741 IAEDLQUDFCEKRM-DLUDVSRJSA-N 482.349 4.934 0 1 JJAF Cc1ccc([C@]2(C[C@H](C(=O)O)N3CCCC3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962633435 LUVQHJRWJYTJSS-QTKNLHBISA-N 495.667 4.925 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@@]1(c2ccccc2)c2c(F)cccc2C[C@H]2CCCN21 963112508 TVBVAECEWQCXFQ-PIKZIKFNSA-N 458.533 4.640 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccc(OC(F)F)cc1F)N(C(=O)c1ccccc1N)CC2 963135776 CNZQZZCYUMAFHV-QHCPKHFHSA-N 472.463 4.814 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1c[nH]c3ccc(OC)c(C)c13)N(C(=O)c1ccccc1N)CC2 963158761 NTCMKQAOPJPSFP-HHHXNRCGSA-N 471.557 4.872 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cc(Br)cn1C)C(Cl)(Cl)Cl 963614618 XNYGAFGRYZQJPJ-DYZYQPBXSA-N 482.633 4.953 0 1 JJAF CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)o1 1772619729 YJIFYABMCMRSLG-UHFFFAOYSA-N 474.945 4.560 0 1 JJAF O=S(=O)(NC1CCN(CCCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1 1857646437 YCTWFICNINHUOC-UHFFFAOYSA-N 468.594 4.705 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O 1857773288 HJCRREUVYOADSJ-UHFFFAOYSA-N 488.544 4.562 0 1 JJAF C[C@H](CCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356401632 KOWFSBKIGJUBRC-VATCYAMDSA-N 473.566 4.576 0 1 JJAF CCCCc1nc(Cl)c(C(=O)O)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1 1534592 AIGVXGCHRIOQNR-UHFFFAOYSA-N 475.940 4.750 0 1 JJAF investigational CCCOc1ccc([C@@H]2CN3C(=O)CN([C@H](C)CC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2128629 DOXTXFGXIHPHAT-OVPJMRJESA-N 489.616 4.795 0 1 JJAF biogenic O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)Nc1ccccc1Cl 2973429 GDWSIKAKFVVGSV-UHFFFAOYSA-N 471.026 4.657 0 1 JJAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215913 UVLIZRVUMWCVPR-HRNNMHKYSA-N 452.595 4.819 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]12C 8681516 MUUQATOBEVXSBH-VLIYENJXSA-N 482.573 4.561 0 1 JJAF CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCCC1 13443107 ZXXZFUMJLJGAPA-QHCPKHFHSA-N 459.546 4.569 0 1 JJAF C[C@@H]1CC[C@]2(CC[C@@H](C)[C@@H](Cc3nc4c(C(=O)O)c(O)ccc4o3)O2)O[C@@H]1[C@@H](C)C(=O)c1ccc[nH]1 14850562 DXLFHVNETQTLLA-WEEWZKFZSA-N 496.560 4.948 0 1 JJAF in-vitro CN(CCOc1ccc(C[C@@H](OCCc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 26247930 JTAIHHBKNPGIBT-RUZDIDTESA-N 460.530 4.598 0 1 JJAF CCC(=O)O[C@]1(C(=O)SCCl)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 27206712 KEBRAKZUHCBZJX-WKXSYDTISA-N 485.017 4.505 0 1 JJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@H]12 28712089 BZGUNGVHGQNCIA-QQCNDWJYSA-N 474.576 4.973 0 1 JJAF COC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1 29063661 VSABDUPEBFEMEV-UHFFFAOYSA-N 481.957 4.560 0 1 JJAF Nc1nc(O[C@H](c2ccc3ccccc3c2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 40401663 UWSJNTAQMVFLHD-SIKLNZKXSA-N 482.462 4.516 0 1 JJAF Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(Cl)ccc43)c2)c(C(=O)O)c1 40425282 LQDCBONSFOEGGS-UHFFFAOYSA-N 468.918 4.791 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)cc5)cc4=O)cc31)CNCC2 64550037 AGSHQCQUIRKCKR-UHFFFAOYSA-N 453.464 4.573 0 1 JJAF COc1c([C@@H]2C[C@@H]2c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C 68246912 LYKFFNSXZSUFOZ-NHCUHLMSSA-N 466.603 4.991 0 1 JJAF CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3cccc(Cl)c3)C(=O)[C@]12C 82052737 AVWJCAIXFIIYGC-XMMPIXPASA-N 450.878 4.644 0 1 JJAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130338 QSSCNIBEWADQTK-UHFFFAOYSA-N 462.525 4.801 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82219555 VRKDQRJDFRVYBD-RPWUZVMVSA-N 470.635 4.748 0 1 JJAF O=C(CN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Cl)cc2)nn1 84758003 KRGNMOIKTNHPOL-UHFFFAOYSA-N 489.988 4.734 0 1 JJAF COc1ccc(OC)c(S(=O)(=O)Nc2cnc(Oc3cnc4ccccc4c3)c(Cl)c2)c1 95575494 OJPLNBWAZSXJTJ-UHFFFAOYSA-N 471.922 4.894 0 1 JJAF CN1CCC(c2ccc(Nc3nc4c(Nc5ccccc5CS(C)(=O)=O)cccn4n3)cc2)CC1 96169687 JIEYQQOOQVCWKT-UHFFFAOYSA-N 490.633 4.570 0 1 JJAF Cc1cnc(N2CCN(CC[C@H]3CC[C@H](CC(=O)C4CCOCC4)CC3)CC2)c2ccoc12 100636970 BHYXOXHDWPXVQI-SZPZYZBQSA-N 453.627 4.841 0 1 JJAF CC1(C)c2cc(N3CCN(C4CCCC4)CC3=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801315 LVPWLHCEMYAHKW-UHFFFAOYSA-N 452.558 4.501 0 1 JJAF Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCCc4ccc3cc4)ccc12 144232844 HGHCSIRPABYTKL-HHHXNRCGSA-N 479.584 4.952 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)no1 169695778 RMOFAQKRCLUTJW-RTWAWAEBSA-N 483.471 4.535 0 1 JJAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCCC3)cc2Cl)CC1 205135003 QZNUXYNVMJXPOD-UHFFFAOYSA-N 473.845 4.688 0 1 JJAF COc1cc(F)c2c(c1)[C@]1(CCSC(N)=N1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2 205171170 IZBWNYFGJABTCT-QHCPKHFHSA-N 484.940 4.936 0 1 JJAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](CC(=O)O)c1ccc(Cl)cc1 207212727 QFFORRJHQQNWMP-JOCHJYFZSA-N 486.996 4.604 0 1 JJAF COc1nc2c3c(cnc2cc1-c1c(C)noc1C)NC(=O)[C@@H]3c1ccccc1OC(F)(F)F 214086691 WWSIFGSLYORAET-GOSISDBHSA-N 470.407 4.893 0 1 JJAF in-vitro C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2cc(F)c(Oc3ccccc3)cc2F)CC1 217832058 HVMAOPSGZLQIEU-UHFFFAOYSA-N 465.504 4.633 0 1 JJAF CCOc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CC(C)C)cc1 299881775 OPRJSUILBNHXKM-MXVIHJGJSA-N 491.636 4.856 0 1 JJAF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(C)c5c(N)cccc45)cc3)cc2)cc1 377848914 CEHMGEJNAWFESQ-UHFFFAOYSA-N 474.568 4.816 0 1 JJAF Clc1ccc(Br)nc1-c1nc2c(Br)cnc(Br)c2[nH]1 587005108 NIVKYKMJFUGIJI-UHFFFAOYSA-N 467.346 4.961 0 1 JJAF O=c1ccc(-c2nc3cc(Br)cnc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587052228 LDDBKXWZVIXDDK-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587071118 WBQMWJAHOIWGRW-HNNXBMFYSA-N 475.401 4.956 0 1 JJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(Br)cnc(Cl)c2[nH]1 587111938 FSKWXIKSUKWSJQ-INIZCTEOSA-N 461.669 4.792 0 1 JJAF COc1cc(-c2nc3cc(I)cnc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143384 FKSDBEFNVSGNHI-UHFFFAOYSA-N 489.244 4.742 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccnc(Br)c2[nH]1 587230300 CYYYIVGENSJBCC-UHFFFAOYSA-N 452.312 4.610 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369650 MTLRCKJEAVYZLN-AZGAKELHSA-N 481.545 4.590 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]2C[C@]3(C[C@H]2C1)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587595967 QIVHDQPVQMNJJT-QAOFYBPCSA-N 451.519 4.760 0 1 JJAF COC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587683030 NBWQZLHHCPWANJ-CFMSYZGJSA-N 496.174 4.783 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OCc3ccccc3)C[C@H]2F)N1 587739051 SOPNCJUBOQELCC-JPEVHGAISA-N 465.338 4.698 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)OC(C)(C)C)/C2=C\N(C)C)N1 587769717 PDKJQOBBPUDQSG-LPVIDDIDSA-N 468.411 4.752 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587774283 LVPDZRGYQGFQET-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccccc2OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587804447 ZWILEKONMZPWNF-QKFKETGDSA-N 478.358 4.553 0 1 JJAF O=C1C[C@]2(C[C@@H](c3cc(F)ccc3F)[C@H]1n1cncn1)NCCc1cccc(-c3ccccc3)c12 962670258 RFUVPPXGDCDGIN-LBNPDIFZSA-N 470.523 4.952 0 1 JJAF Nc1cc([C@]2(c3ccccc3C(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc1Cl 962732331 ZPYQKAZWDJJZJV-OFNKIYASSA-N 474.866 4.558 0 1 JJAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1OCCOc1ccc(F)cc1 962926570 XJBXDSHQVNKEHY-DHLKQENFSA-N 469.484 4.510 0 1 JJAF O=C(O)c1ccc(-c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)cc1F 962977366 OYVGMWVWXJHTIY-NQIIRXRSSA-N 461.823 4.811 0 1 JJAF CCCCCOc1c(Br)cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1OC 963510309 PODVJTSZQCBEGA-LAUBAEHRSA-N 478.383 4.729 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cc(Br)cn1C)C(Cl)(Cl)Cl 963614619 XNYGAFGRYZQJPJ-QGHHPUGFSA-N 482.633 4.953 0 1 JJAF O=C(O)c1ccc(-c2c(CSc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1 1772652007 JNRBXTUKMUXLFC-UHFFFAOYSA-N 497.580 4.772 0 1 JJAF CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3cccc(Cl)c3)cc(=O)c2c1 1857763955 HLGHMUDEPXBDGR-PKNBQFBNSA-N 468.937 4.597 0 1 JJAF CSc1ncccc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 2356411592 UDJBYIVGLSDYSU-DAGWATTISA-N 457.621 4.766 0 1 JJAF COc1ccc(NC(=O)[C@@H](c2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95567129 UPILGPMBXICULR-RUZDIDTESA-N 451.482 4.893 0 3 JJAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1 169303481 UHDLOGNOXJIXKZ-UHFFFAOYSA-N 450.545 4.567 0 3 JJAF O=C(O)Cc1cccc(OCC[C@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)c1 12358442 MBDFAHJHFPIDJD-HSZRJFAPSA-N 451.906 4.730 0 1 JJAF CCCN1C/C(=C\c2ccc(N(C)C)cc2)C2=NN(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1 17206469 IGXJJSYLULZUDE-MTYVUGPWSA-N 459.638 4.503 0 1 JJAF CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1Br 26156267 DHRWMOMHDSFVPL-UHFFFAOYSA-N 479.382 4.868 0 1 JJAF COc1ccc(OC[C@@H](O)CN2CCC(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1 26168278 PAKSATPZWZRHMC-VWLOTQADSA-N 495.019 4.900 0 1 JJAF COC(=O)C[C@H](c1cccc(Br)c1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 34986304 UMQLEJFDYNASCG-IFMALSPDSA-N 461.400 4.920 0 1 JJAF Cc1ccc(CC(=O)O)cc1NC(=O)c1c(C)cc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C 38361771 MCJBGFFYRJASCF-QFIPXVFZSA-N 474.557 4.767 0 1 JJAF O=C(Cc1cccc(Cl)c1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 64448036 UPTHCQDHHWYUGO-UHFFFAOYSA-N 453.995 4.949 0 1 JJAF CNCCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099859 XZHCBQICMMDNGV-OAQYLSRUSA-N 461.606 4.966 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCCCC2)co1 82071591 AEFMPXRSIVZISR-HSZRJFAPSA-N 463.603 4.694 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 95584607 RVPIQONYXJWUJE-NRFANRHFSA-N 494.956 4.995 0 1 JJAF Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncccn3)cc2Cl)ccn1 95585592 AMTMCSDXDHKKST-UHFFFAOYSA-N 489.891 4.646 0 1 JJAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1 95873980 SORQUOGGBYJUHP-FCEKVYKBSA-N 474.576 4.566 0 1 JJAF c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCC2(CCN1)OCCO2 96923685 VBHGVHXVBMLDAU-UHFFFAOYSA-P 484.644 4.799 0 1 JJAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2CC3=C4C[C@H](OC)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@]1(C)C2=O 103169768 CCIZHVYHJSDEGH-TUVJVPBCSA-N 484.589 4.810 0 1 JJAF CCN1CCO[C@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114822460 HMNGFRURISAKFO-HNNXBMFYSA-N 463.365 4.788 0 1 JJAF O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc5ccccc5n4)CC3)nc2c1 116232307 SGEDGUNHRNELJK-UHFFFAOYSA-N 461.525 4.870 0 1 JJAF CCCc1c(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12 116614066 AIPZKNVPWAZNKM-UHFFFAOYSA-N 468.472 4.596 0 1 JJAF [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F 167625030 QDJQEOVIWHPSEG-UHFFFAOYSA-N 485.535 4.727 0 1 JJAF C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O 255271516 UIYLAWWWFYWOAN-OVDFPPQISA-N 488.709 4.658 0 1 JJAF Cc1c(F)ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 586926245 OYDYZEISHCAJGC-UHFFFAOYSA-N 473.570 4.851 0 1 JJAF CCOc1cc(/C=C\c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc(Br)c1OC 586978629 ZIPVILQOEVNOHT-YVMONPNESA-N 483.366 4.659 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)cc(C)c5[nH]4)nc3n2)cn1 587127893 COYTXAJRIZDUPU-UHFFFAOYSA-N 456.888 4.569 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1cc(F)ccc1F 587140572 NPHUTKKQPALMGR-UHFFFAOYSA-N 469.448 4.634 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cncc(Cl)c2[nH]1)OCc1ccccc1 587205024 WRCMFLBVDRWOJY-IBGZPJMESA-N 464.909 4.712 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(CO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342563 FQHWZVYMUMVRRJ-AJTFRIOCSA-N 483.536 4.819 0 1 JJAF CN1CCN(c2cccc(Br)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587500689 UPVSBJPDWOQFLL-JOCHJYFZSA-N 455.396 4.786 0 1 JJAF CN(C)/C=C/[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557453 RWAKPRALSVHWMF-BQYYBQQOSA-N 453.441 4.926 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CCC[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587594180 LYFBXCFACWKVAV-BTDBTNBNSA-N 451.519 4.760 0 1 JJAF CCOC(=O)C[C@]1(c2cc(CC)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594935 QBHCYERVGCFTGL-SHQCIBLASA-N 462.498 4.774 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3cc(OC(C)(C)C(=O)O)ccc32)N1 587789021 BGLXWIOANNJHPE-ZAMGYDSWSA-N 462.359 4.944 0 1 JJAF COC(=O)c1ccc(OC(C)C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587797804 XERXBRUXLDWIIR-DMZKTXOQSA-N 450.348 4.960 0 1 JJAF Cc1nc(C(=O)O)c([C@@]2(c3cccs3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587850722 FCEHONUJRYTDHK-UGZDLDLSSA-N 467.385 4.939 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 587869844 PCXFRQHWWWOQME-CQSZACIVSA-N 468.476 4.650 0 1 JJAF COc1cc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc(OC)c1 653912220 SOPUPCWCVCCSKQ-UHFFFAOYSA-N 476.968 4.766 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2cc([C@@H]3CCN(C)C(=O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772580284 SYTGJQXVFLUTCL-NVXWUHKLSA-N 480.971 4.950 0 1 JJAF O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1ccccc1 1772600148 NPYFFQUOSZBAJR-UHFFFAOYSA-N 479.569 4.728 0 1 JJAF FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1 1772651750 RKKCETDJEOCIOI-UHFFFAOYSA-N 491.543 4.949 0 1 JJAF C=CC(=O)NC1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)CC1 1857606980 MQNZARJVRSNEJL-UHFFFAOYSA-N 461.591 4.998 0 1 JJAF Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1Cl 1857617238 HAQCWNJBRYJILV-OXJNMPFZSA-N 491.792 4.518 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 2356382185 PMEKYNSLZXHRAG-YSFUMNCJSA-N 466.622 4.640 0 1 JJAF CC(=O)OC[C@]1(C)[C@@H](N(C)C)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4C=C[C@@H]13 2356383286 IGAXGECSCJPYKE-ZRXKSBFLSA-N 486.741 4.596 0 1 JJAF COc1cc(O)cc([C@@H]2Oc3cc(OC)c4c(c3[C@@H]2COC(C)=O)CCc2cc(O)ccc2-4)c1 2356510781 LFRNTYWMIQASDG-CUNXSJBXSA-N 462.498 4.661 0 1 JJAF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356545594 VXBLCLVRWCLEOX-NHZOCXBOSA-N 450.704 4.627 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@H](C)C=C[C@@H](C)C(C)C 2356868929 XGCBEJNSJGKYKN-HIVLGAOASA-N 490.725 4.974 0 1 JJAF CCCCCCN1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccc(C)cc1 61923797 IZGOAAVPFZZHBM-ZONZVBGPSA-N 476.621 4.873 0 3 JJAF COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCc3ccc(C)o3)c2cc1OC 61948024 GKVPIZRSAXCTRJ-UHFFFAOYSA-N 485.583 4.820 0 3 JJAF Cc1cc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3nnc(C)c-3c2N)ccc1Cl 101792109 LEGODHYXCPFYGX-UHFFFAOYSA-N 474.924 4.629 0 3 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4076428 XCIGEFHIGQJKHB-KWOQKUFVSA-N 487.358 4.944 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCC(C)(C)CO 4216623 GXAUPMUQFKTDOX-SFTDATJTSA-N 499.446 4.615 0 1 JJAF O[C@@](Cc1ccc(Cl)cc1)(c1ccc(F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 26007619 ZGNSDERFLLYPCZ-ZEQRLZLVSA-N 472.347 4.742 0 1 JJAF O=C(/C=C/c1cncc(F)c1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 27656722 JCNMFOILUYLFQB-BUHFOSPRSA-N 472.608 4.538 0 1 JJAF COC(=O)c1ccccc1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27755543 BLQRRTMBZPZHCY-XIMUHWGUSA-N 469.534 4.567 0 1 JJAF O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 28390993 NDZSAXNYUWXFLL-UHFFFAOYSA-N 461.631 4.528 0 1 JJAF COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1 29133063 UEDWHHXUOBFTMS-UHFFFAOYSA-N 487.600 4.639 0 1 JJAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2)C1 35850761 KLQZJOZYDBPUFR-IUAQSZDVSA-N 487.729 4.979 0 1 JJAF CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1 35921529 SNHWMEWYAPKRQL-UHFFFAOYSA-N 464.591 4.805 0 1 JJAF in-vitro CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1 49036265 DAZCBQNFGSWSQG-UHFFFAOYSA-N 499.619 4.602 0 1 JJAF N[C@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)COP(=O)(O)O 49069332 DZBUZOQYHZEZEQ-QHCPKHFHSA-N 477.881 4.531 0 1 JJAF O=C(C[C@@H]1C/C=C/CCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49785859 UKJMKJLWGIJYMN-GQLXURIYSA-N 483.008 4.884 0 1 JJAF COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)[C@@H](C)CO)c2O1 59777457 YWIUATOYHNLUNP-DXMSMQRWSA-N 456.535 4.662 0 1 JJAF biogenic O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N2 82205774 TWWIOBSRSYJGEB-WOJBJXKFSA-N 487.387 4.592 0 1 JJAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4C[C@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 85854206 OTCSBULKTTUVHL-UURKSCEESA-N 460.611 4.649 0 1 JJAF in-man Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2F)cn1 95586765 ZBNBZJSQEYYWFQ-MHZLTWQESA-N 462.544 4.798 0 1 JJAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1 96909815 HKQDWPVZYBWIRG-NRFANRHFSA-N 472.976 4.934 0 1 JJAF CC(C)c1csc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n1 114347880 LMGGXHWFXQXVKE-CQSZACIVSA-N 460.563 4.734 0 1 JJAF COc1ccc(CCN2CCC(Nc3[nH]c4ccccc4[n+]3Cc3ccc(F)cc3)CC2)cc1 138488871 GXDALQBWZGODGZ-UHFFFAOYSA-O 459.589 4.770 0 1 JJAF COc1cc(-c2nnc3n2CCC[C@@H]3c2ccc(N3CCOCC3)cc2)ccc1-c1cnc(C)o1 140534848 ZLGUYNPNGONFLM-JOCHJYFZSA-N 471.561 4.679 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H]1COCc3ccccc31)CC2 143987493 YEVSJBYGDXMPRQ-HXUWFJFHSA-N 489.543 4.717 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc2c(c1)OCCO2 169697238 RQCOWNFHMUSHMO-UHGJSFDGSA-N 492.616 4.745 0 1 JJAF C[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219954238 CSYZPSXDHSFGRE-JMPAYUSGSA-N 473.566 4.577 0 1 JJAF in-vitro COc1cc([C@@H]2Oc3cc4c(cc3[C@H]2COC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 238752626 UBJDLKGJDZONCO-ZBLYBZFDSA-N 462.498 4.661 0 1 JJAF COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 299861858 MANCAFDOUMMNQJ-HXUWFJFHSA-N 466.534 4.603 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(C)cc(F)c3[nH]2)cc1 586949645 VMSFUHDDBKELRE-UHFFFAOYSA-N 485.537 4.894 0 1 JJAF O=C(O)CCN(CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)Cc1ccccc1 587194015 XIWDTKNKNPSXQC-UHFFFAOYSA-N 470.289 4.864 0 1 JJAF COc1ccc([C@]2([C@@H]3CCCN3C(=O)OC(C)(C)C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587434594 BILOKTIIUUYJCE-YRTUYQHASA-N 465.546 4.746 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1C)CCCC5)[C@@H](C2)C3=O 587452108 JJINUVNVSWFDBZ-VBRHMGKLSA-N 460.526 4.962 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(I)=COc2cccc(OC)c21 587467099 CEUYJSQABQYFRM-OAQYLSRUSA-N 478.282 4.883 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587582870 ONIFUDVADJMRCS-IGKIAQTJSA-N 473.525 4.875 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592543 AESHLCDSNCKIHS-VAVYLYDRSA-N 482.488 4.925 0 1 JJAF Cc1ccc([C@@]2(C(C)(C)N3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587599034 YNMVEYOVFAJZBA-RBJSKKJNSA-N 459.542 4.669 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1 587699877 YIOCCKWEOXWRPH-FPTDNZKUSA-N 483.809 4.576 0 1 JJAF COc1cccc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587700370 AUHXQLDMJLYFNW-WYRIXSBYSA-N 460.265 4.896 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)CC1 587772276 ZMLLZXDFUFAQJR-FYSMJZIKSA-N 475.402 4.849 0 1 JJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587796277 STMVYJWQLLDQPJ-GQNMWPQZSA-N 450.348 4.932 0 1 JJAF COc1ccccc1C1=C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(O)ccc2O1 962728991 GCPGHSUOJQRTIH-CPJSRVTESA-N 467.443 4.724 0 1 JJAF Cc1ccccc1[C@@]1(c2cccc(C3OCCO3)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962761170 GVFXJOIINBMZBG-ZEQKJWHPSA-N 467.487 4.978 0 1 JJAF C[C@]12CC[C@@H]3[C@H]4CC[C@]5(C=C4CC[C@H]3[C@@H]1CC[C@@H]2O)N[C@@H](C(=O)O)Cc1c5cnc2ccccc12 963228899 OPXQDUQWMRFLOY-VQGAYYENSA-N 472.629 4.963 0 1 JJAF Cc1cc2c(cc1C)C(Cl)=C(COC[C@@H](O)CN1CCN(c3ccccc3F)CC1)CCC2 1772630669 KBNRQAJVAWZWRU-QHCPKHFHSA-N 473.032 4.928 0 1 JJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@H](c2ccccc2)c2nc(-c3ccccc3)no2)cc1 1772632353 HCACENNINDSKAZ-OAQYLSRUSA-N 451.486 4.577 0 1 JJAF C[C@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356404721 VJZLXWOKCKPDRO-KXLAVGSKSA-N 490.725 4.650 0 1 JJAF CCCCC[C@H](OC(C)=O)C1([C@H](CCc2ccc(O)c(OC)c2)OC(=O)CNC)CCCC1 2356455332 OTVSZUGSJRMJKZ-ZEQRLZLVSA-N 463.615 4.537 0 1 JJAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c(CO)c2c1C(=O)O[C@H]2OC 2356812324 BTLCBTSWQKNQJY-XRPHDZQTSA-N 476.610 4.684 0 1 JJAF O=C1NC[C@H](CC2CCCCC2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 95600662 KLBPJGFWNQLTQY-KRWDZBQOSA-N 450.423 4.564 0 3 JJAF C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 5350957 OYIGRQUNGJYTTR-FMOATVMESA-N 486.605 4.658 0 1 JJAF Cc1cccc(CNC(=O)c2cnn(-c3nccc(-c4cc5ccccc5o4)n3)c2C2CC2)n1 12049407 RXBMGWRXNHXUCE-UHFFFAOYSA-N 450.502 4.586 0 1 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CC[C@H](O)C3)cc2c1 13685211 FKEHSKGAWARCKO-QFIPXVFZSA-N 457.534 4.539 0 1 JJAF COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1O 20324392 GUDATJHIDFAUGI-RPPIVITFSA-N 479.529 4.918 0 1 JJAF Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 20994987 DQMPOYKINIAFBE-QFIPXVFZSA-N 479.989 4.725 0 1 JJAF Fc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCCNCC5)c34)cc2Cl)c1 28903127 HRJCFUJRPZRZAO-UHFFFAOYSA-N 480.975 4.640 0 1 JJAF O=C1NCCCC[C@H]1N(Cc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 28957727 DSJYUMWIYLPZII-GOSISDBHSA-N 461.798 4.506 0 1 JJAF O[C@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 33693737 DVHXNDRWLCRYJG-INIZCTEOSA-N 464.311 4.736 0 1 JJAF CN(C)CCn1c(-c2cncc(-c3cc4cc(O)ccc4n3CCN(C)C)c2)cc2cc(O)ccc21 40411566 GUMUZQZBWAAFDY-UHFFFAOYSA-N 483.616 4.859 0 1 JJAF Cc1cccc(-c2nn(C(=S)Nc3ccc(C(N)=O)cc3)cc2-c2ccc3ncccc3c2)n1 53299102 JUKKHRURXIKSKL-UHFFFAOYSA-N 464.554 4.813 0 1 JJAF CCC[C@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1F 96170488 IFEZFNOAFDDSJQ-IBGZPJMESA-N 493.461 4.583 0 1 JJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn([C@@H]5CCOC5)c4)ccn23)c1 146981181 VXGJUTSAHAFGCE-LJQANCHMSA-N 470.455 4.510 0 1 JJAF O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)N1CCOCC1 149368576 OYGHLGBQVNJMNI-UHFFFAOYSA-N 465.517 4.781 0 1 JJAF O=C(O)C[C@H]1CCOC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1 169244914 WQAXDVQHRBGDLA-OAHLLOKOSA-N 474.483 4.884 0 1 JJAF O=C(NCc1nnc2n1CCC2)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccc(F)c2)O3)s1 169710446 IDVJLAHSRXEJMB-IBGZPJMESA-N 491.548 4.609 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1C=Cc2c(nnn2-c2cnccn2)[C@H]1c1ccccc1 218464781 QGKRIXUZLHLZOB-OAQYLSRUSA-N 482.853 4.946 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 299877254 GYJIJCRKBVHYAA-WZEULVHWSA-N 463.621 4.806 0 1 JJAF CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCC(C)C)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1 377529179 CFCDYXWEXOCUQI-PCXUZBPASA-N 473.658 4.515 0 1 JJAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(OCc5ccccc5)c4[nH]3)c2)o1 586923718 SEAKHFMCFWUBSH-UHFFFAOYSA-N 474.542 4.728 0 1 JJAF CS(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)[nH]c2c1 586985297 MTXFPFNATUPFCV-UHFFFAOYSA-N 470.348 4.648 0 1 JJAF COC(=O)c1cc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc2cc1OC 587001546 ZZMMHCFHNGUXNY-UHFFFAOYSA-N 467.323 4.795 0 1 JJAF Cc1nn(CCS(C)(=O)=O)c(C)c1-c1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587101461 GMCYIJZLKZXDGC-UHFFFAOYSA-N 459.571 4.588 0 1 JJAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3c(Br)cnc(Br)c3[nH]2)n1 587117405 GNNOXSWDWVGGNE-UHFFFAOYSA-N 465.071 4.624 0 1 JJAF Oc1nc2cc3nc(CSc4nnc(-c5ccccc5F)n4-c4ccccc4)[nH]c3cc2[nH]1 587152669 CGYLBQMHSOCVMC-UHFFFAOYSA-N 457.494 4.824 0 1 JJAF CCCOc1cc2nc([C@H](C)n3ncc(I)c3C)[nH]c2cc1Br 587183046 UPDGKSYGPAHDFG-JTQLQIEISA-N 489.155 4.833 0 1 JJAF COc1cccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587202067 BOMAQSQNIMAXOF-NRFANRHFSA-N 459.502 4.673 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c(Br)cc(C)c(N)c21 587374421 XSPUTAHIMZNGNE-XMMPIXPASA-N 463.331 4.684 0 1 JJAF CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)([C@@H](C)n1cc(C(F)(F)F)ccc1=O)CC2=O 587464059 HNZDAIZQSGIKBW-XCPBQPAHSA-N 464.484 4.566 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@](O)(c5ccc6c(O)nc(O)nc6n5)[C@@]4(C)CC[C@H]32)C1 587561033 KCSZJEIKCQEKFX-NSFZTYHDSA-N 493.604 4.518 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)(c5ccc6c(O)nc(O)nc6n5)[C@@]4(C)CC[C@H]32)C1 587561035 KCSZJEIKCQEKFX-XVFVATIISA-N 493.604 4.518 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(c1ccc(O)cc1)=COc1cc(O)cc(O)c12 587608776 LXMASMJUSCGEDB-NAKRPHOHSA-N 482.444 4.800 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(Cl)cc3O)c(=O)c3ccccc23)cc1OCC 587669506 SFHWYORPSBLIIX-UHFFFAOYSA-N 464.905 4.908 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587683267 OHBJMGJGBOZNLE-XLFHBGCDSA-N 453.153 4.930 0 1 JJAF Cc1cc2c(cc1Cl)C(=O)[C@H]([C@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)O2 587699324 PZHQXRUMEFEOBF-COJQNKITSA-N 452.707 4.543 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587718770 JNYPAOJFEBAUTG-CHNSCGDPSA-N 490.291 4.745 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2ncc(CO)n2C)(c2ccc(F)cc2)N1 587732291 JKFSEKFKZYQGOH-MCMMXHMISA-N 494.405 4.523 0 1 JJAF COc1ccc(I)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587736515 ATKWSCDMQNGOLP-HUTHGQBESA-N 476.127 4.825 0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1I 587737250 DJCUSCFDFWCHDE-XLFHBGCDSA-N 476.127 4.825 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587768298 UIZWVBOMOARYFA-KFCXZAFISA-N 458.375 4.533 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587799907 UVGADJDTFCBFIC-IQMFZBJNSA-N 462.359 4.771 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800306 FJGFBISSLFIYGS-FPTDNZKUSA-N 450.348 4.718 0 1 JJAF COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(Cn3cc(C)cn3)o2)Cc2ccccc21 618017775 PGIOWRJFFOFXKD-UHFFFAOYSA-N 492.620 4.809 0 1 JJAF COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(SC)cc2)cc(OC)c1OC 653710176 CRZATPIIEUKTQZ-VWNXMTODSA-N 451.544 4.970 0 1 JJAF CCOC(=O)C1=C[C@@]2(c3ccccc3O1)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961779802 VMBJFYDBWXEJJE-NDEPHWFRSA-N 476.573 4.921 0 1 JJAF COC(=O)c1ccc(COc2ccccc2[C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962732009 VVJGWYRWDFZUQK-CYFREDJKSA-N 473.447 4.554 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962759589 CHROQNBWRVYKFS-UWJYYQICSA-N 488.289 4.671 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCOc3cc(O)c(Cl)cc32)N1C(=O)c1ccccc1 963414347 KDGWQYPOWORXMG-IDISGSTGSA-N 488.927 4.705 0 1 JJAF O=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1 1857591389 CIOGIAIMCAHRKF-WUKNDPDISA-N 463.603 4.815 0 1 JJAF CC(C)CN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21 1857615266 XPADMDOOBHUUTC-LFPIHBKWSA-N 484.387 4.825 0 1 JJAF CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356306785 RXAYBMNOBWQJQW-GVAUOCQISA-N 472.637 4.746 0 1 JJAF CC(C)(C)n1nnnc1[C@H](c1cccc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72101983 UZHLYIUVARHWFG-VWLOTQADSA-N 481.604 4.651 0 3 JJAF Oc1nc2ccccc2n1C1CCN([C@H](CCc2ccccc2)c2nnnn2C2CCCC2)CC1 72136149 XOEGFQJJAYNIKA-RUZDIDTESA-N 471.609 4.855 0 3 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c1 769540 IUSVPQBUVOCSNJ-BDYUSTAISA-N 475.564 4.741 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 771046 YJAXZDGUFFITEF-ZCYQVOJMSA-N 480.586 4.615 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4296448 HBRUJZSRXWSJSH-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Nc5ccccc5)cc4)CC3)c2cc1OC 13474803 YNYNSVOKOUPRMN-UHFFFAOYSA-N 484.560 4.745 0 1 JJAF Cc1ncc(-c2cnc(N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)CCO4)nc2)n1C 13487985 TXGXIIXMUWRANB-HHHXNRCGSA-N 462.557 4.754 0 1 JJAF C[C@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)NO)c2)Oc2ccccc21 13834502 GBNBQTSYMGOUTA-OHUGHZGNSA-N 464.610 4.891 0 1 JJAF CN(C[C@H](c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1)C(=O)Cc1ccccc1Cl 13835155 FXCOGDWCXOXCRA-RUZDIDTESA-N 498.067 4.761 0 1 JJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O 15969754 XMGZZHCXTCUKSZ-AOYPEHQESA-N 494.526 4.706 0 1 JJAF biogenic Cc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1 40403887 YJVWIBORNAOHFW-IERDGZPVSA-N 473.545 4.782 0 1 JJAF CCCCCCC(=S)NCC(=S)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C/C=C/CCCC(=O)O 58617437 FNZKCWXEVYFTES-CJBFLROMSA-N 454.702 4.786 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3[C@H](O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1 68205904 NKUHIYVIEOLYJK-WOXADIQVSA-N 478.980 4.768 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184782 TXZCNWFXSJFBMB-UHFFFAOYSA-N 460.969 4.771 0 1 JJAF CCCCCNc1ncnc2c1nc(-c1ccc(OC)cc1)n2CCCCOC(=O)C(F)(F)F 82186172 INTQDRNNUSSHNH-UHFFFAOYSA-N 479.503 4.990 0 1 JJAF O=C(Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3sccc3n2)cc1)Nc1cccnc1 100098642 IKYYAFMKEGKZGC-OALUTQOASA-N 458.547 4.765 0 1 JJAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(NCc2ccccc2)n1 103291692 DIZPZBDEIHINAB-XDJHFCHBSA-N 473.451 4.847 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)O[C@H](C)C2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1 142098597 AWDKKIGCXUEVFC-WDEREUQCSA-N 459.856 4.763 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1)CC2 144079932 SUWHCVAIXFTABB-UHFFFAOYSA-N 462.521 4.786 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1Cl 146121758 YGPOIEXRQSPWPF-XJKSGUPXSA-N 498.933 4.591 0 1 JJAF Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 169306737 NUKLCFPZRXALBO-UHFFFAOYSA-N 465.556 4.962 0 1 JJAF C[C@@H](CC1CCCCC1)N(C)C(=O)COCCOCC(=O)N(C)[C@H](C)CC1CCCCC1 169335654 ZLRIMWVQHLSIHZ-SZPZYZBQSA-N 452.680 4.654 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1C=C[C@H]2CCC1 194829087 QAMZVCDYTWQOKZ-SVSRAVHKSA-N 495.583 4.541 0 1 JJAF CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccc(OC)cc1 198609692 RZFAOHSDIZQZJQ-SDHOMARFSA-N 466.557 4.549 0 1 JJAF O=S(=O)(NCc1ccc(Cl)cc1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1 199318754 XDXADVDZZWWNRR-UHFFFAOYSA-N 498.457 4.735 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CC[C@@H]4[C@@H]4CCCN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204419938 VLDJODFQUZPPJA-PXDATVDWSA-N 489.668 4.789 0 1 JJAF COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2nc(-c3cnn(CC4(O)CCC4)c3)ccc2cn1 207723209 JUNHHUALAJRVGQ-UHFFFAOYSA-N 495.587 4.869 0 1 JJAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccccc4)n3)ccc1-2 209698210 WZOREVSJEOZNQE-XMMPIXPASA-N 481.552 4.665 0 1 JJAF C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(O)c2-c2c(cc(OC)c(OC)c2O)C[C@@H](C)[C@H]1C)OCO3 238761113 HWKHEMGAAUFEKK-QJIKLUBDSA-N 470.518 4.890 0 1 JJAF Cc1nc(C(=O)N2C[C@@H]3CN(c4nccc(-c5ccccc5)n4)[C@H]3C2)c(-c2ccccc2F)s1 261117858 JANFKWUUXNFEKA-GCJKJVERSA-N 471.561 4.675 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1nc(-c3ccccc3)c(-c3ccccc3)cc1=O)C2 299859876 YXWLJLGDPWJSAE-FQEVSTJZSA-N 466.537 4.846 0 1 JJAF Cc1cccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 586926527 QRLGXQMQNKBHSZ-UHFFFAOYSA-N 455.580 4.712 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 587106394 AUHGEVOZKMSMIL-HNNXBMFYSA-N 487.887 4.548 0 1 JJAF COC(=O)c1cc2[nH]c(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)c(F)c3)nc2cc1OC 587143917 NFHLCHJSBPEYKZ-UHFFFAOYSA-N 450.422 4.538 0 1 JJAF CN(CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)OCC1c2ccccc2-c2ccccc21 587194126 LZHWRQNHZCZEAF-UHFFFAOYSA-N 466.541 4.871 0 1 JJAF CN(CCCC(=O)O)S(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587209169 LVRFWJBSIITSFZ-UHFFFAOYSA-N 486.549 4.599 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@](F)([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587339283 YLARTRQWQFQJLT-NIJXNBFTSA-N 459.489 4.998 0 1 JJAF Cn1cc(C(=O)Oc2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2)cn1 587343494 UBFQFBDZXUOOLS-IGKIAQTJSA-N 472.472 4.758 0 1 JJAF Cc1ccc(NC(=O)CN2C(=O)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc32)cc1 587518351 GJNAMBNPNKSAGT-GDLZYMKVSA-N 466.537 4.720 0 1 JJAF CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2Br)CC1 587539503 IWXOBHNEFKJSAW-RDGATRHJSA-N 495.373 4.609 0 1 JJAF Cn1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1/C=C\C(=O)O 587580681 YXSVVBMUHXWPGV-LPJNZBNRSA-N 467.477 4.734 0 1 JJAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CSc1nncn1C 587611957 HWTKLAKEYUJIHR-BKMJKUGQSA-N 489.553 4.699 0 1 JJAF Cn1ccnc1[C@]1(c2cc(S)nc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613690 PEBYHNJFCXCXEL-WNCULLNHSA-N 481.533 4.868 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCCO)c(=O)c3ccccc23)c(O)c1 587662509 LPKIUBRUHMJJKV-UHFFFAOYSA-N 451.567 4.588 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(Br)c(Cl)c12 587683183 VOKWKGOWNNJUMA-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cn(CC(=O)O)c3ccccc23)(C2CC2)N1 587754893 FJHRFIYHKNDWFI-JCQPUDPBSA-N 457.343 4.815 0 1 JJAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587769913 HAXSARHVFQWKFS-MPMWTEJESA-N 456.359 4.506 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587776926 FEIFXDOIHLOKEI-LFVRLGFBSA-N 457.343 4.672 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(OC)c(C)cc2[nH]1 587788312 XJMPBEOAWNTLCJ-UHFFFAOYSA-N 464.474 4.854 0 1 JJAF COC(=O)c1cc(Br)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587842871 GVCUNCBGCNVPOG-NXSYQRQQSA-N 463.166 4.822 0 1 JJAF C[C@@]1(Cc2nsc(NC(=O)c3ccc(F)cc3)n2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962700766 KJXIOPQLCNLHRU-MZNJEOGPSA-N 486.613 4.890 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCOc3c(Cl)ccc(Cl)c32)N1 962707902 YVGUDSYOOWUNPW-KDOFPFPSSA-N 450.215 4.776 0 1 JJAF COC(=O)Cn1cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962960377 UFOCSSNGDMUNED-HSZRJFAPSA-N 458.480 4.574 0 1 JJAF Nc1ccc2c(c1)[C@]1(NCC3(CCOCC3)c3cccc(C(F)(F)F)c31)c1ccccc1C2=O 962964803 ZMZKPLJWVRVSEH-AREMUKBSSA-N 464.487 4.775 0 1 JJAF CC(C)C(=O)Nc1ccccc1NC1=C[C@]2(C[C@H](C)C1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963031885 OXTPOEJGPVILRQ-BCRFLOQVSA-N 458.606 4.956 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)[C@@H]1C(=O)c2ccccc2N(c2ccccc2)C1=O 963037004 QKXFYFAMIMSSDN-VAVYLYDRSA-N 463.537 4.782 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(C(=O)C(C)(C)Cc3cc(C)cc(C)c31)N(C(=O)c1ccccc1N)CC2 963148954 CWPFTKDIWLQJEB-WJOKGBTCSA-N 498.623 4.996 0 1 JJAF Cc1[nH]c(C(=O)O)c(C(C)C)c1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177307 IKFGUYPAHOGTMI-FKIZINRSSA-N 458.864 4.679 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c2)c1 963233798 QEBDQCJYRJZCED-NAKRPHOHSA-N 452.510 4.551 0 1 JJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CC(=O)C(=O)OCC)c1ccc(Br)cc1 963244370 WJRQRDRDAPBTCO-BXKMTCNYSA-N 458.396 4.872 0 1 JJAF CCOc1cc([C@@H]2c3cccc(Br)c3CCN2C)ccc1OCC(=O)N1CCCCC1 963279334 HJTCYVQNVBMESU-RUZDIDTESA-N 487.438 4.816 0 1 JJAF COc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)C4(C(=O)O)CC4)cc3)c2)c(C)c1 1857754058 DIFXLIVEFDQLPV-UHFFFAOYSA-N 466.555 4.949 0 1 JJAF C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(C)n5)s4)nc4ccccc43)C2)C1 1857760546 SJYAVQZFEBVYGJ-UHFFFAOYSA-N 498.612 4.855 0 1 JJAF COc1ccc(-n2nnc(-c3cc(OC)ccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 1857762372 IXGFDOCTQYXDBG-UHFFFAOYSA-N 469.423 4.618 0 1 JJAF CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356387488 VCNRARVLCZHOSU-ZDXQCDESSA-N 490.627 4.885 0 1 JJAF CC1=C[C@H](CN2CCN(c3ccc(F)cc3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356536614 ZKCZRUAKSXFAEW-SGIRGMQISA-N 492.643 4.829 0 1 JJAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H]1[C@@](O)(C(C)C)C[C@H]2OC(C)=O 2356575186 FEVCNFNUZYJNNU-AATSKCIRSA-N 498.616 4.785 0 1 JJAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(Br)cc3c(=O)n2-c2ccc(Cl)cc21 61949251 ODAWPSFHYXCSGV-LJQANCHMSA-N 496.748 4.534 0 3 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)cc1OC 772938 DFISNTKKWZDKSB-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H](CO)Cc2ccccc2)c1 774167 QCHZCSBCVZNAGB-QFIPXVFZSA-N 472.541 4.749 0 1 JJAF O=C1C[C@]2(CC[C@@](O)(c3cccs3)[C@H](C(=O)c3cccs3)C2)C(=O)c2ccccc2N1 5822786 CQMGSRFJXIRQCZ-GHEQTVGYSA-N 451.569 4.892 0 1 JJAF O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O 13476890 YMUOECNFFPURFZ-KJYSMBHJSA-N 460.574 4.657 0 1 JJAF O=C(NCCOc1ccccc1)[C@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2c3ccccc3C[C@@H]12 15952412 MQLFFMWHYLYPGO-JRFVFWCSSA-N 452.476 4.999 0 1 JJAF COc1ccccc1NC(=O)c1ccc(OCCCN2CCN(c3ccccc3OC)CC2)cc1 26752606 GTPPOFBCTHCHPX-UHFFFAOYSA-N 475.589 4.547 0 1 JJAF CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 28817813 SBPSJQLYVXFZFV-SANMLTNESA-N 477.649 4.987 0 1 JJAF C[C@@H](OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)O)cc1)c1ccccc1Cl 28903595 BLCOTOQYDQOJFM-CQSZACIVSA-N 492.937 4.694 0 1 JJAF CCOCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1 35090923 QZNKZLWCKULWMD-JTQLQIEISA-N 479.837 4.891 0 1 JJAF COc1ccccc1NC(=O)N1CCN(Cc2ccc(Br)c(Br)c2)CC1 35999048 LEOWXRVFPJCJOW-UHFFFAOYSA-N 483.204 4.570 0 1 JJAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@@H]2CCc3ccccc32)cc1 45497884 KZVKGPJADMQNID-KAYWLYCHSA-N 486.612 4.658 0 1 JJAF COc1ccc2c(c1)C[C@@H](c1nc(NCc3ccccn3)c3cc(-c4cn[nH]c4)ccc3n1)CO2 66100636 RCFJDYWYYZQUTM-LJQANCHMSA-N 464.529 4.754 0 1 JJAF Cc1oc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(F)cc2)nc1-c1ccccc1 82164540 HJUJGKICODHBPJ-IBGZPJMESA-N 457.509 4.615 0 1 JJAF O=C(NCc1ccccc1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1 82192238 QFSRGAUVYNRJDC-IBGZPJMESA-N 471.508 4.892 0 1 JJAF CCCCC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1-c1ccnc(N)c1)OC(C)=O)OC(C)=O 85629504 IIROGEBUUQCKAN-FCHUYYIVSA-N 472.582 4.811 0 1 JJAF biogenic,in-vitro CCCN(CCC)c1c(C)nn2c(-c3c(O)cc(COC)cc3OC)c([S@](C)=O)sc12 96172520 NCUGHDCNJVMBOP-WJOKGBTCSA-N 465.641 4.596 0 1 JJAF Cc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)n(C)c(=O)c3ccccc23)cc(F)c2c1CCCO2 98208262 LDALHHGVIZRJPA-QHCPKHFHSA-N 453.510 4.919 0 1 JJAF in-vitro [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(N)=O)cc3)C2=S)cc1C(F)(F)F 167615276 CVIYFGXCIVYOTF-UHFFFAOYSA-N 472.492 4.735 0 1 JJAF CN(C)CC1CCN(c2c([S@](C)=O)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 203982320 MANGEBZOJLCIIA-YTTGMZPUSA-N 476.017 4.915 0 1 JJAF CO[C@@H]1CCC[C@H](c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 261094106 FAHLQVYGQCRFPT-NTSGDEEZSA-N 473.017 4.657 0 1 JJAF CC1=C(c2ccc3nc(-c4ccc(-c5cc(C(=O)O)ccc5F)cc4F)[nH]c3c2)NNC(=O)C1 587138554 MREIBOSIDLLYDK-UHFFFAOYSA-N 460.440 4.629 0 1 JJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cccc(I)c4[nH]3)c2)c1 587232213 ONAWHVDRLGZQGK-UHFFFAOYSA-N 467.310 4.785 0 1 JJAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2c(Br)cnc(Cl)c2[nH]1 587258759 SCVCLNAJJKLQQF-HNNXBMFYSA-N 458.747 4.946 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334395 UNJPXISIQRQHLM-OZXSUGGESA-N 482.891 4.961 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CSc1nnc(-c3cccc(Br)c3)o1)O2 587411017 XARLMCQKIZRMEX-FQEVSTJZSA-N 460.353 4.906 0 1 JJAF COc1cc2c(cc1Br)CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545474 MRDYEKXZIYEJNR-NFBKMPQASA-N 453.288 4.967 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584382 XFJVEGAGFVQNKQ-XDFSXZEMSA-N 481.545 4.529 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCN(C(=O)OCc1ccccc1)CC21CC1 587585187 COHKQQYPFZIMIS-QDPGVEIFSA-N 471.509 4.915 0 1 JJAF COC(=O)CCc1c(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccn12 587765714 DTXNMNMQXXAPKK-ZAMGYDSWSA-N 459.359 4.879 0 1 JJAF CCOC(=O)[C@H](CC)[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587807243 KIXYLWXBNSGGGY-ZPBXOSQXSA-N 464.375 4.964 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)N1 587828562 TYWLZOMYQMYNGI-OZAJXLCCSA-N 484.321 4.811 0 1 JJAF COc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O 653664887 JXGCDBJFNMMLNB-NRFANRHFSA-N 488.931 4.946 0 1 JJAF Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCNCC3)cc2)cc1 653686937 XHOJAWAKZRYBIE-UHFFFAOYSA-N 456.634 4.508 0 1 JJAF CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 653794523 RJOKENULOPLEAD-XMMPIXPASA-N 486.653 4.865 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C=CN(C3CC3)C(=O)[C@@H]1Cc1c(F)cccc1Cl)N(C)[C@@H](C)C2 962620401 GOWVEANHVFFQRV-COYUYZSTSA-N 484.999 4.945 0 1 JJAF COc1cc2c(cc1OC)[C@]1(C[C@]3(c4ccc(C)cc4)Nc4ccccc4N3C1=O)N(C)[C@H](C)C2 962638773 XMWYTHYNCHYQJO-FWEOMDSASA-N 469.585 4.799 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(Cl)c(OC(F)(F)F)c2)N1 962643919 SFTNWQRESPGDFM-XHDPSFHLSA-N 455.738 4.826 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@@](c2ccc(CN3CCC3)cc2)(c2ccccc2F)N1)C(F)(F)F 962769624 SRTWWDBHLYEFAO-AHWVRZQESA-N 468.494 4.969 0 1 JJAF Cn1ccnc1[C@@]1(c2ccccc2Cl)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171796 BZPOYEYWXCYQJS-YWZLYKJASA-N 470.278 4.637 0 1 JJAF C=CC(=O)Nc1cccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1 1857651973 OKXAOZACAADJQK-UHFFFAOYSA-N 450.502 4.967 0 1 JJAF O=C1CCc2cc(CCCCN3CCN(c4nsc5ccccc45)CC3)cc3c2N1CCC3 1857654377 NTKMLVDVAOLBNO-UHFFFAOYSA-N 460.647 4.667 0 1 JJAF COc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nn2)cc1OC 1857772991 BASABKRMOALIDI-UHFFFAOYSA-N 483.503 4.566 0 1 JJAF C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1 1911573151 CYUGBWPMMZVPDP-HXUWFJFHSA-N 479.631 4.672 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)C=CCC(C)C)[C@@H]3C[C@H](O)[C@@]2(O)C1 2356412736 YTZNMHGTJZDBQX-ACWNFDHPSA-N 476.698 4.872 0 1 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201467116 TXMQNIBPOVGEKL-HSZRJFAPSA-N 473.554 4.819 0 3 JJAF C[C@H]1[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206042435 AZICLEGATXTXHT-POWYGARRSA-N 452.620 4.592 0 3 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC1(CCCCC1)O2 776725 SDZBOSSOVSWHCM-UPVQGACJSA-N 479.621 4.555 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4076445 XCIGEFHIGQJKHB-CKUXNOBLSA-N 487.358 4.944 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4207628 ZUYOVQZHQHZNJG-RCLSDMTESA-N 451.325 4.644 0 1 JJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215909 UVLIZRVUMWCVPR-UCGXPXSYSA-N 452.595 4.819 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 4296393 WKHAKXNGWHBWAO-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF Cc1cccc(CCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)c1 4793883 XVIJGQAWUAGBNU-SVBPBHIXSA-N 451.570 4.756 0 1 JJAF CN(C[C@H](CCN1CC(n2ccnc2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 13534645 XYMTYZDAWWKBMX-FQEVSTJZSA-N 457.405 4.993 0 1 JJAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(-c2ccccc2)cc1 13602269 DPKDZVLZODZENV-YQEFVZDXSA-N 464.602 4.762 0 1 JJAF O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 13782625 WLTQYNKWRRSAGS-UHFFFAOYSA-N 471.988 4.681 0 1 JJAF COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1 13864358 HLNJTVVDWHCOFS-UHFFFAOYSA-N 495.384 4.675 0 1 JJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3C)N2C1=O 15959638 GMZIKYJEZSIUDK-XNMGPUDCSA-N 490.563 4.875 0 1 JJAF biogenic C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 15967706 ABQYHKOPOMMFJH-RSXGOPAZSA-N 476.536 4.567 0 1 JJAF biogenic CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O 26824564 LWCOXYXAWDASLT-XUZZJYLKSA-N 482.627 4.585 0 1 JJAF COc1ccc2c(c1F)CSc1c(C(F)(F)F)nn(-c3ccc(S(C)(=O)=O)cc3)c1-2 28520857 PLUZGTAGUPLHJY-UHFFFAOYSA-N 458.458 4.715 0 1 JJAF Cc1cccc(NC(=O)N2CCN(Cc3ccc(Br)c(Br)c3)CC2)c1 35833905 UUDZZPGFXHHWDG-UHFFFAOYSA-N 467.205 4.870 0 1 JJAF O=C(CCCCCc1[nH]c2ccccc2c1C1=C(Br)C(=O)NC1=O)Nc1ccccc1 40915705 TZYUMICDXGDXDH-UHFFFAOYSA-N 480.362 4.672 0 1 JJAF CCCNCc1ccc(-c2ccc(CN(Cc3ccc4c(c3)OCO4)C(=O)[C@H]3CCCO3)cc2)nc1 45189370 BUQOFTXYRKXKIF-HHHXNRCGSA-N 487.600 4.685 0 1 JJAF Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NC[C@@H](O)COc4ccccc4)CC3)c12 64540923 VLQAHAVILYINEC-JOCHJYFZSA-N 474.630 4.665 0 1 JJAF CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCOCC3)cc2)cc1 71317503 MWWZUDCUVPZYEH-UHFFFAOYSA-N 458.602 4.651 0 1 JJAF CS(=O)(=O)c1ccc(N2CCC(N[C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)cc1 72100979 JASLBHCNQPBUJT-DEOSSOPVSA-N 474.001 4.626 0 1 JJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085251 QNQKQRYZDVPNDE-IBGZPJMESA-N 490.507 4.706 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82190729 ZENRMYLUYGIYJQ-MLCAURECSA-N 492.660 4.533 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82213128 FBNTVYXZOSRZHN-DKRUORJFSA-N 482.543 4.734 0 1 JJAF CC(C)Cc1cc(-c2oc3cc(O)cc(OCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1O 85569422 PDSKWTUTJJKDEK-UHFFFAOYSA-N 476.525 4.737 0 1 JJAF biogenic,in-vitro O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1c(F)cccc1C(F)(F)F 95563317 AAKPJTRCQRGFJX-UHFFFAOYSA-N 456.461 4.857 0 1 JJAF CCCC[P@](=O)(O)C1=CC[C@H](NC(=O)CCCCCCNC(=O)c2ccccc2NC)C1 95588215 LZRUNIYSSHGGAY-IBGZPJMESA-N 463.559 4.642 0 1 JJAF CC(C)(C)OC(=O)N[C@@]12CC[C@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 101164518 ONRLTJITOQYFJI-MPHOGZCYSA-N 483.055 4.521 0 1 JJAF COc1cccc(S(=O)(=O)[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)cc2)c1 103097163 FOSKYQNDWZIQJF-YRWFTTLQSA-N 468.497 4.715 0 1 JJAF CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1 143848235 PGNRWZCKDIYZQF-NRFANRHFSA-N 455.006 4.568 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)[C@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 144335639 KQUKOBIYBROAEB-KDPBODAISA-N 481.681 4.952 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146029017 ODQVQJYIUKALSY-SFHVURJKSA-N 489.657 4.905 0 1 JJAF CCCc1cc2c(n1Cc1ccco1)[C@@H](C)[C@H]1CN(C(=O)c3ccccc3)[C@@](C)(C(=O)OC)[C@@H]21 169363162 WFXBEVMUNKOKLH-VLRVBGRWSA-N 460.574 4.987 0 1 JJAF Cc1nn(Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)c(C)c1Br 586979327 WUVGUJVEPCCOKM-UHFFFAOYSA-N 456.182 4.984 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc([C@H](c3ccc(Br)cc3)N3CCCC3)nc-2[nH]1 586986663 ZEVURLRZHGLRJM-IBGZPJMESA-N 479.382 4.570 0 1 JJAF Cc1csc([C@@](O)(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)C(F)(F)F)n1 587094075 JHLUTKLXWHRYMU-ZDUSSCGKSA-N 490.223 4.982 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(F)c(F)cc2[nH]1)OCc1ccccc1 587204923 UXHCQYZYGLOURX-QFIPXVFZSA-N 465.456 4.942 0 1 JJAF COc1cc2c(cc1OC)[C@H]1C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@@H](CC(C)C)CN1CC2 587394785 JNYWESJYUMZFQT-DUAIZULJSA-N 464.606 4.964 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1coc2ccc(Br)cc2c1=O 587548975 WENRFSBVTXAIBB-XXBNENTESA-N 465.255 4.964 0 1 JJAF COC(=O)C[C@]1(c2ccccc2C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551317 ZSABPAZUOIGLCH-NFBKMPQASA-N 458.388 4.831 0 1 JJAF C[C@@]1(c2ccc(I)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570254 NXGYIQTZSWECBS-LPHOPBHVSA-N 464.280 4.935 0 1 JJAF Cc1cccc2nc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(Br)n12 587686001 VDKMTKDWZCCKBR-JDNHERCYSA-N 453.153 4.930 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587700158 LVVHDGNPPFVCCD-GTJPDFRWSA-N 468.750 4.807 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)NCc3ccco3)cc2)N1 587753513 HKKOUEVDBXZXJJ-LFVRLGFBSA-N 473.342 4.500 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)N1 587768098 SSSCRIYYOQMTPR-RCDICMHDSA-N 469.395 4.508 0 1 JJAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587771507 TXHRJRVFUWHSDI-LEDSTXDGSA-N 499.421 4.670 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587789581 BADXOTUASIWGNG-PUAOIOHZSA-N 488.445 4.983 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587789937 BBMNXMNKOFEJJK-PRWKNARSSA-N 475.314 4.785 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(-c3c(Cl)cccc3Cl)c2O)c(O[C@H]2CCOC2)c1 587925913 VUGORJCDAWBARA-ZDUSSCGKSA-N 464.301 4.817 0 1 JJAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@@H](NC(=O)COc2ccc(Cl)cc2Cl)CC1 621431547 NVEPZPAOOZWUIG-CALCHBBNSA-N 485.795 4.648 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2c3ccsc3CCN2Cc2cccnc2)cc1 963002037 YQADOLVVUULMFB-DEOSSOPVSA-N 469.570 4.715 0 1 JJAF COc1ccc(C(=O)Nc2cc([C@@]3(C)NCCc4c(Cl)cc(Cl)cc43)c(C)oc2=O)cc1 963108241 NCZVVRTZLRUSSL-XMMPIXPASA-N 473.356 4.925 0 1 JJAF CC(C)(C[C@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)O 963185396 RIXCCPJGIHKNNG-LAUBAEHRSA-N 491.840 4.980 0 1 JJAF COc1ccc(-c2nc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)co2)cc1 963193250 ZGXZPEPHMYQDPH-KSSFIOAISA-N 452.816 4.711 0 1 JJAF COc1ccc2c(c1OC)[C@@H](CCC(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963806887 HLJGCIQDGGBNGA-GOSISDBHSA-N 460.452 4.836 0 1 JJAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCC(N4CCC4)CC3)n2)cc1 1857539674 JVTYWDJJDKFXDH-UHFFFAOYSA-N 478.641 4.548 0 1 JJAF COc1cccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)c1 1857619732 AWPWOAOUSFGVOV-UHFFFAOYSA-N 454.530 4.775 0 1 JJAF COc1cccc(C2=NN(C(=O)c3ccc(C)nc3)[C@H](c3cn(C)c4ccc(OC)cc34)C2)c1 1857775247 DNLHEFQPLJPSOF-SANMLTNESA-N 454.530 4.890 0 1 JJAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc5c(cc4OCC=C(C)C)OCO5)OC[C@H]23)cc(OC)c1OC 2356414725 OSWJSYJAWZFDIM-QSCAOHDJSA-N 484.545 4.861 0 1 JJAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356789292 DCSOEONNRATWQI-WSGIOKLISA-N 494.625 4.844 0 1 JJAF COc1ccc(C2=NO[C@@H](Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1 61959373 VOTQWTWFXFEJSF-RUZDIDTESA-N 480.568 4.990 0 3 JJAF COc1ccc([C@H]2CN3C(=O)CN(Cc4ccc(C)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2133139 OYVKEAUCPXYECU-AYWVHJORSA-N 479.580 4.717 0 1 JJAF biogenic C[C@H]1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc23)CC1 13759384 JLTMLNZUNUBPBT-OAHLLOKOSA-N 453.077 4.552 0 1 JJAF OCCN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 22926967 MIEXKAHSIFKIOA-NRFANRHFSA-N 476.461 4.592 0 1 JJAF CSc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 22940804 AYQDRJYOATYGDZ-AHKZPQOWSA-N 496.696 4.888 0 1 JJAF CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 25200544 JYMMYPBIXRJSNV-SIKLNZKXSA-N 487.522 4.850 0 1 JJAF biogenic CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H]12 26376651 FPDPJFFHQHKQBE-MLHAPTFHSA-N 464.643 4.728 0 1 JJAF CCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27195029 FFVBORODRIRJKD-YZQDCZRGSA-N 481.054 4.659 0 1 JJAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@H](CC[C@@]21C(=O)O)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@@H]3O 28541274 OVRATKCWDGNQGC-RCQMZEQVSA-N 458.639 4.722 0 1 JJAF COc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O 34073171 KGGCGHBFJHUWOQ-UPVQGACJSA-N 451.950 4.894 0 1 JJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)cc(F)c2)C1 34984675 QEFYNFCZEAWDPT-UHFFFAOYSA-N 462.565 4.625 0 1 JJAF CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 40567661 RORHYGHROQVTJE-XPLNXOJDSA-N 462.586 4.912 0 1 JJAF CCOP(=O)(OCC)[C@@](O)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O 82052682 XSBRGQVQITVUBS-LJQANCHMSA-N 452.421 4.534 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)cs1 82069770 CAWGJHUWYBYTCG-UHFFFAOYSA-N 461.543 4.662 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccc(Cl)cc2)n1 82080879 GPKHNIASXDCYBV-HXUWFJFHSA-N 453.995 4.817 0 1 JJAF O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95874123 VIZHJISNSIYMSS-GMQQYTKMSA-N 459.565 4.949 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)s3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094300 CNXYYBLJBYUISF-CALCHBBNSA-N 462.627 4.825 0 1 JJAF COC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)cc1 103171753 GBHOJOBXSZCZIY-HUUCEWRRSA-N 489.883 4.980 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)ncnc12 114347101 LJMKRAKDJVPMIO-UHFFFAOYSA-N 466.328 4.900 0 1 JJAF O=S(=O)(c1ccc(-c2nnn[nH]2)cc1)N(CCC(F)(F)F)c1sc2ccccc2c1Cl 115232870 ZBLUKGUFVKWLRW-UHFFFAOYSA-N 487.916 4.883 0 1 JJAF CN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cc(F)cc(F)c3)CSC2=O)c1 137109113 YENMFPGGDSCGGT-UHFFFAOYSA-N 462.522 4.538 0 1 JJAF O=C(N[C@]12C[C@H]1CCN(Cc1c(F)cccc1F)C2)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 147802754 DKJZKBAQANVUHQ-GDJIYFAZSA-N 498.537 4.550 0 1 JJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nnc(NC5CC5)s4)ccn23)c1 169704706 IBSMXTBTUWUZJT-UHFFFAOYSA-N 473.484 4.778 0 1 JJAF [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O 201774366 OJBIMZPMPYFZBA-HXUWFJFHSA-N 474.464 4.744 0 1 JJAF c1cc2cc(-c3ccc(-c4ccn5cc(C6=NCCCN6)nc5c4)cc3)[nH]c2cc1C1=NCCCN1 204892174 DFEYUZZEYOROQE-UHFFFAOYSA-N 473.584 4.629 0 1 JJAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Cl)c2N2CCCC2)CC1 205140473 IHXJKDFNNVXSLF-UHFFFAOYSA-N 473.845 4.688 0 1 JJAF CC(=O)c1c(C)c(-c2c(C)c(C(C)=O)c(O)c3c(O)cc(O)cc23)c2cc(O)cc(O)c2c1O 205693481 NVPMMQYSHXYHEF-UHFFFAOYSA-N 462.454 4.916 0 1 JJAF Cc1ccc([C@H](c2ccccc2Cl)N2[C@H]3CC[C@H]2CC(O)([C@H]2CCNC2=O)C3)c(Cl)c1 261192989 ZVWINNTVUYULMY-OSAZLGQLSA-N 459.417 4.885 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1)C(C)C 586933371 QKSPEUVXZMHLLU-OAQYLSRUSA-N 459.568 4.558 0 1 JJAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(-c4nc5ccccc5s4)ccc3[nH]2)cc1 586946263 IGPLTXXITQBETJ-SFHVURJKSA-N 490.610 4.964 0 1 JJAF O=S(=O)(c1cc(-c2nc3cncc(Br)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586955297 OIIZMIONGOJCPK-UHFFFAOYSA-N 489.782 4.792 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586994511 VUVNOYZEWNGPJD-UHFFFAOYSA-N 458.539 4.849 0 1 JJAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587184752 VNSZHBXQUGFDMH-IBGZPJMESA-N 469.326 4.989 0 1 JJAF Cn1c(N)c([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc1=S 587378093 UJLBITVNLONGMR-NVQXNPDNSA-N 473.529 4.879 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OCc3ccccc3)cc2)CC(=O)c2cc(C)cc(N)c2O1 587400932 UJEXTKMJVBYYLA-MUUNZHRXSA-N 473.525 4.539 0 1 JJAF COc1cc2c3c(c1)O[C@@](COC(=O)CC(=O)Nc1ccc(Cl)cc1)(c1ccccc1)[C@@H](C2)C3=O 587422955 RSVJOBCERKMXTB-IDISGSTGSA-N 491.927 4.564 0 1 JJAF Cc1cccc(NC(=O)CN2C(=O)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc32)c1 587518596 LUAOTIGOEVIZDP-LJAQVGFWSA-N 466.537 4.720 0 1 JJAF O=C1COc2ccc([C@]3(c4ccccc4C(=O)O)CC(=O)c4ccc5c(c4O3)CCCC5)cc2N1 587528292 YQNQHVLIIYVKKE-NDEPHWFRSA-N 469.493 4.504 0 1 JJAF CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C(F)(F)F)c1 587544537 FESDRTYZXLXQKI-WIYYLYMNSA-N 464.417 4.517 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cccnc2n1S(=O)(=O)c1ccccc1 587606585 IBWMSMYQVNQYBR-OZXSUGGESA-N 498.516 4.682 0 1 JJAF Cc1nn(C[C@@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1Br 587657215 QXLXOJHWQFHZSK-CYBMUJFWSA-N 483.341 4.755 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)NCc3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587667546 OEMHQIQOZRLJKI-UHFFFAOYSA-N 476.577 4.677 0 1 JJAF CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cc(Br)c21 587688158 WYQLEGAXZPWIAF-GIPWTMENSA-N 482.191 4.803 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3cc(-n4cccn4)ncn3)cc2)N1 587762701 ZOATWQFQVCVSKZ-LFVRLGFBSA-N 480.341 4.980 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCN(C(=O)OC(C)(C)C)/C2=C\N(C)C)N1 587766579 GVMBZVNFSJTXTJ-KXRCPLAUSA-N 468.411 4.752 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2cc3ccccc3o2)N[C@H](C)Cc2cc(Br)c(F)cc21 587828474 NOSPDDCEMFORGX-IPQOISQHSA-N 460.299 4.510 0 1 JJAF Cc1cc(Br)ccc1[C@]1(CCCC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962765264 MSSWEAZLBPSBCV-RXVVDRJESA-N 484.312 4.902 0 1 JJAF O=C(O)c1ccccc1[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962767697 QCCNIEZVFYQVNB-REWPJTCUSA-N 461.386 4.601 0 1 JJAF COc1ccc(C=O)cc1COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962969409 FFIXJSKHIRMOFB-GBXCKJPGSA-N 487.886 4.707 0 1 JJAF COc1ccc2c(c1)OCC[C@H]2[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963140987 JANBYVCHWGEOQC-HRFSGMKKSA-N 474.557 4.601 0 1 JJAF COc1ccc(-c2nc([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)co2)cc1 963193248 ZGXZPEPHMYQDPH-KDOFPFPSSA-N 452.816 4.711 0 1 JJAF COc1cc(C(=O)Nc2cc3ncc(Sc4ccccc4)nc3nc2C)cc(OC)c1OC 1772642078 QCSCIRRTWXHGJL-UHFFFAOYSA-N 462.531 4.763 0 1 JJAF CO[C@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1O)CC2)C1CCN(C)CC1 1772655117 HBBYOXWWUDCWQZ-QHCPKHFHSA-N 492.447 4.939 0 1 JJAF NS(=O)(=O)c1cccc(N(Cc2ccc(Cl)cc2)Cc2c(F)c(F)c(F)c(F)c2F)c1 1857629411 DNVPCJHMGCDKPF-UHFFFAOYSA-N 476.854 4.890 0 1 JJAF Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)c1C 1857750707 JMHFOSNLSBDIEO-UHFFFAOYSA-N 492.933 4.565 0 1 JJAF CC(F)(F)c1csc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857772626 SPXMCXYDNWDRAD-UHFFFAOYSA-N 494.509 4.930 0 1 JJAF O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(O)cc1 1911585660 XXTVRYCYIRIJAC-UHFFFAOYSA-N 491.551 4.854 0 1 JJAF CO[C@@H]1C=CC=CC=CC[C@H](OC(C)=O)[C@H](C)[C@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356325661 ZDMGJRKPKOPHRY-FLDONVTPSA-N 483.605 4.616 0 1 JJAF COc1cc2oc3c(c(=O)c2c(O)c1C=CC(C)C)C[C@@H](C(C)(C)O)Oc1cc(O)ccc1-3 2356530640 PEZAKJUGIDWOSG-NRFANRHFSA-N 452.503 4.623 0 1 JJAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)NC1CCCC1 2356741748 OXJRMNAHRVBBRO-XZCONOBCSA-N 474.692 4.736 0 1 JJAF C[C@H](COc1ccc(S(C)(=O)=O)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198904968 CZHSXACCGZHIRD-QHCPKHFHSA-N 493.669 4.753 0 3 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4039369 OUXHXVVLWGCCLM-YTMVLYRLSA-N 484.644 4.969 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4081173 BHATXFNKQGFMTN-PWWKTKHKSA-N 464.949 4.680 0 1 JJAF CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 13741767 NLXASJVETPACMT-NRFANRHFSA-N 451.611 4.505 0 1 JJAF Cc1ccc(CCC(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 27650678 YVVZZNPVXZFRNW-UHFFFAOYSA-N 470.661 4.626 0 1 JJAF O=S(=O)(NCc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1 29207543 LISUBEHLPYMJLG-WDYNHAJCSA-N 486.637 4.981 0 1 JJAF COC(=O)c1ccccc1[C@@H]1c2ccc(N)cc2Oc2c1ccc(N)c2I 29476785 VXSMFLODMGQAJI-GOSISDBHSA-N 472.282 4.528 0 1 JJAF O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 40423747 VGVQNTNYOVKGPI-UHFFFAOYSA-N 476.518 4.789 0 1 JJAF COCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58591396 ACHGROLDLIHAFV-UHFFFAOYSA-N 470.360 4.691 0 1 JJAF O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(C[C@@H]1C[C@@H](F)CN1)c1ccccc1 66078226 UEEYJSYWLMBPPK-PKTZIBPZSA-N 484.579 4.565 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21 73223436 IRUKUIBQFXFZTM-IEBWSBKVSA-N 459.529 4.503 0 1 JJAF O=C(NCCOc1ccccc1)[C@H]1CCCN1c1nc(-c2cccc(C(F)(F)F)c2)cs1 82195699 AOOZKTYQBPJGRC-HXUWFJFHSA-N 461.509 4.993 0 1 JJAF CC[C@H](Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269705 PKEUIGCTLXJDFR-FQEVSTJZSA-N 461.440 4.626 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104527296 IJJPNEYMLCIIJH-KHEQVXIHSA-N 466.666 4.999 0 1 JJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](NC(=S)Nc1cccc(Cl)c1)CC(C)(C)O2 169340012 APLLPBVWGMCMEK-KRWDZBQOSA-N 454.017 4.690 0 1 JJAF C[C@H](NC(=O)Nc1ccon1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709649 NQGSCPJMFBSOCU-DJPFJPOOSA-N 499.518 4.644 0 1 JJAF c1ccc(CNc2nc(-c3cncnc3)nc3cccc(-c4cccc(N5CCOCC5)c4)c23)nc1 204020437 PWNLJJZHJJJKSC-UHFFFAOYSA-N 475.556 4.598 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3ncns3)ccc12 215516036 RIJMZEVGOXDRBY-UHFFFAOYSA-N 484.456 4.721 0 1 JJAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587231001 LHPHRQHZZALQRI-MSOLQXFVSA-N 488.510 4.870 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc2O1 587322207 GPEIEGXCFUKKMY-URXFXBBRSA-N 497.272 4.909 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cn4c5c(cccc15)CN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587435185 CHYIXJBSUOMBPB-DFBJGRDBSA-N 460.530 4.889 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1cc3ccccc3cc1OC)([C@@H]1CCCN(C=O)C1=O)CC2=O 587477482 YGBOKBALYFRWRG-MNNSJKJDSA-N 487.552 4.762 0 1 JJAF COC1CCN(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)CC1 587581430 HMRSMFLRMAGHOB-RBJSKKJNSA-N 488.540 4.912 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3sc(CC)nc3C)c(=O)c3ccccc23)cc1OCC 587669038 AAUZJGPQFMSLBP-UHFFFAOYSA-N 463.559 4.877 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587678400 JYMLCENLFNWXDU-BIBXISHDSA-N 499.174 4.526 0 1 JJAF COCCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587681466 XKVPBXPBCLCJFZ-NSPYISDASA-N 473.180 5.000 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770875 RSCBLYHGZFDQOR-XAYKYTGQSA-N 457.384 4.926 0 1 JJAF CCOC(=O)c1ccc([C@]2(c3cccc(C4OCCO4)c3)NCCc3cc(C)c(F)cc32)cc1 962144568 LLGPJDVFWJLLBD-MUUNZHRXSA-N 461.533 4.794 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(c1cccc3sc(N)nc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962624867 GFTGNWYODRWMJG-AVRWGWEMSA-N 481.574 4.591 0 1 JJAF CC(C)(C)[C@]1(C[C@](O)(c2ccccc2)C(F)(F)F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963229664 PQZFIJDOXUYWFO-SDUSCBPUSA-N 472.507 4.915 0 1 JJAF CCN(CC)CCNC(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1772573724 HPXZRLGHZGSMFB-BVUBACSVSA-N 454.611 4.739 0 1 JJAF CS(=O)(=O)Nc1ccc(-n2cc(COc3ccc(Cl)cc3)nn2)cc1Oc1ccccc1 1772637138 YPMHIDZYEBZRIA-UHFFFAOYSA-N 470.938 4.664 0 1 JJAF Cc1cc(C(=O)Nc2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)ccc1O[C@H]1CCNC1 1857589788 RONNVTCCFUVDFU-ZEQRLZLVSA-N 475.564 4.535 0 1 JJAF COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@@H](C)CO4)[C@H](C)[C@]32O)C1 2356539169 FJZMHTUXQXEAPK-ODUAUHOTSA-N 490.681 4.716 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 2487912 OMDAMIMTCZWNJW-GBXCKJPGSA-N 498.595 4.516 0 1 JJAF COc1ccc(C2=C(C(N)=O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1 13473501 VTWIDXWGZLFOJM-AREMUKBSSA-N 459.498 4.632 0 1 JJAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O 15969524 TVKKCJXILDGEHK-VWNXMTODSA-N 469.472 4.577 0 1 JJAF biogenic Cc1ccc(CN2CC[C@H](CNS(=O)(=O)c3ccc(-c4cc(C(F)(F)F)no4)s3)C2)cc1 20581217 RJTJXXSMCONOOQ-MRXNPFEDSA-N 485.553 4.531 0 1 JJAF CC(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1 27436800 QKJCDMHPZOENND-UHFFFAOYSA-N 487.003 4.854 0 1 JJAF O=C(CCc1ccccc1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 28345405 OXYNBUUUJHYSBF-SXDGJLEOSA-N 474.626 4.730 0 1 JJAF CC(C)(C)OC(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897310 ZXXXTYVMXGMMNB-UHFFFAOYSA-N 473.554 4.701 0 1 JJAF O=C1c2sccc2N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)N1Cc1ccccc1 29124092 RHXYXCGBBWXNLY-UHFFFAOYSA-N 453.372 4.962 0 1 JJAF CC(=O)O[C@H]1[C@@H](N2CCOCC2)C[C@H]2[C@@H]3CC=C4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 31870604 YKZMKGHWQZKTFR-IPQAMJNRSA-N 470.698 4.656 0 1 JJAF O=C1C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@](Cl)(C1(Cl)[C@]53Cl)[C@]24Cl 34633708 LHHGDZSESBACKH-LIRVHSTGSA-N 490.639 4.618 0 1 JJAF in-vitro Cc1ccc(C2=Nc3c(ncnc3S(=O)(=O)c3ccc(C)cc3)[S@@](=O)c3ccc(C)cc32)cc1 34894704 ZSAZXSSEGBVAJZ-MGBGTMOVSA-N 487.606 4.884 0 1 JJAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1F 40897295 RFGCCMAUSNBICP-UHFFFAOYSA-N 474.323 4.919 0 1 JJAF Cc1ccc([C@@H](c2ccccc2Cl)N2[C@H]3CC[C@@H]2CC(O)([C@@H]2CCNC2=O)C3)c(Cl)c1 40977059 ZVWINNTVUYULMY-LIXQZBPCSA-N 459.417 4.885 0 1 JJAF CC(=O)Nc1cccnc1-c1nc2ccnc(C(F)(F)F)c2c(=O)n1[C@H](C)Cc1ccccc1 43024092 RAZQLZRMUYUBGW-CQSZACIVSA-N 467.451 4.634 0 1 JJAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3C[C@H](C)O[C@H](C)C3)nn12 64539564 VBTFBORYPIRSJL-KDURUIRLSA-N 493.604 4.921 0 1 JJAF COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)NC4CCCCC4)ccc3C)c2N)cc1 66079475 VWUGMYCCMJKMSZ-UHFFFAOYSA-N 476.581 4.537 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc4ccccc34)cc2)cc1)C(=O)O 73138600 SRNVCZIFDUXAJE-AREMUKBSSA-N 490.581 4.868 0 1 JJAF CCOC(=O)c1c(N)oc2c1c(Sc1ccc(Br)cc1)c(O)c1ncncc12 73219930 JDLPIRDOXYIOGO-UHFFFAOYSA-N 460.309 4.754 0 1 JJAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCC(C)(C)C)c2cc1OC 82128882 CZGSQZUOHICWFN-GOSISDBHSA-N 458.603 4.806 0 1 JJAF Cc1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CCCN2CCCC2=O)o1 82188414 YBIHSFKMLCSCMG-GOSISDBHSA-N 458.566 4.623 0 1 JJAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1CC1CCCCC1)C[C@H](Cc1ccccc1)N2 82224125 RXXMLXLXELOYDD-QHCPKHFHSA-N 484.600 4.985 0 1 JJAF CCCn1cccc1[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84605391 ZZHSLUPYAPSYDR-OAQYLSRUSA-N 452.498 4.521 0 1 JJAF Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(N)=O)c5)cc4)csc23)cn1 84635967 MJMJYGWCNKSGSI-UHFFFAOYSA-N 483.557 4.689 0 1 JJAF Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4nc(Oc5ccc(F)cc5F)ccc34)c2)o1 84732697 DETXIBPEKYETMZ-UHFFFAOYSA-N 450.376 4.930 0 1 JJAF CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)Nc2nccs2)cc1Br 95556822 VZHKONVMVRJXCH-AWEZNQCLSA-N 457.415 4.612 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(F)cc1 95678792 KXTDYBDROYGOSG-DKGMKSHISA-N 490.619 4.983 0 1 JJAF CN[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 169329381 QWOCVXADIIBKOU-GMQQYTKMSA-N 472.585 4.692 0 1 JJAF Oc1ccc([C@@H](O)[C@H]2c3cc(O)cc(O)c3[C@@H](c3ccc(O)cc3)[C@@H]2c2cc(O)cc(O)c2)cc1 199529732 PRITZUOAMIVROM-DNZWLJDLSA-N 472.493 4.667 0 1 JJAF COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cc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c1ccccc1-c1nc2cccc(C(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586949802 AUEZKMABRPYNMY-UHFFFAOYSA-N 475.448 4.821 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C)c(Br)cc2[nH]1 586979469 CXFVMJFJQMSJAD-UHFFFAOYSA-N 454.118 4.796 0 1 JJAF O=Cc1cc(Br)cc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 586982299 JVXOKKHHZWLCGV-UHFFFAOYSA-N 459.923 4.725 0 1 JJAF CC(=O)N[C@@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586986025 UMZUYDFSTZOGKU-LBPRGKRZSA-N 472.568 4.556 0 1 JJAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Cl)cc(Br)c2[nH]1 587000197 NIJQKPKTNFBAEY-UHFFFAOYSA-N 485.563 4.709 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3[nH]c(O)nc(NCc4ccccc4)c-3n1)N2 587031406 NPAKLMFBAMABSV-LERPTODRSA-N 493.618 4.749 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1 587138742 SWYVSSTYALZYFU-UHFFFAOYSA-N 485.512 4.904 0 1 JJAF COc1ccc([C@H]2Oc3ccc(C)cc3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1OC 587407243 BFHBZXGXVVJNJS-KAYWLYCHSA-N 459.498 4.623 0 1 JJAF Nc1sc2c(c1[C@]1(c3cccnc3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2 587618084 MNQNXQLPAXWOAA-NVQXNPDNSA-N 456.523 4.825 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(C(F)(F)F)cc12 587718477 ZGQSSZWDZDNSII-CFMSYZGJSA-N 485.275 4.803 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccncc2)(c2c(N)sc3c2CCC3)N1 587854026 BBIDRJYUDDDAPM-AMXDTQDGSA-N 458.400 4.942 0 1 JJAF CCCOc1ccc([C@]2(CCC(=O)OCC)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962643285 QJEWLWNLLRKGPD-FQLXRVMXSA-N 490.600 4.709 0 1 JJAF CCOC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)C[C@@]12NCCc1cccc(-c3ccccc3)c12 962666426 JQBCYNPDKBDKFG-IZLXSDGUSA-N 464.606 4.905 0 1 JJAF CCN(CC)C(=O)c1ccc(Br)cc1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962710100 KXCISKYVLBGWMT-MOPGFXCFSA-N 483.328 4.666 0 1 JJAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccccc1C=O 962974995 XDYQQUWWYAOWGP-NTKDMRAZSA-N 487.886 4.707 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12c1ccccc1C(=O)[C@@H]2c1ccccc1 963136497 FTOOGQJKMBJQRF-CUVVAGTFSA-N 476.554 4.613 0 1 JJAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CC[C@H]2CCCC[C@@H]2C1 1772634431 BAKMTPXQGKHFTQ-IEBWSBKVSA-N 456.537 4.802 0 1 JJAF COCC(=O)N1CCC(n2cc(-c3ccc4nc(C)[nH]c(=N[C@H](C)c5cccc(C)c5)c4c3)cn2)CC1 1857570201 QYCJYAAOSDNVOG-HXUWFJFHSA-N 498.631 4.515 0 1 JJAF Cc1cnc2[nH]cnc2c1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F 1857653393 YRBKYXALWNAECE-UHFFFAOYSA-N 473.439 4.740 0 1 JJAF CCOC(=O)c1c[nH]c2ccc(-c3cc(C)c(O)c(C)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911579013 FJJJPPATPVVYKT-XUTJKUGGSA-N 476.621 4.750 0 1 JJAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NCc3ccco3)c3nc(-c4ccccc4)sc3C[C@@H]12 2356315242 HKFRBSARUKTRHK-FHUWYTBFSA-N 480.630 4.525 0 1 JJAF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5CC(=O)[C@@]4(OC2=O)[C@H]13 2356714770 JFHBSJAGBQCWDN-WHYRHUETSA-N 486.693 4.914 0 1 JJAF O=C(OCc1cn([C@H]2CN(CC3CCCCC3)[C@@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 61923685 UATNOEAMBKKVFN-PVHODMMVSA-N 474.605 4.564 0 3 JJAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc(C(F)(F)F)cc2)cc1 205210935 MBQJICMVHPVNJZ-UHFFFAOYSA-N 475.488 4.839 0 3 JJAF Cc1ccc([C@H]2CN3C(=O)CN(CCc4ccccc4F)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2136510 NRZUUQSUZFRNEE-WVXBCFDCSA-N 481.571 4.890 0 1 JJAF biogenic CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OCC)c2)c1 4053909 PSNVCPLZDWMBIL-IAPPQJPRSA-N 488.584 4.943 0 1 JJAF COc1ccc(-c2cn3nc(N4CCC[C@H](C(=O)Nc5ccc(C)c(C)c5)C4)sc3n2)cc1 8591086 FRQHSIJJUHPNDJ-IBGZPJMESA-N 461.591 4.938 0 1 JJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccc(C)nc3)CCCC2)C(=O)O)cc1 13445307 GZMUQYDHCNSVFL-DEOSSOPVSA-N 458.558 4.690 0 1 JJAF N=C(N)c1cccc(Cn2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc3c(O)cccc32)c1 13474331 FNSOMJZQVMFVKY-UHFFFAOYSA-N 456.590 4.625 0 1 JJAF CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 13529099 XCFPLLCIHJYTAQ-IAPPQJPRSA-N 478.608 4.708 0 1 JJAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@@H](C)C(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O 13678692 IJWAXAZVNVPWBR-KRWDZBQOSA-N 492.551 4.523 0 1 JJAF CSc1ccc([C@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 13741982 DFJHHZAILUSFCZ-XMMPIXPASA-N 481.643 4.888 0 1 JJAF CN1CCN([C@@H](CN2CCN(CCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1 28646099 BIJCCQFBBNTKIO-PMERELPUSA-N 474.668 4.518 0 1 JJAF C[C@H](Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 35850621 VHPWHKHEMDSMHE-ZDUSSCGKSA-N 481.355 4.655 0 1 JJAF Cc1cccc2c3c([nH]c12)C1(CCN(CCc2ccccc2)CC1)N[C@H](C(=O)NCc1ccccc1)C3 45201075 JNCRAEASMCWGBC-NDEPHWFRSA-N 492.667 4.841 0 1 JJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 45300307 VVWLAKBBKZTSCG-DWACAAAGSA-N 475.552 4.658 0 1 JJAF COc1c(C)cnc(C[S@@](=O)c2nc3cc(NC(C)=O)c(Oc4ccccc4)cc3[nH]2)c1C 72174412 XSNGKQWVCTUBPX-XIFFEERXSA-N 464.547 4.642 0 1 JJAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 82173667 CXSUNVHGYLHRCL-AOYPEHQESA-N 493.648 4.573 0 1 JJAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)Cc3ccccc3)cc2C1 84724751 ZZIDULBKETWXKH-QHCPKHFHSA-N 455.963 4.822 0 1 JJAF Cc1cnc(Nc2ccc(Cl)cc2Cl)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 89469423 DYIKDBSZTWESGD-OAQYLSRUSA-N 482.371 4.871 0 1 JJAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2[C@@H]1C[C@@H]3F 95584302 ZXMRGATUZMUIQI-UPVQGACJSA-N 457.480 4.807 0 1 JJAF COCCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCC1 96172596 KPIGFHALKRTEKS-UHFFFAOYSA-N 475.611 4.630 0 1 JJAF CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(CC1CC1)[C@H]2C5 100578297 OMUSJJBIQWMCAN-FWDASRDPSA-N 456.586 4.791 0 1 JJAF 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4.613 0 1 JJAF CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc(N)c(OC2Cc3ccccc3C2)c1 299852388 RBPNOLAYSUFTJM-UHFFFAOYSA-N 460.530 4.800 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@H]4[C@H]4CCCCN4C)cc2OCC3)n(C(C)C)n1 473197832 GJMLYTYJDSCMCR-RPWUZVMVSA-N 475.641 4.543 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(OCC(C)C)c(Br)cc2[nH]1)C(C)C 586933637 URVCCWFQBOVMLN-GOSISDBHSA-N 460.438 4.777 0 1 JJAF COc1cc(Br)c([C@H](N)c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1OC 586975339 NBOSQLNOBXNWAO-NRFANRHFSA-N 468.351 4.970 0 1 JJAF CN(C)/C=C1/C[C@@H](NC(=O)OC(C)(C)C)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586987647 PNOYVQDKJWCDPA-YARYAAFXSA-N 471.557 4.894 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Br)cc(F)c2[nH]1)c1ccc(F)cc1 587170216 PEMWOLFJXYXHFU-GOSISDBHSA-N 478.318 4.672 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(I)cccc2[nH]1 587181667 YWJRTKARNYRYRG-QMMMGPOBSA-N 492.102 4.607 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329830 MDXRULWELNEURF-NZQKXSOJSA-N 462.445 4.802 0 1 JJAF 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587737822 HOOQVQJLNFSOLL-VPTHRUTESA-N 462.100 4.522 0 1 JJAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587751809 ZBJBKVLTFJDRTB-LKBUQDJMSA-N 459.400 4.658 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)/C=C1\NC(=O)c2c(sc(C)c2C)N1 587866878 LQOLWHKLWUCIKR-MHWRWJLKSA-N 476.480 4.983 0 1 JJAF COC(=O)c1ccc(-n2c(OC(C)(C)C)cc(Cc3ccccc3)c2O)c(O[C@H]2CCOC2)c1 587924572 DDGCGXAADIUXLQ-NRFANRHFSA-N 465.546 4.905 0 1 JJAF Cc1ccccc1[C@]1(c2cccc(C3OCCO3)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962761169 GVFXJOIINBMZBG-OZXSUGGESA-N 467.487 4.978 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177395 ILUCOHTZHRGDCH-MBSDFSHPSA-N 475.850 4.948 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@]2(C(C)(C)C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963222073 KENKTWVSXXCERH-AMGIVPHBSA-N 467.610 4.722 0 1 JJAF CN1CCc2c(Br)cccc2[C@@H]1[C@H](CNC(=O)OC(C)(C)C)CC1CCOCC1 963282846 YSOXQRLOAHFDKN-UWJYYQICSA-N 467.448 4.936 0 1 JJAF NC1=C[C@@]2(C[C@H](c3ccccc3)C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963415324 LMAKTKLCMIDWTG-HCIBPXQFSA-N 477.564 4.935 0 1 JJAF CCOC(=O)c1ccc([C@@]2(CCc3ccc(C)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963508599 KPIROPRQKWNMAV-PWUYWRBVSA-N 473.569 4.661 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(c2cccnc2)CC1 1772575327 SPIRMFMMMOFAFD-UHFFFAOYSA-N 479.462 4.798 0 1 JJAF Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(O)cc2)nc2nc3ccccc3n12 1857578463 CRYTULJQQCSUII-UHFFFAOYSA-N 484.523 4.997 0 1 JJAF Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(Oc4ncnc5ccsc45)c(F)c3)n2)cc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c2ccccc2)c2ccccc2)C(=O)N1Cc1ccccc1 61923476 MSFANJXPMKIXJQ-SANMLTNESA-N 495.623 4.693 0 3 JJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208364 ZYAGHAFPUISIBN-LILQGFIGSA-N 453.341 4.748 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215776 IMBWUWCETDKKEU-FYXRHKGBSA-N 483.447 4.995 0 1 JJAF O=C(Nc1ccc(CCCc2nnn[nH]2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 13804896 GIQFEZVSDARBCM-UHFFFAOYSA-N 464.529 4.755 0 1 JJAF COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCCN3CCOCC3)c12 13817345 KRAJWPRRKULWHQ-LVPRMVSMSA-N 467.654 4.625 0 1 JJAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCc3ccccc3C2)[C@@H]1c1c[nH]c2ccccc12 20154594 VQMRLPIQDUFUNM-WDYNHAJCSA-N 492.623 4.643 0 1 JJAF COc1ccccc1C(=O)Nc1ccccc1NC(=O)OCC1CCN(c2ccncc2)CC1 28522362 VAUHXNFIXGXZDW-UHFFFAOYSA-N 460.534 4.808 0 1 JJAF COc1ccc([C@H](CC(=O)O)Cc2csc(CCCCNc3cc(N4CCCC4)ccn3)n2)cn1 28568707 WNVOEBNTIMVWEQ-FQEVSTJZSA-N 495.649 4.778 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 34801037 LLOLAUBGIFBYRO-LJQANCHMSA-N 453.533 4.583 0 1 JJAF CC(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(S(C)(=O)=O)cc1 38336115 LSEWGJQXTKGXRV-HSZRJFAPSA-N 476.558 4.504 0 1 JJAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(O)cc2)CC1 40568523 SGUUQNTXTRYMHM-QFIPXVFZSA-N 463.544 4.738 0 1 JJAF CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@@H](C)N(C)C[C@@H]1C 45193673 PCBUCYJGAZFAEG-ZSYDWCBBSA-N 479.452 4.549 0 1 JJAF O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@@H]2CCN(CC3CCCCC3)C2)c1 45202149 VLZCXWCIVHZNGQ-JOCHJYFZSA-N 476.042 4.525 0 1 JJAF O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)C3CCCCC3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 58538128 KRGFMJLAANLGLZ-GSLIJJQTSA-N 469.645 4.534 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 72177208 GENNWWOGAPBUJB-GOSISDBHSA-N 478.496 4.705 0 1 JJAF COc1ccccc1CNc1nc(N2CCN(C3CCCCC3)CC2)nc2cc(OC)c(OC)cc12 82127132 ZHVVPRXKDHSGEU-UHFFFAOYSA-N 491.636 4.722 0 1 JJAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCCCc3ccccc3)ncnc21 82179809 GQSHSHVPXQRPFB-JOCHJYFZSA-N 456.594 4.728 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br 82197524 XJLQCZJWUBNVOI-JUADFYSCSA-N 499.449 4.650 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198387 MEHWWJXANUHFNJ-MOMNZIIGSA-N 478.633 4.934 0 1 JJAF Cc1cc(Cl)cc(C(=O)NC2CCCCC2)c1NC(=O)[C@@H]1CC(c2ccc(F)cc2)=NO1 84704535 KQILLPKFMHRTDU-NRFANRHFSA-N 457.933 4.982 0 1 JJAF COc1c(O)cc2oc(-c3cc(CC=C(C)C)c(O)c(C/C=C(\C)CO)c3)c(OC)c(=O)c2c1O 84711470 NLZAMLFTBXZTJZ-VIZOYTHASA-N 482.529 4.584 0 1 JJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(O)c2)OCc2ccccc2-c2ccccc2C1=O 95678759 WRXJNAGTDQYTEO-UETOGOEVSA-N 488.628 4.549 0 1 JJAF O=C(c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)N1CCN(c2cccc(Cl)c2)CC1 101521081 LVNOBANIXXLSKR-UHFFFAOYSA-N 463.994 4.818 0 1 JJAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146193661 UDDSASVZPKYGBF-CQSZACIVSA-N 499.530 4.988 0 1 JJAF COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)[nH]2)c1 169311891 TZSVEJFGVLNQJA-KWMCUTETSA-N 498.539 4.667 0 1 JJAF Cc1cc(C)nc(NC(=S)N2C[C@H]3CN(c4ncc(C(F)(F)F)cc4Cl)C[C@@H]3C2)c1 198797337 IMIKHHCGVQPNRR-ZIAGYGMSSA-N 455.937 4.531 0 1 JJAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1 206205363 SXKIDXXTWVFMOS-UHFFFAOYSA-N 453.420 4.935 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2cccc(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)c2)cc1 219750593 BSRKURCQGGZQRJ-IBGZPJMESA-N 476.595 4.547 0 1 JJAF biogenic C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC1 299815693 NVQBQWBWTJVBDD-UHFFFAOYSA-N 462.550 4.558 0 1 JJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl 299829618 HSOMIGKQLPWDCK-UHFFFAOYSA-N 473.470 4.857 0 1 JJAF COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12 299859383 XGTMLPBKDAIIPN-UHFFFAOYSA-N 484.917 4.613 0 1 JJAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C[C@@H]2CCCO2)ccn1 299864753 MSQAJMDTOWUMOF-ADYPVZHUSA-N 482.537 4.579 0 1 JJAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4cc(Br)cc(Cl)c4[nH]3)n2)cc1 587112805 NQGWJHMGXXIXBQ-UHFFFAOYSA-N 457.641 4.699 0 1 JJAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587342984 ITOHISARQXGTJP-YRLRHBCXSA-N 473.500 4.786 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348290 NHPAPLZSJYNYCF-NAKRPHOHSA-N 476.500 4.925 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1SCCS(C)(=O)=O)CC2=O 587482250 CPRYAQRSTGTKOS-LJQANCHMSA-N 499.448 4.950 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cn1ccnc1)c1ccccc1Br 587542945 ZHMBLCBGUIDMBJ-ZJSXRUAMSA-N 477.314 4.909 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccc(F)cc2)nc2ncccn12 587573309 VTCLTTVGWHSYBF-NLFFAJNJSA-N 453.429 4.944 0 1 JJAF Cc1ccn2c(Br)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)nc2c1 587678878 DJQQLORGGKYUHD-QLJPJBMISA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587728625 AYSSYMMJTONHSQ-SPSFWMDKSA-N 469.333 4.842 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)N1 587755997 CGUQPMLGJFLWIS-QKKBWIMNSA-N 493.421 4.980 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587790681 HHMVCUOHWCQYIJ-FATZIPQQSA-N 478.358 4.551 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OC)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587810876 YGFGYNJBWYKPOH-JLCFBVMHSA-N 450.348 4.636 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1 587834108 PZLJKSPVRWVNFI-NJDYNZTKSA-N 484.321 4.746 0 1 JJAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1nccs1 653730815 AQINCVNJJDJAMA-QAPCUYQASA-N 494.612 4.650 0 1 JJAF COc1ccc2c(c1)[C@](c1cccc(CN3CCOCC3)c1)(c1ccccc1F)N[C@H]1CC[C@H]21 962996952 PQUWFNXMDZECED-MHZHKKNFSA-N 458.577 4.808 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCOC[C@@H]2OCc2ccccc2)N1C(=O)c1ccccc1 963452565 YEQCCWSBUVYEDX-BRWNIOCJSA-N 496.563 4.521 0 1 JJAF CCOC(=O)CCC[C@]1(c2cccc(CN3CC=CC3)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963607702 KBRKPACFJDUOAS-ONOMSOESSA-N 478.633 4.587 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccccn1)c1ccccc1I 963613274 UWCXPTKAHRCCLU-CMJOXMDJSA-N 486.353 4.530 0 1 JJAF C[C@]1(c2ccc(CS(C)(=O)=O)cc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963830927 FERMKOPLPCADLT-HHHXNRCGSA-N 460.599 4.701 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3c(C(=O)O)ccnc3Cl)nc(Cl)nc21 963930527 ZXRASMFSRKMFFD-GOSISDBHSA-N 499.358 4.665 0 1 JJAF CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(F)c3cc(-c4cccc(Cl)c4)cnc32)cc1F 1772627600 YTMIIQGZMMJFTO-UHFFFAOYSA-N 496.322 4.967 0 1 JJAF COc1c(Cc2cccc(C)c2C)cc(=O)n2c1SC[C@@H]2C(=O)Nc1cc(C)cc(F)c1 1857569695 KVTFNFVGXFENKP-OAQYLSRUSA-N 452.551 4.798 0 1 JJAF O=C(CC1CCC(F)(F)CC1)NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1857636532 ALPRGXUURAQJFP-POMLREGLSA-N 463.657 4.993 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(F)(F)F 1857640585 FBWOONKFJAYLGK-HSZRJFAPSA-N 483.494 4.507 0 1 JJAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1 1857761421 VCKUIQTVATWJTK-UHFFFAOYSA-N 491.479 4.868 0 1 JJAF CC(C)(O)C=CC[C@](C)(O)[C@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356453397 XLMGQIWAQRLJOD-RAGHUMRHSA-N 492.741 4.586 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@@H]3COC(=O)C3)[C@@]21C 2356582330 FKQNDSXQJUBFQW-QAOQRLGQSA-N 470.606 4.768 0 1 JJAF CC1=C[C@H](CN2CCC(CO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356833764 KJRXEOZIJIFSHW-GSLIJJQTSA-N 466.670 4.904 0 1 JJAF COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 773903 RLZSQMHYNDCZNZ-MOPGFXCFSA-N 489.341 4.952 0 1 JJAF CCN(CC)CCC[C@@H](C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964607 AFNZSEVDWZQGKS-LJQANCHMSA-N 487.666 4.987 0 1 JJAF CCCc1c(C(=O)OC)c(OC)cc2cc3c(c(O)c12)C(=O)[C@](C)(CCC(C)=O)C(=O)C3(C)C 15252588 AITWXNHDVPTAIR-MHZLTWQESA-N 468.546 4.712 0 1 JJAF biogenic CCCCCC[C@@H](O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC 26393448 FGGZMWKYWUHDBI-NQQQLTFYSA-N 499.737 4.539 0 1 JJAF CCOc1ccccc1N1CCN(CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1 34801014 IPAWHZUWZPRRKX-UHFFFAOYSA-N 468.601 4.593 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccs3)c3ccccc32)CC1 36089457 FLKZGKHMMRPRAS-UHFFFAOYSA-N 451.983 4.524 0 1 JJAF Nc1nc(O[C@@H](c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 40894701 FSCFHAGDJFDLFG-AVRDEDQJSA-N 498.461 4.623 0 1 JJAF CCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(OC(F)(F)F)cccc23)on1 40899232 IIBQOTZXOBKBKX-UHFFFAOYSA-N 450.291 4.896 0 1 JJAF COc1cc(F)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1 40919012 OCBSRJOAZOWGSW-UHFFFAOYSA-N 456.525 4.673 0 1 JJAF CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@]56C=CC(=O)O[C@H]5O6)C[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 44351325 ZBFLTNCTWZETTJ-LRCVXBMMSA-N 484.633 4.943 0 1 JJAF Cc1ccncc1NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O 45348057 RXEGFAKFIYJRJK-UHFFFAOYSA-N 480.355 4.830 0 1 JJAF O=c1c2ccccc2c(Cc2nnc(-c3ccc(Cl)cc3)o2)nn1Cc1cnc(Cl)s1 64447588 XPZLLGYIWSIAEE-UHFFFAOYSA-N 470.341 4.849 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccc(F)cc1)[C@@H](C)CO2 95686990 OQXAWXFTCVHZEP-CUVVAGTFSA-N 499.627 4.571 0 1 JJAF COc1ccc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C 101087400 UWMHHITWNTYEOM-MUUNZHRXSA-N 490.604 4.921 0 1 JJAF CCCc1cc(CCC)nc(NC(=O)NS(=O)(=O)[C@@H]2CCCCCCCCCCC2=O)n1 103169440 AFQFYGQKPPNEKG-OAQYLSRUSA-N 466.648 4.685 0 1 JJAF CCCc1ncc(Cc2ccc3cccc(OCCNC(C)=O)c3n2)c2cc(OC)c(OC)cc12 148613451 ZZWUAXDJSLWGSA-UHFFFAOYSA-N 473.573 4.858 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)s1 169695820 BZCSSUZSKULUBX-CLJLJLNGSA-N 491.609 4.983 0 1 JJAF O=C(O)[C@@H](OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F 205122250 BRTVBIDERPRIRK-GOSISDBHSA-N 491.293 4.853 0 1 JJAF CCCn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(CC)n5)nc3-4)c2)cn1 224958459 DEOQOEQPXFZCOT-UHFFFAOYSA-N 493.619 4.800 0 1 JJAF O=C1OCC2=C1[C@]1(C(=O)N(Cc3ccccc3)c3ccc(Cl)cc31)c1c(-c3ccccc3)n[nH]c1N2 299870961 XHOHAXIHFCJOFK-NDEPHWFRSA-N 494.938 4.799 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299883850 SBWWMHKJWOBLPS-CWDLOFLHSA-N 478.976 4.550 0 1 JJAF O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCCC2)c1c(F)cccc1F 473091507 ZEDIXGFJOFQOAK-UHFFFAOYSA-N 460.477 4.888 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@@H](C)O1 586967758 DDRVTLWKBVFSQR-BETUJISGSA-N 474.512 4.826 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(OCCN(C)C)cc3[nH]2)c1 587050215 WJCWCSBRBIUPHH-ZHACJKMWSA-N 469.973 4.547 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3nc(Cl)c[nH]c-3n2)[C@@H]1c1cccc(Cl)c1Cl 587054457 FYWYZIFDUCKHBV-HNNXBMFYSA-N 464.740 4.830 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240070 QQUXCWQTUSPJRS-QTPGKHNVSA-N 450.377 4.880 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)(c1ccc(OC)cc1Br)CC2=O 587455818 GOGPIAPYQLDUFR-QFIPXVFZSA-N 463.324 4.540 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Br)c(O)nc1/C=C\N(C)C)CC2=O 587457818 NTDDQNCXESTHJL-MZMPXXGTSA-N 461.356 4.621 0 1 JJAF C[C@@]1(c2c[nH]c3ccc(Br)cc3c2=N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547756 RLOBVTSMGJZBRK-RDPSFJRHSA-N 477.314 4.992 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)ccc1I 587569081 KFCLBFCNTYCQLY-YLJYHZDGSA-N 462.214 4.839 0 1 JJAF CCOC(=O)[C@@]1(c2c(C)nn(-c3ccccc3)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579266 CZUNQKKKWNBNQW-CUBQBAPOSA-N 484.508 4.615 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587679293 MVNWGXHYXLLHQV-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587703515 QPYFSIOCTLBCJE-LAJNKCICSA-N 468.750 4.807 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(I)n[nH]c3c2)N1 587732101 KTVFVOAIMABZAH-PWJLMRLQSA-N 486.126 4.693 0 1 JJAF CCOC(=O)CCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587795706 RIIREIWBZNBQNH-FPTDNZKUSA-N 450.348 4.718 0 1 JJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587796280 STMVYJWQLLDQPJ-JRQSSSKMSA-N 450.348 4.932 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807214 LWVIBZUBWASALP-RCDICMHDSA-N 450.348 4.555 0 1 JJAF CCCCCC[C@@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@@]12c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962642163 YQAHOJUMCYCHRY-XCIGCYOISA-N 480.653 4.684 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3c(F)ccc(Cl)c3Br)N12 962658587 DKHVLBRCKHSXAP-WIYYLYMNSA-N 463.734 4.978 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2cccc(OC(F)F)c2)c2ccsc2CCN1Cc1ccco1 962704977 INWLXCIYEGERLS-HSZRJFAPSA-N 461.486 4.642 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1ncc(Cl)s1)N2C(=O)OC(C)(C)C 962716493 ZDGJOQZRTGUMTQ-HRAATJIYSA-N 452.935 4.676 0 1 JJAF CCc1cc2c(cc1O)OC(C)=C(Oc1ccccc1F)[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962909087 KMPHARSWOCVPFY-CCLHPLFOSA-N 479.479 4.778 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)CC1 962927970 QJCIYPNTKJMIKX-WNCULLNHSA-N 482.577 4.646 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(OC)c(C)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970321 RTULWVKRPSRVFB-MHECFPHRSA-N 481.923 4.511 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCCCCC(=O)O)c1ccccc1 963136325 FEGIXSTXDQYXDS-MHECFPHRSA-N 474.579 4.668 0 1 JJAF Cc1ccc(C(=O)OC2=C[C@]3(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c3cnc3ccccc23)cc1 963230942 RDUFDGJFCPELKO-UFHPHHKVSA-N 456.542 4.898 0 1 JJAF Cc1cccc2c([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cn(C(=O)OC(C)(C)C)c12 963239643 XWNIGLDWQPWGQE-DHIUTWEWSA-N 457.530 4.969 0 1 JJAF COc1cc(CN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 1772577933 TWJHARJINSWCDD-UHFFFAOYSA-N 476.002 4.575 0 1 JJAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)nn21 1772619843 IADKTLRGSWIUHC-XMMPIXPASA-N 493.567 4.758 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl 1857534758 ZFOGBYMRESENDX-CJNGLKHVSA-N 487.309 4.881 0 1 JJAF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@@H](CO)C[C@@H](O)[C@@H](O)C(C)(C)O)CC[C@]4(C)C3=CC[C@H]12 2356563268 VFAVAJMDEDOYNT-GBEDIVSCSA-N 490.725 4.652 0 1 JJAF CCCCn1nnnc1[C@@H](CCc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1 72124320 LVWQGHAGKDZNET-XMMPIXPASA-N 459.598 4.540 0 3 JJAF CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccccc1 95570403 MFLCNGWDYHMXRN-VWLOTQADSA-N 479.665 4.798 0 3 JJAF COc1cc(NC(=O)c2csc([C@H](O)c3ccc(C(C)(C)C)cc3)n2)cc(OC)c1OC 206019460 HQBQEUJTGWOURD-HXUWFJFHSA-N 456.564 4.800 0 3 JJAF O=C1O[C@]2(C3=C[C](Br)C(O)=C=C3Oc3cc(O)c(Br)cc32)c2ccccc21 328577259 QYLVTQWKDUPFLX-HXUWFJFHSA-N 489.095 4.753 0 3 JJAF in-vitro COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccsc2)c1OC 772411 HOLLMPSRKDILFT-NFBKMPQASA-N 470.978 4.869 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206067 ISYHFJDGPRECQI-IRLDBZIGSA-N 464.368 4.826 0 1 JJAF Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 12078526 VIGUFLKVQWPGMX-IBGZPJMESA-N 472.570 4.599 0 1 JJAF CNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1 13673650 QNZSSHZYZBZUPX-UHFFFAOYSA-N 460.563 4.572 0 1 JJAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429840 ACILQDYRXNKOGV-APWZRJJASA-N 454.448 4.673 0 1 JJAF biogenic CCC[C@@H](Oc1cc(C)ccc1Cl)[C@@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28355895 AZPDSENEWXRPQS-XZOQPEGZSA-N 458.002 4.537 0 1 JJAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2NCC[C@@H]2c2ccc(Cl)cc2Cl)CC1 29041013 DMNMGAOYTCAYCS-YFXJRYMSSA-N 493.454 4.583 0 1 JJAF Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2cc(Cl)ccc23)cc1C 49034071 IZMMMRBEVUIKOD-UHFFFAOYSA-N 457.987 4.839 0 1 JJAF COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4)c3n2)cc(OC)c1OC 49071475 WLUISUFZNRYUDB-UHFFFAOYSA-N 471.557 4.822 0 1 JJAF O=C(c1nnc(-c2ccccc2)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1 64527227 MNTQBGCJGXDDAB-DEOSSOPVSA-N 450.542 4.945 0 1 JJAF COc1ccc(CCNc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1OC 73166243 NTEAWPVEFUUGMH-UHFFFAOYSA-O 485.560 4.760 0 1 JJAF O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1 95581663 TWHCXLRVWPBWEH-UHFFFAOYSA-N 450.904 4.919 0 1 JJAF NC(=O)c1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccccc1 95581848 PDPMEPWPVGASDH-UHFFFAOYSA-N 451.529 4.502 0 1 JJAF COC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 95596537 GQAYYDKEDCYYMN-HNNXBMFYSA-N 470.472 4.509 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3C)cc2)cc1N1C[C@H](C)N[C@H](C)C1 95598589 QRYRHUGCEBFNDU-BGYRXZFFSA-N 465.619 4.658 0 1 JJAF COc1ccc(NC(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)cc1 95877539 YKNSHWDEPGYYEI-DNRSQYFGSA-N 461.537 4.907 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(CSC2)C1 96937347 NSFLGLQMAVHDHV-UHFFFAOYSA-N 474.989 4.992 0 1 JJAF CN1Cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2N(C)C1=O 144427129 ZPTWPKNUXRERIY-QGZVFWFLSA-N 464.900 4.665 0 1 JJAF O=c1[nH]c2nccc(Oc3ccc(Nc4nccc5ccn(-c6ccc(F)cc6)c(=O)c45)cc3F)c2[nH]1 148085644 ISFRJIGXAXFNBU-UHFFFAOYSA-N 498.449 4.764 0 1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H](C(=O)O)[C@@H]1C(=O)O 169325563 JMEMBXFRHGMSIN-CJRSTVEYSA-N 492.959 4.732 0 1 JJAF COc1cccc([C@H]2[C@H](C)C[C@H]3CC(=O)N4[C@@H](CC(=O)N32)C[C@@H](C)[C@@H]4c2cccc(OC)c2)c1 169354830 JQAJBUSUMXSRCA-PLJGSRDDSA-N 462.590 4.754 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Br)cc2)no1 169690240 FDGSEFGKZDCADF-WOJBJXKFSA-N 479.286 4.648 0 1 JJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cccc(CCO)c4)ccn23)c1 169704629 XQNAACXFYIJAFA-UHFFFAOYSA-N 454.452 4.887 0 1 JJAF Cc1c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c(CC(C)C)nn1C 199941763 XBOQBUQCZQWJPQ-UHFFFAOYSA-N 455.205 4.797 0 1 JJAF NC1=N[C@@](c2cc(N[C@H](c3ccc(Cl)cn3)C(F)(F)F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 225700148 PVBRUYSYBPCAJO-WMNQNFFBSA-N 464.797 4.783 0 1 JJAF C[Si](C)(C)CCOC(=O)[C@@H]1[C@@H](C(=O)OCc2cccc(F)c2)[C@H]2C(=O)C[C@H]1c1ccc(O)cc12 299809121 HARHJEIXHQYICQ-IGABQKFOSA-N 484.596 4.542 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(C(F)(F)F)cnc3[nH]1)C(=O)OC2 586915216 IRWCFRBSCXRYDH-WCIBSUBMSA-N 461.440 4.791 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 586937694 MLWYAPDJOWITFZ-ZDUSSCGKSA-N 478.199 4.703 0 1 JJAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c(O)nc(S)nc3[nH]2)cc1 586963380 MFGBBFOTPMMOBF-HNNXBMFYSA-N 491.639 4.634 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(CCNc3ccc(Br)cc3)nc2c1 586996709 XZMYNPXGYPOKFB-UHFFFAOYSA-N 453.134 4.529 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2c(Cl)c(Br)cnc2[nH]1 587002793 NUBOOQFJLYGTBE-NSHDSACASA-N 469.568 4.860 0 1 JJAF O=c1c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc(Br)cn1Cc1ccccc1 587007216 WUQBWTMYMVGASK-UHFFFAOYSA-N 452.205 4.759 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4c(F)c(F)c(S)c(F)c4F)[nH]c3c2)cc1 587134902 QRLQTAIPCCBBER-UHFFFAOYSA-N 483.468 4.884 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c(Cl)ccnc2[nH]1)OCc1ccccc1 587202379 DICLFIPXPVXEIL-IBGZPJMESA-N 464.909 4.712 0 1 JJAF COC(=O)c1ccccc1Sc1c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C(F)(F)F)nn1C 587382569 NDTCGNUGOBKXPW-INIZCTEOSA-N 491.491 4.974 0 1 JJAF CCOC(=O)C[C@]1([C@H]2CCCN2C(=O)OC(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587518555 LCGLVPGAZCRHFZ-RLWLMLJZSA-N 457.567 4.622 0 1 JJAF COC(=O)[C@]1(c2c(Cl)ccc(F)c2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556993 PTBNGSHZDJDFHB-HTAPYJJXSA-N 463.244 4.868 0 1 JJAF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(=O)N(C)C 587693214 MOWORNHMFIQQQO-XUSGNXJCSA-N 499.808 4.731 0 1 JJAF COC(=O)[C@@]1(c2c(Cl)ccc(F)c2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587720247 NBGBTGQBLCVKHM-DCXZOGHSSA-N 465.121 4.985 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cn(CC(=O)O)c3ccccc23)(C2CC2)N1 587756027 JEDWHBZZKUADBB-NPMABZOXSA-N 457.343 4.815 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn2cc(Br)ccc2n1 587862025 YYVSBROJJDPUDU-UHFFFAOYSA-N 465.229 4.676 0 1 JJAF COc1ccc2c(c1)[C@@](c1ccc(F)cc1)([C@H]1CN(C(=O)OC(C)(C)C)CC1=O)N(C(C)C)CC2 962090370 KXFFANJJPPNZGV-CUBQBAPOSA-N 482.596 4.780 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccccc1OC)(c1ccccc1OC(C)=O)N(C)[C@@H](C)C2 962645449 ZRLLRHFSHVHWIW-XDBZFTIUSA-N 461.558 4.806 0 1 JJAF Cc1ccc(C)c(-n2ncc([C@]3(C)N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)c2C)c1 962695927 CXKPFIGZWYNWKF-NFBKMPQASA-N 461.459 4.818 0 1 JJAF COc1ccc(OC)c([C@@]2(c3ccc(Cl)nc3)NCCc3cnc4c(OC)cccc4c32)c1 963030968 GNIQIMAZJWPEMS-AREMUKBSSA-N 461.949 4.747 0 1 JJAF CC(C)c1ncc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c(N)n1 963032695 XJRYMDLUOYOBMZ-IRLDBZIGSA-N 489.963 4.558 0 1 JJAF COc1cccc([C@]2(c3ccc(CN4CCC4)cc3)NCCc3cc4cccc(OC)c4nc32)c1 963062205 XIBRJXIIKPTXMK-PMERELPUSA-N 465.597 4.895 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(CCCC[C@H]1N1CCCCCC1)N(C(=O)c1ccccc1N)CC2 963141566 OPBSNQSANHIGHR-IRPSRAIASA-N 477.649 4.998 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](Cc2ccccn2)(c2ccsc2)N1 963176341 HOALUPWQTVPSDF-AZUAARDMSA-N 452.885 4.901 0 1 JJAF CC(C)(C)OC(=O)n1cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963415303 LFJDQAJWOQECHL-LADGPHEKSA-N 485.540 4.994 0 1 JJAF COc1cccc(CC[C@@]2(c3cc(F)cc(Cl)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963474529 VRVBWKCHFBNVNK-OZXSUGGESA-N 469.940 4.977 0 1 JJAF Cc1cccc2c1[C@]1(C3CCN(CC3)[C@H]1Cc1cccnc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840847 CUHWBEUHVRIFII-UAABGXCFSA-N 491.632 4.559 0 1 JJAF C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1O[C@H]1CCOC1 1857652647 NVVVBYLPMCOMTD-SFHVURJKSA-N 497.555 4.835 0 1 JJAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@H]4C)CC3)s2)cn1 1857748150 KAUPFNDRYSGICT-WZONZLPQSA-N 493.681 4.556 0 1 JJAF COc1cc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O 2356769618 JVZRELZUOSHMKG-LEWJYISDSA-N 474.594 4.504 0 1 JJAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763296 PNMQVTTYXJYLME-AREMUKBSSA-N 494.607 4.916 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 775705 GWMDVIJCLHMEED-WFASDCNBSA-N 483.403 4.556 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)c1 4036622 ZIUDVWSOJUPPQH-VPUSJEBWSA-N 457.574 4.820 0 1 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208385 YUGIEWVPDZQRAO-MJRZITLZSA-N 453.341 4.748 0 1 JJAF COCC(=O)Nc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc2nc(-c3ccccc3)n(C)c12 11786584 UWJFTPOOWVORNB-UHFFFAOYSA-N 493.567 4.505 0 1 JJAF CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1 13583792 OCDJTTHHOWHLLD-IBGZPJMESA-N 454.571 4.840 0 1 JJAF Oc1ccc(CCc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2O)[C@H]3c2cc(O)cc(O)c2)cc1 15262233 ILEDQUFAIVUAIX-XTEPFMGCSA-N 472.493 4.971 0 1 JJAF biogenic CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 29038713 MNZMPCHHDZNYHL-AYPBNUJASA-N 483.443 4.784 0 1 JJAF COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC 29064350 DFMNNXQUFBLCJT-UHFFFAOYSA-N 476.573 4.574 0 1 JJAF CCc1c(NCc2ccc(F)cc2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F 29131958 CJACECOSCQHMQC-UHFFFAOYSA-N 453.461 4.880 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181240 SENNGNAPUMAQTE-UHFFFAOYSA-N 466.998 4.833 0 1 JJAF Cc1ccc([C@H]2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1 95553931 CRXFOCCUNRRJNW-GVHZNGPGSA-N 454.570 4.990 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)cc1 95874886 JUKYTNXJPZJGSM-YIKNKFAXSA-N 490.669 4.584 0 1 JJAF CCOc1cc(/C=C2\OC(=O)C(Br)=C2Br)ccc1OCc1ccccn1 103231883 CHJVOYRHJNNIMW-YBEGLDIGSA-N 481.140 4.958 0 1 JJAF O=C(Nc1ccc(-c2ccccc2)cc1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724951 MWSVIANMAWNJMD-RPWUZVMVSA-N 466.541 4.799 0 1 JJAF COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2cnoc2-3)cc1N 203387935 MNXCNJAMZLPOFR-UHFFFAOYSA-N 461.518 4.574 0 1 JJAF COc1ccnc(-c2nnc3n2C[C@H]2CCC[C@@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)c1 215984751 SDWUWEKAOFIYDK-PXAZEXFGSA-N 477.874 4.771 0 1 JJAF C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 223542835 VKZHKVACVAYUIC-SJCJKPOMSA-N 483.224 4.800 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@@]56CCc5ccccc56)[nH]c4c3)cc2)CC1 586889341 MQNWIPDOKQMKIH-MXBOTTGLSA-N 491.639 4.934 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C[C@H]2CCCC[C@@H]21 586958815 IRISDADOMUBZLI-BVGQSLNGSA-N 461.490 4.579 0 1 JJAF Oc1nc2cc3nc(CSc4nnc(-c5ccc(Cl)cc5)n4Cc4ccco4)[nH]c3cc2[nH]1 586965303 IGGZXZXAYUUPER-UHFFFAOYSA-N 477.937 4.990 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(F)cc(Br)c2[nH]1 587000871 MHCWXTGANOVGNU-ZDUSSCGKSA-N 452.125 4.951 0 1 JJAF CCOC(=O)[C@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@H](C(=O)C(F)(F)F)C1 587104251 QQVLGQWBIDRMGE-YVEFUNNKSA-N 453.416 4.787 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(Br)cncc4[nH]3)cc2)c1C(F)(F)F 587115064 LUXPNHOLWQKYMM-UHFFFAOYSA-N 480.244 4.769 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cccc(Br)c32)[C@@H]1c1ccc(F)cc1 587323981 OKMRAJLXAUJJRW-GCJKJVERSA-N 454.251 4.500 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331145 OYUWHANKNHCFEZ-JYFHCDHNSA-N 482.891 4.961 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349462 PVNDDTOPIJWDDK-SQHAQQRYSA-N 462.473 4.616 0 1 JJAF 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4.995 0 1 JJAF COc1ccc2c(c1)[C@](c1ccccc1)([C@H](C)N1C(=O)c3ccccc3C1=O)N(C(C)C)CC2 962095699 WDQDUILTEFCIHV-AFJIDDCJSA-N 454.570 4.890 0 1 JJAF COc1ccc2c(c1OC)[C@](c1cccc(CN3CCC4(CC3)OCCO4)c1)(C1CC1)N(C)[C@H](C)C2 962618250 BWUXHEVGLFXNSQ-IIMAJNMQSA-N 492.660 4.573 0 1 JJAF Cc1ccc([C@]23C[C@]4(N[C@@H](C(=O)C(F)(F)F)Cc5ccccc54)C(=O)N2c2ccccc2N3)cc1 962764281 LCOIQPXCXMZBBF-QGDZQMKYSA-N 477.486 4.551 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@H]3c1c(-c2ccc3c(c2)OCO3)nc2sccn12 963060001 VZWGTHGQEOPZEF-HSZRJFAPSA-N 456.527 4.583 0 1 JJAF C[C@]12CC[C@@H]3[C@H]4CC[C@]5(C=C4CC[C@H]3[C@@H]1CC[C@@H]2O)N[C@H](C(=O)O)Cc1c5cnc2ccccc12 963228898 OPXQDUQWMRFLOY-SSVNKENESA-N 472.629 4.963 0 1 JJAF O=C(NC1CC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2cccc(O)c2)n1 1772573337 ZNMIXDLLNHQYLH-UHFFFAOYSA-N 491.910 4.577 0 1 JJAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCN)c3)cc2NC(=N)C1 1772627183 QKPZDKQWNSDNAR-UHFFFAOYSA-N 461.610 4.655 0 1 JJAF CC(C)(C)c1nn2c(=O)cc(-c3cccc(S(C)(=O)=O)c3)[nH]c2c1-c1ccc(Cl)cc1 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488.621 4.885 0 1 JJAF CC=C(C)C(=O)O[C@]1(C)CCC[C@@H](c2ccc(=N)[nH]c2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356744236 NSLGRCVBXGEWIB-BAURHKQJSA-N 460.530 4.510 0 1 JJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CC(C(=O)O)=C(C)[C@]2(C)CC[C@H]1C 2356818022 DPTWTOSQTBYUNI-MQZIHTSUSA-N 453.631 4.863 0 1 JJAF CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1 6577117 PAJWTFQORIDJTL-UHFFFAOYSA-N 493.652 4.895 0 3 JJAF COc1cc(/C=C2\C(=O)N(c3ccccc3Cl)[C@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861035 DEOBMPMMJDKEFH-DIXABZHVSA-N 499.972 4.867 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4310291 JSNOHPXTYDLZRN-QRKMNUTDSA-N 451.325 4.644 0 1 JJAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12 13492666 QCJZXZBQQQGNOA-UHFFFAOYSA-N 457.405 4.874 0 1 JJAF COc1ccc(CCC(=O)N[C@@H](CN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1 27564437 QEDDIZFDHGNGLK-JKJMAWGESA-N 452.639 4.774 0 1 JJAF CCOc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 27709108 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494.705 4.716 0 1 JJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccc(Cl)c2)C1=O 96273489 NNMHNYZLKYCVJY-WXTAPIANSA-N 462.933 4.678 0 1 JJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 96308841 VVWLAKBBKZTSCG-RBISFHTESA-N 475.552 4.658 0 1 JJAF COC(=O)c1ccc(CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(OC)cc2)o1 100705631 FSIQEDKKFATRSX-UHFFFAOYSA-N 461.499 4.911 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@]3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12 101413613 XAUCDVVKKLLZOA-LOSJGSFVSA-N 486.490 4.803 0 1 JJAF COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CCN(C)C1 114821366 UJTDMNARLIOVGT-ZDUSSCGKSA-N 463.763 4.881 0 1 JJAF CN1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c3ccc(Cl)c4F)cc2NC1=O 144336407 FLKXJSSRRLOTIO-MRXNPFEDSA-N 468.863 4.780 0 1 JJAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)ccc1O 169311663 BABRIZHGCNGCJH-UHFFFAOYSA-N 451.331 4.776 0 1 JJAF CCCOc1cccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 169690245 IZAMKVFUYSVPPR-PKTZIBPZSA-N 458.470 4.674 0 1 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COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)cc1 587535680 MZKGYPXQYGLUFR-LITSAYRRSA-N 486.520 4.852 0 1 JJAF C[C@@]1(CC(=O)Nc2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540093 KIOKELQBAAFOHG-REWPJTCUSA-N 468.303 4.904 0 1 JJAF C[C@]1(CN2C(=O)c3ccccc3N/C2=C\Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547549 UFNFGKQALYINQW-ZLECAZLCSA-N 462.889 4.718 0 1 JJAF O=C(O)CC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548754 VNVCXYJFYGTLCW-NFBKMPQASA-N 469.287 4.877 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1 587579852 ACPWDOHVFJYYDW-OFSOJUDTSA-N 489.483 4.727 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584663 ADEWWRZJOOHGSX-FQRUVTKNSA-N 451.519 4.904 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610355 XJTNYNJNTLYBRJ-SQHAQQRYSA-N 493.581 4.834 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN(C)C)c(Br)c2)N1 587681405 XDGKJZFGBIWGRD-ODXCJYRJSA-N 486.223 4.915 0 1 JJAF COc1ccccc1[C@@]1(CC(=O)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705079 LKYGCQRNWAVRBS-JEOXALJRSA-N 460.265 4.896 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)cccc2I)N1 587740058 VZXCFJZYOZOVNS-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](COC(=O)c2ccccc2N)(c2ccccc2)N1 587750337 SYARKTVVYVYBNZ-MYYSRTQBSA-N 469.354 4.805 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587770580 DEUHBFJQCZLSSS-KOWNGGAHSA-N 453.396 4.985 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)N1 587841572 RFYNDIKVMCMVKC-PRWKNARSSA-N 466.328 4.719 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 587841883 SHJOYXPTTFGRBP-OYHNWAKOSA-N 481.431 4.561 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587858818 UPZFIHQTKKGYMA-SBKAZYGRSA-N 453.377 4.523 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@](c3ccc(Cl)nc3)(c3c(F)c(F)c(F)c(F)c3F)c3cccc1c32 963029230 NAKZMPZHAITEKV-WYVULQQZSA-N 479.836 4.776 0 1 JJAF Cc1ccnc2c1CCN[C@@]2(Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1ccccc1 963064584 ASMSITTXOCGFGN-NDEPHWFRSA-N 464.594 4.918 0 1 JJAF CCOc1ccc([C@]2(c3ccccc3Br)NCCc3c(C(=O)O)cccc32)cc1 963121068 IVYPSDWZLROYBQ-DEOSSOPVSA-N 452.348 4.984 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccccc1OC(F)(F)C(F)F 963151960 SOKRGFMGEBYNSW-JSGCOSHPSA-N 476.448 4.716 0 1 JJAF CC(C)[C@@]1(CC(=O)Nc2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189637 XATXNVZDLWPQOC-HRAATJIYSA-N 454.876 4.838 0 1 JJAF CC[C@H](C)NC(=O)[C@@H]1CCCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772633689 QOVIRSRSZJKFQD-PKOBYXMFSA-N 476.543 4.870 0 1 JJAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)C(=N)N)C(=O)N1CCC2(C=Cc3ccccc32)CC1 1772636334 BALGXWMUUWDEMG-ZWSUVBHBSA-N 478.681 4.627 0 1 JJAF CC(C)(C)NC(=O)[C@@H]1CCCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772657002 QLFOTEHTHCYPKQ-GOSISDBHSA-N 476.543 4.870 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCC1CC1 1857549366 SAXAIKWSOQCLSI-MHZLTWQESA-N 458.602 4.575 0 1 JJAF O=S(=O)(c1ccc(F)cc1F)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1 1857566407 NEYICBXPRDWCSY-UHFFFAOYSA-N 494.495 4.738 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@@H]4[C@H](O)[C@@H]1C=CC[C@@H](C)C1 2356292915 KBVPOPOIBHEUKT-NRYORSPMSA-N 481.633 4.820 0 1 JJAF O=C(Nc1ccc(F)cc1)[C@H](c1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95569873 ZIPPTQOLJIWEGC-QFIPXVFZSA-N 476.449 4.881 0 3 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCCCC1)O2 763164 UPLCYZBVYWPFEF-UKILVPOCSA-N 491.632 4.745 0 1 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCCCC1)O2 776736 OYQRIOPZVCEORV-ILBGXUMGSA-N 464.606 4.763 0 1 JJAF O=C(c1ccccc1F)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 11996388 LCZOXWFJJSYAIQ-XMMPIXPASA-N 489.591 4.521 0 1 JJAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3CO)[nH]c(=O)c12 13585170 TYIGVUBZPQNYTD-UHFFFAOYSA-N 463.752 4.715 0 1 JJAF O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2 13761689 BTSZECOXOABUSQ-NRFANRHFSA-N 486.615 4.804 0 1 JJAF CNC(=O)[C@@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 13834143 FDHJOMMOPIZMFT-JOCHJYFZSA-N 456.498 4.544 0 1 JJAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCCCC(=O)O 26504963 VUXUVFLJZDSQCW-SFTDATJTSA-N 454.567 4.790 0 1 JJAF CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@@H]1CN1CCOCC1)c1ccc(Cl)c(Cl)c1 29043844 QJEQMNOHVFVNGZ-URXFXBBRSA-N 476.448 4.537 0 1 JJAF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NCc4ccccc4)nc3[C@H](C)[C@H]2[C@@H]1O 36356021 UJFFHBMGIRDCAH-NXDPMFTESA-N 465.663 4.536 0 1 JJAF biogenic NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 40937651 WFDMGKLHBPGAOB-SFHVURJKSA-N 455.961 4.850 0 1 JJAF in-vitro Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)c1 49109695 BUGHOTXIKABESE-UHFFFAOYSA-N 452.580 4.720 0 1 JJAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(N)(CCC)CCC)nn1 70463233 IELFIEIKQDANAP-MRXNPFEDSA-N 458.500 4.968 0 1 JJAF COc1cccc(CNc2nc(NCc3cccc(OC)c3)c3cc(OC)c(OC)cc3n2)c1 82126230 ZQZMRDXSIRSJGU-UHFFFAOYSA-N 460.534 4.888 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccccc3C)s2)cc1 82177686 ZPHABTJRXYAONM-UHFFFAOYSA-N 459.575 4.799 0 1 JJAF Cc1ccc(CNc2ncnc3c2nc(CC(C)C)n3CCCCOC(=O)C(F)(F)F)cc1 82179300 SZEXYFLIVKTLBK-UHFFFAOYSA-N 463.504 4.831 0 1 JJAF Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1 95568035 WDMNGKPAUXPIBS-UHFFFAOYSA-N 463.541 4.927 0 1 JJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95873314 GKMPEHHHXVNGIY-PVHODMMVSA-N 462.540 4.697 0 1 JJAF CCC[C@H](N)C(=O)NC[C@H](NC(=O)[C@@H](C)c1ccccc1)c1ccc(OC[C@H](C)CCC)cc1 145134044 NGBWIDCSLVVVRR-SYUUKGODSA-N 467.654 4.706 0 1 JJAF Cn1cc(-c2cc(C(=O)NCc3ccncc3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146784043 ZFAUNJLUXLDQOI-UHFFFAOYSA-N 486.478 4.929 0 1 JJAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2 169334917 BKKKDPHEAHYCEP-DFZDUAMZSA-N 499.577 4.802 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2C2CCCCC2)cc1 169694826 HIMHXZLIBPKMSI-VXKWHMMOSA-N 478.570 4.677 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695159 DWHHZCDTLINJPJ-FGZHOGPDSA-N 492.597 4.724 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cc(F)ccc1F 206794037 BGCUHHUWSRCRFT-HXUWFJFHSA-N 494.903 4.822 0 1 JJAF COc1ccc(S(=O)(=O)Cc2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)cc1 586919955 AVSUTLKNRCIXOV-UHFFFAOYSA-N 467.385 4.733 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(CCc3nnc(-c4ccc(Cl)cc4)o3)nc2c1 587077358 VTVLRKBPUXJDIP-UHFFFAOYSA-N 461.703 4.601 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c2c1 587128122 GQBXHSVNTJOCIE-VIFPVBQESA-N 481.903 4.928 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccnc(Br)c2[nH]1 587141554 SXAYSIDTUWODPV-CQSZACIVSA-N 475.771 4.579 0 1 JJAF CCOC(=O)Cc1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218321 HVYAQEYFBSVEBY-OAQYLSRUSA-N 495.576 4.758 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326207 AMLPGOTUEJRQAN-OZXSUGGESA-N 482.891 4.961 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(I)=COc2ccc(Br)cc21 587387605 VDYXBZLVBRVFRP-SFHVURJKSA-N 498.114 4.869 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)ccc(I)c1F 587566798 AQFNJKICCJSEJV-OXQOHEQNSA-N 480.204 4.978 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](Cc1ccncc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574976 ZQBINQRRVAYJII-QRJOEMBSSA-N 476.529 4.501 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCCOC 587599217 WLEBCBXFNLXYKS-JYFHCDHNSA-N 450.487 4.909 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(C)cc1Br 587866554 GGGYHGFXFZXWOB-UHFFFAOYSA-N 470.245 4.763 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(F)cc(F)c3[nH]2)cc1 587953458 LWRRNWBBFBXMJN-VXKWHMMOSA-N 494.450 4.666 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(OC)cc2C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962633101 SRMXCJOVAVDLGD-UZTOHYMASA-N 455.595 4.874 0 1 JJAF CC[C@@]1(CC[C@H](CO)NC(=O)OCc2ccccc2)c2cccc(Br)c2CCN1C 963290737 XWBUTOVDTKJWPB-NTKDMRAZSA-N 475.427 4.610 0 1 JJAF CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)C(=O)O 1772584925 ZTLVQLMWISVHNO-AGMVXSQPSA-N 478.633 4.691 0 1 JJAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4nsc5ccccc45)CC3)CC2)cc1 1772592707 SOMWRASUKKDBSH-HZCBDIJESA-N 498.718 4.654 0 1 JJAF CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl 1857576543 OTSVAHKQZLNXPN-HXUWFJFHSA-N 456.993 4.664 0 1 JJAF O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1 1857590319 YVANBICEYNFYAQ-UHFFFAOYSA-N 497.998 4.828 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@H]2CCCNC2=O)C3=O)C[C@H]1O 2356323093 IBCMWJUMZHAYIW-IHTKTJBKSA-N 480.649 4.565 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@]2(C)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356513219 WCVBRPGPJFNAQE-NOXMIVPUSA-N 484.589 4.546 0 1 JJAF COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(F)(F)F)cc23)cc1Cl 4199951 MCZVRQSCCOLYHT-UHFFFAOYSA-N 466.891 4.884 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@@H]3CO[C@@H](OC)[C@H]23)OCO4)cc(OC)c1O 5734243 SYASBYQWDNGWKR-AAYSASLGSA-N 491.540 4.672 0 1 JJAF COC(=O)c1ccc(OC)c(NCc2ccc(CNc3cc(C(=O)OC)ccc3OC)cc2)c1 12403136 XBHUELIZXZCQEH-UHFFFAOYSA-N 464.518 4.501 0 1 JJAF C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1 13913151 DTYAFBJXWWLRMA-WAIKUNEKSA-N 475.511 4.965 0 1 JJAF Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1 34108806 HUAMACBYFQRBSO-NOZRDPDXSA-N 498.583 4.750 0 1 JJAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1 40913511 PWRHENYVJGZKCT-UHFFFAOYSA-N 454.574 4.546 0 1 JJAF CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CCC(=O)O)cccn12 40937752 BIDLQZHPGLUSJC-UHFFFAOYSA-N 484.984 4.649 0 1 JJAF COc1cc(O)c2c(c1CC=C(C)C)OC[C@@](O)(c1ccc(O)c(CC=C(C)C)c1OC)C2=O 43061919 CXAXZPWQRPXPGL-HHHXNRCGSA-N 468.546 4.595 0 1 JJAF biogenic COc1ccc(Nc2nnc(-c3cn(C4CC4)c4c(OC)c(F)c(F)cc4c3=O)s2)cc1 64559171 FCXARMYMZFFVLU-UHFFFAOYSA-N 456.474 4.894 0 1 JJAF C[C@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O 72107422 KKLDDEYDXMGNQG-OBZNHSRCSA-N 480.568 4.780 0 1 JJAF CC(=O)NCCn1c(-c2cccs2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189261 FGRIOHYWVSHSSS-UHFFFAOYSA-N 475.405 4.652 0 1 JJAF CC(C)Cc1nc2c(NCCc3ccc(Cl)cc3Cl)ncnc2n1CCCN1CCCC1=O 82189304 JZSXXVLEWQNJIK-UHFFFAOYSA-N 489.451 4.999 0 1 JJAF CC[C@@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1)c1ccccc1 82196214 DUCGRQNSRJRXLI-QGZVFWFLSA-N 474.527 4.564 0 1 JJAF COc1ccccc1-c1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12 95575739 GJGCMSZTXVMITL-RPLLCQBOSA-N 467.569 4.939 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1cccc2nc(Nc3ccc4c(c3)CCNCC4)nn12 96169746 FPPUUIJVXHUPPY-UHFFFAOYSA-N 453.468 4.856 0 1 JJAF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)[C@H]1Cc2ccccc2C1=O 100730414 LVSZISIBYPYNAX-SDHOMARFSA-N 492.616 4.627 0 1 JJAF O=C1[C@@H]2[C@@H](c3ccccc3)NC3(Cc4ccccc4C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 100989283 HEPQVZVAIWEDTC-RJGXRXQPSA-N 463.364 4.981 0 1 JJAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(NC(=O)C3CCCC3)cc2F)CC1 103227812 OTNUGEUGUJPRBL-SANMLTNESA-N 480.628 4.686 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCC[C@H]1C2 113186070 WLCXCIQTSZCPFL-SFHVURJKSA-N 494.517 4.843 0 1 JJAF Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 114346058 YFFGKDCKYYXVGB-CYBMUJFWSA-N 494.477 4.876 0 1 JJAF COC(=O)[C@@H](C)CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1 115232518 SBPBWQLGTJVCJQ-ZDUSSCGKSA-N 468.394 4.668 0 1 JJAF FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-n2nnnc2C(F)(F)F)c1 137655680 FCEHSHIDOMJCPN-UHFFFAOYSA-N 485.432 4.538 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2C2CCCCC2)cc1 169694823 HIMHXZLIBPKMSI-FGZHOGPDSA-N 478.570 4.677 0 1 JJAF CCn1cc([C@@H](C)N2C(=O)c3ccc(-n4cnc(C)c4)c(=O)n3C[C@H]2C)c2cc(Cl)c(F)cc21 224405931 XTCSXADYCQQQOL-HZPDHXFCSA-N 481.959 4.715 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299875262 CRYUUAMSDGDWMY-PBWSGDRGSA-N 471.601 4.818 0 1 JJAF CCCOc1ccc2c(c1)[C@@H](Cc1ccc(OC)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2 473105940 UQGBTSDWYWJKLU-HHHXNRCGSA-N 488.628 4.951 0 1 JJAF COC(=O)c1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2c(F)c1Nc1ccccc1 586924253 NGXWGSAMBOCLHV-OUKQBFOZSA-N 451.479 4.677 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(Br)c4[nH]3)ccc2s1 587035715 YSHJAEFXSCWHHL-UHFFFAOYSA-N 488.363 4.872 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3Cc4ccccc4S3)nc1-2 587043107 OKFUEGPKWTWKLL-IBGZPJMESA-N 494.559 4.875 0 1 JJAF COc1cc(OC)c(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1OC 587107077 NQNABOCFNCQMPA-UHFFFAOYSA-N 455.466 4.766 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587141809 XEVCWSOWPZMARG-CQSZACIVSA-N 464.872 4.835 0 1 JJAF O=C(N[C@@H](c1ccccc1)c1nc2c(O)ncnc2[nH]1)OCC1c2ccccc2-c2ccccc21 587225839 YLCXMHGVWLSBKW-QFIPXVFZSA-N 463.497 4.687 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)cnc(Cl)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240041 PXJFFLUPHIXVRT-NOPHNCEQSA-N 485.810 4.929 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(c4ccc(OC)c(OC)c4)=C(C)Oc4cc(O)ccc41)[C@@H](C2)C3=O 587454757 XHLABZMCVCWWGX-WTYVLRPYSA-N 472.493 4.885 0 1 JJAF Cc1cc(Br)c2ncc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2c1 587543866 MACGTDNSOMUSDX-GHTZIAJQSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)ccc1I 587569079 KFCLBFCNTYCQLY-PXNSSMCTSA-N 462.214 4.839 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1[C@@H](Cc1ccccc1)C(=O)O 587577832 PIOMKZIWFCJWGU-AMZDPNTKSA-N 455.466 4.765 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587771808 XUCKZXJTMKLOEW-IQMFZBJNSA-N 475.402 4.991 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(Br)c1O 963173916 FJGIFSSZTXDNPM-DOMZBBRYSA-N 480.664 4.524 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2n[nH]c3cc(C(F)(F)F)ccc23)N1 963193242 ZFIDDPMQMHSADN-BLLLJJGKSA-N 463.765 4.942 0 1 JJAF Cc1ccc(C(=O)OC2=C[C@@]3(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c3cnc3ccccc23)cc1 963230944 RDUFDGJFCPELKO-YWEHKCAJSA-N 456.542 4.898 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2csc(Br)n2)N1C(=O)c1ccccc1 963416293 OEAHSKRDYRFHPI-HKUYNNGSSA-N 482.359 4.628 0 1 JJAF CCOc1cc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1ccccc1 963629235 AXUZWBTZTSJKNP-KWMCUTETSA-N 476.573 4.744 0 1 JJAF O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1)c1ccccc1 1772575366 ULWXQSQCQCHDKY-UHFFFAOYSA-N 488.613 4.872 0 1 JJAF CC(C)C[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1)C(=O)O 1772598146 BKTOAKHYRFQIRM-FQEVSTJZSA-N 450.539 4.862 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Nc3nc4ccc(C)cc4s3)CC1)C2 1772623052 USDXPYQMJGBXBX-LJQANCHMSA-N 493.629 4.718 0 1 JJAF COc1cccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1 1857574413 FDNYXLLIHZBFCV-XPWALMASSA-N 477.648 4.598 0 1 JJAF CCN1CCC(Cc2c[nH]c(=Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1 1857647499 UQNXGQYESHUBBX-UHFFFAOYSA-N 488.615 4.752 0 1 JJAF C[C@]1(C(=O)O)CC[C@H](CC(=O)N2CCc3c(n(Cc4ccc(F)cc4F)c4ncccc34)C2)CC1 1911582589 ITUYIHBIYFMSGB-KJGDFQNHSA-N 481.543 4.919 0 1 JJAF CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3[C@H]2[C@@H](C)[C@@H]2[C@H](O)C[C@H](C)CN32)C1 2356762122 BGEMDFWGRZNPCG-IEXOAILISA-N 456.715 4.850 0 1 JJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C(C(=O)O)C[C@@H]21 2356818024 DPTWTOSQTBYUNI-YAVLFOCPSA-N 453.631 4.863 0 1 JJAF CCc1nc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3OC)cn2c1N(CC)CC(=O)N(C)C 61902829 ZMAVGCONSUAHPT-UHFFFAOYSA-N 499.615 4.739 0 3 JJAF CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)NC3CCCCC3)ccc1O2 777763 ZDEMTYVEVHXGME-SANMLTNESA-N 475.633 4.744 0 1 JJAF CCc1cc2c(cc1C(=O)CCC(=O)O)CC1(C2)Cc2cc(CC)c(C(=O)CCC(=O)O)cc2C1 1855350 OAAQWVPVUYSZGV-UHFFFAOYSA-N 476.569 4.790 0 1 JJAF CC[C@@H](C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 3593374 JNMJGCYSFIMIPY-OAQYLSRUSA-N 451.586 4.728 0 1 JJAF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@H]1c1cc(Br)ccc1F 4152656 LZAOTHLEQNWPOO-CTNGQTDRSA-N 463.347 4.995 0 1 JJAF CC[C@H](C)C(=O)c1c(O)c(C)c(OC)c(Cc2c(O)c(C)c(O)c3c2OC(C)(C)CC3=O)c1O 14585763 QCAMMMGIRUNLNF-NSHDSACASA-N 472.534 4.698 0 1 JJAF biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc3ccccc3c2)ccc1=O 25429885 OSTWMJOLVRNEMD-YKSBVNFPSA-N 450.538 4.693 0 1 JJAF biogenic CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C1=CC=CN(C(=O)Oc2ccccc2)C1 27719211 JHANDRZRQKNDTG-IAMBOQNYSA-N 452.507 4.675 0 1 JJAF C[C@@H]([C@H](c1ccc2cc(OCc3ccc(OCC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28128853 BZFNUUDZCGKAST-UZTOHYMASA-N 459.546 4.618 0 1 JJAF C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2 43169725 XQDFKGVDOCCXNS-GKVSMKOHSA-N 481.556 4.952 0 1 JJAF CCNC(=O)NCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1CC 45289857 WFMJCGYANSVOKJ-UHFFFAOYSA-N 454.596 4.665 0 1 JJAF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081200 NDSHBKVDTYJWPS-SFHVURJKSA-N 464.031 4.639 0 1 JJAF COc1cc2nc(N3CCc4ccccc4C3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127965 HWUJTLZJQPSGFF-UHFFFAOYSA-N 456.546 4.570 0 1 JJAF COc1ccc(OCCCCCN2CCC[C@H](COC(=O)c3coc4ccccc4c3=O)C2)cc1 82157079 VEDIROKKXGHSRZ-NRFANRHFSA-N 479.573 4.920 0 1 JJAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95893612 ZVKQXEMWIJBUQB-SMIHKQSGSA-N 451.929 4.860 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CC2)Oc2ccc(CC(C)(C)C)cc21 96282254 SWJXWKMGTGGMOC-CCDWMCETSA-N 486.603 4.608 0 1 JJAF CCO[P@@]1(=O)N=C(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)Nc2ccc(C#N)cc21 116716980 ZGKPCSLVLWWBPF-NLINSNCNSA-N 472.526 4.742 0 1 JJAF COc1nccc2c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)nc3n(C3CCCC3)c12 117695953 YXBKCKHBHRIXQX-UHFFFAOYSA-N 486.624 4.772 0 1 JJAF CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(O)c(C)c3c4c2[C@H](C)CC[C@H]4[C@H](C)C[C@H]3C=C(C)C)O[C@@H](C)[C@H]1O 140370833 MPMPOGJFRKACCV-PZLZQDSOSA-N 488.621 4.548 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CC[C@@H]4C4CCN(C(C)C)CC4)cc2OCC3)n(C(C)C)n1 204425299 FUBDWKOUAHEJGC-RUZDIDTESA-N 489.668 4.789 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncccn3)ccc12 206105620 SOGYBTKQDBPWSG-UHFFFAOYSA-N 460.437 4.520 0 1 JJAF O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(Cl)cc2C(F)(F)F)cc1 299828028 GOYZWDMTMACOBW-UHFFFAOYSA-N 470.856 4.848 0 1 JJAF Cn1ccc(=Nc2ccc(C(=O)Nc3ccc(N=c4ccn(C)c5ccccc45)cc3N)cc2)cc1 377848942 UAJQDBRCPSIRTM-UHFFFAOYSA-N 474.568 4.816 0 1 JJAF C=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4cccc(OC)c4)sc3n2)c1 474609561 QTGHDGDLIKHGRU-UHFFFAOYSA-N 455.337 4.981 0 1 JJAF CCOc1cc(/C=C\c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)cc(Br)c1OC 586978596 YFFYRTDQNMXQEP-TWGQIWQCSA-N 465.369 4.697 0 1 JJAF Clc1ncc(Br)c2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587018437 ATKDAOBFYYKWJZ-UHFFFAOYSA-N 463.744 4.859 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587140434 GSNRROKSYRLYMT-LJQANCHMSA-N 479.940 4.746 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1 587223196 ALSBZIATOFOPFQ-UHFFFAOYSA-N 485.260 4.843 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(Br)ncc2[nH]1 587230366 FQBZWLVNPCLMPC-UHFFFAOYSA-N 452.312 4.610 0 1 JJAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCc1ccc(C(=O)OC)o1 587452590 FLCGUSCVZHUJKU-IQGLISFBSA-N 464.470 4.541 0 1 JJAF COC(=O)c1cc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cnc1N 587579373 ZECCYZVZRSMGRO-WIOPSUGQSA-N 468.465 4.526 0 1 JJAF O=C(O)CN1c2ccccc2C2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587587425 MVLLPIQMTUKQIL-RUZDIDTESA-N 465.461 4.834 0 1 JJAF CCOC(=O)C[C@]1(c2cc(CC)ccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807230 MCEBJZVTGYDXGG-LFVRLGFBSA-N 464.375 4.890 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2\NC(=O)CS2)(c2cccc(Cl)c2)N1 587856404 HZGYBQFRUZBMKJ-COKGJAHQSA-N 467.791 4.724 0 1 JJAF CCCC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccccc1)C(=O)c1nnc(-c2ccco2)o1 621429346 KXGDQOWWRROTTG-AQNXPRMDSA-N 463.534 4.877 0 1 JJAF COc1cc(F)c2c(c1)[C@]1(CCC2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625260 HGJNYPYKKKDSEZ-HOFKKMOUSA-N 483.536 4.863 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1ccc(N3CCCCC3)nc1)N2C(=O)OC(C)(C)C 962713148 TXWOEULYIWRHGO-RBJSKKJNSA-N 495.595 4.952 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2)(c2ncc[nH]2)N1C(=O)c1ccc(Cl)cc1 963021846 RPIOJUOKAPLTNK-LXFBAYGMSA-N 496.954 4.988 0 1 JJAF COc1ccc(-n2cccc2[C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179232 KACKLMZXPVIXMA-JXFKEZNVSA-N 450.844 4.846 0 1 JJAF Cc1ccccc1[C@@]1(c2ccc(CN3CC=CC3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963218045 BNHJTLSTCSLKRS-BVRKHOPBSA-N 475.592 4.806 0 1 JJAF COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(Cl)cc1O 963442509 DSULZKSYLFNPOL-RDPSFJRHSA-N 476.916 4.777 0 1 JJAF Cc1cccc2c1[C@@]1(C(=O)Nc3ccc4ccccc4c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904276 QEAIMBVFMBXKHL-WHLCRQNOSA-N 472.541 4.980 0 1 JJAF CCOC(=O)C[C@@]1(C(C)C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963915503 NVIKEEYKSOGQNF-XMMPIXPASA-N 471.989 4.633 0 1 JJAF CN1CCc2cn(C)nc2[C@H]1c1c(C(F)(F)F)nn(C)c1Sc1cccc(C(F)(F)F)c1 963956050 ULKQPQSXMLALGO-MRXNPFEDSA-N 475.462 4.920 0 1 JJAF CC(=O)N[C@H](C)c1ccc(CN2CCc3c(ccc(OCC4CC4)c3Br)C2)cc1 1772607517 QJRDDBBVKLDMJW-MRXNPFEDSA-N 457.412 4.993 0 1 JJAF CN[C@@H](C)C(=O)Nc1cc(-c2c(OC)ccc3ccccc23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772625908 GRKIXIAYZKUHAG-HNNXBMFYSA-N 489.963 4.758 0 1 JJAF O=C(O)c1ccc(NC(=O)c2cc(Br)cn2Cc2csc(N3CCCCC3)n2)cc1 1857552257 VSOLWKUTROLZEM-UHFFFAOYSA-N 489.395 4.696 0 1 JJAF CC(C)N1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21 1857559124 NVSZIBLJBPSYOE-ZAMGYDSWSA-N 470.360 4.578 0 1 JJAF COc1cc([C@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O 2356469713 YHOYRZLJSAAOGW-IZZNHLLZSA-N 454.519 4.725 0 1 JJAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4Cc5c(oc(C)cc5=O)O[C@@]4(C)CC[C@H]32)C1(C)C 2356721682 LZBXCRPVMLUQBA-ASBTWKLDSA-N 472.622 4.813 0 1 JJAF CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@@H]1c1cc(Br)ccc1OC 4153216 OHEQZXISIBSNSJ-RBBKRZOGSA-N 475.383 4.865 0 1 JJAF CC1(C)C[C@@H](NCc2cccc(C(F)(F)F)c2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 4665209 UDPMBQGGJOLBIC-OAQYLSRUSA-N 462.512 4.694 0 1 JJAF NCCCCNC(=O)[C@H](CCCCNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1 13440131 ZFHHOLCVRAGHIE-LJAQVGFWSA-N 485.676 4.595 0 1 JJAF O=C1N[C@@H](c2c[nH]c3cc(Br)ccc23)CN[C@H]1c1c[nH]c2cc(Br)ccc12 15266890 WQWGKDGEXNWWHH-MOPGFXCFSA-N 488.183 4.676 0 1 JJAF biogenic COC[C@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(=O)OC 28220624 IADJXPUWYAVHDE-GOSISDBHSA-N 456.413 4.664 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(Cc3ccccc3)CC(C)(C)c3ccccc3)cc12 28524048 DXVZGTRLQAZISS-MUUNZHRXSA-N 456.542 4.777 0 1 JJAF Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1 28706374 XFZZOYBVFSUOKN-UHFFFAOYSA-N 476.625 4.949 0 1 JJAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1F 29558103 YSTHKEBHINUCOT-DQEYMECFSA-N 489.676 4.613 0 1 JJAF CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccccc4Br)ccc3n2)CC1 33084637 DSWRPRYKKQYXIE-UHFFFAOYSA-N 453.384 4.700 0 1 JJAF CCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1 38748993 HOZBJZOTPAZMJT-GGAORHGYSA-N 478.545 4.603 0 1 JJAF CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21 40865408 YAIYSBKFCCWZJB-UHFFFAOYSA-N 497.599 4.521 0 1 JJAF COc1cccc(CNc2nc(NCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)c1 82126199 OSKVVPOOVLLQNN-UHFFFAOYSA-N 460.534 4.888 0 1 JJAF CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Br)cc2s1 82157138 SROSOHFQTSPROT-UHFFFAOYSA-N 488.454 4.619 0 1 JJAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCCCc3ccccc3)ncnc21 82179998 WDDQFBQKBXDVNJ-UHFFFAOYSA-N 482.632 4.669 0 1 JJAF O=C1CCCN1CCCn1c(CCc2ccccc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181311 HBMCGRUKIXSIBA-UHFFFAOYSA-N 489.023 4.890 0 1 JJAF C[C@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2CCN1CCCCC1)c1ccccc1 82187840 UISFGUBMJASLGO-HXUWFJFHSA-N 456.594 4.900 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CC[C@H]2CCCN2C)cc1 82188014 HJPIWGZZMOMSSP-GBXCKJPGSA-N 498.631 4.980 0 1 JJAF O=C(O)c1cccnc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 95576763 ROQGCKBWSKAVEH-UHFFFAOYSA-N 464.393 4.846 0 1 JJAF CC1=CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 95919186 KGULBZJMSIEKAP-SMWAXNCCSA-N 472.666 4.707 0 1 JJAF biogenic,in-vitro COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(C)=O)c2)cc1 96906924 DGOOKQPENAULOA-RUZDIDTESA-N 475.541 4.734 0 1 JJAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3C)ccc2[nH]1 142479886 SNBBWTWGAIYATK-XMMPIXPASA-N 462.893 4.557 0 1 JJAF COc1ccc(CC/N=c2\c(OC)ccc3cc4n(cc2-3)CCc2cc3c(cc2-4)OCO3)cc1OC 169725117 NTEAWPVEFUUGMH-FLWNBWAVSA-N 484.552 4.714 0 1 JJAF CCC(CC)CN1C(=O)[C@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 201271013 OZBOFIQBZLBBMK-BHOIILBASA-N 451.655 4.949 0 1 JJAF N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccncc3)csc12)Cc1ccccc1 223676139 AMFGORYYOWOERK-SFHVURJKSA-N 456.550 4.936 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccc(C(F)(F)F)cn1)c1ccc(F)cc1 473089815 MEIATHZLYNGIJP-HXUWFJFHSA-N 474.458 4.937 0 1 JJAF CC(=O)Nc1ccc(O)c(-c2nc3c(C)ccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1 586995382 GMFFOYAHTVXNGA-UHFFFAOYSA-N 452.466 4.713 0 1 JJAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)cs2)cc1 587014734 XYMCRPIHEBMSSX-UHFFFAOYSA-N 474.550 4.600 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587111647 QITOZAXQBHVIOQ-UHFFFAOYSA-N 465.419 4.636 0 1 JJAF COC(=O)c1cc2[nH]c(-c3ccc(C(F)(F)F)cc3I)nc2cc1OC 587179595 YXAJBHOYFUUMFO-UHFFFAOYSA-N 476.192 4.649 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(Br)=COc2cc(Br)ccc21 587369986 AEUWNSIQIFEXNL-GOSISDBHSA-N 451.114 4.829 0 1 JJAF CCOC(=O)CCC(=O)CC[C@@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587372022 NTUOJEHHTAGFOY-DEOSSOPVSA-N 488.378 4.893 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cncc(Br)c1C)([C@H](C)NC(=O)OC(C)(C)C)O2 587374543 YUUPBWTWXSLUMM-LFVRLGFBSA-N 490.398 4.817 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCOCC2)cc1Br 587540116 KOWQWAVCJMMYID-XUZZJYLKSA-N 482.330 4.694 0 1 JJAF CN(C)CC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543114 HLAFBLUAJIJYLM-QPPBQGQZSA-N 468.347 4.964 0 1 JJAF COCOc1cccc([C@@]2(c3ccccn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588658 RFPPOFFSAFVIAP-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H]1CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589305 UMWQCUXUNLGTNW-JMPAEIGWSA-N 451.519 4.902 0 1 JJAF Cn1nc(C(F)(F)F)c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)sc21 587655327 BXJHOAIOGSBQCL-UHFFFAOYSA-N 490.413 4.997 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2(c3cccc(Br)c3)COC2)N1 587678276 IZJFKSNGVHGCDJ-BBATYDOGSA-N 455.165 4.894 0 1 JJAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1I 587739319 VFSJAVZGRMGQAW-MGNBDDOMSA-N 490.154 4.999 0 1 JJAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C)CC3)nc12 587799392 YXIRAFXKDVEGTL-AOMKIAJQSA-N 499.428 4.764 0 1 JJAF Cc1c(F)ccc2c1[C@](c1ccc(CN3CCN(C)CC3)cc1)(c1ccc(F)c(F)c1)NCC2 962370865 FHTUWZWXFDKPBV-NDEPHWFRSA-N 465.563 4.597 0 1 JJAF C[C@@]1(Cc2nsc(NC(=O)c3ccc(F)cc3)n2)c2cccc(F)c2CCN1[C@H]1CCSC1 962700764 KJXIOPQLCNLHRU-BXKMTCNYSA-N 486.613 4.890 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2ccc(C(F)(F)F)cc2)NCCc2nc3ccccn3c21 962985714 RBRSWFKOKXIENF-XMMPIXPASA-N 451.448 4.716 0 1 JJAF Fc1cccc2c1[C@H](c1c3ccnc-3[nH]c(I)c1F)N1CCC[C@H]1C2 963099716 JVWPCPVLXRVWGA-APPDUMDISA-N 451.258 4.507 0 1 JJAF CC(=O)Oc1ccccc1[C@]1(c2ccc(C(F)(F)F)cc2)NCCc2c(C(=O)O)cccc21 963131908 PEOPVLTXRWSOBY-XMMPIXPASA-N 455.432 4.767 0 1 JJAF CC[C@]1(c2ccc(C3OCCO3)s2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963139974 LZRHMCDSIBYMSJ-HHHXNRCGSA-N 494.613 4.745 0 1 JJAF COc1ccc2c(c1OC)[C@]1(CCN(CCc3ccccc3)C[C@H]1C)N(C(=O)c1ccccc1N)CC2 963145681 UYGWPVOERMKLBT-JPZYQRIQSA-N 499.655 4.764 0 1 JJAF COc1ccc([C@@]2(C[C@H]3CCC[C@@H](C(=O)O)C3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963635725 OACHOJVOLXKVDL-YWPUVDOUSA-N 453.579 4.771 0 1 JJAF O=C(Cc1ccc(F)cc1Cl)Nc1cccc(CN2CC[C@H](C(=O)NC3CCCCC3)C2)c1 1772573075 QGWWQJLDNLOFPE-FQEVSTJZSA-N 472.004 4.931 0 1 JJAF Cc1cc(-c2cnn(Cc3ccccc3)c2)cc([C@H]2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1 1772583986 ZMMWAYLSGNDHBJ-NRFANRHFSA-N 454.578 4.778 0 1 JJAF CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc4nc(O)n(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1 1772590120 QYKQIPUMYRCBNC-XJABCFGWSA-N 484.560 4.914 0 1 JJAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772622237 UMACWEJWGGYMLA-WMZOPIPTSA-N 472.866 4.877 0 1 JJAF Cc1ccc(S(=O)(=O)NCc2cn([C@@H](c3ccc(OCc4ccccc4)cc3)C3CC3)nn2)cc1 1857582692 FLZCCZKCECZCGF-HHHXNRCGSA-N 488.613 4.643 0 1 JJAF O=C(Nc1ccc(Cl)cc1)c1cccnc1NS(=O)(=O)c1ccc(Br)cc1 1857608248 YSZFMWNBNGFQJJ-UHFFFAOYSA-N 466.744 4.551 0 1 JJAF CC[C@H](C)[C@@H](NC(=O)C[C@H](c1ccc(OC)cc1)c1oc(C)cc(=O)c1O)c1nc2ccccc2[nH]1 2356731953 OJOWKYRBJGXYDG-CQSIOLINSA-N 489.572 4.964 0 1 JJAF COc1ccc([C@@H]2C=CCN(C(=O)C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 17885053 MFZZBTLOTUHUHA-VWLOTQADSA-N 450.554 4.883 0 3 JJAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc(OC)cc2)c2ccc(OC(F)(F)F)cc21 206033513 RXUOBWRNXVUBKN-OAQYLSRUSA-N 474.435 4.708 0 3 JJAF COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCC1 1910460 ULKTVLPBTPXRFB-UHFFFAOYSA-N 456.930 4.629 0 1 JJAF CC1CCC(NC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)CC1 2110643 WXLNPUHYXHBBJQ-WOLMIXIISA-N 470.573 4.717 0 1 JJAF biogenic COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2OC)c1 4080472 GSZGSWUVVHVJJT-AHWVRZQESA-N 494.975 4.817 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4207630 ZUYOVQZHQHZNJG-XODKDNOYSA-N 451.325 4.644 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4208000 YLWTYJRNULDKMW-YEAIFNLESA-N 497.792 4.857 0 1 JJAF CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@H]1C(=O)C(C)(C)C(=O)[C@@H](C)[C@@]1(C)O)OC 14585885 YISCQTHSBLSJHQ-JLKVJSSTSA-N 484.077 4.728 0 1 JJAF C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@@]21C 28705462 GACNKXBDAFNARY-JTBCJSLRSA-N 479.769 4.899 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)[C@H]1C(=O)OC[C@@H]1C2 35034250 XWGOOBQALNQICZ-RZDWPUGNSA-N 460.526 4.769 0 1 JJAF Sc1nnc(CO[C@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1-c1ccccc1 40402275 GWHFAIPDWDTWLB-OAQYLSRUSA-N 489.992 4.821 0 1 JJAF O=C(NC1CCCCC1)C(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2ccccc2Cl)CC1 40874846 UCRHXEYYWCHBFT-QHCPKHFHSA-N 474.432 4.676 0 1 JJAF COC[C@@](O)([C@@H](Nc1cc(F)cc2[nH]c(=O)ccc12)c1ccc(OC)c(F)c1Cl)C(F)(F)F 43205629 GVVXAENDJXFVQE-VQTJNVASSA-N 492.828 4.561 0 1 JJAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1 43527157 IWSGBLMAJRHAAW-IUAQSZDVSA-N 488.676 4.676 0 1 JJAF biogenic O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1 49015243 BRXXHSMZWQFXJQ-LJAQVGFWSA-N 465.597 4.985 0 1 JJAF CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2Cl)C1=O 66111494 ZORNVYAPRFZAHP-NZQKXSOJSA-N 456.373 4.960 0 1 JJAF O=C(Nc1ccccc1C(=O)N[C@@H](CCCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1 73223523 MHWJDMSLBDLKCZ-QHCPKHFHSA-N 455.514 4.626 0 1 JJAF NCCCCNCCCCNCCCCN1C(=O)c2cccc3c(-c4ccccc4)ccc(c23)C1=O 84738691 PEYOTXVEHIUAEE-UHFFFAOYSA-N 486.660 4.581 0 1 JJAF CN(C[C@H]1CC[C@H](CNc2nc(N)c3ccccc3n2)CC1)S(=O)(=O)c1cccc2ccccc12 100767000 YPEAKJIPKIYAEJ-BGYRXZFFSA-N 489.645 4.904 0 1 JJAF C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4c(c3)Cc3ccccc3-4)n2)c(=O)c1=O)C(C)(C)C 101595954 MGBVVXGXAHXCJD-OAHLLOKOSA-N 453.546 4.978 0 1 JJAF CC(C)c1[nH]nc2c1[C@H](c1ccccc1C(=O)NCCO)N(c1ccc(-c3ccsc3)cc1)C2=O 169696847 RCFYYASKAVHZDW-VWLOTQADSA-N 486.597 4.734 0 1 JJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc([C@@H]2CCN(C)C2)[nH]c1C(F)(F)F 206737514 IIZCFMCOWLEWTA-HXUWFJFHSA-N 493.533 4.934 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253661112 ZSXCQUHBSATCCZ-UCWNUYOESA-N 483.608 4.695 0 1 JJAF CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 473135328 NZCUONOJSJVNOY-KTLUODIZSA-N 485.624 4.516 0 1 JJAF Fc1cc(F)c(-c2nc3c(I)cnc(Cl)c3[nH]2)cc1Br 587136911 YROIWZONZZIXSL-UHFFFAOYSA-N 470.442 4.924 0 1 JJAF CCOC(=O)[C@@]1(c2cc(C)c(OC)c(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352970 PTTGDOIUHMOTHB-KCWPFWIISA-N 464.489 4.974 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCCOc3ccc(I)cc31)CC2=O 587470321 SBLVGYPQUPRCOQ-NRFANRHFSA-N 464.299 4.983 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542125 XCNXHXJVTHZJAH-CVDCTZTESA-N 469.287 4.575 0 1 JJAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587765869 URHWHGIXUFGQPH-XCLFUZPHSA-N 458.331 4.574 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc3c(c2)OCCO3)(c2ccccc2C(=O)O)N1 587835575 QFMQDXFHBQKQKO-DLUDVSRJSA-N 498.348 4.884 0 1 JJAF c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Nc2ccc(CN3CCCC3)cc2)n1 653671264 DUWDBYDLGXYJED-OAQYLSRUSA-N 471.634 4.867 0 1 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653726378 IMMCHYZAOOQSBW-NFBKMPQASA-N 451.862 4.727 0 1 JJAF CC(C)(C)OC(=O)N1CCc2sc([C@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)cc2C1 962656348 AIZRIPGSPIHJCM-AJTFRIOCSA-N 493.629 4.778 0 1 JJAF O=C(O)[C@@H]1CCC[C@H](C[C@]2(c3ccc(F)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962731470 SIOLKLLCKGUXGI-FCYMRORQSA-N 463.471 4.996 0 1 JJAF COc1cccc2cc3c(nc12)[C@@](C)(c1ccc(OCC(=O)Nc2ccccc2)cc1)NCC3 963065073 IXEUEDFKJAYDMM-MUUNZHRXSA-N 453.542 4.670 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cnc3[nH]cc(C)c3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797073 WSSGZWYXUJYVHI-RUZDIDTESA-N 494.551 4.727 0 1 JJAF O=C1C(=O)N(c2ccncc2)CCN1CCCCCOc1ccc(-c2ccc(Cl)cc2)cc1 1857760255 NJSKFRDLDKORBN-UHFFFAOYSA-N 463.965 4.827 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CCCC(C)C)N4C3)[C@H]2[C@H]1C 2356316163 JZOBMNIMOVGNLH-VQZVBARFSA-N 469.622 4.822 0 1 JJAF CC(=O)O[C@@H]1C[C@@]2(C)C=CC[C@]3([C@@H]1[C@@](C)(C1CCCCC1)CC[C@H]3O)[C@]2(O)CCC1=CC(=O)OC1 2356354995 CFVXFEGNHCDLIS-TUDOWSDMSA-N 486.649 4.626 0 1 JJAF CCOC(=O)[C@]12CCCCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)N1CCCC1 203464726 FQLRBKYVKFDFDC-AMGIVPHBSA-N 487.040 4.751 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCc1ccccc1N 771750 WXPKOPKIPCIOPK-LADGPHEKSA-N 467.928 4.868 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCc2ccccc2N)cc1 773137 NTAGOPBVRUWMKI-UPVQGACJSA-N 466.944 4.536 0 1 JJAF O=C(O)c1cccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)n1 3917274 ZDAQQAXLIJTKNA-UHFFFAOYSA-N 453.523 4.711 0 1 JJAF C[C@]12C[C@H](NC(=O)N1c1ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc1)c1ccccc1O2 4056769 WOKQKVGNJBYWIW-CUBQBAPOSA-N 486.547 4.558 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153692 AXCMRIQGKLAJQM-JPZGVGIDSA-N 497.595 4.581 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4296503 BGEJWELTDWJCED-ILBGXUMGSA-N 480.948 4.644 0 1 JJAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2OC)[C@H]1c1cn(C)c2ccccc12 9560846 GHOBLDWAOBUECW-RRPNLBNLSA-N 483.568 4.753 0 1 JJAF CNC(=O)CN1CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 13455713 YURQMMUFTHDOOJ-CDNPAEQRSA-N 468.613 4.980 0 1 JJAF COc1cc(OC)nc(O[C@@H](C(=O)O)C(OCCC(C)(C)C)(c2ccccc2)c2ccccc2)n1 13756050 PPUGAGCZTJDLOJ-QHCPKHFHSA-N 480.561 4.722 0 1 JJAF CCCc1nc2cccc(C(=O)O)c2nc1Oc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832525 HYYMNDGKGBSYCF-UHFFFAOYSA-N 452.474 4.920 0 1 JJAF CC(C)=CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)C[C@H]2C1(C)C 14921015 ZUDBXDCWBRLISQ-PSQNJJQTSA-N 487.681 4.973 0 1 JJAF biogenic CC(C)[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 14973363 XXUIMTBEAXONLM-OAQYLSRUSA-N 465.660 4.856 0 1 JJAF in-vitro CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCc3ccccc3C2)[C@H]1c1c[nH]c2ccccc12 20154591 VQMRLPIQDUFUNM-URLMMPGGSA-N 492.623 4.643 0 1 JJAF Cc1ccc(NC(=O)N2CCN(Cc3ccc(Br)c(Br)c3)CC2)cc1 35974271 FTSBGXZWRZGEBB-UHFFFAOYSA-N 467.205 4.870 0 1 JJAF COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1 35998779 LHRSLSNYJPWXLS-UHFFFAOYSA-N 471.089 4.853 0 1 JJAF C[C@H]1CCC[C@H](C)N1CCCCCN1C(=O)[C@@H](c2ccc(C(=N)NO)cc2)Oc2ccccc21 40491946 KXHZDNSGEHMLAL-ZYLNGJIFSA-N 464.610 4.891 0 1 JJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCCO)c1ccccc1 40568371 JALYOEQAGVCURF-SFHVURJKSA-N 451.407 4.575 0 1 JJAF NCC[C@@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40894905 LFVNJRHXJWMHHS-QGZVFWFLSA-N 455.381 4.874 0 1 JJAF CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2COC2)C1 40952979 PZMOITHVAJIGRQ-APWZRJJASA-N 452.439 4.524 0 1 JJAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCCC(C)(C)C)c3cc(OC)c(OC)cc3n2)C1 82129631 VCZUBIRDHDVCHX-SFHVURJKSA-N 471.646 4.580 0 1 JJAF CCCCNC(=O)c1cnc(NCCc2ccc(OCC)c(OC)c2)nc1-c1ccccc1F 82151011 HPPSGISZWOHQER-UHFFFAOYSA-N 466.557 4.875 0 1 JJAF O=C(OCCCCn1c(C2CC2)nc2c(NCc3cccc(Cl)c3)ncnc21)C(F)(F)F 82181399 VXRDCZZYYJPHSO-UHFFFAOYSA-N 467.879 4.855 0 1 JJAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCCCOc3ccccc3)C2)C1=O 101645097 OIDMPIGNWLCSPG-XZOQPEGZSA-N 492.616 4.704 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2C/C=C/I 101985664 IFHWCFRFKGCQMZ-JOVJVUOISA-N 453.364 4.868 0 1 JJAF COc1ccc(N[C@@H](c2coc3ccccc3c2=O)c2nnnn2-c2c(C)cccc2C)cc1OC 103269342 UAYDXOPFLLYZNG-DEOSSOPVSA-N 483.528 4.604 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1 113881746 ZAOJHZGIRKVCBH-HXUWFJFHSA-N 476.360 4.787 0 1 JJAF CCC[C@H](Nc1cncc(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)n1)c1ccccc1 137475826 ABCUGQUZZDBPRM-VWLOTQADSA-N 473.621 4.549 0 1 JJAF CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1cccc2ccc(C(=N)N)cc12 141259941 BKHSHTISWVLYOB-LGPLSSKUSA-N 471.601 4.688 0 1 JJAF Cc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2CCOCC2)nc1C 142812767 HWTYXTGUJWOBHS-UHFFFAOYSA-N 458.537 4.780 0 1 JJAF O=C(O)C[C@H]1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1 169202097 GAFYPQKQPDKGNE-MRXNPFEDSA-N 460.456 4.636 0 1 JJAF O=C(O)c1cc(CC2=C[C@@H](C(=O)O)C(=O)[C@@H](Cc3ccccc3)C2)cc(Cc2ccccc2)c1O 169719944 WOCZGLNEQJSYPC-UKILVPOCSA-N 470.521 4.683 0 1 JJAF Fc1ccc(Cc2nnc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3c2CCC3)c(F)c1 201147308 XMTFYICRNSUTQD-UHFFFAOYSA-N 475.465 4.575 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1OC(F)F 205733026 GMVZSLZPAPKUEY-UHFFFAOYSA-N 473.910 4.729 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1cnc(-c2ccnc(C(F)(F)F)c2)s1 221909499 WGHDFKRAKKPLGU-NTZNESFSSA-N 482.463 4.870 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 255264611 SJJHQUNCXHGXSK-NSYRIIBJSA-N 456.623 4.605 0 1 JJAF Cc1cc(N2C(=O)c3nn(C(C)C)c(C)c3[C@@H]2c2ccc(Cl)cc2F)cn2c(C)nnc12 261185069 XDAXVUPUYYWFHA-NRFANRHFSA-N 452.921 4.974 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299876504 FVBJWVHGZUNUMP-HLMLHLEXSA-N 450.579 4.720 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299876865 GJSFHPKVAJMOSJ-DKRHUIDYSA-N 497.595 4.629 0 1 JJAF O=[S@](CCCc1nc2ccc(F)c(Br)c2[nH]1)c1ccc(Br)cc1 586959139 IVNOMAYECPRVRA-HSZRJFAPSA-N 460.166 4.967 0 1 JJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@]1(CCN(C(=O)OCc2ccccc2)C1)C3 586987939 IHNPXFVGXVHYNN-GDLZYMKVSA-N 462.505 4.988 0 1 JJAF CCn1cc(I)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)n1 586988531 KUQVHPYMSNUOTD-UHFFFAOYSA-N 467.266 4.640 0 1 JJAF O=C(O)[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc2O1 587323879 NHWPSELKTZSDPS-AWRGLXIESA-N 499.288 4.784 0 1 JJAF C[C@@]1(CCCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342542 OCDCHSINPODCGU-HOFKKMOUSA-N 459.473 4.725 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(Cc3ccccc3Cl)c1SCC(=O)O)O2 587409723 NXEKXFBOUWTVAR-IBGZPJMESA-N 471.966 4.667 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cnc3[nH]cc(I)c3c1)CC2=O 587469272 MMSHHRQRYDTQLB-HXUWFJFHSA-N 462.287 4.706 0 1 JJAF CCN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(Cl)c2)CC1 587546980 ROBQTIPUUZGPHK-JYFHCDHNSA-N 464.949 4.890 0 1 JJAF NC(=O)c1cc([C@]2(Cc3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587549976 UNAKPONIPWMXMN-GJZUVCINSA-N 474.900 4.572 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cn(C)nc3C)c(=O)c3ccccc23)c(O)c1 587663556 KWTFPORFIZRLPR-UHFFFAOYSA-N 487.604 4.906 0 1 JJAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(N)c1Br 587679617 RESCJNGBGIEVFQ-LZVRBXCZSA-N 458.169 4.739 0 1 JJAF COc1cccc(OC)c1CN1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587765524 CZVMFIVQJHJJTG-HNNXBMFYSA-N 463.391 4.631 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)N1 587765961 LMVQTJXYQRELOA-JLCFBVMHSA-N 469.395 4.508 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587794392 MIAKOWDTCUJXKN-ZLOXQWCVSA-N 489.341 4.588 0 1 JJAF Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3S(C)(=O)=O)c2)cc1 653759940 FPSMBJBKKLSKMH-DEOSSOPVSA-N 490.581 4.676 0 1 JJAF COc1ccc(N2C=C[C@@]3(c4ccsc4CCN3C(N)=O)[C@@H](Cc3ccc(Cl)cc3)C2=O)cc1 962710456 LYUJSSGHYUYPQN-BKMJKUGQSA-N 494.016 4.962 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]3(CS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 963030901 GCAREAHGKPOCBU-NDEPHWFRSA-N 472.610 4.723 0 1 JJAF Cc1ccnc2c1CCN[C@]2(c1cnc2ccccc2c1)c1ccccc1I 963068454 LHMZVSCBFGEVPJ-XMMPIXPASA-N 477.349 4.980 0 1 JJAF COCCOC[C@@]1(F)CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772587114 PLDVGXFOXHGNIU-HSZRJFAPSA-N 493.457 4.658 0 1 JJAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1 1772605653 UXXNKXDNVNRUHV-HSZRJFAPSA-N 495.505 4.580 0 1 JJAF CNC(=O)[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 1772651547 CXMNHDRTFZMUBC-QXONSOMPSA-N 457.937 4.637 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)C=Cc5ccccc5)[C@@H]4CC1)[C@H]32 2356481257 JQFSBYHMGGXYFT-DAUHHZGYSA-N 456.586 4.564 0 1 JJAF COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)CCC=C(C)CCCc1ccoc1)C(=O)OC 2356505587 JKWBGEZEBFVNFX-ICTDUYRTSA-N 478.626 4.910 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)O[C@@]1(C)CC[C@H]2[C@@H]2[C@H]1c1c(c3ccccc3n(C)c1=O)OC2(C)C 2356755588 YANWZWBOLGJFJO-SKEIIDCJSA-N 482.580 4.990 0 1 JJAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(c2cc(C)nc3ccccc23)CC1 95570574 JATLKCQDWWMOPU-HHHXNRCGSA-N 481.604 4.988 0 3 JJAF CCOC(=O)C[C@]1(CCc2ccccc2)Oc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 95571503 TWPOTOQJSMIKEA-SANMLTNESA-N 465.571 4.865 0 3 JJAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)c(OCCCOc2ccccc2)c1 3811198 SGWDWXVUTVSKRO-FCHUYYIVSA-N 485.577 4.667 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4036572 DVVAWXUUBUZUBI-BDYUSTAISA-N 457.574 4.820 0 1 JJAF COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCCc1ccc(Cl)cc1)C2 20579327 DPXYXRPQUFARLL-UHFFFAOYSA-N 465.937 4.522 0 1 JJAF Cc1c(-c2ccc(O)cc2)n2c3c(cccc13)O[C@@H](CCN1CCN(c3ccccn3)CC1)C2 26399691 HTPMPIMLAYJXTE-QHCPKHFHSA-N 454.574 4.691 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)O[C@]1(C)C[C@@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@H]2C1 28974917 TWTOZAQFMDPSKK-LCAWQGBYSA-N 468.553 4.980 0 1 JJAF COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1)C(=O)OC 40874690 XNPSWLTVIZNGCO-YOKPIKIZSA-N 478.626 4.910 0 1 JJAF CC1=C(C(=O)N2CCN(C3CCCCC3)CC2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 40936017 JCUSUXYWDATHEO-QHCPKHFHSA-N 474.436 4.956 0 1 JJAF S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1 43527169 KYOIMLLHKBBHOM-CMTIAEDTSA-N 462.707 4.638 0 1 JJAF biogenic COc1ccccc1CCNc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)n1 45192181 KJCLZMRDCWLUIL-DEOSSOPVSA-N 475.637 4.634 0 1 JJAF O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 45227263 WHPSMPMCMXLTHF-UHFFFAOYSA-N 451.517 4.631 0 1 JJAF CC(C)c1cccc2c1NC(=O)[C@]21N[C@@H](c2ccccc2)[C@@H](c2ccccc2)[C@@]12CN(C)CCC2=O 49067977 LSZPDVRBFKBRMG-VGGPVXIDSA-N 479.624 4.977 0 1 JJAF COc1cc(-c2nnc3n2CCCN3[C@H](C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 66103794 VZKJTPSJNUXRPA-OAHLLOKOSA-N 468.483 4.836 0 1 JJAF CCCCCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 66104029 TWVFYVBKIHXAPO-LJQANCHMSA-N 472.582 4.603 0 1 JJAF C[C@H](C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1 68247204 RPITWOWTHILVSI-IBGZPJMESA-N 476.573 4.681 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1 72139654 KETKPRGXQREOJN-UPRLRBBYSA-N 488.632 4.873 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(Br)cc3)nc(N3CC=CCC3)n2)cc1 82066769 PHYXLNBJUAXRHF-UHFFFAOYSA-N 468.355 4.813 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccccc3F)s2)cc1 82176096 CUHTZPMIEDHAJJ-UHFFFAOYSA-N 463.538 4.630 0 1 JJAF COc1cc(-c2nc3c(NC4CCCCCC4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82189107 FXSFEWQLXCQNQV-HXUWFJFHSA-N 464.614 4.827 0 1 JJAF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@@H](O)CC1 84714153 XHVQNPUWDKXKRO-VCOJJVJASA-N 458.683 4.613 0 1 JJAF COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(=O)c1ccc(OC)cc1O 85995011 VBKKRZLKAMZNRY-UHFFFAOYSA-N 473.481 4.617 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)C)cc2)c2c(c3ccccc3oc2=O)O[C@]1(O)C(F)(F)F 95564075 VDPQBRQFCNNNCG-WWEVIYMKSA-N 476.447 4.871 0 1 JJAF COc1cccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC 100277470 MOVLYBFLOWOPJL-RTWAWAEBSA-N 490.537 4.679 0 1 JJAF CN(C(=O)CCc1ccccc1)[C@@H]1CC[C@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1 101503979 NPBSNTUICXFOJZ-WKNQFTJWSA-N 458.646 4.932 0 1 JJAF Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O 103236941 HQYISXOLZSBYHR-UHFFFAOYSA-N 485.949 4.641 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)[C@@H]1CCCN1CC2 113109266 LQGBWJGJTAOBDA-QFIPXVFZSA-N 478.955 4.789 0 1 JJAF CCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821064 JANIOAYQNYPQSP-HNNXBMFYSA-N 463.365 4.788 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2SC)c1 148584333 YCVQQORGOKSWJU-UHFFFAOYSA-N 462.579 4.647 0 1 JJAF CN(C)CCCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311833 QYLCQESZNMYESM-GQCTYLIASA-N 477.009 4.606 0 1 JJAF CC(C)N1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1 169311846 KGXQLGRCQSUQHW-ONEGZZNKSA-N 489.020 4.748 0 1 JJAF Cc1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693404 GQWDJKWIDDTETR-OAQYLSRUSA-N 497.477 4.886 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC(C)C)c2)nn1 199368400 AUXAQWRWLDBOGS-UHFFFAOYSA-N 459.554 4.996 0 1 JJAF COc1ccc(C(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 205355656 VQDHIAKPOLBMBP-NYYWCZLTSA-N 462.449 4.594 0 1 JJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cn2ccnc2c(N2CCOCC2)n1 220740453 QUBAZPBETZNQAE-UHFFFAOYSA-N 481.478 4.812 0 1 JJAF CC(C)c1nn(-c2ccc(C(N)=O)cc2NC2CCC2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c12 222995223 VTXPSWVUYXMEBT-UHFFFAOYSA-N 494.603 4.798 0 1 JJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cc(F)cnc34)CC2)[C@H]1c1ccccc1 261143340 NKPDQKILCAOJCZ-YDHSSHFGSA-N 462.525 4.782 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(CSc4nc(-c5cccnc5)no4)[nH]c3c2)cc1 586966910 KWSJGDARYGWBOF-UHFFFAOYSA-N 459.487 4.879 0 1 JJAF Cc1cc(F)c2[nH]c(-c3ccc(I)c(I)c3)nc2c1 587179109 QITWNPZJCSOLDJ-UHFFFAOYSA-N 478.046 4.887 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc3cccc1c23 587209725 TYNXQNIRWSAXFM-SFHVURJKSA-N 470.550 4.571 0 1 JJAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336328 MUVJIFVLURAQEL-VPUSJEBWSA-N 461.489 4.941 0 1 JJAF COC(=O)c1ccc(OCCCOc2cccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1 587439746 CKPMKBLCVKUJKR-GIGWZHCTSA-N 488.536 4.993 0 1 JJAF O=C1C[C@H](c2c(I)cnn2[C@H]2CCCCO2)Oc2c1ccc1c2CCCC1 587503978 JGXAWMUTTOPTPG-RTBURBONSA-N 478.330 4.772 0 1 JJAF O=C(O)/C=C\C1=COc2ccc(Cl)cc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587552481 RTQQVUUBZDOSSZ-UAHBCFLNSA-N 462.841 4.820 0 1 JJAF O=C(O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587608301 KVHITZCZOQGWPK-NEKDWFFYSA-N 464.429 4.540 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=Cc3cc(Br)ccc3C2=O)N1 587682950 MMBPJFJWQBGSOP-OVWNDWIMSA-N 451.133 4.990 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc3ccccc3c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587811303 WMLWYDKEKJBWBF-JBEBIEQOSA-N 470.338 4.917 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(O)cc1OC[C@@H]2c1ccc(O)cc1 587837127 ZOLQDDCZFYKYMI-HSXVRECUSA-N 470.338 4.953 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2c(-c3ccccc3)[nH]oc2=O)N1 962708582 ZSOLNPBLHNYFQS-CJFMBICVSA-N 498.432 4.684 0 1 JJAF CCOC(=O)CCCCCC[C@]1(c2cc(OC)cc(OC)c2)NCCc2c1c(C(C)C)nn2C 962906205 FFFMUMAQBWFZAM-HHHXNRCGSA-N 471.642 4.854 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cccc(CN3CCC3)c1)(c1ccc(F)c(Cl)c1)NCC2 962922763 HKJHMBJUVVLEPQ-MUUNZHRXSA-N 478.011 4.824 0 1 JJAF Cc1cc(F)ccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962925366 MFARHSSFNRJXAH-FIPFOOKPSA-N 481.612 4.602 0 1 JJAF COc1ccc(C2=COc3cc(OC)cc(OC)c3[C@@]23N[C@H](C)Cc2c(OC)ccc(OC)c23)cc1 963632035 DXVBDEAUXPJUHY-CQGGRAHPSA-N 489.568 4.941 0 1 JJAF CN(C)C(=O)[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 1772577642 JEBVYMGFQXBZPW-WVQHILGCSA-N 471.964 4.980 0 1 JJAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](N[C@H]1CCc2ccccc21)C3 1772590661 PSJADNCFUGFBRC-UGKGYDQZSA-N 457.599 4.649 0 1 JJAF NS(=O)(=O)c1cc(NC(=O)Cc2c(F)cccc2Cl)ccc1Oc1cccc(Cl)c1 1857548476 OVAMQESCERMHIF-UHFFFAOYSA-N 469.321 4.753 0 1 JJAF Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(OCCN(C)C)c1 1857585499 OZVJHVPJVSXUFF-UHFFFAOYSA-N 480.568 4.978 0 1 JJAF O=C(c1ccc(-n2cccn2)nc1)N1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 1857633772 WTZFXLNWPNOPOC-UHFFFAOYSA-N 451.574 4.574 0 1 JJAF CC(=O)[C@]1(C)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C 2356384781 NEMORAKKZOYJKL-XMFAMGLDSA-N 460.699 4.979 0 1 JJAF COC(=O)c1[nH]c(C(=O)OC)c2c1-c1c([nH]c3ccc(Cl)cc13)[C@]21CN(C)c2ccc(C)cc21 2356456420 CMBHSSCADGOBHB-SANMLTNESA-N 475.932 4.796 0 1 JJAF C[C@@H]1CC[C@H](C(C)(C)O)OC(=O)[C@@]23C[C@H](O)[C@H]1[C@@H]2CC[C@]12C[C@]14CCC(=O)C(C)(C)[C@H]4CC[C@H]32 2356663725 TUDOHQGBRAJKKO-DTMJEYAISA-N 472.666 4.668 0 1 JJAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4210038 JXSNVOIEHZQQNU-MZKUHISZSA-N 487.987 4.884 0 1 JJAF CCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1 8588821 UUKIQLKZQNARDB-DEOSSOPVSA-N 474.586 4.584 0 1 JJAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)C 13472277 CRIWBXJFUHWAHL-ZEQRLZLVSA-N 484.662 4.766 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13739896 SFXSYZVVJJLJLE-XPLSERNMSA-N 483.608 4.695 0 1 JJAF O=P(O)(O)[C@@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 26005736 PIBUIEXHVFJHNQ-UIOOFZCWSA-N 499.511 4.640 0 1 JJAF in-vivo Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(Sc3ccccc3)nc21 26830091 YADFTYIZGLYJJX-LJQANCHMSA-N 476.583 4.593 0 1 JJAF CC1=C(C(=O)O)[C@@H](c2ccc(OCCCOc3cccc4[nH]c5ccccc5c34)cc2)NC(=O)N1 28706655 JWLPWMIYHMSUBT-RUZDIDTESA-N 471.513 4.882 0 1 JJAF CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cccc(OC5CCOCC5)c4)CC3)[C@@H]1C2 28708708 COPKTYBSUOGVHB-CPJSRVTESA-N 453.627 4.823 0 1 JJAF COc1ccc(CCC(C)(C)NC[C@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1 29236315 CLWDWZKQNSECAS-UDFXALJUSA-N 450.579 4.903 0 1 JJAF COc1ccc(S(=O)(=O)N[C@@H](CCCCCC(C)=O)c2ncc(-c3ccccc3)[nH]2)cc1 40894868 NRUNYCANELBGLE-QFIPXVFZSA-N 455.580 4.644 0 1 JJAF C[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccc(Cl)cc1 40918365 OIODEYGULCNQIN-WBYKHBECSA-N 488.459 4.707 0 1 JJAF CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC(C)C)cc1 40933772 BBBLYZCYWLNHFC-UHFFFAOYSA-N 480.652 4.967 0 1 JJAF Cc1ccc(OC(=O)Nc2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cc1 42890433 OZAYVSZVQPANBZ-QHCPKHFHSA-N 496.541 4.893 0 1 JJAF Cc1cc(OCCCN2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 45337305 JOWPTEYZLVELTA-HXUWFJFHSA-N 468.395 4.579 0 1 JJAF CCCCCC1(CCCCC)O[C@H]2C=C(CO)[C@]3(O)[C@@H]4OC(C)(C)O[C@@]45CCC[C@@H]4[C@@H]1[C@@H]2[C@@]453 64527502 UEUBYTAWPCONIA-ZCLBMETISA-N 460.655 4.884 0 1 JJAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N2 82205775 NCRHKRABBXVYIL-WOJBJXKFSA-N 487.387 4.592 0 1 JJAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95874124 VIZHJISNSIYMSS-OYUWMTPXSA-N 459.565 4.949 0 1 JJAF COc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3ccco3)c(OC)c2)cc1OC 96922519 QUYUEWPTJHPDMY-PMACEKPBSA-N 452.503 4.572 0 1 JJAF COc1cc(C(=O)N2CCC[C@H](NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225513 VHJHQIUVZGLTNI-NRFANRHFSA-N 472.511 4.603 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 104550830 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Nc1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 587252342 YJXCKUDORQXGBU-UHFFFAOYSA-N 488.491 4.780 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335996 MZSWVQKKVWYPKD-DIJZJMTMSA-N 485.552 4.969 0 1 JJAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N(C(C)C)C(C)C 587386487 JQRFATVRDBIWIX-QHCPKHFHSA-N 454.567 4.707 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587510044 VUUIRTRYAOKBJM-DEOSSOPVSA-N 460.448 4.967 0 1 JJAF Cc1cccn2c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCC(C)CC3)nc12 587523778 HORGDTNXYYLIIQ-QHCPKHFHSA-N 457.574 4.825 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2ccc3c(c2)OCCO3)nc2ncccn12 587589292 UKGAJSKUMAAUSX-WXVAWEFUSA-N 493.475 4.576 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ccc(Cl)c(C(=O)O)c3)c(=O)c3ccccc23)c(O)c1 587666583 YWURRJYVISQCNO-UHFFFAOYSA-N 463.921 4.956 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587834968 URVTUWJZUKJQNH-BUBHHJDNSA-N 468.322 4.678 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587840827 MUHQXPZFLIBXPB-QKKBWIMNSA-N 463.372 4.559 0 1 JJAF COC(=O)c1c(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)sc2c1CCC2 587856531 IFZJITLLMIRLGX-KPWVOAKYSA-N 495.414 4.703 0 1 JJAF COc1ccc(-c2cccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2C)c(OC)c1 587931160 ZIPPFMGNQGRCNF-UHFFFAOYSA-N 454.530 4.978 0 1 JJAF COc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23NCCc2cc(C)c(F)cc23)c(OC)c1 962377845 STSUCNWSHOEVSG-JIPXPUAJSA-N 470.585 4.917 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]1(c1ccccc1)[C@H](N=O)C(=O)Nc1cccnc1 962400138 SOICQPCLQQBQQT-AOYPEHQESA-N 471.586 4.557 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1nc(N(C)C)n(-c3ccc(F)cc3)c1Cl)N(C)[C@@H](C)C2 962572662 PZPDILMQJRCZAO-FPTDNZKUSA-N 458.965 4.714 0 1 JJAF O=C(O)CCC(=O)CC[C@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959204 QNHWQMYNRAPNFE-RUZDIDTESA-N 475.507 4.815 0 1 JJAF COc1ccc([C@]2(C[C@H](C)CC(=O)O)c3ccsc3CCN2Cc2cccnc2)c(OC)c1 962999444 RTVNNTIHZJKKER-WXTAPIANSA-N 466.603 4.963 0 1 JJAF O=C1Nc2cc(Br)c(Br)cc2[C@]12c1ccc(F)cc1C[C@H]1CCCN12 963110012 QMTJSGKVMGTLHG-CWTRNNRKSA-N 466.148 4.567 0 1 JJAF COc1ccc([C@@]2(CCCCC(=O)O)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963170928 AYIZKMHEUPBCOV-DENIHFKCSA-N 485.886 4.855 0 1 JJAF C[C@]1(c2ccc(NC(=O)C3CC3)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191851 ZKGNFKPEHZLTBW-GHTZIAJQSA-N 452.860 4.570 0 1 JJAF C[C@@]1(c2ccc(Oc3ccc(Cl)cc3Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226908 YLAQMPWNSNBGJC-ZYLNGJIFSA-N 497.382 4.530 0 1 JJAF CC1(C)CCN([C@@H](CNC(=O)c2cccc(F)c2Cl)c2cnc(C(F)(F)F)nc2)CC1 1772582778 JBDDHEGKDAAAOS-INIZCTEOSA-N 458.887 4.881 0 1 JJAF O=C(NN1C(=O)CCS[C@@H]1c1ccc(Cl)cc1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772637824 ATTSQJTYSPTDLN-HXUWFJFHSA-N 481.883 4.509 0 1 JJAF CCCCN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21 1857568980 GYVLOSBDZGPQLE-LFPIHBKWSA-N 484.387 4.969 0 1 JJAF COc1ccc(Cn2nc(C)cc2Nc2cc(O)cc(O)c2C(=O)N(C)Cc2ccccc2)cc1 1857578930 ARSDXRPTTPUUBH-UHFFFAOYSA-N 472.545 4.675 0 1 JJAF C[C@H](CC(=O)[C@H](O)C(C)(C)O)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(=CC[C@H](O)C4(C)C)CC3=CC[C@]12C 2356489562 BLFKBZDMCGJGMK-JBKPSTCQSA-N 484.677 4.699 0 1 JJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@H](CCC3=CC(=O)O[C@H]3O)C(=COS(=O)(=O)O)CC[C@@H]12 2356869175 XJAHYWMEEPSAKY-DDLOUCHKSA-N 482.639 4.930 0 1 JJAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776712 SIUNSZOBBDSRGY-JOCHJYFZSA-N 451.636 4.921 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 4053951 KUCSBGIEFYHSJR-LADGPHEKSA-N 495.373 4.875 0 1 JJAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/[C@@H](C)n2oc(=O)[nH]c2=O)c1 13558133 YJTVOCPDLIPFMZ-PSKZRQQASA-N 487.434 4.965 0 1 JJAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 13760927 WQULYWDOIINWGJ-SANMLTNESA-N 482.584 4.942 0 1 JJAF COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(N)ccc4F)cc3)cc2[nH]1 14965508 KOBWXOJJEJSUST-UHFFFAOYSA-N 450.430 4.899 0 1 JJAF 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COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2OC)cc(OC)c1 4080542 NPJJNJKENVXXLT-AOYPEHQESA-N 494.975 4.817 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215232 XWNOWTMDGIBLCU-BYXVTNLJSA-N 452.595 4.819 0 1 JJAF COc1cccc(CNC(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CCCC2)c1 8609078 QUQAZBWXIQABMP-UHFFFAOYSA-N 476.552 4.686 0 1 JJAF CN(C)C(=O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442091 MKNJXDNFBZJSIE-LJQANCHMSA-N 478.442 4.599 0 1 JJAF O=C(CCCN1CCN(C(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 13820535 LUVYIFHCURAHPR-NDEPHWFRSA-N 485.653 4.736 0 1 JJAF COc1ccc(N[C@@H]2Oc3cc4c(cc3[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2C)OCO4)cc1 17255474 XWPTTYCGUZLNFK-OIULMMOXSA-N 465.502 4.745 0 1 JJAF O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 25984172 KVWMHJWVMWYMFJ-MHZLTWQESA-N 486.641 4.763 0 1 JJAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O 26820798 GQJAVNFENAKQBP-NFBKMPQASA-N 495.428 4.678 0 1 JJAF O=C(O)C1=Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2NC(c2cccnc2Cl)=N1 27887910 DHUWNGUDRULOKY-UHFFFAOYSA-N 488.718 4.987 0 1 JJAF O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2 28397148 PQYGSGMXFJNDPV-HSZRJFAPSA-N 490.648 4.533 0 1 JJAF C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1ccc(C)nc1N 28976193 XGIWXNSNFQGLHK-GFMRDNFCSA-N 489.597 4.983 0 1 JJAF Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1 38454856 JMJJALVWBXMBRZ-QFIPXVFZSA-N 484.552 4.850 0 1 JJAF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)cc12)c1ccccc1 43195190 BNNHALXHKHKDOT-QGZVFWFLSA-N 472.549 4.802 0 1 JJAF CC(=O)Nc1nonc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F 45338904 RXSKTOCBAVDVMI-UHFFFAOYSA-N 460.828 4.597 0 1 JJAF O=C(O)CC/C=C/CC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1N1CCOCC1 59596530 IOFUFYLETVNNRF-FTIQGWIFSA-N 477.601 4.730 0 1 JJAF in-vitro O=S(=O)(CC1=NCCS1)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1c1ccccc1 72119785 YKIIQNLUMXKPAB-JWQCQUIFSA-N 461.612 4.581 0 1 JJAF CC(=O)NCCn1c(-c2ccsc2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189162 NANJDQNQNIGVNH-UHFFFAOYSA-N 475.405 4.652 0 1 JJAF C[C@H](NC(=O)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1)c1ccc(OCC(F)(F)F)cc1 95557157 RJNKNDSSHJFMOQ-GAJHUEQPSA-N 483.490 4.640 0 1 JJAF O=C([C@H]1CCCN1C(=O)Nc1ccc(F)cc1)N1CCC(c2noc3cc(F)ccc23)CC1 95594661 XYPNYJPVRHQTTK-HXUWFJFHSA-N 454.477 4.509 0 1 JJAF COCc1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc([C@@]2(C)CCSC(N)=N2)c1 96174325 CWSPCNJAYNLGIT-HXUWFJFHSA-N 453.486 4.651 0 1 JJAF CC1(C)C[C@H](O)[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CCC(=O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 96913226 YETGYQIKUDKAEF-BCTIHHIESA-N 486.693 4.712 0 1 JJAF Cc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SCC(=O)NCc4ccco4)nc(O)c32)cc1 102772232 GNDXBJLHMLYAGK-FQEVSTJZSA-N 476.558 4.706 0 1 JJAF O=C(Cn1cc(C2(O)CCCC2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 103226781 FNOOLSYXGNXVQP-UHFFFAOYSA-N 460.481 4.888 0 1 JJAF CC(C)(C)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F 117297978 FEXPYCZCEWDYGG-KOUNCHBCSA-N 483.603 4.849 0 1 JJAF CC(C)OC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCF 136690544 DNRUKMHRMHWNMH-ZSYWTGECSA-N 459.343 4.539 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H](C)c1ccncc1)CC2 144084877 FHMFRVORAHASTM-KRWDZBQOSA-N 462.521 4.602 0 1 JJAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(/C=C/P(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1 146029664 NXFMLDQQDMMGSN-DVZRSZBPSA-N 493.562 4.649 0 1 JJAF CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@@H]32)cc1 169691877 GNYCEAVTSWDNBD-GHTZIAJQSA-N 452.894 4.542 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@H](Cn5ncc6ccncc65)C4)cc23)ccn1 200856837 IFSBLPPYBHEATN-PGRDOPGGSA-N 465.561 4.667 0 1 JJAF CCOC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(OC(C)C)c(F)c2)nc1=O 204094999 BTFYMINAMPTEPW-UHFFFAOYSA-N 459.905 4.792 0 1 JJAF COc1cn([C@@H](C[C@H](C)F)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 220708010 ZQIKHBBWQGREQS-QKKBWIMNSA-N 497.910 4.675 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(CCc2ccc(O)cc2)ccc1N 223384192 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C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61898271 IOFPDBAIJLRZND-QFIPXVFZSA-N 482.524 4.649 0 3 JJAF COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=N[C@@H]1c1ccc(Cl)cc1 199422207 KABJUZNSGOBJNN-LJQANCHMSA-N 451.876 4.938 0 3 JJAF Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccn3)CC2)CC1 3943031 QLHFHZYYINJDOP-UHFFFAOYSA-N 499.659 4.629 0 1 JJAF CN(CC(N)=O)[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 36324379 GUZKLWUGCGHFHH-IRFCIJBXSA-N 474.445 4.973 0 1 JJAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc12 53229227 UUQDXDINAPCENI-UHFFFAOYSA-N 480.590 4.556 0 1 JJAF C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 64469035 WLRBBKMWBNEBAR-WXRQRNGESA-N 458.639 4.684 0 1 JJAF CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 72172328 DJROYZFQFMCFLD-XMMPIXPASA-N 462.546 4.645 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc(C)cc3)n2)C1 82069473 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OC[C@H](CN1Cc2ccc(C(F)(F)F)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1 89455460 QRWILOLSJSALOC-FQEVSTJZSA-N 463.475 4.542 0 1 JJAF O=C([C@@H]1CCCN1C(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1 95593021 JOPFRRSPOCYUSX-FQEVSTJZSA-N 470.545 4.673 0 1 JJAF COc1ccccc1N1CCCN(CCCCNC(=O)c2cccc3c2-c2ccccc2C3=O)CC1 96270626 MWNMVEFIIAOCJG-UHFFFAOYSA-N 483.612 4.629 0 1 JJAF CC/C=C/[C@H]1C/C=C/C=C\[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1 102905332 OYPWVSHNWVXFOC-NUOKWNRSSA-N 456.623 4.740 0 1 JJAF O=c1c(Cc2ccccc2)cc(-c2ccccc2)nn1CCCN1CCN(Cc2ccccc2)CC1 103219291 OPTOOUYHCUEDTN-UHFFFAOYSA-N 478.640 4.709 0 1 JJAF COc1ccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1 117511908 GUDQJFKBBOAOIC-OAHLLOKOSA-N 484.478 4.919 0 1 JJAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)N3C[C@@H]3C)c2)cc(-c2ccc3ncsc3c2)n1 141810192 ARFHQLKLKKOGCX-ZULPRLBZSA-N 459.575 4.844 0 1 JJAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCc3ccc(F)cc3)c2)c1 146688059 YALQAUZSXADMLL-UHFFFAOYSA-N 453.857 4.916 0 1 JJAF C[C@@H]1Cc2c(C(N)=O)nn(-c3ccc(F)cc3F)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21 150214839 GQUMWHLSIPRTCI-GFCCVEGCSA-N 493.901 4.877 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C/C=C\C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 169292865 ROFAAPRTXVOLLR-HLGYTFMRSA-N 475.651 4.652 0 1 JJAF C[C@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C\C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C 169294477 VHDCLXBXMSVMBZ-ULNANLCNSA-N 483.008 4.834 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)F 169694960 PUPOXPGISMEVTO-PMACEKPBSA-N 468.456 4.831 0 1 JJAF O=C(NCc1ccccc1)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207104704 PUQDJSJQYBFWCD-OAHLLOKOSA-N 487.610 4.759 0 1 JJAF O[C@@H](COc1cccc(-c2ccc3ncn(C4CCOCC4)c3c2)c1)CN1CCc2ccccc2C1 220085711 RKHWHWINOLDREA-HHHXNRCGSA-N 483.612 4.853 0 1 JJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N)nc(N2CCOCC2)c1 220680015 BYOVYFARSYCHOS-UHFFFAOYSA-N 456.468 4.747 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)[C@@](C)(CO)[C@H]2CC4)O1 257414578 FGFZDTLKZFGANR-NHQOFDTASA-N 474.682 4.567 0 1 JJAF endogenous,in-man COC(=O)[C@@]1(Cc2cccc(F)c2)N=Cc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299837734 PIRFXIHEGRCRCW-QHCPKHFHSA-N 468.410 4.598 0 1 JJAF CCOc1cc(-c2ccc3[nH]cc(C(C)=O)c(=N[C@H]4CC[C@H](N)CC4)c3c2)cc(Cl)c1O 473215526 XNSWFIFFYGETGO-IYARVYRRSA-N 453.970 4.966 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(Cl)c2[nH]1 586937706 SCLTZFSMXSTWRR-AWEZNQCLSA-N 474.833 4.752 0 1 JJAF CN(C)c1ccc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)nc1 587194345 DJRABKRLVUFOCT-UHFFFAOYSA-N 461.469 4.511 0 1 JJAF COC(=O)CCc1c(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccn12 587586477 IKZMKCCIBLFCQY-SQHAQQRYSA-N 457.482 4.762 0 1 JJAF COC(=O)Cc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1OC2 587607578 IBPLZYFKPSVRCE-OFSOJUDTSA-N 494.499 4.906 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)c1ccco1 587619657 YKHBIUFQSUEPOP-RDGATRHJSA-N 458.422 4.916 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CC(=O)OCC)c(=O)c3ccccc23)c(O)c1 587663123 VLLNDIQFYCQVDD-UHFFFAOYSA-N 479.577 4.769 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(Cl)cc2)(C(=O)NC2CC2)N1 587703521 QRTHOBZONZARDC-IPQOISQHSA-N 479.777 4.523 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OC)c(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805625 GSWNKXAFLWKLDP-JLCFBVMHSA-N 450.348 4.636 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn2cc(Br)c(C)cc2n1 587860991 IMSIEADVCYNXIK-UHFFFAOYSA-N 479.256 4.985 0 1 JJAF COC(=O)c1cc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cn1-c1ccccc1Cl 962630685 NUGZAMLSZNWKAY-OWJWWREXSA-N 454.954 4.900 0 1 JJAF Cc1sc(-c2ccc(O)cc2)nc1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962702372 LKGHJAUAFMZTHC-UWJYYQICSA-N 466.456 4.844 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c[nH]c3nccc-3c2)N1C(=O)c1ccc(Cl)cc1 963009654 FZGTWBAVUQEMOZ-GMAHTHKFSA-N 470.916 4.890 0 1 JJAF CO[C@@]12C=C[C@]3(C[C@@]1(C)[C@H](O)c1ccccc1)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 1772593148 NZCUONOJSJVNOY-GTOCLMDWSA-N 485.624 4.516 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2cc([C@@H]3CCC(=O)N(C)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772608597 LMRULKQGHRURQF-CRAIPNDOSA-N 480.971 4.950 0 1 JJAF Cc1cc(-n2cc(CNc3ccc4c(=O)n(-c5ccccc5)c(C)nc4c3)nn2)cc(C)c1C 1857593899 JANGFWFGXLEHEU-UHFFFAOYSA-N 450.546 4.812 0 1 JJAF Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cc(F)cnc45)C3)n2-c2ccccc2F)n1 1911571955 ITIZYYXRCNBXRH-SAABIXHNSA-N 497.509 4.535 0 1 JJAF COC(=O)[C@](O)(C[C@@H](C)CCC=C(C)CCCC(C)=CCCc1ccoc1)[C@@](C)(O)C(=O)OC 2356599060 MHRVDVNDBGMQTP-WDDWZANVSA-N 478.626 4.910 0 1 JJAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)NC1CCCC1 2356741746 OXJRMNAHRVBBRO-LUNOPBOFSA-N 474.692 4.736 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2CC=C3[C@@H]4CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@]4(O)CC[C@@]32C)OC1=O 2356871366 XZYMFAZTSSWKHD-ZUBOTUOXSA-N 484.633 4.641 0 1 JJAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H]1CCc2ccccc21 786143 JTPULEQHTXODBA-STXQHDJLSA-N 490.644 4.608 0 1 JJAF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788498 HCSGRPYEQGZEHO-PGRDOPGGSA-N 487.383 4.745 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206561 NXEYTWCVEAUBLU-FPOVZHCZSA-N 452.357 4.682 0 1 JJAF C/C=C\[C@@H](CC(=O)NCCc1cn(C(=O)OCc2ccccc2)c2ccccc12)CC(=O)OC 5923574 JCHSFHOCEMWGDI-KFIPLBNNSA-N 462.546 4.630 0 1 JJAF COc1cc2c(cc1OCCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=C[C@@H]1CCCN1C2=O 5939730 WKVYSVHKRDKKEU-IBGZPJMESA-N 497.551 4.624 0 1 JJAF COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2 12078236 GHGBYGIFJLFZRX-UHFFFAOYSA-N 486.572 4.544 0 1 JJAF COc1ccc([C@@H](O)CNCCc2c[nH]c3ccc(Br)cc23)cc1Br 13385565 IAVFUFSZGXLMGT-SFHVURJKSA-N 468.189 4.567 0 1 JJAF biogenic COc1c(OCC=C(C)C)c(OC)c2oc(-c3ccc4c(c3)OCO4)c(OC)c(=O)c2c1OC 15271809 BIFYLTRGPHBXLP-UHFFFAOYSA-N 470.474 4.568 0 1 JJAF biogenic Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1 26658515 CVKQGSBGAGUZJD-NRFANRHFSA-N 493.966 4.901 0 1 JJAF CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 29125197 ZYTKATDUSQSLFA-UHFFFAOYSA-N 484.556 4.605 0 1 JJAF Sc1nnc(CO[C@@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1-c1ccccc1 40402272 GWHFAIPDWDTWLB-NRFANRHFSA-N 489.992 4.821 0 1 JJAF Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)s3)nc12 45334878 PKAYYGYPMRLYON-UHFFFAOYSA-N 470.602 4.520 0 1 JJAF Oc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)ccc1F 49068280 KRSYZLFRSXTAHG-UNMCSNQZSA-N 478.531 4.521 0 1 JJAF CCOC(=O)SC1=N[C@H](c2ccc(OC)c(OC)c2)C(=O)[C@@H](c2ccc3c(c2)CCCC3)N1 49088947 QEUDUERPIHXUKV-FGZHOGPDSA-N 468.575 4.783 0 1 JJAF O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12 64512741 NJHDFBWEGMPSBV-UHFFFAOYSA-N 488.125 4.971 0 1 JJAF CC(C)[C@@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1 73222586 CFBPGZPEYBPNJG-HSZRJFAPSA-N 468.001 4.868 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)O)co2)cc1 82074178 STUJQEXJLKAOAV-QHCPKHFHSA-N 466.534 4.701 0 1 JJAF COc1cc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144285 SBVHZAUYPJDTRF-UHFFFAOYSA-N 494.567 4.589 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CC[C@H]2CCCN2C)cc1 82188017 HJPIWGZZMOMSSP-HYBUGGRVSA-N 498.631 4.980 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccc(F)cc1)[C@@H](C)CO2 95686983 OQXAWXFTCVHZEP-BVFVYWQFSA-N 499.627 4.571 0 1 JJAF COc1ccc(C(=O)Oc2ccc(C[C@H]3COC[C@@H]3Cc3ccc(OC)c(OC)c3)cc2OC)cc1 96922516 UTKTYGFPMMVFMO-GOTSBHOMSA-N 492.568 4.988 0 1 JJAF COc1cccc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC 100277473 MOVLYBFLOWOPJL-LEWJYISDSA-N 490.537 4.679 0 1 JJAF COc1cc(Cl)cc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 100919198 BOXMLADZYBZPKU-BOVDGQEDSA-N 488.072 4.889 0 1 JJAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CCc1ccccc1)C2)c1ccccc1 101396434 BNLKNBFOHOWIDK-IMRLWEKHSA-N 494.635 4.625 0 1 JJAF O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1 116826036 DSJBLNQBTFEBSJ-HKUYNNGSSA-N 486.469 4.731 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCC(=O)O 169695092 ZQVMLJYLJAUYHT-PKTZIBPZSA-N 491.565 4.767 0 1 JJAF O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724962 ADIHLQVAMJMPDL-PBHICJAKSA-N 477.323 4.578 0 1 JJAF O=C(NCCc1c[nH]c2ccc(N3CCOCC3)cc12)c1ccc(Cc2cccc(F)c2)cc1 205316165 TVEGKUWFJHHQAL-UHFFFAOYSA-N 457.549 4.707 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 208225178 UVZJTIHJRLNZMD-HWBMXIPRSA-N 493.357 4.764 0 1 JJAF CCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 299821774 GMUDNMBCWIAZTE-LJQANCHMSA-N 488.660 4.953 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299876505 FVBJWVHGZUNUMP-SODSZRCFSA-N 450.579 4.720 0 1 JJAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H]1CCc2ccccc21 299879951 LMUXTSQRQGWLFY-ZODMCCGTSA-N 493.673 4.787 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(S)nc(S)nc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587058341 YGBLDTLRELHNRE-ZDUSSCGKSA-N 494.429 4.802 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(F)cc1 587169984 GXBVQIJRTLMECA-UHFFFAOYSA-N 477.852 4.645 0 1 JJAF CC(C)COc1cc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2cc1Br 587193989 VXCBNGKVZJWGAS-UHFFFAOYSA-N 474.399 4.880 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(F)(F)C1 587331449 JNFHIVLLQSZITI-AUSIDOKSSA-N 463.452 4.905 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(I)c1)[C@@H](C2)C3=O 587430232 ZNYIGDWYBUAAFU-SUMWQHHRSA-N 471.088 4.551 0 1 JJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1I 587568715 ITFGBWDBLRYDQK-KNQAVFIVSA-N 488.277 4.882 0 1 JJAF CCn1ncc(C(=O)C[C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587703308 GJPWCQIELJJJEP-YPMLDQLKSA-N 462.285 4.678 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587770103 CCZYJSFADCSRMK-JLXHKYTDSA-N 453.396 4.985 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)Cc3ccc(OC)c(OC)c3)[nH]c2c1 587925710 HEVRDVYBGZUBMB-MRXNPFEDSA-N 481.574 4.736 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@@]1(CCC2)c2cccc3c2C[C@@H](CNC(=O)OC(C)(C)C)N1C3 962638096 PRJGUPNYGDXJRZ-HMILPKGGSA-N 480.605 4.557 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(C(=O)c4ccccc4N[C@@H]3c3ccccc3)N12 962664700 KEQRSJJBXJZOMY-SUHSUELASA-N 463.537 4.578 0 1 JJAF CC(=O)OC1=C(c2ccccc2)Oc2ccccc2[C@@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962728915 FZQAWPUHUFCDKF-HFZDXXHNSA-N 479.454 4.900 0 1 JJAF COc1ccc(F)cc1[C@@]1(C[C@@H](C)CC(=O)O)c2cccc(Br)c2CCN1C 963281280 RBLXYAWZVCGEIU-RCDICMHDSA-N 450.348 4.829 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCOc3cc(O)c(Cl)cc32)N1C(=O)c1ccccc1 963414349 KDGWQYPOWORXMG-KDYSTLNUSA-N 488.927 4.705 0 1 JJAF O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1 1857602673 HBHUKBPASALWHO-UHFFFAOYSA-N 498.413 4.961 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCC(F)(F)F)cs2)cc1 1857633685 YJMHFNASAXNXNH-UHFFFAOYSA-N 484.521 4.726 0 1 JJAF CC1=CC[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(O3)[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12 2356504349 NQSCDPXIHHPPLC-RXOXVZDYSA-N 452.595 4.583 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)C[C@H](O)[C@H](C)CC=C1 2356751538 PXFQCMVJCUZHDH-TYVKFHQSSA-N 475.651 4.796 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C)[C@@H]1C[C@H]1C 2356803608 XGXXRLADLVHBJH-HPKISBGFSA-N 460.699 4.691 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)cc1OC 767861 NVSNTDHPHHJRHA-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 768675 IRVLTFZGQICYKJ-SLQPCKNISA-N 487.987 4.836 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 773006 HBRUJZSRXWSJSH-UKILVPOCSA-N 482.939 4.947 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCc1ccccc1F 773218 OKAXUIJRJGLKAZ-BDYUSTAISA-N 492.547 4.692 0 1 JJAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1Cl 13609715 OLMCLJAKNCHHSP-QHCPKHFHSA-N 481.930 4.665 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 26146060 LJNWPYWHBAYDNO-SYVJQLTCSA-N 494.613 4.765 0 1 JJAF Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)c(C)c1 29404174 WQOVOXFLHUCENF-VWLOTQADSA-N 481.552 4.838 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@H]2C 35352990 OYLCCQPMKOSHSI-PLKJCATLSA-N 454.592 4.587 0 1 JJAF C[C@@H](Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 40872638 QUSYAENBUUNCFF-IIBYNOLFSA-N 464.566 4.896 0 1 JJAF CN(C)C(=N)c1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1 40914612 ZKJRMAOGXOPDHH-UHFFFAOYSA-N 462.362 4.841 0 1 JJAF CN(CCCN(C)Cc1ccc(C(=O)O)cc1F)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40934685 KWPPULAADZMARI-UHFFFAOYSA-N 479.552 4.709 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 42877175 WDMZJJWHBHUUCS-DPBPPFMOSA-N 474.682 4.787 0 1 JJAF Cc1cc(C(=O)NC[C@H](O)C(F)(F)F)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12 73169984 QZXMILKHDOAGSI-FQEVSTJZSA-N 477.870 4.959 0 1 JJAF CCC(=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO 95865063 JAZLGSPBEMMMJT-RUZDIDTESA-N 484.600 4.612 0 1 JJAF CC(C)(C)c1n[nH]c2c1[C@H](c1cccnc1OCCO)N(c1ccc(-c3cccs3)cc1)C2=O 96177050 BUPBOFCIXFNJHI-QFIPXVFZSA-N 474.586 4.952 0 1 JJAF O=C(NCCCN1CCOCC1)c1cc2c3ccccc3nc-2c(-c2cccc(Br)c2)[nH]1 101846877 XSMQKIDAEVUBHU-UHFFFAOYSA-N 493.405 4.549 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H]1COc3ccccc31)CC2 144134562 NFYUOMKJWSNNHS-GOSISDBHSA-N 475.516 4.579 0 1 JJAF CC(C)(C)[C@@]1(C)OCO[C@]23C=C[C@@]4(C[C@H]12)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@H]3O5 148814064 OOAABOYCKWLINM-IHFGGWKQSA-N 463.618 4.555 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C/CC/C=C(\C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 169369531 MVIPGYRWGVEDHK-NAIDHFHKSA-N 475.651 4.796 0 1 JJAF N[C@H]1CC[C@H](Nc2cc(-c3cnc(C4CC4)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 169703807 FZQNTDUVROUDDV-HDICACEKSA-N 457.022 4.590 0 1 JJAF CN(C)c1cc[n+](Cc2ccc(Cn3cnc4c(SCc5ccccc5)ncnc43)cc2)cc1 205022631 QJUUSNKNZGLQJY-UHFFFAOYSA-N 467.622 4.569 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1ccccc1 206804697 QNGMDXQNDSIYSW-HXUWFJFHSA-N 458.923 4.544 0 1 JJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccccc4F)CC3)cc2)c1 299838714 QVZYQRAHNDOLGU-UHFFFAOYSA-N 450.554 4.787 0 1 JJAF COc1ccc2cc3n(cc-2c1=NCCCCOc1cccnc1)CCc1cc2c(cc1-3)OCO2 377840039 MRFANPAKFKPOJX-UHFFFAOYSA-N 469.541 4.708 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(C(F)(F)F)cnc3[nH]2)CC1 586954613 LDKYCVMPDVQWLD-UHFFFAOYSA-N 460.481 4.698 0 1 JJAF Cc1cnc(Cl)c2[nH]c(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc12 586955605 PWWVAAOKZJZLDN-UHFFFAOYSA-N 459.358 4.992 0 1 JJAF O=C(c1ccccc1)c1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 586968882 DOLGEURGQVVQMH-UHFFFAOYSA-N 456.483 4.865 0 1 JJAF COc1ccc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 587009697 BRDAKFYHSPABNT-JRXORCGPSA-N 491.973 4.596 0 1 JJAF CCN1C(=O)C[C@@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)[C@@H]1c1ccccc1Cl 587060786 DSFYLJOLTJXRBX-ACJLOTCBSA-N 462.731 4.754 0 1 JJAF COC(=O)c1ccc2nc([C@@]3(Cc4ccc(Cl)cc4)CCCN3C(=O)OC(C)(C)C)[nH]c2n1 587073164 FNQIOFFUJZLIJC-DEOSSOPVSA-N 470.957 4.867 0 1 JJAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cccc(OCc3ccccc3)c2[nH]1 587128144 JCHQCLDBNKORDW-UHFFFAOYSA-N 467.451 4.566 0 1 JJAF O=C(O)CCN(CCc1nc2cc(Br)c(Br)cc2[nH]1)Cc1ccccc1 587194037 YMHCDLIXVWPCIW-UHFFFAOYSA-N 481.188 4.607 0 1 JJAF Cc1c(Br)cnc2[nH]c(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)nc12 587229162 AQKCIZGAUHTRKG-UHFFFAOYSA-N 458.360 4.993 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)CC2=O 587493978 VIEMCVLCIUKXHN-DEOSSOPVSA-N 472.994 4.877 0 1 JJAF Cc1cc(Br)cn2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc12 587544228 NGAIMUJXCPFOSN-RXVVDRJESA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=C(CO)OC=C2OCc1ccccc1Cl 587546701 JZZMKTYPVOYWMI-ZEQKJWHPSA-N 478.884 4.711 0 1 JJAF N=c1[nH]c2ccc([C@@]3(c4ccc(F)cc4)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[nH]1 587568996 GXJMHNHKNXKVQT-YIXXDRMTSA-N 467.456 4.726 0 1 JJAF CCCCCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)N[C@@H]1CCOC1=O 587625266 DYLVHQNEJPNTTF-CYBMUJFWSA-N 450.379 4.984 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc(Cl)c(C)n3)c(=O)c3ccccc23)c(O)c1 587664871 FNVYTJMZISDEHH-INIZCTEOSA-N 479.968 4.675 0 1 JJAF CCOc1ccc(-c2nn(C(=S)NCc3ccc(F)cc3)c(=O)c3ccccc23)cc1OCC 587671194 LEELMAVBUPZIGJ-UHFFFAOYSA-N 477.561 4.923 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=Cc3cc(Br)ccc3C2=O)N1 587679249 DXRLXUBNQSHBJO-GIGQVBGESA-N 451.133 4.990 0 1 JJAF COC(=O)COc1ccc(Br)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587680760 QFFKMWWCSZYBRP-DGIBIBHMSA-N 487.163 4.526 0 1 JJAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587810089 SKINUGRAIOCGLE-DMZKTXOQSA-N 450.348 4.876 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587858639 SGGHRTAZASXQHJ-XFNZEKPQSA-N 495.414 4.899 0 1 JJAF CC(C)c1cccc(C(C)C)c1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 653697793 GQRQPNBWUJLYJY-UHFFFAOYSA-N 462.631 4.894 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccncc1 653730549 RLIMJSGHBMXEDY-RXVVDRJESA-N 488.583 4.589 0 1 JJAF Cc1ccc(OCc2nc([C@@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)cs2)cc1 962635578 JGYZVPFVKSALLP-OZXSUGGESA-N 459.571 4.767 0 1 JJAF CC(=O)Oc1cc(Cl)c([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)c1 962967613 OBGFSZIEWHJKPW-DYVFJYSZSA-N 450.652 4.539 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1ccnc(OC)c1 962990701 SQEJBHXXBNKXQP-HHHXNRCGSA-N 494.975 4.682 0 1 JJAF NCC1C[C@@H]2CC[C@H](C1)C21c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963005809 ADDXUBQVPLKXPQ-OUGBEQQESA-N 477.992 4.563 0 1 JJAF COc1ccc(OC)c([C@@]2(c3cncc4ccccc34)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963021557 GKNVLRMOYURNLQ-XBBWARJSSA-N 465.553 4.597 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2 1772604995 RBALASIRSSRMNK-UHFFFAOYSA-N 452.490 4.543 0 1 JJAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772656065 UMACWEJWGGYMLA-SJLPKXTDSA-N 472.866 4.877 0 1 JJAF COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCN1C[C@@H](C)O[C@H](C)C1 1857620541 JZCBYOHTXLTSKH-VKAFWAACSA-N 456.970 4.719 0 1 JJAF COc1ccc(CCCn2cc(CN3CCC4(CC3)OCCO4)c3ccc(OC)cc32)cc1 1857644573 TVBOVKPOJRQECM-UHFFFAOYSA-N 450.579 4.630 0 1 JJAF Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1 1857768543 JXJGHJUDGYCRBL-PXDATVDWSA-N 487.648 4.662 0 1 JJAF COc1ccc([C@@H]2CC(c3cccc(C(F)(F)F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61948857 SIRUELZMMOWNFO-QFIPXVFZSA-N 475.492 4.717 0 3 JJAF C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2726716 OCFBNFDPIAVFKT-FQRUVTKNSA-N 459.933 4.646 0 1 JJAF biogenic O=S(=O)(c1ccc(Cl)cc1)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1 13589451 CILLXOQPSGIMRZ-UHFFFAOYSA-N 470.038 4.938 0 1 JJAF CCCCc1nnc(-c2cccnc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13825595 BKZNPZYVHZVKFX-UHFFFAOYSA-N 455.518 4.682 0 1 JJAF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](CN1CCCC1)c1ccccc1 28123394 KAVRLJPLJJCFAS-WUFINQPMSA-N 485.628 4.820 0 1 JJAF CN(C)[C@H]1CN[C@@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1 28461422 MSYRPIBBKMBIGF-ISKFKSNPSA-N 473.617 4.915 0 1 JJAF COc1ccc(NC(=O)NC[C@@H](c2ccccc2OC)N2CCN(C3CCCCC3)CC2)cc1 28523990 BHODTMHSZWBBFD-VWLOTQADSA-N 466.626 4.517 0 1 JJAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccccc3C(F)(F)F)CC1=O)C2 28649151 BZFAKXNPZIFOOD-VWLOTQADSA-N 487.610 4.791 0 1 JJAF COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccccc3Cl)C2=O)cc1 29466568 HUIJXLJDUOVQJF-UHFFFAOYSA-N 453.947 4.710 0 1 JJAF CCCCN(C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 29563628 MCXSTXQHXWQOIL-UIOOFZCWSA-N 457.703 4.947 0 1 JJAF Cc1noc2c(-c3ccccc3)nn(CCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 35080165 NTPIATVXXGNVTL-UHFFFAOYSA-N 477.996 4.616 0 1 JJAF C[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 40829631 JEEXNJWEDOIWGR-GFCCVEGCSA-N 453.313 4.912 0 1 JJAF Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12 40937606 MVRNOBFRDNZTMC-UHFFFAOYSA-N 464.562 4.571 0 1 JJAF C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 44306352 NGWRTMWKLOPVRM-SNBYXLDTSA-N 494.639 4.668 0 1 JJAF O=C(Cc1ccccc1)Nn1c(CC2CCCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O 49067507 GTBRXLOVTBRTBM-UHFFFAOYSA-N 475.980 4.876 0 1 JJAF COc1cccc(CNc2nc(N3CCC(N4CCCCC4)CC3)nc3cc(OC)c(OC)cc23)c1 82125892 VYURYHYYRNGXDE-UHFFFAOYSA-N 491.636 4.722 0 1 JJAF COc1cc2nc(NCCCCCO)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82125990 XJMCNWJONUFXAK-UHFFFAOYSA-N 464.488 4.852 0 1 JJAF COc1cc(-c2nc(NC3CCCCC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82143274 UMIVNFZPYOVTOB-UHFFFAOYSA-N 456.587 4.642 0 1 JJAF O=C1N[C@@H]2[C@H](CCCCCc3cn(CCCCOc4cccc5ccccc45)nn3)SC[C@@H]2N1 87613108 VOARGEKOEJKJMZ-HVCNVCAESA-N 479.650 4.559 0 1 JJAF CCN(CC)C(=O)[C@H]1C(c2ccccc2)(c2ccccc2)[C@@]12C(=O)N(c1ccccc1)N=C2C 95557636 VYYYMZWAMJVQSG-LEAFIULHSA-N 451.570 4.880 0 1 JJAF CN(C)CCOc1ccc(-c2nc(-c3ccc4[nH]c(=O)ccc4c3)c(-c3ccncc3)[nH]2)cc1 95587165 QQFUZPXRONGURM-UHFFFAOYSA-N 451.530 4.588 0 1 JJAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95877275 DTWGTGRILLYOKN-IYQUBAFESA-N 494.682 4.532 0 1 JJAF CC1(C)C[C@H](O)[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 96913224 UBSZZAWQZGSBHF-UPTJMSDJSA-N 488.709 4.504 0 1 JJAF COc1cc(Br)cc(-c2noc([C@@H]3CCCN(Cc4ccccc4)C3)n2)c1OC 103286779 WNJFQSCQSOALBS-MRXNPFEDSA-N 458.356 4.896 0 1 JJAF CN(C)c1ccc(CCCOCCN(C)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 147179321 VIBIVYCUNUENOG-UHFFFAOYSA-N 498.668 4.623 0 1 JJAF CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ccc5nncn5n4)c3)cc2)[C@H]1c1ccccc1 147478947 LNBBOOMVYRTUHU-DEOSSOPVSA-N 477.528 4.912 0 1 JJAF CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O/C3=C/[C@@](C)(O)CC[C@H](OC(=O)CC(C)C)[C@@]12C 166247635 BLGNMWVTJWYRRQ-PSWUVOTOSA-N 474.594 4.541 0 1 JJAF O=c1c2cc(O)ccc2cc(-c2ccc(O)cc2)n1-c1ccc(OCCN2CCCCC2)cc1 169348166 NBGMIOBNSRVIGS-UHFFFAOYSA-N 456.542 4.934 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(-c3cnn(C)c3)cn12 206102636 NBSLKFJOTXPKOX-UHFFFAOYSA-N 489.486 4.858 0 1 JJAF COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CS(C)(=O)=O)cccc4n3)c(C)c12 218233300 LDJQZRMSPBZCDR-UHFFFAOYSA-N 496.610 4.904 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2CC4)O1 257435429 HJQFQTJAYYPCLS-IBLMLPTBSA-N 472.666 4.775 0 1 JJAF endogenous,in-man COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)[C@@H]1C 261133912 LQTMNJRMMZIZJK-MHECFPHRSA-N 487.579 4.864 0 1 JJAF Cc1nc(-c2cnccn2)sc1C(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1 261188956 YJMQELVAVLWSEZ-UHFFFAOYSA-N 465.535 4.670 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299876568 FXNWFSFLRHBVCD-DYTNOKFGSA-N 452.595 4.824 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(C(=O)O)c(F)cc3[nH]2)c1C 587165601 FRSRXXKXBHRAKP-UHFFFAOYSA-N 453.445 4.736 0 1 JJAF O=C(O)/C=C\C1=COc2ccc(F)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587334473 MRHOMVWDVVZKMF-VIUNCKAYSA-N 462.404 4.842 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CNC(=O)OC(C)(C)C)(c1ccc(Br)cc1)O2 587372747 RCYNWMYOWOTNBH-JOCHJYFZSA-N 461.356 4.725 0 1 JJAF CCCOc1c(I)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587386612 KVOLJLHHUBRYFE-KRWDZBQOSA-N 467.303 4.686 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c(Br)c1Br 587538926 CRLRBIJDVHADLF-CXAGYDPISA-N 465.097 4.948 0 1 JJAF CC(C)(C)OC(=O)N1CCC(n2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587584250 ZCTWPQFUZLBNSF-DHLKQENFSA-N 491.544 4.864 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587595730 RTLMJDSCLWHCRQ-ZEQKJWHPSA-N 464.470 4.521 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CS(=O)(=O)c1ccccc1)c1ccccc1 587605061 AVUULUIZTIZJEP-RPLLCQBOSA-N 472.518 4.723 0 1 JJAF C[C@H]1CCc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21 587736688 BLTQGOHIMZBZFY-GEDWGEIESA-N 493.323 4.767 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(O)ccc2I)N1 587737820 HOOQVQJLNFSOLL-BCTVWOGZSA-N 462.100 4.522 0 1 JJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587744636 HVYISXZCKSAIQH-YEBMWUKDSA-N 451.339 4.849 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc3c(c2)OCCO3)(c2ccccc2C(=O)O)N1 587833341 FZQOEJKUYLHKQN-SXBQZSJRSA-N 498.348 4.884 0 1 JJAF Cc1ccc(NCC(=O)N2CCCCN(C)C(=O)c3ccccc3OC[C@H]2Cc2ccccc2)cc1 618018350 ZBQIFBGKCJEQFS-AREMUKBSSA-N 485.628 4.792 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(C(C)(C)n1cncn1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962723239 ZZNPBIRDJYSMPQ-XMMPIXPASA-N 488.510 4.663 0 1 JJAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)[C@@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962945166 IZMLJJQYSZTKQS-GBRYTNNRSA-N 469.626 4.744 0 1 JJAF COc1ccccc1[C@@]1(CC(=O)C(F)F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962948647 ASHPOHQBSVVBNQ-HSZRJFAPSA-N 469.450 4.833 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC(=O)C[C@H](c3ccc(Cl)cc3)[C@H]2n2cncn2)N1 962965217 ZINGOZZDERFELP-ZMSGYCMXSA-N 459.981 4.920 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(-c2ccc(Cl)nn2)cc1 963148034 OXNKVZOKTGYGAD-FUHWJXTLSA-N 472.954 4.589 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3cccc(Br)n3)CC1)C2 1205969384 QSLYRRWEPSEYKU-KRWDZBQOSA-N 459.384 4.519 0 1 JJAF Cc1cc2c(cc1N1Cc3cn(CC(F)(F)F)c(=O)cc3NC1=O)O[C@H](c1ncccc1F)CC2 1772594161 LLMKEJJSPOWDTI-IBGZPJMESA-N 488.441 4.872 0 1 JJAF CCc1ccc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)cc1OCCOC 1857641881 LEEQHZYWNIUYJZ-UHFFFAOYSA-N 451.607 4.737 0 1 JJAF CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccccc2Cl)cc1 1857747077 MBVMLKDVEOOFSW-UHFFFAOYSA-N 453.951 4.670 0 1 JJAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)OC)C[C@H](O)[C@@H]2O)CC=C1C 2356556810 PELIGLOADSCSLO-YTAXHGLYSA-N 488.665 4.520 0 1 JJAF COc1cccc(-n2nc3c(=O)n(CC(C)=O)nc(-c4ccccc4)c3c2-c2ccccc2)c1 642661 LHWLZAMBFKIOLY-UHFFFAOYSA-N 450.498 4.514 0 1 JJAF COc1cc(C(=O)N(C(=S)OCCOc2ccccc2)c2ccccc2)cc(OC)c1OC 3648421 YKTKIEINEATXQJ-UHFFFAOYSA-N 467.543 4.740 0 1 JJAF Clc1cccc(-c2nn3c(N4CCOCC4)nccc3c2-c2ccnc(NC3CCCC3)n2)c1 3818032 WTXAZFONTMLVKD-UHFFFAOYSA-N 475.984 4.698 0 1 JJAF Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O 3819041 JQURUANNPOVYFL-UHFFFAOYSA-N 491.595 4.892 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 4296395 WKHAKXNGWHBWAO-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296472 SUNHCWLBSSJMPU-OEOAZWSVSA-N 487.358 4.944 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO 13766310 UNNNJTUYDIXYMX-JYFHCDHNSA-N 456.604 4.859 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 13783590 WJHQHAFOOMOTBJ-LOXSDGLVSA-N 484.589 4.727 0 1 JJAF Cc1cc(C)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c(C(c2ccc(F)cc2)c2ccc(F)cc2)c1 13824668 RZFGGGCCEIXACO-PKTZIBPZSA-N 470.512 4.727 0 1 JJAF COc1ccc(CCN2CC(=O)N3[C@@H](c4cccc(Cl)c4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 15955402 GHRBOFJFMMUVJK-NAKRPHOHSA-N 499.998 4.758 0 1 JJAF biogenic O[C@@H]1CCCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927584 GSPGDBDJPGSDCB-JYFHCDHNSA-N 458.593 4.630 0 1 JJAF Cc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1 26499994 BMOIPTISFBBKRJ-UHFFFAOYSA-N 492.505 4.911 0 1 JJAF COc1cc2c(cc1OC)C[C@H](OC(C)=O)[C@@H](NCCC(c1ccccc1)c1ccccc1)C2 27711904 OOGPWGHYCDGRKW-SVBPBHIXSA-N 459.586 4.915 0 1 JJAF CCNC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1 28712091 XHORWCJGETUHBJ-DDBJRRRUSA-N 477.580 4.766 0 1 JJAF COc1ccc(F)cc1C(C)(C)C[C@](O)(CNc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 34560885 ZVCDNODZUJDLPU-QFIPXVFZSA-N 468.447 4.717 0 1 JJAF CC(C)C[C@H](C(=O)NC[C@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35806384 PRZHJFGJOCZCII-OVGHYBAFSA-N 486.616 4.538 0 1 JJAF biogenic CC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)COS(=O)(=O)O)COS(=O)(=O)O 40873489 WOCUWJQHAIJZGY-CEXWTWQISA-N 460.655 4.681 0 1 JJAF biogenic COC(=O)/C=C/c1c(/C=C/c2ccc(OC)c(OC)c2)n[nH]c1/C=C/c1ccc(OC)c(OC)c1 40874215 CMAQWWPQFBJGNH-SSTPNIJNSA-N 476.529 4.971 0 1 JJAF CCN(C[C@](O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1 43025181 YRXOESVQAVZMRR-RUZDIDTESA-N 482.506 4.893 0 1 JJAF CCCc1nc2c(N3CCCN(C(=O)NC4CCCCC4)CC3)cccc2n1Cc1ccccn1 45193542 LLPJFASBGOJPDX-UHFFFAOYSA-N 474.653 4.987 0 1 JJAF O=C(Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3sccc3n2)cc1)Nc1cccnc1 45339755 IKYYAFMKEGKZGC-KDURUIRLSA-N 458.547 4.765 0 1 JJAF CN(C)CCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58590648 IQRMVTJGHIVQST-UHFFFAOYSA-N 497.430 4.997 0 1 JJAF COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@H](CC=C(C)C)[C@H](C)CO)c2O1 59777452 YWIUATOYHNLUNP-YPCHGGDPSA-N 456.535 4.662 0 1 JJAF biogenic COc1ccc([C@@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2Cc2cccs2)cc1 72133451 MBSGTVZSCSNPDE-ISJGIBHGSA-N 464.566 4.704 0 1 JJAF COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)CCN1CCCC1 84741619 WNJOTHUJCMRHBH-UHFFFAOYSA-N 453.970 4.919 0 1 JJAF COC[C@@H]1CCCN1C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 87609151 RHVQWSMLJGXEQH-CWWFIGIMSA-N 496.409 4.741 0 1 JJAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnco5)CC4)nc3cc2Cl)CC1 100423460 HGKNLNTUOBXSNA-FVUUGDKNSA-N 461.035 4.950 0 1 JJAF CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc1 103960524 CIAJNUVPGGGSMF-UPKQVVFYSA-N 455.551 4.880 0 1 JJAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)c1 105223371 QROHVZMIEDUKOT-KDURUIRLSA-N 475.593 4.585 0 1 JJAF CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936870 HQJSCXYJQVACQR-MLMXMGSNSA-N 473.698 4.908 0 1 JJAF endogenous,in-man CCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1 143918247 RCMKNRGLZJMAPU-UHFFFAOYSA-N 460.939 4.673 0 1 JJAF CCc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1 169304875 CMMGNQMDYZVXOZ-UHFFFAOYSA-N 464.572 4.821 0 1 JJAF C=CC(=O)NCc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(OC)c2n1 219001100 CEBWOAYPMXLMPI-UHFFFAOYSA-N 463.541 4.997 0 1 JJAF N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)cc(F)c21 220207759 UZISDSQSQIPNGM-UHFFFAOYSA-N 484.456 4.504 0 1 JJAF CCc1ccc(CCOc2ccc(C[C@@H](NC(=O)[C@H]3CC[C@H](C(C)C)CC3)C(=O)O)cc2)nc1 253632808 CFUJMFMAHZSZIV-JQYIIUTOSA-N 466.622 4.840 0 1 JJAF CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CC[C@@H](CC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)NCCNCCNCCN 299846652 JDDZHYYGMKWQHD-FAFIDUEOSA-N 460.795 4.788 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883431 RIXNMJDJGXMBAU-SBEZZOAWSA-N 492.660 4.848 0 1 JJAF CN(C(=O)c1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13 473114726 PHTMTRHOQDSCOB-LNUNKSFHSA-N 454.614 4.777 0 1 JJAF Cc1c(Br)ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12 587119782 XKILTGIELUYBAB-UHFFFAOYSA-N 452.072 4.854 0 1 JJAF CCOc1ccc(NC(=O)COc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587433247 PDEQFLOWFFIVBJ-LYZGTLIUSA-N 489.524 4.609 0 1 JJAF CCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587538383 AGSLOZVHVZKBJE-GBXCKJPGSA-N 480.314 4.768 0 1 JJAF COC(=O)C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539994 GPLVMYDZUJDCCJ-NFBKMPQASA-N 469.287 4.575 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Cl)c(Br)cc12 587549796 YGABKOOVQBCNOH-UTKZUKDTSA-N 472.678 4.617 0 1 JJAF Oc1nc(O)c2ccc(-c3c(O)cc(OCc4ccccc4)cc3OCc3ccccc3)nc2n1 587558565 AOMDBFQJPFIVIU-UHFFFAOYSA-N 467.481 4.967 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCOc1cccc(I)c1 587567545 DIUIWCQCLBRBRV-AZUAARDMSA-N 488.277 4.796 0 1 JJAF CCn1cc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)cn1 587658133 HSRRLVGVGKCANV-UHFFFAOYSA-N 480.425 4.884 0 1 JJAF CCCn1cc(Cl)c(C(=O)n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)n1 587669670 VPWVRTRRINBRKX-UHFFFAOYSA-N 480.952 4.809 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)cc(Cl)cc12 587688821 YVEYOFRJQILDJP-BWKAKNAASA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)OCCO3)(C(F)(F)F)N1 587706415 PTQGKKXLIUSDNU-GIPWTMENSA-N 488.275 4.924 0 1 JJAF COC(=O)c1cc(-c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)cnc1N 587746622 MZLZSYJIHCMCET-GTJPDFRWSA-N 470.342 4.643 0 1 JJAF COCOc1ccccc1[C@@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587772313 FLTIKLQISHCUTE-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSCC(=O)O)(c2ccc(Cl)cc2)N1 587848750 XRSRLZKKJGAPRM-WLRWDXFRSA-N 458.780 4.837 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1COc2ccccc2[C@]12NC1(CC1)Cc1ccc(Br)cc12 961614830 MDQIUDVSVODIBY-GBXCKJPGSA-N 471.395 4.657 0 1 JJAF CCN(CC)CCNc1ccc2ncn3c2c1[C@@]1(NCCc2cc(C)c(F)cc21)c1cc(O)ccc1-3 962293907 AOYWVULWEXBONQ-LJAQVGFWSA-N 485.607 4.683 0 1 JJAF 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4.925 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(O[C@H]4C[C@H](C)CN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204428862 NYWGQXVHFVIWQA-RXVVDRJESA-N 464.614 4.588 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)Nc1ccccc1)CC2 221105444 UWMJUIONOZMUJB-FQEVSTJZSA-N 476.529 4.557 0 1 JJAF Cc1cc(-c2cc(F)c([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4CF)n3)cc2F)ccn1 221682379 QUJSQKQTOGJSQE-JSGCOSHPSA-N 461.419 4.732 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)n2nnc3ccccc32)[C@H]1c1ccccc1 253780803 ORGSBWAQMNVUQS-IBHRVQJDSA-N 498.583 4.874 0 1 JJAF COc1ccc(-c2cc(=O)n(C[C@H]3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)cc1 299855527 FTBUXYWAAPHQBC-FQEVSTJZSA-N 496.563 4.854 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299880400 MFHMETPSWSBOFC-YJIPECKFSA-N 483.612 4.931 0 1 JJAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CC(C)C)cc1 299885765 VZAXRHRFFPNPIX-XUTJKUGGSA-N 489.620 4.660 0 1 JJAF O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(O)cc3F)c2)s1 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457.559 4.522 0 1 JJAF O=C1C[C@](c2ccc3c(c2)OCO3)([C@H](O)c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1 587534870 GOTUTLIRSYZECS-IZLXSDGUSA-N 472.493 4.617 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535885 PDZJVBKWPVYBTI-VWLOTQADSA-N 453.560 4.959 0 1 JJAF C[C@@]1(CC(=O)Nc2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540092 KIOKELQBAAFOHG-OFNKIYASSA-N 468.303 4.904 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1Br 587542478 YHJYIXXBTSNNML-AVRDEDQJSA-N 457.276 4.875 0 1 JJAF C[C@]1(c2cnc3[nH]cc(I)c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571866 RUECCNYBDODSPO-PGRDOPGGSA-N 498.276 4.750 0 1 JJAF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccc3c(c2)OCCCO3)n1 587581517 LTOANGYPIHCTPZ-YIXXDRMTSA-N 470.481 4.657 0 1 JJAF CCOc1ccc(-c2nn(-c3nccc(-c4ccco4)n3)c(=O)c3ccccc23)cc1OCC 587669353 KDKUYZLRPCEXCI-UHFFFAOYSA-N 454.486 4.900 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Br)=CN(C)C=C2Br 587686022 VFOZLDZKMVVMIN-MRVPVSSYSA-N 481.001 4.736 0 1 JJAF COC(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587710119 FIDFMPZSSQJKEM-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N(CC)CC 587739902 IBJNXJIUKFVKIA-MYYSRTQBSA-N 493.417 4.858 0 1 JJAF COc1ccc(-c2nc3ncccn3c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587774980 PCWBJSWJWTUCEK-ZSEKCTLFSA-N 467.342 4.930 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587791904 JNFSMYAUUBAXJL-MCMMXHMISA-N 452.364 4.808 0 1 JJAF COC(=O)c1c(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)sc2c1CCC2 587855871 HCIHGCCCSCMBSL-SAHAZLINSA-N 495.414 4.703 0 1 JJAF CCOC(=O)C1=CN2CCCc3cccc(c32)[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962629746 CGPUSROLNGVWDK-XYFQYJLHSA-N 491.635 4.890 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccc(C(=O)O)[nH]1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680545 QFBPNWKHTZQZKQ-HXUWFJFHSA-N 474.435 4.537 0 1 JJAF CC(C)c1nn(C)c2c1[C@@]1(NCC2)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 962915402 HXPACEIEBZASNA-XMMPIXPASA-N 455.389 4.786 0 1 JJAF COc1cc2c(cc1OC)[C@@H](CCc1nc3ccccc3o1)N(C(=O)c1ccccc1N)CC2 963148890 CLUSTTANYWLOTL-JOCHJYFZSA-N 457.530 4.800 0 1 JJAF COc1ccc2c(c1)[C@@](C(=O)O)(c1ccc(Br)cc1)N(Cc1ccc(F)cc1)CC2 963302546 OERFQLLEBCGLMS-XMMPIXPASA-N 470.338 4.983 0 1 JJAF COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(=N)N2)c2cc(OC)cc(F)c2O3)c(F)c1 1772602076 XOXIZFJDEGLEMV-VWLOTQADSA-N 481.455 4.528 0 1 JJAF CC(C)CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772647991 SKFPDNGLVSDHHZ-GREBRCKQSA-N 473.564 4.649 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc([C@H](O)C(F)(F)COC(C)=O)cc21 1857586014 CMRBXDVXCFVXAS-DEOSSOPVSA-N 480.511 4.572 0 1 JJAF CC1=C[C@H](O)[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@H]5CC4)CC[C@]23C)OC1=O 2356326551 YFYJFZURUNKVJA-DJEYOJHLSA-N 496.644 4.567 0 1 JJAF O=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 2356481696 YOJXOIWMUVWNAB-YTMVLYRLSA-N 496.471 4.724 0 1 JJAF C(=C/c1ccccc1)\CN1CCN([C@H](c2cc3ccccc3o2)c2nnnn2C2CCCC2)CC1 72139537 KICZKDQPRPMPRG-HWOQGQEBSA-N 468.605 4.955 0 3 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OCC)ccc1OC 767613 JIGWCSVLTURVPY-XCZPVHLTSA-N 488.584 4.943 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1Br 790765 IIGAYTKULGKCPA-GHUBRVRDSA-N 477.443 4.598 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4041647 XTBDNEISZUAVMF-VPUSJEBWSA-N 475.564 4.741 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4080899 BINKQHNVIWFGFQ-UKILVPOCSA-N 481.955 4.962 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccoc2)ccc1OC 4204723 GSWKCPNYRGMQSL-AOYPEHQESA-N 478.545 4.536 0 1 JJAF CC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 13488003 FHQYCPGXTQGPMU-GMAHTHKFSA-N 467.610 4.921 0 1 JJAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(Cl)cc4)CC(=O)N23)c1 15953700 ALPGGIVUOQAYLT-NAKRPHOHSA-N 499.998 4.758 0 1 JJAF biogenic CNc1nccc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)n1 23359487 INTAKWINMAJSDR-UHFFFAOYSA-N 479.972 4.596 0 1 JJAF CCCc1c(OC[C@@H](O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27201694 KFZLOMSRDLLOCK-LIRRHRJNSA-N 484.401 4.659 0 1 JJAF CCN(CC(C)(C)COC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 28765844 YMJMYCFMXCUQDQ-JOCHJYFZSA-N 455.595 4.775 0 1 JJAF Cc1ccc(CN2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 28960492 RDBJTQRXUDHNQX-OAQYLSRUSA-N 454.574 4.928 0 1 JJAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccc(F)cc1)c1cccc(F)c1)C2 34000807 NGXUELJNBORXOM-AREMUKBSSA-N 483.467 4.623 0 1 JJAF CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140076 KTUDWPVXFIWEPN-WBADGQHESA-N 499.737 4.539 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4ccccc4n3)cc2)cc1)C(=O)O 40394454 HUFYFZIOIOJSHB-AREMUKBSSA-N 490.581 4.868 0 1 JJAF O=C(Nc1cc(F)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F 40976708 QOMDSYKBBFHKFL-UHFFFAOYSA-N 465.338 4.985 0 1 JJAF CCCC[C@H](CC)CNc1nc(NCCCN2CCCC2=O)c2cc(OC)c(OC)cc2n1 82131712 BPPZWCOOVRGYOE-SFHVURJKSA-N 457.619 4.700 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)cc1 82185389 YZLPWPPETQILKD-UHFFFAOYSA-N 454.509 4.891 0 1 JJAF C[C@H](CNc1ncnc2c1nc(CCc1ccccc1)n2CCCN1CCCC1=O)c1ccccc1 82188602 FRYRSRVTMJQUBD-JOCHJYFZSA-N 482.632 4.840 0 1 JJAF O=S(=O)(CC1CC1)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCCC1)CC2 88261078 WLUHDAOVWCJZIX-WUFINQPMSA-N 466.691 4.686 0 1 JJAF CCOC(=O)[C@](C)(Cc1ccccc1)c1cnnc2c(-c3ccc(C(F)(F)F)cc3)cnn12 115647184 KDQVKAHGJRGYKP-HSZRJFAPSA-N 454.452 4.874 0 1 JJAF Cc1cc2c(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)ncnc2s1 117597755 IWCAZRMWXXJYDQ-LJQANCHMSA-N 490.637 4.530 0 1 JJAF CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C1=NC[C@@H](C)CC1 137630259 XGOUEPHPVOIPFI-SCKMJFBRSA-N 471.682 4.946 0 1 JJAF Cc1nn(Cc2ccc([S@](=O)Cc3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O 168959049 ORXHFVWIJNEFJD-LJAQVGFWSA-N 451.375 4.790 0 1 JJAF CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2C(=O)C[C@]3(CO)[C@H]2CC[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255272049 URTSDDUMBSIFEE-WRTFOQNASA-N 490.725 4.892 0 1 JJAF COc1cc(-c2ccc3[nH]cc(C(=O)C4CC4)c(=N[C@H]4CC[C@H](N(C)C)CC4)c3c2)ccc1O 473201073 TXOZSGUOHRWWLL-MEMLXQNLSA-N 459.590 4.915 0 1 JJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586964698 KBXRMIWVYLSHMV-UHFFFAOYSA-N 455.897 4.692 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c2c1 586996819 UTWPIMQKCFZYGF-UHFFFAOYSA-N 466.401 4.718 0 1 JJAF FC(F)(F)C(F)(F)c1cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2cn1 587001002 BMKJEJDKJZJDGE-UHFFFAOYSA-N 460.204 4.967 0 1 JJAF CCCn1cnc2cc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)cc(Br)c21 587005344 UQKRFWGLDXKZSZ-UHFFFAOYSA-N 465.355 4.508 0 1 JJAF O=C(Nc1ccccc1Cl)c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 587060286 JWEGAQBGRXZAEZ-UHFFFAOYSA-N 461.330 4.923 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587232771 BWMJTFCXKBJUBH-WPRPVWTQSA-N 460.170 4.644 0 1 JJAF COC(=O)C[C@]1(c2c(-c3ccccc3Cl)noc2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422269 XYVDBMCWQWSCEF-GYCJOSAFSA-N 453.878 4.518 0 1 JJAF COc1ccc([C@@H]2O[C@@H]2[C@]2(c3c[nH]c4ccccc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587438617 PGCXUOLDEWTTBP-DLMOMKDTSA-N 453.494 4.968 0 1 JJAF O=C(O)CC[C@]1(CCC(=O)c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615017 UUJHEABGXRWBPV-URXFXBBRSA-N 452.484 4.682 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(N2CCN(c3ccccc3)CC2)s1 587617790 KYXPQPRIRLZXJZ-ZEQKJWHPSA-N 485.565 4.878 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Cl)cc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587702224 VXNPICQTFDMXJD-SBKAZYGRSA-N 451.723 4.674 0 1 JJAF COC(=O)COc1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587793541 NMLCGTHODGTWTM-IVCQMTBJSA-N 484.365 4.966 0 1 JJAF Cc1cc2c(cc1F)[C@](c1cccc(CN3CCOCC3)c1)(c1ccc(F)c(F)c1)NCC2 962146273 NNVLNWFNSMSICB-MHZLTWQESA-N 452.520 4.682 0 1 JJAF COc1ccc2c(c1OC)[C@H]([C@@H]1[C@@H](C)CN(C(=O)OC(C)(C)C)CC1(F)F)N(C)[C@H](C)C2 962564516 HDCCBFWIIYDCHQ-IDENBPMYSA-N 454.558 4.760 0 1 JJAF COc1ccccc1C1=COc2cc(O)ccc2[C@]12NCCc1cc3cccc(OC)c3nc12 963027868 ALWHTAZMZGPPAG-NDEPHWFRSA-N 452.510 4.780 0 1 JJAF O=C(O)[C@@H]1CCN1c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3[C@H]2C[C@H]3CCCC[C@H](C3)C2)c1=O 1772616215 CUUNNNJSQSWPEX-BIPLSNKXSA-N 490.648 4.587 0 1 JJAF O=C(c1ccnc(Nc2nc3cc(NC4CCC(F)(F)CC4)ncc3[nH]2)c1)N1CCC(F)(F)CC1 1857604818 SXIYYQZSSQPORA-UHFFFAOYSA-N 491.493 4.958 0 1 JJAF CCOc1cc(Cl)c(C(=O)NC(=O)Nc2cc3ccccc3s2)cc1N1CCOCC1 1911579232 PGIMTMGNGANNLT-UHFFFAOYSA-N 459.955 4.752 0 1 JJAF CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356568410 AQOASHLQGOCDTP-TZDPZAPBSA-N 490.637 4.641 0 1 JJAF COc1cc([C@@H]2COc3cc4c(cc3[C@@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 2356673651 SUGWBXVMOYXCSW-KMRXNPHXSA-N 492.524 4.670 0 1 JJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@]34C[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)[C@H]4O 2356806303 VRNXJAHMWNUHFR-FREXOIQOSA-N 460.699 4.691 0 1 JJAF C[C@]1(C(=O)NCc2ccccc2Br)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61907266 KZYIRKOTQSFWCL-OAQYLSRUSA-N 484.221 4.996 0 3 JJAF CC[C@@H]1CCCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 4048693 PBWKKRDZVCAQSM-LJQANCHMSA-N 498.027 4.990 0 1 JJAF O=C1CN[C@@H](Cc2c[nH]c3ccccc23)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13740635 XHBXPLNFUMURDR-KRWDZBQOSA-N 455.402 4.749 0 1 JJAF O=S(=O)(c1ccccc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1 26662011 WNJMESXYCKJYEA-XTEPFMGCSA-N 460.643 4.971 0 1 JJAF C[C@@H](CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21)C(F)(F)F 27900337 DDZBRJBYGLTADL-LBGJRWOGSA-N 458.517 4.738 0 1 JJAF CC(=O)N1[C@@H](Cc2cn(C)c3ccccc23)C(=O)N(C)c2ccccc2[C@H]1c1ccccc1F 28238795 OOCFWZBXXKLIAF-RRPNLBNLSA-N 455.533 4.843 0 1 JJAF O=C(CCCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 28647039 BKLTUUCUCWMDJW-UHFFFAOYSA-N 489.491 4.630 0 1 JJAF CCNC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cc2ccccc2s1 38851734 BSXYVWRTPMIXJN-QUHVVXACSA-N 483.674 4.816 0 1 JJAF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCn1cnc2c1c(=O)n(C)c(=O)n2C 38910820 DNDXZVUVRKHUOQ-ORZIMQNZSA-N 470.614 4.524 0 1 JJAF CCCCCCNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCN(CCc3ccccc3)CC2)N1 45168699 DFUKALGWOAFNKR-MHZLTWQESA-N 472.677 4.913 0 1 JJAF Cc1ccc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)cc1Cl 45321793 DDDLVCXINQNHMF-UHFFFAOYSA-N 473.742 4.837 0 1 JJAF COc1ccc(CNc2nc(NCc3cccc(OC)c3)nc3cc(OC)c(OC)cc23)cc1 82126335 RVQLUELMNIMHJU-UHFFFAOYSA-N 460.534 4.888 0 1 JJAF CC(C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCN(C)c1ccccc1 96910727 XRVKNFCOIAZDCO-NDEPHWFRSA-N 487.644 4.592 0 1 JJAF Cc1nnc(C(C)C)n1[C@H]1C[C@@]12C[C@@H]1CC[C@@H]2N1CC[C@H](NC(=O)C1CCC1)c1ccccc1 101058900 VGIQMQHKTVZFLX-TVEWEYLFSA-N 461.654 4.926 0 1 JJAF Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N 101297073 KGTNZXADCSQBFL-YGUOUDRMSA-N 475.437 4.806 0 1 JJAF CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1 103172704 SFNOBZGELWNMAR-UHFFFAOYSA-N 486.413 4.539 0 1 JJAF C[C@H]1C(=O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 169362915 PAUQMCAHJSEVKH-PYMOVNHWSA-N 475.416 4.792 0 1 JJAF COc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 195393234 BSYFUQNCCCAEFZ-GSDHBNRESA-N 478.568 4.549 0 1 JJAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 299810756 ALBJJCQBALDOKO-GMAHTHKFSA-N 463.361 4.590 0 1 JJAF COCOc1ccc(C(=O)Nc2ccc(CCCC[C@@H](O)c3cccc(OC)c3)cn2)cc1 473154457 HSBFSTXGLSCEOU-XMMPIXPASA-N 450.535 4.772 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)c(F)cc2[nH]1 586934852 BIZXGHYNJQFCHV-MRXNPFEDSA-N 460.756 4.794 0 1 JJAF Cc1ccc(-c2nnc(SCc3nc4c(Br)cnc(Br)c4[nH]3)n2C)cc1 586965714 VTKRBLVDYIMDNV-UHFFFAOYSA-N 494.216 4.879 0 1 JJAF Cc1c(Br)cnc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc12 586965864 SSZWXRYMWWSZML-UHFFFAOYSA-N 455.385 4.838 0 1 JJAF COc1cc(/C=C/c2nc3cc(Br)cc(C(=O)O)c3[nH]2)ccc1Br 586976383 IZGPSFHQHBDLKF-HWKANZROSA-N 452.102 4.965 0 1 JJAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587122080 PQEFXDWSUKXVRF-UHFFFAOYSA-N 455.439 4.807 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(I)c(OC(C)C)c(OC)c1)[C@@H](C2)C3=O 587430229 ZLIFQTNSKDRLCA-XOBRGWDASA-N 480.298 4.584 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4-c4nn(Cc5ccon5)c5cccc1c45)[C@@H](C2)C3=O 587438050 MVCCMIUCATZLKT-RBTNQOKQSA-N 461.477 4.753 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CCCCC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)CC2=O 587471542 SXDIOPVGFDOWTP-WGDIFIGCSA-N 477.598 4.895 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1O[C@@H](C)C(=O)O 587544208 MLSXSIHQCLSNHP-RNXZCGPXSA-N 484.888 4.999 0 1 JJAF CCOC(=O)C[C@@]1(Cc2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544591 FOAQOTGQZFFWAD-RCZVLFRGSA-N 452.890 4.942 0 1 JJAF Nc1nc2cc([C@@]3(c4ccccc4)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2o1 587579429 ZXGBCUZOAYTLGL-YIXXDRMTSA-N 450.450 5.021 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C(F)(F)F)nc3)c(=O)c3ccccc23)c(O)c1 587666190 VCZOVNUQYIHNAF-UHFFFAOYSA-N 482.462 4.718 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Cl)cc(Br)cc12 587678235 IXGILBLBRLVEKB-GJEGPGMTSA-N 474.555 4.734 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587698217 IPHNZXOHVVLICW-LAJNKCICSA-N 468.750 4.542 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)cccc2I)N1 587738806 QQNQHWOYPOWMMT-VPTHRUTESA-N 464.091 4.956 0 1 JJAF C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587761966 RPQRMWWPVDGTIO-NXHTTZLHSA-N 461.375 4.996 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 653807529 JYXCPKRPTCZKET-UHFFFAOYSA-N 471.598 4.556 0 1 JJAF CC(C)Cc1nn(-c2cccc(F)c2)cc1C(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1 1772569938 WJORRORCRNDNRK-UHFFFAOYSA-N 458.578 4.587 0 1 JJAF COc1ccc2c(=Nc3nc(C)nc4[nH]c5cc(-c6c(C)noc6C)c(OC)cc5c34)[nH]n(C)c2c1 1857629390 ZEDLFABLSIEZSO-UHFFFAOYSA-N 483.532 4.761 0 1 JJAF O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1F)CCC(=O)N3CC2 1857649641 HRYNNLANCWSUBU-UHFFFAOYSA-N 479.527 4.784 0 1 JJAF COc1ccc(-c2cc(=O)c3ccc(OCCCCN4CCC(CCO)CC4)cc3o2)cc1 1857757163 XXNOUBTVBVVNOT-UHFFFAOYSA-N 451.563 4.722 0 1 JJAF O=C(C[C@H]1CC[C@@H](C(=O)O)CC1)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1 1911570793 PMDBHVLDYVKHEL-CALCHBBNSA-N 467.516 4.529 0 1 JJAF CO[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)[C@H]6O[C@H](C[C@]43C)[C@@]5(OC)[C@@H]6O)[C@]2(C)CC[C@H]1O 2356564608 VUJFAOXEKSVBMD-QEBGXPRFSA-N 488.709 4.885 0 1 JJAF COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4C2=C(N3CCCCC3)N[CH]C=C2)cc1 2356814385 CYFBGSLBXCKLJF-HXUWFJFHSA-N 499.543 4.586 0 1 JJAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4F)o3)C[C@@H]2C(C)C)CC1 2356820122 FIKRKZHAVAULBT-WPFOTENUSA-N 470.633 4.537 0 1 JJAF CCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2CC3=NC=CC3=C2CCC(C)C)c1 2356858850 SPDXICUZPRACRM-GGAORHGYSA-N 484.637 4.507 0 1 JJAF O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCCCC3)c2N1Cc1ccc(Br)cc1 61959533 SSIUFQLMGXCRLB-NRFANRHFSA-N 492.421 4.799 0 3 JJAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c(OC)c1OC 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COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C[C@@H](O)CSc1ccc(F)cc1)CC2 195521354 FSESYEMXAXXWSH-RLWLMLJZSA-N 453.579 4.944 0 1 JJAF COC(=O)CCCCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 198836877 FMXBPRYLNQJZPV-QHCPKHFHSA-N 474.561 4.983 0 1 JJAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC3(CCCCC3)CC2)cc1F 216260687 HICOBDISZKCGKX-UHFFFAOYSA-N 464.603 4.655 0 1 JJAF CO/C=C(C(=O)OC)\C(C)=C/C=C\c1ccc2c(c1)OC(C)(C)[C@H](OC(=O)C=C(C)C)CO2 221435314 XHTDTTUHJDIDAP-KSNSDPACSA-N 456.535 4.777 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254093810 SFXSYZVVJJLJLE-INKZHQOQSA-N 483.608 4.695 0 1 JJAF O[C@@H]1C[C@H](c2ccccc2)[C@@]2(c3ccc(Cl)cc3)Oc3cc(OCCN4CCCC4)ccc3[C@@]12O 299870035 IYXXUYJWTYTGDM-YXINZVNLSA-N 492.015 4.839 0 1 JJAF in-vivo CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(OCc3ccccc3)c2[nH]1 586935488 IFDWXMRFLVZBDT-OAQYLSRUSA-N 467.616 4.915 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(Br)cncc4[nH]3)cc2)c1C 586947678 ZUNQVQNLEBXLSN-UHFFFAOYSA-N 457.353 4.805 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)c(F)c(F)c3[nH]2)C[C@@H](C)O1 586967833 GXJNIRGNNXAHRQ-TXEJJXNPSA-N 459.497 4.829 0 1 JJAF Cc1csc([C@@](O)(Cc2nc3c(Br)ccc(Br)c3[nH]2)C(F)(F)F)n1 587094199 MOBNUAUQRHCRDR-ZDUSSCGKSA-N 485.123 4.845 0 1 JJAF COc1ccc(C(=O)CCc2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1 587106499 IATDIBTUQYWGLL-UHFFFAOYSA-N 451.478 4.897 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccc(F)c(F)c4)nn3C)nc2c1 587147834 BXHUVSKERWALHO-UHFFFAOYSA-N 495.511 4.718 0 1 JJAF O=C(COc1ccccc1-c1nc2c(F)cnc(Br)c2[nH]1)Nc1ccccc1F 587154200 MEYCRCZVNGKICD-UHFFFAOYSA-N 459.250 4.683 0 1 JJAF CC[C@@H](c1nc2cc(C)c(Br)cc2[nH]1)n1cc(I)c(C)n1 587186579 ZMGHQKQMCGNQPL-AWEZNQCLSA-N 459.129 4.743 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)C(C)(C)C 587202393 AFBVJNVPRHKQMW-JTQLQIEISA-N 478.762 4.698 0 1 JJAF Cn1cc(C(=O)Oc2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2)cn1 587343496 UBFQFBDZXUOOLS-RPLLCQBOSA-N 472.472 4.758 0 1 JJAF CCS(=O)(=O)Nc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369368 GPUVUGGUQKTLND-VWNXMTODSA-N 455.507 4.567 0 1 JJAF COC(=O)c1sc2ncc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1C 587619661 UEHQNCKGDQSPQM-KBMIEXCESA-N 461.495 4.974 0 1 JJAF COCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587681467 XKVPBXPBCLCJFZ-WLRWDXFRSA-N 473.180 5.000 0 1 JJAF COC(=O)C[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587684394 WHDVJXLHQNUSOS-NSPYISDASA-N 471.164 4.692 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(I)cccc32)N1 587732481 LSXUPIUOWNGGHP-XTZNXHDOSA-N 472.139 4.917 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc3oc(N)nc3c2)N1 587744981 IRAJINJIKQXTFJ-ZAMGYDSWSA-N 452.327 5.138 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F 587861617 VXKNZFUGVFNQJT-MEBBXXQBSA-N 473.377 4.770 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccn(Cc2ccccc2)c1=O 587866983 TUVBSRGQNAWPFO-UHFFFAOYSA-N 467.447 4.866 0 1 JJAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](CNC(=O)Oc2ccc(Cl)cc2)CC1 621471770 WPGWILNSDAYQGJ-RZDIXWSQSA-N 451.350 4.836 0 1 JJAF Cc1ccc(-c2cn(-c3ccccc3N3CCOCC3)nn2)cc1Nc1nccc(-c2cccnc2)n1 653802017 FWGQBXXJPLHKKJ-UHFFFAOYSA-N 490.571 4.675 0 1 JJAF Cc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)CC3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1C 962638305 SRADLGWYZRANEV-XEIMIGBNSA-N 491.506 4.936 0 1 JJAF O=S(=O)(c1ccc(F)cc1)c1ncccc1[C@@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962714908 UDJNHXPDWDDUQH-SBUREZEXSA-N 472.582 4.646 0 1 JJAF COc1cccc2cc3c(nc12)[C@@](C)([C@H]1C(=O)c2ccccc2N(C2CCCCC2)C1=O)NCC3 963060830 XHDCOYCOVVKFFF-PWUYWRBVSA-N 469.585 4.783 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1coc(C(C)C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796469 RBOYXXJCOMIGPX-DEOSSOPVSA-N 473.529 4.654 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(C[C@H]1CCCCC1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807019 IHPWAHVYJBVIKS-SONOPUAISA-N 488.584 4.817 0 1 JJAF Clc1ccc2nc(N3CCC[C@H](NCc4cc(Br)cc(Br)c4)C3)[nH]c2n1 1772577198 ZSDSSXJERRMYQV-AWEZNQCLSA-N 499.638 4.895 0 1 JJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CC[C@]2(CCCO2)CC1 1772615213 DTUQLOIOVIBKAJ-RUZDIDTESA-N 454.571 4.666 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)Cn3ccnc3)c12 1772628085 DLWRGTFLSASHFE-INIZCTEOSA-N 468.558 4.844 0 1 JJAF COc1ccc(F)cc1-c1cc2c(N[C@H](Cc3cccc(F)c3)P(=O)(O)O)ncnc2s1 1772633406 XTTMCFOWFGAVIW-IBGZPJMESA-N 477.429 4.804 0 1 JJAF COc1cc(C(=O)N2C[C@@H](C)OC[C@H]2C)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772643098 SEGYJLUYAXVVDW-LPMFXHHGSA-N 461.921 4.862 0 1 JJAF CCc1cccc(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl 1857547898 OTSVAHKQZLNXPN-FQEVSTJZSA-N 456.993 4.664 0 1 JJAF COc1ccc(C(=O)c2[nH]c3ccccc3c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1857560556 LTPJHCDAOKLWSY-UHFFFAOYSA-N 460.486 4.686 0 1 JJAF Cc1ccc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)s1 1857600515 INMQADBFHDKUSO-UHFFFAOYSA-N 469.661 4.554 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]34C)[C@H]2[C@]1(C)O 2356382828 PDPWDXDUMOJUCT-NCCQXOSBSA-N 486.693 4.787 0 1 JJAF CC=C(C)C(=O)O[C@@H]1[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@H](C)[C@@H](O)[C@@H]1O 2356385790 ZWNLDDXQYDZZGC-HHBDNKEXSA-N 450.616 4.599 0 1 JJAF CC=C(C)C(=O)OCC=C(C)CCC=C(C)[C@H](CC=C1C(=O)O[C@@H](C=C(C)C)[C@H]1O)OC(C)=O 2356509932 HHTIRRPXBFOLAU-SDHOMARFSA-N 474.594 4.669 0 1 JJAF CC(C)=C[C@@H]1O[C@@H]2C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@H]2[C@](C)(O)[C@H]1O 2356708235 HJWDHAWGQLFXQP-SKGBDEBDSA-N 486.693 4.587 0 1 JJAF COc1ccc(C2=NO[C@@H](Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccccc3OC)C2)cc1 61959375 BEKHJPAXKGOOSV-XMMPIXPASA-N 496.567 4.691 0 3 JJAF COC(=O)[C@]1(O)C[C@@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1c1ccc(Br)cc1 263590255 DQVPRETUMYRAOI-WRALFONMSA-N 480.358 4.556 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2OC)c1 769032 GSZGSWUVVHVJJT-RSXGOPAZSA-N 494.975 4.817 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCc1ccccc1N 771748 WXPKOPKIPCIOPK-UPVQGACJSA-N 467.928 4.868 0 1 JJAF Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)cn1 838559 ZYEZQNYEPMBWQN-UHFFFAOYSA-N 497.574 4.853 0 1 JJAF COc1ccc(-n2ncc(C(=O)NCc3cccs3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 8597577 XVCHOWNWYQPDGH-UHFFFAOYSA-N 496.633 4.987 0 1 JJAF CO[C@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 13529096 XCFPLLCIHJYTAQ-XTEPFMGCSA-N 478.608 4.708 0 1 JJAF CCN(CC)CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 16042760 CYRJFSLVTWAUNE-GGXMVOPNSA-N 486.660 4.708 0 1 JJAF biogenic CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@H](C(=O)O)[C@H]1C(=O)O 26496156 JMEMBXFRHGMSIN-SBFWRKJZSA-N 492.959 4.732 0 1 JJAF O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCOCC5)cc4)cc3)o2)n1 29136080 FQUUDBPRGWOYTB-UHFFFAOYSA-N 497.551 4.750 0 1 JJAF CC1=C(C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)[C@@H](c2ccc(Br)cc2)n2nnnc2N1 34145402 CEVUNMYPONAMJR-RDOJZNBBSA-N 474.403 4.729 0 1 JJAF CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCCCC2)cc(N2CCCC2=O)c1 38577758 ZUHGWKKVGZYBPH-NSOVKSMOSA-N 491.676 4.561 0 1 JJAF O=C(O)COc1cccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1 40974598 BAHMSWMBSNWHJY-ZCYQVOJMSA-N 451.950 4.651 0 1 JJAF CC(C)Oc1ccccc1N1CCN(CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 42891642 YYNRMEFVRGJRRZ-UHFFFAOYSA-N 485.632 4.577 0 1 JJAF in-vitro CC(=O)c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cccc12 45334337 OCGJTGVSBFXCLS-UHFFFAOYSA-N 453.546 4.986 0 1 JJAF O=C1O[C@](CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)c(F)c1 45495583 WTOUPYGYBQKWHS-DWRQWFAISA-N 480.919 4.916 0 1 JJAF O=S(=O)(N[C@@H](c1ccc(C(F)(F)F)cc1)c1cnccn1)c1ccc(C(F)(F)F)cc1 72103267 LIWZPPSVYWFYCG-KRWDZBQOSA-N 461.387 4.582 0 1 JJAF Cc1cccc(N2CCN(C[C@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)c1 73156860 ZCHRUGBCSUSQNZ-SANMLTNESA-N 476.592 4.512 0 1 JJAF CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1 73198285 VGMBHJAWCLZXJE-UHFFFAOYSA-N 456.033 4.573 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187124 MNSZKAGBZSIIDE-UHFFFAOYSA-N 492.986 4.953 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1cccc3ccccc13)C[C@H](Cc1ccccc1)N2 82204981 YHNPLDOUAJEWSW-SANMLTNESA-N 488.591 4.860 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N(C)CC(C)C)c(-c3ccccc3F)n2)cc1OC 82217005 CDHNJDWNDIITMY-UHFFFAOYSA-N 480.584 4.707 0 1 JJAF COc1cccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4ccccc4)cc3n2)c1 95566864 HJFJZJWULQCHFO-UHFFFAOYSA-N 479.540 4.627 0 1 JJAF COc1cc(N2Cc3ccc(Sc4ccccc4)nc3C2=O)ccc1OCCN1CCCC1 95589447 PULOMQYOCPKDEH-UHFFFAOYSA-N 461.587 4.876 0 1 JJAF O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccc(CN4CCOCC4)c3)n[nH]c2c1 98184978 CVMCIQIOWUFBGE-VLXKKGHZSA-N 476.580 4.943 0 1 JJAF Cc1nc2ccccc2n1C1C[C@H]2COC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1 101090301 PIYDNEWDZZFKKO-GSDHBNRESA-N 472.633 4.797 0 1 JJAF COc1cc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C2=C(O)CCCC2=N3)cc(OC)c1OC 102689959 YQCNSORBSYEBKK-OAQYLSRUSA-N 450.470 4.782 0 1 JJAF O[C@@](Cn1cncn1)(Cn1nnc2ccccc21)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103176132 NLKYFMROHZEWDR-QHCPKHFHSA-N 481.343 4.710 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1F 113878863 JPBSDNQHGWUYLT-HXUWFJFHSA-N 495.885 4.551 0 1 JJAF CCCCOc1ccc(NC(=O)N[C@@H](COCc2ccccc2)C(=O)NCCc2ccccc2)cc1 136618391 HWNWXVSQBFOHFT-MHZLTWQESA-N 489.616 4.931 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCCN4CCCCC4)cc3)oc2c1 139337834 QCNYNVUZTMXRQM-IBGZPJMESA-N 460.578 5.000 0 1 JJAF CC(F)(F)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1 140603347 VRKIBLMQZSLKNF-UHFFFAOYSA-N 466.444 4.687 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)(C)C)CC4)c(C)cc2OCC3)n(C(C)C)n1 204424531 ROEMKOMVFBZVIY-FQEVSTJZSA-N 491.684 4.876 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)C(CO)(CO)[C@@H]2CC4)O1 257405385 DIKWKAQBKMFLHS-OCOROQEWSA-N 472.666 4.776 0 1 JJAF endogenous,in-man COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1OC 299852323 QIPCLAXOMKMKES-UHFFFAOYSA-N 469.423 4.618 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 299875205 CQKRMCWBVRPFMB-FDFHRIOJSA-N 486.634 4.502 0 1 JJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 586880465 ZLLLMWQOAJCYRC-UHFFFAOYSA-N 455.255 4.903 0 1 JJAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586882519 WOZKYHKOCSMFCP-UHFFFAOYSA-N 481.961 4.946 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(-n4cccn4)c(F)cc3[nH]1)C(=O)OC2 586915141 HHCPOEKCWSCNGW-LHHJGKSTSA-N 476.508 4.702 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(Br)c(O)c4[nH]3)c2)cc1 586930263 BGDQOCICUGUQNA-UHFFFAOYSA-N 472.364 4.832 0 1 JJAF O=[S@@](CCCc1nc2ccc(I)cc2[nH]1)c1ccc(Br)cc1 586957809 BZDAIEVJPJMMKF-QFIPXVFZSA-N 489.176 4.670 0 1 JJAF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)c21 587032391 JFJTUEGGSNUKCG-MRXNPFEDSA-N 482.631 4.543 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5Cc6ccccc6S5)[nH]c4c3)cc2)CC1 587038663 BEMGOUMFRLMARX-HHHXNRCGSA-N 497.668 4.995 0 1 JJAF N[C@@H](Cc1ccccc1Cl)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587059343 PVNQYZFPVZWVOB-KRWDZBQOSA-N 461.374 4.913 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587140463 GYMJSLCRPFOXIK-HNNXBMFYSA-N 464.872 4.835 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12 587154129 JPEAOODKIGFXJF-UHFFFAOYSA-N 490.310 4.631 0 1 JJAF O=C(NC1(c2nc3cc4cn[nH]c4cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587240795 WZEVFIJQZXUROM-UHFFFAOYSA-N 479.540 4.984 0 1 JJAF C[C@]1(c2ccccc2NC(=O)CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338134 QMOLDFCNARPVCG-AZGAKELHSA-N 463.461 4.609 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CC4(CCN(C(=O)OC(C)(C)C)CC4)Oc4ccccc41)[C@@H](C2)C3=O 587441524 GGALSPYQYIQOGB-MMTVBGGISA-N 477.557 4.890 0 1 JJAF Cc1nn(C[C@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1Br 587657216 QXLXOJHWQFHZSK-ZDUSSCGKSA-N 483.341 4.755 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OC(C)=O 587679428 QRXRIAUXDAPYTI-NIVTXAMTSA-N 487.163 4.908 0 1 JJAF Cc1ccn2c(Br)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)nc2c1 587685915 USCFEJKIDVBBPM-MGPLVRAMSA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CO)OC=C2OCc2ccccc2Cl)N1 587701226 WVAFTIIDAYJXMH-MCMMXHMISA-N 480.761 4.936 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(N1CCOCC1)=CSc1ccccc12 587857222 PXNFPJLYJDQRBK-PEBXRYMYSA-N 461.400 4.645 0 1 JJAF O=C(Nc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1)c1ccc(CN2CCCC2)cc1 653784788 GORGRRSSRMWPEC-UHFFFAOYSA-N 456.498 4.719 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)NC2(CC2)Cc2ccc(Br)cc21 961616162 RANVRROILMFZNI-NRFANRHFSA-N 495.211 4.705 0 1 JJAF COc1ccc(C2=COc3cc(OC)cc(OC)c3[C@@]23N[C@@H](C)Cc2c(OC)ccc(OC)c23)cc1 963632037 DXVBDEAUXPJUHY-SFNQZPIRSA-N 489.568 4.941 0 1 JJAF CCOC(=O)C[C@H]1c2ccccc2CCN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772615011 NSGCADJYIQMUDE-YWEHKCAJSA-N 499.611 4.533 0 1 JJAF CCN1CC[C@H](N(CC)C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1=O 1772631375 RUXBDFHYQIJTFU-SFHVURJKSA-N 486.494 4.914 0 1 JJAF COc1ccc(C(=O)N[C@H](c2nc(C(=O)NC3CCC(F)(F)CC3)cs2)C(C)C)cc1OC 1772658147 VRYWHJVJRMUQQS-IBGZPJMESA-N 481.565 4.595 0 1 JJAF COc1c(-c2ccc(-c3ccccc3)cc2)oc2c(CNCCCNCCCCN)cccc2c1=O 1857538255 LJTZYGPCRSGITE-UHFFFAOYSA-N 485.628 4.944 0 1 JJAF Cc1cc(Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)n(Cc2ccccc2C)n1 1857560749 SSZHTNPPHJJEGL-UHFFFAOYSA-N 454.530 4.859 0 1 JJAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2Cc2ccccc2)c1 1857562082 JNRJOYWUUSGFTE-ZCYQVOJMSA-N 450.542 4.566 0 1 JJAF O=C(c1ccccn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857562611 DXBNZYOSJHQYMK-QFIPXVFZSA-N 467.491 4.586 0 1 JJAF CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CC5)c4n3)cc2)CC1 1857643133 RXXROGBMDFPJOO-UHFFFAOYSA-N 457.607 4.808 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(SC3CCCC3)c2)[C@H]1NC(C)=O 1857649712 BJSWXMQEZQCCPZ-ISJGIBHGSA-N 474.667 4.673 0 1 JJAF C[C@H](NC(=O)NS(=O)(=O)c1ccccc1)c1cc(Br)ccc1OCc1ccccc1 1857751048 KTLJMBMJPOWZHN-INIZCTEOSA-N 489.391 4.777 0 1 JJAF CCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@@H]1C(=O)C(C)(C)C(=O)[C@@H](C)[C@@]1(C)O)OC 2356551297 YISCQTHSBLSJHQ-FLDNMOITSA-N 484.077 4.728 0 1 JJAF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC=C1[C@@H]2CC[C@]2(C)[C@H]([C@@H](CO)C[C@@H](O)[C@@H](O)C(C)(C)O)CC[C@]12C 2356563266 VFAVAJMDEDOYNT-CHYQTWLKSA-N 490.725 4.652 0 1 JJAF O=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCc1ccccc1 12477437 NEDBCBYFNVNJRH-UHFFFAOYSA-N 475.545 4.966 0 3 JJAF CCOC(=O)C1=C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 34131187 RRKSKPJRSQCTPP-UIOOFZCWSA-N 477.582 4.980 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCc1ccccc1Br 770740 XYMZABJVEMFGPF-IFMALSPDSA-N 469.335 4.849 0 1 JJAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1 776135 VPTIGIFFRZQCIU-XMMPIXPASA-N 450.579 4.972 0 1 JJAF CC(=O)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 776757 IYHCPNIDXOOEDC-LVXARBLLSA-N 477.649 4.942 0 1 JJAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc(Cl)cc1 1491466 JFSOKTWCCJAICZ-UHFFFAOYSA-N 470.959 4.646 0 1 JJAF O=C(O)CCc1ccc([C@H](CCCc2cccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1 1541649 JBBAECWQHGLAPQ-JOCHJYFZSA-N 487.021 4.837 0 1 JJAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492289 GWEFSZPFOZJKHY-JOCHJYFZSA-N 454.542 4.630 0 1 JJAF Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2 3818349 SGRCNQIRJKNQJN-UHFFFAOYSA-N 481.552 4.766 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204879 ZKLMAWPMJOZAFZ-QQKQFIJSSA-N 482.939 4.819 0 1 JJAF COc1cc(OC)c(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1Cl 8611662 BILYLOXLKQLKQO-UHFFFAOYSA-N 465.937 4.882 0 1 JJAF CN1C(=O)[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)N=C(C2CC2)c2ccccc21 13488543 PQGGRSQXWLHVRA-HXUWFJFHSA-N 483.412 4.585 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3c(ccc(O)c3F)[C@@H]12 13651619 HSQUNGACABVJBQ-RQMIOOJKSA-N 472.338 4.692 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCC)O1 27552907 UPGFSDYCNLVAHR-MGIOOREESA-N 450.616 4.958 0 1 JJAF CC1(C)C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@]2(C)O)OC1(C)C 49784495 HBOZWEXIYDEFRF-HCCPVHBFSA-N 476.698 4.658 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN[C@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)C[C@H]23)n1C 64540699 VTGDLGOSPAKXEA-KGVIQGDOSA-N 477.556 4.989 0 1 JJAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccc(Cl)cc2)n1 82085894 LIIJXBCYKAMBFY-NRFANRHFSA-N 495.988 4.688 0 1 JJAF CC(C)[C@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206595 MHJYQPODXGCQLE-QGZVFWFLSA-N 453.414 4.663 0 1 JJAF CO[C@]12C=C[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95592848 MFIWLPVODKSMKX-XELDOGJXSA-N 479.661 4.580 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 100756887 FMDTZGRGHLMLSW-WCCBULMPSA-N 494.510 4.658 0 1 JJAF O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1 117721104 NMPBETGMQHPGMS-QFIPXVFZSA-N 452.894 4.744 0 1 JJAF CC/C=C/[C@H]1C/C=C/C=C\[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C\C[C@@H](C)/C=C\C=C(C)\C=C/C(=O)O1 169358203 OYPWVSHNWVXFOC-OHDVMIKLSA-N 456.623 4.740 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OC(F)F 169694959 PUPOXPGISMEVTO-WOJBJXKFSA-N 468.456 4.831 0 1 JJAF Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CF)c12 169708401 UTJMDGXSKIEZQV-OAHLLOKOSA-N 489.592 4.835 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(Cc2cccc(F)c2)C1=O 201255819 LIEQQBASXLOVDS-DXIQOCIQSA-N 475.608 4.852 0 1 JJAF O=C(O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Oc2ccc(CO)c(F)c2)cn1 218493981 JDJWKYYLBOHSSI-UHFFFAOYSA-N 451.237 4.763 0 1 JJAF COc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)c(-c2cccc(O)c2)c1O 299859929 ZCZIHRDIJBRCRT-UHFFFAOYSA-N 462.546 4.890 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)C1 299885438 VNCMBXOHYDTJOH-BSLALVQMSA-N 487.959 4.697 0 1 JJAF CN(C)CCCNc1nc(N2CCOCC2)nc2cc(-c3ccc(C(F)(F)F)cc3)sc12 473087677 LQXQAAMRYFXHMA-UHFFFAOYSA-N 465.545 4.577 0 1 JJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cccc(I)c3[nH]2)cs1 587018877 BRMGZQWDBZPPHS-UHFFFAOYSA-N 475.315 4.859 0 1 JJAF O=C(Nc1nc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)cs1)c1cccc(O)c1 587019946 UBWHYRYYRDGTSS-UHFFFAOYSA-N 465.279 4.609 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)c(O)c2[nH]1)c1cc(F)ccc1F 587140562 NEZJEFFPSPWJIE-UHFFFAOYSA-N 480.290 4.777 0 1 JJAF Fc1ccc(-c2ccnc3c2c(C2CC2)nn3Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 587164901 FAJSBWFMLKQOSV-UHFFFAOYSA-N 453.403 4.800 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329924 AWGZYXAIVNNXKM-KODIZUCMSA-N 483.536 4.579 0 1 JJAF COC(=O)c1cccc(OCCOc2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)c1 587441507 KXFFTGHSKAFOJO-QDPGVEIFSA-N 474.509 4.602 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540978 CMKCMDDGSHDKDA-GBXCKJPGSA-N 487.291 4.688 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnccn3)c(=O)c3ccccc23)c(O)c1 587661773 UHKPFBOVWKYWAV-UHFFFAOYSA-N 471.561 4.654 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)c(=O)c3ccccc23)cc1OCC 587671124 XTWFMNHEEQWYNT-HXUWFJFHSA-N 497.551 4.554 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc(I)c2)N1 587738172 KVGWVEASWGCBLP-VPTHRUTESA-N 464.091 4.956 0 1 JJAF CCCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587797615 WKUNDYMLRDMPGS-FATZIPQQSA-N 478.358 4.553 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CC12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587863336 GMGZENNICKBSDB-IWENEADUSA-N 486.498 4.590 0 1 JJAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ncccc4C)cc32)c1C 653681047 SYJQJCXSSUJCKX-JWGURIENSA-N 471.605 4.566 0 1 JJAF CC1(C)C[C@]2(N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2cc(Br)ccc2O1 962631402 KQRKAYZEPQZVGB-OXJNMPFZSA-N 486.284 4.751 0 1 JJAF CCc1sc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Br 962648279 ZEPYMEOQUWIBEG-WFASDCNBSA-N 450.276 4.660 0 1 JJAF O=C1Oc2ccccc2[C@]2(c3ccsc3CCN2Cc2cccnc2)[C@H]1[C@@H]1NCCc2ccccc21 962993523 CDQKZQYWNMLNAQ-LXQNXJGFSA-N 493.632 4.867 0 1 JJAF Cc1ccnc2c1CCN[C@]2(c1cnc2cc(Br)ccn12)C(Cl)(Cl)Cl 963072612 UEGPQVUKOXBNDY-INIZCTEOSA-N 460.590 4.560 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2n[nH]c3cccc(Br)c23)N1 963188762 WNGKFYHHPSUSQB-ABAIWWIYSA-N 474.664 4.686 0 1 JJAF O=C(NCCCc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O 1772571977 LHPJMYNVYPRSJR-UHFFFAOYSA-N 492.616 4.889 0 1 JJAF COC(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(Br)cc2)c2ccccc2c1O 1772645062 AIXUAFUDUFCLRU-UHFFFAOYSA-N 492.391 4.946 0 1 JJAF COc1ccc(C(=O)[C@@H](Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(F)cc2)cc1 1772651540 ZVCBYBGTWSDYIE-QFIPXVFZSA-N 459.477 4.510 0 1 JJAF COc1ccccc1-c1cnc2c(=Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)[nH]ccn12 1857605277 HTHYUVDFHSDZIH-UHFFFAOYSA-N 485.569 4.680 0 1 JJAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1OCC(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1 1857756876 XXSFQAXBFAGUQF-RPWUZVMVSA-N 499.350 4.512 0 1 JJAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@@H]2CCC[C@H]12 1857757645 CZPLLQFPEKLFCE-POGFHVCPSA-N 462.546 4.909 0 1 JJAF Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(ccc(O)c4O[C@H]3c3ccc(O)cc3)[C@H]2O)cc1 2356733595 JCGHGXDDMUTYTL-IXDWGBGWSA-N 470.477 4.659 0 1 JJAF CO[C@H](C[C@@H](CCOC(=O)c1ccc(O)cc1)C(=O)O)C1=CCC[C@@H](OCCCC(C)C)O1 2356792957 KDBNLPAHHNFRPZ-PTUXOGIPSA-N 464.555 4.518 0 1 JJAF COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1 61959420 JFSFFOSMTMIOSP-PUWQJRQGSA-N 454.526 4.704 0 3 JJAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 760195 OMTQUQPOLYKMII-XMMPIXPASA-N 488.657 4.808 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)Nc4ccc(F)cc4)cc2)C(=O)[C@@]31C 2109589 JQMVEAWHFSIZSP-MUUNZHRXSA-N 498.514 4.808 0 1 JJAF biogenic CCc1ccccc1N(C(=O)c1cccs1)C(=S)OCCN1C(=O)c2ccccc2C1=O 3648377 ASCVMMBBYCKNNV-UHFFFAOYSA-N 464.568 4.555 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc(O)c(F)cc3[C@@H]12 13651618 AAFIUUNNZAMWCS-GFVINXBMSA-N 472.338 4.692 0 1 JJAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5ccc(Cl)cc54)c3=O)C[C@@H]21 13807880 OGKGHTJVLKHAMN-IFXJQAMLSA-N 482.005 4.641 0 1 JJAF CO[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23360837 SPVLIWURVCWIKT-NDEPHWFRSA-N 480.599 4.946 0 1 JJAF COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c23)n1 28530192 JMBRSOSTPISLLH-UHFFFAOYSA-N 457.962 4.692 0 1 JJAF CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nnc(N)s4)cc3)nc2n1 28980042 ZFGVHTJRILVQEN-UHFFFAOYSA-N 485.642 4.847 0 1 JJAF C[C@H](Nc1c(-c2c(F)ccc(OCCCCN(C)C)c2F)c(Cl)nc2ncnn12)C(F)(F)F 40584822 QHBMOSBSGXNWHS-NSHDSACASA-N 492.880 4.806 0 1 JJAF CCCCc1cccc2c(C3=C(Br)C(=O)NC3=O)c(-c3ccc(OC)cc3)[nH]c12 40917496 GWXIZFCXSQITPD-UHFFFAOYSA-N 453.336 4.949 0 1 JJAF Clc1ccc([C@@H]2NC(N3CCN(c4ccccn4)CC3)=NC3=C2CCc2ccccc23)cc1 45299531 MSNNRYGNMIHBPM-VWLOTQADSA-N 455.993 4.915 0 1 JJAF COc1ccccc1N1CCN(C[C@@H](F)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 71296233 QULJKIQETSQZKV-DEOSSOPVSA-N 473.592 4.547 0 1 JJAF Clc1ccc(-c2ccc(C3=NO[C@@H](c4c[nH]cn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1 84729219 KECNMIOXQSMLDW-VWLOTQADSA-N 474.952 4.630 0 1 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JJAF CC(C)Cn1c(SCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)nnc1-c1ccc(Cl)cc1Cl 586965548 RFCMMOBMRLDOMO-UHFFFAOYSA-N 483.816 4.884 0 1 JJAF CC(C)(Oc1ccc(Br)cc1)c1nc2cc(I)cnc2[nH]1 586996058 OFZMTWLXFXOEGI-UHFFFAOYSA-N 458.097 4.639 0 1 JJAF CCn1cc(Br)c(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)n1 587001264 VMBLFXYPAYGOHY-UHFFFAOYSA-N 494.802 4.587 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C[C@H]2CCCC[C@H]21 587027467 RADZPFYRVQOTEL-ZMYBRWDISA-N 497.564 4.993 0 1 JJAF Cn1nc(-c2nc3nccc(Br)c3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130618 NDMINFPLQJBTIX-UHFFFAOYSA-N 471.265 4.938 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(OC)c(OC)cc3[nH]2)c1C 587165501 CJUPYCGNFHVVOQ-UHFFFAOYSA-N 451.498 4.916 0 1 JJAF C[C@]1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173545 DKKMHHZWCUUHPA-HSZRJFAPSA-N 485.924 4.785 0 1 JJAF CC[C@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369644 MSXBRXPASGMIKK-ISKFKSNPSA-N 489.952 4.757 0 1 JJAF 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C[C@@H](NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82197273 LASAMHPHZJFACI-VEXUSMLFSA-N 464.537 4.529 0 1 JJAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cccnc1Oc1ccccc1 82198993 JSOIGPBFCNLJQV-UKILVPOCSA-N 497.636 4.597 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199082 YSGPOXBCPNBCAV-UUZAOLLBSA-N 482.596 4.901 0 1 JJAF COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCc1ccccc1 96270356 QOEWGDITQMOJFF-VWLOTQADSA-N 458.514 4.646 0 1 JJAF CN(C)CC1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4ccc(C(=O)O)cc4)cc23)CC1 114037107 LFUJMBTUUNTBEF-UHFFFAOYSA-N 457.574 4.971 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)[C@@H]2c2ccccc2OC)cc1 169694870 YGFDRVPYXNZANO-CLJLJLNGSA-N 496.519 4.823 0 1 JJAF CN(C)C(=O)c1cc2c(c(-c3cccc(C4=CCCC4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 198683934 PGDAOJJPUPXGSS-HUBRWUETSA-N 481.662 4.719 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@]45CCCN(C(C)C)C5)cc2OCC3)n(C(C)C)n1 204428114 AZJSDKXZDKMCCZ-NDEPHWFRSA-N 489.668 4.934 0 1 JJAF COc1cc([C@H]2Oc3cc(O)c(C/C=C(/C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O 238789870 YHOYRZLJSAAOGW-MEDHUHAMSA-N 454.519 4.725 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)N2CCCCC2)[C@H]1c1ccccc1 299811283 BZVNIMPLZFMGDD-SBUWMIOTSA-N 464.606 4.743 0 1 JJAF CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N[C@]21C(=O)Nc2ccc(Cl)cc21 299811626 LEBRMWJALPDRDP-CDRKEARJSA-N 471.988 4.507 0 1 JJAF COc1cccc(-c2cnn(C[C@@H]3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1 299858024 PPTBVXFOIIBLHP-HXUWFJFHSA-N 496.563 4.854 0 1 JJAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccc4ccccc34)C2)cc1 473112836 DLFXYHXMQWTTSB-SANMLTNESA-N 457.555 4.852 0 1 JJAF c1ccc2c(c1)OC[C@@H](CN1CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC1)O2 473154786 LTBPWXMCJRDIKD-XMMPIXPASA-N 485.584 4.721 0 1 JJAF COC(=O)c1cc2nc(Cn3nc(C)c(Br)c3C)[nH]c2c(F)c1Nc1ccccc1 586979355 XNQWQUWHMUKWBE-UHFFFAOYSA-N 472.318 4.856 0 1 JJAF Cc1cc(-c2nc3cc(C(=O)N(C)C)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587057939 AJXBCZIDYJHZOZ-UHFFFAOYSA-N 458.953 4.995 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2c1 587111767 DHZNALWDFKUBGV-IBGZPJMESA-N 484.272 4.530 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc([C@@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)cc1 587203784 UFKLEOFDDOPDOI-JOCHJYFZSA-N 489.484 4.584 0 1 JJAF CCc1ccc2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)[C@@H](c1ccc(OC)c(OC)c1)O2 587413125 PYJCRZQDPKYFMK-NAKRPHOHSA-N 473.525 4.720 0 1 JJAF CCOC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513274 JBQCXSWXOVBAIZ-WINIVTDRSA-N 471.594 4.870 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Br)cc1)c1cncnc1 587538380 AGNPGLYBIMBFSR-URXFXBBRSA-N 475.298 4.850 0 1 JJAF CC(C)(C)OC(=O)NC[C@@]1(CCCCC2OCCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567986 AZAJJPXDTKSUGV-AJTFRIOCSA-N 499.560 4.551 0 1 JJAF NCCOc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587576162 GBAOOPATGPDWQV-LBNVMWSVSA-N 453.494 4.635 0 1 JJAF Cc1ccc([C@@]2(c3ccc(CC(=O)O)n3C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587580893 ZXVFCEHEIHUZPU-LSYYVWMOSA-N 469.493 4.572 0 1 JJAF O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661565 QMURIZKXTVBBHY-UHFFFAOYSA-N 488.478 4.590 0 1 JJAF COc1nc(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587684252 YXYSZOVPBYGQGB-YYSFKGJASA-N 458.169 4.860 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N1 587756199 QIORCTZXPVKQAI-ZVGUJKQYSA-N 478.406 4.942 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)N1 587764319 DJTYLPVULDPIKQ-MYYSRTQBSA-N 470.386 4.789 0 1 JJAF COCCOCCCc1ccccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587795241 RAGXAARGSNMONO-WAIKUNEKSA-N 450.392 4.982 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2c(C)cc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587797127 LVLMUSOLPYBPIH-GYCJOSAFSA-N 476.386 4.814 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2cc(C)ccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587800781 ZEVAZCYEPAGAJY-IQMFZBJNSA-N 462.359 4.771 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587807208 LWVIBZUBWASALP-JLCFBVMHSA-N 450.348 4.555 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(CC(=O)O)cc12 587832124 YUKJSBQPPVYDHE-YMXBGEKHSA-N 480.333 4.586 0 1 JJAF CC(C)(O)c1ccc(N[C@H]2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653818650 PJZWIRDRRBYMKP-QFIPXVFZSA-N 453.590 4.924 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cc(C)n(C)n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673033 FUAQHBBHZQIRIW-JOCHJYFZSA-N 459.468 4.552 0 1 JJAF Cn1c(-c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)o2)nc2ccccc21 962695641 IYIMXIAJKKALKJ-OXQOHEQNSA-N 459.399 4.680 0 1 JJAF COC(=O)c1ccc(COc2ccccc2[C@@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962732010 VVJGWYRWDFZUQK-DVECYGJZSA-N 473.447 4.554 0 1 JJAF CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C)c1-c1ccc(F)cc1 1772571060 XQTSSIROHCFDDH-UHFFFAOYSA-N 495.595 4.675 0 1 JJAF O=C(Nc1ccccc1CNc1nc2ccc(OCCN3CCOCC3)cc2s1)c1ccccc1 1772586077 MQQMZXGREANPBJ-UHFFFAOYSA-N 488.613 4.872 0 1 JJAF [C-]#[N+]c1ccccc1CN1C(=O)[C@@]2(N[C@H]1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 1772612925 MOAKYRTZLIRQDX-DJOMGAAESA-N 484.644 4.781 0 1 JJAF Cc1ncn(C2CCC2)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)n1 1911573039 PIEVXNJSXLPQBC-MOPGFXCFSA-N 488.514 4.713 0 1 JJAF COc1cc([C@@H]2Oc3c(C)c4c(c(OC)c3C[C@H]2O)CC[C@@H](c2ccc(O)cc2)O4)cc(OC)c1O 2356463746 KZYBDFDELTUTDY-BUEREQSYSA-N 494.540 4.535 0 1 JJAF O=C(CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1C(F)(F)F 12929030 XOPQSNCJTJIIDH-UHFFFAOYSA-N 485.462 4.706 0 3 JJAF COc1ccc(CCNC(=O)[C@H]2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1 13478547 ZDPPBXYTZTVHCG-GOSISDBHSA-N 460.374 4.585 0 3 JJAF CCC[C@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205713134 AIMCEYBRJSRROQ-VSCPTIONSA-N 458.599 4.670 0 3 JJAF COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1 13441439 DVALOPXWVWHIHY-SFHVURJKSA-N 492.066 4.957 0 1 JJAF Nc1nc(Nc2ccccc2NS(=O)(=O)c2ccccc2)ccc1C(=O)c1c(F)cccc1F 14945641 ZVPVPYCGZWPGFO-UHFFFAOYSA-N 480.496 4.717 0 1 JJAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCc3ccccc3)CC(=O)N12 15954040 WCCOIWZRZCXKKL-VIZCGCQYSA-N 493.607 4.884 0 1 JJAF biogenic O=C(NC(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21 28118355 XRANFMZQMGBCBL-VWLOTQADSA-N 475.552 4.506 0 1 JJAF CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc(c23)C1=O 28712251 BYCNYNLTWSGIQH-UHFFFAOYSA-N 486.450 4.540 0 1 JJAF Cc1nc(C)c(-c2nnc(SCCCN3CC[C@@]4(CCc5ccc(F)cc54)C3)n2C)s1 64539579 AEUDDHALUDWNEZ-QHCPKHFHSA-N 457.644 4.767 0 1 JJAF COC1=CC(=O)O[C@]2(/C=C/c3ccccc3)[C@H]1[C@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 73197030 XRZOOBAREQKOOU-LDTJXHHCSA-N 456.494 4.685 0 1 JJAF COCCNc1ncc(-c2nc3ccccc3s2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82167309 HDALOJQXICKCKA-UHFFFAOYSA-N 452.536 4.504 0 1 JJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2cn[nH]c2)cc1F 95581516 UHUQHKDDWHLZJU-UHFFFAOYSA-N 487.872 4.592 0 1 JJAF Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC(C)C)c2)CC1 95585093 FOCDXZMZPHBJOJ-UHFFFAOYSA-N 479.330 4.653 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95591680 IPFGLNZEKYZGIT-GVOMISRNSA-N 479.661 4.558 0 1 JJAF COc1ccccc1[C@H]1c2c(C(C)(C)COC(C)=O)n[nH]c2C(=O)N1c1ccc(SC)cc1 96176958 SQFAVZAQOVRYFZ-QFIPXVFZSA-N 465.575 4.731 0 1 JJAF COc1ccc([C@H]2C/C=C/C[C@@H](C)Oc3ccccc3C(=O)N(C)[C@H](C(C)C)C(=O)N2)c(OC)c1 100085195 BFWSPGRNJVUHOI-VOQLGXFISA-N 480.605 4.775 0 1 JJAF CCc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 100269959 FVVMHPVCZCTJNB-YADHBBJMSA-N 490.537 4.625 0 1 JJAF Cc1nc2c(Cl)cccc2c(N2CC3(CCOCC3)c3ncc(N4CCOCC4)cc32)c1C 118097531 FANYVKLLGUXXSS-UHFFFAOYSA-N 464.997 4.937 0 1 JJAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)C1(C(F)(F)F)CC1 118394820 FXWCWRXJHJWPAV-MRXNPFEDSA-N 451.399 4.630 0 1 JJAF NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccccc2OC(F)F)c1 143205811 JSTZALWKYWYCSN-UHFFFAOYSA-N 485.468 4.528 0 1 JJAF C[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@H]1C(=O)O 145504408 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499.518 4.644 0 1 JJAF NC(=O)c1c(N)n(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3nc12 299833720 WCBZRASNLTVWDT-UHFFFAOYSA-N 490.445 4.526 0 1 JJAF CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1 473089882 MNKSLZNPCRRMKJ-UHFFFAOYSA-N 473.592 4.566 0 1 JJAF CCCc1c(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc2c1OCC[C@@H]2C(F)(F)F 473106353 WQAUTIGHUZYURS-KRWDZBQOSA-N 456.505 4.899 0 1 JJAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586953846 SWUUJSOAWSTNQQ-UHFFFAOYSA-N 475.424 4.536 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)C[C@@H]2CCCC[C@@H]21 586957710 DLRHIJGKJATCHC-RCBQFDQVSA-N 451.379 4.959 0 1 JJAF C[C@@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)s1 587022638 SUWWRMZXABOZMP-SNVBAGLBSA-N 468.482 4.559 0 1 JJAF COc1ccc(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)c(OC)c1OC 587107416 SHCYRTTWNKFSRY-UHFFFAOYSA-N 455.466 4.766 0 1 JJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(O)nc(S)nc2[nH]1 587117656 HPLOIQYPMRURIZ-ZETCQYMHSA-N 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JJAF O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CCN1Cc1ccc(Cl)c(Cl)c1 12479180 DGOMEELXOXSMPG-LFAGZIFBSA-N 498.454 4.883 0 3 JJAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCc1ccccc1Br 767062 AQWXIEIQTYKKQX-GMAHTHKFSA-N 465.347 4.866 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCc1ccccc1N 771950 FCPXHNXKNOQSMJ-LADGPHEKSA-N 467.928 4.868 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1cc([C@@H](c3ccccc3)c3cccnc3)cn1)C2 3793166 BGIILQPESRXMGT-NGOKVRLYSA-N 453.542 4.727 0 1 JJAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4310686 AKELJTIXISCQAX-FGZHOGPDSA-N 451.970 4.622 0 1 JJAF CCSc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832262 WFKIAURHDAAYMT-UHFFFAOYSA-N 470.558 4.830 0 1 JJAF COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(C(=O)Nc1cccc(C(F)(F)F)c1F)CC2 28524604 FNAMOYCZOLUALI-GASCZTMLSA-N 480.506 4.977 0 1 JJAF CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)c(Cl)cc3n2CC2CCOCC2)cc1 29046963 UXWNOIVBGXLRRS-UHFFFAOYSA-N 477.026 4.899 0 1 JJAF COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O 38217880 WYTXJLWGOIYXTG-UHFFFAOYSA-N 491.544 4.764 0 1 JJAF CC1(C)C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C 49783813 HBOZWEXIYDEFRF-VXFVXYIPSA-N 476.698 4.658 0 1 JJAF CCCN(CCC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 64261552 HMCVGNIROQDSEO-UHFFFAOYSA-N 487.666 4.988 0 1 JJAF CC(C)(C)NC(=O)c1cn(-c2cccc(-c3ccc([C@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72110175 UBOJZLRKEYASPJ-DHIUTWEWSA-N 481.552 4.769 0 1 JJAF CC[C@@H](Sc1nnc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O 73169649 IVPUYBNYFDUOIJ-MRXNPFEDSA-N 465.362 4.997 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N(C)Cc3ccccc3)n2)cc1 82067135 UTUSIMGZVXMLDA-UHFFFAOYSA-N 487.560 4.938 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)co1 82068980 DJJLOOIZRISLLW-DEOSSOPVSA-N 457.574 4.998 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC 82213365 FEODKNXMJVNCQG-NOZRDPDXSA-N 496.648 4.718 0 1 JJAF C[C@@H](Nc1nc(Nc2ccc([S@@](=N)(=O)C3CCCC3)cc2)ncc1Br)C(C)(C)O 96170607 PLXAEHIIAZHAND-MUWSIPGASA-N 482.448 4.902 0 1 JJAF COc1ccccc1CNC(=O)C1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1 146729091 RMKLGVKQJRAOJL-UHFFFAOYSA-N 450.970 4.647 0 1 JJAF c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5(CCOCC5)C4)cc3)c2n1 147585992 QWDPLTNITSUDPA-UHFFFAOYSA-N 451.534 4.633 0 1 JJAF CCOC(=O)c1ccc(-n2c(O)c3c(c2O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@@H]32)cc1 169688651 LGKNHSRBHBKCRN-RXVVDRJESA-N 466.921 4.793 0 1 JJAF Nc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)ccn1 169710554 GEMPCSRFZFFMFY-NRFANRHFSA-N 458.543 4.909 0 1 JJAF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl 169729860 FIRZGGSSIZRSGF-UXHICEINSA-N 465.333 4.986 0 1 JJAF c1cc2cc(-c3ccc(-c4cn5ccc(C6=NCCCN6)cc5n4)cc3)[nH]c2cc1C1=NCCCN1 204891387 WKISEUWBBYKLGT-UHFFFAOYSA-N 473.584 4.629 0 1 JJAF C[C@@H]1CC[C@H](Oc2ccnc3c(Br)cccc23)CN1C(=O)c1ccccc1-n1nccn1 299862332 JMDXXFJEIOYRMI-SJORKVTESA-N 492.377 4.650 0 1 JJAF CCOC(=O)/C=C/COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C 473107272 IKTMOPKFTACLHH-VOTSOKGWSA-N 480.513 4.887 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(C)C 586932140 BFHAJQLAWJVSSQ-ZDUSSCGKSA-N 456.328 4.761 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(OC(F)F)cc5)nc4c3)cc2)CC1 587130005 BXEHKUBFNWRPIU-UHFFFAOYSA-N 491.542 4.831 0 1 JJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4c(F)c(F)c(F)c(F)c4[nH]3)o2)c1 587157393 KLLZBLZCKKQGGA-UHFFFAOYSA-N 459.172 4.856 0 1 JJAF O=C(NCCc1nc2c(Br)ccc(Br)c2[nH]1)OCc1ccccc1 587228674 PNWCEJMCDKNGEL-UHFFFAOYSA-N 453.134 4.557 0 1 JJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3c(F)cnc(Br)c3[nH]2)c(O)c1 587240875 QPJZPPGAKHJCFI-UHFFFAOYSA-N 455.287 4.722 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc2[nH]nc(I)c12 587567219 CENRUAZMUURDQH-XLIONFOSSA-N 484.249 4.576 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccc(Cl)cc2)(c2c[nH]c(C(N)=O)c2)N1 587692853 CAZGYSNJWIFTNT-YTEVENLXSA-N 476.777 4.689 0 1 JJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587796279 STMVYJWQLLDQPJ-IBNJYYFUSA-N 450.348 4.932 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc(C)nc(C)c1I 587864147 FXZCSQHBWXOLMC-UHFFFAOYSA-N 488.251 4.968 0 1 JJAF C[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)CC1 621478154 DZXATHRBLZWORF-BBBCSSEGSA-N 479.404 4.772 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cccc(OCC)c2)c2cc(OC)ccc2CCN1CCCOC 961324778 OHZNPNUHWZQIHQ-MUUNZHRXSA-N 469.622 4.966 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cc(F)cc(Br)c1F 963141686 JVKZDVSKTHQFHE-ORAYPTAESA-N 489.338 4.694 0 1 JJAF c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNC3CCOCC3)cc1)[C@H]1CCCc3cccnc31)C2 1772575245 REMRQQHCGVYVPH-JSOSNVBQSA-N 496.699 4.944 0 1 JJAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ccc3cnccc3c2)n1 1772610585 ZMXCKSLCBWSLAO-SFHVURJKSA-N 490.567 4.952 0 1 JJAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4c(Cl)cccc43)cc2)cn1 1857653527 MFDIWLYNTIWZIM-UPVQGACJSA-N 462.981 4.777 0 1 JJAF CCC=CC[C@H](O)[C@H](C=CC=CC=CCC=CCC=CCCC(=O)O)SC[C@H](N)C(=O)O 2356340043 GFHRZNBJDWPKHL-VABKMULXSA-N 463.640 4.643 0 1 JJAF O=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2[C@]12c1c(O)cc(O)cc1O[C@@H]2c1cccc(O)c1 2356695528 KGEBEOHZPNIDOO-XRKRLSELSA-N 496.471 4.724 0 1 JJAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCc3ccc(F)cc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2130613 NVGGZJXDTHBAKN-YUDQIZAISA-N 497.570 4.590 0 1 JJAF biogenic CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCCN(C)C)c4)nc3c2)ccn1 6716050 HYVFNIQDPPNFIH-UHFFFAOYSA-N 481.940 4.712 0 1 JJAF COc1ccc(OC)c(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c1 8599215 RCYDCECKUPMSQV-UHFFFAOYSA-N 452.532 4.560 0 1 JJAF CCCc1nc(-n2c(C)ccc2C)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832371 GFFSDLNOUYEOIG-UHFFFAOYSA-N 467.577 4.631 0 1 JJAF CC[C@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12 28570408 ZWIOHZARRGGENW-OAHLLOKOSA-N 453.593 4.936 0 1 JJAF Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)cn1 34717809 GVNZTMIFBDSOFE-HSZRJFAPSA-N 476.451 4.862 0 1 JJAF Cc1cnc(Nc2c(C)cccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 35821080 PCTQIWOZTKEZMC-OAQYLSRUSA-N 461.953 4.949 0 1 JJAF COc1cccc(CCNc2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3n2)c1 38380745 JLEKSQLWPJJKOK-UHFFFAOYSA-N 458.562 4.965 0 1 JJAF CC1(C)[C@H](CC[C@H]2[C@@](C)(O)CC[C@H]3OC(C)(C)[C@H](O)CC[C@@]32C)C(CO)=CC[C@H]2[C@@H]1CC[C@@]2(C)O 40767413 WWNUXCFWCRMYCN-VKULAWNXSA-N 492.741 4.994 0 1 JJAF CCCN(Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40918614 OQGAPUUSPDEYSK-NRFANRHFSA-N 455.336 4.663 0 1 JJAF Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNC(=O)C(C)C)c2n1 43023670 GCLIIFCMFQJTIG-UHFFFAOYSA-N 463.969 4.843 0 1 JJAF NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12 45253719 AMHTVOUZASNVCQ-XMMPIXPASA-N 483.469 4.853 0 1 JJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 45301144 RBWUXWWAEJZVGW-CCLHPLFOSA-N 463.541 4.591 0 1 JJAF CN(C)C(=O)N1[C@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 45318702 AVQBKIKQPSUKCC-IHWFROFDSA-N 492.587 4.727 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 45374090 GGIRCXOFADOIHD-UHFFFAOYSA-N 456.518 4.936 0 1 JJAF in-vivo O=C(NC1CCC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72110889 GZOUIMXMENCWQZ-RPWUZVMVSA-N 479.536 4.523 0 1 JJAF CCCCN1C(=O)[C@H](C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 72112695 JTYBYBHLKINBMN-VWLOTQADSA-N 463.622 4.597 0 1 JJAF O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(CCc2ccccc2)o1 72177203 MMKVQZUTVYGOFV-QHCPKHFHSA-N 455.514 4.858 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccco2)n1 82141845 AWPLXPDEAVXYLN-APWZRJJASA-N 450.539 4.674 0 1 JJAF CSCC[C@H](Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(=O)NC[C@H]1CCCO1 82192856 AOFTYZQUELHCLY-CJNGLKHVSA-N 460.452 4.946 0 1 JJAF COc1ccc(C(=O)c2cc(NC(=O)c3csc4ccccc34)ccc2NC(=O)C(=O)O)cc1F 84634163 ZBHLUVJDPRFBGG-UHFFFAOYSA-N 492.484 4.555 0 1 JJAF Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12 88345779 QVMPQFBFQRGWDF-UHFFFAOYSA-N 492.514 4.581 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)c4[nH]nc(C(C)(C)C)c4[C@@H]3c3ccccc3OCCO)cc2)on1 96176963 ISTBTHZTOYXVNX-DEOSSOPVSA-N 472.545 4.792 0 1 JJAF C[C@@H](Oc1ccc2nc(N)n(C[C@H](O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F 169351140 POQVSNVXDFTBIQ-OQPBUACISA-N 468.785 4.749 0 1 JJAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 169702078 NZKGNAIACSEITE-TYKWCNGQSA-N 485.028 4.961 0 1 JJAF CCOC(=O)N1C[C@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1 209383364 WBGQHZPOWQGORY-UPVQGACJSA-N 492.572 4.993 0 1 JJAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(Cl)cc3)cn2CCN2CCCC2)CC1 219748474 PZOKYBNWYFILSM-UHFFFAOYSA-N 480.060 4.618 0 1 JJAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(Cl)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 223559255 SZNVTIQOGRMEDD-GUYCJALGSA-N 465.234 4.661 0 1 JJAF CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 255242352 NALAELRWTLBCQF-JUOLRZCASA-N 486.693 4.587 0 1 JJAF COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)c(Cl)c3)CC1)c1cccn1-2 299832072 RHNQUMXARXOPCS-UHFFFAOYSA-N 450.970 4.762 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 299875527 DBYMOOQUIYUYMH-WTGUMLROSA-N 496.652 4.770 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)C1 299882587 QAHGLXAQQWCAFB-NQSCKRDGSA-N 487.959 4.697 0 1 JJAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)c(C)c(C)c4[nH]3)c2)o1 586923737 TYKTWBIRJSTBDR-UHFFFAOYSA-N 475.368 4.529 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)CC2)cc1 586955905 ZCLNNCLGPVRMMU-UHFFFAOYSA-N 487.935 4.668 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(F)cc(C(F)(F)F)c5[nH]4)nc3n2)cn1 587128497 OCARLUPCUHGGFW-UHFFFAOYSA-N 494.403 4.765 0 1 JJAF N[C@@H](N=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587171549 RNQLGPCOPFZSEA-IBGZPJMESA-N 459.890 4.547 0 1 JJAF C[C@@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345714 KAXNMXREVSLEKO-OZXSUGGESA-N 474.444 4.670 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(I)=COc2cccc(OC)c21 587467098 CEUYJSQABQYFRM-NRFANRHFSA-N 478.282 4.883 0 1 JJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OCC(=O)N(C)C 587500741 VGVIMLSYMXNMTO-FQEVSTJZSA-N 488.378 4.510 0 1 JJAF Cc1ccn2c(Br)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nc2c1 587541508 CBVSRINETGKTDN-UWJYYQICSA-N 451.276 4.814 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553874 BRTWSGKCVXVYRN-KBMIEXCESA-N 488.414 4.628 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567798 ADQPSWWMODPNJJ-WPWBMXPQSA-N 461.514 4.858 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)no1 587577148 JCPJADVGNCGSCD-NVQXNPDNSA-N 456.454 4.818 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)nc1 587594680 NONCPKLSVIFUBI-POURPWNDSA-N 493.563 4.812 0 1 JJAF CCOC(=O)C(=O)c1c(-c2ccccc2Br)[nH]c2c1c(Br)cc1n[nH]cc12 587621453 VAJFKZAUJPIBMD-UHFFFAOYSA-N 491.139 4.982 0 1 JJAF O=C(COc1ccccc1Br)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653077 CBQKOXGVISFYGU-UHFFFAOYSA-N 471.257 4.823 0 1 JJAF COc1ccc2c(c1)CCc1cnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc1-2 587655845 BQRZPKQXNVPUEZ-UHFFFAOYSA-N 468.463 4.895 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587694838 IHBBIXMOMQHJKF-XUSGNXJCSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)c(F)c2)N1 587740485 XFEFHNVCVFIYNC-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](CNC(=O)OC(C)(C)C)C[C@@H]2CCOC2)N1 587759019 ZSHBVQYUTSVLMO-URYASSDKSA-N 471.411 4.731 0 1 JJAF COc1ccccc1CC(=O)c1nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2[nH]1 587929235 HLAXBFCKVZOMMJ-UHFFFAOYSA-N 489.475 4.817 0 1 JJAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)CC1 621478156 DZXATHRBLZWORF-XNFNUYLZSA-N 479.404 4.772 0 1 JJAF Cc1c([C@@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cnn1-c1cccc(Cl)c1 962622110 AZURSYCJLUCKIQ-CTNGQTDRSA-N 465.859 4.595 0 1 JJAF COC(=O)[C@@]1(c2ccccc2Br)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962643019 OVZZBPOSVOXXCW-LVXARBLLSA-N 477.402 4.613 0 1 JJAF CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700112 PRPADZXSGXVRSE-WIOPSUGQSA-N 469.434 4.842 0 1 JJAF Cc1cc2c(cc1O)[C@](c1cccc(CN3CC=CC3)c1)(c1ccc(Cl)c(F)c1)N[C@H](C(=O)O)C2 963558077 ZOPMKRLGXOIFNN-LSYYVWMOSA-N 492.978 4.756 0 1 JJAF CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccccc4)c4c(N)ncnc43)cc2)no1 1772618761 XSMBKHVJINPUIK-UHFFFAOYSA-N 468.521 4.994 0 1 JJAF CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356507845 IPWMPFZLADBYEF-GVAUOCQISA-N 472.637 4.746 0 1 JJAF CCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@@H]1C(=O)C(C)(C)C(=O)[C@H](C)[C@@]1(C)O)OC 2356551299 YISCQTHSBLSJHQ-MPBAVQEWSA-N 484.077 4.728 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](O)C[C@@H]1[C@@H]3CC[C@H]([C@H](C)[C@@H]4[C@H](O)C[C@@H](C)CN4C)C(C)=C3C[C@H]12 2356664558 ZJZZCSLJPWOLEJ-OGQCPHLSSA-N 487.725 4.805 0 1 JJAF CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](CCC(C)C)[C@@]3([C@H](O)CCC(C)(C)[C@@H]13)[C@@]2(O)CCC1=CC(=O)OC1 2356769876 PVHHISIIMWHPLI-FAMXMRFRSA-N 488.665 4.728 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c2ncn3C(C)C)c1 61958576 DGEBYERMQBTMHV-UHFFFAOYSA-N 462.602 4.560 0 3 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NCc2ccccc2N)cc1 770191 CMRABCAMYYTAOX-XTEPFMGCSA-N 464.569 4.896 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCN1CCOCC1 4212427 FPHSPNNDTBPJBN-RRPNLBNLSA-N 463.622 4.816 0 1 JJAF Cc1cccc(-n2ncc(C(=O)NCc3ccco3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 8597888 IMMYKVBRKLPRJK-UHFFFAOYSA-N 464.566 4.818 0 1 JJAF COc1ccc(-c2coc3c(CCC(C)(C)O)c4c(c(O)c3c2=O)CCC(C)(C)O4)c(OC)c1 13374427 CHAULRSTDYIXBR-UHFFFAOYSA-N 468.546 4.990 0 1 JJAF biogenic CCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1 13443669 ARPXRILPIHWQDL-MVNQZMKCSA-N 465.638 4.885 0 1 JJAF CC(C)(O)c1ncc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1 13521180 BYSKIWHDPMLGRE-SFHVURJKSA-N 476.545 4.911 0 1 JJAF FC(F)(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 22930344 XDKXOLMRFOXRNM-UHFFFAOYSA-N 487.186 4.860 0 1 JJAF CCc1nc(Cl)c(C2C(C(=O)OC3CCCC3)=C(C)NC(C)=C2C(=O)OC2CCCC2)[nH]1 35880170 IXTSDYBYXLMNIS-UHFFFAOYSA-N 461.990 4.832 0 1 JJAF CCN1CCC[C@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12 64361416 HAIWKIJCKCUAPY-XUKJQLKWSA-N 473.552 4.725 0 1 JJAF Cc1cc(C(=O)NC[C@@H](O)C(F)(F)F)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12 73169987 QZXMILKHDOAGSI-HXUWFJFHSA-N 477.870 4.959 0 1 JJAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3ccccc3c2)n1 82086077 XRBRDKRJKCAUEQ-AREMUKBSSA-N 483.568 4.823 0 1 JJAF C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82136380 MAYFLVXQCVLJKN-IERDGZPVSA-N 462.525 4.932 0 1 JJAF C[C@H](CNc1ncnc2c1nc(-c1ccccc1)n2CCCN1CCCC1=O)c1ccccc1 82187701 AOSLKAFCWNUTHM-HXUWFJFHSA-N 454.578 4.721 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82207624 BBYMYSSBAFIKGO-QYOOZWMWSA-N 470.654 4.554 0 1 JJAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H](c1ccccc1)CN2 82208833 WKDPVTQIGJTPBA-AREMUKBSSA-N 490.563 4.544 0 1 JJAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)COc3ccccc3)cc2C1 84711583 DMDKOQJTJDXYEV-QHCPKHFHSA-N 471.962 4.658 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95702404 UVWKNTLWVZHJSY-IOIDZWFXSA-N 485.628 4.604 0 1 JJAF OCCc1ccc(C2(c3ccc(CCO)s3)C[C@@H]3c4ccccc4[C@@H]2c2cccc[n+]23)s1 100819802 BDQGAGHHKAEYFH-ZEQKJWHPSA-N 460.644 4.591 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 141052134 CJDYNMVVGNTWLD-QGZVFWFLSA-N 476.282 4.754 0 1 JJAF Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3cc(OC(C)C)ccc3Cl)nnc12 149300675 JBSVWNORKAJZAE-UHFFFAOYSA-N 451.958 4.526 0 1 JJAF O=C(c1ccc(-c2ccc3ncc(-c4ccc(C(F)(F)F)cc4)n3n2)cc1)N1CCOCC1 169306701 UACYSLGCUFHVBZ-UHFFFAOYSA-N 452.436 4.555 0 1 JJAF Nc1nccc(Oc2ccc(NC(=O)[C@H]3CCCN(c4ccc(F)cc4)C3=O)cc2F)c1Cl 169333344 CRXWIOHZDSNJQU-MRXNPFEDSA-N 472.879 4.769 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1nc2cc(S(C)(=O)=O)ccc2n1C 169722398 XXQFSFYMAAPFAL-RTWAWAEBSA-N 488.400 4.959 0 1 JJAF C/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)/C=C/c1ccc(O)cc1 238760690 JWFIGGMKUFMHTM-IXHGCUEJSA-N 490.508 4.845 0 1 JJAF C[C@@H](C[C@H]1CO[C@H](c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 253668627 ZBXMGXVFDUNSIB-PCNTZYQVSA-N 497.464 4.851 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299819079 CMWPPRIRZXEXDM-UHFFFAOYSA-N 454.496 4.671 0 1 JJAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1Cl 299826394 ZQAYPVBUJWQWIR-XMMPIXPASA-N 472.850 4.579 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(C(F)(F)F)ncc3[nH]2)CC1 586955030 RZCPMBNSGQITBD-UHFFFAOYSA-N 460.481 4.698 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Cl)nc(Cl)c2[nH]1 586978464 TUPOKVPDMVUGKH-QMMMGPOBSA-N 480.975 4.738 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1 587036726 KVJLJAFGNKVFKZ-FQEVSTJZSA-N 457.602 4.813 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc6cn[nH]c6cc5[nH]4)c3n2)cnn1C 587130254 QZFZPWUFGXVRCP-UHFFFAOYSA-N 473.491 4.756 0 1 JJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc(C(F)(F)F)ncc4[nH]3)o2)c1 587158241 VBDKCIJFTDWRKM-UHFFFAOYSA-N 456.197 4.714 0 1 JJAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331025 CVFWAZKETNTDFB-NAKRPHOHSA-N 451.453 4.961 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(Br)ccc(F)c32)[C@H]1c1ccc(F)cc1 587333804 LMSYBIAQPBZOCX-HTAPYJJXSA-N 472.241 4.639 0 1 JJAF COc1ccc(C(=O)[C@]2(c3ccccc3Cl)CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587376652 DSTCAIURSDUQRJ-RUZDIDTESA-N 451.906 4.991 0 1 JJAF COc1cc2c(cc1Br)CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545477 MRDYEKXZIYEJNR-REWPJTCUSA-N 453.288 4.967 0 1 JJAF O=C(Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21)NCc1ccco1 587577408 NIOSZUFIOPMSFI-GGXMVOPNSA-N 494.503 4.959 0 1 JJAF CS(=O)(=O)c1cccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604983 ALTKNWZASRSDAW-SQHAQQRYSA-N 472.518 4.701 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(=O)(=O)c2ccccc2)cc1 587608730 SILQPUTZAJVVEG-ZEQKJWHPSA-N 458.491 4.928 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587764094 CCBRQYQEBHCXOO-FMKFIRIRSA-N 458.375 4.533 0 1 JJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587797419 WWOSTBQXJFEYNP-XFPJRNFQSA-N 450.348 4.932 0 1 JJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CSc1nncn1C 587843762 JIBUGMVKIWKRCQ-XMHCIUCPSA-N 491.430 4.815 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c[nH]nc4c3)ccn2)CC1 653721786 XXDMBGGCFFWPIG-LGVUCKNBSA-N 453.590 4.790 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1ccncc1Br)N2C(=O)OC(C)(C)C 962706543 JMKSQCGEYHXVBF-AUSIDOKSSA-N 491.357 4.724 0 1 JJAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)c3cccc(F)c3CCN2[C@@H]2CCSC2)s1 962720205 ZWAUBBHQDKDXSB-MZNJEOGPSA-N 454.640 4.870 0 1 JJAF CCOC(=O)[C@@H](Oc1ccc(OC)cc1)[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957893 PXAHRNWPBIWRDP-ISKFKSNPSA-N 493.522 4.591 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ncco1)c1cc(Cl)ccc1Cl 963152173 UNODGYLTMATESO-YCRPNKLZSA-N 496.372 4.976 0 1 JJAF Cc1cccc2c1[C@](c1ccccn1)(c1nccs1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841445 ONNXUUNAXDXXFX-IQGLISFBSA-N 465.575 4.775 0 1 JJAF Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(C(F)(F)F)c1 1772583637 ZLFZZDYPDVIFBN-HSZRJFAPSA-N 485.506 4.707 0 1 JJAF C[C@H]1CN(c2ccc(-n3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)cn2)C[C@@H](C)O1 1772616904 OVKNLZIYABYLGI-CALCHBBNSA-N 496.489 4.960 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCCC4)n3)cc2)cc1 1857593001 ALQOPSHPEXKYLG-UHFFFAOYSA-N 451.596 4.919 0 1 JJAF CNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 1857598428 CFLOHSRSKUHJDE-UHFFFAOYSA-N 477.536 4.669 0 1 JJAF COc1ccc(Cn2c(=O)c(C(=O)O)cc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)cccc32)cc1 1857744488 SBZWEEMWQRMAMY-UHFFFAOYSA-N 486.568 4.912 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(S[C@H](C)CC)c2)[C@H]1NC(C)=O 1857766337 CRBSVOUKXNGKOV-VBICKZDXSA-N 462.656 4.529 0 1 JJAF O=C(O)C[C@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356310968 YBPDEZXATSQKBO-GDBMZVCRSA-N 465.447 4.756 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1[C@@H](C)C=C[C@@H](C)C(C)C 2356804646 ZIZQHLXOPLXRBJ-HDGXDXABSA-N 488.709 4.894 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043737 LCNOBBOTJNOUNZ-UKILVPOCSA-N 462.619 4.549 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4296737 YONKAZALLIKYHP-GJECAEJISA-N 496.966 4.689 0 1 JJAF COc1ccccc1N1CCN(C2C[C@H]3CC(NC(=O)c4ccc5ccccc5c4)C[C@@H]3C2)CC1 13526156 IQWDNJHMRMQNHR-BINWOUKTSA-N 469.629 4.958 0 1 JJAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)ccc1NCc1nccs1 13685215 FDKOBCYTMUKPAV-UHFFFAOYSA-N 485.009 4.532 0 1 JJAF CC[C@@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)oc2ccccc2c1=O 13743226 ZIOWKDUMRNTJAM-SFHVURJKSA-N 466.534 4.894 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1Cc1cccs1 16031721 HWTLODZLFFSIIU-ZJSXRUAMSA-N 461.974 4.768 0 1 JJAF biogenic O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1 28353148 IKDPHCOJIWPJEY-DMPWYTOCSA-N 488.034 4.521 0 1 JJAF C[C@H](Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 40872640 QUSYAENBUUNCFF-KKSFZXQISA-N 464.566 4.896 0 1 JJAF O=C(Cc1ccc(F)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12 45287105 TWQZDHMGTHQJOG-UHFFFAOYSA-N 495.518 4.687 0 1 JJAF O[C@H](CO[C@@H](c1ccccc1)c1cccc2ccccc12)CN1CCN(c2ccccn2)CC1 49089002 RGLVMZCURNVYNU-SVEHJYQDSA-N 453.586 4.524 0 1 JJAF O=C(NC[C@@H]1CCNC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58591447 XAKZMKSADSFGLY-QGZVFWFLSA-N 495.414 4.655 0 1 JJAF O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccccc2)n1 82071512 BSLNPLFINNUTNV-QFIPXVFZSA-N 465.644 4.854 0 1 JJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143206 WQJHTLXJPOYPGG-HRAATJIYSA-N 494.592 4.991 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184999 PDCJTNZUWLZPPY-UHFFFAOYSA-N 466.998 4.833 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCCOCCCC 82213565 ACNNOKWSJHEVIZ-WRMZLKGTSA-N 472.670 4.759 0 1 JJAF CNC(=O)N1CCC([C@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84723777 XHIMQCYKHSICAY-ISKFKSNPSA-N 454.578 4.538 0 1 JJAF CC(C)(C(=O)Nn1nccn1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 96283952 PREVNECIRYAHQM-DEOSSOPVSA-N 454.509 4.685 0 1 JJAF O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CCN(CC2=C[C@H]3CC[C@H](C2)N3C(=O)C2CC2)CC1 101137715 LEASHGSZLZHMRT-FGZHOGPDSA-N 494.533 4.530 0 1 JJAF CC(C)(C)CS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117338531 TXJOGYWXAOFQPJ-XMMPIXPASA-N 491.097 4.993 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)c1)CC2 144960465 RBAHKFDFEXTCAY-GGAORHGYSA-N 477.507 4.956 0 1 JJAF CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@]4(N)CCc4ccccc4)cc3)cc2)CC1 146695212 VNZUIBQXPADFGI-LMSSTIIKSA-N 454.618 4.508 0 1 JJAF NC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 150171939 HLFHEKRJESEETD-UHFFFAOYSA-N 487.903 4.551 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586980071 HNQSDZBKFKVSMP-UHFFFAOYSA-N 465.303 4.957 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(Cl)cc12 587078648 YGMVROGJNKPFOV-LLVKDONJSA-N 462.911 4.662 0 1 JJAF CC[C@H](c1nc2cc(Br)c(F)c(F)c2[nH]1)n1cc(I)c(C)n1 587185307 KJAZRLDYKLSNQI-SNVBAGLBSA-N 481.082 4.713 0 1 JJAF CN(CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194039 YNSGUKWFFJWBNF-UHFFFAOYSA-N 459.477 4.824 0 1 JJAF COc1ccc(Br)cc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322974 PRNZMAAQDQRMAY-REWPJTCUSA-N 487.277 4.641 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335343 HCNGNJKKPABFGQ-YPNCIAMCSA-N 453.510 4.906 0 1 JJAF COc1cc([C@@H]2Oc3cc(C)c(C)cc3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)ccc1O 587407655 DOEBRGPGXCFXBJ-RRPNLBNLSA-N 459.498 4.629 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(I)ccc1Br)[C@@H](C2)C3=O 587427585 JVWNWLUSVKIOCM-SJCJKPOMSA-N 471.088 4.551 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532467 NKAKRKKIWHDWGQ-VWLOTQADSA-N 451.544 4.518 0 1 JJAF Cc1cc(Br)cn2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc12 587544225 NGAIMUJXCPFOSN-GHTZIAJQSA-N 451.276 4.814 0 1 JJAF COC1CCN(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)CC1 587581432 HMRSMFLRMAGHOB-UFHPHHKVSA-N 488.540 4.912 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cccc(OC)c3OC)c(=O)c3ccccc23)cc1OCC 587672564 XMWWXRVDQCFPHV-UHFFFAOYSA-N 474.513 4.567 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c3c(c2)OCCO3)N1 587678701 CVDAPVCLRAGTSX-HUTHGQBESA-N 457.137 4.746 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OC(C)=O 587679798 SHNKVQHMYWCLBZ-YYSFKGJASA-N 487.163 4.908 0 1 JJAF COc1cc(O)c2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cc(C)cc(O)c1C2=O 587810711 UGBNHRDZYACXPY-UOXLDJKESA-N 498.348 4.687 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1C=C[C@@]2(C1)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961754049 ZOOSOSFZPYXLSX-HFJWLAOPSA-N 455.599 4.886 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccc(Br)cc1OC(=S)N(C)C)N(C)[C@@H](C)C2 962571271 OUJIAQAGGAWBBF-RNODOKPDSA-N 479.440 4.657 0 1 JJAF CCOC(=O)C1([C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)CC1 962673643 DFLMPZCPDOVJSG-XMMPIXPASA-N 491.506 4.980 0 1 JJAF CCCc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962697847 BLWGJSOHSMVLRL-SIKLNZKXSA-N 453.432 4.504 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962759584 CHROQNBWRVYKFS-LAUBAEHRSA-N 488.289 4.671 0 1 JJAF CCC[C@H](N1CCCC1)[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760072 CRTJADNWTZXHNQ-JHMXWDHMSA-N 474.523 4.569 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2ccc(Br)c(Cl)n2)N1 962924948 PANNLDZODMVSAZ-OALUTQOASA-N 475.726 4.684 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Cl)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963412 YCORQKQRIYGWCE-HXUWFJFHSA-N 459.917 4.878 0 1 JJAF COc1ccc([C@@]2(C[C@@H](C)CC(=O)O)c3ccsc3CCN2Cc2cccnc2)c(OC)c1 962999441 RTVNNTIHZJKKER-QYBDOPJKSA-N 466.603 4.963 0 1 JJAF CCOC(=O)CC[C@]1(c2cccnc2Cl)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170876 ATXIBDNNZJOGAM-JLTOFOAXSA-N 491.293 4.593 0 1 JJAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2ccccc2Br)C(=O)OC)cc1 1772608256 AAPHTITWODCEBW-KSFYIVLOSA-N 462.384 4.837 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCc1ccncc1)CC3 1772631700 FAMZPIXHCVWWQB-JOCHJYFZSA-N 452.583 4.702 0 1 JJAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)cc1 1857588081 QQSQPCXXWJQUFI-WMZHIEFXSA-N 493.681 4.556 0 1 JJAF Brc1c(-c2nc3ccccc3c(=NCCN3CCCCC3)[nH]2)[nH]c2ccccc12 1857748984 DLAFOTFRECPWAF-UHFFFAOYSA-N 450.384 4.860 0 1 JJAF CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356550809 ZMRLIGKFEWIBJX-CQFPPABESA-N 488.709 4.645 0 1 JJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O 2356559436 CMNYKHHLTKBMEF-UVQNYLOLSA-N 476.683 4.544 0 1 JJAF CC1(C)C=C(O[C@@H]2c3c(ccc4ccc(=O)oc34)OC(C)(C)[C@@H]2O)c2cc3ccc(=O)oc3cc2O1 2356620645 AJNINHRTGHRGJI-CLJLJLNGSA-N 488.492 4.701 0 1 JJAF C[C@H](CCC(=O)N=c1cc[nH]cc1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356740767 IYBYIAFKLGOYCG-REJNXGBMSA-N 468.682 4.849 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](O)C=C1C3=CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)C[C@@H](O)[C@]12O 2356789023 CUHUOUYPBYOPRV-XPBMOWIWSA-N 474.682 4.936 0 1 JJAF COc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1OC 61906009 BEBWRKNVIBLXBV-MUUNZHRXSA-N 458.558 4.732 0 3 JJAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NC3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1OC 1645447 PDVGRMYFRCDRDU-BZBXLLDXSA-N 455.551 4.850 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055144 PLGDNTDTBLRGCN-PZJWPPBQSA-N 452.357 4.682 0 1 JJAF CC(=O)c1ccc2c(c1)O[C@H](CCOc1ccccc1CC(=O)O)C(=O)N2Cc1ccc(Cl)cc1 12358475 URIQLFWYZMFNIZ-XMMPIXPASA-N 493.943 4.933 0 1 JJAF COc1ccc(C(=O)Nc2cc(NS(C)(=O)=O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 13557957 SHIUVQUYUCSTPV-UHFFFAOYSA-N 495.601 4.869 0 1 JJAF O=C(CN1C(=O)C[C@@H](c2ccccc2)S(=O)(=O)c2ccccc21)Nc1ccccc1C(F)(F)F 20415301 HWFDTAWRBLAEJL-NRFANRHFSA-N 488.487 4.596 0 1 JJAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 27426257 JIFNMLAISKSHGU-NLFFAJNJSA-N 455.576 4.764 0 1 JJAF O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1 28097886 ZFXIPUDGJMMPJY-UHFFFAOYSA-N 499.398 4.850 0 1 JJAF Cc1cnc(-c2cc(C)c3nc(-c4c(NC[C@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1 28703721 ZTSJUQOBFLZJMJ-FQEVSTJZSA-N 474.952 4.724 0 1 JJAF CC(C)(C)c1nc(N2CCN(CCCCCC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1 36089323 FGUAFUHOYLNTRN-UHFFFAOYSA-N 491.602 4.792 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 36190101 FMDTZGRGHLMLSW-RPUPUWCGSA-N 494.510 4.658 0 1 JJAF O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1ccc(OCCN3CCCCC3)cc1C2)c1ccc(Cl)s1 38140990 SHGFOKQUEANRHO-IMWIBFENSA-N 495.110 4.738 0 1 JJAF O=C(O)c1ccc([C@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 45324353 SMVFHPUYZGWBGP-SFHLNBCPSA-N 476.451 4.834 0 1 JJAF CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4CO)c3C2)c1 71341738 HYGMFNNXCJUIJP-UHFFFAOYSA-N 465.557 4.851 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1Br)c1ccc(NS(C)(=O)=O)c(F)c1 73240461 OGEDZPMLQBXECY-ZDUSSCGKSA-N 485.419 4.677 0 1 JJAF Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)NCc3ccco3)co2)cc1 82071366 IZKCDRVTENBAOK-HSZRJFAPSA-N 475.570 4.591 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(F)cc2)n1 82140836 GUZJUYHSKBFWKL-UHFFFAOYSA-N 464.541 4.784 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82213129 FBNTVYXZOSRZHN-VVRDVVMGSA-N 482.543 4.734 0 1 JJAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(-c3ccncc3Cl)nnc2c1F 84741328 MOYJHWSRAAKSSF-UHFFFAOYSA-N 457.843 4.730 0 1 JJAF CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1 95572199 MYEDINFGQXCUGM-UHFFFAOYSA-N 459.550 4.903 0 1 JJAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1F)O2 95714323 AAZZFNITWADITL-FYQCMVGJSA-N 491.607 4.548 0 1 JJAF CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO 95871953 OMEPVBRUTTTWRF-UZINWLIJSA-N 451.588 4.967 0 1 JJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95873334 BIKAXBOQSLKUBU-PFBJBMPXSA-N 462.540 4.697 0 1 JJAF CC(C)[C@H](Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269709 SXVDDXOSHHBHNB-QFIPXVFZSA-N 475.467 4.872 0 1 JJAF CC[C@@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O 100364457 PWUTZXKQUJYDMG-SFHVURJKSA-N 466.534 4.894 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H](c4ccccc4)C3)C(=O)[C@H]2C1 101429124 CMIASKPCKUGZOE-MVERNJQCSA-N 480.568 4.780 0 1 JJAF Cc1cc(-c2nnc(NCC3OCCO3)o2)nc2c(C(C)(C)C)cc(NCC(F)(F)F)cc12 103259516 PFMPRGNOUBJJTC-UHFFFAOYSA-N 465.476 4.650 0 1 JJAF COc1ccc(N[C@H](c2coc3ccccc3c2=O)c2nnnn2-c2c(C)cccc2C)cc1OC 103269340 UAYDXOPFLLYZNG-XMMPIXPASA-N 483.528 4.604 0 1 JJAF Cc1ccc(-c2csc(NC(=O)c3ccncc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1 169304720 UUWKYFLNLGZGRA-UHFFFAOYSA-N 464.572 4.875 0 1 JJAF NC1(c2ccc(-n3c(-c4cc[nH]n4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1 169705891 RFKSSTBMOKGXNL-UHFFFAOYSA-N 491.599 4.652 0 1 JJAF O=C(N1CCCC[C@H]1Cc1ccccc1)n1cc(C(O)(c2ccccc2)c2ccccc2)nn1 198959342 JFLLZUXHBCFMPX-VWLOTQADSA-N 452.558 4.628 0 1 JJAF CC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCCN)CNC3=O)cc1 207225245 QWCZNBVUCFOLSB-IBGZPJMESA-N 471.479 4.947 0 1 JJAF COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 261130723 LCHCMNPPJLRNHX-SAABIXHNSA-N 462.579 4.540 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(C(F)(F)F)c1 261182895 WMKGOAYNUKNAEW-SFHVURJKSA-N 462.399 4.861 0 1 JJAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(F)cnc(Cl)c3[nH]2)CC1 586925126 CGXILKSRZDNYHT-UHFFFAOYSA-N 494.976 4.591 0 1 JJAF COc1ccc2[nH]c(-c3ccc(NS(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)cc3)nc2n1 586950931 MMRKQYMEVQMLMD-UHFFFAOYSA-N 450.564 4.976 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(/C=C\c3ccc(Br)c(OC)c3)[nH]c2c1 586976135 DGWNCIHSVSMUGC-POHAHGRESA-N 464.385 4.583 0 1 JJAF Cc1nc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2cc1Br 586986640 YRKSTLBTFKSYNA-INIZCTEOSA-N 450.178 4.977 0 1 JJAF Brc1ncc(Br)c2[nH]c(-c3cccn4c(Br)cnc34)nc12 587007116 MFLBRUTVBQEXFC-UHFFFAOYSA-N 471.938 4.560 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2c1 587040484 OSWVCOGKHMAMHP-UHFFFAOYSA-N 450.589 4.659 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(Br)nc3[nH]2)c1 587049632 STRIVLUYBSAQFO-CMDGGOBGSA-N 462.735 4.764 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C/c3ccc(F)cc3F)nc1-2 587151297 YFJDRFKAFKNAED-CSKARUKUSA-N 498.472 4.934 0 1 JJAF CC1=C(c2ccc3nc(-c4ccc(C(F)(F)F)cc4I)[nH]c3c2)NNC(=O)C1 587178901 NTKDHPIMSDJYNB-UHFFFAOYSA-N 498.246 4.609 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587183333 XIRNXHAIHZVYNN-SSDOTTSWSA-N 454.621 4.954 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2c(I)n[nH]c12 587571990 SZRNGQQDVRPXQW-OXJNMPFZSA-N 484.249 4.576 0 1 JJAF CS(=O)(=O)c1cccc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572349 SCMXVIZUKUJSNJ-SHQCIBLASA-N 490.508 4.840 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@H]1C[C@H]2CN1C(=O)OCc1ccccc1 587589136 UDSFSUGCHJRBDJ-MTGHPLFISA-N 457.482 4.524 0 1 JJAF Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587655420 GVEUETWKNAPMFC-UHFFFAOYSA-N 498.415 4.849 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723890 CTVUZBKBPSUIRR-GTJPDFRWSA-N 454.311 4.769 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587756126 QYXDNBAXIUYTCS-MYYSRTQBSA-N 472.402 4.726 0 1 JJAF COc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805780 HRGLWQFXPDKYJN-XGGYBDDLSA-N 462.359 4.876 0 1 JJAF COc1ccccc1C[C@H]1N2CCC(CC2)[C@]12NC1(CC1)Cc1ccc(Br)cc12 961618198 YCWUEROJUUSDTB-ILBGXUMGSA-N 453.424 4.668 0 1 JJAF CC(C)CC[C@@]1(c2ccc(C3OCCO3)s2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635942 KXXDQLZFWTWUHE-VGOFRKELSA-N 485.524 4.971 0 1 JJAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962637149 KKJQTOXILJCVAO-YWEHKCAJSA-N 458.627 4.553 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)C2CC3(C2)NCCc2cc(-c4ccccc4)ccc23)C1 962673192 WCDUKOPFSPUSBJ-DJUMBFHZSA-N 475.633 4.620 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]31C(c2ccc3c(c2)OCCO3)=COc2cc(O)ccc21 963044911 FHVRKLWQYVPWLK-GDLZYMKVSA-N 480.520 4.543 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c(C2CC2)oc2ccc(O)cc12 963153338 VCNWMKMAXWGRDE-MAUKXSAKSA-N 456.520 4.808 0 1 JJAF COc1ccc(-c2onc3ccc([C@@]4(C)N[C@H](C(=O)O)Cc5c4cnc4ccccc54)cc23)cc1 963234641 VCKAUHFLFZOKQH-LBNVMWSVSA-N 465.509 4.914 0 1 JJAF Cc1cc2c(cc1O)[C@](c1ccc(CN3CCCCC3)cc1)(c1ccccc1C)N[C@H](C(=O)O)C2 963488918 GYIIGMWTOBPVRG-FIBWVYCGSA-N 470.613 4.886 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccccc1 1772640282 LQMQDLYPMZBDEL-QFIPXVFZSA-N 469.969 4.612 0 1 JJAF CCc1nnc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2cccc(C)c2)s1 1911576478 JQGKOBBAPQXSBU-UHFFFAOYSA-N 450.593 4.696 0 1 JJAF COc1cc([C@H]2Oc3cc(OC)c4c(c3[C@H]2COC(C)=O)CCc2cc(O)ccc2-4)cc(OC)c1O 2356391832 FBBYOUKVOHMURW-PIIWDFAUSA-N 492.524 4.670 0 1 JJAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2cccc(OC(F)(F)F)c2)O3)c1 61906867 DCSUMSIOHHOYGO-HSZRJFAPSA-N 471.435 4.938 0 3 JJAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3ccco3)C2)cc1 792062 FXTCQSXQDFUHDN-LOSJGSFVSA-N 492.591 4.875 0 1 JJAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4041930 QXEOBJUGNHBFTJ-BDYUSTAISA-N 457.574 4.664 0 1 JJAF CC(=O)NCCc1cccc2ccc(OCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12 13493859 GOVADGSFUNYZTE-UHFFFAOYSA-N 484.596 4.808 0 1 JJAF Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1 13733183 XBMUFQALKMIYCY-KXEZBXAJSA-N 464.587 4.598 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccc(O)cc21 14824515 BOVGMNHHFSGIRN-LSRSIBRKSA-N 461.606 4.810 0 1 JJAF biogenic CN1CCC(Oc2cc(OCCF)cc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1 14949454 KCOQHIMIYASHED-UHFFFAOYSA-N 474.920 4.577 0 1 JJAF COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NC(C)=O)c1cc(=O)c(SCc3ccccc3)ccc12 27720600 YJPUBVPJIHVTEJ-CAKYRVLISA-N 493.625 4.638 0 1 JJAF CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1OC 28389436 IZGYVBOGCUZDNQ-UHFFFAOYSA-N 461.562 4.811 0 1 JJAF CCCCO[C@H]1Oc2ccc([C@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O 28562973 SAAVAMVWOQJINW-DHLKQENFSA-N 483.952 4.633 0 1 JJAF CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c3c2C1 35998562 ADXIPZNPTFVGDB-UHFFFAOYSA-N 460.607 4.598 0 1 JJAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2 38147515 WWZNPMCMNQTFRR-PPJWLVRDSA-N 456.989 4.605 0 1 JJAF O=S(=O)(c1ccc(F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1 45371167 OEOUVICYBFVIJH-UHFFFAOYSA-N 473.658 4.609 0 1 JJAF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153610 CYPFGCRWDOFGPU-CPJSRVTESA-N 456.590 4.956 0 1 JJAF COC(=O)c1c(CNC(=O)Oc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170300 PXHUEURJFXINHA-UHFFFAOYSA-N 462.889 4.719 0 1 JJAF Cc1cc(Cc2cccc3ccccc23)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1 96271788 YSXUKSMIDAEZEQ-UHFFFAOYSA-N 462.347 4.697 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3cccc(-c4c(F)c(F)c(F)c(F)c4F)c32)cc1 114318557 LBGZILLOSLWPSA-UHFFFAOYSA-N 455.404 4.809 0 1 JJAF C#CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 145081076 FVSISHMLMDBEHM-APTUCROKSA-N 486.564 4.646 0 1 JJAF CCC[C@]1(c2ccc(OC)c(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1 169338496 YUPKSPKQQBEJDN-FXSPECFOSA-N 451.519 4.826 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)o1 169696028 AYOWMFKCJUYFKH-IZZNHLLZSA-N 475.541 4.515 0 1 JJAF CC(C)Nc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)ccc1C(N)=O 169703542 ZQDBXFWOMMJVCE-UHFFFAOYSA-N 480.576 4.711 0 1 JJAF C[C@@]1(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1 207734707 DNHZFFCUHXIYBV-SFHVURJKSA-N 492.972 4.637 0 1 JJAF CCCc1c(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc2c1OCC[C@H]2C(F)(F)F 473106356 WQAUTIGHUZYURS-QGZVFWFLSA-N 456.505 4.899 0 1 JJAF COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccc4ccccc34)C2)c1 473136315 PSLZAPBDBBDPPN-SANMLTNESA-N 457.555 4.852 0 1 JJAF O=S(=O)(NCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccc(Br)s1 586942591 NKEXVDAGYNKKCL-UHFFFAOYSA-N 474.711 4.538 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc(I)cnc3[nH]1)N2 587030374 CQAPUKBXHULRMX-TZZQWBKVSA-N 497.387 4.689 0 1 JJAF Cn1nc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130883 SLSSOUBFKXIPSX-UHFFFAOYSA-N 490.514 4.612 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587189600 BQNRPZOWJLKUOQ-NRFANRHFSA-N 472.611 4.598 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587474642 GTMLKMFEOWSNPZ-QUGAMOGWSA-N 475.582 4.649 0 1 JJAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC(F)(F)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502196 DDDURMWBBGCWHP-GJZUVCINSA-N 469.528 4.600 0 1 JJAF CN1CCN(c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2Br)CC1 587502356 KTHBIZRFPZIBTL-HSZRJFAPSA-N 455.396 4.786 0 1 JJAF O=Cc1cc([C@]2(CN3CCC(C(F)(F)F)CC3)CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587508983 UWFWDWVXTGLWFT-XMMPIXPASA-N 460.496 4.841 0 1 JJAF CC(C)=CC[C@@H]1C(=O)c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587605436 ZRSUNBXXQUJZBL-BUVJYCSZSA-N 454.478 4.987 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)N1 587713613 SZNPPASGYAWRPW-ZMZPIMSZSA-N 480.321 4.722 0 1 JJAF COc1ccc(I)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587738228 LPRCBVGIGYUBQM-HUTHGQBESA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](COC2CCN(C(=O)OCc3ccccc3)CC2)N1 587767727 KHMQETSLWZOJBV-WAIKUNEKSA-N 491.401 4.981 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3nc(Cl)nc(N4CCOCC4)c3s2)N1 587858442 QPLQZKJYWZFQRD-DYZYQPBXSA-N 497.821 4.707 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(N)sc1-c1ccc(Cl)cc1 587869335 GZMTWTCDUGFUNV-UHFFFAOYSA-N 479.871 5.020 0 1 JJAF C[C@H]1C[C@H](C(F)(F)C(F)(F)F)n2nc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2N1 587873651 GDIPGYPADUILPI-RMLUDKJBSA-N 457.334 4.623 0 1 JJAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]1)CC2 587946626 LRVLQVSMPBIGLU-KRWDZBQOSA-N 463.559 4.653 0 1 JJAF C[C@]1(c2cnn(-c3ccccc3Cl)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962692554 FQIMETDKHSTOBF-FXAWDEMLSA-N 453.823 4.546 0 1 JJAF COc1ccccc1[C@]1(c2cccc(CN3CCC3)c2)NCCc2cc3cccc(OC)c3nc21 963049157 VFQJHKZCKQSSDV-PMERELPUSA-N 465.597 4.895 0 1 JJAF C[C@@]1(c2cc(Br)c(Br)s2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963223740 HNGZITWWHJKRSA-KBXCAEBGSA-N 482.197 4.684 0 1 JJAF Cc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23N[C@@H](C(=O)O)Cc2c3cnc3ccccc23)cc1 963225046 IXCJPEOATUVMRF-OMRWSRCMSA-N 487.600 4.762 0 1 JJAF COc1cccc(C(=O)N2CCCC2)c1-c1cc(Cl)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1 1772617762 QKICXBUXQHRGOP-LJQANCHMSA-N 469.925 4.550 0 1 JJAF CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1O)CC2)C1CCN(C)CC1 1772655116 HBBYOXWWUDCWQZ-HSZRJFAPSA-N 492.447 4.939 0 1 JJAF Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCC(F)(F)CC1 1857586909 BYEBNVUFQRARSV-UHFFFAOYSA-N 478.613 4.670 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3ccccc3OC)c21 1857654098 GZQFLCZAEWVKPY-PMERELPUSA-N 496.611 4.593 0 1 JJAF CC(=O)OC[C@H](O)COC(=O)[C@H]1[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2C=C[C@@]1(C)Cl 2356588332 QDHZMQGMRKEOHX-BGNXVABXSA-N 455.035 4.886 0 1 JJAF COc1ccc2nc(C[C@@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@H]3CC(=O)O)[nH]c2c1 2356604777 GIYBIAHXIFSGNX-DOTOQJQBSA-N 477.483 4.626 0 1 JJAF CCCCC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O 2356789289 DCSOEONNRATWQI-ABYVZCGDSA-N 494.625 4.844 0 1 JJAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCc1cccnc1 2356820696 FNMCDNJGUSJODB-BXCBQBLLSA-N 479.665 4.612 0 1 JJAF COC(=O)C1=C(C)N(C)C(NCc2ccc(C(F)(F)F)cc2)=N[C@H]1c1cccc(Cl)c1 199432899 DHDQCUUBEFZDAS-IBGZPJMESA-N 451.876 4.938 0 3 JJAF CC(C)c1ccc(NC(=O)C2=CN3CCN(Cc4ccccc4C(F)(F)F)C(=O)N=C3O2)cc1 205212571 HPEWJYVUWDLART-UHFFFAOYSA-N 472.467 4.933 0 3 JJAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1 4051666 NLZXHFKJIMVKRE-VWNXMTODSA-N 495.373 4.745 0 1 JJAF Oc1ccc(/C=C(\c2cc(O)cc(O)c2)[C@H](c2cc(O)cc(O)c2)[C@H](O)c2ccc(O)cc2)cc1 13358788 GCORPFHXPBERCR-WFRBMYQMSA-N 472.493 4.978 0 1 JJAF CCc1c(CC(N)=O)c2cc(OCCCP(=O)(OC)OC)ccc2n1Cc1ccccc1 13445957 FUMBENAYHQYJSP-UHFFFAOYSA-N 458.495 4.535 0 1 JJAF C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 13558168 SXVQTFJOJPTOJT-LFYBBSHMSA-N 474.357 4.850 0 1 JJAF CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O 13678712 JDLAMKGHPDKFSU-UHFFFAOYSA-N 488.588 4.774 0 1 JJAF CC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 13797267 QTNGNUVFMHXZMM-UHFFFAOYSA-N 458.393 4.606 0 1 JJAF CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1 27714828 XQUZETKLGCMJIF-UHFFFAOYSA-N 477.974 4.746 0 1 JJAF CN1CCN(C(=O)c2cccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)c2)CC1 28375306 DSLSJOVOZDIHMA-UHFFFAOYSA-N 452.986 4.689 0 1 JJAF CN(Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 29040371 XICZPEZKZJUUPR-IBGZPJMESA-N 459.299 4.624 0 1 JJAF CCc1nc(N(C)Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2cc(OC)ccc2n1 29468003 YUSNPFVWWORWKL-UHFFFAOYSA-N 451.534 4.684 0 1 JJAF COc1cc2c(c(OC(=O)c3ccc(F)cc3)c1OC)C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1 29487186 CAVDPAPLOQQKDJ-HRFSGMKKSA-N 491.471 4.650 0 1 JJAF CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCCCCCC3)O[C@H](OCCCCO)C2)c2ccccc21 34158378 RVBQCMAELQAYLK-RLWLMLJZSA-N 468.594 4.597 0 1 JJAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OC)cc2cn1 34443772 DMRSVEGZBSPXQN-UHFFFAOYSA-N 480.874 4.639 0 1 JJAF CCC[C@H](N[C@@H]1CCc2cc(Cl)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 35985259 DHKAZVAQQFUSEE-PKTZIBPZSA-N 472.077 4.622 0 1 JJAF O=C1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2N1Cc1ccccc1 39333963 CIZJPPDMQJRHQT-UHFFFAOYSA-N 455.602 4.757 0 1 JJAF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165362 NTBBASCGALPTDC-WOBXFXBNSA-N 475.563 4.572 0 1 JJAF endogenous,in-man CN1CCN(CC2(Nc3nccc(NCc4ccc(Cl)cc4Cl)n3)CCCCC2)CC1 45323490 GURHULQMSNBCCR-UHFFFAOYSA-N 463.457 4.758 0 1 JJAF Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1 64528482 NAFOXWNQOLRLNW-UHFFFAOYSA-N 484.431 4.701 0 1 JJAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82127221 QSYMJQLPLWIUKA-UHFFFAOYSA-N 490.526 4.877 0 1 JJAF CC(C)(O)[C@@H]1CCCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)C1 82154149 HOYMHTLWFXKARS-KUHUBIRLSA-N 475.424 4.989 0 1 JJAF COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1 82158348 PCKMSZPDNZRROL-UHFFFAOYSA-N 494.515 4.629 0 1 JJAF FC(F)(F)Oc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1 84654796 RFBREXVCOQWZBN-UHFFFAOYSA-N 477.491 4.576 0 1 JJAF Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2ccccc2)c(-c2ccc(Cl)cc2)n1C 95580082 PUHZBGFCBZKWRB-UHFFFAOYSA-N 465.041 4.688 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C)s3)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598548 CSODKIXQKCXHSZ-GASCZTMLSA-N 477.677 4.781 0 1 JJAF O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc(Oc3ccccc3)cc2)n1 96269610 WGUIULKHAJSSCI-UHFFFAOYSA-N 457.559 4.659 0 1 JJAF NC(=O)c1ccccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 98083272 OGKORHBSUQFGTJ-UHFFFAOYSA-N 462.303 4.620 0 1 JJAF N#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1 146234334 QHRVOMUTPKEWTP-UHFFFAOYSA-N 451.321 4.631 0 1 JJAF NC(=O)c1cnc(N(CCc2ccccc2)[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12 169021194 NEWBEAKFVLKLNW-NRFANRHFSA-N 456.615 4.863 0 1 JJAF CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC(F)F)CC1 201262369 ACANUDRDOXFSRF-OFHXQBPLSA-N 478.543 4.710 0 1 JJAF O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2ccc(Cl)cc2c1N1CCOCC1 201535882 XFZJWMLISGKPTO-UHFFFAOYSA-N 457.766 4.864 0 1 JJAF Brc1cccc([C@@H]2C[C@@H](c3ccccc3I)N3NN=NC3=N2)c1 213604800 IOJXHZLDNWOTBN-GJZGRUSLSA-N 482.123 4.783 0 1 JJAF C[C@@H]1CN(CCO)Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc21 261140907 NATOVXPHBATGAZ-QWFCFKBJSA-N 471.609 4.781 0 1 JJAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(Cl)c1 299836977 NZSZQHHTXGSVGH-IBGZPJMESA-N 450.366 4.792 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2c(F)cccc2Cl)cc1 299866585 PBMXZEUWTFELHJ-MBSDFSHPSA-N 455.942 4.655 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299878538 JGBFXRBWZQXUBS-CUYJMHBOSA-N 464.949 4.680 0 1 JJAF COC(=O)C[C@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322429 GZPAAQMEJVYXTK-JTHBVZDNSA-N 486.293 4.506 0 1 JJAF CS(=O)(=O)C[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326873 DFKCCXGHQVUZKD-JTHBVZDNSA-N 494.462 4.849 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1sc(Br)c2c1OCCO2 587613050 NCRJYIHBHNSWEQ-XJKSGUPXSA-N 461.289 4.690 0 1 JJAF C[C@H](Oc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Br)C(=O)O 587678946 PGZQMLLLDQNVBN-AUSHCKSDSA-N 487.163 4.826 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)cc2)(c2cncnc2)N1 587685003 XDOUUTNJSJXDAL-FKIZINRSSA-N 477.175 4.967 0 1 JJAF Cc1ccn2c(Br)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)nc2c1 587685919 USCFEJKIDVBBPM-QLJPJBMISA-N 453.153 4.930 0 1 JJAF CCOC(=O)c1ccc2nc(-c3c(O)cc(C)cc3Oc3c(OC)cc(O)cc3C(=O)OC)[nH]c2c1 587786215 FCEYCACPWSAFFR-UHFFFAOYSA-N 492.484 4.714 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587791772 GMRVBNZYWYDOBA-YBTHPKLGSA-N 475.314 4.785 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587800455 XIRVICTURYIUDI-ZCZVKIAZSA-N 474.370 4.644 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587801953 IUVPTUMTPFXZRR-ZAMGYDSWSA-N 451.343 4.703 0 1 JJAF COC(=O)CCC[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587807670 LDUJLMQLOGLHDH-JLCFBVMHSA-N 450.348 4.718 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2cc(C)ccc2Cl)n1 587869646 OUBNANKELQPGMD-UHFFFAOYSA-N 454.889 4.971 0 1 JJAF NC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1 653663444 PJORZKAKNPJHLX-UHFFFAOYSA-N 490.519 4.654 0 1 JJAF O=C(c1ccc(O)cc1O)N1c2ccc(-c3ncnc4[nH]ccc34)cc2CC[C@H]1c1cccnc1 653669534 DKUKWIVFZJMJFK-QHCPKHFHSA-N 463.497 4.765 0 1 JJAF COc1ccc(NCC[C@@]2(c3ccc4c(c3)OCO4)NCCc3cc(C)c(F)cc32)c(OC)c1 962086783 AIZPBMODXDJDCP-MHZLTWQESA-N 464.537 4.772 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cnc3ccccc3c2)(c2c(F)c(F)c(F)c(F)c2F)N1 962914979 AAPIVLIFSOKEJA-LMKMVOKYSA-N 488.387 4.960 0 1 JJAF Fc1ccc([C@@]2(Cc3ccncn3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962948595 AQBBOQWZPQSUDO-XMMPIXPASA-N 457.471 4.772 0 1 JJAF COc1ccc(OC)c([C@@]2(c3cccc(OC)n3)c3cccc(Br)c3CCN2C)c1 963279698 JAHVQSZDGJQRSQ-XMMPIXPASA-N 469.379 4.650 0 1 JJAF COc1ccc(Cn2nc(-c3ccccc3)cc2Nc2cc(O)cc(O)c2C(=O)N2CCCC2)cc1 1857534533 XXFSCLXNPCCUBZ-UHFFFAOYSA-N 484.556 4.998 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cc5ccccc5[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1 1857579114 WCEITQQPJSZKDO-DEOSSOPVSA-N 492.579 4.754 0 1 JJAF 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0 1 JJAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528013 XYJPMYMLBLMYFJ-NDEPHWFRSA-N 456.494 4.747 0 1 JJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(N)c1Br 587542411 XTKRCCIYLMWCMX-JTSKRJEESA-N 456.292 4.623 0 1 JJAF CS(=O)(=O)c1cccc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572347 SCMXVIZUKUJSNJ-IGKIAQTJSA-N 490.508 4.840 0 1 JJAF Nc1sc2c(c1[C@]1(c3ccccn3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2 587616772 GVHDDBXCHFPBNX-NVQXNPDNSA-N 456.523 4.825 0 1 JJAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660873 UMPCVIYRUUBOEZ-YWZLYKJASA-N 453.514 4.782 0 1 JJAF COCCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587744902 DBWGBNLDAAMZDV-YPENRWOSSA-N 459.400 4.658 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)N2CCN(Cc3ccccc3)CC2)N1 587766891 OUEBXNCWWSPPMP-GAJHUEQPSA-N 460.435 4.760 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587826051 JNISYBTVGINQLE-YYUOZPCZSA-N 466.306 4.657 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 587867309 AYZALXRZWULJNI-QGZVFWFLSA-N 462.447 4.664 0 1 JJAF Cc1cc(C(=O)N[C@@H](CNCc2cc(C)c(OCc3ccncc3)cc2C)c2ccccc2)no1 653844013 WQETWIGWTHSNEF-SANMLTNESA-N 470.573 4.835 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccc(Br)cc1OC(=S)N(C)C)N(C)[C@@H](C)C2 962571172 OUJIAQAGGAWBBF-RBZFPXEDSA-N 479.440 4.657 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ncco3)(c3cc(Cl)ccc3Cl)N12 962644498 REDCAISYVCDGPP-ZEQRLZLVSA-N 468.340 4.920 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]31C=CN(Cc2ccc(C(=O)O)cc2)C(C(F)(F)F)=C1 963056067 KWJJKGXUZFYLGF-RUZDIDTESA-N 481.474 4.758 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](COCC(F)(F)F)(c2ccccc2)N1 963199011 VMSBQXPAQAENEN-KSSFIOAISA-N 467.793 4.780 0 1 JJAF CN1CCN(Cc2cccc([C@]3(c4cc(Cl)cc(Cl)c4)NCCc4ccc(O)cc43)c2)CC1 963327872 AXHYDOWOZLFYKY-HHHXNRCGSA-N 482.455 4.884 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(Cl)c3c(c2)OCO3)N1C(=O)c1ccccc1 963414197 JMMCGUZUAIYABX-REWPJTCUSA-N 474.900 4.791 0 1 JJAF COc1cc(C)c(F)cc1-c1cc2c(N[C@@H](Cc3ccccc3)P(=O)(O)O)ncnc2s1 1772602544 KZUXEWQOCWXSFD-HXUWFJFHSA-N 473.466 4.973 0 1 JJAF CC(=O)c1ccc2c(c1)/C(=C/c1cccc(OCc3cn(Cc4ccccc4)nn3)c1)C(=O)N2 1772646598 UQJAABUYODSRAV-MXAYSNPKSA-N 450.498 4.601 0 1 JJAF O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(F)cc4)cn3n2)c1)N1CCC(F)(F)C1 1857614046 HWGWDPGUMGLNIX-UHFFFAOYSA-N 456.403 4.609 0 1 JJAF O=C(O)Cc1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1 1857763120 QTEUEHCBKPPFLJ-UHFFFAOYSA-N 465.333 4.608 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@@H]2CCCNC2=O)C3=O)C[C@H]1O 2356323095 IBCMWJUMZHAYIW-PIRIWWGTSA-N 480.649 4.565 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@H]3[C@@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@@H](O)C[C@@]5(C)[C@H]4C=C[C@]3(O)[C@@H]2[C@@H]1C 2356412187 JXBQWUQZVYWFTP-VIIHDZPOSA-N 474.682 4.641 0 1 JJAF C[C@@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC[C@@]56C(=O)O[C@@](O)(CC[C@@H]5[C@]4(C)CC[C@]23C)[C@@H]6C)[C@@H](O)C1=O 2356422665 QEIFWJNSWAONFY-VOOGKOGRSA-N 472.666 4.873 0 1 JJAF O=C(c1ccccc1)N1CCN(c2cc(Cl)nc3cc(-c4cccc(Cl)c4)nn23)CC1 61944457 DPGXCTRHTPYRPJ-UHFFFAOYSA-N 452.345 4.666 0 3 JJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3C[C@H]([C@@H]3CCCC3=O)[C@H]2C(C)=O)C1 254095524 BEJRUZSNNGTWRU-AETKVNIYSA-N 456.623 4.940 0 3 JJAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 788353 OLOUCCWDUWBRSH-OUOWLKGYSA-N 493.604 4.620 0 1 JJAF CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(C3CCCC3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2129084 FFDHTCIIWWJBRP-KCWXNJEJSA-N 487.600 4.549 0 1 JJAF biogenic CCCCN1CC(=O)N2C[C@@H](c3ccc(OCCC)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131781 HUGIYANJCZRYIW-KCWXNJEJSA-N 489.616 4.797 0 1 JJAF biogenic O=C(c1ccccc1)[C@@H]1N[C@@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 3974232 WMWJWVVDNQAKMI-CLAROIROSA-N 465.336 4.695 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)c1 4296009 JUYIENIXEADKIH-UKILVPOCSA-N 482.939 4.947 0 1 JJAF Cc1ncc(-c2cnc(N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccc4c(c3)CCO4)nc2)n1C 13487984 TXGXIIXMUWRANB-MHZLTWQESA-N 462.557 4.754 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)NCCC(C)C)s1 28827395 ZZJSZMTWFYMNNJ-YWZLYKJASA-N 480.625 4.893 0 1 JJAF Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)ccn1 29132848 SMXHRHPHHDAQNH-UHFFFAOYSA-N 492.066 4.549 0 1 JJAF C[C@@H](NC(=O)N1C(=O)C[C@H]1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1 29240167 AOYCZXQJMYSZSX-VGOFRKELSA-N 454.592 4.833 0 1 JJAF CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)Cc1cccs1 35135600 NJIQTFWRSJQWQG-UHFFFAOYSA-N 452.624 4.897 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)n1 45193993 NEGLQJLWGWXISE-VWLOTQADSA-N 485.657 4.883 0 1 JJAF Cc1ccc(CNC(=O)/C=C\C(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 45337527 TUZOZYZKPGNIPH-CPWWBXQMSA-N 488.031 4.755 0 1 JJAF COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1 73296130 PBRMEEVTCOKOPT-UHFFFAOYSA-N 483.620 4.935 0 1 JJAF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085716 LDDXNKVGDBQMDJ-UHFFFAOYSA-N 465.063 4.554 0 1 JJAF COc1cc2nc(NCCCCc3ccccc3)nc(NCCCN3CCCC3=O)c2cc1OC 82131516 HGUMHKVVQWEKTE-UHFFFAOYSA-N 477.609 4.506 0 1 JJAF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 82196493 CSPNLYGPJOWJKR-LFYAFONDSA-N 450.579 4.507 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(N2CCCCC2)c1 84705724 GQOWXUNROOQLNE-IBGZPJMESA-N 471.667 4.766 0 1 JJAF CCN(CC)C(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@]12C(=O)N(c1ccccc1)N=C2C 95557633 VYYYMZWAMJVQSG-LSYYVWMOSA-N 451.570 4.880 0 1 JJAF COc1cccc(NC(=S)N2CCC[C@@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1 95596567 MQYQEFFJEBOHGM-OAQYLSRUSA-N 482.581 4.543 0 1 JJAF CC(C)c1cn([C@H]2C[C@@H]3O[C@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccccc3)cc2)nn1 95793611 RHASMZNVAOXEQZ-ZZMHRXRUSA-N 461.606 4.940 0 1 JJAF CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cn[nH]c3)nc3ccccc23)CC1 101433049 YVGUSZYHTVQINQ-HDICACEKSA-N 463.582 4.686 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1 103233564 PYEOXPYXBJQBFB-UHFFFAOYSA-N 481.902 4.898 0 1 JJAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1 103253426 AGEHOTOFGDAQHB-UHFFFAOYSA-N 478.556 4.942 0 1 JJAF COC(=O)c1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1 103886296 IKWKKADIDMGICU-XMSQKQJNSA-N 453.535 4.640 0 1 JJAF CC(=O)N1[C@H]2CC[C@@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113223758 OAEBYVAQJZDOEE-XUZZJYLKSA-N 453.542 4.516 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)Nc1ccc(C(=O)NO)cc1 143287157 NUDZBKAYMAJWSV-UHFFFAOYSA-N 496.886 4.938 0 1 JJAF CN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2 145060784 BXZIGLAOJQACNG-UHFFFAOYSA-N 497.447 4.719 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@H]2C[C@@H]3C[C@@H]2[C@@H]2[C@@H](C(=O)O)[C@H]32)c1 169354196 SQPUPAACQRNHPK-QLVIHNFFSA-N 489.656 4.670 0 1 JJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2-c2ccc(F)cc2)c1 169707114 VQZXTYJTIAMACI-KUHUBIRLSA-N 456.468 4.501 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCCCC(=O)O)no2)cc1C#N 198839056 ZBBATQIUENEIER-QFIPXVFZSA-N 460.534 4.894 0 1 JJAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cc(Cl)ccc2N2CCCC2)CC1 205127273 SVRPFQTXGGJSFM-UHFFFAOYSA-N 473.845 4.688 0 1 JJAF COc1cc(Cl)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccn(CCN(C)C)n3)ccc12 206131758 YERHTZARWRDJEE-UHFFFAOYSA-N 485.009 4.728 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 299873649 ACXRWPXTZXAFFW-VYSKDJSUSA-N 461.555 4.575 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(Cl)c2[nH]1 586937708 SCLTZFSMXSTWRR-CQSZACIVSA-N 474.833 4.752 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(F)cc(Br)c2[nH]1)c1ccc(F)cc1 587170242 PYORJIDHWXJQLN-GOSISDBHSA-N 478.318 4.672 0 1 JJAF CC(=O)Nc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587242466 MAILATVVENQPEP-UHFFFAOYSA-N 454.939 4.566 0 1 JJAF CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587322016 FTLNDQOXZCVILQ-NZQKXSOJSA-N 468.278 4.525 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3noc(Cn4ccnc4CC)n3)c1)CC2=O 587471790 UZRRIMSRMNAODB-QFIPXVFZSA-N 458.518 4.908 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584379 XFJVEGAGFVQNKQ-CXPBYMMXSA-N 481.545 4.529 0 1 JJAF CS(=O)(=O)c1ccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)cc1 587605318 CEJZBOWMEWZAJT-BVAGGSTKSA-N 473.506 4.561 0 1 JJAF CCOC(=O)c1c(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)sc(C)c1C 587609803 AGRHXSBAWAPXNO-LVXARBLLSA-N 495.553 4.996 0 1 JJAF COC(=O)C[C@]1(c2ccccc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587681108 WGVQZVBWGKJXSI-NSPYISDASA-N 471.164 4.692 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCO3)N1 587707363 UMQDDRRFCLGWKE-OVWNDWIMSA-N 474.248 4.616 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3[nH]nc(I)c3c2)N1 587733637 PCOSKFLCSDHXOA-PWJLMRLQSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587771332 FXNCRJGDIOFLSL-VVWDNSBVSA-N 453.396 4.985 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587791019 DZEMVILGFLICIJ-NPMABZOXSA-N 489.341 4.588 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc3c(c2)OCCO3)(c2ccccc2C(=O)O)N1 587833338 FZQOEJKUYLHKQN-PWECECGKSA-N 498.348 4.884 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)N1 587851861 XTCJVRWDABAUPB-MGNBDDOMSA-N 481.214 4.717 0 1 JJAF COc1ccc2c(c1)OC(c1ccc(O)cc1)=C[C@@]21c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962630693 OBVFRPNQINRDHJ-UULLZXFKSA-N 459.542 4.972 0 1 JJAF CCOC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962650354 ZDJRBXFJMYZHPY-MTTAJXAVSA-N 472.585 4.676 0 1 JJAF COc1cccc2c1C(=O)[C@]1(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N31)[C@H](c1ccccc1)O2 962660415 HIQDAHVMCCQSMW-BHBSRLOASA-N 494.547 4.554 0 1 JJAF Cc1ccc(C)c([C@@]2(CCCCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962711832 SXFXKJMDDVSQNG-NFBKMPQASA-N 467.459 4.949 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CS[C@@H](C(C)(C)C)C2 963061811 FVHVSOJGWPHTJQ-FDTRYVBHSA-N 488.650 4.912 0 1 JJAF Cc1c(O)ccc2c1[C@@](c1ccc(Br)cc1)(c1cc(F)c(F)c(F)c1)N[C@H](C(=O)O)C2 963492570 RRURMBDOOCSHJE-FDDCHVKYSA-N 492.291 4.771 0 1 JJAF CCn1c(C(=O)N[C@H](C)CO)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 1772627936 SLBBZSWGKDNDJZ-CJFMBICVSA-N 472.670 4.819 0 1 JJAF CN(C)[C@@H]1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O 1857593672 AHGBTLWIVWTCMX-DEOSSOPVSA-N 454.018 4.646 0 1 JJAF C[C@@H](CCOc1ccc(-c2noc(C(C)(C)C)n2)cc1)CCN1CCN(c2cc[nH]c(=N)c2)C1=O 1857609883 WAZXZJLAMBQSNG-GOSISDBHSA-N 478.597 4.579 0 1 JJAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356312861 KITHVWJRPKNFPC-DWQJTFDBSA-N 491.941 4.506 0 1 JJAF CCC=C[C@@H]1CC=CC=C[C@H](O)[C@H](O)[C@H](O)[C@H](C)C=CC[C@@H](C)C=CC=C(C)C=CC(=O)O1 2356712812 OYPWVSHNWVXFOC-BCFUTHLESA-N 456.623 4.740 0 1 JJAF CCCC(=CCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1)c1ccccc1 2356786602 AZGPHTMMADDNOO-UHFFFAOYSA-N 470.565 4.646 0 1 JJAF CC1=C[C@H](CN2CCN(c3ccccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356853800 RJEVLFDFBRNZNW-ISJGIBHGSA-N 472.637 4.746 0 1 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2OC)cc1 769969 MXZXLFPLXZGUJT-IXCJQBJRSA-N 487.600 4.611 0 1 JJAF CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 2489348 FUUNDQMQDRIBBB-DEOSSOPVSA-N 479.621 4.821 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4153855 DTCMLPQCSXICLL-KNTWXQKXSA-N 460.574 4.854 0 1 JJAF CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c1O 13380623 VHWVAUMYWMFFFU-UHFFFAOYSA-N 472.534 4.817 0 1 JJAF biogenic,in-vitro CC(C)(O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1 13490139 OUUNDJJSMFCHDR-QGZVFWFLSA-N 466.431 4.520 0 1 JJAF CC(C)n1cnc2c(N(Cc3ccccc3)Cc3ccccc3)nc(N3CCC[C@@H]3CO)nc21 13834632 IHQBKVAPIQIMIY-HSZRJFAPSA-N 456.594 4.575 0 1 JJAF O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1 13975810 BZPNVJGCQPADST-HSZRJFAPSA-N 486.616 4.808 0 1 JJAF CC(=O)O[C@@H](C)CCCCCCCCC[C@H](Cc1cc(O)cc(O)c1C(=O)O)OC(C)=O 15117870 UMPYSWIBHHFTJZ-HRAATJIYSA-N 452.544 4.733 0 1 JJAF biogenic Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 35067214 PGRBAMONEJNPEG-VWLOTQADSA-N 460.578 4.832 0 1 JJAF in-vivo CC[C@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cccc(C)c1 82146509 QUFLULYJJWBFND-IBGZPJMESA-N 462.594 4.676 0 1 JJAF CC(C)(C)c1ccc(OCCN2CCNCC2)c([C@]2(c3ccccc3)C(=O)Nc3ccccc32)c1 96937527 FCLSKIICSHHJIE-SSEXGKCCSA-N 469.629 4.555 0 1 JJAF CNC(=O)c1cc(O[C@H]2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1 101685075 VZOUKWZMPPMODY-MQMHXKEQSA-N 470.879 4.625 0 1 JJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CC(C)(C)OC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C 118919851 KBWQBATWQAMTNF-RRQWAXLPSA-N 473.698 4.642 0 1 JJAF O=C(O)c1cnc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)s1 140211019 HVXNZRMHTGSZIJ-UHFFFAOYSA-N 459.552 4.773 0 1 JJAF CC#Cc1csc(-c2ccc3c(c2)[C@]2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1 141002704 FQQLRFSNLHMHFY-ZSPKOWADSA-N 461.631 4.679 0 1 JJAF CO[C@]1([C@@H]2CSC(=O)N2CCCO)C[C@H]2C[C@@H](CC[C@H](C)/C=C/C=C\CC/C(C)=C\C(=O)O2)O1 169292863 QPKYYCTVGHYDPU-RXVKTXQMSA-N 493.666 4.609 0 1 JJAF Cc1cc(CN(C)C)cc(-c2ccc(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)cc2)c1 199947686 ZGJHCUFFNQSMLI-UHFFFAOYSA-N 454.640 4.765 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(Cc2cccc(C#N)c2)C1=O 201220479 SYMWHAQYRUIVIH-BSBHSVMGSA-N 482.628 4.585 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(OC4(CC(C)C)CN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204419319 PHQYGRCSMBDMHS-UHFFFAOYSA-N 478.641 4.978 0 1 JJAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnco5)CC4)nc3cc2Cl)CC1 253665767 HGKNLNTUOBXSNA-VVONHTQRSA-N 461.035 4.950 0 1 JJAF O=C(Cn1cnc(Cl)c1Cl)Nc1ccc(SC[C@@H]2CCCN3CCCC[C@@H]23)nc1 504058139 YBQFSYZDMHEKRG-HOCLYGCPSA-N 454.427 4.580 0 1 JJAF biogenic COc1cc(Br)c([C@@H](N)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1OC 586975572 NKJCEAMBSJVRCW-OAQYLSRUSA-N 466.335 4.622 0 1 JJAF CCOc1cc(/C=C/c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(Br)c1OC 586978396 QOGOOUARTRNLFL-VMPITWQZSA-N 471.399 4.655 0 1 JJAF CCCn1cnc2cc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)cc(Br)c21 587005133 OPZUCUSTDCREFH-UHFFFAOYSA-N 454.372 4.584 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnc(Cl)[nH]c-3n2)[C@H]1c1cccc(Cl)c1Cl 587054618 HEWAESBUTYUPNO-OAHLLOKOSA-N 464.740 4.830 0 1 JJAF CC1(C)Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@H]([C@]2(O)C(=O)Nc3ccccc32)O1 587107725 UNCOMQMPPGRTKQ-UHSQPCAPSA-N 462.505 4.679 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4nc(Br)c[nH]c-4n3)nc2n1 587115563 PXPKLKRFWDDJST-UHFFFAOYSA-N 472.294 4.533 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(Br)cc(F)c2[nH]1)c1ccc(F)cc1 587170217 PEMWOLFJXYXHFU-SFHVURJKSA-N 478.318 4.672 0 1 JJAF Ic1ccc(I)c(-c2nc3ccc4ncccc4c3[nH]2)c1 587178785 LDTYFEBXHKUIQM-UHFFFAOYSA-N 497.077 4.987 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc3ccccc3C1=O)O2 587407976 KBYYNDNZRRCZSC-IDOVBLGQSA-N 471.509 4.599 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(I)c(OC)cc1OC)CC2=O 587473113 XHDZUSMPRQRZKV-GOSISDBHSA-N 468.287 4.673 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2noc(CN3CCCC3)n2)cc1 587592069 HLSAUOMYGVQZQA-ZEQKJWHPSA-N 469.497 4.741 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(N(C)C)cc3)c(=O)c3ccccc23)cc1OCC 587668505 CKQDTJVSHIPHQU-UHFFFAOYSA-N 457.530 4.615 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(F)c2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587721571 PMBDUJVKVGJQGZ-GWNMQOMSSA-N 478.255 4.876 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(F)c2I)N1 587739778 VVDOYJGMYOWJHM-ZKANADHPSA-N 464.091 4.956 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 587869696 NDWHEVGHWXEJSY-HNNXBMFYSA-N 480.487 4.650 0 1 JJAF NS(=O)(=O)c1ccc(-c2ccc3ncc4nc(O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cc1 653856199 GIZXLKSNWJMFMJ-UHFFFAOYSA-N 484.459 4.613 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](c1ccc(N)cc1)(C1CCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622246 AOTSOGRRNYURTL-WNCULLNHSA-N 464.562 4.762 0 1 JJAF COc1ccccc1[C@]1(C[C@H]2CC[C@@H](C(=O)O)CC2)NCCc2cc3cccc(OC)c3nc21 963040336 WHVSDZTYFBLTED-ILLIAVPXSA-N 460.574 4.922 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)N2CCc3ncccc3[C@@H]2c2cccc(F)n2)c1 963552375 QCLSPQZUDROTLR-HSZRJFAPSA-N 494.448 4.982 0 1 JJAF COc1cccc2c1OCC[C@]21c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854899 QBZDIWQRZRCXGO-WXTAPIANSA-N 453.535 4.666 0 1 JJAF COc1cc(N(Cc2cccc(C(F)(F)F)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772577823 YIIXSZPWUKKBMP-HOTGVXAUSA-N 466.431 4.568 0 1 JJAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4)ccc3s1)CCNC2 1857607836 HRIJEXFXSJOIRD-UHFFFAOYSA-N 492.670 4.902 0 1 JJAF C[C@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@@H](C)CO[C@]3(C)O5)CN(c3ccccc3)CO4)C[C@H]12 1857760345 JWPCRINNHHPFKB-RFPDIBCZSA-N 463.574 4.910 0 1 JJAF COc1cc([C@@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@H]2O)ccc1O 2356469712 YHOYRZLJSAAOGW-FTJBHMTQSA-N 454.519 4.725 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055403 RMWPEZPHRBEJOX-HDAAZOAOSA-N 495.776 4.753 0 1 JJAF Cc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCN1CCOCC1 13494042 NFKCXCSVZOJQAY-UHFFFAOYSA-N 486.403 4.648 0 1 JJAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)O 13746416 ZMOCESLEEQXYRI-HSZRJFAPSA-N 476.487 4.784 0 1 JJAF in-vitro COc1ccc2c(C(=S)N(C)CC(=O)O)c(OCC(F)(F)F)ccc2c1C(F)(F)F 13823538 QLYMNTCSNVHHKK-UHFFFAOYSA-N 455.376 4.500 0 1 JJAF CCCC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 27758192 AYIVASLXUMMTNH-GOTSBHOMSA-N 477.026 4.802 0 1 JJAF O=[S@](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 27894361 YPKSAFDKUNDMOL-YTTGMZPUSA-N 450.579 4.637 0 1 JJAF CCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(O)cc(=O)oc4c3)nc(N)c12 27901021 WOAMSMJRJDZDED-UHFFFAOYSA-N 484.299 4.871 0 1 JJAF CCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 28766700 ZRKQJYGAMOSHJK-JOCHJYFZSA-N 471.594 4.537 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(N)=O)[C@H](c2cccs2)N1C(=O)c1ccc(C(C)(C)C)cc1 28822188 YVXMAWIXUHQGBX-NNPDTBDGSA-N 456.608 4.604 0 1 JJAF COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)N(CC(=O)N[C@@H]1CCc3ccccc31)CC2 40422901 BHSJTVPIBONPNY-FTJBHMTQSA-N 492.566 4.928 0 1 JJAF O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)C[C@@H]1CN1CCCC1 40424280 IJYOWWPKHSRVLX-QFIPXVFZSA-N 454.039 4.910 0 1 JJAF COc1ccc(OCc2ccccc2)c(CCNC(=S)Nc2ccc(Br)cn2)c1 40861191 KYUVOXZAOIDXFE-UHFFFAOYSA-N 472.408 4.961 0 1 JJAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N(C)C)c1 40914729 GRDYUACUZDLZHP-UHFFFAOYSA-N 499.402 4.846 0 1 JJAF COc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c12 40954369 PQUDYQANVCTVJR-UHFFFAOYSA-N 459.384 4.715 0 1 JJAF C[C@H](Sc1nnc(-c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O 73169639 RRTDYMUXCLOSQS-NSHDSACASA-N 465.362 4.535 0 1 JJAF COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 82180633 JUQHOXITPBUPDK-DEOSSOPVSA-N 496.648 4.829 0 1 JJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc3cnccc3c2)C1=O 96273462 LNOWBWBLUPOLFZ-ACSYHNTCSA-N 479.536 4.573 0 1 JJAF CCCc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 100791921 LRZIIDDMLMCOJY-FCWQQVGISA-N 453.364 4.697 0 1 JJAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)[C@H](C2)N(CC2CC2)CC[C@]314 100878994 WSLMJRMDWOYIDB-DNEFNOKRSA-N 487.619 4.833 0 1 JJAF CCCc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 101980185 LRZIIDDMLMCOJY-LEUBWSOLSA-N 453.364 4.697 0 1 JJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)c(OC)c1 104007884 TUGSCBYIWVSHKX-HXOBKFHXSA-N 455.551 4.870 0 1 JJAF O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1 116230082 ZPXWVIFNUUUDPR-UHFFFAOYSA-N 479.462 4.735 0 1 JJAF CN(C)CCOC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1 138483767 RMLOWYGAPHJWPQ-UHFFFAOYSA-N 491.636 4.711 0 1 JJAF COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCCCCCCN3CCC(O)CC3)cc1)NCC2 169342800 SWHJODKSCKXUAX-HHHXNRCGSA-N 482.665 4.529 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)s1 169696062 IHZDDHUPFPGNLX-RPWUZVMVSA-N 488.609 4.924 0 1 JJAF O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1ccccc1Cl 205064588 DZPBBXZMXUDUIQ-NRFANRHFSA-N 464.909 4.735 0 1 JJAF Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCN(c4ccccn4)C[C@@H]3C)ccc2[nH]1 205434367 HPPMXSBQQANRQW-SFHVURJKSA-N 478.556 4.895 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 231419352 HCIFWGXSVGTPAA-KNORBMTASA-N 475.651 4.652 0 1 JJAF COc1ccc(OC[C@@H]2CN3[C@H](CC[C@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 253961075 CAOJJKCAKMDGBQ-DSAKXZLESA-N 460.368 4.604 0 1 JJAF CN(Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929599 WRGAAYQTHCWSHY-UHFFFAOYSA-N 482.709 4.818 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)cc(F)c2[nH]1)c1ccc2c(c1)OCCO2 586950428 VWVKFTPAUMYBFU-UHFFFAOYSA-N 459.886 4.594 0 1 JJAF CCCS(=O)(=O)N1CCC(c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)CC1 586952315 IDEBDGGSNBRLOF-UHFFFAOYSA-N 492.439 4.824 0 1 JJAF CC(C)CCOc1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2cc1Br 586966383 CSLIVRZMYGRQER-UHFFFAOYSA-N 450.358 4.989 0 1 JJAF O=S(=O)(c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1)C(F)(F)F 586966713 QPJIFHZKSGUXAI-UHFFFAOYSA-N 493.536 4.666 0 1 JJAF O=S(=O)(c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)C(F)(F)F 586985836 SLCHRIWHZMHJRC-KRWDZBQOSA-N 488.329 4.804 0 1 JJAF CC(C)n1c(-c2nc3cc(C(=O)N(C)C)ccc3[nH]2)cc(Br)c1Br 587005115 NUKBNKIXRAKUBC-UHFFFAOYSA-N 454.166 4.839 0 1 JJAF O=C(CSCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113434 JZQCSFNUHCTHSD-UHFFFAOYSA-N 488.285 4.914 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccnc(Cl)c2[nH]1)OCc1ccccc1 587205010 WPRMXJVVSQIRLB-IBGZPJMESA-N 464.909 4.712 0 1 JJAF O=C(O)c1ccc([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587348885 SMTZTCHVPCOLIZ-IGKIAQTJSA-N 455.441 4.927 0 1 JJAF COc1ccc([C@]2(C[C@H](C)C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349332 IIRMHWWAQFVPLY-AQYHOGPUSA-N 450.462 4.905 0 1 JJAF C[C@@H]1CN(c2cccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)S(=O)(=O)C1 587379528 YQVHOFZTBOIJOW-PNISEAIOSA-N 481.545 4.592 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(I)c(OC)cc31)CC2=O 587472636 SPGJVROUQHRGLD-NRFANRHFSA-N 464.299 4.765 0 1 JJAF COc1cccc(OCCn2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587574135 ASUTUYZJQKLUQO-IGKIAQTJSA-N 457.482 4.984 0 1 JJAF COCOc1ccc([C@]2(c3ccccn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587587256 LYLFWHIIMCZVMI-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF CS(=O)(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622296 IKAQWEAKIDJAEZ-UHFFFAOYSA-N 458.259 4.896 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(cc2Br)OCCO3)N1 587675755 ASRZYPNGJCBVCT-APBUJDDRSA-N 471.164 4.920 0 1 JJAF COC(=O)c1cc2nc(Cl)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2n1C 587705259 LXDJJDAZVOWPMJ-DYBLOJMWSA-N 466.738 4.539 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2nccc3ccccc23)(c2nccn2C)N1 587751807 AWAHYHIXYNWPDT-FATZIPQQSA-N 451.343 4.696 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)NCc3ccco3)cc2)N1 587753517 HKKOUEVDBXZXJJ-QKFKETGDSA-N 473.342 4.500 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2[C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587763139 WZUFPFZIUSLYPC-PMQNKMJZSA-N 483.422 4.754 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)N2CCCCC2)N1 587765609 KNXMVRZSHZNTAI-IQMFZBJNSA-N 461.375 4.603 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)c1ccncc1 587777911 JRNNJQDANZHWBH-WHEQGISXSA-N 471.326 4.835 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587790682 HHMVCUOHWCQYIJ-LFVRLGFBSA-N 478.358 4.551 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(=O)O)cc2)(c2cccc(O)c2)N1 587826336 AHGXGLJZSUZTEN-ZAMGYDSWSA-N 456.311 4.818 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587833471 NUGGEQOZSNQWPM-OECQAKIHSA-N 478.402 4.529 0 1 JJAF Cc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cccc(O)c1C2=O 587835127 VCYINWSRZBHORA-YYUOZPCZSA-N 468.322 4.678 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cc1 587839020 FQZNUZFFQWCIQI-NYHFZMIOSA-N 477.399 4.733 0 1 JJAF COc1ccc2c(c1OC)[C@H]([C@@H]1[C@H](C)CN(C(=O)OC(C)(C)C)CC1(F)F)N(C)[C@H](C)C2 962564523 HDCCBFWIIYDCHQ-XWYPRVOQSA-N 454.558 4.760 0 1 JJAF COc1cc(C)c([C@]2(C)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 962622181 CGHGSUIQFJIEKZ-KDYSTLNUSA-N 483.561 4.725 0 1 JJAF O=C(C[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)c1ccccc1O 962660041 FZFIJWKNOWNKCG-FQLXRVMXSA-N 484.527 4.695 0 1 JJAF CC(=O)OC1=C(c2ccccc2)Oc2ccccc2[C@@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962728923 FZQAWPUHUFCDKF-QFQXNSOFSA-N 479.454 4.900 0 1 JJAF Cc1ccnc2c1CCN[C@]2(c1ccc(CN2CCC2)cc1)c1ccc(Br)c(F)c1 963069302 DELJTUAYWCVUOE-RUZDIDTESA-N 466.398 4.935 0 1 JJAF CCOc1ccc(OCC)c([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1 963149332 UOUQLDINCJPOSP-SANMLTNESA-N 476.573 4.871 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21C=C(c2cccc(CO)n2)CCC1 963842203 VNCSKOYHRYSBGD-SKCUWOTOSA-N 478.589 4.982 0 1 JJAF O=C1c2ccccc2C(=O)N1Cc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1 1857542516 XFLCOSYACJEXCA-UHFFFAOYSA-N 487.972 4.794 0 1 JJAF CCC(CC)(c1ccc(OCCC(C)(C)O)c(C)c1)c1ccc(OCC(CO)CO)c(C)c1 1857550312 BMSCAUCWUSCEEA-UHFFFAOYSA-N 458.639 4.929 0 1 JJAF CCOC(=O)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@@H]23)C1(C)C 2356698891 SSFPQPDCQZTDCE-JBCSMXABSA-N 481.589 4.918 0 1 JJAF COC(=O)CN1CC=C(CCC=C(C)CCC=C(C)CCC[C@@H](C)C[C@]2(O)C=C(C)C(=O)O2)C1=O 2356795520 MDKQSRHDWPBCFX-SKCUWOTOSA-N 487.637 4.769 0 1 JJAF CCOC(=O)c1s/c(=N\Nc2nc3ccccc3cc2C2OCCO2)n(Cc2ccccc2)c1C 1631625 VFUOVDJREUNKDO-WCTVFOPTSA-N 490.585 4.604 0 1 JJAF CN(CCc1cccs1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N 1902563 NKTMLMJWHNDQDF-VISBSAOHSA-N 477.674 4.656 0 1 JJAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 13777686 GCGIDZQFZLNYTE-MYGNYPFWSA-N 491.591 4.968 0 1 JJAF COc1ccc(N2CC[C@H](c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl 13977833 GYUCHOAOLXQDQY-HXUWFJFHSA-N 458.986 4.742 0 1 JJAF O=C(c1ccc(O)cc1)[C@@H]1c2cc(O)cc(O)c2[C@H](c2cc(O)cc(O)c2)[C@H]1c1ccc(O)cc1 14920005 FQVHLQDBUOYEEX-RGSZASNESA-N 470.477 4.816 0 1 JJAF biogenic CC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@@H](C(C)(C)O)C4)O1 38281157 SQUSRPSDGQAMRV-FQRUVTKNSA-N 450.487 4.520 0 1 JJAF biogenic Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)n1)CN(C(=O)NC1CC1)C2 71316773 WLLLZGPWBZGIRG-UHFFFAOYSA-N 490.313 4.942 0 1 JJAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2Cl)CC1 73195661 GDIYGXOGFGLSLV-HSZRJFAPSA-N 479.020 4.717 0 1 JJAF O=C([C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCCC1 82073219 BEKVEIGPJDOCCF-KRWDZBQOSA-N 489.416 4.996 0 1 JJAF CC(C)CCNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2 82224455 CSMHWKKUIIHFSL-FQEVSTJZSA-N 473.404 4.838 0 1 JJAF Cc1cccnc1CN1CCC2(CC1)C[C@H](C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O 84706799 PBPNZBHJJCGTEK-RUZDIDTESA-N 455.558 4.529 0 1 JJAF O=C([C@H]1COc2ccccc2O1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 95563566 QGTNAAJLVFIGQO-NZQKXSOJSA-N 463.331 4.967 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95587821 GBZWEJDRTZPHRK-XELDOGJXSA-N 481.677 4.804 0 1 JJAF CN1CCN(c2ccc(NC(=O)c3sc4nc(-c5cccc(F)c5)ccc4c3N)cc2)CC1 95605889 PJOZOQHHKKGKJQ-UHFFFAOYSA-N 461.566 4.689 0 1 JJAF CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2sccc23)cc1 96271314 VUMFYWBJQDKTRU-UHFFFAOYSA-N 485.541 4.896 0 1 JJAF Cn1c(C(=O)N2CCOCC2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21 103248347 OGDDOHQOIBQGBC-UHFFFAOYSA-N 475.633 4.722 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104527301 IJJPNEYMLCIIJH-WZTVFRITSA-N 466.666 4.999 0 1 JJAF Cc1cc(CC(=O)N2CCc3c(n(Cc4csc(Cl)c4)c4ncccc34)C2)ccc1C(=O)O 199999601 SXZOHQHVPHQMFK-UHFFFAOYSA-N 479.989 4.934 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@H](Cn5ncc6cccnc65)C4)cc23)ccn1 200794147 FCMCDWAWEOOZFE-AVRDEDQJSA-N 465.561 4.667 0 1 JJAF CC(C)(CN1C(=O)N(Cc2ccc(Cl)cc2)C(Nc2cccc(C(F)(F)F)c2)=C[C@@H]1O)C(=O)O 221181441 DQAKUNBTVJPUFG-IBGZPJMESA-N 497.901 4.979 0 1 JJAF COc1ccc(-c2cc3c4c(I)cccc4n(C(C)=O)c3nn2)cc1OC 299822603 BGNRUXBYDCHCEM-UHFFFAOYSA-N 473.270 4.533 0 1 JJAF COCCN1C(=O)CC[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@H]1c1ccccc1Cl 587062540 XGANJGNRNXDJQX-KBXCAEBGSA-N 452.864 4.724 0 1 JJAF O=C1CC=C(c2nc3c(Br)ccc(Br)c3[nH]2)NN1Cc1ccc(F)cc1 587163229 JDGUGIRLBHGNPJ-UHFFFAOYSA-N 480.135 4.505 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCc4cc(Br)cc(Br)c41)[C@@H](C2)C3=O 587416711 CSGRRFSXHBWLAC-ORAYPTAESA-N 450.126 4.809 0 1 JJAF C[C@]1(c2cnc3[nH]cc(I)c3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587501858 COZCSNUDZIMZTN-OAQYLSRUSA-N 458.299 4.927 0 1 JJAF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)C(Cl)(Cl)Cl 587545595 RTOGCXFFDMUZPP-APWZRJJASA-N 466.704 4.987 0 1 JJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558283 WAUVGNCBALDRLY-LJRRSDMTSA-N 475.488 4.861 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)c1ccncc1 587585656 GHEYHCYGISPGMO-ZEQKJWHPSA-N 469.449 4.718 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CCC[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587594183 LYFBXCFACWKVAV-KMMRWVGVSA-N 451.519 4.760 0 1 JJAF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3cc(Cl)c(F)cc23)c1C(=O)OCC 587630002 CXFDPWTXMPSQBI-UHFFFAOYSA-N 474.851 4.701 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3cc(C)nc(-c4ccccn4)n3)c(=O)c3ccccc23)c(O)c1 587666048 YTQYBMIYBYLRPN-UHFFFAOYSA-N 478.556 4.765 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)cc3nc(N)oc23)N1 587678014 BHVFBJYTXMQUFY-CVJBHZAOSA-N 469.152 4.872 0 1 JJAF Cc1cccn2c(Br)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)nc12 587679499 GGZYRAXNDDGZDQ-BMIGLBTASA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)N1 587763188 XOFMCMVWIDSKGL-VLBPEIEJSA-N 483.422 4.754 0 1 JJAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587765400 TULBJVNZXLTQRU-KPFBPEDLSA-N 495.437 4.589 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3cc(OC(C)(C)C(=O)O)ccc32)N1 587789014 BGLXWIOANNJHPE-JCQPUDPBSA-N 462.359 4.944 0 1 JJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)CF)c1)OCc1ccccc1 621431860 UARCDRQGIAQTDM-DEOSSOPVSA-N 473.504 4.796 0 1 JJAF COc1ccc(Cc2nc(S[C@H]3C=CCCC3)nc(O)c2I)cc1OC 653707425 OJDQTAAOCIOCTC-ZDUSSCGKSA-N 484.359 4.596 0 1 JJAF COc1cc(/C=C/c2ccc(OCC(=O)NCCCN(C)Cc3ccccc3)cc2)cc(OC)c1 653736129 OUGCGDPMRXTPRT-ZHACJKMWSA-N 474.601 4.891 0 1 JJAF CCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1-c1ccccc1 653859585 NVOWNIMUURHXEM-UHFFFAOYSA-N 463.603 4.880 0 1 JJAF CC1(C)C[C@]2(N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2cc(Br)ccc2O1 962631657 LGICHCPDMCLGGG-XOBRGWDASA-N 486.284 4.751 0 1 JJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]2(c1ccc(I)cc1)c1ncco1 963112254 XEWIVUABTJBASW-WIYYLYMNSA-N 460.290 4.731 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCCCC(=O)O)c1ccccc1Cl 963151588 TVNJMOKFWORNIV-SBUREZEXSA-N 494.997 4.932 0 1 JJAF Cc1ccn2c([C@@]3(CSc4ccccc4C)N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c(C)nc2c1 963513091 XXZDFZCFHVPQOJ-KMRXNPHXSA-N 487.625 4.908 0 1 JJAF O=C(c1cc2n(n1)CCN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCC(c2ccccc2)CC1 1772578273 HGYHPAMRNHYJRM-UHFFFAOYSA-N 483.399 4.866 0 1 JJAF O=C(c1ccccc1)N1C[C@H]2C[C@@]34CC[C@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772584545 SXFYWVBYZTXUFW-IUAYOBNNSA-N 454.614 4.611 0 1 JJAF CN1C(=O)C2(CC2)c2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3)ccc21 1772637538 FRVRDMAVUYYEBA-UHFFFAOYSA-N 483.528 4.874 0 1 JJAF CC(=O)Nc1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)Nc1ccccc1 1857553101 YBTXRXNZHRVDSG-QHCPKHFHSA-N 469.566 4.836 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 1857581426 SIOXAEZIEGEDRQ-XPWALMASSA-N 477.648 4.598 0 1 JJAF OC[C@@H]1[C@H](O)C[C@@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289075 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JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c(OC)c1OC 587537441 FLAQQUNHTIPDJR-UWJYYQICSA-N 487.302 4.883 0 1 JJAF COc1cc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)cc1Cl 587546479 REESXOZFNDTZOP-DHLKQENFSA-N 483.904 4.812 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(C)cc3C)c(=O)c3ccccc23)c(O)c1 587666256 CFLFPFNWYUGAJT-UHFFFAOYSA-N 471.557 4.951 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(Cl)c(Br)cc12 587678893 KYAIHUXFPGXGLH-BWKAKNAASA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(I)ccc2F)N1 587737904 ICCPEVNHJFDVST-VPTHRUTESA-N 464.091 4.956 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793443 FHKHIYJMPPUVPV-NPMXOYFQSA-N 462.359 4.505 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587825149 GCVIGCFSZHZYNN-OIRASMEMSA-N 466.306 4.657 0 1 JJAF CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccncc4)cc3)cc2C(F)(F)F)CC1 653912762 AUPYVVPKMKSJTA-UHFFFAOYSA-N 498.549 4.922 0 1 JJAF 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COc1ccc2c(c1-c1cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc1N)OCO2 35000907 ANOZYKGBQODWDK-UHFFFAOYSA-N 467.330 4.781 0 1 JJAF O=C(C[C@H]1C/C=C/CCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49792518 UKJMKJLWGIJYMN-NJPHHMIOSA-N 483.008 4.884 0 1 JJAF COc1cccc(CNC(=O)c2ccc(CNC(=O)c3csc(-c4ccccc4)n3)cc2)c1OC 82069707 WNDDIUQRLOVIAF-UHFFFAOYSA-N 487.581 4.687 0 1 JJAF CC(C)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82069940 RWPQMZGHPZUWHX-IBGZPJMESA-N 477.508 4.780 0 1 JJAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCCC(C)(C)C)c2cc1OC 82129080 WQWKSGULOFIOTR-UHFFFAOYSA-N 455.647 4.950 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc(F)cc1 82140272 KDAYJJDZXSQZOB-UHFFFAOYSA-N 494.611 4.761 0 1 JJAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144325 CCONTZAIEZTKLJ-RTBURBONSA-N 482.625 4.524 0 1 JJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=N1 95603900 DQYKHJYAOKSEPD-QFIPXVFZSA-N 457.965 4.626 0 1 JJAF in-vitro O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95893615 ZVKQXEMWIJBUQB-RBZQAINGSA-N 451.929 4.860 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2cccc(F)c2)cc1Cl 103172526 NVXIHLDVZBHXAA-FQEVSTJZSA-N 460.962 4.860 0 1 JJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)c(OC)c1 104007874 TUGSCBYIWVSHKX-SBUREZEXSA-N 455.551 4.870 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4C[C@H]5CC[C@@H]4C5)cc3)oc2c1 168857813 RSNLSIBUCCXWJO-BBTUJRGHSA-N 458.562 4.608 0 1 JJAF CNc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc(SC)n1 169704682 HAOZVAGRAFPIRI-UHFFFAOYSA-N 487.511 4.906 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299876506 FVBJWVHGZUNUMP-TVKXAPEFSA-N 450.579 4.720 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299884285 SUNHCWLBSSJMPU-KUWBRRTOSA-N 487.358 4.944 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Br)cc(F)c2[nH]1 587000888 NEZCSHSEXWCPEV-ZDUSSCGKSA-N 452.125 4.951 0 1 JJAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6nc(N)nc(Cl)c6[nH]5)cc4)nc(O)c23)C1 587037816 IXOVEAZNHDESIJ-JTQLQIEISA-N 477.981 5.148 0 1 JJAF O=c1c(-c2nc3cccc(I)c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587170539 CMZOENMORCDFKZ-UHFFFAOYSA-N 463.225 4.763 0 1 JJAF COc1cc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2cc1OC 587221103 UVBLYDLMSZMCRH-QGZVFWFLSA-N 469.538 4.670 0 1 JJAF COC(=O)[C@H](C[C@@]1(c2ccc(OC)cc2)CC(=O)c2cc(C)cc(N)c2O1)c1ccc(OC)cc1 587402197 APWSWRFEDSGUQQ-LXFBAYGMSA-N 475.541 4.802 0 1 JJAF COc1cc2c3c(c1)O[C@@](C(=O)c1ccccc1Cl)(c1ccc(OC)c(OC)c1)[C@@H](C2)C3=O 587417956 FVXJAUOIWSVFRZ-QYBDOPJKSA-N 464.901 4.892 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(OC)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 587485641 JCJFEAYMLAVYKR-MHZLTWQESA-N 476.481 4.730 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)CC2=O 587493063 QEYIJPNXPZOOGE-QFIPXVFZSA-N 463.511 4.579 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1cccc2ncccc12 587578841 BHEXNWQUXVMEHN-YIXXDRMTSA-N 464.481 4.707 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802471 SHAQPGOOGCDLFE-FPTDNZKUSA-N 450.348 4.718 0 1 JJAF CCOC(=O)CCc1ccc(-c2ccc(Br)cc2)n1-c1c[nH]cc(Br)c1=O 587942396 XOQOHYQBMYTTAO-UHFFFAOYSA-N 494.183 4.853 0 1 JJAF COc1ccc(OC)c([C@@]2(CC(=O)C(F)(F)F)NC3(CC3)Cc3ccc(Br)cc32)c1 961321578 JXSCHZCBQSKRBN-NRFANRHFSA-N 484.312 4.910 0 1 JJAF COc1cc(OC)cc([C@@]2(CCCC(=O)O)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962714370 OLXWKSKGKKFNLP-CJAUYULYSA-N 459.583 4.705 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(Cl)c(F)c2)(c2ccccc2CN2CCC2)N1 962892493 FYTGRMPHHHTCMX-OZXSUGGESA-N 468.931 4.715 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1ncc(-c3cccnc3)o1)(C1CC1)N(C(=O)c1ccccc1N)CC2 963139826 LLNRPSHBZIOILC-GDLZYMKVSA-N 496.567 4.688 0 1 JJAF Oc1ccc2c(c1)[C@](c1cccc(I)c1)(c1cnc3ccccc3c1)NCC2 963339931 CTGJLHXZCYUMBJ-DEOSSOPVSA-N 478.333 4.983 0 1 JJAF COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)c1 1772590341 GTTVMVQTCYOHGG-OAQYLSRUSA-N 482.609 4.710 0 1 JJAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CC[C@@H](O)C2)cn1 1772651692 DSJVPSXPICFOTM-LJQANCHMSA-N 457.452 4.779 0 1 JJAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@](=O)CC(=O)OC(C)C)cc3)n(C)c2c1 1857591477 PPINYWZASDONAL-HEJPQYQCSA-N 475.010 4.690 0 1 JJAF Cc1ccc(S(=O)(=O)N2[C@H](c3ccc4c(c3)OCO4)CC=C(C(=O)O)[C@@H]2c2cccc(C)c2)cc1 1857592384 ZMIFENJOFKXGFC-OZXSUGGESA-N 491.565 4.920 0 1 JJAF CCC[C@H](C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857597900 QMYNFWNAWHISRX-IVZQSRNASA-N 491.009 4.658 0 1 JJAF CC(=O)c1c(OCCCN2CCN(c3ccccc3Br)CC2)ccc2c(C)cc(=O)oc12 1857757090 GCTKTFKNHOBZCQ-UHFFFAOYSA-N 499.405 4.658 0 1 JJAF C=CC1=C[C@H]2[C@@H]3[C@@]4(C(C)C)C(=O)[C@@]5(CC[C@H]6C(C)(C)CCC[C@@]67C[C@@]25[C@](OC[C@]3(C)O)(O7)C4=O)C1 2356345960 FOQBZJXMAZZAIA-XFAYCGLASA-N 480.645 4.772 0 1 JJAF C[C@@H](CCC(=O)NCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356755054 DRESLENCCSHVNH-ANDASHJDSA-N 497.720 4.681 0 1 JJAF COC(C)(C)[C@@H](O)CCC(C)=CCC[C@@]1(C)C=Cc2c(O)cc(COC(C)=O)c(C=O)c2O1 2356788301 CAUKGUYSIGEABV-OZXSUGGESA-N 460.567 4.725 0 1 JJAF CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 61930289 SEMSAWPZVOVTCG-UHFFFAOYSA-N 457.914 4.823 0 3 JJAF COc1ccccc1CN1CC(=O)N2C[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161284 GLEDHDPVTDUFAD-WVXBCFDCSA-N 479.580 4.717 0 1 JJAF biogenic CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)ccc1OC 4078377 OSWJDADSTQDARM-AZGAKELHSA-N 493.629 4.672 0 1 JJAF COc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@H](CCOc1ccccc1CC(=O)O)O2 12358479 DEULFYQMBVVJNA-DEOSSOPVSA-N 481.932 4.739 0 1 JJAF C/[S@](=N/CCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1 13782007 LIDKVULPNJVWON-PMERELPUSA-N 489.487 4.533 0 1 JJAF CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 15956368 XJIKKARQPRAJHY-HWRSSNJWSA-N 461.514 4.981 0 1 JJAF biogenic COC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(ccc3ccccc23)C(=O)[C@]12CCN=N2 28379410 KSEGDMUIFCTGKC-CIXCFARBSA-N 474.513 4.578 0 1 JJAF CC(C)N1CCC[C@@H](n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1 28862384 OAINFPLVHRTSJH-QGZVFWFLSA-N 462.413 4.677 0 1 JJAF CC(C)(C)OC(=O)N[C@]12CC[C@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 29129032 ONRLTJITOQYFJI-QOEFQVSFSA-N 483.055 4.521 0 1 JJAF COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc[nH]c1=O)CC2 43132640 AQTZHUHBIRXOHR-UHFFFAOYSA-N 487.600 4.694 0 1 JJAF Nc1cc(Oc2ccc(Nc3nccnc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1 49784424 VVZYPOSFUXOOGS-UHFFFAOYSA-N 452.396 4.659 0 1 JJAF COc1cc([C@H]2CC(c3cccc(NC(=O)OC(C)(C)C)c3)=NN2C(C)=O)cc(OC)c1OC 64373000 CBGBWTURNQOUEK-HXUWFJFHSA-N 469.538 4.757 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)NCC3CCCCC3)C2)cs1 82069424 XZCIXPCOCFRFPP-IBGZPJMESA-N 455.624 4.758 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OC)co2)cc1 82074576 YGCSFHDFUIWANJ-DEOSSOPVSA-N 480.561 4.789 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cccc(F)c1)CC2 95578531 AQRVGSVJYWDQKG-NRFANRHFSA-N 465.521 4.664 0 1 JJAF CN(C)c1ccc(-c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1 95597308 VBZBIECONMOPEN-UHFFFAOYSA-N 469.979 4.558 0 1 JJAF CCCc1nc(-c2ccc(OC)c(OC)c2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1 103291254 FFMBSDZNQJMRHK-UHFFFAOYSA-N 469.969 4.927 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3ccc(OC)cc3)[C@H](C(=O)OCC)C(O)=C2[C@H]1c1ccccn1 103351434 XDKINYMTSPGNTM-YGOYIFOWSA-N 490.556 4.644 0 1 JJAF COc1ccc(OC)c([C@H]2/C(=C(\O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)C(C)=Nc3nnnn32)c1 104060508 DNGPVTLFJMVZTI-BBMVIZMLSA-N 455.559 4.633 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)n1 142062756 RATFKZFHSUHIAF-NZQKXSOJSA-N 480.657 4.547 0 1 JJAF C[C@H]1CN(CCO)Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc21 144518904 NATOVXPHBATGAZ-CMKODMSKSA-N 471.609 4.781 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695890 IGGOEYVXTBAWRY-CLJLJLNGSA-N 475.541 4.860 0 1 JJAF O=c1nc(N2CCC(c3ccccc3)CC2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 220611819 MHCLZSDXIJLJQO-HSZRJFAPSA-N 480.616 4.533 0 1 JJAF C[C@@H](O)[C@H](Nc1ccc2ccccc2c1)C(=O)NCc1ccc(F)c(-c2ccc(C(F)(F)F)nc2)n1 261184164 WWKAVURXLJBXRH-CMJOXMDJSA-N 498.480 4.932 0 1 JJAF CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 299837478 OQDZSZKZKROAOU-UHFFFAOYSA-N 472.358 4.655 0 1 JJAF COc1cc(Nc2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC 299859229 FNLPTFNDASEHHQ-UHFFFAOYSA-N 450.474 4.568 0 1 JJAF O=C(O)/C=C/c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586881327 WJPUZDLKTPRNSK-LFYBBSHMSA-N 453.907 4.782 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)cc1 586943675 DOMIAACRSBKDDJ-UHFFFAOYSA-N 453.376 4.514 0 1 JJAF COc1cc(/C=C\c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1Br 586978209 ZBQWROWGTOTCGY-NTMALXAHSA-N 452.312 4.564 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334389 UNJPXISIQRQHLM-JYFHCDHNSA-N 482.891 4.961 0 1 JJAF COc1cc(OC)c([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587347561 FFAOJBNHTHNKCH-VPUSJEBWSA-N 496.487 4.676 0 1 JJAF CCOC(=O)CCCOc1cc(Br)ccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587414155 TXRQJAJKWCSKIC-HXOBKFHXSA-N 475.335 4.669 0 1 JJAF O=C(O)c1ccc([C@@]2(c3cccc(O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587606690 FIRZONKZHPWNLG-KCWPFWIISA-N 454.434 4.701 0 1 JJAF O=C(O)c1ccoc1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587614535 CESLRYNIACPMKR-WIOPSUGQSA-N 458.422 4.965 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(C(F)(F)F)cc12 587717010 WOGDLMQOUVWCRL-WVDJIFEKSA-N 485.275 4.803 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3[nH]cc(I)c3c2)N1 587735296 VOLMGBFDWKAVJB-ZKANADHPSA-N 486.126 4.693 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(OC)c2[nH]1 587786184 DHUGQQHGIVVOHC-UHFFFAOYSA-N 450.447 4.546 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587792665 BSHKHCRZPILRMU-IQMFZBJNSA-N 462.359 4.771 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1 587839419 GXVXCULVQOHBDK-QMHKHESXSA-N 495.458 4.951 0 1 JJAF Cc1ccccc1[C@@]1(/C=C2/SCC(=O)N2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587856453 ICYJNMGSJGOPJJ-SPNQERPFSA-N 461.400 4.721 0 1 JJAF CCOc1cccc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1OCc1cscn1 962621543 ABWUNJVHPRFDOM-OXJNMPFZSA-N 494.491 4.708 0 1 JJAF CC(C)(C)OC(=O)N1CCc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)cc21 962628786 HPXFYTRRRSSKJX-JXFKEZNVSA-N 478.467 4.571 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc31)N(C)[C@@H](C)C2 962634397 VMMVWDFHMPNKLX-DITPHDJLSA-N 494.632 4.986 0 1 JJAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962642247 OJMYFOXHMYNRMR-ATIYNZHBSA-N 456.590 4.687 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(CCC3(CCCC3)C[C@@H]1N)N2C(=O)OC(C)(C)C 962714504 WGFQBMSPOBMXJW-GCCWUPBUSA-N 472.601 4.744 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(CCC3(CCCC3)C[C@H]1N)N2C(=O)OC(C)(C)C 962714529 WGFQBMSPOBMXJW-ZFWHIUCFSA-N 472.601 4.744 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccccc2CN2CCSCC2)NCCc2c1sc(C)c2C 963005387 DWKDFVUKBBXHQS-VWLOTQADSA-N 458.693 4.646 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(Oc3cnccn3)c2)N1C(=O)c1ccccc1 963444505 GVRAGRBFOGZJEF-RPLLCQBOSA-N 490.519 4.991 0 1 JJAF Cc1cccc2c1[C@@]1(CCOC[C@H]1OCc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905667 ZLFLUYHWURADTD-MRJKTFCFSA-N 481.589 4.833 0 1 JJAF O=C(Oc1ccccc1)N1C[C@H]2C[C@@]34CC[C@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772626529 HZJINPRTUNCNCB-AWEIWBSVSA-N 470.613 4.970 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3n2)cc1Cl 1857604234 ZTKAEMULMVIKTK-UHFFFAOYSA-N 474.945 4.525 0 1 JJAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3ccsc23)cc1 1857647007 JTGCZLWYGNYLHY-UHFFFAOYSA-N 473.489 4.729 0 1 JJAF Oc1ccc([C@H](O)[C@@H]2c3cc(O)cc4c3[C@@H](c3cc(O)cc(O)c32)[C@H](c2ccc(O)cc2)O4)cc1 2356432207 SVANWPYLWKKZSK-VIJSPRBVSA-N 470.477 4.659 0 1 JJAF CCOc1ccc(-c2ccc(C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 602705 AQYSXARQCHHHLK-NRFANRHFSA-N 471.509 4.712 0 1 JJAF in-vivo CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NCCCN2CCCC2)cc1 4039833 GZYWMOKSTQSQRA-XTEPFMGCSA-N 470.617 4.600 0 1 JJAF O=S1(=O)c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 13560492 BYACGNJNGGJNNN-SXOMAYOGSA-N 495.597 4.611 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@H](C)[C@H]2OC(C)=O 15262547 GRHNKVUUWRVFMM-OSRJUQGESA-N 458.507 4.549 0 1 JJAF biogenic CO[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23360840 SPVLIWURVCWIKT-MUUNZHRXSA-N 480.599 4.946 0 1 JJAF Cn1c(Cc2nn(C)c(=O)c3ccccc23)ccc1SCC(=O)Nc1ccc(Cl)cc1Cl 26567007 YNCWENZCPKMGGL-UHFFFAOYSA-N 487.412 4.900 0 1 JJAF Cc1cc(NC(=O)COc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O 27204254 OZVIVMCNSAPOTE-UHFFFAOYSA-N 496.976 4.634 0 1 JJAF NCCCC[C@H](N)C(=O)N1Cc2ccccc2[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827036 DOUNIZVUDJWDSG-AHWVRZQESA-N 479.517 4.835 0 1 JJAF Cc1cccc(C)c1C(=O)N1CCC(N2CCC[C@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 40898294 SYUNJBJBUZVBCW-MHZLTWQESA-N 473.661 4.811 0 1 JJAF C[C@H](N[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@@H](O)c1ccc(O)cc1 58565940 PKWZGDXLAFMGMS-ZWTMZZJDSA-N 464.565 4.961 0 1 JJAF CCCCOCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081634 NZJSLBIPMPJZNK-JOCHJYFZSA-N 450.535 4.707 0 1 JJAF CCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1F 82150468 XBXDOVPXGZUWED-UHFFFAOYSA-N 466.557 4.509 0 1 JJAF O=C(c1ccoc1)N1CCN(c2cc(-c3cccs3)nc3cc(-c4ccccc4)nn23)CC1 95570134 FIFWMLPTKVBBLL-UHFFFAOYSA-N 455.543 4.680 0 1 JJAF OCCc1cn(C[C@H](OCc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2Cl)nn1 95574336 PMLMLKJPUFNYHV-IBGZPJMESA-N 476.282 4.976 0 1 JJAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(COCc3ccccc3)nc12 113275829 HGOKLMCRCFVGJF-UHFFFAOYSA-N 457.317 4.582 0 1 JJAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C(C)(C)C)c3)ccc2[nH]1 142836932 YNRXBBJAJQKKEA-MHZLTWQESA-N 470.529 4.893 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4C[C@H](c5cccc(O)c5C)O[C@@H]4CC(=O)[C@@]32C)C1 143718386 NRUXYXNJOQUZGB-QWERHGEFSA-N 468.590 4.555 0 1 JJAF O=C1O/C(=C\Cn2cc(Cc3ccccc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 169327682 NYTIVDJRJAXGFP-QQXSKIMKSA-N 479.536 4.955 0 1 JJAF CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2C)c1 169353448 RSAMYFUHJKFGCA-LJQANCHMSA-N 479.602 4.885 0 1 JJAF CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cc2ccc(OC)cc2nc1Cl)CCC3 169414416 FSILPJVBPCQGGQ-FQEVSTJZSA-N 465.937 4.724 0 1 JJAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccc(F)c(F)c3)n1)[C@@H](C)CN2 221652884 COZSBWPWXLSAPX-AWEZNQCLSA-N 468.508 4.616 0 1 JJAF CCCN(c1cc(/C=C\[C@H]2C[C@H]2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O 253802995 ATBRTKCWBKAENR-OOPOJTLGSA-N 494.661 4.998 0 1 JJAF CC(C)(O)[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@]3(C)C[C@@H](O)[C@@]23C[C@H]1OC3=O 257548481 TUGGKIJIUJBTCO-QPKXTNMWSA-N 488.709 4.706 0 1 JJAF endogenous,in-man CC(=O)O[C@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@@H](OC(=O)c3ccccc3)[C@]21C 299808394 IQXHMLGCACSFNA-XVKGIFQBSA-N 492.568 4.667 0 1 JJAF O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCCC4)C=C[C@@H]23)cc1 299838339 UPVLUCLFYXJYAO-SXOMAYOGSA-N 498.631 4.802 0 1 JJAF COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccc4ccccc34)C2)c1 473136314 PSLZAPBDBBDPPN-AREMUKBSSA-N 457.555 4.852 0 1 JJAF Cn1cc(-c2cnc3nc(OCc4cc(F)c(Oc5ccc(Cl)nc5)c(F)c4)ccn23)cn1 473155156 PNCOAVZSEXYDTN-UHFFFAOYSA-N 468.851 4.828 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C[C@H]2CCCC[C@@H]21 586962397 WXGRHZDHMLICCZ-XBFCOCLRSA-N 485.919 4.671 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(Cn4nc(C)c(Br)c4C)[nH]c3c2)cc1 586979313 WOTJUSPYBJCIPQ-UHFFFAOYSA-N 455.312 4.766 0 1 JJAF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587018770 ONHRQAFDMZVDSH-UHFFFAOYSA-N 467.403 4.967 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc(O)cc3Cl)nc1-2 587053433 CZOHRCGYGKGPMK-UHFFFAOYSA-N 486.898 4.512 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(CO)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056609 PRIKMSQVVXBTMR-HXUWFJFHSA-N 458.345 4.927 0 1 JJAF C[C@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)n1nc(C(F)F)c(Cl)c1C(F)F 587130594 WFZREKXCKYXOEJ-MRVPVSSYSA-N 469.830 4.957 0 1 JJAF O=S(=O)(c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1)C(F)(F)F 587183480 CWOXAOMJYWVIFF-QPJJXVBHSA-N 478.233 4.631 0 1 JJAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351535 MXADDODSDYTWDU-ZEQKJWHPSA-N 450.462 4.748 0 1 JJAF COc1cc2c3c(c1)O[C@@](CCCCC1OCCO1)([C@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437210 XTCVTJXGRPGEEG-LPOPLRKUSA-N 487.593 4.514 0 1 JJAF CC(C)(C)OC(=O)N1CC2(CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587590905 DBRNSOIGLMCDPB-HXUWFJFHSA-N 451.519 4.904 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587595729 RTLMJDSCLWHCRQ-OZXSUGGESA-N 464.470 4.521 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSc2ncc(CO)n2C)(c2ccc(F)cc2)N1 587729858 DTYPLEUNMHEVBC-XMHCIUCPSA-N 494.405 4.523 0 1 JJAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587761518 PNHDTNWAUPAZGU-MTILVRDISA-N 499.421 4.526 0 1 JJAF COC(=O)CCC[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587807672 LDUJLMQLOGLHDH-RCDICMHDSA-N 450.348 4.718 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846195 HDGXJWBSGKCXHQ-ODXCJYRJSA-N 454.361 4.907 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccnc2)(c2c(N)sc3c2CCC3)N1 587859070 VHNXZXRLVWCSEA-IPQOISQHSA-N 458.400 4.942 0 1 JJAF CCN1CCN(c2ccc3nc(-c4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)[nH]c3c2)CC1 653905251 VJEVXFRDUWTESU-UHFFFAOYSA-N 452.562 4.924 0 1 JJAF CCOC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@@]12N[C@@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962638813 NQVPGRIXQZSZDU-HOBQYKGVSA-N 477.479 4.526 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cccc(F)c2)(c2ccccc2CN2CCCCC2)N1 962907973 SYANYOCXYSPMMW-XTEPFMGCSA-N 462.540 4.842 0 1 JJAF COC(=O)[C@@H]1CCC[C@]2(CC1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963034014 YDKSUTJSDGLSHW-NZBDPPQNSA-N 494.975 4.922 0 1 JJAF Cc1ccnc2c1CCN[C@@]2(c1ccc(Br)cc1)c1cccc(CN2CC=CC2)c1 963068468 LLXOHRHSFQPSKB-SANMLTNESA-N 460.419 4.962 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963202375 YZNMITMGOOKBCD-VGSWGCGISA-N 469.887 4.935 0 1 JJAF CCn1cc(-c2nn(-c3ccccc3F)cc2[C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cn1 963606556 IFTACWHJMJUANO-QMTYFTJSSA-N 461.541 4.536 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccncc1)C3 1772623875 CCWKZCSYTRMKET-HXUWFJFHSA-N 482.609 4.710 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)Cn3cccn3)c12 1772642497 ZDRXRWDCTQCSFC-INIZCTEOSA-N 468.558 4.844 0 1 JJAF NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(C(=S)Nc1ccccc1)C2 1857565120 SHFXKWVEEGYVSE-UHFFFAOYSA-N 471.007 4.508 0 1 JJAF COc1ccc2c(c1)CCCCc1c(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)noc1-2 1857617037 MJEBYMVPPQDKFZ-UHFFFAOYSA-N 464.566 4.795 0 1 JJAF Cc1ccc(NC(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)c(C)c1 2911671 PDYXKVFRXISDCT-UHFFFAOYSA-N 458.591 4.590 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1cccc(C(F)(F)F)c1)C(C)=O)CC(C)(C)O2 776074 KZNLOUPFUZHWRA-IFMALSPDSA-N 492.538 4.857 0 1 JJAF COCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccccc1OC 2484587 QHIJZVVYLRXOHS-UHFFFAOYSA-N 488.540 4.981 0 1 JJAF COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](Nc3ccc(O)cc3)[C@H]3COC(=O)N32)cc(OC)c1O 13652055 GEOBICIIDCDKNG-HFRGRHLUSA-N 487.512 4.673 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1CCc1ccc(F)cc1 15955989 GTFMODHRJVKFKH-SHQCIBLASA-N 487.962 4.888 0 1 JJAF biogenic CCOC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(OC)cc4)N3C2=O)cc1 15968954 OWALLAKTVKLGOU-AOYPEHQESA-N 495.535 4.836 0 1 JJAF biogenic COc1c(Cl)ccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 26471782 LMKRDXQQPXNZSD-OTGIWPJISA-N 488.072 4.889 0 1 JJAF CNC(=O)/C(=C\c1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 27302842 SOZMHURXURJVBZ-CJLVFECKSA-N 454.482 4.759 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)c2cccc(-c3nnn[nH]3)c2)cc1 28372495 BXXDMDBGBDJJIR-WMPKNSHKSA-N 494.599 4.838 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccccc2C(F)(F)F)nc2sccn12 29132803 HPLQRALNMBFLCZ-UHFFFAOYSA-N 491.491 4.662 0 1 JJAF O=C1O[C@@H](COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 38401913 DDIJQXQEXWWXTD-HXUWFJFHSA-N 467.472 4.646 0 1 JJAF O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2 40900035 PAUCBEYUHQSRSV-UHFFFAOYSA-N 487.475 4.730 0 1 JJAF CCCCOc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)NC3=O)c2c1 40918030 VHRBBFRJMSFZCJ-UHFFFAOYSA-N 469.335 4.785 0 1 JJAF COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCOc3ccccc3)n2)cc1 45302041 ASURPOSFLMZQRD-SANMLTNESA-N 497.599 4.946 0 1 JJAF CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1 58598725 PBUJJYXSAFWNJJ-CYBMUJFWSA-N 480.911 4.796 0 1 JJAF COC(=O)N1CCC([C@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 59068172 WLWPJGTZCVDLGP-ISKFKSNPSA-N 455.562 4.965 0 1 JJAF CNCCN(C)[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099862 XZHCBQICMMDNGV-NRFANRHFSA-N 461.606 4.966 0 1 JJAF COc1ccc(C(=O)c2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O 68246019 IIXKAEWEDOHWGG-UHFFFAOYSA-N 450.491 4.792 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl 95581810 JUCACKLNHTWUCA-UHFFFAOYSA-N 494.335 4.916 0 1 JJAF C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 100617051 SSDFTYWIYVWCIE-WGSAOQKQSA-N 454.534 4.654 0 1 JJAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1 114348551 RFRCSMPUQCLUQP-CYBMUJFWSA-N 480.450 4.568 0 1 JJAF C[C@H](CC[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 138566459 DDUGSCXKUOFBQJ-JIROKEHASA-N 450.704 4.915 0 1 JJAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C(C)(C)C)c3)ccc2[nH]1 142837125 YNRXBBJAJQKKEA-HHHXNRCGSA-N 470.529 4.893 0 1 JJAF CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1 199839855 ARNFDJOJIHPQHU-UHFFFAOYSA-N 459.575 4.835 0 1 JJAF C[C@H](Nc1ncnc(N)c1C#CC1CC1)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 209612426 CEZYVMAMKDYYLX-ZDUSSCGKSA-N 492.917 4.624 0 1 JJAF 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BDNPIDLUYYORAA-UHFFFAOYSA-N 498.402 4.982 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586945581 JGGBSBYQJOYJDN-ZDUSSCGKSA-N 473.904 4.668 0 1 JJAF Cc1cc(Cl)cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 586978456 SMINGJBHMSEMPE-LBPRGKRZSA-N 459.569 4.998 0 1 JJAF Oc1c(Br)ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12 587001179 UFZJDRRWEDHHCI-DAFODLJHSA-N 452.102 4.735 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120508 MILAOFXTUUMMHP-UHFFFAOYSA-N 457.128 4.540 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587129921 OIJKUKFGTQMLEY-UHFFFAOYSA-N 464.881 4.723 0 1 JJAF O=C1CCc2cc3nc([C@H](CC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)[nH]c3cc2N1 587203436 PRMBPWADOKLJDB-DEOSSOPVSA-N 498.539 4.549 0 1 JJAF Cc1nn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1Br 587324516 ZVICDVXTRXODKQ-UGKGYDQZSA-N 459.315 4.925 0 1 JJAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587338254 NORFDLOMFQBRQY-UFHPHHKVSA-N 485.515 4.568 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1cccc(Br)c1 587539055 HJLKGPMVAQBXHM-GBXCKJPGSA-N 492.329 4.921 0 1 JJAF O=C(N[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCc1ccccc1 587575495 CGXQLILKWLNHBM-HEXNQTKTSA-N 459.498 4.962 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1 587616636 LLXOSPMQPZVYAE-RNCAPKPVSA-N 482.444 4.520 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587711953 YURNXUAIPXGGAT-GIPWTMENSA-N 484.291 4.716 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N1 587756191 QIORCTZXPVKQAI-DAESXHAQSA-N 478.406 4.942 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587757187 GFAXISMVQJIGGU-LHSJRXKWSA-N 479.394 4.590 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 587758349 CUKOVSJVCHIEME-ROYPQONJSA-N 471.370 4.947 0 1 JJAF Cc1ccc([C@@]2(C(C)(C)N3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587769608 YLLUFUFXJSZADB-BXKMTCNYSA-N 461.419 4.785 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CC(=O)O)cc12 587827296 KHTJWQCPNYPSNB-YMXBGEKHSA-N 480.333 4.586 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587858816 UPZFIHQTKKGYMA-CFMSYZGJSA-N 453.377 4.523 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccc(Cl)cc2C)n1 587868907 VSUPGIIRBGQGQM-UHFFFAOYSA-N 491.857 4.856 0 1 JJAF Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)c2cccc(C(F)(F)F)c2)cc1 653848797 UHKZIAKQZPIMKJ-UHFFFAOYSA-N 492.475 4.546 0 1 JJAF COC(=O)c1cccc(OCCOc2ccc([C@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2)c1 962631952 OFJOVIBSTMGRRY-VKGTZQKMSA-N 491.584 4.914 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccccc2C(F)(F)F)([C@H]2CC[C@H](C(=O)O)CC2)N1 962901745 RXESJONJDTUGKM-GMPHNAOGSA-N 465.443 4.578 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963175097 GTFLVLPKTCKSCW-XXBNENTESA-N 492.881 4.627 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1ccnc(Cl)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780323 XQAUEXJODKEEJJ-MHZLTWQESA-N 489.959 4.765 0 1 JJAF OCc1nsc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)n1 1772623824 ZOEWLHQWLATJPA-UHFFFAOYSA-N 489.445 4.607 0 1 JJAF CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1O)CC2)[C@H]1CCOC1 1772635130 RSWZEDXOZHLOGZ-LHSJRXKWSA-N 465.377 4.633 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl 1857580579 LLDZQCWVZOBNGL-HNNXBMFYSA-N 472.973 4.775 0 1 JJAF CC(C)S(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1 1857654002 DJOUCAYRJAIUCQ-UHFFFAOYSA-N 467.610 4.533 0 1 JJAF COc1cccc2c1[C@@H](Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2 1857770710 GXHWXOVAFMKAQV-MRXNPFEDSA-N 454.456 4.878 0 1 JJAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2356562784 DDDUJNASCQCTDS-PCFLOSMMSA-N 463.574 4.763 0 1 JJAF CCc1nc2c(OC[C@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1ccccc1F 61908529 VNJPWPKTMBSTPY-QGZVFWFLSA-N 461.493 4.531 0 3 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCCCC1)O2 763159 GHJFXQPVFCMSHA-ISKFKSNPSA-N 477.605 4.703 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c(OC)c1 4080672 NZUURZGVNVKSGX-ISCRSJHHSA-N 491.563 4.878 0 1 JJAF COc1ccc(OC)c(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1 8603664 VLBWLYHNBNYNPU-UHFFFAOYSA-N 473.573 4.938 0 1 JJAF CN1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O 13452509 NPXVUDZHAJFOPS-UHFFFAOYSA-N 454.977 4.970 0 1 JJAF CC(C)N(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12 13737883 HEAHUWCNJIVAHV-UHFFFAOYSA-N 450.514 4.838 0 1 JJAF COC(=O)CCC/C=C(/c1ccc(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 13836079 VLFBJAMHQKHBAK-IUXPMGMMSA-N 490.936 4.705 0 1 JJAF CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O 36243017 QTQCFDBJFMITBE-NHCUHLMSSA-N 458.505 4.595 0 1 JJAF O=C(c1csc(-c2cccs2)n1)N1CCN2C(=O)c3ccncc3[C@@]12c1ccc(Cl)cc1 38361881 LGMFTNMCSDUPMN-HSZRJFAPSA-N 478.986 4.733 0 1 JJAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)oc3c2=O)ccc1OCCN1CCCC1 40567731 VAUOWVXUINJCEI-UHFFFAOYSA-N 465.937 4.782 0 1 JJAF CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc(-c4cn[nH]c4)cc3)c3ccccc23)n1 40878203 QISYHKKQSCHVFV-UHFFFAOYSA-N 471.521 4.549 0 1 JJAF COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC 49066783 CSIZOJIMVWNMST-UHFFFAOYSA-N 489.547 4.961 0 1 JJAF C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 72179167 UCSXQNBSRWPHBI-WMLDXEAASA-N 493.732 4.835 0 1 JJAF O=c1cc(-c2nnc(/C=C/c3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)cc[nH]1 95581198 RFVXAPQASMCCHK-MDZDMXLPSA-N 460.856 4.636 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95874807 YTDDESHVJSQIPW-NSVAZKTRSA-N 489.591 4.958 0 1 JJAF O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1)[C@@H]1CCc2ccccc2C1 100916076 AYQQLDSQIWJEDR-UMTXDNHDSA-N 490.669 4.846 0 1 JJAF COC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1 207594020 AAOIMAQOGVHHKE-UHFFFAOYSA-N 498.514 4.638 0 1 JJAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccc4ccccc34)C2)cc1 473112828 DLFXYHXMQWTTSB-AREMUKBSSA-N 457.555 4.852 0 1 JJAF O=S(=O)(N[C@H]1CCOC2(C1)c1ccccc1CCc1ccccc12)c1ccc(Cl)cc1 473136926 VEJXBRODFNYDHI-NRFANRHFSA-N 453.991 4.840 0 1 JJAF O=C(c1ccccc1)c1ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2c1 586955387 PTTBRUMZFYJYLL-UHFFFAOYSA-N 451.935 4.509 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1 587017645 OJEADWCKUSMVHJ-UHFFFAOYSA-N 466.544 4.680 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(/C=C/c5ccsc5)[nH]c4c3)cc2)CC1 587025100 GPPSOCUIPJPNBQ-RUDMXATFSA-N 471.630 4.837 0 1 JJAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2c(I)cnc(Cl)c2[nH]1 587109388 ODXXPAFVWCNFQF-UHFFFAOYSA-N 467.572 4.600 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(CN5CCOCC5)cc4[nH]3)nc2n1 587115255 PSOSRYUNYJQYKM-UHFFFAOYSA-N 490.555 4.861 0 1 JJAF COc1ccc(Cl)c(-c2ccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc2F)c1 587143209 MDEPWSMOAIXGQR-UHFFFAOYSA-N 459.930 4.948 0 1 JJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 587200744 MRLDWKGQJTVCLF-UHFFFAOYSA-N 450.724 4.891 0 1 JJAF O=C(O)CCC[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356617 KMOAUBOPVLBKQB-XNMGPUDCSA-N 478.472 4.812 0 1 JJAF CCOC(=O)c1ccc(COc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587442087 IJSNQTUQKTUYEJ-JIPXPUAJSA-N 474.509 4.948 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(c4ccc(OC)c(OC)c4)=C(C)Oc4cc(O)ccc41)[C@@H](C2)C3=O 587454756 XHLABZMCVCWWGX-MMTVBGGISA-N 472.493 4.885 0 1 JJAF CCOc1ccc(NCC(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1 587667324 JHIYFQCFWMYPFM-UHFFFAOYSA-N 486.572 4.766 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587700656 ZTFLWLKYAPSUPG-CFMSYZGJSA-N 489.168 4.805 0 1 JJAF CC(=O)N1CCC([C@@]2(c3ccc(F)cc3F)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587725905 SSKRJNODJZPGEH-NPMABZOXSA-N 481.356 4.903 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587764097 CCBRQYQEBHCXOO-WIRVKHDMSA-N 458.375 4.533 0 1 JJAF COCOc1ccc([C@]2(c3ccccn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587770063 HWCLGDMGDHCLMH-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(OC(F)(F)F)cc1 653916408 UREFSRQYAGNXAR-WREZULKGSA-N 491.598 4.990 0 1 JJAF C[C@]1(c2cc(Br)c(O)c(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963239416 WQEMMFZCZPHSPV-FXAWDEMLSA-N 481.268 4.584 0 1 JJAF Cc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2ccc(F)cc2F)C4)c1 1857588261 VPWMNSXABBKDCN-UHFFFAOYSA-N 472.542 4.769 0 1 JJAF Cc1noc(C)c1-c1ccc2nc(N(C)CCN(C)C)[nH]c(=NCc3cccc(Cl)c3)c2c1 1857769677 CPQZWBWDXGADIP-UHFFFAOYSA-N 465.001 4.587 0 1 JJAF CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(C)c(C)c3)c(=O)c2c1 1857769904 VPTFQEJKVBVFTQ-FMIVXFBMSA-N 462.546 4.560 0 1 JJAF CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@H](C)C2 2356477527 YWWMZTMLSGNGCL-ZCCHDVMBSA-N 484.545 4.841 0 1 JJAF CC(=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)[C@@H](C)CO 2356581693 GEUZMMXOSWUBAU-TZYSIBGPSA-N 462.715 4.795 0 1 JJAF CCCCC[C@H](OC(C)=O)[C@@H](C=C[C@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 2356639751 BZLLAPVFQSKIRC-KMDXXIMOSA-N 470.603 4.822 0 1 JJAF CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO 13656966 JDWCBHXJTUFEHW-CUMRGQLISA-N 491.613 4.843 0 3 JJAF O=C(N[C@H]1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1cccc(C(F)(F)F)c1 199410743 AGQKJEQKWXOACP-SFHVURJKSA-N 474.401 4.915 0 3 JJAF CN(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OCc1ccccc1 1614227 FHQZUBIFNAGWQL-UHFFFAOYSA-N 457.118 4.629 0 1 JJAF C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](O)c1ccc(Cl)c(Cl)c1 13520454 MDNYRQJCZQDXBV-KVFOXVCZSA-N 496.394 4.619 0 1 JJAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)O 13746429 OWUNJYUFYHHJRN-JOCHJYFZSA-N 478.459 4.986 0 1 JJAF Cc1c(C)c2ccc(OC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2oc1=O 16042793 OIYYQPGDTBTMJX-XMMPIXPASA-N 471.509 4.853 0 1 JJAF biogenic COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](O[C@@H](O)CC(=O)c4ccccc4)O3)c(Cl)c2c1 26167352 UOPFTUSLGVMEDZ-YPAWHYETSA-N 479.920 4.574 0 1 JJAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3(C)CC3)C2=O)c1 27619066 WHKQPLUIELMQML-SANMLTNESA-N 480.568 4.696 0 1 JJAF CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@H]1CCN(C)C[C@@H]21 33972864 CVDXFPBVOIERBH-DQEYMECFSA-N 477.649 4.992 0 1 JJAF investigational CCCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1 40394291 XIRBBABZYUQIMH-QFIPXVFZSA-N 461.614 4.529 0 1 JJAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3cc(F)cc(F)c3)c2N2C[C@@H](C(C)C)N=C12 71332151 CVQVKCWKJCVZGD-FQEVSTJZSA-N 467.495 4.692 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccccc2OC(F)(F)F)cc1 72176646 VYJNFBDEFSXFQX-SFHVURJKSA-N 494.495 4.585 0 1 JJAF Fc1ccccc1CCNc1ncnc2c1nc(-c1ccsc1)n2CCN1CCCCC1 82180766 IRCHLLSICSCDKD-UHFFFAOYSA-N 450.587 4.834 0 1 JJAF CSCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C 82220229 FZQNWORZZNZSSY-XZOQPEGZSA-N 499.677 4.699 0 1 JJAF Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cc(CO)ccc21 84706742 ZRYHHBOQEQWGCT-UHFFFAOYSA-N 452.432 4.969 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cccnn2)cc1Cl 95584927 QUSWQYBMXIKGOH-UHFFFAOYSA-N 476.345 4.777 0 1 JJAF COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 96913700 GUYOKNBONQDXMG-UHFFFAOYSA-N 451.546 4.516 0 1 JJAF O=C1[C@H]([C@H](O)c2ccc3c(c2)OCCO3)CCCN1CC=C(c1ccccc1)c1ccccc1 103280834 NPSJCHIANUEBJZ-LBNVMWSVSA-N 455.554 4.862 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@H]1c1ccccn1)CC2 144904643 DXHJJNHYCKRHJZ-YADHBBJMSA-N 474.532 4.602 0 1 JJAF Cc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@@]1(C)[C@@H]2CC[C@@H]4C(=C[C@@]2(O)C[C@@H]31)C=CC(=O)OC4(C)C 149505904 DMOCICSLTAAKOU-VBLYNVHQSA-N 490.596 4.916 0 1 JJAF CSc1sc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919600 CEACMLJPLQHWFL-UHFFFAOYSA-N 486.084 4.681 0 1 JJAF CN(C)/C=C1\C[C@@H](NC(=O)OC(C)(C)C)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586987646 PNOYVQDKJWCDPA-UTZKEFOASA-N 471.557 4.894 0 1 JJAF O=c1cccc(-c2nc3c(O)c(Br)ccc3[nH]2)n1CCOc1ccccc1Cl 587064462 TUFFSZJLLMYZCY-UHFFFAOYSA-N 460.715 4.592 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1 587092098 MFXWCAFPINXDKU-UHFFFAOYSA-N 466.441 4.522 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(OC(F)(F)F)c5[nH]4)nc3n2)cn1 587128383 MJLZFYGQKKHISW-UHFFFAOYSA-N 492.412 4.505 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340598 IAYXREHMSJEDSN-SHQCIBLASA-N 472.472 4.673 0 1 JJAF CCc1ccc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587343906 KZGLHLIWKJRUTQ-IXCJQBJRSA-N 461.533 4.680 0 1 JJAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4c(oc5ccccc54)c(-c4cccc(OC)c4)c3C[C@H]2CN1 587363660 SDNBPCPMLLMJCD-BSRJHKFKSA-N 456.542 4.913 0 1 JJAF COC(=O)c1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Br 587537885 BPKDZEXZDXZSMR-XXBNENTESA-N 469.287 4.818 0 1 JJAF COc1ccc(Cl)cc1NC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543498 CBKZYJJSOTZCBY-QPPBQGQZSA-N 453.878 4.803 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cn(C)c4ccccc34)c(=O)c3ccccc23)c(O)c1 587667955 WTHFUCOYXANOET-UHFFFAOYSA-N 466.541 4.796 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OC(C)=O 587679793 SHNKVQHMYWCLBZ-DYBLOJMWSA-N 487.163 4.908 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(I)ccnc2Cl)N1 587739222 UMXUXCZPZJZNQA-UOWDBTKRSA-N 481.534 4.865 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587740839 FSOLRQJHUOKYQD-XUSGNXJCSA-N 450.352 4.550 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cnc(N)c(C(=O)O)c3)cc2)N1 587745592 JXLJXBWJPZAELQ-BIBXISHDSA-N 456.315 4.554 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)no1 587746235 ZDRBMKSOFOUHKT-AMXDTQDGSA-N 458.331 4.935 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cccc(C(=O)O)c12 587830015 ZVPZZENLWSHWTN-OIRASMEMSA-N 466.306 4.657 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)N1 587839763 IJVVLMXFHXHBKY-MCMMXHMISA-N 493.398 4.722 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(OC)c(OC)cc1OC 587859529 YHXVOWIFLVMCCN-UHFFFAOYSA-N 451.306 4.970 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(Cn2cc(Cl)cn2)o1 587860718 FLKPLYCXCMYFDH-UHFFFAOYSA-N 450.804 4.757 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC(=O)Nc1ccccc1Cl 587868411 MTPVYRXDBNVJJN-UHFFFAOYSA-N 452.820 4.685 0 1 JJAF COC(=O)c1cccc(OCCOc2ccc([C@H]3c4cc(OC)c(OC)cc4C[C@@H](C)N3C)cc2)c1 962631945 OFJOVIBSTMGRRY-GDJIYFAZSA-N 491.584 4.914 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)N1 962634870 MQELSCVRELEWIQ-FGZHOGPDSA-N 461.411 4.992 0 1 JJAF COc1cc2c(cc1OC)[C@@](CCCN(C)C)(Cc1ccccc1)N(C(=O)c1ccccc1N)CC2 963157451 QQPAYWBZFBLLIK-SSEXGKCCSA-N 487.644 4.764 0 1 JJAF CC(C)(C)S(=O)(=O)c1ccccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172547 DBTJWIUZEOBXIU-KBXCAEBGSA-N 475.916 4.619 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2nc3ccc(Br)cc3o2)N1 963181833 RKCBCKHMLPADGP-NHYWBVRUSA-N 475.648 4.951 0 1 JJAF O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1 1772584224 AELYPESLFOQFTR-UHFFFAOYSA-N 499.080 4.501 0 1 JJAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)C(F)F)cc3)cnc2N2CC[C@@H](O)C2)cn1 1772619813 FGYXZYOKHSKSTF-GOSISDBHSA-N 490.457 4.512 0 1 JJAF Cc1ccccc1C(=O)N[C@@H]1C(=O)Nc2c(c(C)nn2-c2ccccc2)[C@@H]1c1ccc(F)cc1 1857599257 NYAODAFNQHINEJ-ZEQRLZLVSA-N 454.505 4.511 0 1 JJAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1 1857755824 LKTIYAIHBCHWTG-UHFFFAOYSA-N 491.479 4.868 0 1 JJAF CCCCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911581390 VXISVFHPPXCIDL-HXUWFJFHSA-N 484.021 4.974 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]23C)[C@H]2C[C@@H]3OC(=O)C[C@]31O2 2356801098 RIIXSIISENQWME-IBKQTLJFSA-N 488.621 4.505 0 1 JJAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)C(=O)OC2 2356864779 VZJCTOKVNRVWQZ-FSTMGOICSA-N 460.567 4.745 0 1 JJAF CNc1ccccc1COc1ccc(CC[C@@H](CC=C[C@H](O)c2ccc(O)cc2)S(=O)(=O)O)cc1 2356872987 ZCMJRHFYPHXCTJ-VPUSJEBWSA-N 497.613 4.882 0 1 JJAF CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1 20104077 JHZMJULKFKFIMK-UHFFFAOYSA-N 472.980 4.672 0 3 JJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc3c(c2)OCO3)=N[C@H]1c1ccccc1 36379129 RVZDVFYBKUKFPG-SANMLTNESA-N 469.541 4.565 0 3 JJAF COC(=O)C1=Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(c23)[C@@H](C=C(C)C)N1C(C)=O 5811059 FUHVOEYHNHOQIJ-HSZRJFAPSA-N 478.570 4.570 0 1 JJAF Cc1ccc(-n2ncc(C(=O)NCc3ccco3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 8597554 YFIHIRAGEMCKFS-UHFFFAOYSA-N 464.566 4.818 0 1 JJAF Cc1ccc2[nH]c(SCC(=O)N3CCC4(CC3)C[C@H]4C(=O)Nc3ccc(F)c(F)c3)nc2c1 11881647 IWPVEFPVFALIIX-INIZCTEOSA-N 470.545 4.509 0 1 JJAF COc1cc([C@H]2COc3cc4c(cc3[C@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 13378539 CMIPGPXJTWZURY-JIPXPUAJSA-N 462.498 4.661 0 1 JJAF biogenic COc1cc(C(=O)O)ccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)n1 13452808 SAVKWUIKTGHPEM-UKTHLTGXSA-N 463.497 4.814 0 1 JJAF O=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN[C@H]1c1c[nH]c2cc(Br)ccc12 15266888 WQWGKDGEXNWWHH-OALUTQOASA-N 488.183 4.676 0 1 JJAF biogenic Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1 28373182 XECAIYOLUPUKEJ-JOCHJYFZSA-N 470.525 4.542 0 1 JJAF CN1CCN([C@@H](CN2CCN(CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 28646131 CMZHFIZOBLMUAU-PMERELPUSA-N 474.668 4.518 0 1 JJAF COC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1 28822950 QNBATKVAWDUJBE-UHFFFAOYSA-N 479.580 4.940 0 1 JJAF Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1 40864925 GPJJUWALCWFLAW-KRWDZBQOSA-N 483.640 4.983 0 1 JJAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC 42890578 YBDCCURZNSZBBO-UHFFFAOYSA-N 453.631 4.846 0 1 JJAF O=C(Nc1ccc(I)cc1)N1CCc2sccc2[C@@H]1CN1CCCCC1 45168196 GBTSRJHNYQGDIK-SFHVURJKSA-N 481.403 4.970 0 1 JJAF COc1cc2ncn(-c3sc(C(N)=O)cc3OCc3ccccc3C(F)(F)F)c2cc1OC 45245936 HFUHLRYQVIPDCP-UHFFFAOYSA-N 477.464 4.801 0 1 JJAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(Cl)cc1 49033136 ULALCBUGNVGAOF-RDGATRHJSA-N 451.014 4.884 0 1 JJAF CN(C[C@@H](O)COc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 64548770 PMBFTRPHHHPRES-JOCHJYFZSA-N 474.630 4.699 0 1 JJAF Cc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1 66157313 GHZVFAUREWYOIR-UHFFFAOYSA-N 451.592 4.964 0 1 JJAF COc1ccccc1N1CCN(C[C@H](F)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 71296232 QULJKIQETSQZKV-XMMPIXPASA-N 473.592 4.547 0 1 JJAF COCC(C)(C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71331109 SHTYDTYFAPHKKU-SFHVURJKSA-N 478.545 4.846 0 1 JJAF CCCCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82071571 RWMZEIOVWZMLGS-JOCHJYFZSA-N 451.592 4.598 0 1 JJAF CCCCNC(=O)c1cnc(NCC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143160 CAVIWGPKIXCHOP-UHFFFAOYSA-N 456.587 4.692 0 1 JJAF COc1cc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2CCN2CCCCC2)ccc1O 82184815 GVEPCLUCXREPFX-UHFFFAOYSA-N 493.011 4.959 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)cc1 82196722 FOCVWNIBWOEJNU-UHFFFAOYSA-N 482.519 4.669 0 1 JJAF O=C(O)c1cc(=O)c2cc(Br)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1 96271887 SARVDTIHXSLJDV-UHFFFAOYSA-N 457.063 4.813 0 1 JJAF CCCC(=O)NCCNC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 103185265 AMTCNOFQGKWKPL-UHFFFAOYSA-N 463.622 4.934 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3C)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821580 JRGYGHIKWBYTFJ-AWEZNQCLSA-N 463.365 4.707 0 1 JJAF CC(=O)O[C@@H]1[C@H](C)O[C@@H](Oc2c(O)c(C)c3c4c2[C@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)[C@@H](O)[C@@H]1O 140369490 NCLOUSJJVQDYSE-LKYCALBWSA-N 488.621 4.548 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(Br)c2)[C@]12C(=O)Nc1ccccc12 140681584 DLCGXEAUBCDGKR-SLSDLSHTSA-N 493.357 4.764 0 1 JJAF COc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)C[C@H]1CCOc3ccccc31)CC2 143990073 IFYPQQNOJNCNDV-LJQANCHMSA-N 489.543 4.970 0 1 JJAF COc1ccc([C@]2(c3cccc(NC(=O)c4ncc(Cl)cc4Cl)c3)CSC(N)=N2)cc1 147045540 GMISMHJPBMSIFP-QFIPXVFZSA-N 473.385 4.954 0 1 JJAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N(C)C)c1 169695517 JVCDTEMQGMMZLQ-DNQXCXABSA-N 476.598 4.988 0 1 JJAF CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccc(F)cc4n3)CC2)cc1F 169701451 DLYLBQBKLQHKEF-UHFFFAOYSA-N 459.500 4.714 0 1 JJAF O[C@@](Cn1cnnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(Br)ccc2n1 169709974 ZMHFHDVAVPEGFF-IBGZPJMESA-N 481.247 4.547 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5ncc6c(F)cccc65)C4)cc23)ccn1 200842780 KAWSZPINCFGUGI-MMTVBGGISA-N 498.562 4.526 0 1 JJAF Cc1cc(CN(C2CCC2)[C@@H](CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O 225151901 AJOMCHZZJNMEHT-QHCPKHFHSA-N 499.007 4.747 0 1 JJAF Cc1nc2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2cc1Br 586959914 LSBMYOFDVOAGCJ-ZMYBRWDISA-N 475.412 4.723 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 586998195 ZHFDAMCNJMLEMO-OXQOHEQNSA-N 488.386 4.728 0 1 JJAF Clc1c(-c2nc3c(Br)cnc(Br)c3[nH]2)ccnc1Br 587005246 DWZNPKXPJJUAET-UHFFFAOYSA-N 467.346 4.961 0 1 JJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc(-n5cccn5)c(F)cc4[nH]3)o2)c1 587157993 SKJOORFFEHYFFJ-UHFFFAOYSA-N 471.265 4.625 0 1 JJAF COc1cc2c3c(c1)O[C@](CP(=O)(OC)OC)([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C2)C3=O 587451453 YBVSGRVCVRHELB-YFBXQHAESA-N 497.525 4.607 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OC(C)=O 587540266 MEXVUQISYWCNMO-KNQAVFIVSA-N 485.286 4.792 0 1 JJAF CCOc1ccc(-c2nn(C(=O)C(=O)Nc3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1OCC 587670607 GBZWCHXBPSXTQH-UHFFFAOYSA-N 485.540 4.757 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OC 587681075 WCZJYNPJWDZNFJ-HUTHGQBESA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(F)c2I)N1 587739774 VVDOYJGMYOWJHM-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF Cc1ccccc1[C@]1(/C=C2/SCC(=O)N2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587857617 LPARWOJHVGSJKM-GOHWXIGGSA-N 461.400 4.721 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)nnc1-c1cccnc1 653730566 UFUQIVBOXLXINJ-GHTZIAJQSA-N 488.583 4.589 0 1 JJAF CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(Cl)c4ccccc34)cc12 653899244 AXELJWKZHYBLIR-UHFFFAOYSA-N 471.026 4.658 0 1 JJAF C[C@@]1(c2cn(Cc3ccc(Cl)cc3)nn2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962627872 ICFVILLPRZNGPR-NAKRPHOHSA-N 470.020 4.990 0 1 JJAF COc1cccc(C2=C[C@@]3(NCCc4cnc5c(OC)cccc5c43)c3ccccc3O2)c1N 963058027 QCVNXUYMSUEURK-MUUNZHRXSA-N 451.526 4.657 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2nc3ccc(Br)cc3[nH]2)N1 963174088 GEYPUEGEVAYELG-DOMZBBRYSA-N 474.664 4.686 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21c2ccccc2-c2cc(Br)c(N)cc21 963613245 UTDYSCAHQBGMTA-YEBMWUKDSA-N 451.364 4.855 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)C[C@@H](NC[C@H]1CCOC1)CC3 1772593996 AFXZIXAEVGVTAE-OFNKIYASSA-N 471.626 4.657 0 1 JJAF Cc1ncc(C(=O)Nc2cccc3c2CC[C@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCC2)cc1F 1857577055 GDERGGIXJQCWEP-YZIHRLCOSA-N 476.596 4.634 0 1 JJAF O=C(c1cn(-c2ccc(Br)cc2)nn1)c1c(-c2ccccc2)nc2sccn12 1857577319 RRWLKUQQUUPMJM-UHFFFAOYSA-N 450.321 4.637 0 1 JJAF CC(=O)N(Cc1cccc(F)c1F)Cc1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12 1857635620 WEAIPJYJWMJWSG-UHFFFAOYSA-N 472.488 4.844 0 1 JJAF COC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 1857651113 TWJZBTFMFKVKGM-UHFFFAOYSA-N 483.359 4.678 0 1 JJAF C[C@H](CCC(=O)Nc1ncc[nH]1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356755049 DBBSZWPOVOCBJB-KBJMRBNBSA-N 457.659 4.755 0 1 JJAF C[C@@]12C(=O)N(CCc3c[nH]c4ccccc34)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 36389048 IMWCKNUUGSQACZ-CSLKCKJJSA-N 491.591 4.687 0 3 JJAF C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)NC1CCCCC1 61942295 NTFQQYLWQJFMOX-UFZSTKPESA-N 475.633 4.523 0 3 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccnc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 72134112 FPQHGWFKICJZHW-MUUNZHRXSA-N 498.558 4.647 0 3 JJAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2127976 JFVDICAUEBSXOO-QXNWPYRLSA-N 493.607 4.841 0 1 JJAF biogenic CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215233 XWNOWTMDGIBLCU-OUIFVKKZSA-N 452.595 4.819 0 1 JJAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2O)n1 13442874 FRKLXQVPIVHUTQ-UHFFFAOYSA-N 498.564 4.606 0 1 JJAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N12 15954765 HXYRRHXAYUSGMX-NAKRPHOHSA-N 467.544 4.543 0 1 JJAF biogenic C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 28523873 ZSTFXESXNAUVHS-OHSFFLAQSA-N 477.693 4.594 0 1 JJAF Cc1cc(C(=O)N(C)c2ccc(F)cc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 29464993 DRFJVMVOQRNXTR-UHFFFAOYSA-N 468.532 4.795 0 1 JJAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F 34986529 PKOMUVLYYAJHID-NRFANRHFSA-N 478.471 4.606 0 1 JJAF in-vivo CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC[C@@H]7C=COC7=C6)ccc45)nc23)CC1 40935221 VENFRXLUNURMMX-QGZVFWFLSA-N 450.546 4.689 0 1 JJAF Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(Cl)c43)c2)c(C(=O)O)c1 40975332 XRYHLHMCGUJLKK-UHFFFAOYSA-N 468.918 4.791 0 1 JJAF CN1CCN(CCCN2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 73197981 SCRWMWINBILFRQ-KCQVGWNLSA-N 486.748 4.894 0 1 JJAF CCCCCS(=O)(=O)NC(=O)Cc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl 82155141 AOHCLZNLEYPOIC-UHFFFAOYSA-N 490.453 4.596 0 1 JJAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82192153 OLOUCCWDUWBRSH-JKFKMHIGSA-N 493.604 4.620 0 1 JJAF CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 103188827 OOROCXVQSYCTLY-XXLUQQGRSA-N 477.730 4.776 0 1 JJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(O)CCCC2=N1 104082941 DMEAQFCUIIZTEO-ZSEKCTLFSA-N 490.350 4.708 0 1 JJAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696141 OTFZAARQPOJRMX-PKTZIBPZSA-N 462.571 4.763 0 1 JJAF COc1cc(OC)cc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1 199938711 RSZFSJQKUDEDFB-UHFFFAOYSA-N 470.378 4.829 0 1 JJAF CC(C)OC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl 202052819 WXUROLRKIQYKKU-UHFFFAOYSA-N 469.954 4.974 0 1 JJAF COCc1nc2c(C(=O)Nc3cccnc3)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1 205655933 PPWBASIHKYMGOC-UHFFFAOYSA-N 469.423 4.628 0 1 JJAF COc1cc(Cl)ccc1N1C[C@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 213377975 MLHVNNQJJGKNCL-LBPRGKRZSA-N 451.957 4.525 0 1 JJAF Cc1c(C(=O)NNC(=O)c2ccncc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1 220897885 MVFBUPNQHFHXTF-UHFFFAOYSA-N 466.328 4.624 0 1 JJAF COc1cc(OC)cc(C(=O)Nc2ccc(C)c(-n3ccn4nc(-c5cccnc5)cc34)c2)c1 224215385 ORZYTZBSPPUODW-UHFFFAOYSA-N 453.502 4.765 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 299876084 FASNTVJUKHNWIA-FSODHHQYSA-N 497.792 4.857 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 299878504 JERFCRJIUVYZRB-FRRJMWIXSA-N 459.590 4.521 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cccnc2SC)C1 299886509 XHMWTPFNDPMSPG-RHSKZQIJSA-N 473.683 4.631 0 1 JJAF COc1cccc(/C=C\c2cc(-c3nc4c[nH]c(=N)[nH]c-4n3)c3cc(Br)ccc3n2)c1 587004470 WWLDTTSVEGYTAJ-ALCCZGGFSA-N 473.334 4.874 0 1 JJAF O=C(Nc1ccc(Cc2nc3cncc(Br)c3[nH]2)cc1)c1ccc(Br)o1 587007940 QMIKIMFRNGQONS-UHFFFAOYSA-N 476.128 4.919 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc2c1 587153989 IHAACAJNYJIABC-UHFFFAOYSA-N 453.857 4.827 0 1 JJAF O=C1CCc2cc3nc(Cn4nc(C5CC5)c5c(-c6ccc(F)cc6)ccnc54)[nH]c3cc2N1 587165619 GNJZSQAEMLGVIH-UHFFFAOYSA-N 452.493 4.924 0 1 JJAF CN(CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194082 ZSWWPYIOQWCLAC-UHFFFAOYSA-N 459.477 4.824 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355655 ZBNPROGQYOQTJT-AQYHOGPUSA-N 450.462 4.603 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCN3CCCCC3)c(Br)c1)O2 587376472 ITWOBFKVOAQTKH-JOCHJYFZSA-N 459.384 4.911 0 1 JJAF COc1ccc(C2=C[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c3cc(OC)ccc3O2)c(OC)c1 587450211 DXSOJNVEZIRGRL-PIKZIKFNSA-N 472.493 4.797 0 1 JJAF Nc1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(-c2ccc(F)cc2)s1 587655266 AHFFCRQBKAZPFJ-UHFFFAOYSA-N 478.455 4.875 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587832413 JNRMVFBBUNUBLZ-VNOPPTIDSA-N 478.402 4.529 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 587841875 SHJOYXPTTFGRBP-IVZQSRNASA-N 481.431 4.561 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1cc(Br)c(C)n1 587864645 QXHUERZXZGSTPK-UHFFFAOYSA-N 457.250 4.575 0 1 JJAF COc1ccc(/C(=C(/CCNC(=O)C(=O)N2CCCC2)c2ccccc2)c2ccccc2)cc1 653724582 CGIXGDMPYFMKOY-RQZHXJHFSA-N 454.570 4.783 0 1 JJAF CCCCCC[C@@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@]12c1cc(OC)c(OC)cc1C[C@H](C)N2C 962642161 YQAHOJUMCYCHRY-QHLUZPDOSA-N 480.653 4.684 0 1 JJAF CSc1ccc([C@]2(c3cccc(CN4CC=CC4)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962931642 OPLPNRKDRQZQPM-SSEXGKCCSA-N 483.681 4.920 0 1 JJAF COc1ccc(C[C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cn1 963007224 CGEDMVGULRLTOV-CUNXSJBXSA-N 489.959 4.835 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](c3ccccc3F)(C3CCN(C(=O)OC(C)(C)C)CC3)c3cccc1c32 963020430 FWXLFSUMJQXHID-XDBZFTIUSA-N 479.596 4.770 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CCCc1c(Br)cccc12 963135928 CFXIIUVDZNATSI-HRAATJIYSA-N 479.396 4.732 0 1 JJAF Nc1ccccc1-c1nc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cs1 963171382 JLTUXQDTOCNOHM-GUYCJALGSA-N 453.873 4.753 0 1 JJAF Cc1c(O)ccc2c1[C@](c1ccc(C(F)(F)F)cc1)(c1c(N)sc3c1CCC3)N[C@H](C(=O)O)C2 963472100 OYKQZWZHCWSUMZ-BXKMTCNYSA-N 488.531 4.743 0 1 JJAF COc1cc(-c2nc3ccc(F)cc3s2)ccc1-n1nnnc1-c1cc(OC)c(OC)c(OC)c1 1772609844 NNQKKXAZIRRARP-UHFFFAOYSA-N 493.520 4.780 0 1 JJAF FC(F)(F)c1ccc2nc([C@H]3[C@H]4c5cc(Oc6ncnc7[nH]cnc67)ccc5O[C@H]43)[nH]c2c1 1772615075 VIHOLRDHXHCYBI-SOLBZPMBSA-N 450.380 4.682 0 1 JJAF Cc1cc([C@@H](C)Oc2ncccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)on1 1772649436 YFJVDNQENDFYRT-OAHLLOKOSA-N 452.540 4.872 0 1 JJAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356563352 ZCMRWDBWJQLSDG-GXEUXHBISA-N 450.704 4.771 0 1 JJAF CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 776750 QLGSCGDCKTTWMK-BWKNWUBXSA-N 492.664 4.735 0 1 JJAF O=C1N[C@H]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 25425625 ORSHJKLRFDRUMY-FCHUYYIVSA-N 495.457 4.837 0 1 JJAF biogenic CC[C@@H](C)c1ncc(CCC(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28568114 APJPJJBRRATHFI-GFCCVEGCSA-N 452.395 4.804 0 1 JJAF N=C(N)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(CN3CCCCC3)c3ccccc32)cc1 28711864 RMMOQEBINJBZCP-UHFFFAOYSA-N 481.604 4.956 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1 28869723 CZRAUIZNVBALPQ-UHFFFAOYSA-N 467.613 4.860 0 1 JJAF CCNC(=O)n1cc(Cn2c(C(=O)CC)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1 29062718 SITHVWUDPUFZQO-UHFFFAOYSA-N 462.937 4.737 0 1 JJAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(-c3cccc(CN(C)C)c3)cc2c1=O 71340559 HZEBTBXUOGILND-UHFFFAOYSA-N 489.019 4.970 0 1 JJAF CCC(C)(C)C(=O)OCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72173009 BESJSCZFXZUHKD-QHCPKHFHSA-N 476.573 4.891 0 1 JJAF CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82081106 AJUAVRAIOXRKQN-VWLOTQADSA-N 485.584 4.721 0 1 JJAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143792 PDPGJWQHFBSOHD-MOPGFXCFSA-N 482.625 4.810 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)cc(Cl)c1O 82230765 UYKFKSDNNIVLPF-ZQBYOIRZSA-N 491.968 4.849 0 1 JJAF O=C(Nc1cccc(CO)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 95605895 APEYDQTXOQBNAB-UHFFFAOYSA-N 473.617 4.567 0 1 JJAF COc1cc(C(=O)N2[C@H]3CC[C@H]2CN(Cc2cccc(C(F)(F)F)c2)C3)ccc1-n1cnc(C)c1 103225539 VGDPJHYREALGIV-VXKWHMMOSA-N 484.522 4.697 0 1 JJAF O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2nccc(Cl)c12 113504284 HABXSRKXKVTKSS-UHFFFAOYSA-N 465.840 4.665 0 1 JJAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1C(F)(F)F 114345092 KVVZDQBHKUCWQF-UHFFFAOYSA-N 495.461 4.621 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H](C)N4CCCCC4)cc3)oc2c1 139330635 MFYZTNJEQQFRAF-RBUKOAKNSA-N 460.578 4.998 0 1 JJAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3sccc3Cl)ccc2[nH]1 141287920 IVYBVASORSYGEF-DAOPMYJZSA-N 482.949 4.867 0 1 JJAF CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1 146517868 UXNUQVZRIJPJBL-UHFFFAOYSA-N 498.549 4.922 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2cccc(Cl)c2Cl)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720846 QRLRMKZSZQUVPI-GMAHTHKFSA-N 486.378 4.989 0 1 JJAF COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)cc1OC 205304550 WUGPENIGCFWIMG-UHFFFAOYSA-N 480.572 4.616 0 1 JJAF COc1nc2ccc([C@@](O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1 219651404 MMOVBTIGKWSKNZ-SANMLTNESA-N 456.933 4.977 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(OC(F)(F)C(F)F)cc1 220254422 OPZAQYSOXZKYOS-UHFFFAOYSA-N 489.472 4.711 0 1 JJAF CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21 299834849 VGLQBWHHRNPDPV-QFIPXVFZSA-N 475.520 4.516 0 1 JJAF Cc1nc(C)c(CN=c2[nH]c(OCCCc3cnc4ccccc4n3)nc(Cl)c2C)s1 473126221 ZYVXEMJVQWWCBP-UHFFFAOYSA-N 454.987 4.501 0 1 JJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 586940884 JDTZIZKMCIWPFI-SREVYHEPSA-N 490.301 4.623 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(F)c(Br)cc2[nH]1 587000632 RSUZOGRSQDKQQX-UHFFFAOYSA-N 454.049 4.706 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1 587015733 AGYQCPRHSIDUQQ-GOSISDBHSA-N 460.968 4.992 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cncc(Br)c3[nH]1)N2 587030394 DGZVOFHDQMYKDV-DKBJHAQFSA-N 450.387 4.847 0 1 JJAF CC(C)CCOc1cc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2cc1Br 587225796 USTOISYQAVVHRX-HNNXBMFYSA-N 460.372 4.834 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OCc4ccccc4)[C@@H](C(F)(F)F)C1)[C@@H](C2)C3=O 587422520 NZLPFGLHMFIMMV-GEQKSPFYSA-N 461.436 4.545 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(C1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1)CC2=O 587477210 WOADXIXAWIBQMW-VWLOTQADSA-N 475.582 4.649 0 1 JJAF CN1CCN(c2cccc(Cl)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587547894 VGOBIWUXAGTPPP-RDGATRHJSA-N 450.922 4.500 0 1 JJAF COc1cccc2c1Oc1cc(O)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611500 SDVDCWQWNAKKRL-HOFKKMOUSA-N 470.433 4.823 0 1 JJAF Nc1sc2c(c1[C@@]1(c3cccnc3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2 587618081 MNQNXQLPAXWOAA-BKMJKUGQSA-N 456.523 4.825 0 1 JJAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587706121 OFRCWZOFBZUYGG-MGNBDDOMSA-N 462.285 4.678 0 1 JJAF COc1cc(NC(=O)CCSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(OC)c1OC 653735481 PZYOPIRDORHDQK-UHFFFAOYSA-N 491.569 4.532 0 1 JJAF COc1cc2c(cc1OCCCCCOc1cc(OC)c(OC)c(OC)c1)N=C[C@@H]1CCCN1C2=O 653792994 YNRGXDUXCFTKEN-SFHVURJKSA-N 498.576 4.670 0 1 JJAF COc1ccc([C@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1CSc1nc[nH]n1 962378422 YINDNALEJPQHGG-XMMPIXPASA-N 465.648 4.827 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cccn1CC 962993089 YZCCUMDCWJPOIH-AREMUKBSSA-N 466.965 4.926 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccn2Cc2cccnc2)N1C(=O)c1ccccc1 963449771 SLFQWZDTKVNIRH-AHKZPQOWSA-N 476.536 4.654 0 1 JJAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CC(C)C)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857557552 VVYSQKPHSHRIBJ-IXSFYWCRSA-N 490.637 4.698 0 1 JJAF CCCN(C(=O)Nc1ccccc1F)[C@@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857774961 MWKFWNIMMLXZPT-GOSISDBHSA-N 482.581 4.816 0 1 JJAF COc1ccc(OC[C@H]2c3ccc(OC)cc3CC(=O)N2CCc2c[nH]c3ccccc23)cc1 1911579879 HBLLMKPYSVQMCJ-MHZLTWQESA-N 456.542 4.933 0 1 JJAF CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2cccc(C(F)(F)F)c2)n1 1911583906 LIUQWNGOBCZWAS-UHFFFAOYSA-N 459.468 4.776 0 1 JJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@]1(O)[C@@]2(C)CCC[C@@]1(C)C(=O)O 2356751400 CUJCPWPCTMMLKM-NEIRRIAMSA-N 452.547 4.813 0 1 JJAF COc1ccc([C@H]2C=CCN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18101005 JWVXSNPKIPVSDQ-RUZDIDTESA-N 460.505 4.975 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NC[C@H](O)c1ccccc1 771752 ZKLMAWPMJOZAFZ-UMXIMWEHSA-N 482.939 4.819 0 1 JJAF O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3ccccc3)cc2)c1Br 14955130 PQTDUGMZQMDJRW-UHFFFAOYSA-N 476.304 4.592 0 1 JJAF N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 25967392 VTUWWZYFAXSACB-ILBGXUMGSA-N 496.438 4.760 0 1 JJAF CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21 66251934 LJLGXYINGWGHHA-UHFFFAOYSA-N 470.936 4.725 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(N)=O)co2)cc1 82071518 QLXJPDSOLPIHIA-HSZRJFAPSA-N 481.618 4.818 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCN2CCCCC2)cc1 82180112 ANVTVVUBYNYZAC-UHFFFAOYSA-N 456.594 4.908 0 1 JJAF CCCC[C@@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1 95560557 XLXVHERKNSKEAY-QGZVFWFLSA-N 456.959 4.810 0 1 JJAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCCC2)nc1 96170176 RUQWOHJJIMCQMH-UHFFFAOYSA-N 458.949 4.569 0 1 JJAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1 100637039 HQOQQSIRHOWHMM-PSWAGMNNSA-N 499.659 4.794 0 1 JJAF O=C(Cc1ccccc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1 103253436 HHGOVMACKKBWMS-UHFFFAOYSA-N 462.557 4.862 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c(S(=O)(=O)Cc4ccco4)nc(-c4ccccc4)cn23)cc1 118749382 BDVWMFNHNQPAFU-UHFFFAOYSA-N 498.564 4.522 0 1 JJAF COc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 144112743 PJDJLXTZYRHZRB-XZOQPEGZSA-N 459.517 4.817 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCO)cc2)cs1 169695560 DJSMZYNCBRZCDS-DNQXCXABSA-N 477.582 4.593 0 1 JJAF Cc1cc(C)nc(NC(=S)N2C[C@@H]3CN(c4ncc(C(F)(F)F)cc4Cl)C[C@H]3C2)c1 198797357 IMIKHHCGVQPNRR-KBPBESRZSA-N 455.937 4.531 0 1 JJAF CC1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1 225128314 CHTVXDMQPZDPDC-AWEZNQCLSA-N 479.631 4.701 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586936480 NISOKGFKSOPPNH-JOCHJYFZSA-N 495.674 4.784 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(F)c(Br)ccc3[nH]2)cc1 586944381 PFUYXZXMQGFCCG-UHFFFAOYSA-N 480.384 4.714 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(OC)c(OC)cc5[nH]4)[nH]c23)cc1 586953233 KJYBZNCTAMDRMN-UHFFFAOYSA-N 478.530 4.538 0 1 JJAF COc1cccc(/C=C/c2cc(-c3nc4c(O)nc(O)nc4[nH]3)c3cc(Br)ccc3n2)c1 587003240 QBDDAPZFVIDBAZ-FNORWQNLSA-N 490.317 4.921 0 1 JJAF Clc1ncc(I)c2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c12 587017343 KDUODASMFULFNG-UHFFFAOYSA-N 480.718 4.941 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1OC 587055416 BRJHBXYJLFOYBR-UHFFFAOYSA-N 463.881 4.735 0 1 JJAF COc1nccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587237334 HCBPWXTXQONPJF-UHFFFAOYSA-N 470.529 4.511 0 1 JJAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344508 GWIHKAQJOXVFTI-HOFKKMOUSA-N 473.456 4.917 0 1 JJAF COc1ccc(Br)c2c1[C@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546644 OZUCLFCVWXTKOI-REWPJTCUSA-N 453.288 4.967 0 1 JJAF COCOc1ccccc1[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584465 AHUCZJUYCNITQG-SHQCIBLASA-N 455.466 4.675 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587595727 RTLMJDSCLWHCRQ-BVAGGSTKSA-N 464.470 4.521 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cc3nc4ccccc4[nH]3)c(=O)c3ccccc23)cc1OCC 587669093 ITBUJXNTZXYQOQ-UHFFFAOYSA-N 468.513 4.620 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F 587717437 KYQLONNNAZUDAZ-APBUJDDRSA-N 477.346 4.642 0 1 JJAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587741496 HPYFGPRBSBCDDR-PIGZYNQJSA-N 450.352 4.600 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)N1 587773229 XUAGGUBRZSZVCY-VVDPLQPHSA-N 457.384 4.924 0 1 JJAF COC(=O)[C@H](C)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962674222 NJCXYTKVJTZFAI-OYLFLEFRSA-N 479.495 4.836 0 1 JJAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959330 RKLCSIQGDKYJGO-HSZRJFAPSA-N 487.440 4.775 0 1 JJAF Cc1nn(C)c(Oc2cccc(Cl)c2)c1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970362 GNLFFCRBQHOGKK-BEFAXECRSA-N 468.287 4.794 0 1 JJAF C[C@@H]1CCc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@]31c2ccsc2CCN1Cc1cccnc1 963013066 QGBHVYWJUCKABH-WZQKQDCOSA-N 479.552 4.846 0 1 JJAF CCOc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccc1OCCOc1cccc(C)c1 963030626 NYALLCZTYCYDRC-KCWXNJEJSA-N 472.585 4.994 0 1 JJAF COC(=O)[C@H](C[C@]1(c2ccc(Br)cc2)NCCc2c(C)ccnc21)c1ccccc1 963088770 OISSCZICXIYTDL-RCZVLFRGSA-N 465.391 4.889 0 1 JJAF CCc1cc(Br)ccc1-n1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963508601 KQJQARJGWHGWSI-AVRDEDQJSA-N 455.352 4.505 0 1 JJAF CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCOCC1 1772640446 BMSOROVJUNRKSM-IZLXSDGUSA-N 476.709 4.660 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NCCc1ccncc1)CC3 1772652472 RSNJXKMBUIKGRC-QFIPXVFZSA-N 466.610 4.744 0 1 JJAF Cc1nc2cc(C)c(-c3ccc(=O)n(C)c3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857597044 LNYFTFFAWXUXCB-CQSZACIVSA-N 467.495 4.808 0 1 JJAF CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3ncccc3n2)c1 1911574423 ZHCKVBUZAYYIAA-UHFFFAOYSA-N 479.544 4.729 0 1 JJAF CC(=CCCC(C)=CCO[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CCC=C(C)CCC=C(C)C(=O)O 2356517334 GGBZDYXEXJJNIW-GMAHTHKFSA-N 494.581 4.842 0 1 JJAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1 36388490 NGFCQVBAFWNRNY-QFBILLFUSA-N 452.473 4.600 0 3 JJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccc(Cl)cc21 206032442 JVJKFKNBYXRRTA-DEOSSOPVSA-N 476.916 4.869 0 3 JJAF Cn1cc(-c2cc3cnc(Nc4cccc(NS(C)(=O)=O)c4)cc3n2Cc2ccccc2)cn1 206055250 FFOUSSKKRHPAPP-UHFFFAOYSA-N 472.574 4.600 0 3 JJAF CCN1c2ncc(CCOc3cccc4c(C(=O)O)cccc34)cc2C(=O)N(C)c2cccnc21 13671788 RGXWYMLZSKCYEW-UHFFFAOYSA-N 468.513 4.698 0 1 JJAF CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1 14969952 SFXVFHUGPHQWAG-PDIVMOMKSA-N 483.741 4.532 0 1 JJAF O[C@H](COc1cccc2ccccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934345 HCAARZRRSRHWTD-MHZLTWQESA-N 452.598 4.987 0 1 JJAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1Cl 26151863 IHTDRAFPVZMGCQ-YSSFQJQWSA-N 476.964 4.542 0 1 JJAF COc1ccc(CNc2nc([C@H]3CC[C@@H](Cc4ccccc4N)N3)nc3c2ncn3C(C)C)cc1 28102751 BGZTUULGACJXBC-NZQKXSOJSA-N 471.609 4.646 0 1 JJAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccccc2)cn1 28979526 BJIDMLCNZZKMIH-QHCPKHFHSA-N 477.973 4.639 0 1 JJAF N=C(Nc1ccc(Cl)cc1)Nc1nc(NCCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1 29569051 TTYQDUHUVDFCQA-UHFFFAOYSA-N 492.242 4.708 0 1 JJAF CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12 38157662 KXKUFEBWUQXFEK-UHFFFAOYSA-N 451.445 4.727 0 1 JJAF COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc(F)c(F)c1)CCc1cc2c(cc1-3)OCO2 71294215 NNLMQMJKXWCWQX-UHFFFAOYSA-N 462.428 4.585 0 1 JJAF Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1 72105078 FPVNLHBKJTWGSL-UHFFFAOYSA-N 484.019 4.532 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCc3cccs3)c2cc1OC 82125509 FTXLJQDWZGVDQP-UHFFFAOYSA-N 461.591 4.647 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC 82213471 HBIJUTHUWCGEOZ-JTHBVZDNSA-N 483.678 4.817 0 1 JJAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(OC)cc3)cc2)[nH]1)C(C)C 95601206 RNTNDNXXFZVDLH-ZEQRLZLVSA-N 476.577 4.796 0 1 JJAF COc1cc(Cl)cc(OC)c1-c1csc2c(N(CC3CC3)C[C@@H]3CCOC3)c(OC)nn12 96172555 WBDHYYSVBIFTIS-HNNXBMFYSA-N 478.014 4.995 0 1 JJAF C=C(Br)C(=O)Nc1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1 96905886 NXHWRKJUGHBUFX-YVLHZVERSA-N 461.312 4.909 0 1 JJAF CN(C(=O)CSc1nc2c3ccccc3n(C)c2c(=O)n1-c1ccccc1)C1CCCCC1 96922822 AMKDSKDIMMQFBK-UHFFFAOYSA-N 460.603 4.761 0 1 JJAF CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O 100036952 QUQQVMVIWCUYFV-KRWDZBQOSA-N 452.507 4.504 0 1 JJAF in-vivo O=C(c1ccccc1)[C@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 100989323 WMWJWVVDNQAKMI-MBDNFAEBSA-N 465.336 4.695 0 1 JJAF COc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1 137487371 NVIAGCNCVHASTJ-FQEVSTJZSA-N 478.618 4.738 0 1 JJAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 143188724 FIWYYRPORFLQIE-URXFXBBRSA-N 497.488 4.644 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1cccc(C)n1)CC2 144281121 BNLZYYCFDOTVFU-UHFFFAOYSA-N 478.520 4.917 0 1 JJAF CCC(=O)N1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2[C@H](C)C1 169345236 ABKGHWKSGAOXGR-MRXNPFEDSA-N 493.011 4.875 0 1 JJAF CC[C@H]1[C@@H](O[C@]2(C)OC[C@H](C)C[C@H]2O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169621669 VBBBEPSYZZJGLL-BZIUBRIRSA-N 464.687 4.516 0 1 JJAF C[C@@H]1C2=CN3CCc4c([nH]c5ccc(O)cc45)[C@@H]3C[C@H]2C[C@H]2NCC[C@@H]3c4ccccc4N1[C@H]23 195239696 VNSRPOPXZODCJM-MOAXNXOPSA-N 452.602 4.803 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2cc(N3CCCC3=O)ccn12 206117526 FWLZXDPPLHJPDB-UHFFFAOYSA-N 492.486 4.585 0 1 JJAF CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1 261141663 NEZRLVDPFUFEKB-MXVIHJGJSA-N 474.600 4.697 0 1 JJAF C[C@H]1CC[C@H](Oc2ccnc3c(Br)cccc23)CN1C(=O)c1ccccc1-n1nccn1 299862331 JMDXXFJEIOYRMI-IRXDYDNUSA-N 492.377 4.650 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc([C@H](O)c4ccc(Br)cc4)[nH]c3c2)cc1 586996232 BSWMLKKKFBUOCE-HXUWFJFHSA-N 453.292 4.986 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(OC)cc(OC)cc4[nH]3)cc2)c1C(F)(F)F 587114849 KJAREZWIBROREA-UHFFFAOYSA-N 460.412 4.628 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587181817 FEEHFHLOMRULME-JTQLQIEISA-N 489.155 4.831 0 1 JJAF Cc1ccc(S(=O)(=O)N2C[C@@H]3c4nc5cccc6c5c(c4[C@@H]3C2)-c2ccccc2C6=O)cc1 587209845 UYTSXISURRRKAL-RTWAWAEBSA-N 452.535 4.640 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OC(C)=O 587540265 MEXVUQISYWCNMO-DENIHFKCSA-N 485.286 4.792 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(OC)cc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541395 UGBLUXYDMMXYAV-RDPSFJRHSA-N 499.313 4.584 0 1 JJAF Cc1ccn2c(Br)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc2c1 587541506 CBVSRINETGKTDN-UTKZUKDTSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccc(Cl)c(Cl)c2)nn1 587545776 PLANTLFFKGIVHH-KNQAVFIVSA-N 454.269 4.983 0 1 JJAF CCN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(Cl)c2)CC1 587546975 ROBQTIPUUZGPHK-BVAGGSTKSA-N 464.949 4.890 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ncccc3Br)c(=O)c3ccccc23)c(O)c1 587665420 MUWZOFHECWTYHV-UHFFFAOYSA-N 465.351 4.762 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)cc1OC(C)=O 587679800 SHUSYBXEFADMGV-AYLIAGHASA-N 487.163 4.908 0 1 JJAF Cc1cc(Br)cn2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cnc12 587679839 HCZDJMBUSDTBMR-BTDLBPIBSA-N 453.153 4.930 0 1 JJAF CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587775429 RXBVIUPOFBXZJN-UPCLLVRISA-N 477.418 4.617 0 1 JJAF COC(OC)c1oc2ccc(O)cc2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587826993 HRNPSVLEWHKPAJ-OVWNDWIMSA-N 450.304 4.955 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1 587839019 FQZNUZFFQWCIQI-IVZQSRNASA-N 477.399 4.733 0 1 JJAF COC(=O)c1cccc(OCCOc2ccc([C@@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2)c1 962631949 OFJOVIBSTMGRRY-HMILPKGGSA-N 491.584 4.914 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(F)cc21 962698966 DJKPSAUOHAIEQN-WZONZLPQSA-N 498.448 4.971 0 1 JJAF COc1cccc(C2=C[C@]3(N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)c3cc(O)ccc3O2)c1 962760470 FDGISCNRYBFWPS-SQJMNOBHSA-N 467.443 4.724 0 1 JJAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc(Br)c1OCc1ccccc1 962925658 WVXDFYVODQORTQ-SIKLNZKXSA-N 486.337 4.864 0 1 JJAF Cc1cn2c(n1)[C@@]1(CC=C2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963020793 NQUATWPHHDEJJX-QFQXNSOFSA-N 472.932 4.596 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](CCNc3ccc(Cl)cc3)(c3ccc4c(c3)OCO4)c3cccc1c32 963030660 ODXOOIQHZZEEPT-SOKVYYICSA-N 475.976 4.868 0 1 JJAF COc1cc(Cl)ccc1[C@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173544 LSLPNRQCRGALIT-JXFKEZNVSA-N 492.277 4.728 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34CCCc3cccnc34)nc(Cl)nc21 963927756 DOZMCXZWUUDFEJ-RUZDIDTESA-N 460.969 4.804 0 1 JJAF COc1ccc(Cn2ccc3c2-c2nc(O)c(S(=O)(=O)c4ccccc4)cc2CCC3)cc1 1772628528 MQBLDBFGOVPOCO-UHFFFAOYSA-N 460.555 4.634 0 1 JJAF CC(C)=CC[C@@H]1Cc2c(OCCCNC(=O)c3cccs3)cc(=O)n(CCCO)c2CC1(C)C 1857557843 RRQOWIMXAYFWJM-HXUWFJFHSA-N 486.678 4.588 0 1 JJAF CC=C1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 2356336373 LZNUCWPZLBKGBS-SEYOLDKPSA-N 452.602 4.675 0 1 JJAF COc1cc(CC[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(=O)C2CCCCC2)ccc1O 2356447860 HSAMKYDQLKKUSH-CDNPAEQRSA-N 464.599 4.698 0 1 JJAF CC1(C)O[C@H]2CC[C@@](C)(O)[C@@H](CC[C@H]3C(CO)=CC[C@H]4[C@@H](CC[C@]4(C)O)C3(C)C)[C@@]2(C)CC[C@H]1O 2356587052 WWNUXCFWCRMYCN-KWPFDSEKSA-N 492.741 4.994 0 1 JJAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(F)cc2F)n1 2356857674 SLOGJXJDCFTRJV-CGTJXYLNSA-N 454.477 4.750 0 1 JJAF CC1=Nc2ccccc2CN(C(=O)C(=O)c2cccs2)[C@H]1C(=O)Nc1ccc(Br)cc1 205860883 GIOHSWWJTCLSOK-HXUWFJFHSA-N 496.386 4.835 0 3 JJAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 263590264 FCWZBCHWHCNLBP-RXVVDRJESA-N 456.926 4.570 0 3 JJAF COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)c1 763187 MSWOZPDHRCFNSS-ILBGXUMGSA-N 492.616 4.571 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2OC)c(OC)c1 773013 CKUCBNXUVMMSFB-ZCYQVOJMSA-N 480.948 4.774 0 1 JJAF CCc1cc(Br)cc2c1NCC[C@H]2NCCCNc1cc(=O)c2ccccc2[nH]1 3925585 MLMOIYINWZMPBY-LJQANCHMSA-N 455.400 4.802 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204881 ZKLMAWPMJOZAFZ-PWWKTKHKSA-N 482.939 4.819 0 1 JJAF Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C[C@H]2Oc2ccc(C)cc2)cc1 5833767 PKEBFWDTGKVWKA-QHAWAJNXSA-N 450.926 4.911 0 1 JJAF CN(CCOc1ccc(C[C@H](Nc2ccccc2[C@@H](O)c2ccccc2)C(=O)O)cc1)c1ccccn1 12358069 YQQOGGKMMZWNAV-YTMVLYRLSA-N 497.595 4.786 0 1 JJAF CC(C)(Sc1ccc2c(c1)C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)O 28971898 CZJAPAIWDHFJDF-OAHLLOKOSA-N 454.470 4.829 0 1 JJAF O=C(O)Cc1cc(I)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1 29406751 ICJMFSQFFAZABE-UHFFFAOYSA-N 463.218 4.536 0 1 JJAF CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O 38564847 DDDLPZLPIULJGO-JTQLQIEISA-N 471.387 4.860 0 1 JJAF COc1cc(-n2cnc3cc(-c4cccs4)sc3c2=O)ccc1OCCN1CCCC1 40766936 UDSQDEMTYHHPPV-UHFFFAOYSA-N 453.589 4.659 0 1 JJAF Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCOCC3)nc2c1 45254441 NBQAGLPJFGLCAC-UHFFFAOYSA-N 471.536 4.778 0 1 JJAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCc3ccc(C)cc3)c3cc(OC)c(OC)cc3n2)C1 82130799 HWOYHVJNLAOPDD-OAQYLSRUSA-N 491.636 4.652 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3COCc2ccccc2)ccc1-n1cnc(C)c1 95571605 HDEVFDLQJIGYKU-NXAROGRYSA-N 458.562 4.598 0 1 JJAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC[C@@H]4CCN(C)C4)c(C)c3oc2=O)ccc1O 95593874 QVKOICMZQMKBTB-LJQANCHMSA-N 476.573 4.899 0 1 JJAF CC(C)[C@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144179095 ABMMBHQDLFBDSC-IBGZPJMESA-N 499.619 4.574 0 1 JJAF C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccno3)c2)cc(C(F)(F)F)c1 169304634 UASQUKUDXJFTCO-UHFFFAOYSA-N 458.396 4.631 0 1 JJAF CC(=O)c1c(O)c(CC=C(C)C)c(O)c([C@H](c2ccccc2)c2c(O)cc(C)oc2=O)c1O 200418163 DZNLZPYKBPPCSJ-HXUWFJFHSA-N 450.487 4.662 0 1 JJAF COc1ccc(F)cc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)ccc1OC 203332860 FBQRJBJYPKBKHI-SFHVURJKSA-N 458.873 4.504 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(C(=O)NC3CCCCC3)c(F)c2)ncc1F 205150467 YUNHKYILTJWSII-YCRPNKLZSA-N 487.551 4.972 0 1 JJAF CN1CC=CCOCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1 299815739 SWWXXPBMWZJWOL-UHFFFAOYSA-N 491.661 4.942 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cnc3ccccc3c2[nH]1 586956260 CCJPLCRAULTUDV-UHFFFAOYSA-N 456.527 4.538 0 1 JJAF Cc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2cc1C 587172804 MZDRODOLTDVWNK-KRWDZBQOSA-N 459.569 4.953 0 1 JJAF Cc1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1F 587179380 VZSGBYVXSRDXDD-UHFFFAOYSA-N 478.046 4.887 0 1 JJAF COc1cc(N)c(I)cc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587180893 RFCTVCXMPXLFIP-UHFFFAOYSA-N 451.161 4.583 0 1 JJAF Fc1ccc(I)cc1-c1nc2cccc(I)c2[nH]1 587183401 ZMOANLPYUYYLJP-UHFFFAOYSA-N 464.019 4.578 0 1 JJAF C[C@]1(CC(=O)Nc2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544962 LPMKSNMEGBZPSS-NFBKMPQASA-N 468.303 4.904 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cnn2[C@H]2CCCCO2)N1 587675677 ASUYOIUDAZJXFP-FDOKIQAASA-N 473.184 4.870 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587801729 NGIGQCQCJUUSJM-JLCFBVMHSA-N 450.348 4.938 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CC(C)(C)O2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587829233 BGPAEEXZPMWBMM-YTEVENLXSA-N 450.348 4.944 0 1 JJAF Cc1ccc([C@@]2(CCC(=O)CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587849229 RNPNKSCEOQGUQI-GTJPDFRWSA-N 468.388 4.950 0 1 JJAF Oc1cc(-c2ccc(Cl)c(Cl)c2)c(O)n1-c1nn(-c2ncccn2)cc1Br 587939084 IBINNWJEWNBKCR-UHFFFAOYSA-N 467.110 4.601 0 1 JJAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccccc3C(F)(F)F)C2)nnc1-c1ccncc1 653730550 RLIMJSGHBMXEDY-WIYYLYMNSA-N 488.583 4.589 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(C23CC4CC(CC(C4)C2)C3)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962632710 SBUFEGHUTXNCFN-KEMCLNGASA-N 469.622 4.514 0 1 JJAF COc1cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OCC(=O)c1ccccc1 962656488 ASSWPQCRDHHQJQ-FIBWVYCGSA-N 496.563 4.693 0 1 JJAF CCCCOC(=O)[C@]1(C)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963007267 CIYUQJRRPDTBQA-NLFFAJNJSA-N 468.937 4.532 0 1 JJAF CCOC(=O)c1ccc([C@]2(CCc3ccccc3OC)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963023732 KPGZJVCKFFZHNQ-RCRUUEGKSA-N 484.596 4.802 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)CC[C@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O 963232351 RPXUABNQEJFCCY-ANFLZCCJSA-N 486.653 4.708 0 1 JJAF COc1ccc(Nc2ccnc3cc(-c4cnc(N5CCN(C)CC5)nc4)ccc23)cc1Cl 1857596266 FAVRSZCONDFEEE-UHFFFAOYSA-N 460.969 4.849 0 1 JJAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)Nc1cccc(O)c1 2356319971 XEYKYERDDKVSDU-PXJWXBAJSA-N 492.641 4.960 0 1 JJAF O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCc4ccccc4C3)c2N1Cc1ccccc1 61959529 JFQMPRGQNKZKAY-VWLOTQADSA-N 461.569 4.609 0 3 JJAF CC(C)(C)OC(=O)N1CCc2onc(-c3ccc(-n4cc(C5=CCCCC5)nn4)cc3)c2C1=O 95600837 NBHDRQAAYQBSGM-UHFFFAOYSA-N 461.522 4.813 0 3 JJAF COc1ccc(C(=O)[C@]2(C(=O)NC3CCCC3)CC(c3ccccc3C(F)(F)F)=NO2)cc1 203474007 JQQSDCXJAFVLNH-QHCPKHFHSA-N 460.452 4.519 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)c1 767574 XOAKTYFUOYPRAN-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 769293 GICJAGOPEXUXJM-OYRHQHFDSA-N 464.949 4.680 0 1 JJAF c1ccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)[C@H]3c3cccnc3)CC2)cc1 1622991 DBYIMKGTQOEJFO-GDLZYMKVSA-N 451.618 4.723 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c1 4043330 IUSVPQBUVOCSNJ-XNMGPUDCSA-N 475.564 4.741 0 1 JJAF CCCCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1cccc(O)c1 4222527 AAUNUFHLIIUFJL-NWVKHJTRSA-N 487.666 4.505 0 1 JJAF biogenic CNC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 13733258 YERVHMNPCKNRIB-KXEZBXAJSA-N 498.048 4.604 0 1 JJAF C[C@H](/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1 14964853 YGCWKCNJSBGPQP-MENFKHAKSA-N 454.592 4.562 0 1 JJAF CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 26471860 UABYWVBODUFLHL-SRUCCPAXSA-N 455.602 4.525 0 1 JJAF CC(=O)N1[C@H](Cc2cn(C)c3ccccc23)C(=O)N(C)c2ccccc2[C@@H]1c1ccccc1F 28238771 OOCFWZBXXKLIAF-SXOMAYOGSA-N 455.533 4.843 0 1 JJAF Cc1c(C(=O)NC[C@](O)(C[C@@]2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1 28824201 WKLXPIONPIEMBZ-JWQCQUIFSA-N 471.523 4.888 0 1 JJAF C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1 43204771 KVJDENFESRCAQM-CYBMUJFWSA-N 479.886 4.773 0 1 JJAF CN(CCN(C)C[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@H](O)c1ccc(Cl)c(Cl)c1 45193857 ZBYMYTLWDADAGM-PMACEKPBSA-N 466.236 4.931 0 1 JJAF O=C(C[C@@H]1C/C=C/CCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 49051400 UKJMKJLWGIJYMN-BLRJGXARSA-N 483.008 4.884 0 1 JJAF C[C@@H]1C[C@@H](C)CN(CCNC[C@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1 72181890 NOYCFNCCVAVTTJ-LBTNJELSSA-N 463.466 4.873 0 1 JJAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82129937 SEBMRNFKJUAUQR-UHFFFAOYSA-N 497.590 4.992 0 1 JJAF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82136381 MAYFLVXQCVLJKN-KKSFZXQISA-N 462.525 4.932 0 1 JJAF COCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3ccccc3C)ncnc21 82180170 CRRALKXZRZEILP-UHFFFAOYSA-N 457.456 4.959 0 1 JJAF O=C(NCc1ccccc1F)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181837 CUQGJXYMTBEOLK-VWLOTQADSA-N 493.623 4.884 0 1 JJAF O=C(OCCCCn1c(-c2cccc(O)c2)nc2c(NCc3cccs3)ncnc21)C(F)(F)F 82190079 RFKPAJSHOSJFKQ-UHFFFAOYSA-N 491.495 4.758 0 1 JJAF Cc1ccccc1[C@H](C(=O)NC1CCOCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1 95572817 DRGKBFZUMAJTEC-RUZDIDTESA-N 466.578 4.808 0 1 JJAF CN(C)C(=O)c1cc2c(c(-c3cccc(-c4ccccc4)c3)n1)[C@@H](CCO)N([S@](=O)C(C)(C)C)C2 95865276 MJMVBBQOVWFUNL-COOREUGTSA-N 491.657 4.819 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCCC1)CC31CN(C(=O)Nc2ccccc2)C1 95867608 KBIWILBYYQSWIL-VWLOTQADSA-N 488.632 4.512 0 1 JJAF CCCCN(c1c(OC)nn2c(-c3c(OC)cc(C=O)cc3OC)csc12)C1CCOCC1 96172633 YNCOILMFNVVFLC-UHFFFAOYSA-N 473.595 4.687 0 1 JJAF O=C(Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3sccc3n2)cc1)Nc1cccnc1 100098645 IKYYAFMKEGKZGC-RTBURBONSA-N 458.547 4.765 0 1 JJAF CC(=O)O[C@H]1C[C@@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119249088 HQJSCXYJQVACQR-MRIJXRMWSA-N 473.698 4.908 0 1 JJAF in-man C[C@H]1C[C@@H](C)CN(CCNC[C@@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1 169295962 NOYCFNCCVAVTTJ-QWQRMKEZSA-N 463.466 4.873 0 1 JJAF Cc1cccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@@H](C)C[C@@H](C)C4)CC3)c(C)o2)c1 204755621 ITXSUUKLEMBCQO-SZPZYZBQSA-N 466.670 4.655 0 1 JJAF CC(C)Oc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1 299831961 JLSIPJIRHNZXIM-AREMUKBSSA-N 466.459 4.704 0 1 JJAF O=C(NCc1ccccc1)c1cn(Cc2ccccc2)c2ccc(I)cc2c1=O 299836481 GYMNSAFTRJXRNM-UHFFFAOYSA-N 494.332 4.584 0 1 JJAF CCCCOc1cc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2cc1Br 586926227 MEDMEJBFHSPNEF-UHFFFAOYSA-N 479.396 4.723 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586937509 PZPRYTIGVNDPBU-NRFANRHFSA-N 465.600 4.567 0 1 JJAF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3c(O)nccc3[nH]2)cc1 586948162 DQKVJSQDRUKIIU-UHFFFAOYSA-N 458.499 4.924 0 1 JJAF O=C(Nc1ccc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1)c1ccc(Br)o1 587006771 BJJCQXVLJWUJSU-UHFFFAOYSA-N 495.377 4.594 0 1 JJAF COC(=O)c1cc2[nH]c(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2cc1OC 587008386 VPTKKHBPJWKNDU-UHFFFAOYSA-N 484.306 4.557 0 1 JJAF CCOc1cc(/C=C/c2nc3cc(I)cnc3[nH]2)ccc1OC(F)F 587130751 PTGAFNLVDPSEOU-GQCTYLIASA-N 457.218 4.733 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CCNc3nc(Br)ccc32)[C@@H]1c1ccc(F)cc1 587324108 PCSBGMYNYYTKEP-KNQAVFIVSA-N 455.283 4.759 0 1 JJAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341855 ZBNCWXYARRUQOY-PIXGGHGSSA-N 474.532 4.844 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(OCc2ccccc2)=CO1 587358895 XQPLVUJWPBYUCY-IGKIAQTJSA-N 474.440 4.686 0 1 JJAF CCCCOc1ccc(C(=O)NCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587656842 RJXOPVGQEDBJDO-UHFFFAOYSA-N 491.494 4.591 0 1 JJAF COC(=O)c1ccc(OC(C)C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587795638 RUVJHLTYWCPAFF-WHEQGISXSA-N 450.348 4.960 0 1 JJAF CCOc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1OCc1cscn1 962640360 OLPPRTLKBOIXQJ-UYAOXDASSA-N 494.491 4.708 0 1 JJAF COC(=O)CCCCN1C(=O)[C@H](CCC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21 1772572286 TYGBLKRCTVCWHX-QFIPXVFZSA-N 478.589 4.704 0 1 JJAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(F)(F)C2)c(-c2cc[nH]n2)c1 1772608705 XWDMKQAPIDDOPE-UHFFFAOYSA-N 469.826 4.737 0 1 JJAF COc1cc2c(cc1OC)[C@H](COC1CCOCC1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 1911571434 AGRFBBCMJWJCRE-NRFANRHFSA-N 479.495 4.658 0 1 JJAF C[C@@H](CCC(=O)Nc1nncs1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356382734 LZYVRXUGSVRVNH-CXRZKSQYSA-N 475.699 4.884 0 1 JJAF COc1cc([C@@H]2Oc3cc4c(cc3[C@@H]2COC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 2356601371 UBJDLKGJDZONCO-IDISGSTGSA-N 462.498 4.661 0 1 JJAF COc1ccc([C@@H](CC(=O)N2CCC[C@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661474 VGRDVRJLUBZFNR-LAUBAEHRSA-N 465.546 4.599 0 3 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccccc1 61921705 GICYPWILOKSYSG-HSZRJFAPSA-N 467.654 4.794 0 3 JJAF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788499 HCSGRPYEQGZEHO-XMSQKQJNSA-N 487.383 4.745 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 791437 FBNTVYXZOSRZHN-DLIOIREYSA-N 482.543 4.734 0 1 JJAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4C)c3)c(Cl)c2)CC1 1493714 FOXOPJJICTTZEU-XBXARRHUSA-N 453.995 4.687 0 1 JJAF Cc1ccc([C@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2126984 ZWNKSMXWPJSSQW-AYWVHJORSA-N 463.581 4.751 0 1 JJAF biogenic O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4c(cc23)OCO4)CC1 13528775 KNFLTOWBYQEOPM-UHFFFAOYSA-N 469.501 4.505 0 1 JJAF Cc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)cc1 13739682 UXSCCYZDWXCQRW-JWQCQUIFSA-N 498.627 4.969 0 1 JJAF Cc1ccc(Cl)c(O[C@H](CC(C)C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28130997 VYTBQMRFXSJOGU-ILBGXUMGSA-N 472.029 4.783 0 1 JJAF O=C(O)CCc1cc(Cc2ccccc2)cc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28769081 BQVKSEBSDRKNTM-QHCPKHFHSA-N 484.017 4.784 0 1 JJAF C[C@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)CC(C)(C)C 40892279 WKAVKBQZJLOIFP-YIIXJSOISA-N 471.363 4.655 0 1 JJAF COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1 49785142 ZALZZXXESRJJEH-IBGZPJMESA-N 453.542 4.830 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(CCc4cc(Br)ccc43)C2)n1C 64527959 SSMBSCUSIUNOPU-QFIPXVFZSA-N 488.455 4.613 0 1 JJAF Cc1cccc(CNC(=O)[C@@]2(F)CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1 71331864 OWVOOFMBKIVSFO-MUUNZHRXSA-N 470.548 4.850 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1csc(-c2ccc(Cl)cc2)n1 82081027 XRYYNOBETQKYLV-QFIPXVFZSA-N 492.000 4.986 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(NC3CCCCC3)c2cc1OC 82136437 PBNRLPPBFBQNFZ-UHFFFAOYSA-N 489.620 4.921 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82179851 PUIXEOUZPUCEBQ-DEOSSOPVSA-N 498.631 4.809 0 1 JJAF O=C(NCCc1ccccc1F)c1ccc(CNc2nc(-c3cc(O)cc(O)c3)cs2)cc1 82195778 VFKPRACZSRLDHZ-UHFFFAOYSA-N 463.534 4.945 0 1 JJAF C[C@H](c1c(Cl)ccc(F)c1Cl)n1cnc2ncc(-c3cnn(C4CCNCC4)c3)cc2c1=O 84689382 NRNXRSCFXOZGFZ-CYBMUJFWSA-N 487.366 4.635 0 1 JJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95873337 BIKAXBOQSLKUBU-ZONZVBGPSA-N 462.540 4.697 0 1 JJAF CCNC(=O)N1[C@H]2CC[C@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299329 TZHHFHHOPQLJJK-PMACEKPBSA-N 492.587 4.775 0 1 JJAF CC(C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](O)[C@]45CCC[C@H]4[C@@]2(CCC(=O)[C@]2(C)CO[C@]4(C)CC[C@@H]2O4)[C@@H]1N5C3 101977526 JENRSDUHJGGCGW-AZXHDMHDSA-N 485.709 4.944 0 1 JJAF O=C1CN(Cc2ccccc2)CCN1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 103226844 FXYOTVCPJDWYFU-NRFANRHFSA-N 482.411 4.807 0 1 JJAF Cc1cc2[nH]ncc2cc1Cn1c(C(=O)O)c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc21 103229622 WGJYBDAXZBVYHY-UHFFFAOYSA-N 456.433 4.813 0 1 JJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(O)CCCC2=N1 104082955 DMEAQFCUIIZTEO-LRTDBIEQSA-N 490.350 4.708 0 1 JJAF CCCS(=O)(=O)N(CCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@H](N)CC2)C1CC1 142377959 CYVMXGATJLEPGB-LOSJGSFVSA-N 477.070 4.523 0 1 JJAF CC(C)NC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12 143679304 ZXBJSPIRVMEWST-HNNXBMFYSA-N 469.524 4.596 0 1 JJAF COc1cc(-n2ccnn2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 145964474 AVYCHZZLKRPEDB-UHFFFAOYSA-N 482.422 4.750 0 1 JJAF C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1 169727813 NNXDIGHYPZHXTR-ARJAWSKDSA-N 462.550 4.558 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1 299869524 UWDDQSLWJFYWBY-UHFFFAOYSA-N 499.571 4.625 0 1 JJAF Cc1ccc(-n2cnnc2SCc2nc3ccc(Br)c(O)c3[nH]2)cc1Cl 586966863 TYHBCHRVPFWZNH-UHFFFAOYSA-N 450.749 4.866 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(OC)cc2)Oc2cc(OC)cc(O)c21 587480746 KROLUMDCVONEBS-LSYYVWMOSA-N 490.508 4.631 0 1 JJAF CC(C)=CC[C@@H]1C(=O)c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587605443 ZRSUNBXXQUJZBL-VZQQDINASA-N 454.478 4.987 0 1 JJAF Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C)CC3)nc12 587791542 FOMQMDGLHNKAGA-OPAMFIHVSA-N 499.428 4.764 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587838374 CBXATPOPGDSYHU-OYHNWAKOSA-N 477.399 4.733 0 1 JJAF Cc1cc(C)cc([C@@]2(/C=C3\NC(=O)CS3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587859599 XMZTVFQFENFCPD-PMDAXVJLSA-N 461.400 4.687 0 1 JJAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)NC3(CC3)Cc3ccc(Br)cc32)s1 961327137 TVMMNWUIJOXJCK-QFIPXVFZSA-N 455.425 4.808 0 1 JJAF COc1ccc2c(c1OC)[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(C)cc1C)N(C)[C@@H](C)C2 962628264 LTTIHPBJGZDEPF-MMTVBGGISA-N 479.642 4.892 0 1 JJAF O=C(N[C@@H]1C[C@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2sccc21)C(F)(F)F 962639514 QNVFQMAQYGUAQV-SWHJIRTISA-N 483.559 4.862 0 1 JJAF O=C(O)CCC[C@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977406 PIMCFAQNWYGKEW-YADARESESA-N 459.876 4.869 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@]1(c2ccccc2)NCCc2c(C(=O)O)cccc21 963132662 RPOVKYQMBZTEII-ABYGYWHVSA-N 472.585 4.910 0 1 JJAF COc1ccccc1[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963183263 IUIVTXYXNJQXAT-PGRDOPGGSA-N 462.855 4.653 0 1 JJAF Cc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1 1772644483 AQHZDDFYRPYMHU-HSZRJFAPSA-N 492.986 4.570 0 1 JJAF COc1ccc2c(c1)c([C@@H]1CC(c3ccc(F)cc3)=NN1C(=O)c1ccc(OC)nc1)cn2C 1857649057 XMYRNEAVPSTAJB-DEOSSOPVSA-N 458.493 4.721 0 1 JJAF O=C(NCc1ccc2c(c1)OCCO2)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)[C@@H]1c1ccc(Cl)cc1 1857758497 NDNMUPNWXGVEPI-UQBPGWFLSA-N 498.913 4.800 0 1 JJAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2ccc3ccccc3n2)cc(OC)c1OC 1911579177 NELQODPRBBXPOR-WBDAEOGXSA-N 475.589 4.576 0 1 JJAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H](O)[C@@H](C)[C@@H]1C)OCO3 2356434263 JTLHKPZZCOQRTA-JVAKMFGZSA-N 498.528 4.698 0 1 JJAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 2356562783 DDDUJNASCQCTDS-KTEPNVRRSA-N 463.574 4.763 0 1 JJAF CN1CCN(c2ccc(-c3cc(NC=O)c4ncc(-c5ccc(F)c(Cl)c5)n4c3)cc2)CC1 61905311 PYBGCHHCTJWOPW-UHFFFAOYSA-N 463.944 4.781 0 3 JJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 786182 ITZBTPKPGPEYGL-SFTDATJTSA-N 494.510 4.675 0 1 JJAF CC(C)N1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1 13489992 KQUBTSBQLPIFSM-UHFFFAOYSA-N 466.585 4.746 0 1 JJAF COc1ccc([C@H]2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 13761560 ZNRFEQPTBFAHSC-AREMUKBSSA-N 490.508 4.744 0 1 JJAF COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1N1C[C@H](C)N[C@H](C)C1 13860346 RCLJLDGDCZJFSA-IYBDPMFKSA-N 450.974 4.783 0 1 JJAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCCCC3)CC(=O)N21 15956124 SRRXERCAKRYCDB-UFHPHHKVSA-N 471.601 4.974 0 1 JJAF biogenic COc1ccccc1[C@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CCN(C2CCCCC2)CC1 22940848 HZEOYQIWCRCGNG-MHZLTWQESA-N 463.666 4.662 0 1 JJAF O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1 27209508 XCRMSONDHWBPJX-UHFFFAOYSA-N 480.977 4.879 0 1 JJAF COc1ccc(-c2[nH]c3ccccc3c2CCNC[C@H](O)CCc2ccc(O)cc2)cc1OC 27561037 TYHJRDAZHCFBSO-JOCHJYFZSA-N 460.574 4.684 0 1 JJAF N=C(N)SCCCn1c(-c2ccc3ccccc3c2)c(C2=CC(=O)NC2=O)c2ccccc21 27768518 PGWBJRRPIUVOAD-UHFFFAOYSA-N 454.555 4.518 0 1 JJAF NCc1ncc(C2=CC[C@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 28650299 SJSUVBILNKORMJ-SFHVURJKSA-N 478.037 4.960 0 1 JJAF O=S(=O)(c1ccc(Br)s1)N1CCOc2ccc(COCc3ccccc3)cc2C1 33170903 VJCBURMRKBYVDB-UHFFFAOYSA-N 494.432 4.811 0 1 JJAF O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 34800788 UBLUOLPIUXDLLI-UHFFFAOYSA-N 485.503 4.521 0 1 JJAF COc1ccc2c(Cc3cc(F)cc(F)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 35014873 BLGQTSCKJUXAHW-UHFFFAOYSA-N 462.472 4.965 0 1 JJAF CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1 45285927 SPJOIESQTFYCRI-UHFFFAOYSA-N 477.528 4.915 0 1 JJAF CC(=O)Oc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1 58538472 KBFRCAJUCXSIIS-LJQANCHMSA-N 466.541 4.573 0 1 JJAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1 64448382 PYJKVBOUWSBRRD-GOTSBHOMSA-N 498.594 4.894 0 1 JJAF COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(Cc1cn(C)nc1C)C2 67688744 MUCLNXVDHBMPML-UHFFFAOYSA-N 488.588 4.673 0 1 JJAF Cc1occc1C(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1 95570248 BXYGRRPCARTPGU-UHFFFAOYSA-N 453.502 4.520 0 1 JJAF O=C1NC(=O)/C(=C/c2cnn3c(SCc4ccccc4)cc(Nc4cccc(Cl)c4)nc23)N1 117821253 PDLOCRAPDHMXQX-NVMNQCDNSA-N 476.949 4.599 0 1 JJAF Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCOCC2)sc2ccccc12 139329416 OGRDKQUZCDHZQO-UHFFFAOYSA-N 486.537 4.692 0 1 JJAF COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@@H](C)CCc2ccccc2)s1 148788931 ZRZLHROEQSMNNK-GJWBGHMGSA-N 491.600 4.890 0 1 JJAF Cc1ccc(C)c(-c2nc(CN3CCC(C(=O)NCCCN4C[C@@H](C)C[C@@H](C)C4)CC3)c(C)o2)c1 205106480 NEOFMJITEQJHAC-SZPZYZBQSA-N 480.697 4.963 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccc(Cl)cc12 253920554 FXAYTPDQXQFMLM-AOLGGSBGSA-N 488.971 4.659 0 1 JJAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@](C)(CC(=O)O)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 257506535 OTCSBULKTTUVHL-RGFSIREHSA-N 460.611 4.649 0 1 JJAF endogenous,in-man O=C(Cn1c(=O)ccn(CCCCCOc2ccccc2)c1=O)Nc1ccc(Oc2ccccc2)cc1 473124786 XCIJQVZLERDVOV-UHFFFAOYSA-N 499.567 4.690 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 586928928 OLAXZHBQFADEAM-UHFFFAOYSA-N 482.437 4.953 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1 586930235 IGIPCFRPMHVPAL-UHFFFAOYSA-N 466.401 4.810 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(OC)c(C)cc3[nH]2)c1 586931064 UEAVLBHKRQSWFN-UHFFFAOYSA-N 456.612 4.568 0 1 JJAF Cc1c(Br)cc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1C 586946231 VBHQJJJSYQWRIG-UHFFFAOYSA-N 466.382 4.742 0 1 JJAF Clc1cc(Br)cc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587186695 PATULEMBXZLBHK-UHFFFAOYSA-N 473.499 4.898 0 1 JJAF Cc1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2n1 587237661 KQGPMHUERMAWMV-UHFFFAOYSA-N 454.530 4.811 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239282 IZDRKCANJAEHTA-UWMNEONRSA-N 477.609 4.949 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(SC4CN(C(=O)OC(C)(C)C)C4)cc1)[C@@H](C2)C3=O 587452736 OUZCQTGFVZRKJV-CVDCTZTESA-N 453.560 4.895 0 1 JJAF O=C(O)CCC(=O)Nc1c(-c2ccc(F)cc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587623091 YPRFXZDVYVORNW-UHFFFAOYSA-N 463.238 4.555 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)CN3CCCCC3)c(=O)c3ccccc23)cc1OCC 587670941 WNRULUHPWGRXHO-LJQANCHMSA-N 463.578 4.623 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)N1 587838097 BAQWGNLUGHXNQJ-GIPWTMENSA-N 466.328 4.719 0 1 JJAF CC[C@@]1(Cc2nc3c(I)cnc(Cl)c3[nH]2)CC(=O)c2ccccc2C1 587961759 UBGNTOSLKDBLPP-IBGZPJMESA-N 465.722 4.984 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1c[nH]c(C(=O)N(C)C)c1)(c1ccccc1Cl)N(C)[C@H](C)C2 962631247 QURWKHKAEIFHGZ-AKJBCIBTSA-N 467.997 4.555 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(c1cccc3cnccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636233 YQZPAUBRAKBVDX-WNCULLNHSA-N 460.530 4.947 0 1 JJAF Cc1ccnc([C@@]2(c3ccccc3Cl)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962672347 SWCDJQCACZLHEW-SVBPBHIXSA-N 457.961 4.982 0 1 JJAF C[C@@]1(c2ccccc2-c2ccc(C(=O)O)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967542 NPSPPTOPSRRAQV-CYFREDJKSA-N 457.860 4.846 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2cccc(C3OCCO3)c2)N1 962972321 IGMCWOAFNDNJCS-NLFFAJNJSA-N 471.887 4.554 0 1 JJAF O=C(c1cc([C@]2(c3ccccc3F)NCCc3ccc(O)cc32)c[nH]1)C(Cl)(Cl)Cl 963353812 UFXCWZUJPRZOGT-HXUWFJFHSA-N 453.728 4.850 0 1 JJAF CCC(CC)[C@@]1(c2ncco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419651 VEYOVFFWKHFYOF-CUNXSJBXSA-N 457.530 4.987 0 1 JJAF O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 1857558979 OUEUQOFGGRRASZ-UHFFFAOYSA-N 462.877 4.848 0 1 JJAF CC(C)c1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)cc1 1857573721 BCECVSNTMDSAOI-UHFFFAOYSA-N 482.628 4.640 0 1 JJAF Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(OCC(=O)N(C)C)cc1 1857599934 IHDUGULRWGVYHJ-UHFFFAOYSA-N 478.552 4.799 0 1 JJAF FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=Nc3cc4ccccc4[nH]3)[nH]2)C1 1857654358 JUXFFUXEYZBADD-CYBMUJFWSA-N 475.425 4.621 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3F)cc2)cc1 1857654454 MEJYFHSTMVGYPM-UHFFFAOYSA-N 482.577 4.717 0 1 JJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@H]1O 2356308391 PYTZKUONQRFNNU-ZRLMWGLASA-N 478.699 4.790 0 1 JJAF COc1cc([C@H]2Oc3cc4c(c(OC)c3[C@@H]2COC(C)=O)-c2ccc(O)cc2CC4)ccc1O 2356454544 PALDVEYPUKZHNQ-RXFWQSSRSA-N 462.498 4.661 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2 2022175 QTZKOUSSPHZWGR-ZHSJKAEUSA-N 481.595 4.690 0 1 JJAF CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCc4ccccc43)c2)cc1 3022460 CQVNRTRGTSKJDM-UHFFFAOYSA-N 454.523 4.618 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2OC)cc1OC 4081743 LFXMVSYWAOENPB-AOYPEHQESA-N 494.975 4.817 0 1 JJAF O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCN(CCO)CC3)ccc12 22445444 JPGQURIKAYHUIV-UHFFFAOYSA-N 497.083 4.543 0 1 JJAF O=C(Cc1ccccc1)NCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 26747727 UNAACOUAVZXDCC-UHFFFAOYSA-N 486.015 4.617 0 1 JJAF O=S(=O)(NCCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)c1ccccc1 28230158 MCBVAWRTWTVGED-UHFFFAOYSA-N 495.476 4.959 0 1 JJAF COc1cc(-c2csc3c(C(=O)O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C 28822573 MWJFNVFDZCFPPL-UHFFFAOYSA-N 472.526 4.996 0 1 JJAF CN(C)Cc1ccc(CCCCCCNC(=O)Nc2ccc(I)cc2)o1 28955723 HIKJNJKUTJXTLI-UHFFFAOYSA-N 469.367 4.870 0 1 JJAF Cc1nc2ccccc2nc1CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 55042579 GGYDWUZQZIPLKI-NDEPHWFRSA-N 455.558 4.619 0 1 JJAF CN(C)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2 71340873 GTSUXTZQMNAHNK-XZOQPEGZSA-N 485.980 4.571 0 1 JJAF Cc1cccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 73196523 UYBNRVROMAEROQ-SANMLTNESA-N 476.592 4.512 0 1 JJAF CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(Cl)s3)cc2)CC1 73387036 XXKHAVBPASXEKV-UHFFFAOYSA-N 485.009 4.754 0 1 JJAF COc1ccccc1CCNc1nc(N(C)Cc2ccccc2)nc2cc(OC)c(OC)cc12 82128345 WNAFUEBNGSRVRX-UHFFFAOYSA-N 458.562 4.947 0 1 JJAF COc1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H]2CCCC[C@H]2N3)c1 82205669 NNRGRGSDZMEPFV-JWQCQUIFSA-N 482.584 4.741 0 1 JJAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1cccc3ccccc13)[C@H](c1ccccc1)CN2 82208862 BDCBFJFHSPYSBU-SANMLTNESA-N 492.554 4.978 0 1 JJAF CN(CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1)c1nc2ccccc2o1 96934783 WGNLONBFDPOJER-UHFFFAOYSA-N 493.372 4.846 0 1 JJAF Cc1cc(C)cc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c4ccccc4nc-3c2O)c1 100705576 DKXOZXNXAYZOIN-UHFFFAOYSA-N 476.587 4.738 0 1 JJAF CC(C)C(=O)N1[C@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@H]1CC2 101129338 GGBWNPOUKFVSCD-FGZHOGPDSA-N 496.549 4.776 0 1 JJAF CSc1ncc(C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)n1Nc1ccccc1 103216234 LQXPMDUUHMHMLI-UHFFFAOYSA-N 484.622 4.618 0 1 JJAF COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1 103579456 SBNCLXSJVSEKIX-OAQYLSRUSA-N 462.531 4.949 0 1 JJAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CC(C)C)c1 105223459 FRUXUSTZARSOPR-BGYRXZFFSA-N 489.620 4.660 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCC[C@@H]1C2 113186581 FWTIOQJVMOWVJS-GOSISDBHSA-N 464.491 4.931 0 1 JJAF N#Cc1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)c(O)c2ccc(Oc3ccccc3)cc12 146697563 LSGSPXIRMZTZQG-NRFANRHFSA-N 471.444 4.689 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4nccs4)cc3)[C@@H]2c2ccccc2OC)cc1 169694878 IWHTVHQDOCLOMB-DNQXCXABSA-N 498.560 4.983 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCCC3)c2)nn1 199373299 DDYHLPUXNXOYOO-UHFFFAOYSA-N 471.565 4.776 0 1 JJAF CC[C@](c1ccc(C(F)(F)F)cc1)([C@@H](O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21 208052357 OFLUGYVSJQMIHS-ICSRJNTNSA-N 491.482 4.596 0 1 JJAF COc1cc(C(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 299851859 KTNOXFWJBJKQHH-NRFANRHFSA-N 474.513 4.741 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586945778 LPVMYISYMGRVFN-GFCCVEGCSA-N 473.904 4.668 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(Cl)ncc(C)c5[nH]4)[nH]c23)cc1 586953881 UNLUBFAGPCIDDD-UHFFFAOYSA-N 467.938 4.877 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Br)cc(F)c3[nH]2)cc1 587041856 GYCQRQLGKFPEKB-MRXNPFEDSA-N 450.333 4.751 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 587223363 CYTAPBWOHSTIRL-UHFFFAOYSA-N 485.260 4.843 0 1 JJAF O=C1c2ccc(O)cc2OC2([C@H]3C[C@H]2CN(C(=O)OCc2ccccc2)C3)[C@H]1c1ccc(F)cc1 587337692 MIZREBKOVDYIAC-RLSLOFABSA-N 473.500 4.918 0 1 JJAF C[C@H](n1cc(C(F)(F)F)ccc1=O)[C@@]1(/C=C/N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509209 RDCNRZXWKOJWDR-OKYWJZLESA-N 460.496 4.786 0 1 JJAF C[C@]1(c2cc(Br)cc3nc(N)oc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538734 BKOPVALOABLHND-VGOFRKELSA-N 467.275 4.755 0 1 JJAF COC(=O)c1cc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cnc1N 587579370 ZECCYZVZRSMGRO-DHLKQENFSA-N 468.465 4.526 0 1 JJAF NS(=O)(=O)c1ccc(Oc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605682 DQZYWVAKACRNSA-BVAGGSTKSA-N 489.505 4.535 0 1 JJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C[C@]3(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC3=O)c2c1 587642587 NIGRCYYUUWMHMW-DXPJPUQTSA-N 456.583 4.902 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(Br)c2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725491 QKHKYLAQEPSYSY-OVWNDWIMSA-N 489.154 4.831 0 1 JJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc21 587731116 KJJHXGBPRSDIKQ-IPQOISQHSA-N 463.322 4.704 0 1 JJAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587762071 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461.831 4.890 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCCCNC(=O)OC(C)(C)C 587867680 MLKFDPKKHHWLLA-UHFFFAOYSA-N 456.465 4.698 0 1 JJAF N[C@@H](CCN(Cc1ccccc1Oc1ccccn1)Cc1ccccc1Oc1ccccn1)C(=O)O 653760938 OGKRGHHJBKQKQZ-QHCPKHFHSA-N 484.556 4.865 0 1 JJAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653830231 QRDZUSAQYVDCFV-UDWHJFERSA-N 489.612 4.757 0 1 JJAF COc1cc(Cl)cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1OC(C)C 962699487 OPKUDOPAOYQTPE-AEFFLSMTSA-N 461.839 4.982 0 1 JJAF Cc1c(O)ccc2c1[C@@](c1cccc(C3OCCO3)c1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963487112 BSJYFQGBMOJISH-HFZDXXHNSA-N 499.485 4.656 0 1 JJAF CCOc1cc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1ccccc1 963629238 AXUZWBTZTSJKNP-XDBZFTIUSA-N 476.573 4.744 0 1 JJAF Cc1c(F)c(N)cc(C(=O)Nc2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl 1772585790 VKUIARDCYFJGLG-UHFFFAOYSA-N 496.970 4.593 0 1 JJAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)ccc3C)cc1CC2 1772627881 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CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1 13490283 MKTKDKIRZRZPCQ-DEOSSOPVSA-N 455.599 4.591 0 1 JJAF C[C@@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 15956785 SUSINELVNLFRLF-RXFWQSSRSA-N 492.417 4.905 0 1 JJAF biogenic CCCc1cc(OC)c(-c2cccnc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28249295 ATKQECBWLVDEBE-UHFFFAOYSA-N 478.556 4.767 0 1 JJAF CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 38150986 JNLRDLXILRYUQT-YXZUPANRSA-N 472.629 4.757 0 1 JJAF CO[C@@H]1C[C@@H]2[C@@](C)(C3=C1C(=O)O[C@H]3O)[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 40917950 AAGQILLTUBPRPF-VCZKCASYSA-N 474.638 4.784 0 1 JJAF in-vitro CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@H]2CCOC2)C1 40954214 BRHJAGJURCIHNQ-HBFSDRIKSA-N 466.466 4.914 0 1 JJAF CCN(CC)CCNc1nc(N2CCCc3ccccc32)nc(N2CCCc3ccccc32)n1 58603328 YBJOFNZHBVFMEI-UHFFFAOYSA-N 457.626 4.794 0 1 JJAF CC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl 73141774 ANNLTWJJMIEGMR-AWEZNQCLSA-N 469.925 4.988 0 1 JJAF Cc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)NCCc4ccc(F)cc4)cc3)c2c1 84596484 JMEPUOZEIFBUDS-UHFFFAOYSA-N 457.553 4.728 0 1 JJAF CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC[C@@H](C(=O)O)C3)cc2)s1 95560304 WNCNOVKBUUWQLZ-LJQANCHMSA-N 482.581 4.698 0 1 JJAF CCCc1c(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 101248206 ZIXBLFOQRRBLNG-UZEWVABRSA-N 481.681 4.879 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 103018674 SFXSYZVVJJLJLE-VVGNYVCESA-N 483.608 4.695 0 1 JJAF CCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(CC)c1CC(=O)O 113991125 NSCYGSAOMHTCEU-UHFFFAOYSA-N 459.468 4.954 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1noc(CN(C)C)n1 114820718 PWCBBEMFFOGHOA-UHFFFAOYSA-N 475.336 4.712 0 1 JJAF Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 147427750 SHMDJLNGCIDPTJ-AATRIKPKSA-N 485.049 4.981 0 1 JJAF [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCC(=O)NC)cc3)C2=S)cc1C(F)(F)F 167616283 LMJUCKHTHRCWPE-UHFFFAOYSA-N 486.519 4.996 0 1 JJAF CCOC(=O)c1c(NC(=O)[C@@H]2C(C)=NC(=S)N[C@@H]2c2ccc(CC)cc2)sc(C)c1C 169689863 ZIDUPRZLJFOITH-RTBURBONSA-N 457.621 4.749 0 1 JJAF COc1ccc(C(F)(F)F)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 205732024 MYSWDWTYUYBQPI-UHFFFAOYSA-N 471.482 4.502 0 1 JJAF CS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1 299819084 ADFZLEHLXBHSJB-UAPYVXQJSA-N 465.575 4.517 0 1 JJAF COc1cc(C2=NN(C(=O)c3ccc(F)cc3)[C@H](c3ccc4c(c3)OCO4)C2)cc(OC)c1OC 299852739 WWBZMORGCMYBMQ-FQEVSTJZSA-N 478.476 4.572 0 1 JJAF O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(O)cc2)nc1NC[C@@H]1CCCO1 299852918 ZJCUHIIRMSQNBU-HNNXBMFYSA-N 457.893 4.562 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 299873646 ACXRWPXTZXAFFW-CVCGSLCWSA-N 461.555 4.575 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(O)cc1 299874099 AVDMBMASDXZYKC-PAUMSXLNSA-N 453.535 4.721 0 1 JJAF Cc1c(Br)cc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2c1C 587019524 MTLLSXVDLRHPPH-UHFFFAOYSA-N 457.353 4.947 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(CC(=O)OCC)cc3[nH]2)c1 587049090 OORWZAZDHFGJHE-UHFFFAOYSA-N 470.957 4.632 0 1 JJAF Cc1csc([C@@](O)(Cc2nc3cc(Br)c(Br)cc3[nH]2)C(F)(F)F)n1 587094699 TUKWHXSJXPSJDV-ZDUSSCGKSA-N 485.123 4.845 0 1 JJAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc(I)cc2[nH]1 587166867 CGTSTRGIIVATSV-INIZCTEOSA-N 450.255 4.676 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(C)cc(F)c4[nH]2)cn3C2CC2)CC1 587172929 NSIPQWOCFLGNQP-UHFFFAOYSA-N 463.532 4.608 0 1 JJAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1 587185202 ZEKBIRYORMJKRS-LBPRGKRZSA-N 476.543 4.826 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(I)cc1)CC2=O 587470699 GRRKMTPTXUIQTI-QFIPXVFZSA-N 494.325 4.763 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589729 QJJNHFWHNXHIHP-HOFKKMOUSA-N 456.498 4.599 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(CC(=O)N2CCCC2)c2ccccc12 587594465 MHSYFIRDGYPZOA-NAKRPHOHSA-N 468.509 4.672 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1 587700007 LFTLQNUNHMZALR-ZDUSSCGKSA-N 451.767 4.907 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C\c1cccnc1)Oc1cc(O)ccc12 587778243 LVVOCAWVXKQWQA-JKORVEMCSA-N 453.311 4.900 0 1 JJAF CC(=O)Oc1ccc2c(c1)OC1=C[C@@]3(C=CC1=N2)N[C@@H](C)Cc1ccc(F)c(Br)c13 587789870 AUMNCTTZNKVJRL-DAOPMYJZSA-N 469.310 4.862 0 1 JJAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587791454 JSGUFXHENPWDHG-QRQCRPRQSA-N 450.348 4.658 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(OCC(=O)O)cc2)N1 587792989 MKCDGYOQNDRFHP-OYLFLEFRSA-N 470.338 4.878 0 1 JJAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587804294 ANLSJZOHBUOZPU-DMZKTXOQSA-N 450.348 4.876 0 1 JJAF Cc1cc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)s1 963197370 NWNZWKPLOHPSBH-IFXJQAMLSA-N 461.889 4.744 0 1 JJAF CCCCCOc1ccc([C@]2(c3ncco3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963237179 WUUKEDZTJDMQIQ-IGKIAQTJSA-N 457.530 4.683 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3ccc(C(=O)O)s3)nc(Cl)nc21 963913793 DKZZTNFYRQZLIY-SFHVURJKSA-N 469.954 4.678 0 1 JJAF CSc1ccc(/C=C2/C(C)=C(CC(=O)N(C)CCN(C)S(C)(=O)=O)c3cc(F)ccc32)cc1 1772579641 QPPVMKOFWCQRLY-HMAPJEAMSA-N 488.650 4.615 0 1 JJAF Cc1ccccc1-c1ccc2c(c1)c(F)nn2-c1cc(F)c(C(=O)NS(C)(=O)=O)cc1Cl 1772588966 RJFMXHKHXJIREK-UHFFFAOYSA-N 475.904 4.622 0 1 JJAF CCC(C)=CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@@H](C)[C@H]1O 2356424813 VXJGQQSJNMCYDY-RUQTYRCDSA-N 464.643 4.989 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)C=Cc5ccccc5)[C@@H]4CC1)[C@H]32 2356495971 NUCTZCUWTKEPJD-UDKDNODWSA-N 486.612 4.573 0 1 JJAF COC(=O)[C@H](C)[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356713325 FNDRZDUMEXJAGR-SNONBBRMSA-N 482.573 4.610 0 1 JJAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C=CC=CC(C)=C1 2356761240 QWTFNMWXRBGSIN-UZSVIBPSSA-N 467.650 4.624 0 1 JJAF O=S(=O)(O)[C@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2)cc1 2356821372 FZYDIOYLTXYYQI-FTJBHMTQSA-N 468.571 4.840 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 12727082 QMLONRSHUXDIFQ-SANMLTNESA-N 466.509 4.734 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccsc2)cc(OC)c1 772419 GFVFLUXQWVYJPO-FYYLOGMGSA-N 470.978 4.869 0 1 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 776062 CCAABUUYJXJVHC-UYAOXDASSA-N 450.501 4.598 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCOc1ccccc1 4310581 DQIIPEIQBGEHAS-DQEYMECFSA-N 454.567 4.913 0 1 JJAF C/C=C\[C@H](CC(=O)NCCc1cn(C(=O)OCc2ccccc2)c2ccccc12)CC(=O)OC 5923576 JCHSFHOCEMWGDI-BMQXQFJCSA-N 462.546 4.630 0 1 JJAF O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3Cl)C2=O)cc1 13440330 ZWTVEFPOKCKQCX-UHFFFAOYSA-N 486.952 4.941 0 1 JJAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cnco3)n2)CC1 13797257 IWSQYCLFGIYRMU-UHFFFAOYSA-N 463.340 4.778 0 1 JJAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccc(Cl)c3)CC(=O)N21 15953996 IXKZXRVBXYMGOK-YIXXDRMTSA-N 485.971 4.715 0 1 JJAF biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4Cl)CC(=O)N32)c1 15954213 GLQXWERUCIVMMQ-SHQCIBLASA-N 485.971 4.715 0 1 JJAF biogenic CC(C)c1ccc(N(C)C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)cc1 20104071 ZDXJAHUTBDXCHM-UHFFFAOYSA-N 466.589 4.751 0 1 JJAF Cc1ccc(CN2CC[C@@H](CNS(=O)(=O)c3ccc(-c4cc(C(F)(F)F)no4)s3)C2)cc1 20581212 RJTJXXSMCONOOQ-INIZCTEOSA-N 485.553 4.531 0 1 JJAF CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc(Cl)c1 26482115 ZEHNGBLRTAKCRZ-JOCHJYFZSA-N 485.968 4.512 0 1 JJAF COc1ccc2c(c1)CN(C(=O)CCN1CCCC[C@@H]1c1nnc(Cc3ccccc3)o1)CCS2 35283938 WJPALUSQGXATFI-HSZRJFAPSA-N 492.645 4.721 0 1 JJAF CN(C)C[C@@H]1CNc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1 38149722 KSKTVNDBBQXHSL-KRWDZBQOSA-N 452.967 4.502 0 1 JJAF CCNCCN1CN(c2ccccc2)C2(CCN([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40899640 SPEMYEUTUHZLSU-SANMLTNESA-N 460.666 4.550 0 1 JJAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(CN2CCS(=O)(=O)CC2)s1 82151709 WGXBHRVGEZCNPG-UHFFFAOYSA-N 456.033 4.573 0 1 JJAF CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)C(CO)(CO)[C@@H]2CC4)O1 85724488 PGCCXLDWXXFVMP-XEJPXPGQSA-N 474.682 4.568 0 1 JJAF Cc1ccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4ccccc4)cc3n2)o1 95570720 KPIDIJWBKFPBJV-UHFFFAOYSA-N 453.502 4.520 0 1 JJAF COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(OCC(=O)O)c(OC)c3)C2)cc1 103172831 RSMKTPBXWVSGFK-QFIPXVFZSA-N 494.931 4.812 0 1 JJAF CN(C)C1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1 103250575 BZVPRPREGRBRHR-UHFFFAOYSA-N 478.000 4.527 0 1 JJAF C[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 137624065 DDUGSCXKUOFBQJ-GEKKQYQWSA-N 450.704 4.915 0 1 JJAF O=C(c1ccc(Oc2ncccc2C(=O)NC2Cc3ccccc3C2)cc1)c1nc2ccccc2[nH]1 139201187 MJFBKCGSTVHJGJ-UHFFFAOYSA-N 474.520 4.878 0 1 JJAF CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)C[C@@H](C2CCN(Cc4ccccc4)CC2)O3)CC1 169335988 VYSGCRDWVFIYTA-NDEPHWFRSA-N 480.674 4.731 0 1 JJAF O=C(N[C@H](CCO)C1CC1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710626 CZTIDWZWCCSVHA-RTWAWAEBSA-N 450.560 4.893 0 1 JJAF COc1cc(CCC2=NC(=O)N[C@@H](c3ccccc3)[C@@H]2C(=O)CCc2ccc(O)cc2)ccc1O 169729745 NBWHYJHQFOWTJH-SVBPBHIXSA-N 472.541 4.763 0 1 JJAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ncc(C(F)(F)F)cc3Cl)cc1)C2 213213954 RQTWIPLPUQBLIX-CQSZACIVSA-N 454.792 4.503 0 1 JJAF COC(=O)CC(=O)OCC1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1 238736692 SHDHNUXBXFISIW-VWEGEPFXSA-N 460.567 4.641 0 1 JJAF COc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)ccc1F 299860049 GKCODWZYBBSBPW-UHFFFAOYSA-N 460.465 4.582 0 1 JJAF COc1cc(COCc2cn(Cc3cc(-c4ccc(F)cc4)cnc3Cl)nn2)cc(OC)c1OC 299861136 KNMQAZYVDPIQGD-UHFFFAOYSA-N 498.942 4.924 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299881790 OQWIKVVZNIUXKM-NGYIFUPDSA-N 487.358 4.944 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)nc2c1 586915753 RIEWTHLEDWFSOA-UHFFFAOYSA-N 467.275 4.880 0 1 JJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(C(=O)N(C)C)cc4[nH]3)c(=O)oc2c1C 586918630 PQQOUIMGOIINQT-UHFFFAOYSA-N 459.546 4.924 0 1 JJAF CCCCOc1cc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c2cc1Br 586940933 KTTQLTBVWCKNSN-PKNBQFBNSA-N 478.412 4.903 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)C[C@H]2CCCC[C@H]21 586959388 KHCUQSWIGOPSIT-BNOWGMLFSA-N 453.461 4.814 0 1 JJAF O=C(O)c1cc(Br)cc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12 586998811 PBJFDTZHJQECLY-UPHRSURJSA-N 466.085 4.685 0 1 JJAF O=C(Nc1ccc(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1)c1ccc(Br)o1 587006737 ASSPHVFRMDFZGW-UHFFFAOYSA-N 466.217 4.522 0 1 JJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587198064 FWTISCTVYPYHOQ-UHFFFAOYSA-N 465.307 4.549 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345660 JIPGRTWGEVTXKB-GKRYNVPLSA-N 473.544 4.975 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1 587408073 DPBQZBNQHSKEGX-QHCPKHFHSA-N 454.548 4.574 0 1 JJAF CNc1ccc(Br)c2c1[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)c1ccccc1C2=O 587417903 QLTPJCGFOCRNFW-PUAOIOHZSA-N 476.326 4.735 0 1 JJAF COC(=O)c1c(-c2ccc(Cl)cc2)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n(C)c1C 587422409 PLWWAQVHHMPCAJ-OSPHWJPCSA-N 451.906 4.938 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)(c1cccc(Br)c1F)CC2=O 587467851 SWWXXXXYXSVMEC-NRFANRHFSA-N 451.288 4.670 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc(I)c(OC)c(OC)c1)CC2=O 587471319 KXFKXGASZKNPAA-KRWDZBQOSA-N 468.287 4.673 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)cc1OCCCO 587538231 DMENGYZKMGOCNX-NFBKMPQASA-N 471.303 4.619 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c[nH]c3ccc(Br)cc3c2=O)N1 587678781 CZVFKZVZUNWUNS-FVINQWEUSA-N 480.175 4.990 0 1 JJAF 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CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SCC(=O)OCC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28000075 FSGZFSRKWFQNNZ-RWWCJPMWSA-N 468.656 4.644 0 1 JJAF O=C(O)c1cn(C2CC2)c2cc(N3CCc4sc(Br)cc4C3)c(F)cc2c1=O 28821939 IPEGSZZRMPOYNS-UHFFFAOYSA-N 463.328 4.560 0 1 JJAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1 28887205 SKNMBSOAQOXCLB-UHFFFAOYSA-N 465.981 4.861 0 1 JJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCCc1c[nH]c2ccccc12 29568812 CIYKHIHQWBCGKL-NDEPHWFRSA-N 494.595 4.888 0 1 JJAF CC(C)CCC[C@H](CCC[C@@H](C)CCC[C@H](C)COS(=O)(=O)O)COS(=O)(=O)O 40873491 WOCUWJQHAIJZGY-GBESFXJTSA-N 460.655 4.681 0 1 JJAF biogenic CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCC(C)(C)N)cc2)cc1 49032235 QTYYPJFYXOAYKC-UHFFFAOYSA-N 460.644 4.859 0 1 JJAF COCC[C@H](C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 49037465 QAOGQNRLWKYNAK-ZENOOKHLSA-N 467.374 4.712 0 1 JJAF CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C(F)(F)F)c2C)cc1 72181447 SPHSDWQWEHPJGB-NRFANRHFSA-N 491.554 4.837 0 1 JJAF NC(=O)[C@@H](NC1CCC(c2ccccc2)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 73167919 WPUAOKZCSJTXMC-KZFMZBPRSA-N 499.577 4.526 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069437 FIKWMHPIUXANGW-QFIPXVFZSA-N 470.683 4.681 0 1 JJAF O=C(OCCCCn1c(-c2ccoc2)nc2c(NCCc3ccc(F)cc3)ncnc21)C(F)(F)F 82187155 NFJAVSQLUMNFED-UHFFFAOYSA-N 491.445 4.766 0 1 JJAF COCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82219820 DKVUEBOSEKYRQN-UHFFFAOYSA-N 476.533 4.858 0 1 JJAF CSCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C 82220231 FZQNWORZZNZSSY-PKTZIBPZSA-N 499.677 4.699 0 1 JJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Cl)c(F)cc2-c2ccn[nH]2)cc1F 95581276 MCODTQWZZYNMRG-UHFFFAOYSA-N 487.872 4.592 0 1 JJAF CC(C)[S@](=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl 95601777 AOFYFTAGKYSWGM-UUWRZZSWSA-N 499.084 4.881 0 1 JJAF O=C(Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1)c1cccs1 100373247 SSLHKNBKUBAHJY-OKILXGFUSA-N 488.245 4.919 0 1 JJAF in-man Cc1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)nn1-c1ccccc1 103256232 MZTUKIVBKFNLSN-UHFFFAOYSA-N 493.527 4.617 0 1 JJAF C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 104523256 PZYPJPFZTYJYIY-YZMREBHCSA-N 478.633 4.699 0 1 JJAF COc1cc(CCC(=O)[C@@H]2C(CCc3ccc(O)cc3)=NC(=O)N[C@@H]2c2ccccc2)ccc1O 169729757 LMMIIMCHZOQQFZ-RRPNLBNLSA-N 472.541 4.763 0 1 JJAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953508 DSMPUNNKYCFRLT-RBYKYKMOSA-N 475.582 4.800 0 1 JJAF in-vitro COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1 254005514 VCCYTIFUNPMUAI-OJJQZRKESA-N 453.671 4.805 0 1 JJAF Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 261117076 IXXCXSCVPBOHSP-KRWDZBQOSA-N 460.905 4.767 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(-c2nnc(C)o2)c1 261135427 LYPGJMMCJQTZDM-FQEVSTJZSA-N 492.919 4.715 0 1 JJAF Cc1ccc2c3c(cc(-c4ccc(OCC(=O)N5CCOCC5)cc4)nc13)-c1ccccc1C2=O 587096709 JQELMHVCBFLAAI-UHFFFAOYSA-N 464.521 4.659 0 1 JJAF Cc1cc(Br)cc2c1NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587320593 BABGSAPYQFUUAR-WMZHIEFXSA-N 468.278 4.809 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1S(=O)(=O)C(F)F 587327074 DSJBPGGVBWBXIK-URXFXBBRSA-N 492.471 4.811 0 1 JJAF COc1cc([C@@H]2Oc3cc(C)c(C)cc3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)ccc1O 587407657 DOEBRGPGXCFXBJ-SVBPBHIXSA-N 459.498 4.629 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccc(O)cc1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587407973 KBYYNDNZRRCZSC-GDRRSRKRSA-N 471.509 4.599 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2I)CC(=O)c2ccc3c(c2O1)CCCC3 587505356 LXWPCXMKPOTCHI-HSZRJFAPSA-N 490.337 4.984 0 1 JJAF COC(=O)C[C@@]1(Cc2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545102 GESUBCUOZRBBDN-ZJSXRUAMSA-N 472.415 4.917 0 1 JJAF NC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587549975 UNAKPONIPWMXMN-BKMJKUGQSA-N 474.900 4.572 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc(I)c2)N1 587737707 GPBMHVMXFRHUTK-ZKANADHPSA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2CCOCC2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587751688 YTESCYWQLOUROD-DJEJFTSGSA-N 471.411 4.658 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)N1 587770506 QQNYNFTXEYHCRJ-LTJFPGKXSA-N 499.421 4.669 0 1 JJAF Cc1ccc2nc(N3CCCCC3)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587796207 PNOUZILLYWSFBM-OYHNWAKOSA-N 485.401 4.518 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cccc(C(=O)O)c12 587830011 ZVPZZENLWSHWTN-MCFWBGNESA-N 466.306 4.657 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc3c(c2)OCCO3)(c2ccccc2C(=O)O)N1 587833334 FZQOEJKUYLHKQN-DLUDVSRJSA-N 498.348 4.884 0 1 JJAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587961343 FMHYVURJDAZQRI-STQMWFEESA-N 451.470 4.540 0 1 JJAF O=C1C[C@]2(C[C@H](c3cc(F)ccc3F)[C@H]1n1cncn1)NCCc1cccc(-c3ccccc3)c12 962670293 RFUVPPXGDCDGIN-QPVYNBJUSA-N 470.523 4.952 0 1 JJAF O=C1Nc2ccccc2N/C1=C/[C@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760599 GKGCYWGXFAKWPC-DYZUAZJWSA-N 463.459 4.524 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@@](c2ccc(CN3CCC3)cc2)(c2ccccc2F)N1)C(F)(F)F 962769629 SRTWWDBHLYEFAO-RSXGOPAZSA-N 468.494 4.969 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C[C@@H](C)N[C@@H](C1CC1)C2 962985238 BUJFAQRNMXPNSG-MVIMSGIFSA-N 497.035 4.761 0 1 JJAF Cc1cc(F)ccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12NCCc1c(C(=O)O)cccc12 963128453 AINZQMXXPZJTDC-NVQXNPDNSA-N 454.542 4.598 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccc(-c3ccc(C(=O)O)cc3F)cc1)NCC21CCOCC1 963187259 IELKDNOVSAUTKY-VWLOTQADSA-N 477.532 4.949 0 1 JJAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc3ccccc3n1)n2CCN1CCOCC1 1772588930 QCULFNBKMKGGFI-UHFFFAOYSA-N 481.600 4.974 0 1 JJAF COc1cc(Nc2ncnc3c(NC(=O)c4cc(=O)c5ccccc5o4)cccc23)cc(OC)c1 1772654779 RXCJPQQUAGKHCF-UHFFFAOYSA-N 468.469 4.749 0 1 JJAF O=C1c2cccc3cccc(c23)C(=O)N1CCCCNCCCCNCCCCNC1CCCCC1 1857536844 BVCSZLNVENZFRX-UHFFFAOYSA-N 492.708 4.878 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3C)nc3ccccc32)c1 1857647470 KEJDOBMFVOHBFX-UHFFFAOYSA-N 465.600 4.929 0 1 JJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356317749 PTYHGPRKRJVNOI-DGTDXKCZSA-N 469.695 4.735 0 1 JJAF CCOC(=O)c1c(SCCN2CCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 5582797 DXARGSBGLDYEJZ-UHFFFAOYSA-N 481.643 4.722 0 3 JJAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2OC)cc1 770114 TZOYYZGYVHLXKU-AHKZPQOWSA-N 473.573 4.568 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 3964594 UDAWXCPADPCVBL-UFPGJGBJSA-N 476.598 4.907 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153386 NENPQQHEARHOBM-VJPXLHPWSA-N 458.558 4.750 0 1 JJAF Cc1cc2c(cc1/C=C/c1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2 13815853 NCSPDGBPJJGGDT-ONEGZZNKSA-N 483.365 4.815 0 1 JJAF O=C(CCS(=O)(=O)c1ccc(Br)s1)NC(c1ccccc1)c1ccccc1 20137299 XPROTBKDEYWTFG-UHFFFAOYSA-N 464.406 4.580 0 1 JJAF CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)nnc12 20530619 DVGYWYKSFIHGEX-IHAPDJFTSA-N 495.693 4.806 0 1 JJAF C[C@H](CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](NCCCNCCCCN)C[C@@H]1C[C@H]3F 28705450 GACNKXBDAFNARY-GGBKSGMNSA-N 479.769 4.899 0 1 JJAF CCc1ccccc1N(Cc1nnc(Cc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1 28823312 YVLOEICBTZELAN-UHFFFAOYSA-N 477.586 4.935 0 1 JJAF O=C(Nc1ccc(C2=N[C@H]3CCCC[C@@H]3N2)cc1)Nc1ccc(C2=N[C@@H]3CCCC[C@@H]3N2)cc1 45334888 DKIHYJOGIHSZFB-NEWJYFPISA-N 456.594 4.653 0 1 JJAF CC(=O)Nc1ccc(CN(C)C2CCN(c3cc(NC(=O)c4cccc(C)c4)ccn3)CC2)cc1 45339075 OVQIPEDQYHVDOZ-UHFFFAOYSA-N 471.605 4.702 0 1 JJAF Cc1ccc([C@@H]2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1 53314460 BAGBEDITHGNDKC-INIZCTEOSA-N 453.203 4.915 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CN5CCN(C(=O)c6ccccc6)CC5)CC[C@@]43C)[C@@H]1CCC2=O 72113326 AEVKQYRYBUUHDU-FGPHBKPNSA-N 492.704 4.787 0 1 JJAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(F)cc1Oc1cccc2ccccc12 72176534 BWAPIWMIADVOET-UHFFFAOYSA-N 480.517 4.745 0 1 JJAF CCCN(CC1CC1)c1nc(NCc2cc(OC)cc(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066486 ONWWVPVRMUSHHK-UHFFFAOYSA-N 479.581 4.928 0 1 JJAF O=C(OCCCCn1c(-c2ccoc2)nc2c(NCCc3cccc(F)c3)ncnc21)C(F)(F)F 82179563 DJQUWPHLVTVPEK-UHFFFAOYSA-N 491.445 4.766 0 1 JJAF COc1cc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2C[C@H]2CCCO2)ccc1O 82181088 BUTMZGOKNKOWPT-GOSISDBHSA-N 465.941 4.652 0 1 JJAF C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCCc1ccccc1 85595311 OFLUMOXTGRVNGQ-IFNPFQLYSA-N 478.541 4.585 0 1 JJAF biogenic,in-vitro CCCc1cn([C@H]2C[C@@H]3O[C@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccc(OC)cc3)cc2)nn1 95795959 BPPQTMDLMWFEFZ-YTRKHUOHSA-N 491.632 4.778 0 1 JJAF CC1(C)CCN([C@@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c21 101668339 VCUKLUXLHVYSAD-BHNOCKQHSA-N 473.539 4.954 0 1 JJAF COc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 195393229 BSYFUQNCCCAEFZ-UODIDJSMSA-N 478.568 4.549 0 1 JJAF COc1ccc(NC(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)cc1 200297949 HVQGZWAEQHLJJJ-ZVUIFXONSA-N 483.657 4.652 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CC[C@H]4[C@@H]4CCCN(C(C)C)C4)cc2OCC3)n(C(C)C)n1 204419961 VLDJODFQUZPPJA-BWKNWUBXSA-N 489.668 4.789 0 1 JJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@](C)(CC(=O)O)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 257506533 OTCSBULKTTUVHL-HVNAXBPPSA-N 460.611 4.649 0 1 JJAF endogenous,in-man CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)ncc(Cl)c4[nH]3)cc2)cc1 586944192 NPTBAPOOZNVZGT-UHFFFAOYSA-N 475.357 4.613 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@@H](C)O1 586967759 DDRVTLWKBVFSQR-CHWSQXEVSA-N 474.512 4.826 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(F)cc(C(=O)O)c2[nH]1 586998182 ZDXMIYKLKOZOAB-OAHLLOKOSA-N 492.345 4.841 0 1 JJAF COc1cc2c(c3c1[C@]1(CC(=O)c4cc(C)cc(N)c4O1)c1c(O)cccc1O3)[C@H]1C=CO[C@@H]1O2 587407326 HAYYDNVBROIZAS-CVCVSWMRSA-N 471.465 4.652 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1I)[C@@H](C2)C3=O 587429395 UXHWKKNJUCNBPR-YVEFUNNKSA-N 471.088 4.551 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1c(Br)cccc1N1CCN(C)CC1)CC2=O 587455503 CJXUIBKGGTWJMJ-OAQYLSRUSA-N 459.384 4.566 0 1 JJAF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)C(Cl)(Cl)Cl 587545603 RTOGCXFFDMUZPP-VQIMIIECSA-N 466.704 4.987 0 1 JJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1I 587567256 CKXMMKFHPTXDFA-WIYYLYMNSA-N 474.250 4.708 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(F)cccc1I 587569037 JUOLMATVXZUTFK-XLIONFOSSA-N 462.214 4.839 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587792115 AIPSZAMWYAOYCE-IQMFZBJNSA-N 462.359 4.505 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](c3ccccc3)Cc3nc(N)sc32)N1 587857454 KITJKXIEGGIRQA-SIMDFCGZSA-N 458.400 5.135 0 1 JJAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc2cccc(O)c2o1 621428639 QQCPYMVRNBCBLW-PQORCFSTSA-N 461.539 4.857 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc31)N(C)[C@@H](C)C2 962634393 VMMVWDFHMPNKLX-BYINOTAFSA-N 494.632 4.986 0 1 JJAF CCOc1cccc2ccc([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)nc12 963180464 LUMWTBHCKVNUHS-MGPUTAFESA-N 450.844 4.994 0 1 JJAF CN1Cc2c(C3=CCN(C4CC(CC(=O)O)C4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772644983 SLZZIVJLQCGOMW-UHFFFAOYSA-N 464.516 4.800 0 1 JJAF CN(C)[C@H]1C[C@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772656677 PKAATSWJNNGZGG-UGKGYDQZSA-N 451.954 4.631 0 1 JJAF CC(C)CCC[C@@H](C)CCC[C@H](C)CCOc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857584076 WSVMZTXPGAMTSM-UXHICEINSA-O 494.526 4.693 0 1 JJAF CC(C)CNc1nccc(=NCCCN[C@H]2CCCc3c2[nH]c2ccc(Br)cc32)[nH]1 1857592688 ZEHWJBDNEOMKRH-FQEVSTJZSA-N 471.447 4.679 0 1 JJAF COc1cc(-c2cnc3c(=Nc4cccc(OC(F)(F)C(F)F)c4)[nH]ccn23)cc(OC)c1OC 1857616516 RWISTJSIADVGMQ-UHFFFAOYSA-N 492.429 4.824 0 1 JJAF CCCn1cc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)C(C)(F)F)ccc32)ccc1=O 1857645630 UXDVXFZEKZMSQX-BVZFJXPGSA-N 494.542 4.877 0 1 JJAF COCCC[C@@H]1Oc2ccc(OC)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC3CCCC3)cc2[C@@H]1O 2356360697 LTZUTNPQMVWMEZ-LSNQXMIESA-N 484.589 4.596 0 1 JJAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO 2356465117 HHTCBMYCYFBNGN-BWLIEHTQSA-N 474.726 4.795 0 1 JJAF CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCCC(C)C 203464359 KBXQGIUZOJSEMK-LXFBAYGMSA-N 484.637 4.604 0 3 JJAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 777012 FRUXDNWKECFHGM-JTHBVZDNSA-N 485.694 4.825 0 1 JJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 4416671 ZENRMYLUYGIYJQ-PNUUQPALSA-N 492.660 4.533 0 1 JJAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccc(F)cc1)C(=O)O 13781075 ZWPXZNPPOVGGCB-YKSBVNFPSA-N 466.933 4.681 0 1 JJAF CCN(CC)CC/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964842 DLHNFFSTMNJAOX-LCYFTJDESA-N 456.608 4.810 0 1 JJAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N12 15954423 UIDYWNZFXXTIGB-YWEHKCAJSA-N 483.543 4.591 0 1 JJAF biogenic NCCCCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C(=O)c2ccccc2)Cc2ccccc21 26658100 MYNLGMHVEFJZHC-NDEPHWFRSA-N 480.612 4.897 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1cccc(C)c1)C(=O)O 27428878 WIMKUMQZGRXRCD-QHCPKHFHSA-N 450.560 4.572 0 1 JJAF Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3c2[nH]c(=O)n3C)c2ccccc12 49071690 BRIAJUSRRXNGGO-UHFFFAOYSA-N 485.548 4.882 0 1 JJAF CCCCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081135 ANWLCYQFPMQYDR-OAQYLSRUSA-N 467.591 4.588 0 1 JJAF COc1ccc(CCNc2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3n2)cc1 82128292 LDIRTAHWCLYOKN-UHFFFAOYSA-N 458.562 4.965 0 1 JJAF C/C=C(\C)C(=O)OC[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)OC[C@@H]1Cc1ccc(OC)c(OC)c1 86043650 ZODXGUUEHGOUMO-MTKCUJDRSA-N 470.562 4.777 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccccc3F)CC2)C1 96285145 XEBPYVYDFYNHAK-UHFFFAOYSA-N 465.447 4.885 0 1 JJAF CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O 98208890 HCEPAGMKRSAQJJ-UHFFFAOYSA-N 477.561 4.724 0 1 JJAF in-vitro CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(Br)cc2)nn1C 103177464 KLCCSPDGLWPZMC-XMHGGMMESA-N 457.324 4.589 0 1 JJAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1ccc(Cl)cn1 118401331 IPFJWILEQTTXKZ-LJQANCHMSA-N 454.868 4.650 0 1 JJAF Brc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1cc(C2CC2)[nH]n1 136872019 WWUARFCIKNJNGB-UHFFFAOYSA-N 452.316 4.850 0 1 JJAF O=C1[C@H](Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1 147021796 SRWLICJRDMXXGV-UCNVEGJOSA-N 456.377 4.833 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4cccc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169290979 SFXSYZVVJJLJLE-DBWMAIQBSA-N 483.608 4.695 0 1 JJAF COc1ccc(Cc2nn3c(-c4ccc(OCCN5CCCCC5)c(C)c4)csc3nc2=O)cc1 169341229 JJGHOHMKSOUTAV-UHFFFAOYSA-N 490.629 4.591 0 1 JJAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 169358170 UXVXSJBUVDBIMX-IVWYGKIASA-N 498.671 4.680 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169695221 VTCGDJQFSWDBMP-ZEQRLZLVSA-N 474.557 4.595 0 1 JJAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4cc(Cl)ccc4[C@@H]3C2)CC1)c1ccccc1 253706626 SBWHRYGCOLHDTI-CWGXUGAXSA-N 486.081 4.915 0 1 JJAF COC(=O)c1cc2[nH]c(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)nc2cc1OC 586967856 GGTLWCMWHNWMSD-UHFFFAOYSA-N 484.965 4.670 0 1 JJAF CCOC(=O)/C=C/c1cc([C@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587432194 UYHDQILFTJDGCF-INVPPGRLSA-N 457.526 4.610 0 1 JJAF COc1cc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)cc1Cl 587546482 REESXOZFNDTZOP-WIOPSUGQSA-N 483.904 4.812 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CC1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593555 KHHHWRKKCSZEOB-VGHFDIDSSA-N 451.519 4.760 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587608504 RIDQNZMOMZBDSK-SHQCIBLASA-N 493.581 4.690 0 1 JJAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587713859 DCGMDSLIXAFLCA-WVDJIFEKSA-N 460.265 4.541 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(I)c1O 587738391 NYEJAEZBGJHJQV-ZKANADHPSA-N 492.126 4.531 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2Oc2ccc(S(N)(=O)=O)cc2)N1 587840871 NNHUUROLJVZXJF-XMHCIUCPSA-N 491.382 4.652 0 1 JJAF COP(=O)(C[C@@]1(COc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21)OC 587849093 JNECSSCPRAAEEX-JLTOFOAXSA-N 472.291 4.883 0 1 JJAF O=C(Cn1cccc(NCc2cccc(Cl)c2)c1=O)NCc1ccc(Cl)c(Cl)c1 653710323 WDKGAVMGWIOAHA-UHFFFAOYSA-N 450.753 4.737 0 1 JJAF CCOC(=O)CCCCC[C@]1(c2cccc(CN3CCOCC3)c2)NCCc2ccc(F)c(C)c21 962296312 FZCATXKXNDSMCI-GDLZYMKVSA-N 482.640 4.869 0 1 JJAF O=C1[C@@H](Cc2ccccc2)[C@]2(C=CN1CCc1cnc[nH]1)c1ccsc1CCN2Cc1cccnc1 962995201 MNPQXTKPQRWNHA-UHSQPCAPSA-N 495.652 4.577 0 1 JJAF Cc1ccnc2c1CCN[C@]21C=CN(Cc2ccncc2)C(=O)[C@H]1Cc1ccc(Cl)cc1Cl 963087738 LMQICQCRMKMOEG-GJZUVCINSA-N 479.411 4.848 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(Cl)s2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173348 LAVARKWZWLNTNW-VOJFVSQTSA-N 482.307 4.869 0 1 JJAF Cc1cc2c(cc1O)[C@H](c1c(Oc3ccc(F)cc3F)n(C)c3ccccc13)N[C@H](C(=O)O)C2 963486997 ARCZQMIRIMMKTA-YADARESESA-N 464.468 4.951 0 1 JJAF COc1ccc(C2=COc3cc(OC)c(Cl)cc3[C@]23N[C@H](C(=O)O)Cc2cc(C)c(O)cc23)cc1 963505686 CQYFGTDUYZFVSW-CUNXSJBXSA-N 493.943 4.647 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccc2c(c1)sc(=O)n2C 963905689 ZTHDGTFIMYTCBF-VGOFRKELSA-N 468.575 4.634 0 1 JJAF COc1ccc(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(=O)N3CCCCC3)cn4C)n2)cc1 1772620352 LKVGTALLIUFXBD-UHFFFAOYSA-N 469.545 4.583 0 1 JJAF CC(C)CNc1nccc(=NCCCN[C@@H]2CCCc3c2[nH]c2c(Br)cccc32)[nH]1 1857551702 TYZUNLLOAXHRAO-LJQANCHMSA-N 471.447 4.679 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5C(F)(F)F)cc4)c12)CCC3 1857560843 KYUYURCGRWXDRD-UHFFFAOYSA-N 469.442 4.661 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2C)cc1 1857567450 JMCKPXRCTKOASH-BHIFYINESA-N 461.649 4.898 0 1 JJAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)c2ccco2)c1 1857570579 VLUDNBCCIGBDDB-QEIWAGNOSA-N 463.622 4.812 0 1 JJAF COc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3ccnc(Nc4ncccn4)c3)c2)cc1OC 1857631062 DCVDIUDYOUIQBI-GOSISDBHSA-N 485.544 4.702 0 1 JJAF CC1=C2C3=C(CC[C@]2(C)[C@H]([C@H](C)O)C1)[C@]1(C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)C(C)(C)[C@@H]1CC3 2356381153 BITGCGQAARSJKH-MJWJGWFNSA-N 474.682 4.936 0 1 JJAF C[C@H]([C@H](O)C(=O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356866498 WFHRWOIAZZXVEL-DLPYQNTGSA-N 488.709 4.859 0 1 JJAF C[C@@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccc(-c2ccccn2)cc1 61896425 YPPXHEMMEXMJPQ-DEOSSOPVSA-N 450.380 4.792 0 3 JJAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NCc2cccs2)C1 61923434 ZLXVBJGCOSVWPA-NRFANRHFSA-N 471.667 4.636 0 3 JJAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1 776134 VPTIGIFFRZQCIU-DEOSSOPVSA-N 450.579 4.972 0 1 JJAF CCCOc1ccc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 1813153 SLBDIKQCLJYYJF-BJKOFHAPSA-N 488.496 4.683 0 1 JJAF C[C@H](NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)c1ccccc1 2111070 VJJSRRJGBCLQKG-RBSBEOHCSA-N 478.552 4.899 0 1 JJAF biogenic CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4052103 VFRPHRHTNGEZKS-SQHAQQRYSA-N 474.557 4.553 0 1 JJAF O=C(NCCCN1CCCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4205993 XTBFVMRAFGPVGO-UNMCSNQZSA-N 464.368 4.826 0 1 JJAF O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1 13525839 BJILZOKLMRTDFN-UHFFFAOYSA-N 457.405 4.874 0 1 JJAF O=C(/C=C/CN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863673 WFWOGZGJIURUFA-GORDUTHDSA-N 484.423 4.679 0 1 JJAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(CC=C(C)C)ccc2c1[C@H](O)[C@@H]1NC(=O)[C@H](C)NC1=O 14855829 FAJDKWDVIHHSTP-WDNCENIBSA-N 477.649 4.685 0 1 JJAF biogenic COc1ccc2c(C(=O)N(CC(=O)O)C(=O)OCc3ccccc3)cccc2c1C(F)(F)F 26497433 OTIUWWUYCBHNSA-UHFFFAOYSA-N 461.392 4.731 0 1 JJAF CN(C)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28903101 NLZSXRKDMHPVOQ-UHFFFAOYSA-N 498.610 4.536 0 1 JJAF COc1ccc(CCN2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)cc1 29564387 KDJALIPLYADSQX-UHFFFAOYSA-N 459.569 4.746 0 1 JJAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 34581130 SLOJLKRVUQPACK-TZIWHRDSSA-N 456.550 4.665 0 1 JJAF Cc1ccc(S(=O)(=O)N(C)CCCN(C)c2nc(-c3cccs3)nc3ccccc23)cc1 36382098 BHCSRZDAZDRTLR-UHFFFAOYSA-N 466.632 4.814 0 1 JJAF Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1F 40387646 HMQBUDRQGREUIR-UHFFFAOYSA-N 456.521 4.737 0 1 JJAF COc1ccc(OCCN(CC(=O)NCc2ccccc2Cl)Cc2ccc(F)cc2)cc1OC 40421078 JCHRFDGINXJKFH-UHFFFAOYSA-N 486.971 4.694 0 1 JJAF O=C(O)c1cc(N(Cc2ccc(Br)s2)Cc2ccc(Br)s2)n[nH]1 43059908 XTRPMODDYDRAEM-UHFFFAOYSA-N 477.203 4.963 0 1 JJAF Cc1cc(OC[C@@H]2Cc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21 72110804 JEORYEVIWMUWRC-NRFANRHFSA-N 455.510 4.956 0 1 JJAF COc1ccc(CCNc2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3F)n2)cc1 82152671 BWPHSZFVXBNGMJ-UHFFFAOYSA-N 456.521 4.876 0 1 JJAF COc1cccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1 96271806 GQCTVNROIUWJCC-UHFFFAOYSA-N 477.923 4.941 0 1 JJAF Cc1[nH]c2ccccc2c1CC(=O)N1CCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1 96914533 CENFTIMWGWTPMT-UHFFFAOYSA-N 499.998 4.888 0 1 JJAF CN1CCN(C23C[C@@H](NCCCN4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 96921614 NNVXQGDDNWNOSQ-BUHJKCHCSA-N 486.748 4.798 0 1 JJAF CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@@H]2C5 100879011 SOLYWHPCUILIER-GSDPDGKRSA-N 455.602 4.580 0 1 JJAF CC1=C(C(=O)Nc2ccon2)[C@@H](c2ccccc2Br)N=C(Nc2nc3ccccc3o2)N1 139368173 KQKIEFOUVGIQRY-LJQANCHMSA-N 493.321 4.603 0 1 JJAF O=C(NCc1ccccc1)[C@@H]1C(=O)Nc2sc3c(c2C(=O)N1Cc1ccc(Cl)cc1)CCCC3 142963944 UCMOWYMHBNVWAV-JOCHJYFZSA-N 494.016 4.560 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccncc1)CC2 144084668 FHMFRVORAHASTM-QGZVFWFLSA-N 462.521 4.602 0 1 JJAF Cc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3cc(Cl)ccc23)cc(C)c1Cl 222689554 BNYCCIRSMLMXSF-UHFFFAOYSA-N 469.390 4.793 0 1 JJAF 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473.513 4.515 0 1 JJAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccncc1Nc1ccccc1C 1911576732 GWLKEFRJDYVPIJ-GBGCRQIESA-N 472.639 4.513 0 1 JJAF CC1(C)CC[C@@]23CO[C@@]4(C=C[C@H]5[C@](C)(CC[C@H]6[C@@](C)(CO)[C@@H](O)CC[C@@]56C)[C@@H]4C[C@@H]2O)[C@@H]3C1 2356332119 BJSMUQGQPSXQSW-VTMQOYOWSA-N 458.683 4.711 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 769933 NNBOCCWMTMUZSC-UNMCSNQZSA-N 473.451 4.652 0 1 JJAF COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4cc(F)ccc4F)c(C)n3n2)c1 9609122 VFSVSKSQIOYKJW-UHFFFAOYSA-N 466.488 4.880 0 1 JJAF CC(C)c1ccccc1OC[C@@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 12170548 DJEZLMWPADVNJX-QHCPKHFHSA-N 486.612 4.711 0 1 JJAF C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C 13558126 MTWRSUVODYRDHY-SDNWHVSQSA-N 487.434 4.794 0 1 JJAF CCC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1 14969889 HUUODIVJSGBBHL-LIQNAGFCSA-N 470.698 4.879 0 1 JJAF 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464.525 4.727 0 1 JJAF O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1cccc(OC(F)(F)F)c1 653878472 IUKGQBPNAHBSJW-WREZULKGSA-N 491.598 4.990 0 1 JJAF COC(=O)[C@H](C)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962674218 NJCXYTKVJTZFAI-MYYSRTQBSA-N 479.495 4.836 0 1 JJAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1OC1CCCC1 962707299 PJSZALPMTJZZQK-GHTZIAJQSA-N 453.432 4.863 0 1 JJAF Cn1ncc2cccc([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963013247 JOCPOXMFIFIOOI-DHLKQENFSA-N 484.943 4.949 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3[C@@]3(C2=O)c2ccc(F)cc2C[C@H]2CCCN23)c(OC)c1 963117015 YKYFIZFLUABZKH-LENDJVGKSA-N 459.517 4.810 0 1 JJAF 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)c1ccc(Cl)cc1Cl 1772582081 MTBJHTZWIVBPRF-LPYYCBIVSA-N 485.404 4.673 0 1 JJAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772587158 SVPPSJNIPGZMHE-UXHICEINSA-N 454.439 4.637 0 1 JJAF NC(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1 1772588708 KDDUWUFMHYRXPX-UHFFFAOYSA-N 496.548 4.756 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1)CC2 1772610393 SNYZENPTMXPUOU-UHFFFAOYSA-N 462.521 4.786 0 1 JJAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCCCCN)c3)cc2NC(=N)C1 1772631279 KUXCBPWHUFVQAB-UHFFFAOYSA-N 490.652 4.830 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)c(C(F)(F)F)c5)cc4)c12)COC3 1857563974 QDCYNRPXXWEZJV-UHFFFAOYSA-N 487.869 4.717 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@H](c1ccco1)[C@@](O)(CCN(C)C)c1ccccn1 1857645143 CDXKDMIMPOKKSN-ILBGXUMGSA-N 496.405 4.965 0 1 JJAF CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1 1857656861 SKUJQZRDBDIJFM-WUXMJOGZSA-N 468.937 4.597 0 1 JJAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH]n(C)c4c(F)cccc34)c12 1857747362 PTAWSJAUFYLDCG-UHFFFAOYSA-N 471.496 4.891 0 1 JJAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@@H]2C1(C)C 2356610274 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O=C(Nc1nc([C@@H](Cc2ccccc2)C(=O)O)cs1)c1cccc(COc2ccccc2)n1 28459623 VJRRUVJGDMRGHK-HXUWFJFHSA-N 459.527 4.780 0 1 JJAF CCn1c(-c2cccs2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S 28774415 WGKRBMSZXSJQOZ-UHFFFAOYSA-N 453.559 4.961 0 1 JJAF CCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1 49066500 YMDLSFQEGOEKNS-UHFFFAOYSA-N 485.609 4.959 0 1 JJAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144319 DBYMOOQUIYUYMH-IYWMVGAKSA-N 496.652 4.770 0 1 JJAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181129 XBVMHICPCHKJKT-UHFFFAOYSA-N 455.349 4.548 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82219653 DHUIIGVGEURVBY-OWAUWMPXSA-N 486.678 4.607 0 1 JJAF C[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95586326 UQUPPVNCPRBTOT-GCJKJVERSA-N 452.562 4.612 0 1 JJAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnn(-c2ccccc2)c1 96170127 CPRLHRHTBBCALE-UHFFFAOYSA-N 454.917 4.760 0 1 JJAF COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)nc(NCCCO)n2)cc1OC 96921627 WIZXILWQXXBVOK-JMQWPVDRSA-N 477.561 4.646 0 1 JJAF CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3)CC2)CC1 101659454 OFMGEALRYRSXSB-TYKWCNGQSA-N 451.629 4.780 0 1 JJAF CC(C)Oc1ccc(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148505209 IEOPFJZSJRRWFQ-HXUWFJFHSA-N 488.556 4.687 0 1 JJAF C[C@H]1CC[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1 299868205 REUXBUPBUPCMMB-IRXDYDNUSA-N 481.478 4.906 0 1 JJAF CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 299879813 LGTSEOHWQIVJTF-GJYPPUQNSA-N 456.587 4.688 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299885166 VATCJNHYEHVFRY-ATANYPMXSA-N 480.348 4.517 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)nc1-2 587000656 JHYLQPHUKDLHMM-UPHRSURJSA-N 461.625 4.681 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c[nH]cc3-c3csc(C)n3)[nH]c2c1 587021104 JOARIUMYNZQOID-UHFFFAOYSA-N 465.560 4.799 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1nc(N(C)C)n(-c4ccc(Br)cc4)c1Cl)[C@@H](C2)C3=O 587417544 LSVNPQGRANABKX-YWZLYKJASA-N 488.769 4.852 0 1 JJAF COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2[nH]cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587439385 VHHHWSWSRMXJJC-WAIKUNEKSA-N 478.501 4.799 0 1 JJAF Cn1nc2ccc(Br)cc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546564 OUCYABHHOHLPIP-AVRDEDQJSA-N 451.276 4.744 0 1 JJAF COc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C(=O)C(F)(F)F)ccc1OC(F)F 587650138 YGUCTKKWMZSYFZ-UHFFFAOYSA-N 463.380 4.593 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587681047 PKZKKNBJKVTFNP-UGZDLDLSSA-N 468.164 4.643 0 1 JJAF COc1ccc(OC)c([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587702691 FLDRZWYQAIDTFL-BIBXISHDSA-N 490.291 4.905 0 1 JJAF COc1ccc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587719774 LQTVZDAGJZJDEO-MQJDWESPSA-N 472.301 4.873 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](COC2CCN(C(=O)OCc3ccccc3)CC2)N1 587767725 KHMQETSLWZOJBV-QMHKHESXSA-N 491.401 4.981 0 1 JJAF CCOC(=O)[C@H](CC)[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807240 KIXYLWXBNSGGGY-PIFXAOAFSA-N 464.375 4.964 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](OCc2ccccc2)[C@@H]2COC(C)(C)O2)N1 587829246 BLPPFVYFPWGOGT-HIAIUQMRSA-N 464.375 4.900 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587834099 PZLJKSPVRWVNFI-DDGIKJNYSA-N 484.321 4.746 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587850229 CZFGTJNQMZOFEM-UZJPJQLHSA-N 478.387 4.529 0 1 JJAF COC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1 653705969 GXKJYSCBVVVXFY-JYFHCDHNSA-N 483.568 4.672 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(CCC3(CCCC3)C[C@H]1N)N2C(=O)OC(C)(C)C 962714523 WGFQBMSPOBMXJW-SACAOSOOSA-N 472.601 4.744 0 1 JJAF CC(C)(C)OC(=O)Cn1cccc1[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962441 VTQPSXOPNTWFDI-NRFANRHFSA-N 450.501 4.589 0 1 JJAF COc1cc(Cl)ccc1[C@]1(CCC(=O)O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173547 LSLPNRQCRGALIT-UZLBHIALSA-N 492.277 4.728 0 1 JJAF COC(=O)COc1ccc([C@@H]2c3cc(OC)ccc3CCN2Cc2ccc(F)cc2)cc1OC 963300637 GGKXFSQKLILIIM-HHHXNRCGSA-N 465.521 4.542 0 1 JJAF CCOC(=O)c1cccc([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963905074 VFDABRIMBJZFPD-NFBKMPQASA-N 453.535 4.898 0 1 JJAF CC[C@]1(c2ccc(CN)cc2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963917422 VLNPOOQUGISTCU-SANMLTNESA-N 477.012 4.941 0 1 JJAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)nn21 1772580806 IADKTLRGSWIUHC-DEOSSOPVSA-N 493.567 4.758 0 1 JJAF O=C(NCCC(=O)N1CCCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772618126 HVMNVVIKAGQCKI-UHFFFAOYSA-N 472.467 4.573 0 1 JJAF CC1=CC[C@H](C(C)=Cc2coc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCC1 2356669196 QJBTYCVYJKZKMC-QICYLJNNSA-N 475.626 4.798 0 1 JJAF COc1ccc(C2=NO[C@@H](Cn3nc(C(=O)NCc4ccc(C)cc4)cc3-c3ccccc3)C2)cc1 36384185 YSHKDIUYMQVUPN-RUZDIDTESA-N 480.568 4.990 0 3 JJAF C[C@@H](NC(=O)c1ncn(Cc2ccccc2)c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1 36388215 LDRJBEJHCNDIAN-NHCUHLMSSA-N 452.558 4.913 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 771438 VHCKRWRNUWKWHL-RBBKRZOGSA-N 474.435 4.985 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2N)cc1 4201140 JEEJEQRDWIFDJO-PVFAVZKOSA-N 497.639 4.908 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4209108 HDSDPACTXZZNDA-ZEQKJWHPSA-N 494.975 4.817 0 1 JJAF O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)CCO2 13493124 AGOUXYCQPXDRIN-SANMLTNESA-N 464.477 4.660 0 1 JJAF Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 19836432 PKKSXBJQGKHNMO-FUHWJXTLSA-N 462.015 4.818 0 1 JJAF O=CN1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21 28242840 CBKJVXIOSUFELA-SDNWHVSQSA-N 465.597 4.917 0 1 JJAF CSc1ncnc2c1ncn2[C@@H]1C[C@@H](Oc2ccc(C)cc2)[C@H](COc2ccc(C)cc2)O1 32068982 QHMGUPLFEKMFEK-FSSWDIPSSA-N 462.575 4.979 0 1 JJAF COC(=O)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1 36187651 ZVFOPGNMNZDCDF-UHFFFAOYSA-N 482.327 4.779 0 1 JJAF Nc1nc(NC[C@H]2CCC[C@@H](CNS(=O)(=O)c3cccc4ccccc34)C2)nc2ccccc12 38155734 QJUVXCBSHSNNFD-RBUKOAKNSA-N 475.618 4.562 0 1 JJAF CN1CCN(C2=Nc3ccccc3[C@H](CC(=O)OCc3ccccc3)N2c2ccccc2)CC1 49872004 WYDBSZSJJFSTJK-SANMLTNESA-N 454.574 4.616 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCCNC1CCCCC1)CCc1cc2c(cc1-3)OCO2 64528101 LTYMLDSXSNAHCN-UHFFFAOYSA-N 461.582 4.779 0 1 JJAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)NCCC3=CCCCC3)C(C)C)cs2)c1 82082061 DVJMNUYMVLQMEL-JOCHJYFZSA-N 471.623 4.588 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3cccs3)ncnc21 82190110 BSHUZGFLGMYLHK-UHFFFAOYSA-N 466.998 4.833 0 1 JJAF COc1cc(C(=O)NC(=S)Nc2cccc(-n3ccc4ccccc43)c2)cc(OC)c1OC 84654968 ZVRZMUZDUOXELB-UHFFFAOYSA-N 461.543 4.783 0 1 JJAF C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95587395 AFEZLCYYYAHZRZ-GOSISDBHSA-N 452.562 4.612 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)c2cccnc2SC)C1 104554158 XHMWTPFNDPMSPG-FGIHOSLKSA-N 473.683 4.631 0 1 JJAF CN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1 144636541 JNLKXUJAOVQCMV-JOCHJYFZSA-N 484.526 4.506 0 1 JJAF CC(C)(C)C[C@H]1N[C@@H](CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 145510785 XCRMMSPQWBXLBL-SRYPRDQNSA-N 451.369 4.875 0 1 JJAF O=S(=O)(CCC(F)(F)F)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148473954 BDTVRRDTCOIGMT-QGZVFWFLSA-N 480.508 4.533 0 1 JJAF CO[C@@H]1C[C@@H]2[C@@](C)(C3=C1[C@H](O)OC3=O)[C@@H](OC(C)=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 166781257 PWNLVHXPDDFBAP-KEEAYDPRSA-N 474.638 4.784 0 1 JJAF COc1cc(OC)c2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2c1 201526132 HUYPBGXCFXPNBF-UHFFFAOYSA-N 471.517 4.771 0 1 JJAF O=C(Nc1cc(C2CCN(C3CCC3)CC2)nn1-c1ccc(C2CC2)cc1F)c1cnn2cccnc12 204754982 KWERVWMQMBNWIW-UHFFFAOYSA-N 499.594 4.916 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CC[C@H](O)C(C)(C)OC)c3O)O2)ccc1O 205489708 IPSAJBVTBHIOPK-CKFTWWNRSA-N 486.561 4.573 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1ccccc1 206804737 QNGMDXQNDSIYSW-FQEVSTJZSA-N 458.923 4.544 0 1 JJAF CC(=O)c1ccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1 299819242 BFVMBMDJRSTKDS-JKIUYZKVSA-N 457.578 4.662 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(OC(F)(F)F)c2[nH]1 586934796 DYBSQKKFEOEDPG-OAHLLOKOSA-N 473.542 4.851 0 1 JJAF Cc1cc(Br)cc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c12 586937730 NCANXXBVDAHSBW-INIZCTEOSA-N 456.793 4.963 0 1 JJAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4ccccc4cc3[nH]2)cc1 586953388 SXTMCMFXCOASOU-QFIPXVFZSA-N 480.590 4.569 0 1 JJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586965507 ZSQHMZZXWXVHCM-UHFFFAOYSA-N 455.897 4.692 0 1 JJAF Cc1ccc(-c2nnc(SCc3nc4ccc(I)cc4[nH]3)n2C)cc1 586965901 UYBWULVBQAADSX-UHFFFAOYSA-N 461.332 4.564 0 1 JJAF Fc1cnc(Br)c2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc12 586983873 ACHPHILKXUHUSS-OAHLLOKOSA-N 454.141 4.807 0 1 JJAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587171177 LRALAGSRGZHPLZ-UHFFFAOYSA-N 459.886 4.610 0 1 JJAF CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccc(C(F)(F)F)c21 587326833 DEECBTQQMISKDH-XXBNENTESA-N 457.379 4.781 0 1 JJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 587349185 FIONETXPVRTAHO-RBJSKKJNSA-N 468.436 4.790 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(c4ccc(F)cc4)CC(=O)c4cc(C)cc(N)c4O3)cc2[nH]1 587384321 JVKFBOQFJQZVOI-VWLOTQADSA-N 460.465 4.680 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(C)CC3)c(Br)c1)CC2=O 587456613 SEIADIKNXYVVRH-JOCHJYFZSA-N 459.384 4.566 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1)CC2=O 587470059 LSTIFHJQUWSYNN-MHZLTWQESA-N 481.545 4.647 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(C1CCN(C(=O)OC(C)(C)C)CC1)CC2=O 587477217 WRKXEKJSIPTDKN-AREMUKBSSA-N 475.582 4.649 0 1 JJAF Cc1ccc(NC(=O)CN2C(=O)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc32)cc1 587518352 GJNAMBNPNKSAGT-LJAQVGFWSA-N 466.537 4.720 0 1 JJAF COc1ccc(Cn2nc(C)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587580800 JHYAQCNNPGEBAN-SQHAQQRYSA-N 456.498 4.965 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cccnc2n1S(=O)(=O)c1ccccc1 587606584 IBWMSMYQVNQYBR-JYFHCDHNSA-N 498.516 4.682 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OC 587681083 WCZJYNPJWDZNFJ-XYZCENFISA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587734520 NXMRWRXAFSRDAD-MYODQAERSA-N 469.333 4.842 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=CN(C)C(Br)=C2F 587738135 KFUMOMAPOZGXBC-MLXNANBUSA-N 454.540 4.877 0 1 JJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCSCC1 587855228 HQYKOECNFPPTIC-RCDICMHDSA-N 465.432 4.769 0 1 JJAF CC1(O)CCC(C2(O)CCN(C(=O)c3ccc(NSc4cccc5nccnc45)cc3)CC2)CC1 653671226 NVBOFTYDHZLDKZ-UHFFFAOYSA-N 492.645 4.657 0 1 JJAF Cc1cc(C)nc(Oc2ccc([C@]3(C)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)cc2)n1 962675615 XPUJUBFZKUBNMG-VSGBNLITSA-N 468.557 4.796 0 1 JJAF Cn1ncc2cccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963013259 JOCPOXMFIFIOOI-WIOPSUGQSA-N 484.943 4.949 0 1 JJAF Cc1ccc([C@@]2(c3ncco3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)c1 963190011 GBYCTVXHYMPTBW-HRAATJIYSA-N 450.844 4.854 0 1 JJAF Cc1c(O)ccc2c1[C@@](CCCCC1OCC(C)(C)CO1)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 963524194 JPWCFVPZCUPRKY-KDYSTLNUSA-N 489.559 4.781 0 1 JJAF COc1ccc(C(=O)Nc2cccc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)c2)cc1 1857544590 XSLDGSUTFJJGRI-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N(C)c3ccccc3)cc2)cc1 1857770707 GSDTZGJDQDTFBK-UHFFFAOYSA-N 478.614 4.602 0 1 JJAF COC(=O)[C@@H]1O[C@H]2c3cc(C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CCC(=O)O)oc3[C@@H](C)[C@H]1C2(C)C 2356473830 RLJCXBUXDWCLJW-CGLRHXSESA-N 498.528 4.798 0 1 JJAF CC=C(C)C(=O)OC[C@@H]1[C@H](OC(=O)C(C)=CC)CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC(C)=O)[C@]21C 2356498854 KVHPEKNLCKNUPO-MJTJIYQBSA-N 486.561 4.808 0 1 JJAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1 13813832 CTIBUBXOSVFHPN-FYYLOGMGSA-N 463.896 4.835 0 3 JJAF aggregator CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 2489247 ZERFGYDKDDLMDQ-QFIPXVFZSA-N 457.615 4.517 0 1 JJAF COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)Cc2ccccn2)c1 11785602 PBUCDRSIPPKDJT-SSVAKIOMSA-N 459.634 4.584 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]1[C@@H]2C 25202435 OYLCCQPMKOSHSI-NOBSCSEWSA-N 454.592 4.587 0 1 JJAF Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2COc3ccccc3C2)cc1 28386823 YSSBWOZPOQDJSI-IBGZPJMESA-N 455.510 4.895 0 1 JJAF CCC1(CC)C(=O)N([C@@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@H]1Sc1nc2ccccc2o1 28462450 ZGHYQHQLELXGJM-CTNGQTDRSA-N 465.531 4.713 0 1 JJAF N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1 40403057 MTTGRTMDWNCGRN-UHFFFAOYSA-N 468.344 4.924 0 1 JJAF CN(C)[C@@H]1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 60325711 BBSVXLFIZJQQOV-OAHLLOKOSA-N 456.917 4.969 0 1 JJAF COC(=O)c1cc(Cl)ccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66078742 SHAGDIWCAMSGQR-UHFFFAOYSA-N 480.856 4.590 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCC(C)(C)N(C)C)C(C)C)co2)cc1 82070279 YEGARQVGQRORBO-HSZRJFAPSA-N 487.641 4.939 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCCC2=CCCCC2)cs1 82072925 RUAFZMXUYYUYDA-NRFANRHFSA-N 453.608 4.820 0 1 JJAF Nc1nc2c3c(ccc2s1)NC(=O)/C3=C\c1cc(Br)c(O)c(Br)c1 100846281 PAINBGJMBJLNBC-CLTKARDFSA-N 467.142 4.602 0 1 JJAF COc1c(Cl)ccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 101252562 LMKRDXQQPXNZSD-BOVDGQEDSA-N 488.072 4.889 0 1 JJAF Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1[nH]nc(C)[n+]1-2 103547034 DNVXATUJJDPFDM-KRWDZBQOSA-O 458.007 4.950 0 1 JJAF in-vitro COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C(C)=O)CCCO1 114822125 FEBOQCZDPJAXJB-INIZCTEOSA-N 491.375 4.705 0 1 JJAF COc1ccc([C@H]2CN(c3nccnc3Oc3ccc(Nc4ccccn4)cc3)CCO2)cc1 139097217 AASLCDOOIGQBAC-HSZRJFAPSA-N 455.518 4.994 0 1 JJAF Cn1cc(-c2cc(C(=O)NCc3ccccn3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146779031 JYHQWWUOVNIRES-UHFFFAOYSA-N 486.478 4.929 0 1 JJAF Nc1ncc(C(F)(F)F)c(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704647 CGYRHBZHFLMNPA-UHFFFAOYSA-N 495.387 4.743 0 1 JJAF CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc([N+](=O)[O-])c1)CC(Cl)(Cl)CC3 206137976 APLYXPPJQTTWEK-KRWDZBQOSA-N 477.348 4.629 0 1 JJAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(F)c(F)cc3[nH]2)CC1 586925330 DSPCLUZQRBLNPR-UHFFFAOYSA-N 477.533 4.681 0 1 JJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2C1 587032429 VDVXXJULIRDJLK-UHFFFAOYSA-N 487.525 4.878 0 1 JJAF CC[C@H](c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)n1cc(I)c(C)n1 587185275 JSKXOJQDIMOOFF-GFCCVEGCSA-N 452.193 4.830 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)nc2c1 587227170 VXGBYDFATQCBMT-HNNXBMFYSA-N 452.349 4.868 0 1 JJAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587408051 KVJCMHOGPXEDRN-OKMGNEIESA-N 455.510 4.736 0 1 JJAF COC(=O)c1ccc(OCCCOc2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1 587439745 CKPMKBLCVKUJKR-FUFSCUOVSA-N 488.536 4.993 0 1 JJAF COc1cc(OC)cc([C@@]2(c3c(N)sc4c3CCCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587450075 DFSQYMVIAJVXAT-NFQMXDRXSA-N 477.582 4.926 0 1 JJAF C[C@@]1(CC(=O)Nc2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544967 LPMKSNMEGBZPSS-REWPJTCUSA-N 468.303 4.904 0 1 JJAF CN(C)C1CCN(C[C@@]2(c3c[nH]c4ccccc34)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583764 UOSFIEFHDHFMBD-OFSOJUDTSA-N 497.595 4.757 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585920 ILNKXQVSJRJZGL-OFVILXPXSA-N 473.437 4.669 0 1 JJAF COc1ccc(-n2nc(C)c3c(C(=O)n4ncc5ccc(Cl)cc5c4=O)cc(C4CC4)nc32)cc1 587653355 UQIVDRULQOTWRD-UHFFFAOYSA-N 485.931 4.667 0 1 JJAF Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658337 LYMDECSMHQURAW-CYBMUJFWSA-N 458.415 4.703 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cccc(OC)c3)c(=O)c3ccccc23)c(O)c1 587667790 SCQUBWNNZWXIBH-UHFFFAOYSA-N 457.530 4.507 0 1 JJAF Cc1cc(Br)cn2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cnc12 587679841 HCZDJMBUSDTBMR-DYZYQPBXSA-N 453.153 4.930 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OC)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810881 YGFGYNJBWYKPOH-RCDICMHDSA-N 450.348 4.636 0 1 JJAF CCOC(=O)CCCCC[C@@]1(c2cc(F)c(F)c(F)c2F)c2ccsc2CCN1C(N)=O 962703932 FVGBQPBOJZUMRM-QFIPXVFZSA-N 472.504 4.999 0 1 JJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963170147 ICIRCKXJYKHCJR-YNKQFZHNSA-N 469.834 4.542 0 1 JJAF Cn1c(C(=O)Nc2ccccc2OCC2CCN(CC3CCNCC3)CC2)cc2sccc21 1772656559 ILTIJVZNOCXXGD-UHFFFAOYSA-N 466.651 4.583 0 1 JJAF CCN1CCC[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1 1857607460 QSINCKMUFCVCGS-VWLOTQADSA-N 482.628 4.555 0 1 JJAF COc1cc(-c2cc(=O)c3ccc(OCCCN4CCC(C)CC4)cc3o2)cc(OC)c1OC 1857763296 SDIUTHYHEIBTNX-UHFFFAOYSA-N 467.562 4.987 0 1 JJAF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5C[C@H](O)[C@@]4(OC2=O)[C@H]13 2356337303 XHJBJOTURSWMFY-SCCCGCSCSA-N 488.709 4.706 0 1 JJAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@]2(C)C=C1 2356417077 OVJNKAWWCRMIMP-KMEWNZPISA-N 488.709 4.571 0 1 JJAF Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F 594509 PTZXMCCDZKPNFR-UHFFFAOYSA-N 462.903 4.828 0 1 JJAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1 835564 FNIOXNWZCPVAER-UHFFFAOYSA-N 469.585 4.592 0 1 JJAF CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1cccn1-c1cccnc1)CC2 12031939 IWDOFIDFGOOZIY-SXOMAYOGSA-N 498.652 4.967 0 1 JJAF CC(=O)n1c(-c2ccc(F)cc2)c(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)oc1=O 26296367 MZSAEHFELCMEHT-UHFFFAOYSA-N 478.351 4.579 0 1 JJAF Cc1[nH]c2cc(Cl)ccc2c1[C@@H]1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1 29061366 GOTJJVYMGLJGDI-INIZCTEOSA-N 456.877 4.647 0 1 JJAF O=S(=O)(NCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1 35190796 TVICDZHIJDLWFU-UHFFFAOYSA-N 468.804 4.821 0 1 JJAF Cc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 72139823 YLIOEQDFZDYCQQ-NXCFDTQHSA-N 462.569 4.849 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 82198949 GLEUOTUPXJLJLT-PNTFMKQHSA-N 454.611 4.654 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82212524 AMQGLJRZFDYMME-OTRBPSEBSA-N 496.692 4.809 0 1 JJAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(C)cc2)cc1 84727431 NUQNDVCHQJZSMH-XMMPIXPASA-N 486.963 4.688 0 1 JJAF COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)C(=O)O)cc1OC 95586234 QKWYGZIHAGYUDI-XHTZSRGPSA-N 462.498 4.535 0 1 JJAF O=C(O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 95595978 VNZNZAJGDVEIIU-UHFFFAOYSA-N 462.318 4.531 0 1 JJAF in-vitro CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95687772 DTGLJBVANQBZPE-CUVVAGTFSA-N 494.636 4.547 0 1 JJAF CCN(c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12)C1CCOCC1 96172598 DFLNPCZXWOOOHY-UHFFFAOYSA-N 457.596 4.971 0 1 JJAF COc1cc2nc(Cc3ccccc3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC 96284503 TWKQXPMKDQQWCX-UHFFFAOYSA-N 470.573 4.573 0 1 JJAF CCOC(=O)Nc1cc(NC(=O)c2ccccc2)c2nc(-c3ccc(C(=O)OC)cc3)[nH]c2c1 96928340 REQBOJGTUXFMKP-UHFFFAOYSA-N 458.474 4.837 0 1 JJAF C[C@](F)(COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103302915 MHMDPQOWBHVFHN-NRFANRHFSA-N 450.367 4.935 0 1 JJAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NNc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC 105521003 YFARKMXUKUVOFZ-IHPXXTKKSA-N 464.518 4.544 0 1 JJAF O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1 112993052 FWTQKKVOTULATP-UHFFFAOYSA-N 479.527 4.673 0 1 JJAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CN(C)CC3)nc(NC)c1Cl 169345243 PLUUPGPFDIGTEC-HNNXBMFYSA-N 480.016 4.610 0 1 JJAF O=C(NCc1nnc2ccccn12)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710475 KXSUSTYUGRAXDI-FQEVSTJZSA-N 483.553 4.974 0 1 JJAF CCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N[C@H]3CC[C@H](OC)CC3)n2n1 261124447 KAORWWPQUXWOPH-GUDVDZBRSA-N 489.599 4.820 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@@H]2C[C@H]3C[C@H]2[C@H]2[C@H]3[C@H]2C(=O)O)c1 261169679 SQPUPAACQRNHPK-FUGKVQIHSA-N 489.656 4.670 0 1 JJAF CN(c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1)S(=O)(=O)c1ccc(Br)cc1 299868459 RKGUOBLLKAPHGU-UHFFFAOYSA-N 482.363 4.694 0 1 JJAF O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 584905226 HILQRGHXDPSDBM-UHFFFAOYSA-N 463.497 4.707 0 1 JJAF in-vitro O=c1ccc2cc(-c3nc4cc(S(=O)(=O)Nc5ccccc5Cl)ccc4[nH]3)ccc2o1 586917000 BKOZNCFHQBMRQV-UHFFFAOYSA-N 451.891 4.791 0 1 JJAF CC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587171976 BTKGSRMYMIQRSL-KRWDZBQOSA-N 473.552 4.539 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Cl)cnc2[nH]1)OCc1ccccc1 587203533 KRUMNQBIJZINOB-FQEVSTJZSA-N 464.909 4.712 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccc(Br)c(O)c2[nH]1 587228463 DDQYFPZPDGFHDP-UHFFFAOYSA-N 467.323 4.920 0 1 JJAF CC[C@@]1(c2ccccc2OCC(=O)N(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336176 LZOPTGLWIHARDQ-BDYUSTAISA-N 463.505 4.663 0 1 JJAF O=C1c2cccc(O)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccc(O)c21 587357131 SIOZUUUOIJRYPS-UFHPHHKVSA-N 468.436 4.790 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)c(F)c1)CC2=O 587466017 JACVXZKXZQPUJX-RUZDIDTESA-N 472.509 4.935 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542127 XCNXHXJVTHZJAH-XXBNENTESA-N 469.287 4.575 0 1 JJAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(N)c1Br 587542412 XTKRCCIYLMWCMX-VGOFRKELSA-N 456.292 4.623 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@H](N1C(=O)c3ccccc3C1=O)C2 587580260 BHULSGOYPRECDH-IYRXFJASSA-N 469.493 4.722 0 1 JJAF CN(C)S(=O)(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587609757 VZEFYJXELRQEPB-OZXSUGGESA-N 491.521 4.605 0 1 JJAF Cc1c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cnn1-c1ccc(F)cc1 587655250 ADWOYPHZUZGDRA-UHFFFAOYSA-N 460.415 4.663 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2cc3ccccc3oc2=O)N1 587738994 FKTRNRCJLBSRTP-JXYMISIXSA-N 457.343 4.548 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OCc2ccccc2)N1 587767125 IIZWHBZLTXCBJN-VOSFYANLSA-N 459.359 4.749 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587801952 IUVPTUMTPFXZRR-NPMABZOXSA-N 451.343 4.703 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSCC(=O)O)(c2ccc(Cl)cc2)N1 587848749 XRSRLZKKJGAPRM-NSPYISDASA-N 458.780 4.837 0 1 JJAF O=C1CCC(c2ccccc2)(c2nc3c(I)cnc(Cl)c3[nH]2)CC1 587970463 HXKUZPZHDRCRFJ-UHFFFAOYSA-N 451.695 4.645 0 1 JJAF COc1n[nH]c2ccc(-c3ccnc([C@H](Cc4ccccc4)NC(=O)[C@H]4CC[C@H](CN)CC4)c3)cc12 653727933 QFUXZIXCLGQJSR-IZVMNLJQSA-N 483.616 4.799 0 1 JJAF Cc1cn(-c2ccc(-c3ccc(N(Cc4ccccc4)C(=O)c4ccc(O)cc4O)cc3)nn2)cn1 653773145 JKYBWGJUJVONEK-UHFFFAOYSA-N 477.524 4.896 0 1 JJAF CCOc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1OCc1cscn1 962621551 ABWUNJVHPRFDOM-UZLBHIALSA-N 494.491 4.708 0 1 JJAF CC(=O)c1ccc2c(c1)[C@]1([C@@H](C)[C@H]3C[C@H](CO)C[C@@H](C3)[C@H]1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630049 JJKHSIRKWAWXCF-HGTDCUAKSA-N 485.621 4.642 0 1 JJAF Cn1ncc2cccc([C@@H]3c4[nH]c5ccccc5c4C[C@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963013251 JOCPOXMFIFIOOI-RCZVLFRGSA-N 484.943 4.949 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(F)cc(F)c1Br 963133624 BRYRGRJBQQEJHA-GXTWGEPZSA-N 475.311 4.520 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccnn2C2CCCC2)N1C(=O)c1ccccc1 963451704 WLCPVLMMECICKV-ZCYQVOJMSA-N 454.530 4.721 0 1 JJAF CC(C)(C)[C@]1(CO)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963584866 TTWCFNSKVGUYTI-VWLOTQADSA-N 485.506 4.592 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cc2c(cc1NC(=O)c1ccccc1F)OCO2 963632568 FWMIFQQEQWFJDX-RXAIFQJESA-N 478.520 4.622 0 1 JJAF Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccco2)nc(N2CCOCC2)n1 1772635797 WDOBZQVCKZSBQA-UHFFFAOYSA-N 493.011 4.925 0 1 JJAF O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)c(OCc3ccncc3)ccc12 1772642975 SHZMOEKXJSDTGF-UHFFFAOYSA-N 471.538 4.880 0 1 JJAF COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC 1857642276 BJBRZZQBAKRNIU-FYYLOGMGSA-N 478.976 4.786 0 1 JJAF O[C@@H]1C=CCC=CCC=CCCC2=C[C@H]3CN4CCCCC=CCC[C@@]5(CN(C1)C[C@H](O)[C@H]35)[C@@H]24 2356405057 FQEXBPSVPVEZFX-GDHIHDRFSA-N 464.694 4.630 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C=C1NCCc2cc(OC)c(OC)cc21 2356514665 KFQLLZICSGWAQO-JYMRHQFYSA-N 478.633 4.853 0 1 JJAF CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 61958581 JSESSFVMGQQGLM-UHFFFAOYSA-N 451.567 4.544 0 3 JJAF CCOc1cc(I)ccc1OC[C@H]1CN(Cc2ccc(Cl)cc2)CCO1 13579656 AWUMJLOVUGWIFT-GOSISDBHSA-N 487.765 4.623 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@@H]2c2ccc(OCCN3CCCC3)cc2)cc1 26662881 SAIDSERFVUZYSO-NDEPHWFRSA-N 492.641 4.512 0 1 JJAF COc1ccc(/C=C\C(=O)O[C@H]2CCCC[C@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 27557872 GZBHACGYBUCYHA-QPFMNTPLSA-N 496.556 4.845 0 1 JJAF COc1ccc(/C=C\C(=O)O[C@@H]2CCC[C@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC 27559970 LWJOJAILSAAULD-VFISAWOASA-N 496.556 4.845 0 1 JJAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4ccc(Cl)c(Cl)c4)cc[nH]c3=O)nc12 28703566 VGXIUZGPRFKVIU-FQEVSTJZSA-N 495.370 4.865 0 1 JJAF CCN(CC)C[C@@H](C)OC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C 38909104 BYFFLCLXJMXMTM-MRXNPFEDSA-N 454.596 4.571 0 1 JJAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1 40584982 BBKNJTSGBGXFRT-UHFFFAOYSA-N 479.341 4.769 0 1 JJAF O=C1O[C@@](CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)cc1 42920107 BKVDILYPCYCTER-PJCRJCBDSA-N 462.929 4.777 0 1 JJAF CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(OC)cc1 45289626 IZFKNCNYELSABN-IBGZPJMESA-N 469.032 4.506 0 1 JJAF CN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O 66066280 ONSFKZUMGLNJOY-UHFFFAOYSA-N 474.565 4.800 0 1 JJAF CSc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 73386168 VNXJNBBEZSSHBX-UHFFFAOYSA-N 490.629 4.761 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCN2CCCCC2)cc1 82185377 WMKYPOTXJTWTHP-UHFFFAOYSA-N 460.557 4.739 0 1 JJAF CCCCNC(=O)c1cc(NC(=O)CN2CCCC2)ccc1OC12CC3CC(CC(C3)C1)C2 84733604 CTVGQJICLUMHNT-UHFFFAOYSA-N 453.627 4.598 0 1 JJAF Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(F)c2)n1 95581718 FWDDXICBSDOJAS-UHFFFAOYSA-N 479.946 4.633 0 1 JJAF O=C(NC1=Cc2[nH]cnc2CC1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 169718749 SXVBBECFZIPRKV-AWRGLXIESA-N 465.617 4.649 0 1 JJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)n1 206777141 SFSDBARJKKNFOJ-JOCHJYFZSA-N 451.640 4.687 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc(-n3cnnn3)cc2[nH]1 587086387 IIQBILAVBCZKFJ-CLFYSBASSA-N 451.321 4.569 0 1 JJAF Cc1ccc2c3c(cc(-c4c[nH]c(C(=O)N5CCC[C@H](CO)C5)c4)nc13)-c1ccccc1C2=O 587098146 VOXASJJQTBYMSQ-KRWDZBQOSA-N 451.526 4.594 0 1 JJAF Clc1ncc(I)c2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587230686 XBXHMNYCOMCMKP-UHFFFAOYSA-N 461.694 4.890 0 1 JJAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331642 BNLPXLCOFVNNIG-UXPDVCJESA-N 475.516 4.794 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccccc1)[C@@H]1C(=O)Oc3cc(O)ccc3C1=O)O2 587407448 IKILCXBWIKQSHH-COVQPCOOSA-N 471.509 4.599 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)nc1 587594677 NONCPKLSVIFUBI-BHBYDHKZSA-N 493.563 4.812 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(O)cc1OC[C@@H]2c1ccc(O)cc1 587616454 KJFXIPGZUVMKFK-ZNFSXRAMSA-N 468.461 4.837 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)N1 587765963 LMVQTJXYQRELOA-RCDICMHDSA-N 469.395 4.508 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(F)c(C)c2[nH]1 587788281 VLGPFXHXHYJXNU-UHFFFAOYSA-N 452.438 4.985 0 1 JJAF COC(=O)CCCCCCC1=C[C@@H](O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823832 WMFHGRDCZFIZLE-SRVWHDFXSA-N 454.380 4.522 0 1 JJAF COC(=O)c1c(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)sc2c1CCC2 587855873 HCIHGCCCSCMBSL-XFNZEKPQSA-N 495.414 4.703 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C2CC2)nc2onc(C3CC3)c12 587867833 OLXHPCDBZJWIID-UHFFFAOYSA-N 469.423 4.952 0 1 JJAF COc1ccc2c(c1)CCC=C2Cc1nc2c(I)cnc(Cl)c2[nH]1 587934218 FBWQUMOZXQNUAK-UHFFFAOYSA-N 451.695 4.797 0 1 JJAF CC(C)CCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1 914431221 DFAPMGLBHDJMNX-LJQANCHMSA-N 479.499 4.538 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(N1)c1ccccc1-c1nnc(-c3ccccc3)cc12 962968629 CYLYTGIOFOITJT-LVXARBLLSA-N 475.882 4.946 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(Br)cc2)NCCc2c1sc(C)c2C 963016204 XTNJHJINDFPLTQ-NRFANRHFSA-N 461.381 4.730 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796743 TULMVWZUJTYSRC-JECFLEABSA-N 456.542 4.706 0 1 JJAF O=C1NCCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)[C@H]1c1ccccc1 1772599558 MMLIVCTVNYODRC-QHCPKHFHSA-N 492.457 4.754 0 1 JJAF COc1cc(N(CC(C)C)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772608188 SFZPOGKZJSDOJR-GJZGRUSLSA-N 454.420 4.946 0 1 JJAF CCCc1[nH]nc2c1[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(nc3c(c1N)CCCC3)O2 1772621764 VQRRUJDEVMQJEL-IBGZPJMESA-N 450.539 4.530 0 1 JJAF O=C(Cn1nnc(-c2ccncc2F)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1 1772641254 HIKKUKRREAFDFJ-UHFFFAOYSA-N 450.477 4.847 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@H]2c2ccc(Cl)cc2)oc1Cl 1857545201 QVQOFOIQOVRCFZ-BBRMVZONSA-N 453.757 4.516 0 1 JJAF COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Sc2cccc(C)c2)c(Cl)c1 1857585994 QVFAODGDCYHYFO-UHFFFAOYSA-N 462.980 4.560 0 1 JJAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCc1ccc(C2CCNCC2)cc1 1857640534 LCWWYEHVPHUMNY-UHFFFAOYSA-N 493.677 4.623 0 1 JJAF CC(C)CC[C@@H]1C[C@H](CC2=CN[C@H](N)C=C2)C[C@@H]([C@]23CC[C@H](C(C)(C)O2)[C@@](N)(CCO)C3)C1 2356852056 QMTBSWOPTMZAPF-PVQZUSKDSA-N 459.719 4.601 0 1 JJAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3cc(F)c(F)cc3c(=O)n2-c2cc3ccccc3cc21 61921324 RFPHNPGELIDPQL-QHCPKHFHSA-N 469.447 4.550 0 3 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)c1OC 767472 HMBDWVYDCWKNHJ-RDGATRHJSA-N 482.939 4.947 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)ccc1OC 767928 WSFOBPHZHVVMPU-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCOc2ccccc2)cc1 4045421 GSXOSNOUSYKSKB-UKILVPOCSA-N 481.955 4.832 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 4075543 NNBOCCWMTMUZSC-IRLDBZIGSA-N 473.451 4.652 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCN(CC)CC 4152488 QBMVAXOZVXBART-XNMGPUDCSA-N 459.590 4.788 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCOc1ccccc1 4215334 XQALBQXFVOVUKI-ZEQRLZLVSA-N 484.593 4.922 0 1 JJAF CCN(CC)C1=NS(=O)(=O)C([C@@H]2CC(c3c(C)cc(C)cc3C)=NO2)=C1c1ccc(OC)cc1 13648825 DBKMATCNXJBJAH-QFIPXVFZSA-N 481.618 4.608 0 1 JJAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)cc1OC 15955919 MOQBQHVLRLHDPG-LXFBAYGMSA-N 487.600 4.593 0 1 JJAF biogenic CC(C)C[C@H](C(=O)NCc1ccccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15956823 RSGRTMPRGHHAAE-AJTFRIOCSA-N 493.007 4.588 0 1 JJAF biogenic CN(C[C@@H](Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 27311019 YZCFQGJWMZCZCY-PKTZIBPZSA-N 473.554 4.978 0 1 JJAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cccc(OCC(=O)O)c2CC[C@@H]1N1CCCC1 27846330 GOXWLPUSFIUAJP-OFVILXPXSA-N 491.415 4.610 0 1 JJAF O=C(NCc1cccc2cc(CN3CCC(O)CC3)cnc12)c1ccc(-c2ccc(F)cc2)cc1 36270581 OLFNWPFUFOIYFQ-UHFFFAOYSA-N 469.560 4.928 0 1 JJAF O=S(=O)(Nc1ccc2c(c1)Cc1cc(NS(=O)(=O)c3ccccc3)ccc1-2)c1ccccc1 40422777 VUKWUBFHMCZUCH-UHFFFAOYSA-N 476.579 4.859 0 1 JJAF CN(CCc1ccccn1)c1cccc2c1nc(-c1cccnc1)n2CCNCc1ccccc1 45230164 VFWIYWSLIGVPLO-UHFFFAOYSA-N 462.601 4.962 0 1 JJAF Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1 58506492 RSYZKXWSKXKYNU-UHFFFAOYSA-N 485.592 4.635 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]34C)[C@@H]2[C@]1(C)O 64539348 PDPWDXDUMOJUCT-UWQOUJQISA-N 486.693 4.787 0 1 JJAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc(Cl)cc1 66058812 JWZYVDDRWPWOJW-NRFANRHFSA-N 471.340 4.899 0 1 JJAF Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCCN1CCNCC1 73275436 SXGAKEODDHUJLU-UHFFFAOYSA-N 490.448 4.961 0 1 JJAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82143287 QJBKPHHHBRSUCX-UHFFFAOYSA-N 468.598 4.834 0 1 JJAF COc1cc(-c2nc(NCCc3ccccc3F)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167233 FKVPPHSSRHDNMN-UHFFFAOYSA-N 464.497 4.927 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CCN2CCCCC2)cc1 82196611 ZMFVUOMGXNXYSS-NRFANRHFSA-N 498.631 4.981 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2cccnc2SC)C1 82198939 MRSRLWOSPVZKNL-GMAHTHKFSA-N 483.678 4.817 0 1 JJAF Cc1ccc(C2=C(c3ccc(C)cc3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)C[C@@H]2[S@]3=O)cc1 84670149 DMHZNKKPVKKTLM-KWQZPRCJSA-N 480.607 4.600 0 1 JJAF COc1ccccc1N1CCN(CCN(C(=O)c2ccc3ccccc3c2)c2ccccn2)CC1 95556108 ZDHWQNDDDURZGC-UHFFFAOYSA-N 466.585 4.712 0 1 JJAF O=C(OCc1cn([C@H]2CN(CC3CCCCC3)[C@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 195471425 UATNOEAMBKKVFN-QKDODKLFSA-N 474.605 4.564 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2 209656308 PSCUPLULPUGOAV-UHFFFAOYSA-N 455.592 4.816 0 1 JJAF C[C@H]1CN(CCCc2ccccc2)[C@H]2C[C@@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 253640584 ZSTFXESXNAUVHS-JXWYHAFMSA-N 477.693 4.594 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299877237 GYCDDCWJVIIVMT-BFLUCZKCSA-N 487.987 4.884 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(Br)c(C)nc3[nH]2)cc1 586949150 RQVCJPZLKMPXOO-UHFFFAOYSA-N 457.353 4.805 0 1 JJAF Clc1ccc(-c2nnc(SCc3nc4c(Cl)ncnc4[nH]3)n2Cc2ccco2)cc1 586965559 LSUCGNDFTNTBLB-UHFFFAOYSA-N 458.334 4.852 0 1 JJAF O=C(O)[C@@H]1[C@H](c2nc3cc(F)cnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010330 IWAWERXNIHZHBQ-OZSWBRGFSA-N 479.937 4.727 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3cncc(Br)c3[nH]2)ccc1Cl)c1ccc(F)cc1 587171484 QARATFGMLXLEQH-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCCc4c1cnn4-c1cccc(Br)c1)[C@@H](C2)C3=O 587419052 RQVWKNSRTDYKHP-GAJHUEQPSA-N 451.320 4.623 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1ccc(OC)cc1Br)CC2=O 587455817 GOGPIAPYQLDUFR-JOCHJYFZSA-N 463.324 4.540 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1cc(Br)ccc1OC)CC2=O 587459605 YKRQNZANRKIJBF-JOCHJYFZSA-N 463.324 4.540 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1N1CCOCC1 587538886 HAIFPDHPBAYQJF-URXFXBBRSA-N 482.330 4.694 0 1 JJAF COc1cc(Br)cc(OC)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540574 PJMLNACGCJOASY-DENIHFKCSA-N 457.276 4.875 0 1 JJAF Nc1nc2cc([C@]3(c4ccccc4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2o1 587579426 ZXGBCUZOAYTLGL-HOFKKMOUSA-N 450.450 5.021 0 1 JJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)c(OC(=O)CC(=O)Nc3ccc(Cl)cc3)c2c1 587649736 SPDLOCNLKDKDAJ-UHFFFAOYSA-N 482.945 4.826 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(OC)c3C)c(=O)c3ccccc23)c(O)c1 587667635 RMWGOEWSPSOWDS-UHFFFAOYSA-N 457.530 4.621 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c[nH]c3ccc(Br)cc3c2=O)N1 587680000 GKFLAZDZAWLHDG-SBKAZYGRSA-N 480.175 4.990 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2N2CCN(C)CC2)N1 587696962 VILLYCXAIBUTFG-LRTDBIEQSA-N 452.799 4.617 0 1 JJAF O=S(=O)(NC1C[C@@H]2CC[C@H](C1)N2CCOc1cccc(-c2ccccc2)c1)c1cccc(F)c1 653698594 DQJRXXJMGYCMRO-QILAJZQNSA-N 480.605 4.845 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2C2(CCC(C3CCC4(CC3)OCCO4)CC2)N1 962640863 XGZBCUGPGHTFFD-TUAABQIMSA-N 469.500 4.503 0 1 JJAF COc1ccc(-n2ncc([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963177169 IBIQAIZDTDFKKD-XLIONFOSSA-N 465.859 4.550 0 1 JJAF CCOc1ccccc1[C@@]1(CCCC(=O)O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186363 UZYNXNXRWNGDKL-XMSQKQJNSA-N 485.886 4.855 0 1 JJAF COc1ccc(NC(=O)Oc2cc(=O)n(CCCO)c3c2C[C@@H](CC=C(C)C)C(C)(C)C3)cc1 1857595618 PKWXOUOTPPMILH-LJQANCHMSA-N 468.594 4.948 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc(Cl)c3)o2)[C@H]1NC(C)=O 1857600305 YVPHGFBGOFCBSY-QPTUXGOLSA-N 474.985 4.551 0 1 JJAF CCOc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 1857759664 MFGPPACYEFGSTK-UHFFFAOYSA-N 483.525 4.831 0 1 JJAF COc1cc(-c2cncc(-c3ccc(N4CCN(CCF)CC4)cc3)c2C)cc(OC)c1OC 1911585819 SYKGLRAMBAKQDT-UHFFFAOYSA-N 465.569 4.841 0 1 JJAF C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@@H]2[C@@H]1O 2356320466 JWSCBQFSVMUZSZ-PNZGNAALSA-N 460.703 4.960 0 1 JJAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](c2cc[nH]c(=N)c2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356481432 PWBNQKCWOPVTON-UIFDUCBYSA-N 460.530 4.510 0 1 JJAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]12OC3(C)C 2356611654 DYIRRWCRTYGSEE-PTVFVFRESA-N 466.530 4.603 0 1 JJAF CCCCc1cn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1 1538532 MNRJNBDYGPNZPG-UHFFFAOYSA-N 465.561 4.580 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCOc1ccccc1 4153648 NUFXWTZKTBXNRU-VPUSJEBWSA-N 474.557 4.771 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4208044 QIUZQVKYUNWLCL-CVJWPJSTSA-N 478.976 4.550 0 1 JJAF O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)N1CCc2ccccc21 8598100 BGPRWIWFCWIAMR-UHFFFAOYSA-N 494.572 4.883 0 1 JJAF aggregator COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCc2ccco2)c1 8682046 WOEIFSIYKOKBNF-LEWJYISDSA-N 472.291 4.662 0 1 JJAF O=C(O)c1ccc2c(c1)[C@H](SCCNC(=S)NCc1ccccc1)c1ccccc1CO2 13727030 BRTBMCTUQJSFKN-HSZRJFAPSA-N 464.612 4.764 0 1 JJAF CCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O 15969750 TWFZHMQFVOBNAO-RSXGOPAZSA-N 496.542 4.930 0 1 JJAF biogenic CCOC(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869428 PIFJHAXQZFBLCQ-JOCHJYFZSA-N 482.477 4.958 0 1 JJAF O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cn(-c3ccc(C(F)(F)F)cc3)cn2)CC1 40421504 HFXQEFZKQIJXKM-UHFFFAOYSA-N 492.929 4.704 0 1 JJAF CCCCCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 45195475 QSGLRAJSZHCDFP-OAQYLSRUSA-N 497.583 4.891 0 1 JJAF CCCCN(CCCC)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@@H](N)C(=O)O)cc3)cccc12 70719786 QUJZQZUEQQHLCN-XMMPIXPASA-N 498.645 4.969 0 1 JJAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4C(F)(F)F)CC3)nc2N1 71317508 YFIBOKLKHXZNEU-UHFFFAOYSA-N 482.934 4.620 0 1 JJAF CCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1Br 72176722 AWJFECMHLQAPCL-UHFFFAOYSA-N 495.826 4.935 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCC(C)(C)N(C)C)co1 82071780 LUHIUUZBDRKZLP-QHCPKHFHSA-N 495.645 4.565 0 1 JJAF CCOC(=O)C1=NN(C(=O)CCN2c3ccccc3Sc3ccccc32)[C@@](O)(c2ccccc2)C1 95580671 QAXDRFOFTCWGMA-MHZLTWQESA-N 487.581 4.676 0 1 JJAF CNC(=O)c1ccc(CN2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)cc1 96285453 RZSIDAVYRACEDW-MHZLTWQESA-N 474.649 4.822 0 1 JJAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]4C[C@H]4c4ccccc4)C[C@@H]3C(=O)O)c2c1 96910195 KNGSADMORRGIPY-IIXSCTQXSA-N 474.601 4.883 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C1=CC=CN(C(=O)Oc2ccccc2)C1 100050506 JHANDRZRQKNDTG-HFEWCJDKSA-N 452.507 4.675 0 1 JJAF CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12 101008959 BXGRLXRXUOGKTC-IYARVYRRSA-N 457.500 4.868 0 1 JJAF CCOC(=O)[C@H](C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1 103203794 LUOFANMSYIPEQA-JTQLQIEISA-N 450.969 4.737 0 1 JJAF O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1 108670019 NJZQQPNMYSXORF-VQTJNVASSA-N 452.279 4.744 0 1 JJAF O=C1NCCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc21 113401798 HDTSSQFZHKNWGP-UHFFFAOYSA-N 462.421 4.651 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl 139988801 GATYYZKXXCNCED-UHFFFAOYSA-N 471.941 4.903 0 1 JJAF COCCOc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 167606572 SMUPTAMEIMCAOH-SFHVURJKSA-N 453.457 4.873 0 1 JJAF O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(F)cc1 169305097 NPYYJPYKNZSNMV-UHFFFAOYSA-N 472.498 4.536 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]341 169364805 MDSHXUNGGPYAOM-BIXRANMRSA-N 491.672 4.507 0 1 JJAF COc1c(CO)cccc1-c1cnc2ccc(NC(=O)N[C@H](C)CCCc3ccccc3)nc2n1 169704084 RDVDGQUJOQXOGN-GOSISDBHSA-N 471.561 4.726 0 1 JJAF CCOC(=O)N=[S@@](C)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCC4)n2)c1 219866293 FHEKOHYCVBZJPQ-XIFFEERXSA-N 470.526 4.716 0 1 JJAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](Sc2ccc(Br)cc2)CC(=O)O1 253994943 WXVIQDJXMAVIGD-PRHHUSOWSA-N 469.441 4.720 0 1 JJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O 299876717 GEANZGKXFJQZHS-SROZZXIYSA-N 479.529 4.588 0 1 JJAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)c(Br)c1 299886538 XIMQUSOZPDHTBI-WZAGDLBHSA-N 494.357 4.995 0 1 JJAF NC(=O)c1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 473154713 KRLXYVKWKDSKSA-UHFFFAOYSA-N 463.490 4.705 0 1 JJAF O=C(Nc1ccc(Cc2nc3ccc(Br)nc3[nH]2)cc1)c1ccc(Br)o1 587008759 WKCWIKOIEMQNMV-UHFFFAOYSA-N 476.128 4.919 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1 587221523 VXBNFLBRAXMZQB-OAHLLOKOSA-N 462.909 4.840 0 1 JJAF C[C@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332281 FXAQQXPIFHDSAT-AZGAKELHSA-N 463.461 4.609 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540094 KISNEXXXYYKHHZ-QPPBQGQZSA-N 483.314 4.965 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(N1)c1ccccc1-c1nnc(-c3ccccc3)cc12 962968633 CYLYTGIOFOITJT-RLWLMLJZSA-N 475.882 4.946 0 1 JJAF FC(F)(F)c1cccc([C@]2(c3cccc(C4OCCO4)c3)NCCc3nc4ccccn4c32)c1 962992026 WQJSXUXYAMJGSY-VWLOTQADSA-N 465.475 4.836 0 1 JJAF COc1ccccc1[C@@]1(c2ccc(CN3CCN(C)CC3)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963119783 ZKUVAUDLTZYKFF-HVNZXBJASA-N 485.647 4.894 0 1 JJAF COc1ccccc1C1([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)CCOCC1 963202419 ZJXBVRGVJSOOSR-QUCCMNQESA-N 469.887 4.756 0 1 JJAF CCOC(=O)CCCCC[C@@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963215042 ARXFDDCWRZSGGO-IGKIAQTJSA-N 482.527 4.869 0 1 JJAF CO[C@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1O)CC2)[C@H]1CCOC1 1772635131 RSWZEDXOZHLOGZ-QKKBWIMNSA-N 465.377 4.633 0 1 JJAF COc1ccc([C@H](CN(C)C(=O)c2ccc(O)nc2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 1857754895 UUCKLFGVGCANNI-QHCPKHFHSA-N 461.562 4.588 0 1 JJAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@H]2O[C@@H](COc4ccccc4)OC[C@@]32C)CC1 2356313634 PALHUORHABTHRJ-FWFSFVJGSA-N 485.665 4.649 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)C=Cc5ccccc5)[C@H]4CC1)[C@H]32 2356481258 JQFSBYHMGGXYFT-GDZXGLFHSA-N 456.586 4.564 0 1 JJAF CC(=O)OC[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@H]2[C@@H](C)C=C[C@H](C)C(C)C 2356751646 AMKWDCOUOQBESH-DAJWSGIQSA-N 488.709 4.896 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 769491 KXLBLYGCCPCPJI-AHKZPQOWSA-N 475.564 4.741 0 1 JJAF CC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 776744 SCVYHKKAWKBCIX-AREMUKBSSA-N 476.617 4.859 0 1 JJAF CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1 13441129 RDISPMRBPXPXDR-UHFFFAOYSA-N 468.605 4.925 0 1 JJAF CCN(CC)CC[C@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(C)cc(=O)oc12 13830693 SYGVZHNOQSGBAN-GOSISDBHSA-N 453.535 4.711 0 1 JJAF C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1 13913150 DTYAFBJXWWLRMA-MWTRTKDXSA-N 475.511 4.965 0 1 JJAF CS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC[C@@H]1CC(=O)O 13976321 LNPWCFLOKKYSBZ-GFCCVEGCSA-N 484.521 4.962 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccc(O)cc21 14824516 BOVGMNHHFSGIRN-WNQOEEHFSA-N 461.606 4.810 0 1 JJAF CCN(CC)CCCNc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964591 SIUVUWJGPMLSNL-UHFFFAOYSA-N 494.057 4.862 0 1 JJAF COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)[C@@H](C)C3)cc2)cc1 22924590 RSOCHPRSLOSOOO-LEWJYISDSA-N 456.652 4.928 0 1 JJAF CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2c(c1)OCO2 26743432 AVFDJMFSWGPFFE-SNKIZMBESA-N 462.590 4.697 0 1 JJAF CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]13CCN(CC1CC1)[C@H]2C5 27563289 OMUSJJBIQWMCAN-JXHHNEAKSA-N 456.586 4.791 0 1 JJAF Brc1ccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@@H]5C4)ncnc3o2)cc1 28111018 VILQCBMPUVUHPY-AZUAARDMSA-N 476.378 4.758 0 1 JJAF O=C(CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccncc1)NC1CCCCC1 28360572 MWQAYFNMDNGHPK-UHFFFAOYSA-N 480.012 4.677 0 1 JJAF COc1ccc2c(c1)CC[C@H](N(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)C)C2 28766633 NGRCDEUNBLWRGC-QHCPKHFHSA-N 455.595 4.917 0 1 JJAF Cc1c(C(=O)CC2C(=O)CC(C)(C)CC2=O)c(C(=O)Nc2ccccc2)nn1-c1ccccc1 29123349 JJRMMVVIABVHJE-UHFFFAOYSA-N 457.530 4.580 0 1 JJAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccsc1 29125837 KXDOWKGEEUCMND-UHFFFAOYSA-N 491.078 4.721 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CCC2)CC[C@]314 40632219 HFPMSLYRJZWXDH-YZZONZIWSA-N 457.614 4.859 0 1 JJAF O=C1c2ccccc2[C@@](NC[C@@H](O)c2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 40764169 YUVZTNZEPHNTQT-XRKRLSELSA-N 450.538 4.573 0 1 JJAF CN[C@@H]1CCN(c2ccc(-n3ccc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1 40894449 VFIWBFWFIJFCCD-GOSISDBHSA-N 470.520 4.931 0 1 JJAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C(C)C)cccc2s1)C1CCCCC1 49072375 JGMOCAAMYAMXOV-XJABCFGWSA-N 470.683 4.756 0 1 JJAF COc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OCc1ccccc1 58592633 XELFHZLMVXXOIT-UHFFFAOYSA-N 462.454 4.794 0 1 JJAF CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cnccn2)cc1 72173076 HWMBQCSPTRZEOP-UHFFFAOYSA-N 481.647 4.849 0 1 JJAF CN(CCc1ccccc1)C[C@@H](O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1 73195919 GFTOEKALHLKSKG-XMMPIXPASA-N 453.529 4.695 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(OC)c(OC)c3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066118 JIPASBLOWMTKGR-ROUUACIJSA-N 479.581 4.784 0 1 JJAF COc1cc(-c2nc(NC3CCCCC3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144066 FYGLFFFVSRAHAN-UHFFFAOYSA-N 454.571 4.540 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)Cc2ccccc2OC)C1 82198877 CCMIHMOQTCKBGE-DQEYMECFSA-N 480.649 4.638 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnccc3n(CCc3ccccc3)c2=O)c1F 84602975 GRGZTPUPSMJGKI-UHFFFAOYSA-N 483.540 4.736 0 1 JJAF O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1 95569379 OSPVBOGAWKHUAR-UHFFFAOYSA-N 473.920 4.865 0 1 JJAF CCC(=O)N1CCC2(CC1)CN(Cc1cccc(Cl)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95868614 BEBGZGMIHWIQHU-XMMPIXPASA-N 496.051 4.660 0 1 JJAF Cc1cc(=O)n(C)nc1-c1ccc([C@H](C)N2CC[C@](CC(C)(C)O)(c3ccccc3)OC2=O)cc1 96178399 CEYMUNJCMDJNBN-MMTVBGGISA-N 475.589 4.716 0 1 JJAF COc1ccc(C2=NN(C(=S)NC(=O)c3ccc(Cl)cc3)C[C@H]2c2ccccc2)c(OC)c1 103211426 GKYWBTUYGYHYRB-NRFANRHFSA-N 479.989 4.876 0 1 JJAF Cc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1 114803673 VLSCNLITVRPAPH-UHFFFAOYSA-N 456.959 4.525 0 1 JJAF O=C1c2ccccc2[C@@](O)(c2ccc3[nH]c(Nc4cnccn4)nc3c2)N1c1cccc(Cl)c1F 116264818 SMJZXUBTAZPGGB-VWLOTQADSA-N 486.894 4.743 0 1 JJAF CCCC(CCC)[C@@H]1[C@@H](C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139268432 QKKGAZVBGRKGPO-LOSJGSFVSA-N 474.557 4.834 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1 141663390 QESBRKONDSWGSK-UHFFFAOYSA-N 456.905 4.730 0 1 JJAF Cc1ccc2nc(N3CCN[C@@H](C)C3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1 145964058 DCXKFVRAFWMNLE-IBGZPJMESA-N 484.579 4.740 0 1 JJAF C[C@H](COc1nccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC[C@@H]4N=O)[nH]2)n1)N(C)C 169686159 RJWYJMBVHFBGLF-IERDGZPVSA-N 469.549 4.678 0 1 JJAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169695931 PNQPHJREMQOXLL-RPBOFIJWSA-N 490.556 4.564 0 1 JJAF CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1cccc([N+](=O)[O-])c1)CC(Cl)(Cl)CC3 206137946 APLYXPPJQTTWEK-QGZVFWFLSA-N 477.348 4.629 0 1 JJAF O=C1[C@H]2[C@H]3c4ccccc4[C@H]([C@@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1)N1C=CC=C[C@@H]31 299884703 UHZIXWSEHARNKF-APNLASKRSA-N 460.533 4.977 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(Br)c2[nH]1 586956334 GSYMXVRCLQIVFE-UHFFFAOYSA-N 484.375 4.752 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(C)c(Br)cc2[nH]1)c1ccc(Br)cc1 586986036 UVWREQDNLDYMFE-HNNXBMFYSA-N 451.162 4.816 0 1 JJAF COc1cc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1OCC(=O)Nc1ccc(Br)cc1 586994811 CZJVHQALXNAYHL-UHFFFAOYSA-N 496.317 4.747 0 1 JJAF COc1cccc(/C=C/c2cc(-c3nc4c[nH]c(=N)[nH]c-4n3)c3cc(Br)ccc3n2)c1 587004471 WWLDTTSVEGYTAJ-FNORWQNLSA-N 473.334 4.874 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)CC(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327832 HWQACYIFNUESKF-LADGPHEKSA-N 476.472 4.844 0 1 JJAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587331696 FEQRKHLXCHOYEZ-AZGAKELHSA-N 465.477 4.695 0 1 JJAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccc(C(=O)OC)o1 587405904 YYIMZKIMNZCPFY-QFIPXVFZSA-N 451.475 4.641 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)c(=O)n(Cc2ccccc2)c1 587551436 FIOOKMWLWZQKHQ-WIOPSUGQSA-N 459.885 4.959 0 1 JJAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCCC(=O)O 587593051 BTTLZMAMSHRZRF-BVAGGSTKSA-N 464.470 4.521 0 1 JJAF COc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(C)cc(O)c1C2=O 587602927 ZOCTXXJFHVGXKW-VAVYLYDRSA-N 496.471 4.570 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587699507 SOKADTJGKFRDEA-QKVFXAPYSA-N 468.750 4.542 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587703556 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CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO 2356465120 HHTCBMYCYFBNGN-ZOOYELQUSA-N 474.726 4.795 0 1 JJAF CCc1nc2c(OCc3ccccc3C(=O)OC)cccn2c1N(C)C(=O)Nc1ccccc1OC 61927363 LFWMCXSQJJRKLX-UHFFFAOYSA-N 488.544 4.939 0 3 JJAF COc1cccc(NC(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@@H]2Cc2ccccc2)c1 206043198 XPBBCTJPMVKFRQ-HQQJGFCBSA-N 461.606 4.999 0 3 JJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCc2ccccc2F)c(OC)c1OC 775941 XOBBCXSFEATAJD-UHFFFAOYSA-N 456.514 4.777 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296527 KXZOVNKTMVGIMY-FPOVZHCZSA-N 452.357 4.682 0 1 JJAF Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C[C@@H]2Oc2ccc(C)cc2)cc1 5833776 PKEBFWDTGKVWKA-PCCBWWKXSA-N 450.926 4.911 0 1 JJAF O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2cccnc12 26154571 YYVWHJYWVUYJPO-UHFFFAOYSA-N 450.458 4.845 0 1 JJAF Cc1ccn2c3c(nc2c1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3 29127384 NAFIXABLSKOHPB-UHFFFAOYSA-N 497.672 4.878 0 1 JJAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@](CO)(CCCCNCc1ccccn1)[C@@H]2O 40538178 CNZKIKHSVUYNCS-DDWIEKQYSA-N 464.650 4.553 0 1 JJAF in-vivo Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccn2)n1C 58541555 UZZGHOFNYYNNTC-UHFFFAOYSA-N 486.447 4.644 0 1 JJAF COc1ccc(OC)c(CCNc2cncc(Oc3ccc(C)cc3-n3nc4ccccc4n3)n2)c1 82068459 WSTSPJFGHSFYTG-UHFFFAOYSA-N 482.544 4.983 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)NCCCN3CCCC3)C(C)C)co2)cc1 82070106 WNQNRJUNCZMGQY-VWLOTQADSA-N 498.668 4.657 0 1 JJAF O=C([C@H]1CCCN1C(=O)Nc1cccc(F)c1)N1CCC(c2noc3cc(F)ccc23)CC1 95594300 NSLHGQWSOIEUKR-HXUWFJFHSA-N 454.477 4.509 0 1 JJAF O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1 95597058 ADUCABZHOQVMAT-UNMCSNQZSA-N 453.970 4.952 0 1 JJAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccccc2F)[C@@H](CO)N3)c1 95878437 RCUQZBGZSAJVRC-GDKKVTFASA-N 459.565 4.544 0 1 JJAF O=c1[nH]c2ccccc2n1C1CCN(C2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2Cl)CC1 101653839 ZYBNHROMRPCBTA-SFTDATJTSA-N 451.014 4.816 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1c(F)cc(C(F)(F)F)cc1F 146105153 ZGPNNTSNYGLHHT-SCLBCKFNSA-N 499.480 4.821 0 1 JJAF c1cn2cc(-c3ccc(-c4ccc5cc(C6=NCCCN6)[nH]c5c4)cc3)nc2cc1C1=NCCCN1 204891420 LHCLUUBAVQAJGI-UHFFFAOYSA-N 473.584 4.629 0 1 JJAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(C(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)O1 223523725 PLNJNRADWOMKFK-SCLBCKFNSA-N 498.786 4.895 0 1 JJAF CC(C)(O)[C@H]1O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]23C)C[C@@H]1O 255231317 MBDGNUHNPHPPSE-CHTHDCEYSA-N 490.725 4.891 0 1 JJAF O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2 299832229 SRUBEYBHGYYIOR-UHFFFAOYSA-N 451.570 4.837 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(Br)ncc(F)c4[nH]3)cc2)c1C 586947393 NHVGXRXBQONTCJ-UHFFFAOYSA-N 475.343 4.944 0 1 JJAF Cc1c(Br)cnc2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c12 587063833 AFSCUTAYGWVUBF-UHFFFAOYSA-N 459.731 4.590 0 1 JJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587201734 BUGZKDCHKXRCJE-CYBMUJFWSA-N 486.244 4.786 0 1 JJAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331024 CVFWAZKETNTDFB-LSYYVWMOSA-N 451.453 4.961 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O)cc(O)c1C2=O 587356464 PLWOSAVFKZLUJM-WNJJXGMVSA-N 498.462 4.804 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(OCc2ccccc2)=CO1 587358927 XQPLVUJWPBYUCY-SQHAQQRYSA-N 474.440 4.686 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C[C@H](c4ccccc4)Oc4c(OC)c(O)cc(OC)c41)[C@@H](C2)C3=O 587451957 CDCZCAYFIWFBIA-NWBLWUIWSA-N 460.482 4.585 0 1 JJAF COc1cc2ccccc2cc1[C@@]1([C@@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513823 LHJYZIOKGOJBKA-HLADLETHSA-N 483.564 4.983 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2cccc(Cl)c2Cl)nn1 587544196 MKHQHCMUJKPZEA-GCJKJVERSA-N 454.269 4.983 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Cl)c(Br)cc12 587549792 YGABKOOVQBCNOH-DYESRHJHSA-N 472.678 4.617 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583591 UAMSCFVLRGTEJX-NAKRPHOHSA-N 473.525 4.732 0 1 JJAF Cc1c(C)c2ccc(OC[C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2oc1=O 587611990 SUKFXHGWPGYUPM-YIXXDRMTSA-N 458.466 4.915 0 1 JJAF O=C(O)c1ccc(COc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1 587618288 UATAMCUBUYSPGY-RCZVLFRGSA-N 458.422 4.965 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(I)c2)N1 587738897 RPMIJAUDEAQUDW-VPTHRUTESA-N 464.091 4.956 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2)n1 587763109 IBTJLEXBONARJO-LRTDBIEQSA-N 458.331 4.647 0 1 JJAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587763918 NLEILXGANBDCAZ-IFCGJNOESA-N 495.437 4.589 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587854090 BLSJSSONNZWVMY-CFMSYZGJSA-N 453.377 4.523 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4nc5ccccc5s4)c3)CC2)CC1 618009469 DOBONQCBBJZUCY-UHFFFAOYSA-N 463.695 4.548 0 1 JJAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1 653678292 ZIFCELNSGBFFMV-UHFFFAOYSA-N 471.904 4.932 0 1 JJAF O=C(O)c1ccc(-c2ccccc2[C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962693256 AARWHOULQUKQAU-SFTDATJTSA-N 459.395 4.898 0 1 JJAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962708878 PXICDVHFVFWWPK-WNCULLNHSA-N 494.613 4.817 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](Cc1cccnc1)(C(C)C)N2C(=O)OC(C)(C)C 962712959 ROBOLMWFPBEIFC-KAYWLYCHSA-N 468.569 4.966 0 1 JJAF COc1ccc(C[C@@]2(C)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cn1 963007221 CGEDMVGULRLTOV-AMGIVPHBSA-N 489.959 4.835 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCC(=O)O)c1cccc2ccccc12 963132415 BHNJKSTYYDCVKQ-UQBPGWFLSA-N 482.558 4.651 0 1 JJAF Cn1c([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc2c(Br)cccc21 963177674 OMJJFFXKPPOFQI-ZBEGNZNMSA-N 488.691 4.696 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@]3(C)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c2)c1 963233794 QEBDQCJYRJZCED-LSYYVWMOSA-N 452.510 4.551 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C[C@@H](OC(C)(C)C)[C@@H]1n1cccn1 963841911 SJMALADUUCOVAN-GPYWSNEVSA-N 483.609 4.852 0 1 JJAF CNC(=O)c1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1 1857581575 SCBRAOBHQGABAZ-UHFFFAOYSA-N 471.520 4.931 0 1 JJAF C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)ccc1N(C)CCN(C)C 1857648466 ZFILGZHDVYOEJM-UHFFFAOYSA-N 481.604 4.656 0 1 JJAF CO[C@@H]1c2c(c(C)cc(O)c2C(=O)c2c(O)ccc(CC=C(C)C)c2O)OC[C@@H]1C(C)(C)OC 2356407733 IVWVFCBVDPCALQ-QLXKLKPCSA-N 470.562 4.973 0 1 JJAF CC(=O)OC[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@H]2[C@H](C)C=C[C@H](C)C(C)C 2356751647 AMKWDCOUOQBESH-UURGTFLYSA-N 488.709 4.896 0 1 JJAF CCc1nc2c(OCCOc3ccc(F)cc3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 61906856 UCIBWOZMVXYUHX-UHFFFAOYSA-N 463.509 4.779 0 3 JJAF CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(C)cc1 61923108 DXTNBDZJUXFKHY-DSITVLBTSA-N 450.558 4.849 0 3 JJAF O=S1(=O)c2ccc(Br)cc2O[C@H](COCc2ccccc2)CN1Cc1ccccc1 61944808 IXTJTVYZSNKCLF-NRFANRHFSA-N 488.403 4.618 0 3 JJAF COc1ccc(CN(C(=O)Cc2cccc(OC)c2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)cc1 763096 MRXRUWKBOPCUHZ-RUZDIDTESA-N 488.584 4.676 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCc1ccc(F)cc1 773164 RSNCIUVZJGYKBJ-AHKZPQOWSA-N 492.547 4.692 0 1 JJAF COc1ccc(CN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1 777578 LIDFRRKOVXNXPO-NBGIEHNGSA-N 465.638 4.691 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076212 CRYUUAMSDGDWMY-ZRRKCSAHSA-N 471.601 4.818 0 1 JJAF CCCCc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 13474817 FBBYERPDTXXBTR-UHFFFAOYSA-N 465.623 4.509 0 1 JJAF CCCc1c(OCCCOc2cc(O)c(-c3cc[nH]n3)cc2CC)ccc2c1O[C@@H](C(=O)O)CC2 13738053 PIBAZYPPVCPIBO-XMMPIXPASA-N 480.561 4.923 0 1 JJAF COc1ncc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)c(OC)n1 14977091 SWENZDIIKXTYTP-IBGZPJMESA-N 464.518 4.513 0 1 JJAF O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23360864 JJFAOKMTNYBVNH-UHFFFAOYSA-N 464.556 4.500 0 1 JJAF CN1CCN([C@H](CN2CCN(CCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1 28646101 BIJCCQFBBNTKIO-SSEXGKCCSA-N 474.668 4.518 0 1 JJAF CC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccc(C)cc3)n2-c2cccc(C)c2)C[C@H]1C 33572534 UMZSBNIKNQKPAM-OAQYLSRUSA-N 491.661 4.503 0 1 JJAF CCNc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43079616 HYWPCURCNVJWBD-UHFFFAOYSA-N 465.497 4.808 0 1 JJAF CN(C)CCO/N=C/C=C/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 44265452 ZGYKANRQCBGFFJ-GLARFJIISA-N 458.687 4.798 0 1 JJAF O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)[C@H]2c1cccc[n+]1[O-] 58603033 FTHUGDMAIPIVMA-QFIPXVFZSA-N 498.917 4.654 0 1 JJAF COc1ccc2cccc(Oc3ccc4nc(C)n(C[C@H]5CCCN(C(C)C)C5)c(=O)c4n3)c2n1 73295648 CZCNIZFMOBPOKU-IBGZPJMESA-N 473.577 4.569 0 1 JJAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC 82144714 CWUDDVVIPKGSLF-UHFFFAOYSA-N 470.614 4.746 0 1 JJAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189792 HSQOJBYONIDVGV-UHFFFAOYSA-N 497.430 4.709 0 1 JJAF CCCn1cccc1[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84605389 ZZHSLUPYAPSYDR-NRFANRHFSA-N 452.498 4.521 0 1 JJAF O=C(O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 95564479 QAZGHRFRENNQAG-UHFFFAOYSA-N 465.314 4.745 0 1 JJAF O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccc(C(F)(F)F)cc1 95573444 BCMHLYUXZQOELD-UHFFFAOYSA-N 476.524 4.767 0 1 JJAF COc1ccc(-n2n[o+]c(O)c2-c2nn3cc(-c4cc5cc(Cl)ccc5oc4=O)nc3s2)cc1 98082971 GWQBHTZTZYIFII-UHFFFAOYSA-O 494.896 4.659 0 1 JJAF CC(C)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117684643 BGKJXHURXKKLKN-UHFFFAOYSA-N 456.598 4.764 0 1 JJAF CCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 142560815 NDKRNZIJRIZOLY-NZQKXSOJSA-N 485.477 4.692 0 1 JJAF C[C@@H](CCCc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O 148807928 UJPIOOJJAAMYNA-ZFBSANRWSA-N 451.554 4.834 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169338648 ZVZIAWYLQBHCMQ-HETHIKCESA-N 493.669 4.586 0 1 JJAF COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2cc(C)nc(NCCOc3ccccc3)n2)cc1 206775096 MYOAPUUCPXYLNC-HSZRJFAPSA-N 463.582 4.750 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299877367 HCTISGDNWFDKTH-JFFXSJSQSA-N 453.341 4.748 0 1 JJAF CCCS(=O)(=O)N1CCC(c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)CC1 586952763 NCXGGTIULYOVNQ-UHFFFAOYSA-N 494.539 4.753 0 1 JJAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587167024 FKKZOSLYIGHESS-GFCCVEGCSA-N 483.139 4.991 0 1 JJAF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cccnc4[nH]3)c2o1 587186092 GITKRQBEYNWURY-UHFFFAOYSA-N 498.122 4.826 0 1 JJAF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2c[nH]c(=N)[nH]c-2n1 587198301 XOAALTOCELSBCR-UHFFFAOYSA-N 462.513 4.769 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587230842 JSHKODRNPNIZOZ-UHFFFAOYSA-N 452.417 4.774 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)(c1cc(OC)c(OC)cc1Br)CC2=O 587457294 XKWOWTQFYXAUKP-QHCPKHFHSA-N 493.350 4.548 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(OC)cc1OCC(=O)N(C)C)CC2=O 587469187 LCHRTRIDWDGKDG-GDLZYMKVSA-N 489.568 4.729 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587555926 MQPZHLLOUFRNCJ-HRAATJIYSA-N 461.779 4.874 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)c2ccc3c(O)nc(O)nc3n2)C1 587561029 KCSZJEIKCQEKFX-IKFJIELDSA-N 493.604 4.518 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571009 KMKSYTKBBGBYFE-FKRCVWNDSA-N 476.529 4.501 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589445 OSPDURBJNMXTSA-BWKNWUBXSA-N 459.454 4.762 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCCCC1 587597033 UCSAMWRFSBYLOR-LEAFIULHSA-N 475.541 4.968 0 1 JJAF O=C(O)CCC(=O)CC[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613707 PTKLXEHOZIXXCW-ZJSXRUAMSA-N 452.484 4.525 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3cc(F)ccc3F)c(=O)c3ccccc23)cc1OCC 587670834 IQIFBLQJIGPMPM-UHFFFAOYSA-N 480.467 4.858 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OC 587681078 WCZJYNPJWDZNFJ-VVVCHXIZSA-N 459.153 4.992 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccc(Cl)cc1 587698282 NQBRYALJVQYPHE-LAJNKCICSA-N 463.782 4.988 0 1 JJAF Cc1cc2c(nc1[C@@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)OCCN2C(=O)C(C)(C)C 587774168 MYYJLOPZXQMFGV-ZUOKHONESA-N 476.390 4.687 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@]2(CC(=O)O)c1ccccc1 587828607 PDGWEZYFAYLKDB-WIDSHULWSA-N 494.360 4.975 0 1 JJAF O=C(COCc1nc2ccccc2[nH]1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 618017185 HQBMSRDZLWDFCH-SFHVURJKSA-N 464.953 4.718 0 1 JJAF O=C1[C@H](Cc2ccccc2)[C@]2(C=CN1CCc1cnc[nH]1)NCCc1cc(-c3ccccc3)ccc12 962662547 DQMCDKJHYDSGJL-IGYGKHONSA-N 474.608 4.875 0 1 JJAF Cc1ccnc([C@]2(c3cccc(F)c3F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962671147 SBNVPRNCJQPIDB-KAYWLYCHSA-N 459.496 4.607 0 1 JJAF CCc1cccc(CC)c1NC(=O)C[C@@]1(c2ccccc2)NCCc2ccc(C(=O)N(C)C)cc21 962932473 PZKZANHAKJUATJ-PMERELPUSA-N 469.629 4.931 0 1 JJAF Cc1ccc([C@]2(c3cc(Br)sc3N)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963018476 GCEXXUAZZLMUDG-PSLXWICFSA-N 468.420 4.746 0 1 JJAF CC[C@@]1(c2ccc(C3OCCO3)s2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963139982 LZRHMCDSIBYMSJ-MHZLTWQESA-N 494.613 4.745 0 1 JJAF O=C(O)c1cccnc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1 1772617254 DODWFRAMXPAEHC-JTSKRJEESA-N 489.538 4.933 0 1 JJAF COc1ccc(Cn2nc(C3CC3)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3cccnc3C2)cc1 1857580232 WYQNAERXODCAJW-UHFFFAOYSA-N 497.555 4.523 0 1 JJAF FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=Nc3cc4ccccc4[nH]3)[nH]2)C1 1857654359 JUXFFUXEYZBADD-ZDUSSCGKSA-N 475.425 4.621 0 1 JJAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccc(Br)cc1 13813827 BMBOMFSMAUFHAD-FYYLOGMGSA-N 490.357 4.805 0 3 JJAF aggregator COc1ccc(CN2C(=O)[C@@H](CC(=O)NC3CCCCC3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 61921658 HFMPNNUSCNCYQN-HSZRJFAPSA-N 497.680 4.802 0 3 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201467083 TXMQNIBPOVGEKL-QHCPKHFHSA-N 473.554 4.819 0 3 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 769931 NPVRRAISEOIVKJ-RBBKRZOGSA-N 473.451 4.652 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)cc1 4075610 JMNUMRRBXBBBJZ-VPUSJEBWSA-N 456.590 4.866 0 1 JJAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccncc2S(C)(=O)=O)cc1)c1ccc2ccnc(N)c2c1 26174884 UUIVXUYMNOSHGE-HZHRSRAPSA-N 476.533 4.622 0 1 JJAF O=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1OCCCC[S@](=O)c1ccccc1 26716299 GMPUCSZSPYUANB-PGUFJCEWSA-N 494.565 4.600 0 1 JJAF COc1cc(OC)nc(C[C@@H](C(=O)O)[C@@](C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1 28757378 PWSKRNZJMABAOX-LVXARBLLSA-N 450.535 4.855 0 1 JJAF COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3ccccc3)c2c1 36338715 BIFBKBPQECJWAG-VWLOTQADSA-N 463.578 4.690 0 1 JJAF COc1ccc2[nH]c(C(=O)NCC[C@H](F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 71316456 WBGWXELVCBHOMZ-KRWDZBQOSA-N 493.410 4.764 0 1 JJAF COc1cccc(CNC(=O)[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(C)C)c1OC 82082021 YMHSXJSWCQZRPT-HXUWFJFHSA-N 488.009 4.552 0 1 JJAF CN1CCC[C@H]1CCn1c(CCc2ccccc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185855 XOLFDPNXJMJJEP-QHCPKHFHSA-N 458.585 4.847 0 1 JJAF c1cc2nc(-c3ccc(-c4nc5ccc(C6=NCCN6)cc5s4)cc3)sc2cc1C1=NCCN1 96909281 WBUVMXJYMJEQKC-UHFFFAOYSA-N 480.622 4.940 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC2(COC2)C1 96935090 YXQNVWQALXLRKA-UHFFFAOYSA-N 472.948 4.666 0 1 JJAF Cc1cc(C(F)(F)F)c2c(-c3ccc(Cl)cc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1 103198011 DRBNTSXTZWPQRB-UHFFFAOYSA-N 466.872 4.716 0 1 JJAF Cc1nc(Nc2ncc3c4ccnc(Cl)c4n(C4CCCC4)c3n2)ccc1N1CCNCC1 117695947 MKCUCCYDUHDRDF-UHFFFAOYSA-N 462.989 4.605 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H]1COc3ccccc3C1)CC2 143956590 MXPUIJZIFNRGQM-LJQANCHMSA-N 489.543 4.655 0 1 JJAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1coc2ccccc12 147428314 VTPQDIDZWTVKMY-SANMLTNESA-N 482.964 4.513 0 1 JJAF O[C@](Cn1cnnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(Br)ccc2n1 169709975 ZMHFHDVAVPEGFF-LJQANCHMSA-N 481.247 4.547 0 1 JJAF COc1cc(OC)cc(N(CCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204156440 UUDVUWYNTAVVOY-UHFFFAOYSA-N 472.593 4.672 0 1 JJAF O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1 206773720 VUBAKEJXBPFOBO-RUZDIDTESA-N 457.622 4.851 0 1 JJAF CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@@H](c4nc5ccc(C(F)(F)F)cc5[nH]4)[C@@H]2O3)ccn1 207808568 JKQCEJLFHYXPNJ-PWRODBHTSA-N 466.419 4.771 0 1 JJAF Cc1cc(-n2nccn2)c(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3C)n2)cc1Cl 218092205 ZNWYWQNASHEVMR-SFHVURJKSA-N 469.332 4.828 0 1 JJAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2[C@@H]2CCCO2)n[nH]1 220794858 VBZDQAAZWZQAJG-VWLOTQADSA-N 455.562 4.832 0 1 JJAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)C1 223468921 LMBJYFYBQXYQJB-OAQYLSRUSA-N 490.607 4.796 0 1 JJAF COc1ccc(C=O)c2cc(-c3nc4c(Br)ncc(Br)c4[nH]3)oc12 586904574 XLBPCZVKCHCCGH-UHFFFAOYSA-N 451.074 4.717 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(CC(=O)OCC)cc3[nH]2)c1 587050098 MTTGMKRPWKLVJO-KHPPLWFESA-N 468.941 4.712 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4Cc5cc(Cl)ccc5O4)[nH]c3c2)cc1 587079764 GRWIJPZYOHEAOD-NRFANRHFSA-N 455.923 4.702 0 1 JJAF CC1(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(OCC(=O)O)cc2O1 587356548 QDCAKCGEZNBGTN-IGKIAQTJSA-N 478.472 4.810 0 1 JJAF COC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O 587379886 MAANJGJNUZEPDX-FQRLWBCXSA-N 499.947 4.536 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C=C(c4cc(OC)c(OC)c(OC)c4)Oc4ccccc41)[C@@H](C2)C3=O 587454718 WDMFJINWYRRVPE-VKGTZQKMSA-N 472.493 4.797 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CC3(C)OCCO3)c(=O)c3ccccc23)c(O)c1 587662235 JCCYTKHCHRKDJN-UHFFFAOYSA-N 493.604 4.969 0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(I)c1O 587737922 IGIPVDMLBWYBMT-BCTVWOGZSA-N 492.126 4.531 0 1 JJAF COc1ccc(I)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587738225 LPQAVWJRHIFVDT-VVVCHXIZSA-N 476.127 4.825 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)c(I)c2)N1 587738344 NIJVCIMJOKUJGF-HUTHGQBESA-N 476.127 4.696 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)N2CCN(Cc3ccccc3)CC2)N1 587765536 JVIWGDDKKBKXBE-GAJHUEQPSA-N 460.435 4.760 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)c1cccnc1 587774307 MDUZDEGFKFGWQK-XMHCIUCPSA-N 471.326 4.835 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587834974 URVTUWJZUKJQNH-YDGUKXNOSA-N 468.322 4.678 0 1 JJAF COc1ccc(C)cc1-c1nc2sccn2c1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960398 FYYGZTZFNRQYCC-YWZLYKJASA-N 489.931 5.000 0 1 JJAF COc1ccccc1[C@@]1(C[C@H]2CC[C@@H](C(=O)O)CC2)NCCc2cc3cccc(OC)c3nc21 963040334 WHVSDZTYFBLTED-FSQFJQELSA-N 460.574 4.922 0 1 JJAF Cc1ccc(N=c2[nH]c(Nc3ccc(N4CCOCC4)cc3)ncc2OCc2ccccc2)cc1O 1857594571 PBLSPGUUUHQVLE-UHFFFAOYSA-N 483.572 4.815 0 1 JJAF Cc1ccc(OCc2ccccc2)c([C@@H](C)NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1 1857630292 ZSRBLCBNOKYSQW-QGZVFWFLSA-N 458.967 4.977 0 1 JJAF O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Cl)cc(Cl)cn12 1911584525 AQIVLQPOLXWQOZ-UHFFFAOYSA-N 476.433 4.620 0 1 JJAF CCC(C)=CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)[C@@H]1O 2356424811 VXJGQQSJNMCYDY-NZSLWZAJSA-N 464.643 4.989 0 1 JJAF CC1(C)O[C@H]2CC[C@@](C)(O)[C@@H](CC[C@H]3C(CO)=CC[C@H]4[C@@H](CC[C@]4(C)O)C3(C)C)[C@@]2(C)CC[C@@H]1O 2356587053 WWNUXCFWCRMYCN-SZPRLWPOSA-N 492.741 4.994 0 1 JJAF COC=C(C(=O)OC)C(C)=C(C=Cc1ccc2c(c1)O[C@]1(CO2)O[C@@H](C=C(C)C)OC1(C)C)OC 2356733264 JKVRZMBIOMAYJR-RPLLCQBOSA-N 486.561 4.909 0 1 JJAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)CC3=C(N[C](C4CCNCC4)S3)[C@H](C)[C@@H]2[C@@H]1O 2356825165 VZDTYNMSIMCXFQ-MDKIDVBJSA-N 496.741 4.751 0 1 JJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356850964 QCLYQFRUZCTXEF-ZEVJAHDQSA-N 466.597 4.882 0 1 JJAF CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CC)c3n2)cc1 1488954 CUAUTGRQMYJPFC-UHFFFAOYSA-N 457.578 4.943 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCN(CC)CC 4152058 AUVCUKUFVKMWBW-AZGAKELHSA-N 451.611 4.759 0 1 JJAF O=C1NC(=O)/C(=C2\CN(Cc3ccc(/C=C/c4ccccc4)cc3)S(=O)(=O)c3ccccc32)S1 6011853 QQFWOXRXMMSVEV-HOLJHOGPSA-N 488.590 4.756 0 1 JJAF CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 9412542 FSWCSPWONDDFPU-UHFFFAOYSA-N 474.970 4.596 0 1 JJAF CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1 13647833 QTMASMKMHNYBIC-UHFFFAOYSA-N 494.640 4.989 0 1 JJAF NCCc1c([C@@H](CN)c2c[nH]c3cc(Br)ccc23)[nH]c2cc(Br)ccc12 15253042 OIMJVUYYZQBQMK-INIZCTEOSA-N 476.216 4.766 0 1 JJAF biogenic O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 22032712 FRNMVZXBCHKPGE-HHHXNRCGSA-N 466.572 4.812 0 1 JJAF Cc1c(Cl)c2c(c(O)c1C=O)C[C@H](C[C@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 27405656 DUOHSAGAPUNSAI-XTEARKBBSA-N 479.013 4.983 0 1 JJAF N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12 28826238 OSZKMUKSWPOACY-UHFFFAOYSA-N 455.606 4.936 0 1 JJAF O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1 29045284 PHGQFDGZFPQJNG-DVECYGJZSA-N 499.442 4.574 0 1 JJAF CCCCn1c(=O)c2cc(Cl)cnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051107 TUEKJIBMPXTDMM-UHFFFAOYSA-N 459.941 4.547 0 1 JJAF Cc1ccc(S(=O)(=O)n2cc([C@@H](O)c3ccc(Cl)cc3Cl)cc2C(=O)OC(C)C)cc1 29562150 JZRZJYHUGZTRFM-OAQYLSRUSA-N 482.385 4.987 0 1 JJAF CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1 36184585 FHATUCFTBPTWGI-QDMVCWPOSA-N 492.422 4.971 0 1 JJAF COc1ccc(Oc2cccc3c2S(=O)(=O)N(C2CC2)C[C@H](COCc2ccccc2)O3)cc1 72136573 OJOZSXQYUVGZKG-HSZRJFAPSA-N 481.570 4.618 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCCCC1)O2 82180809 NRMTVYHKWSHZSW-RBBKRZOGSA-N 457.615 4.563 0 1 JJAF COc1cc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82181092 RXEHREWMAZHYBP-HXUWFJFHSA-N 493.011 4.957 0 1 JJAF COc1ccccc1[C@H]1C(S(=O)(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 96176818 QLBOOHNTSPMIHT-QFIPXVFZSA-N 467.543 4.944 0 1 JJAF O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1 114600815 DCVQHBNYAZYIKB-UHFFFAOYSA-N 483.968 4.698 0 1 JJAF COc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1 141833543 PLNKGQHICRZXGJ-AREMUKBSSA-N 488.569 4.931 0 1 JJAF O=C(NCc1ccccc1)[C@H]1C(=O)Nc2sc3c(c2C(=O)N1Cc1ccc(Cl)cc1)CCCC3 142964165 UCMOWYMHBNVWAV-QFIPXVFZSA-N 494.016 4.560 0 1 JJAF N#Cc1cc(Oc2ccc(-n3cc([C@@H](O)C(N)=O)c4ccccc43)cc2)ccc1C(F)(F)F 146638014 XMGOVZAEDNVEFO-JOCHJYFZSA-N 451.404 4.832 0 1 JJAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](Sc2ccc(Br)cc2)CC(=O)O1 169367863 WXVIQDJXMAVIGD-HHSIDCJUSA-N 469.441 4.720 0 1 JJAF CCC(=O)[C@@H]1[C@@H](c2ccc3c(I)c(OC)ccc3c2)C[C@@H]2CC[C@@H]1N2C 169368200 SEXMPSRXTAKRNW-CQSHLORDSA-N 463.359 4.998 0 1 JJAF COc1cc(CCC2=NC(=O)N[C@H](c3ccccc3)[C@H]2C(=O)CCc2ccc(O)cc2)ccc1O 169729748 NBWHYJHQFOWTJH-KAYWLYCHSA-N 472.541 4.763 0 1 JJAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@@H](c4ccccc4)C4CCCC4)cc23)c1 204668529 UHHXDRMIOILEHF-DEOSSOPVSA-N 474.586 4.790 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4C[C@@H](Cc5c(F)cccc5F)CN(C)C4)cc23)ccn1 205011808 GRBDVHLCKCHEEW-FXAWDEMLSA-N 475.543 4.504 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 208643573 RIHPGEQRXLDFCB-HWBMXIPRSA-N 493.357 4.969 0 1 JJAF CC(C)COc1cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2cc1Br 586920048 FAMIJGXLCVWRPE-UHFFFAOYSA-N 477.424 4.865 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(Cc3csc(NC(=O)OC(C)(C)C)n3)nc2c1 587019029 FLUZKMNRZQQWMA-UHFFFAOYSA-N 481.372 4.896 0 1 JJAF Nc1ccc(N)c2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336032 NBZSNOGPEFBSHX-YWEHKCAJSA-N 466.468 4.543 0 1 JJAF CCOC(=O)C[C@]1(COCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351923 NMWRKRZVVARLGA-XNMGPUDCSA-N 464.489 4.799 0 1 JJAF COc1ccc([C@]2([C@H]3CCCN3C(=O)OC(C)(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587395945 PKUARQPVZGRIJB-GJZUVCINSA-N 452.551 4.846 0 1 JJAF CCOC(=O)[C@]1(c2c(-c3ccc(C)cc3)nc3ccccn23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435216 DOHIIIVOGLKNBQ-NGOKVRLYSA-N 468.509 4.524 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Cl)ccc3O)c(=O)c3ccccc23)c(O)c1 587666112 TWFNZVJIKWSXHK-UHFFFAOYSA-N 463.921 4.663 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(OC(F)F)c3)c(=O)c3ccccc23)c(O)c1 587666948 IPICAXXOXHQDIO-UHFFFAOYSA-N 479.483 4.905 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3N3CCCC3)c(=O)c3ccccc23)c(O)c1 587667500 MLADMJCLAZTAJH-UHFFFAOYSA-N 482.584 4.904 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc3c(c2)OCO3)(C(F)(F)F)N1 587706171 ORKKFLRKXZAEED-APBUJDDRSA-N 474.248 4.882 0 1 JJAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760342 PDWGANRDMKZFOM-LFVRLGFBSA-N 473.342 4.603 0 1 JJAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587763922 NLEILXGANBDCAZ-PJUBBZNESA-N 495.437 4.589 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3cc(OC(C)(C)C(=O)O)ccc32)N1 587797866 YAMXHKWYARAHAR-ZAMGYDSWSA-N 462.359 4.944 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OCC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802433 RWXKSNZOGWTBSC-FPTDNZKUSA-N 450.348 4.718 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)N1 587825726 IEOMXUYJAJETOB-CYBMUJFWSA-N 484.321 4.811 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccncc2)(c2c(N)sc3c2CCC3)N1 587854878 DQIKDWMVULLYGA-VERVWZFWSA-N 458.400 4.942 0 1 JJAF O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2cc(Br)ccc2o1 653749450 VJNXBOGTHLVRHZ-UHFFFAOYSA-N 491.139 4.537 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cnc(CC(C)C)s1)N(C(=O)c1ccccc1N)CC2 963145192 XAPDFTOMVVGKPY-HSZRJFAPSA-N 451.592 4.729 0 1 JJAF Cc1cccc2c1[C@](c1cccs1)(c1nccn1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905101 VXPUEXGPOSIRSJ-IQGLISFBSA-N 467.591 4.718 0 1 JJAF CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 1772640922 ILIBVZQYUORVEK-UHFFFAOYSA-N 457.939 4.741 0 1 JJAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cc1C(F)(F)F 1857563239 OJEAYTLHOJKPMI-UHFFFAOYSA-N 481.478 4.530 0 1 JJAF CCCN1C(=O)[C@](O)(CC(=O)c2cc(Br)c(Br)o2)c2cc(Cl)ccc21 1857565166 HFJULEYRSWXTAS-KRWDZBQOSA-N 491.563 4.675 0 1 JJAF O=c1c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2nc2n1CCc1c-2[nH]c2ccccc12 1857566137 XBSWKXPWDFPGBG-UHFFFAOYSA-N 482.974 4.617 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]21 1857584598 QJJYVPRKXWLVCX-WVBUVRCRSA-N 460.854 4.649 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2 1857610461 MMXVCJZOSNTZOU-ZJNRKIDTSA-N 490.461 4.636 0 1 JJAF O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CNc4ccccc4)nn3)ccc12 1857656366 FIYZRQIKSSLTTD-UHFFFAOYSA-N 482.540 4.759 0 1 JJAF CCOP(=O)(N[C@]1(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21)OCC 1911574739 VTNYZPBSSPYIPK-IBGZPJMESA-N 453.273 4.610 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCC=CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356443902 CSYZPSXDHSFGRE-WOYNUSMLSA-N 473.566 4.577 0 1 JJAF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H]4[C@H](C[C@@]3(C)CC[C@@]21C)OC(=O)[C@@]4(O)CO 2356618613 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4.807 0 1 JJAF Cc1c(OCc2ccccn2)ccc2c(=O)nc(N(Cc3ccccn3)c3cccnc3)oc12 95563311 AVKNEJUCTKSOFR-UHFFFAOYSA-N 451.486 4.599 0 1 JJAF CC(C)Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167399 XUADQIJBONHOEC-UHFFFAOYSA-N 454.538 4.659 0 1 JJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2nc(-c3c(F)cc(O)cc3F)ccc2F)C1 96177685 IBPPUPVBEOSTDV-LZWOXQAQSA-N 455.480 4.923 0 1 JJAF COc1cc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)ccc1C(=O)N1CCC(O)CC1 114712855 FIMRVLDGXOGYFP-UHFFFAOYSA-N 496.633 4.769 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccc(F)cc1)CC2 144183153 XTQPKUWCGNOOME-UHFFFAOYSA-N 466.484 4.535 0 1 JJAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F 165199595 QGPHIACZTUTSAR-DEOSSOPVSA-N 495.517 4.751 0 1 JJAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cccnc5)c4)c3)cc2C1 167956320 DMUQABHLWVFXEJ-UHFFFAOYSA-N 476.580 4.919 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1 201598474 MUIYEIYEWUPERU-UHFFFAOYSA-N 456.905 4.730 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)C(CO)(CO)[C@@H]2CC4)O1 257511389 PGCCXLDWXXFVMP-NSYGNJQYSA-N 474.682 4.568 0 1 JJAF endogenous,in-man C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 261145798 NUUCRVJEHQBAKP-PNGYXXDVSA-N 491.669 4.860 0 1 JJAF C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 299807110 OIODEYGULCNQIN-OZHUBHEGSA-N 488.459 4.707 0 1 JJAF Cc1c(Br)ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586951261 SQMVLSJWGWXRIY-UHFFFAOYSA-N 463.401 4.566 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc([C@H](C)NC(=O)c4cc5c(C)nn(C)c5s4)[nH]c3c2)cc1 587038900 UVVFOAFYYIJICQ-AWEZNQCLSA-N 489.557 4.889 0 1 JJAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cnc(C(F)(F)F)[nH]c-5n4)(C3)C1)C2 587088027 SDODZFPSKHTNOW-APXORSLESA-N 499.324 4.725 0 1 JJAF CC(C)(C)OC(=O)NC1(c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CCC(O)CC1 587237243 NVHWIYCBSPVXFI-UHFFFAOYSA-N 478.309 4.999 0 1 JJAF 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JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccc(Cl)cc2)(c2c[nH]c(C(N)=O)c2)N1 587703777 ZVMYEAUPAOKRSW-IPQOISQHSA-N 476.777 4.689 0 1 JJAF COc1ccc(C(=O)CC[C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587810775 UNOZDPWSRCJDAB-LFVRLGFBSA-N 478.358 4.854 0 1 JJAF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)sc2c1C(=O)N/C(=C/Cl)N2 587855754 VYMDUSBVRSIYHR-LYWPEYQCSA-N 470.795 4.949 0 1 JJAF COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(c1cccc(OC(F)F)c1)N(C)[C@@H](C)C2 962637731 TWCATEFMKMOKMR-XMHCIUCPSA-N 473.438 4.947 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(COc1ccc(F)c(F)c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962639728 WCADXFYSIVCCRR-SQJMNOBHSA-N 475.488 4.708 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cnn3ncccc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677717 MKIYLIBYNVVCME-JOCHJYFZSA-N 482.462 4.553 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(OC)c(F)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962701208 JQEWJFDFIAJQPH-CJAUYULYSA-N 461.574 4.924 0 1 JJAF Cc1ccc([C@]2(COc3ccc(C=O)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C 962978568 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FOJUOBMWZQBUCJ-ARNLJNQMSA-N 451.586 4.854 0 1 JJAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@@]2(C)C=C1 2356417080 OVJNKAWWCRMIMP-UVPHQVAXSA-N 488.709 4.571 0 1 JJAF CC(=O)OC[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)C 2356632241 IDQDRQKBUHBSKB-KXPJUYHSSA-N 476.698 4.874 0 1 JJAF CC1(CCC[C@H](O)CC(=O)CCc2ccc(O)c(OCN3C=C4C=CN=C4C3)c2)CCCC1 2356826065 HVTBOPNAXYBUHU-QFIPXVFZSA-N 452.595 4.900 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCc1ccccc1N 773232 SZQFEEIJXKEMOL-UPVQGACJSA-N 467.928 4.868 0 1 JJAF CCCOc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555096 DRYZNZVQHCFGSD-UHFFFAOYSA-N 482.544 4.897 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCCC1 4296625 QUFUOFZJTIUJTH-VWNXMTODSA-N 473.976 4.572 0 1 JJAF COc1ccc(OC[C@@H]2CN3[C@@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 13782987 CAOJJKCAKMDGBQ-NSEXGNSCSA-N 460.368 4.604 0 1 JJAF COc1cc2c(cc1O)[C@H](Cc1ccc(OC)c(O)c1Oc1cc(C=O)ccc1OC)N(C)CC2 14615804 FNSQOYOTFLMRDA-FQEVSTJZSA-N 479.529 4.500 0 1 JJAF biogenic N=C(N)c1ccc(C(=O)NCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)cc1 26395914 DFFMTKSEWMVESR-UHFFFAOYSA-N 490.607 4.853 0 1 JJAF CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccccc5F)CC4)ncn3)cccc2s1 28702005 UXOPJAPVVDVYHD-MRXNPFEDSA-N 492.580 4.859 0 1 JJAF Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(CN(C)c4ccccc4)cc32)n1 29133893 MJYGFHYQTLKHAA-UHFFFAOYSA-N 470.621 4.636 0 1 JJAF c1ccc2/c(=N\CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3 35033568 PGTWZAKNFNDYAO-FUEWEDNTSA-N 466.633 4.731 0 1 JJAF COc1cc2nc(N(C)C)nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC 45302600 SEJYBOCEQOUEPN-UHFFFAOYSA-N 454.534 4.855 0 1 JJAF Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 45495023 ONHNSNLGKLENBX-GOSISDBHSA-N 464.896 4.518 0 1 JJAF O=C(N[C@H](COCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2ccccc2)n1 82074166 IDFIOWJSJKOGHX-HSZRJFAPSA-N 477.630 4.822 0 1 JJAF C[C@@H]1C(O)=C(C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1 84403435 KGJMRHPWMFBOSE-GOSISDBHSA-N 466.534 4.677 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C 101636255 MDDQIOXYIZYHFT-QVKFZJNVSA-N 481.519 4.692 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1 103135128 HKQDWPVZYBWIRG-OAQYLSRUSA-N 472.976 4.934 0 1 JJAF O=C(c1cc2cc(-c3ccccc3)ccc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1 113207247 GJZXRKZHLMJZPE-UHFFFAOYSA-N 479.605 4.733 0 1 JJAF CCC(C)(C)c1cc(NC(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)c(OC)c([C@@H](O)C(F)(F)F)c1 143103929 GYHQYIGOMCVUPF-SLYNCCJLSA-N 466.500 4.758 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169362555 ZSXCQUHBSATCCZ-RVXHQRJRSA-N 483.608 4.695 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 169689251 UMAQAKLJAZMSSR-DHIUTWEWSA-N 456.454 4.833 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1ccc(F)cc1 206782814 VSQINLRSQSHLAI-HXUWFJFHSA-N 476.913 4.683 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)NCc1ccccc1Cl 206815495 FUJCPBKBSNIREE-FQEVSTJZSA-N 492.384 4.771 0 1 JJAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)cnc3C(F)(F)F)c(Cl)cn2)CC1 261173511 UGYVYEPMPIGBEY-SHTZXODSSA-N 484.954 4.731 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1 299885882 WFUYPWVFHODYLF-XTPPZHNQSA-N 483.561 4.730 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(Cl)cnc(Cl)c2[nH]1 586937640 SGKREKWLVHCGTJ-ZDUSSCGKSA-N 459.424 4.654 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C[C@@H]2CCCC[C@@H]21 586958583 HHCRSGNMZNFBEM-RCBQFDQVSA-N 479.375 4.554 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(C(=O)OC)ncc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587057644 WASJOKNTCYABMX-IBGZPJMESA-N 487.343 4.616 0 1 JJAF NS(=O)(=O)c1cccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12 587064176 OCSOGBSYTUZELF-UHFFFAOYSA-N 466.950 4.564 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2ccc(C(=N)N)cc2[nH]1 587073639 MRVMALSXJCROAX-DEOSSOPVSA-N 453.974 4.969 0 1 JJAF O=C(O)CCC(=O)CC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348185 CMWRWHPRWNCYRX-XNMGPUDCSA-N 462.473 5.000 0 1 JJAF CC1(C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(OCC(=O)O)cc2O1 587356549 QDCAKCGEZNBGTN-RPLLCQBOSA-N 478.472 4.810 0 1 JJAF COc1cccc(-c2cc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)nc3c2oc2ccccc23)c1 587366003 PLLLJBCNGDJGMN-UHFFFAOYSA-N 488.521 4.687 0 1 JJAF CN(C)/C=C1\CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514814 PNQXTZFYBWRZNA-FUNDWSOLSA-N 460.574 4.757 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1c(I)cccc12 587567845 FKRPGBCHRDIEQI-DENIHFKCSA-N 470.262 4.800 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)NC3CCCCC3)c(=O)c3ccccc23)c(O)c1 587670076 NDMONHGGDFHPTP-UHFFFAOYSA-N 450.608 4.671 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCO3)N1 587704688 JKFPOKJBHNZQMC-OVWNDWIMSA-N 474.248 4.616 0 1 JJAF COc1cccc(C)c1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587785677 FGTBZBDDAWGXOG-UHFFFAOYSA-N 469.589 4.547 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)N1 587843639 TZAUVZRNVXXBSP-CVFBZQACSA-N 472.395 4.806 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846196 HDGXJWBSGKCXHQ-YUNKPMOVSA-N 454.361 4.907 0 1 JJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587928069 VUGUOYUIMCLSNH-FQEVSTJZSA-N 481.574 4.931 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963202372 YZNMITMGOOKBCD-JTSKRJEESA-N 469.887 4.935 0 1 JJAF Cc1cccc2c1[C@](C)(c1cc(Cl)cnc1C(=O)O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963852624 CPMXHVQLLDNOBW-GYCJOSAFSA-N 474.941 4.642 0 1 JJAF CNC(=O)c1cc(Nc2ncnc(NCCCOc3cccc(C(F)(F)F)c3)n2)ccc1Cl 1772617536 DCHBCPWOCGTKJJ-UHFFFAOYSA-N 480.878 4.528 0 1 JJAF COc1ccc(-c2cn3cc(C4=CCN(C(=O)COCc5ccccc5)CC4)ccc3n2)cc1OC 1857568558 HLXUTTJUMLPCSB-UHFFFAOYSA-N 483.568 4.851 0 1 JJAF CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@H](O)CN2CCc3cccc(C(=O)O)c32)c1 1911583731 PKASBNFVFWUNOA-JWQCQUIFSA-N 458.558 4.664 0 1 JJAF C[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc2c(c1)OCO2 1911586267 JSYWPVYDHGFCAX-LBPRGKRZSA-N 451.832 4.693 0 1 JJAF COC(=O)[C@](C)(O)[C@](O)(C[C@@H](C)CCC=C(C)CCCC(C)=CCCc1ccoc1)C(=O)OC 2356599057 MHRVDVNDBGMQTP-CAVYSCNFSA-N 478.626 4.910 0 1 JJAF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21CO 2356775246 JNMZYUSSPYVEHM-JMHMSCFRSA-N 450.704 4.773 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@@H]1[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@]3(O)C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO 2356785315 AAWASSXWFHORLP-SUJUVKLBSA-N 492.741 4.588 0 1 JJAF O=C(Nc1ccccc1Cl)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2F)on1 61925654 SWKOJMQOYUZTKF-SFHVURJKSA-N 481.908 4.774 0 3 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccccc2OC)cc1 771476 FMVBTTJKNZVZGS-IXCJQBJRSA-N 488.584 4.943 0 1 JJAF COc1ccc([C@H]2CN3C(=O)CN(CCCc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2135129 COZOGIOGAGVPJN-OOWIMERYSA-N 493.607 4.841 0 1 JJAF biogenic COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3nc(C(C)C)cs3)CC2)[C@H]1O 12047461 YTIVBVYSHKUGRK-FTJBHMTQSA-N 491.657 4.655 0 1 JJAF COc1ccccc1N1CCN(CCCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 13475453 XWGALKWUNRLJBC-UHFFFAOYSA-N 485.632 4.578 0 1 JJAF O=C(Nc1ccccc1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1 28876343 BORMKYPWPLJWNS-UHFFFAOYSA-N 451.935 4.521 0 1 JJAF COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br 28878842 XBBMUPXDWVQMOZ-ZGXSERFNSA-N 466.420 4.608 0 1 JJAF COC1(c2cccc(CN(c3ccccc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1 66074255 QQVPHDTXMGWCCI-UHFFFAOYSA-N 481.614 4.884 0 1 JJAF CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 71282270 BQCRYEIUZKUETE-IBGZPJMESA-N 483.412 4.795 0 1 JJAF COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(OC(C)C)c(OC)ccc23)cc(OC)c1OC 72179907 WDBAWQQAXNCWMA-UHFFFAOYSA-N 480.517 4.886 0 1 JJAF Cc1ccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 73196526 MSIRYJIWVWOPKU-AREMUKBSSA-N 476.592 4.512 0 1 JJAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)cs2)c1 82081219 TXLSFGLTPAMXTD-IBGZPJMESA-N 483.634 4.686 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCCC3)c(-c3ccc(F)cc3)n2)cc1OC 82140737 VBTYGLZFLOTHDG-UHFFFAOYSA-N 478.568 4.605 0 1 JJAF CCC(=O)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95793659 BSTAXLXYTAEMTI-QHCPKHFHSA-N 482.024 4.649 0 1 JJAF CCC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95865403 MUXBQHBIXQTCCD-QHCPKHFHSA-N 482.024 4.649 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(CC2CC2)CC1 95865637 LEAAURPZPVPORN-XMMPIXPASA-N 492.595 4.640 0 1 JJAF COc1c(N)cccc1CNC[C@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C 114099435 VJOGPDBDIJGORY-SFHVURJKSA-N 490.044 4.503 0 1 JJAF CCn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl 116446157 IYWMCXIXRQMCTO-NSHDSACASA-N 459.349 4.516 0 1 JJAF CCO[P@@]1(=O)N=C(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)Nc2ccc(C#N)cc21 116716973 ZGKPCSLVLWWBPF-OGPYBGEISA-N 472.526 4.742 0 1 JJAF Cn1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)NCCO 143663491 ZTJYVKSEZOHGTH-UHFFFAOYSA-N 459.493 4.634 0 1 JJAF NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2ccccc2F)CC1 148540314 UPCMRVZQJLKQQG-UHFFFAOYSA-N 486.591 4.519 0 1 JJAF COc1cc([C@H]2NC(=O)N=C(C)[C@@H]2C(=O)O)ccc1OCCn1c2ccccc2c2ccccc21 169720039 JUIFUQDVLAHWHY-LOSJGSFVSA-N 471.513 4.808 0 1 JJAF CCCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 199941261 MIQKBARVRMRLRP-UHFFFAOYSA-N 455.205 4.712 0 1 JJAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc([C@@H]3CCCCN3)cc2)ncc1C(F)(F)F 201623257 OUVXLKVLJYMWRT-QFIPXVFZSA-N 483.538 4.867 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(OCCc2cccc(O)c2)c1 223395307 LKTMGFOGLFILKL-VWLOTQADSA-N 490.600 4.669 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1 299881109 NKSCAALPXUCEOB-XTPPZHNQSA-N 483.561 4.730 0 1 JJAF O=C(NCCCc1nc2nc(N3CCC[C@H]4CCCC[C@H]43)ccc2nc1O)OCc1ccccc1 299886460 XFFDCMOUDMPAHR-NFBKMPQASA-N 475.593 4.748 0 1 JJAF O=C(O)c1cc(Br)cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12 586961495 VQCMMZVCASRIPC-VWLOTQADSA-N 486.185 4.527 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C)cc(Br)c2[nH]1 586979471 DAJOFUVSTVCYBS-UHFFFAOYSA-N 454.118 4.796 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2ccc(C(=N)N)cc2[nH]1 587142001 IEMHXHPBQVMQQY-LIRRHRJNSA-N 473.936 4.769 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1)OCc1ccccc1 587203079 HXEKJWPLJMEEDL-SFHVURJKSA-N 482.899 4.851 0 1 JJAF CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)c1ccc(C)cc1 587216682 JNJGBTUKQVUWPE-QFIPXVFZSA-N 482.993 4.745 0 1 JJAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587231748 PRJRMHOSPDHRAD-HZPDHXFCSA-N 466.420 4.787 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587232904 DVGCTAVUPXVKRZ-IRXDYDNUSA-N 486.594 4.533 0 1 JJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(CO)cc21 587357982 VHDYUDYRPBKRQC-UHSQPCAPSA-N 466.464 4.871 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(I)c(Br)cc1F)O2 587387044 NTJVJPJLNFHFJK-HNNXBMFYSA-N 476.083 4.790 0 1 JJAF COc1ccc([C@@H]2Oc3ccc(C)cc3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1OC 587407252 BFHBZXGXVVJNJS-SVBPBHIXSA-N 459.498 4.623 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OCc4ccccn4)c(OC)c1)[C@@H](C2)C3=O 587411566 DTOLZFMCBYSLDR-GAJHUEQPSA-N 482.330 4.929 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)cc1N1CCOCC1 587538888 HAIFPDHPBAYQJF-ZJSXRUAMSA-N 482.330 4.694 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(I)ccnc1Cl 587572278 UVHGLAMHPYNIAN-YJBOKZPZSA-N 479.657 4.748 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3OC(F)F)c(=O)c3ccccc23)c(O)c1 587667841 VBQSYGSMTLPELQ-UHFFFAOYSA-N 479.483 4.905 0 1 JJAF COC(=O)[C@@]1(/C=C/c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587678924 LAKZYEYLGZKHOO-SOUFYDLCSA-N 483.175 4.967 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cccc2N2CCOCC2)N1 587680616 UELYIQQICMOLFA-FKIZINRSSA-N 484.207 4.811 0 1 JJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587747456 QTDHTJJKJZOWOS-OZAJXLCCSA-N 451.339 4.849 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587765065 BQQIFJWYXHBSDS-UBMNLSNXSA-N 499.421 4.528 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587849244 KRYKDJUFVGETSS-MWTRTKDXSA-N 474.395 4.840 0 1 JJAF CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1 621429338 IVMQSFDRSUFHGW-XBNYWBBASA-N 489.037 4.607 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cc(Cl)cnc1F)N2C(=O)OC(C)(C)C 962716303 YUDDHQIWHJDWHW-FDDCHVKYSA-N 464.896 4.754 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1cnc(Cl)cc1NC)N2C(=O)OC(C)(C)C 962722225 YFQDOSXQZRSQHJ-HYBUGGRVSA-N 475.948 4.656 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccc(Cl)c2)(c2ccccc2CN2CCSCC2)N1 962906899 RLOLNDHVZKJPDP-RPLLCQBOSA-N 497.035 4.919 0 1 JJAF Cc1cc(N)c([C@@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1Br 963177051 NEJIXPIMUCUCDY-RDTXWAMCSA-N 477.708 4.874 0 1 JJAF COc1ccccc1CN[C@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772573437 IHSYYAPBSVGWJZ-NRFANRHFSA-N 482.609 4.710 0 1 JJAF NCCCOc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1 1857578639 ZXGUOQGZIKIBCM-UHFFFAOYSA-N 479.572 4.600 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3cccc4[nH]ccc34)c(O)cc2Br)C1=O 1857594973 STTCAXGJSBVFDP-LSCVHKIXSA-N 459.321 4.881 0 1 JJAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3sccc23)c(F)c1 1857757309 KRDNEZXQDRABFC-UHFFFAOYSA-N 491.479 4.868 0 1 JJAF Cc1cc(-n2cc(COc3cccc(-n4c(C)nc5ccccc5c4=O)c3)nn2)cc(C)c1C 1857767351 PJCXJNIFMSYBMC-UHFFFAOYSA-N 451.530 4.779 0 1 JJAF COC(=O)[C@](O)(C[C@@H](C)CCC=C(C)CCC=C(C)CCCc1ccoc1)[C@@](C)(O)C(=O)OC 2356505589 JKWBGEZEBFVNFX-WDDWZANVSA-N 478.626 4.910 0 1 JJAF COC=C(C(=O)OC)C(C)=CC=Cc1ccc2c(c1)O[C@]1(CO2)O[C@@H](C=C(C)C)OC1(C)C 2356703263 UKZBFRLDRGPOEJ-JYFHCDHNSA-N 456.535 4.935 0 1 JJAF C[C@]12CC[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)[C@](C)(CO)[C@@H]1CC[C@@H]1OC(=O)C[C@H]12 2356833791 KKCVVDIZEVJPGV-FDNYNCRQSA-N 455.473 4.763 0 1 JJAF Cc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 61923857 IJTSHNSHVVORRG-ZNZIZOMTSA-N 488.613 4.554 0 3 JJAF CC(C)NC(=O)[C@@H]1C(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1C(=O)c1ccco1 103048942 KADLORQESYQCKX-NRFANRHFSA-N 455.436 4.973 0 3 JJAF O=C(Nc1cc(Cl)ccc1O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 3629377 YDUVQDFFGIYAHF-UHFFFAOYSA-N 476.798 4.755 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204918 GUVFTZOTMZXVKL-PWWKTKHKSA-N 482.939 4.819 0 1 JJAF COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(C)c(F)c3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1 4759591 XMIXNJSBLHYZSB-RLWLMLJZSA-N 476.504 4.994 0 1 JJAF CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccc(F)cc4)c4ccccc34)CC2)C1=O 13759409 YMSOKXWNHGAVTP-UHFFFAOYSA-N 480.653 4.983 0 1 JJAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)cc1 15956504 HLISWTKXULUEDQ-NAKRPHOHSA-N 497.595 4.530 0 1 JJAF biogenic CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C(=O)C1CC1 16569231 SONOTECSQMLCET-MHZLTWQESA-N 457.574 4.961 0 1 JJAF COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](O[C@H](O)CC(=O)c4ccccc4)O3)c(Cl)c2c1 26167358 UOPFTUSLGVMEDZ-BHIFYINESA-N 479.920 4.574 0 1 JJAF Cc1ccc(N2CCN(CC[C@H]3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)nc1 26474464 QWHSBYINCXCKII-DEOSSOPVSA-N 468.601 4.999 0 1 JJAF C[C@H](Nc1nccc(-c2[nH]c(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1 27183902 HTAJXZRIRSJMGV-SFHVURJKSA-N 472.568 4.759 0 1 JJAF CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@H]3[C@H](CCCCCO)SC[C@@H]32)c1 28769729 SEMIAZTZYZFJPX-GMQQYTKMSA-N 494.657 4.935 0 1 JJAF COc1cc2c(cc1OC)[C@@H](Cc1ccc(C)c(C)c1)N(CC(=O)NCc1ccccc1)CC2 34310054 CICZEQONYJJENP-AREMUKBSSA-N 458.602 4.779 0 1 JJAF CCC(CC)(c1ccc(NC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1 34886776 UPYCIZFGNHQSSV-OZXSUGGESA-N 457.655 4.960 0 1 JJAF CNC(=O)CN1CC[C@H]2[C@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 36331812 YURQMMUFTHDOOJ-TZYHBYERSA-N 468.613 4.980 0 1 JJAF C[C@H]1CC[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 36381638 BBPUCEWIGIUQLX-JNHSIYEJSA-N 477.830 4.647 0 1 JJAF C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4Nc5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@H]13 38749701 NGWRTMWKLOPVRM-XOXRVNOMSA-N 494.639 4.668 0 1 JJAF Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCC(=O)N(C)C)c2n1 43021243 HEEVZLNXQKJFBZ-UHFFFAOYSA-N 463.969 4.592 0 1 JJAF O=C(c1ccc(-c2cnc3c(c2)N(Cc2ccccc2)CCN3)cc1)N1CCC[C@H]1CN1CCCC1 49808206 MUIWEJMWBLMKMV-MHZLTWQESA-N 481.644 4.881 0 1 JJAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)C(C)(C)C)(c2ccccc2)c2ccccc2)n1 72171914 LEZWTAMVZNGVIY-QFIPXVFZSA-N 462.546 4.501 0 1 JJAF COc1ccc2cc3[n+](cc2c1NCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 73196014 DGAFJUHJQSFWIQ-UHFFFAOYSA-O 455.534 4.969 0 1 JJAF Nc1scc(CN2CCN(c3c(F)cc(F)cc3F)CC2)c1C(=O)c1ccc(Cl)cc1 73220295 QLXKABIMWDIRKB-UHFFFAOYSA-N 465.928 4.954 0 1 JJAF Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1 73240307 VXKRGWIWCCWRLT-SFHVURJKSA-N 455.967 4.869 0 1 JJAF COc1cc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCc2ccccn2)ccc1O 82179459 YFVQBKPIRKSTBU-UHFFFAOYSA-N 484.535 4.639 0 1 JJAF COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1 84603157 JUWVGQDRIAVTIK-UHFFFAOYSA-N 472.387 4.504 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](NC)[C@H]3O)[C@@H]2C)CC=C1C 85599468 YELQROVKNIJYSH-AVZPPWFKSA-N 487.681 4.658 0 1 JJAF O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1 95559510 RIEUAZKSQUTJQU-UHFFFAOYSA-N 452.150 4.741 0 1 JJAF O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1 101688540 KVRWWXLCOPSRCA-AKAXFMLLSA-N 450.445 4.987 0 1 JJAF COc1cc(SC)nc2n/c(=N/C(=O)c3c(-c4ccc(Cl)cc4Cl)noc3C)sn12 103184388 SCGQQZOFERSVNF-PYCFMQQDSA-N 482.374 4.533 0 1 JJAF Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nc2nncc-2c1O 103968633 HUPUTOOEYHRWJI-UHFFFAOYSA-N 455.337 4.519 0 1 JJAF NC(=O)c1cc(N(CCc2nn[nH]n2)c2ccccc2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592497 MCFKRRSZWGHLNH-UHFFFAOYSA-N 495.518 4.673 0 1 JJAF CC(C)[C@@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144177634 ABMMBHQDLFBDSC-LJQANCHMSA-N 499.619 4.574 0 1 JJAF CN[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 169329378 QWOCVXADIIBKOU-PVHODMMVSA-N 472.585 4.692 0 1 JJAF CCCOc1cccc([C@@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 169690244 IZAMKVFUYSVPPR-DHIUTWEWSA-N 458.470 4.674 0 1 JJAF COCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695403 JGVPBWVZQHDUJY-XZOQPEGZSA-N 463.555 4.896 0 1 JJAF Cc1cc(O)c(C)c(OC(=O)c2c(O)cc(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c2C)c1 199520736 QNSNYBUBVBBLMB-UHFFFAOYSA-N 466.486 4.798 0 1 JJAF C[C@H](CCCC(N)=O)C[C@@H](OC(=O)[C@H](C)CC/C=C/I)C(C)(C)C 202188647 KLUXQVFMYPJXQX-KMFMQKCQSA-N 451.389 4.991 0 1 JJAF Nc1ncnc(N2CCC(c3ncc(-c4ccc(F)c(C(F)(F)F)c4)[nH]3)CC2)c1Br 219093178 CEEYIVGYAJJUTB-UHFFFAOYSA-N 485.283 4.753 0 1 JJAF COc1cc(-c2cnn(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225099219 HLJTZUXOLYDDRE-UHFFFAOYSA-N 477.571 4.568 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4c(F)cccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1 225350555 HLFXOPNLPBSRQK-QHCPKHFHSA-N 484.846 4.527 0 1 JJAF CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(=O)NC4CC4)CC3)c2n1 254119817 JEHSPMHADICABR-AKAXFMLLSA-N 487.530 4.817 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncc(OC[C@H]4CC4(F)F)cc3Cl)C2)cc1 261093772 DZBZVNGSPYRPIM-YJLNNSPDSA-N 465.928 4.624 0 1 JJAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N)CC5)cn4)nc32)CC1 261149452 OPJBZLDDGJGVCQ-UAPYVXQJSA-N 456.598 4.797 0 1 JJAF O=C(c1ccccc1)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587003323 SXJRWEKJIVYSQE-UHFFFAOYSA-N 476.330 4.525 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587017122 RYFJBGVWCJKHGP-SFHVURJKSA-N 460.968 4.992 0 1 JJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2c(I)cnc(Cl)c2[nH]1 587043180 QDGRVRZZLQKHRT-JTQLQIEISA-N 491.141 4.525 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(Cl)nc5[nH]4)c3n2)cnn1C 587130827 XOZNDRDAXSKGJE-UHFFFAOYSA-N 468.899 4.928 0 1 JJAF COc1ccc(Br)cc1[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540962 SDTDFIVALVNUDK-QPPBQGQZSA-N 499.313 4.885 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@H]3O[C@]32c2ccc3c(O)nc(O)nc3n2)C1 587564070 YMXMVPGWMURXRK-MZRBMGRCSA-N 491.588 4.535 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CSC(=S)N3CCCC3)c(=O)c3ccccc23)cc1OCC 587670143 OYXQDJDZYLZEPX-UHFFFAOYSA-N 497.642 4.615 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)(c2cncnc2)N1 587678330 JHSMLKSGKVBECF-MPBGBICISA-N 477.175 4.967 0 1 JJAF C[C@H]1CN(c2ccc(F)cc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)O1 587734164 TXVOTUACFUWNSR-BJYFIVITSA-N 451.355 4.965 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3[nH]cc(I)c3c2)N1 587735292 VOLMGBFDWKAVJB-BCTVWOGZSA-N 486.126 4.693 0 1 JJAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587765867 URHWHGIXUFGQPH-RBZFPXEDSA-N 458.331 4.574 0 1 JJAF COCCOCCCc1ccccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587795239 RAGXAARGSNMONO-QMHKHESXSA-N 450.392 4.982 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)N1 587849730 NIPPMWGBVLRFBG-DMZKTXOQSA-N 475.383 4.677 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587850477 QIUXLQHKVASCJY-MWTRTKDXSA-N 474.395 4.840 0 1 JJAF C=C1C=C(n2nc(-c3cc(Cl)ccc3Cl)cc2OCC)N2NC(C(F)(F)F)=NC2=N1 587855133 JIPYXSVLGJYPQY-UHFFFAOYSA-N 457.243 4.718 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc(Br)cc1 587867194 UMZFLJYKXQIRLH-LLVKDONJSA-N 470.245 4.843 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2c[nH]c(C(=O)NC[C@@H]3CCCO3)c2)(c2ccccc2C)N1 962951524 HYMRJPVRXKIIMB-DGIFUFQNSA-N 482.628 4.929 0 1 JJAF CCOC(=O)C[C@@]1(COCc2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962953314 LCHPDEHVOUTWOB-VWLOTQADSA-N 477.523 4.722 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cc(F)c(C(F)(F)F)c(F)c1 963132419 BIMBBOBZSFJAIO-YJYMSZOUSA-N 478.439 4.950 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12c1ccccc1C(=O)[C@H]2c1ccccc1 963136516 FTOOGQJKMBJQRF-OUDXUNEISA-N 476.554 4.613 0 1 JJAF C[C@]1(c2cc(Br)c(Br)s2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963223760 HNGZITWWHJKRSA-KSSFIOAISA-N 482.197 4.684 0 1 JJAF COc1ccccc1C(=O)Nc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1 1857556061 QAJFOSAFQKPWLL-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)=O)c2)cc1 1857756379 MGNNUHSXEBVLGO-JGCGQSQUSA-N 493.691 4.643 0 1 JJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@@H](CCO)C2)OC(C)=O)ccc1O 2356609508 CYSCTIIZVHQUBK-ITAIVJFTSA-N 464.599 4.556 0 1 JJAF CC(=O)O[C@@H]1C=C2CC(=O)[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@H]5[C@@]4(C)CC(=O)[C@@H]3[C@@]2(C)CC1 2356733627 KUSQWTOLHRAUNV-SACNXHOQSA-N 484.633 4.643 0 1 JJAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 61920990 MJKHLMAZGPHCNJ-QHCPKHFHSA-N 481.681 4.781 0 3 JJAF CCOC(=O)[C@@H](Nc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1C(C)(C)CC(C)(C)C 205858235 VSRAYRCPPWCTJW-SFHVURJKSA-N 474.606 4.908 0 3 JJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCc2cccc(OC)c2OC)c(OC)c1 777207 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JJAF CCCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82075535 MNGCFKVCNBPCCY-QFIPXVFZSA-N 480.634 4.551 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1F 82151528 DCKQKMCDAXCCKM-UHFFFAOYSA-N 498.574 4.592 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccccc2OCC)C1 82219457 NVYJLHJZIMWLDY-FGYFUGHNSA-N 476.617 4.688 0 1 JJAF COCCSc1nc2c(c(=O)n1CCc1ccc(OC)cc1)C(C)(C)Cc1ccccc1-2 95605337 IFFVDEFNMXJPSR-UHFFFAOYSA-N 450.604 4.734 0 1 JJAF COCCOc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(SC)cc1 96177042 CHBZTRURSBWCFA-FQEVSTJZSA-N 452.580 4.599 0 1 JJAF NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 113662063 BTXUZVJUSCWLRJ-VWLOTQADSA-N 455.489 4.506 0 1 JJAF COC(=O)[C@@H](Cc1ccccc1)OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1 114956754 TUUFTMIGNYKJRE-HSZRJFAPSA-N 464.539 4.547 0 1 JJAF CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118936871 HQJSCXYJQVACQR-IAIYNBLJSA-N 473.698 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4.750 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3ccc(O)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011025 PYEKTJZDTISSJX-ZLWXWRSGSA-N 476.958 4.898 0 1 JJAF CN(C)CCOc1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165654 IENRFTIAGWNTTO-UHFFFAOYSA-N 470.552 4.980 0 1 JJAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2c(Cl)c(Br)cnc2[nH]1 587259052 WIOSTCQSCCYBJG-HNNXBMFYSA-N 458.747 4.946 0 1 JJAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362563 HKTXQTGZNRRJGY-RUZDIDTESA-N 485.496 4.851 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(N3CCOCC3)Oc3c(-c4ccccc4)cccc31)O2 587401633 UTBDIZYLDBEZOG-MUUNZHRXSA-N 454.526 4.671 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1sc(NC(=O)OC(C)(C)C)nc1Br)[C@@H](C2)C3=O 587453170 VJCGKZRZLLCUQI-IINYFYTJSA-N 467.341 4.750 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnc(C)nc3)c(=O)c3ccccc23)c(O)c1 587661798 VGQKAXMRWJBBMC-UHFFFAOYSA-N 485.588 4.963 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1C 587758436 XEBDMERPMPUMNC-MYYSRTQBSA-N 489.385 4.575 0 1 JJAF CCCc1noc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)n1 962679787 OSWVBMWHECKCIU-OAQYLSRUSA-N 475.467 4.846 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1n[nH]c3ccc(C)cc13)N2C(=O)OC(C)(C)C 962704833 HQFSEKYRNMIYDT-BKMJKUGQSA-N 465.525 4.751 0 1 JJAF CC(=O)C[C@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963029289 YHPGSGPSEMNNQG-PGRDOPGGSA-N 478.854 4.710 0 1 JJAF CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O 1772586339 RMLDJSUZYDIROM-NRFANRHFSA-N 464.562 4.616 0 1 JJAF O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](CCO)C3)ccc12 1857560120 SUPUIFPUWMWANZ-INIZCTEOSA-N 451.945 4.652 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4054785 PBBAUWCMUIZZKA-CTNGQTDRSA-N 496.808 4.791 0 1 JJAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCCC3)c2)c1F 13473991 CTTOKHCJNJMEPL-UHFFFAOYSA-N 452.461 4.773 0 1 JJAF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccccc1 13553486 QTZRBAHJKMPGBS-FQEVSTJZSA-N 469.921 4.588 0 1 JJAF Cc1c(S(=O)(=O)Nc2ccc3ncc(N4CCN(C)CC4)cc3c2)sc2ccc(Cl)cc12 13645859 GVCPIKGUADPSJE-UHFFFAOYSA-N 487.050 4.964 0 1 JJAF C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@@H](C)N1C 13758961 QZMPDJDTESUUCE-IYBDPMFKSA-N 453.949 4.796 0 1 JJAF O[C@@](Cn1cncn1)(c1ccc(Cl)cc1Cl)[C@](O)(c1ccc(F)cc1)c1cccs1 26009191 QCCVNGXNPDINLL-SFTDATJTSA-N 464.349 4.609 0 1 JJAF CC(C)c1ccc([C@H](c2ccc(C(=O)O)cc2)c2ccc(C(C)C)cc(=O)c2O)c(=O)c(O)c1 28221883 LHKXSQYBHLKOJD-UHFFFAOYSA-N 460.526 4.943 0 1 JJAF COc1cccc2c1c1ccccc1n2CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)O)cc1 28706635 YOSYIUMSAAJACT-VWLOTQADSA-N 471.513 4.595 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(C2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1 29048201 BMMXYTGQGZIMDY-UHFFFAOYSA-N 460.553 4.868 0 1 JJAF COc1ccc([C@H]2C=CC[C@H](NC(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 42887788 INFTZMRCUIIXTL-UKILVPOCSA-N 450.554 4.929 0 1 JJAF O=C(CCN1CCN(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66098072 FMZZRRQPFXKQSU-QFIPXVFZSA-N 472.420 4.746 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccccc3C)n2)C1 82069495 KMFHPCCVSOTKRX-QFIPXVFZSA-N 468.642 4.521 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3cccc(C)c3)s2)cc1 82173885 KFFKZXFDTNIZCY-UHFFFAOYSA-N 459.575 4.799 0 1 JJAF C[C@@H]1CN(C(=O)c2ccoc2)CCN1c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12 95568767 YPHRTGNMJHAZOP-GOSISDBHSA-N 453.502 4.600 0 1 JJAF CCOC(=O)c1nc2c3c(ncn2n1)Oc1cc(OCC)ccc1[C@H]3c1ccc(Cl)cc1 95596826 HPQPOQWRJPMRLN-GOSISDBHSA-N 450.882 4.639 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cs3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 95598616 HFPNDCLXDZRCFQ-HDICACEKSA-N 471.648 4.720 0 1 JJAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675637 VHAZZXZDVYBBQV-GZGNHOFSSA-N 495.526 4.691 0 1 JJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc(Cl)cc2)C1=O 96273490 OQNVZYYRHRQGMA-WXTAPIANSA-N 462.933 4.678 0 1 JJAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 101675456 XKHPZYLJQATCTJ-NRFANRHFSA-N 458.537 4.510 0 1 JJAF C[C@H](NC(=O)Nc1ccon1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709650 NQGSCPJMFBSOCU-MDKPJZGXSA-N 499.518 4.644 0 1 JJAF CC(C)OC(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207152631 RDMZEUARRHSFGJ-GFCCVEGCSA-N 469.592 4.577 0 1 JJAF COc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3F)c3ccccc3S2(=O)=O)cc1OC 211198816 AODGQPHTAIRNBU-UHFFFAOYSA-N 476.913 4.832 0 1 JJAF C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2O)CO1 255221524 JPGKBRDEEANKGY-DGFOJYDPSA-N 492.741 4.543 0 1 JJAF COc1ccc(-c2nc3ccccc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948039 JYZKARMDQXENOM-UHFFFAOYSA-N 458.337 4.802 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c(Cl)cc12 587078185 KFAUNDXKYMFKSN-NSHDSACASA-N 453.882 4.746 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4c(Br)ccnc4[nH]3)cc2)cc1F 587147799 RVVQFXBUPISXKS-UHFFFAOYSA-N 453.315 4.867 0 1 JJAF Clc1ncc(I)c2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587231849 GHISPAFIBGDFGB-UHFFFAOYSA-N 464.694 4.766 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331372 PKPGNOCNYOFWJB-DHLKQENFSA-N 468.864 4.571 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)c(I)c1)O2 587385261 BLXXKGHLBWHIEY-HNNXBMFYSA-N 458.093 4.651 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1nc3ccccc3n1Cc1ccon1)O2 587392224 XNVIRSIFNZHLSV-HHHXNRCGSA-N 450.498 4.872 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)CC[C@@H]1C(=O)OCC)CC2=O 587477302 XMICMXDKHAKNMG-AMGIVPHBSA-N 451.563 4.524 0 1 JJAF O=Cc1cc([C@@]2(CN3CCC(C(F)(F)F)CC3)CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587508982 UWFWDWVXTGLWFT-DEOSSOPVSA-N 460.496 4.841 0 1 JJAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)sc2c1C(=O)N/C(=C/Cl)N2 587855746 VXDAEBNFRKHPPI-RKPPZJCISA-N 470.795 4.949 0 1 JJAF COc1cccc(-c2cc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)c3c(C)nn(C)c3n2)c1 587876689 VYFXALVZQMUXDQ-UHFFFAOYSA-N 455.449 4.749 0 1 JJAF COc1ccc2c([C@@]3(C)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)c(OC)ccc2c1 962676893 XZABUHDBONPZRX-VSGBNLITSA-N 456.542 4.767 0 1 JJAF CC(C)(C)OC(=O)N[C@H](C[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F)C(C)(C)C 962700449 JNFCLWLNAYRTFS-GVDBMIGSSA-N 462.484 4.814 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@](CCC1OCCCO1)(c1ccccc1-c1ccccc1)NCC2 962929314 IXPKGMHTNAAFEV-SSEXGKCCSA-N 470.613 4.988 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1coc(-c2cccc(Cl)c2)n1 963151470 WQMZPOUDSZBPFK-HZPDHXFCSA-N 461.927 4.787 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N[C@H](N)N([C@H](C)c2ccccc2)C1=O 1772615657 QQSLGIHTNHTVGI-QHJORSMVSA-N 473.661 4.791 0 1 JJAF Cc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)s2)cc1 1857563081 ZPDWPIFLCXAGNC-UHFFFAOYSA-N 452.543 4.924 0 1 JJAF O=S(=O)(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1cccc2nsnc12 1857578610 JCWQSWMMVAWKQC-UHFFFAOYSA-N 489.504 4.909 0 1 JJAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C 1911573427 ZPKJNNBGFQUARW-IRXDYDNUSA-N 497.064 4.756 0 1 JJAF CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 2356330291 HXIWIJLQILMUQA-YSFUMNCJSA-N 466.622 4.640 0 1 JJAF COC(=O)[C@]1(C)C[C@@H]2[C@H](CC(C)=C3C4=CCc5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@H]32)C(=O)[C@H]1O 2356527353 DIAGLFGGXMMSTF-OLIZDQSESA-N 494.628 4.628 0 1 JJAF C[C@]12CC[C@H]3O[C@@H](COc4ccccc4)OC[C@]3(C)[C@H]1CC[C@H](O)[C@H]2CC(=O)NCc1cccs1 2356760463 LTIUUVXVMRZWHZ-OGUXGBGESA-N 499.673 4.768 0 1 JJAF COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C 36389396 QSYQKHKEMTXGLH-WIOPSUGQSA-N 492.616 4.954 0 3 JJAF Cc1ccc(S(=O)(=O)N2CC3(COC(C)(C)OC3)C[C@H]2CON2C(C)(C)CCCC2(C)C)cc1 205715786 CPKLTOZDTKFAKU-NRFANRHFSA-N 494.698 4.502 0 3 JJAF COc1ccc([C@H]2CN3C(=O)CN(CCc4ccccc4F)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130780 JNOIPJWSTHDYMO-WVXBCFDCSA-N 497.570 4.590 0 1 JJAF biogenic COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)cc(OC)c1 4296159 QPMLLHIVDWKDEY-UKILVPOCSA-N 482.939 4.947 0 1 JJAF COc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1 6041471 PRPUBBKCAZURSJ-IHTOGBRLSA-N 488.565 4.505 0 1 JJAF CCCCN(CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1c[nH]c2ccccc12 9559737 ZKPQFONPCPFBKX-IZZNHLLZSA-N 460.622 4.707 0 1 JJAF COc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)O[C@H](C(C)(C)O)C2 13376313 JOTSDYBJINAHSK-FQEVSTJZSA-N 456.494 4.774 0 1 JJAF biogenic CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=C(C(=O)O)C(=O)O)c2ccccc2)cc1 13756105 SHLABPLFISAJBE-UHFFFAOYSA-N 455.514 4.630 0 1 JJAF COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@@H]2O 19365470 FSRMMAHULNGWDT-FIBWVYCGSA-N 486.656 4.715 0 1 JJAF N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1 25429846 IKYJQOYSNCINIZ-XLIONFOSSA-N 479.458 4.545 0 1 JJAF biogenic CC(C)c1nc2c(cnn2-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 28260969 XCHDLZYXFMCDCW-ITWZMISCSA-N 489.547 4.950 0 1 JJAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1 29559902 KGZQTRVMNLJDEO-DQEYMECFSA-N 489.676 4.613 0 1 JJAF Cc1nnc(Cc2ccccc2)n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 38147805 RYABNTCCFFMRSK-MHZLTWQESA-N 471.649 4.862 0 1 JJAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4[C@H](C)O[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@@H]12 40973135 FENUJOYRHRQVCD-SRXADPPGSA-N 460.655 4.849 0 1 JJAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC 42891198 BADLGKGMDLCRRC-XMMPIXPASA-N 496.648 4.654 0 1 JJAF CN(C[C@](O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1 43122079 AZSMIQPVGDWSEK-XMMPIXPASA-N 468.479 4.503 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)[C@@H](CC[C@]23C)C(C)(C)[C@H](O)C[C@H]4O)O1 44404349 ZDMWPLUKUXQVLI-XVFMUMENSA-N 492.741 4.683 0 1 JJAF Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2=O 73242998 FOCQFXLBUXZNBB-UHFFFAOYSA-N 496.533 4.531 0 1 JJAF COc1ccc(CCNc2nc(N3CCN(c4ccccc4)CC3)nc3cc(OC)c(OC)cc23)cc1 82132117 YXUGTXIYNNQHGR-UHFFFAOYSA-N 499.615 4.637 0 1 JJAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)C[C@H](CC1CCCCC1)N2 82208732 HVZQTEVDDMHBBU-SFHVURJKSA-N 477.436 4.952 0 1 JJAF COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCC[C@@H](O)/C=C/c1ccccc1 85632969 JOWSRBGRLFBVGS-OSICKASQSA-N 460.482 4.723 0 1 JJAF biogenic,in-vitro CC[C@@H](C(=O)O)N1Cc2sc(-c3ccc(-c4cnn(Cc5ccccc5)c4)cc3)cc2S1(=O)=O 95604504 MTZSGZVRTUPRNT-NRFANRHFSA-N 493.610 4.694 0 1 JJAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675634 VHAZZXZDVYBBQV-NMVJMZGASA-N 495.526 4.691 0 1 JJAF COc1ccc(CCNC(=O)OCCCCC[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 96923183 ZONPAYRDMIMXCO-DEOSSOPVSA-N 470.610 4.771 0 1 JJAF Cc1cc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96934835 YXMZLFFBLKURNF-UHFFFAOYSA-N 472.998 4.649 0 1 JJAF CC(=O)N1[C@H]2C=C(CN3CCC(Nc4ccc5ccc(OC(C)C)cc5n4)CC3)C[C@H]1CCC2 101444966 LBUKSOXTUATJMG-JWQCQUIFSA-N 462.638 4.998 0 1 JJAF Cc1c2c(nn1-c1ccc(-c3cc(-c4ccccc4)nc(N)n3)cc1)-c1ccccc1S(=O)(=O)N2C 103275957 NOWCHPOGCNETQX-UHFFFAOYSA-N 494.580 4.692 0 1 JJAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1 117721107 NMPBETGMQHPGMS-JOCHJYFZSA-N 452.894 4.744 0 1 JJAF CCCC(CCC)[C@@H]1[C@H](C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139268285 QKKGAZVBGRKGPO-JWQCQUIFSA-N 474.557 4.834 0 1 JJAF CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 141682328 JEDFHGGTTPYXTM-REWPJTCUSA-N 485.477 4.644 0 1 JJAF CC(=O)N1CCC[C@@H]1CCN(C)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146413088 PDWSVCPRUVDQKL-HSZRJFAPSA-N 477.678 4.908 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)Cn2cnc3ccccc32)[C@@H]1c1ccccc1 169331718 DNCVFQJHLHJTMI-MAARLIENSA-N 483.568 4.918 0 1 JJAF Cc1c(-c2ccc(F)c(C#N)c2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 201147620 JLZABUVHJBAZAJ-UHFFFAOYSA-N 456.447 4.512 0 1 JJAF CC(=O)N1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2)CC1 203209458 ZGQSHOMCFXQQCY-UHFFFAOYSA-N 476.020 4.644 0 1 JJAF CN1CCN(C(=O)c2ccc(-c3cc(F)c4ncc(Cc5ccc6ncccc6c5)n4c3)cc2F)CC1 205319434 STTNSNKWAXFCOZ-UHFFFAOYSA-N 497.549 4.806 0 1 JJAF O=C(N[C@@H](C(=O)O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 208607567 NJKVKXYNBRPYNO-QGZVFWFLSA-N 491.139 4.730 0 1 JJAF CO[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2cccc(Cl)c2)c2c1CCN(C(C)=O)C2 261082597 BYSVKHCEIULWFM-ISKFKSNPSA-N 457.908 4.547 0 1 JJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc2cn(C)nc12)C(=O)C1CC1 299826564 NRODNZXKUBOHON-UHFFFAOYSA-N 459.468 4.645 0 1 JJAF CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 299861923 MECUMEVXEZZBIK-FQEVSTJZSA-N 487.025 4.789 0 1 JJAF COc1ccc(C[C@H]2c3ccc(NC(C)C)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474608999 NHSBZAXCKKJYSX-MHZLTWQESA-N 487.644 4.982 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(Br)c4c(c3)ncn4CCC)[nH]c2c1 587005009 IVLPPKXDAAFUOC-UHFFFAOYSA-N 490.427 4.831 0 1 JJAF Clc1ccc(Br)nc1-c1nc2c(I)cnc(Cl)c2[nH]1 587005261 QDPLFXDGXJKICG-UHFFFAOYSA-N 469.895 4.694 0 1 JJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587039127 AOQUBBDQTZRFIZ-UHFFFAOYSA-N 477.493 4.683 0 1 JJAF O=C(OCc1ccccc1C(=O)c1c(CO)oc2cc(Br)cnc12)c1ccccc1 587275475 BSGNSFQPBBAIDR-UHFFFAOYSA-N 466.287 4.671 0 1 JJAF COc1ccc(Br)c2c1NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324510 QXGJFOAPLVLQAA-WZONZLPQSA-N 484.277 4.509 0 1 JJAF C[C@@]1(CCc2ccc(OCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352031 VVJOTQHEZVVCIV-AHWVRZQESA-N 450.462 4.745 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC3=C1[C@@H](C1C(=O)CCCC1=O)c1ccccc1O3)O2 587406336 BLNJGFJVBNYVJM-YWEHKCAJSA-N 457.526 4.834 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cccc1N1CCOCC1 587537862 BIMGPYISXBCFFN-QPPBQGQZSA-N 482.330 4.694 0 1 JJAF COC(=O)C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539997 GPLVMYDZUJDCCJ-REWPJTCUSA-N 469.287 4.575 0 1 JJAF Cc1nccn1Cc1nc(-c2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2F)no1 587557367 MXXGDOFVVZJOCI-BVAGGSTKSA-N 498.470 4.837 0 1 JJAF CC(C)CCS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605487 CZDNNABVRHZMRI-RCZVLFRGSA-N 452.528 4.915 0 1 JJAF COC(=O)[C@@]1(/C=C/c2cccc(Br)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587675800 BBTYWUOKDIKCCE-QWTYKDCCSA-N 483.175 4.967 0 1 JJAF Cc1ccc([C@]2(C(C)(C)N3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587769707 ZMCTXTLREVJXJD-XDHUDOTRSA-N 461.419 4.785 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)OC(C)(C)C)cc2)N1 587798101 XJXISEZKPUEWTF-LRTDBIEQSA-N 450.348 4.932 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)cc12 587829079 VWFIYIMGQHSBOU-FNODVLLQSA-N 466.306 4.657 0 1 JJAF Cc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2-c1cccnc1 653707173 OSCUOPNYQZZPDF-UHFFFAOYSA-N 480.565 4.779 0 1 JJAF Cc1ccc(Cn2cc(-n3c(S)nnc3-c3ccc(Cn4cc(Cl)cn4)cc3)cn2)cc1 653778473 ZCKNETKMQCYIER-UHFFFAOYSA-N 461.982 4.674 0 1 JJAF COc1cc2nc(NCCC3CCOCC3)nc(Nc3cc(C(C)(C)C)n(C)n3)c2cc1OC 653876735 XEBQBXGHZWIZIT-UHFFFAOYSA-N 468.602 4.650 0 1 JJAF COc1ccc([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(N)c1OC 961746123 CKRMLPYGLRUAAT-SANMLTNESA-N 453.583 4.701 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)c2cccc(F)c2CCN1[C@H]1CCSC1 962703531 MYPLTSACLBKDJO-NYHFZMIOSA-N 482.390 4.898 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948402 APEOTANNGHRNJE-QHCPKHFHSA-N 469.450 4.832 0 1 JJAF Nc1nc(Cl)c([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)n1-c1ccccc1 962951846 GEBJANGCEZFGKC-SFHVURJKSA-N 462.903 4.868 0 1 JJAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccc6ccccc6c5)c(=O)c34)C2)cn1 1772611975 GRKKFXRREJUGMR-JOCHJYFZSA-N 482.609 4.710 0 1 JJAF CCN1CCN(CCCCCOc2cc3c(-c4ccccc4)cc(=O)oc3cc2OC)CC1 1772617432 SOYMLVJJZHMECQ-UHFFFAOYSA-N 450.579 4.655 0 1 JJAF CC(=O)N[C@H]1CCCN(c2ccc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)cn2)C1 1772631004 BOOGENSHTVILIS-IBGZPJMESA-N 470.499 4.714 0 1 JJAF Nc1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)nc(NCCCN3CCOCC3)c2c1 1772644369 NBULRWWNQWXTQT-RUDMXATFSA-N 457.500 4.535 0 1 JJAF CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@](C)=O)c2)cc1 1857756380 MGNNUHSXEBVLGO-YTTGMZPUSA-N 493.691 4.643 0 1 JJAF Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)[C@@H](C)C(C)(C)C3)n1 1857769383 XEEMOBWZJMSRMG-QGZVFWFLSA-N 488.617 4.850 0 1 JJAF CC=C1CN[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(CCN)c[nH]c4c3)C[C@H]1[C@@H]2C(=O)OC 2356743691 XMQXQSUADSKRFS-QRKAHDCESA-N 482.628 4.552 0 1 JJAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NCc2ccco2)C1 61923541 GHOASEODCBAWLB-JOCHJYFZSA-N 493.648 4.775 0 3 JJAF CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(-c4ccccc4)nn3)ccc21 203470376 LAHBUBNBUNHMPP-DGPALRBDSA-N 491.595 4.778 0 3 JJAF COc1ccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 13446450 MIEABZLLQOLZQW-OAQYLSRUSA-N 451.394 4.849 0 1 JJAF O=C(c1cccc(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccncc2)CC1 13643507 LMURKYCYIKGIMR-UHFFFAOYSA-N 470.400 4.968 0 1 JJAF Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(C(C)C)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833961 OFLGDXCJEMRJRI-VRDGUJSXSA-N 470.516 4.984 0 1 JJAF CCN(CC)CCC[C@H](C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964612 AFNZSEVDWZQGKS-IBGZPJMESA-N 487.666 4.987 0 1 JJAF O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1 20415101 NMKNZDRAOKACOO-UHFFFAOYSA-N 464.522 4.610 0 1 JJAF CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nnn[nH]3)cc1)CC[C@H]2CCC 26577506 VAVPHXVLHKKEPH-NFBKMPQASA-N 457.582 4.959 0 1 JJAF COc1cc(C)cc2c1[C@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C3CC3)cc1CC2 29546444 IGWXEAQPLLHTRJ-PMERELPUSA-N 497.639 4.621 0 1 JJAF O=C(NCCOc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1 45301660 WQDKDCWCROWHLN-VWLOTQADSA-N 473.621 4.687 0 1 JJAF COc1cccc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(OC(C)=O)c(Cl)cc32)c1 59790568 MHYANEDOVYJLQT-GAJHUEQPSA-N 460.983 4.531 0 1 JJAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(N)(CCC)CCC)nn1 70463232 IELFIEIKQDANAP-INIZCTEOSA-N 458.500 4.968 0 1 JJAF COc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc12 72172288 OOUGCUQHXFMUDI-UHFFFAOYSA-N 492.572 4.741 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 72176129 SKSDNJIQXOOLNB-SFHVURJKSA-N 478.496 4.705 0 1 JJAF Oc1ccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)cc1 73195690 WDTFLUBJKIQEJJ-UHFFFAOYSA-N 482.124 4.920 0 1 JJAF COc1ccccc1S(=O)(=O)C1C[C@H]2CC[C@H](C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1 101271141 SDIPTSLQJNCKJQ-IAGOWNOFSA-N 468.497 4.715 0 1 JJAF CS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(Cc3cccc(Cl)c3)CC2)cc1 103259056 CVNDBGGWFUTTFK-UHFFFAOYSA-N 498.008 4.513 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](C(=O)NCc1ccccc1)N(CC(C)C)C(C)=O 113885087 GEQPRFHKTYDTFB-DEOSSOPVSA-N 483.996 4.860 0 1 JJAF CSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccncc4Cl)ccc2CC3)cc1 148325205 GVTXDZMMIUJJNV-UHFFFAOYSA-N 489.988 4.759 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncc(OC[C@@H]4CC4(F)F)cc3Cl)C2)cc1 169709297 DZBZVNGSPYRPIM-FNHZYXHNSA-N 465.928 4.624 0 1 JJAF Cc1c(C(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cnn1C 169710534 OKYGWQKSTUSVDY-JOCHJYFZSA-N 460.559 4.974 0 1 JJAF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 198042216 AKLNTCAMXUXWIN-SNHGZMDHSA-N 452.407 4.808 0 1 JJAF C[C@@]1(c2cc(Nc3ncc(F)c4cc(C#N)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 218674873 URUUZKVGBQRBGH-YWZLYKJASA-N 480.372 4.543 0 1 JJAF CC[C@@H]1C[C@@H]2C(=O)[C@H](C1)[C@@H](c1cc(OC)c(OC)c(OC)c1)N[C@H]2c1cc(OC)c(OC)c(OC)c1 299815073 RLXUUUQZGCNZSM-KPLKNDRLSA-N 499.604 4.745 0 1 JJAF O=S(=O)(NCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1c(Cl)cccc1Cl 586943324 RCIJSJZAVTVZLO-UHFFFAOYSA-N 456.248 4.549 0 1 JJAF COC(=O)c1ccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2c1OC 586968098 MPDJANXNGUUCLJ-UHFFFAOYSA-N 484.965 4.670 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCCCO4)C[C@H](C)O1 586969027 RXSDCDPBWSCOHY-HOTGVXAUSA-N 477.590 4.573 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5Cc6ccccc6S5)[nH]c4c3)cc2)CC1 587038541 AEZNLMKYUFJYAY-SANMLTNESA-N 483.641 4.952 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587106337 ABQQBNKHPLLFRE-LLVKDONJSA-N 465.284 4.809 0 1 JJAF O=C(Cc1ccccc1)NCCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587228193 IMRINAYPBKWYJL-UHFFFAOYSA-N 484.453 4.875 0 1 JJAF O=C(O)[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc2O1 587327255 GFNZLYQZFSYOEK-HFMPRLQTSA-N 454.837 4.675 0 1 JJAF CCOC(=O)/C(=C/N(C)C)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331640 BNLPXLCOFVNNIG-REERONHVSA-N 475.516 4.794 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450184 DWHIMHNOIWUKEX-JLRYEGLRSA-N 468.505 4.636 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1c[nH]c(C(N)=O)c1)(c1ccc(Cl)cc1Cl)CC2=O 587458925 ARZDFOVLMOIJHO-HSZRJFAPSA-N 459.329 4.988 0 1 JJAF O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587611321 SDTQRSKQZOMLQQ-HSZRJFAPSA-N 482.444 4.694 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)OC)c(=O)c3ccccc23)c(O)c1 587662165 IMJXQVWHIIVBJU-SFHVURJKSA-N 451.567 4.851 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587679397 FWLIRZFOFHSBSR-HUTHGQBESA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3[nH]nc(I)c3c2)N1 587734645 SFPWOKCEHPXUQK-PWJLMRLQSA-N 486.126 4.693 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc3ccccc3c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809981 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Cn1c(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)o2)nc2ccccc21 962695638 IYIMXIAJKKALKJ-OXJNMPFZSA-N 459.399 4.680 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(CC(=O)c1ccccc1)N2C(=O)OC(C)(C)C 962703104 FHXRMWUJUIPBHS-RRPNLBNLSA-N 467.537 4.965 0 1 JJAF O=C(O)COc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1Cl 962949986 DTXBEVNAIRWSAB-FQEVSTJZSA-N 455.860 4.563 0 1 JJAF FC(F)(F)c1cccc2c1[C@@H](/C=C/c1cn(Cc3ccccc3)nn1)NCC21CCOCC1 962953504 IYHMPUJGLMFPKY-DGSRBQDKSA-N 454.496 4.751 0 1 JJAF Cc1cc(F)cc([C@@]2(c3ccc(I)cc3)NCCc3ccc(O)cc32)c1 963344118 YTTDGYQCWDJSGG-JOCHJYFZSA-N 459.302 4.882 0 1 JJAF COc1cccc([C@@]2(c3cccc(CN4CCCCC4)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963493437 WCUFTCKYMZDIGE-BHBYDHKZSA-N 486.612 4.586 0 1 JJAF C=CC(=O)N(C)c1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772571540 ZUKLWMMHDKSDMF-DEOSSOPVSA-N 493.567 4.995 0 1 JJAF CCOC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772618693 SSWRYLDQQSAPKH-CQSZACIVSA-N 460.531 4.510 0 1 JJAF O=C(c1ccc(-c2ccccc2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1 1857551438 OTEQJXCDUBWESV-UHFFFAOYSA-N 497.998 4.828 0 1 JJAF COc1c(-c2ccc(CO)cc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 1857578444 WBPCIAXYJTYHKV-UHFFFAOYSA-N 481.501 4.646 0 1 JJAF Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2C(=O)N(C)C/C=C/c2ccc(Cl)cc2)cc1 1857582418 DOGCTPBYNLBVBP-AATRIKPKSA-N 499.032 4.621 0 1 JJAF NC(=O)Cc1ccc(N=c2[nH]nc(-c3ccccc3OCc3cscn3)c3sccc23)c(F)c1 1857592838 SWYYAJBPHALFGE-UHFFFAOYSA-N 491.573 4.726 0 1 JJAF COc1cccc(NC(=O)c2cccc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)c2)c1 1857615102 WTWVADFKUKFGKX-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)N[C@@H]3Cc1ccccc1 61921343 ONYPRVIKURZWHM-HSZRJFAPSA-N 477.520 4.583 0 3 JJAF CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(-c4ccccc4)nn3)ccc21 203470350 LAHBUBNBUNHMPP-PQHLKRTFSA-N 491.595 4.778 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2)cc(OC)c1 772305 HKKNOTBPJBQEOQ-NOZRDPDXSA-N 464.949 4.808 0 1 JJAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 789133 RIAYLDFRUWLKRB-BVAGGSTKSA-N 491.632 4.753 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206514 HMFHIYJXEWPIHR-CTNGQTDRSA-N 452.357 4.682 0 1 JJAF COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](CC2CCCCC2)C(=O)OC(C)(C)C)c1 13729606 ZMQIDWPFODXJQW-ZEQRLZLVSA-N 486.653 4.529 0 1 JJAF COc1ccc(/C=C\C(=O)O[C@@H]2CCCC[C@@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 27557865 GZBHACGYBUCYHA-KLCOCLMSSA-N 496.556 4.845 0 1 JJAF CCN(CC)CCCNC[C@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cccs2)cc1 29131592 SAJNFOCAPAOFHO-RBJSKKJNSA-N 482.690 4.998 0 1 JJAF c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@@H](Nc5nccc(-c6cccs6)n5)CO[C@H]34)cc2)cc1 36369379 ITJGYZUZRSIWEB-PZXVYJQKSA-N 470.598 4.609 0 1 JJAF biogenic CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2csc3ccccc23)cs1)C(C)(C)C 49115028 HWMAQQOTQITGBH-PAXLWEDBSA-N 484.691 4.827 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)CCc1ccccc1)CC(C)(C)O2 82172173 QZFUGKJCMGOGLM-VWLOTQADSA-N 496.648 4.553 0 1 JJAF Fc1cccc(CCNc2ncnc3c2nc(-c2cccs2)n3CCN2CCCCC2)c1 82179622 OYPREELKIGRDRU-UHFFFAOYSA-N 450.587 4.834 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CCN(CC2CCCC2)CC1 95666183 QCWXCTBUJFJYQQ-AREMUKBSSA-N 493.692 4.777 0 1 JJAF CN(C)C(=O)c1cc2c(c(-c3cccc(C4=CCCC4)c3)n1)[C@@H](CCO)N([S@](=O)C(C)(C)C)C2 95898836 PGDAOJJPUPXGSS-NHOCJEJCSA-N 481.662 4.719 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CC[C@@](C)(CCCC(C)(C)O)O4)O2)cc(OC)c1O 96923995 DHYMKZKAVOUQFT-XRHLQHRESA-N 486.561 4.846 0 1 JJAF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 137583087 RGALWYBFQVYHJV-HFHNHJNBSA-N 450.704 4.771 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H](C)Cc1ccccn1)CC2 144147684 UBRWOYFZOMFNCD-SFHVURJKSA-N 476.548 4.677 0 1 JJAF Cc1cc(CN[C@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)n[nH]1 198813949 KMDIGNOUHIDZPH-QHCPKHFHSA-N 454.534 4.871 0 1 JJAF C[C@@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C[C@@H](C)O1 204965248 CKHSZGOIKJWYLP-HZPDHXFCSA-N 489.580 4.582 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)/C=C/c1ccc(F)cc1 217894159 NRJXRVGMJSONCW-MULIUROHSA-N 472.925 4.587 0 1 JJAF CN1CCN(c2ccc3nc(Cc4ccc(NC(=O)c5ccc(Br)o5)cc4)[nH]c3c2)CC1 587008856 ZEHAZVXYEFVHII-UHFFFAOYSA-N 494.393 4.513 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C3(F)CCCCC3)nc12 587132016 HBMBFIHZQAGQFE-UHFFFAOYSA-N 460.492 4.663 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc1)O2 587393515 IHSMARGWDCVVSV-MUUNZHRXSA-N 468.557 4.999 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587698219 IPHNZXOHVVLICW-QKVFXAPYSA-N 468.750 4.542 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3cc(Cl)ccc3Cl)([C@H]3CCOC3)N12 962671023 RQOWPDKQYUMGIO-AJHZIAPWSA-N 471.384 4.920 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(F)cc21 962698963 DJKPSAUOHAIEQN-JPYJTQIMSA-N 498.448 4.971 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(Cl)nc1)(c1ccccc1Br)NCC2 962935052 XPVJIHPTDXMKID-HSZRJFAPSA-N 470.798 4.637 0 1 JJAF COc1cc(OC)cc([C@]2(c3ccc(F)c(F)c3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962955957 APPKZAMHUMJUKP-RDPSFJRHSA-N 495.856 4.804 0 1 JJAF COc1cccc([C@@]2(c3ccc(Cl)cc3Cl)NC[C@H]3CC(=O)N(C)c4cccc2c43)n1 963015751 AJSNTDFEHFSZHM-SHACYNPGSA-N 454.357 4.742 0 1 JJAF CCOC(=O)c1ccc([C@]2(c3ccc(Br)cc3)NCCc3c(C)ccnc32)cc1 963089117 QDMATXBUJDVGPF-XMMPIXPASA-N 451.364 4.767 0 1 JJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CC[C@H](OC(C)C)CC1 1772657439 ROPWAZNCZFGJEM-FQEVSTJZSA-N 456.587 4.910 0 1 JJAF O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1 1857552340 HYWHOYJDSZOFOJ-UHFFFAOYSA-N 493.313 4.825 0 1 JJAF CCNC(=O)N1CCC[C@H](c2nc3cc(F)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1 1857585664 CZTCZOLMXMKRIF-IBGZPJMESA-N 471.621 4.656 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)cc1OC 767983 MPLKYFZYSLOYEU-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF O=C(C1=CCC2(CC1)OCCO2)N(Cc1ccccc1)c1ccccc1I 1654051 FTKZJCRIVSSNFB-UHFFFAOYSA-N 475.326 4.678 0 1 JJAF C[C@]12C[C@H](c3ccccc3O1)[C@@H](C(=O)Nc1nc(C34CC5CC(CC(C5)C3)C4)cs1)C(=O)N2 6003147 QUTISXKGYLCYHB-WDQCXBDBSA-N 463.603 4.578 0 1 JJAF O=C(O)CCC/C=C(\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 13733162 PHEUETCAYVRPIK-MUDSWDHVSA-N 470.978 4.900 0 1 JJAF CCCC(=O)c1cnc2c(OCCOCCOCCO)cccc2c1Nc1ccccc1C 13742266 MMQIHPMIJVLHMW-UHFFFAOYSA-N 452.551 4.674 0 1 JJAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1 13797254 UTIFBMOIOKNYIT-UHFFFAOYSA-N 462.356 4.513 0 1 JJAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc4ccccc4c3)c2=O)cc1 25411564 BPZAQXLXDFZVEX-DVECYGJZSA-N 450.538 4.937 0 1 JJAF biogenic CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 27425138 WBOOERRGGVUMFH-RLWLMLJZSA-N 483.586 4.594 0 1 JJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(O)(CF)[C@H](O)C3)CCC[C@@]21C 28134770 AGMYURYEYCARBY-NEMWZZFQSA-N 452.651 4.849 0 1 JJAF COc1cc(CNC(=S)N[C@H](CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)ccc1O 28881702 OZIVKTYPDVHLIB-OAQYLSRUSA-N 472.651 4.572 0 1 JJAF O=C1NCCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3 34841902 SPGIAGWDWLGCMY-LJQANCHMSA-N 489.513 4.784 0 1 JJAF CCCc1cc2c(n1Cc1ccco1)[C@H](C)[C@@H]1CN(C(=O)c3ccccc3)[C@@](C)(C(=O)OC)[C@H]21 38310150 WFXBEVMUNKOKLH-YQOHLQJCSA-N 460.574 4.987 0 1 JJAF CC(=O)N1[C@H]2CC[C@@H]1c1ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@H]4N(C)C)n3)cc12 40847784 WBYAJDDXRYYJOT-MXEMCNAFSA-N 474.531 4.872 0 1 JJAF Nc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c(O)c(F)c2)cc1 64436977 VMTBLZNALOMZAG-UHFFFAOYSA-N 487.297 4.550 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NOC[C@H]3[C@H](O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1 68205905 NKUHIYVIEOLYJK-PLYOQNOVSA-N 478.980 4.768 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)NCC2CCCCC2)c(-c2ccco2)n1 82141949 RRYBOLJTKOEFMG-UHFFFAOYSA-N 450.539 4.676 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccn(Cc3ccc(Cl)cc3)n2)c(F)c1 95582414 YSBGYNAMWUJMKQ-UHFFFAOYSA-N 464.931 4.774 0 1 JJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95687766 DTGLJBVANQBZPE-UNVFRBQDSA-N 494.636 4.547 0 1 JJAF CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 96095302 CMZSMYLJISCEDU-SZHKVQDHSA-N 473.522 4.813 0 1 JJAF in-vitro COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCC1CCCCC1)C2 96172370 CROXCUGUTMDKDP-ZYGOFEOWSA-N 467.650 4.736 0 1 JJAF COc1cc(CNC(=O)[C@]2(Cc3ccccc3)CCN([C@H](C)c3ccccc3)C2=O)cc(OC)c1 96273425 QWEXCOVACKGPPD-ONOMSOESSA-N 472.585 4.543 0 1 JJAF COc1cc(Br)cc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2ccc(F)cc2)c1OC 101095168 LPJUXGCWOZCVCP-WOJBJXKFSA-N 491.401 4.921 0 1 JJAF CCCCN1C[C@H](c2ccc(F)cc2F)[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccccc3)[C@H](C)C2)C1 101337994 ACTXFRVOVCDZTE-CRWYYUFWSA-N 470.604 4.783 0 1 JJAF CC/C=C/CCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1 140536934 XHLDHGUHQGFPRV-BZDGMQKASA-N 450.616 4.721 0 1 JJAF FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2nccc(C(F)(F)F)n2)CC3)cc1 147265643 OLJILVSMVMKSFM-UHFFFAOYSA-N 454.378 4.653 0 1 JJAF O=C(C[C@@H]1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NS(=O)(=O)c1cccs1 169361681 VQZQDXOWAXSZKI-JOCHJYFZSA-N 494.642 4.678 0 1 JJAF NC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1 218659369 CCHOGVQCNCTVED-HNAYVOBHSA-N 471.817 4.997 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccccc5[nH]4)c3c2)cc1 586952023 DMPYRQKSOUVAQO-UHFFFAOYSA-N 460.515 4.683 0 1 JJAF Cc1c(Br)cc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1C 586999931 KXWXCJBJYYOAKS-UHFFFAOYSA-N 479.172 4.673 0 1 JJAF COCCN1C(=O)CC[C@H](c2nc3c(C)c(Br)cnc3[nH]2)[C@H]1c1ccccc1Cl 587061065 IWTDZAADUMFDCT-IFXJQAMLSA-N 477.790 4.776 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(I)cnc(Cl)c2[nH]1 587078763 BAEBORZZPJDVFJ-NSHDSACASA-N 472.117 4.593 0 1 JJAF Cc1nc2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc2cc1Br 587154822 SDAHTSADODKVPR-UHFFFAOYSA-N 455.287 4.852 0 1 JJAF COC(=O)[C@@H]1c2nc3cccc4c3c(c2[C@H]2CC3(C[C@@H]21)OCC(C)(C)CO3)-c1ccccc1C4=O 587208886 DVVIUIVALGIZJC-JXQFQVJHSA-N 469.537 4.979 0 1 JJAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338771 RMGYBRDDAYFJES-CUBQBAPOSA-N 467.452 4.666 0 1 JJAF CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587361772 ACRFOMHGLRQROK-GCJKJVERSA-N 487.508 4.923 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](COC(=O)CC(=O)Nc1ccc(Cl)cc1)(c1ccccc1)O2 587379140 GDQGVKSQBINLPP-SANMLTNESA-N 478.932 4.663 0 1 JJAF COc1cc2c(c3c1[C@]1(CC(=O)c4cc(C)cc(N)c4O1)c1c(O)cccc1O3)[C@@H]1C=CO[C@H]1O2 587407329 HAYYDNVBROIZAS-HYETWXTQSA-N 471.465 4.652 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(Cc3ccc(Cl)cc3)c1SCC(=O)O)O2 587407601 AVRGVTNNTPWXEY-LJQANCHMSA-N 471.966 4.667 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Br)cc(Cl)cc12 587550063 ZLEDCTHIICGXIW-KKSFZXQISA-N 472.678 4.617 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571015 KMKSYTKBBGBYFE-PZGSVQSZSA-N 476.529 4.501 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1COC1CCN(C(=O)OCc2ccccc2)CC1 587584376 XEVAOZXPWXBHOU-JWQCQUIFSA-N 489.524 4.540 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1 587588390 QIEKPVKOXAFDJN-JYFHCDHNSA-N 453.450 4.944 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(N1CCOCC1)=CSc1ccccc12 587619125 QVINMZFGBNQWOK-BVAGGSTKSA-N 459.523 4.529 0 1 JJAF CCOC(=O)[C@@]1(/C=C/Nc2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587741055 FWBCKAHNBSKMIV-HLNIJVSASA-N 463.347 4.515 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3nc(Cl)c(C=O)s3)CC2)N1 587855517 WEGDLVFDVGTZBQ-SNVBAGLBSA-N 458.784 4.541 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccccc1NS(=O)(=O)c1cccs1 587872425 LMPPKOAMYNMHGC-UHFFFAOYSA-N 471.535 4.639 0 1 JJAF CC(C)(C)OC(=O)N1CCc2sc([C@@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)cc2C1 962656353 AIZRIPGSPIHJCM-CUNXSJBXSA-N 493.629 4.778 0 1 JJAF CN1C(=O)C[C@H]2CN[C@](C)(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3cccc1c32 963024333 MQZJFZKMNWJRBR-LAJNKCICSA-N 451.876 4.656 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@]2(c3cc(F)ccc3F)NCCc3c(C(=O)O)cccc32)CC1 963127932 YTLGCAMMULMDQO-SANMLTNESA-N 472.532 4.699 0 1 JJAF CCOC(=O)c1[nH]c2ccccc2c1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963134128 BOEJWVMALWTUAW-MHZLTWQESA-N 499.567 4.732 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2c(C3CC3)oc3ccc(O)cc23)c2scnc2C[C@@H]1C(=O)O 963153340 VCNWMKMAXWGRDE-QAPCUYQASA-N 456.520 4.808 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccc(-n3cc(Cl)cn3)cc1)N(C(=O)c1ccccc1N)CC2 963160570 RYOHZMMGCAFXDK-RUZDIDTESA-N 488.975 4.913 0 1 JJAF O=CNc1ccc2c(c1)[C@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)c1ccccc1-2 963180054 FYVUYEOVEXMZHI-GGAORHGYSA-N 472.850 4.798 0 1 JJAF COC(=O)COc1ccc([C@H]2c3cc(OC)ccc3CCN2Cc2ccc(F)cc2)cc1OC 963300639 GGKXFSQKLILIIM-MHZLTWQESA-N 465.521 4.542 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCn4ccnc4)cc3)ncc2F)c1 1772576450 XPGNLMAUMFCKMA-UHFFFAOYSA-N 459.485 4.503 0 1 JJAF Cn1c(C(=O)Nc2ccccc2C(=O)Nc2ccc(OC3CCNCC3)cc2)cc2sccc21 1772602794 ZWCRPPHJHFWCJN-UHFFFAOYSA-N 474.586 4.875 0 1 JJAF CN1C[C@H](C(=O)Nc2cccc(Nc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)CC1=O 1772618991 WVMAPVIEVKLXDW-YFPIXMDGSA-N 451.530 4.894 0 1 JJAF COc1cc(-c2cccc(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772628253 UNYMNILZIVXBIS-UHFFFAOYSA-N 487.537 4.764 0 1 JJAF Cn1nc(COc2cc(F)c(F)c(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2 1857534783 KGUCQEHXCJRRMH-UHFFFAOYSA-N 450.848 4.660 0 1 JJAF Cc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc(C)c1OCc1ccc(C(F)(F)F)cc1 1857567610 APNJGMAYGOLXTO-SFHVURJKSA-N 459.472 4.982 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)n1)c1cc(-c2ccc(Cl)cc2)on1 1857592996 ZWVGTUYNIDVSHJ-SSKFGXFMSA-N 489.963 4.667 0 1 JJAF CC(C)=CCc1c(O)cc(C=Cc2cc(O)c3c(c2)C[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)O3)cc1O 2356688133 OYMAGMAEFPAAGU-IMBSVQIASA-N 480.601 4.944 0 1 JJAF O=C(Nc1ccccc1Cl)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 61905653 ZKRKCSORSKADRY-QGZVFWFLSA-N 451.910 4.535 0 3 JJAF COc1ccc([C@H](C(=O)NCc2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95568009 UWMATSIQDXATIR-AREMUKBSSA-N 465.509 4.571 0 3 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789566 MSGDTAUQJSJRJN-URXFXBBRSA-N 454.586 4.685 0 1 JJAF COc1cccc(-c2nc(Cn3c(=O)cc(C)c4c(C)nn(-c5cccc(F)c5)c43)c(C)o2)c1OC 9724782 JOKMCZFNFQXOSC-UHFFFAOYSA-N 488.519 4.972 0 1 JJAF Cc1c(F)c(Oc2cccc(CCC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F 13474004 QFZAVAQYVKWCMB-UHFFFAOYSA-N 454.477 4.558 0 1 JJAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O 26820785 GQJAVNFENAKQBP-REWPJTCUSA-N 495.428 4.678 0 1 JJAF CC(=O)Oc1cc2c(cc1OC(C)=O)[C@]1(C)CCC(=O)[C@](C)(Cc3ccc(C(=O)O)cc3)[C@H]1CC2 27196866 WDWPSKRQDJEIIV-SAAIGDAKSA-N 478.541 4.667 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)(F)F)oc4cc3CC2)n1C 29126995 KGDPFNITOFAOLP-UHFFFAOYSA-N 488.564 4.614 0 1 JJAF COc1ccc([C@@H](c2ccc(OC[C@H](O)CNCCCn3ccnc3)cc2)c2cccs2)cc1 29131489 VIVBQTNJOSDWAQ-KCWPFWIISA-N 477.630 4.553 0 1 JJAF C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 40898626 KVYQKSXTMZHEPB-VWLOTQADSA-N 479.473 4.606 0 1 JJAF CC(C)(C)c1cc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)n(Cc2ccccc2)n1 45325210 MHBALWBAXWDNAE-UHFFFAOYSA-N 471.527 4.605 0 1 JJAF Cn1ccc2cc(-c3cc4[nH]c(Oc5cccc(P(=O)(O)O)c5)nc4cc3Cl)ccc21 68203291 KAQDDYIHVBIJHT-UHFFFAOYSA-N 453.822 4.970 0 1 JJAF Cc1onc(-c2ccccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1 72173093 UIKFNFVOGNVNOT-UHFFFAOYSA-N 456.930 4.602 0 1 JJAF COc1cc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCN2CCCCC2)ccc1O 82179787 ZKSHXZBRNMJJHF-UHFFFAOYSA-N 486.620 4.738 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101029063 WRVDUHKCIPYGNZ-GSDPDGKRSA-N 486.999 4.807 0 1 JJAF CCCCC[C@@H]1C[C@H]2[C@H](NCCNC)[C@@H]3C=C[C@@]45[C@@H](O)[C@@H]6C=C[C@@H]7C[C@]6(C)C[C@](O)(C7)[C@]4(C3)C[C@@]25C1 103576327 YNSBZTMDZWCAKS-SMEHDPLASA-N 494.764 4.821 0 1 JJAF biogenic,in-vitro CC(C)(C)NC[C@@H](O)COc1ccc(-c2ncc(-c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1 169317570 OBSKBHYHDKISIS-GFCCVEGCSA-N 455.427 4.567 0 1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@@H](C(=O)O)[C@@H]1C(=O)O 169325565 JMEMBXFRHGMSIN-OLKYXYMISA-N 492.959 4.732 0 1 JJAF COCCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696652 ZIOLTXFNHGPWRY-GOTSBHOMSA-N 492.597 4.724 0 1 JJAF Cc1cc(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)no1 169709513 GJWMIDMBRGQLEH-YJBOKZPZSA-N 460.456 4.546 0 1 JJAF CNS(=O)(=O)c1ccc(N2[C@@H](C)CC[C@@H]2C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 205072977 BIAVCXZCQOKVLE-HOTGVXAUSA-N 487.029 4.903 0 1 JJAF C/C=C(/C)C(=O)O[C@H]1[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1O 238764547 ZWNLDDXQYDZZGC-SSWUKORSSA-N 450.616 4.599 0 1 JJAF Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@H](CC(=O)O)c1cccc(Br)c1 299856566 JXOZYSYRONBTKN-MRXNPFEDSA-N 462.731 4.542 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(O)cc1 299874100 AVDMBMASDXZYKC-ZGQYATSLSA-N 453.535 4.721 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299875783 DMDPDISTYRKFJD-UFOWSGCLSA-N 493.607 4.717 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(-n3cnnn3)cc2[nH]1 587086388 IIQBILAVBCZKFJ-VQHVLOKHSA-N 451.321 4.569 0 1 JJAF CC(C)(C)OC(=O)N1CCO[C@H]([C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587342686 GMKGLJHNHVXXQA-WCYRKSIYSA-N 483.536 4.675 0 1 JJAF COc1cc(Cl)ccc1NC(=O)COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587376437 COSFMJSHRXWIMQ-JOCHJYFZSA-N 496.947 4.972 0 1 JJAF CCOC(=O)C[C@]1(c2sc(C)nc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379263 XNKRAZLZQSNVID-URXFXBBRSA-N 455.507 4.812 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1cccc2ncccc12 587578840 BHEXNWQUXVMEHN-WNCULLNHSA-N 464.481 4.707 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(N1CCOCC1)=CSc1ccccc12 587619131 QVINMZFGBNQWOK-JYFHCDHNSA-N 459.523 4.529 0 1 JJAF COc1cccc(I)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587736512 ATDMBPYRMYXCCH-XYZCENFISA-N 476.127 4.825 0 1 JJAF CCOC(=O)c1cc2cc(Br)cnc2nc1-n1nc2cc1Oc1ccc(F)cc1-2 587873200 VVZASVAHZPWLSF-UHFFFAOYSA-N 455.243 4.667 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1cccnc1 653724979 BLQLPPFWAKBJSW-RXVVDRJESA-N 488.583 4.589 0 1 JJAF COc1cc2c(cc1OC)[C@](C)([C@@H]1CCC[C@@H]1N)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672747 JKMLCXJEXGCIFO-WWEVIYMKSA-N 462.512 4.764 0 1 JJAF COc1cccc([C@@]2(c3ccccc3Br)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)n1 962717744 VNYVGBYKFSOPMW-PGRDOPGGSA-N 491.307 4.790 0 1 JJAF COc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(Br)c1OC1CCCC1 963023129 IFRLFEFUKMSXBF-IQMFZBJNSA-N 471.395 4.922 0 1 JJAF COc1ccc2c(c1OC)[C@@](CC(=O)c1ccco1)(C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963140052 MHRQMHYKZDBYQQ-DEOSSOPVSA-N 488.462 4.608 0 1 JJAF O[C@H](c1cccnc1)C1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1 1772622670 QFOBMYMTETWMGS-QFIPXVFZSA-N 453.468 4.989 0 1 JJAF Cc1cccc([C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)OCC(=O)N2c2ccc(F)c(Cl)c2)c1 1857755899 DLCPTZWMVDJZAV-RPWUZVMVSA-N 470.903 4.716 0 1 JJAF CCOC(=O)C[C@@H]1O[C@H](c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911581914 OKQGOBSUQAVSDS-GHTZIAJQSA-N 459.951 4.890 0 1 JJAF COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c1 2356627679 RTBPURPJLYMUQJ-MWVDVNALSA-N 481.589 4.629 0 1 JJAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](Nc3ccc(C(=O)O)cc3)[C@@H]2C)OCO4)cc(OC)c1OC 169362991 JHSXJMVGOLVTFP-WGNCFPALSA-N 493.512 4.738 0 3 JJAF COC(=O)C1=C(C)N(C)C(NCc2ccc(C(F)(F)F)cc2)=N[C@H]1c1ccc(Cl)cc1 199432984 VLEPPXNUYISRBC-IBGZPJMESA-N 451.876 4.938 0 3 JJAF CC(=O)O[C@@H]1C[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@H](C=O)[C@H]1C(C)=O 13335131 CITMISFQWNZYKB-IQMNOLLQSA-N 460.655 4.978 0 1 JJAF biogenic C[C@@H]1CCC[C@H](N2Cc3c(n(CC(=O)c4ccccc4)c4cc(-c5ccccc5)nn4c3=O)C2=O)[C@@H]1C 13821999 QBVMXZNEVHDIEZ-FHAGJXEFSA-N 494.595 4.826 0 1 JJAF O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 22927398 OSLVNNRVAWCDKE-UHFFFAOYSA-N 464.556 4.961 0 1 JJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(NC)ncc2C1 26645101 JQQWLXXUXOPSDP-SANMLTNESA-N 471.649 4.965 0 1 JJAF COc1ccc(/C=C/C(=O)O[C@@H]2CCC[C@@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC 27559101 LWJOJAILSAAULD-ZQMZJHJLSA-N 496.556 4.845 0 1 JJAF O=C1OC2(CCC(N3CCC(Cc4ccccc4F)CC3)CC2)c2ccc3c(c21)OCCO3 28347833 OAWNZIMWONLHKJ-UHFFFAOYSA-N 451.538 4.860 0 1 JJAF COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CC[C@H](N(C)C)C5)nc4)coc3c2)c(C)c1 34662311 IWTJRMXHBXEEPY-NRFANRHFSA-N 455.558 4.979 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@H]2O)C[C@@H]2[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C 39166160 RVWQZLJUVIFAOY-RNACLOPHSA-N 460.611 4.741 0 1 JJAF C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(-c2nnn[nH]2)cc1 66251607 DIYWIQWQEJPXAR-INIZCTEOSA-N 492.505 4.939 0 1 JJAF CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(C)cc1 72136836 DXTNBDZJUXFKHY-SDHSZQHLSA-N 450.558 4.849 0 1 JJAF CCCC(CCC)C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1 73221452 OBCVETCQKAEILS-UHFFFAOYSA-N 473.577 4.903 0 1 JJAF COc1ccc(CCNc2nc(NCc3cccc(OC)c3)nc3cc(OC)c(OC)cc23)cc1 82131565 JPNJJRXRDKGYAP-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198506 LXQPZTUZJUCWPC-JIMJEQGWSA-N 472.670 4.657 0 1 JJAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC1CCCCC1)N2 82208392 UCIOWSRZJDTKEN-QFIPXVFZSA-N 456.606 4.810 0 1 JJAF CCOC(=O)C1=NN(C(=O)CCN2c3ccccc3Sc3ccccc32)[C@](O)(c2ccccc2)C1 95580670 QAXDRFOFTCWGMA-HHHXNRCGSA-N 487.581 4.676 0 1 JJAF COc1ccc(NC(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)cc1 95878269 RGABRLSCYJGXDB-LPPUWEFUSA-N 461.537 4.907 0 1 JJAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@H]1c1ccccc1)C(Nc1nc(Cl)nc3ccccc13)=NC2 96172427 SLQLEIUDBHIEQG-UWJYYQICSA-N 472.980 4.764 0 1 JJAF CC1=C2C(c3ccccc3)(c3ccccc3)[C@@H]3C=C[C@@]2(C=N3)N(C(=O)NC2CCCCC2)C1=O 102940247 XHFBCUUIJRMUDD-CUBQBAPOSA-N 451.570 4.935 0 1 JJAF COc1cc(C(=O)N(C)[C@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225463 WSKSOWOAIUTBME-QFIPXVFZSA-N 486.538 4.945 0 1 JJAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1 114346007 QHLGSHJIJSOCMR-IBGZPJMESA-N 494.599 4.750 0 1 JJAF Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1Br 116898072 YUZVIVSCUFSFSD-UHFFFAOYSA-N 491.455 4.555 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4nc(C(C)C)no4)cc3)oc2c1 169172291 ALKQEYUOSGGBMA-HNNXBMFYSA-N 459.506 4.830 0 1 JJAF COC(=O)[C@@H]1[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C=C2C(C)C)[C@@H]1C(=O)OC 169483839 JPLRBUFIJJAJFM-BPNMLAGBSA-N 460.611 4.563 0 1 JJAF COCc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695254 ZHWSHUUPRSHJJO-VXKWHMMOSA-N 462.571 4.845 0 1 JJAF CCc1nn(CCO)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3onc(C)c3c1)C2=O 220179440 HXVTYKVZGFHITR-NRFANRHFSA-N 450.926 4.599 0 1 JJAF C/C=C(/C)C(=O)O[C@H]1C[C@@]23COC(=O)C2=CCC[C@@H]3[C@](C[C@H](C)c2ccoc2)(C(=O)O)[C@@H]1C 238781262 UTPZSUJUYKMEGZ-ZYRMBJQHSA-N 456.535 4.642 0 1 JJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Br)c(OC(C)C)cc3[nH]2)cc1 586938554 WGKKVTFLNQGUOG-CYBMUJFWSA-N 466.401 4.856 0 1 JJAF NC(=O)c1ccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2c1 587112633 WXJVEPVEYDLZMI-UHFFFAOYSA-N 480.368 4.576 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587183103 VKWGDEIVVCXLGR-AWEZNQCLSA-N 458.303 4.861 0 1 JJAF COc1cc(Cl)ccc1NC(=O)COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587376438 COSFMJSHRXWIMQ-QFIPXVFZSA-N 496.947 4.972 0 1 JJAF CCOC(=O)N1CCN([C@H](C)[C@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587533898 YKKFPYYMPUBJQB-DWXRJYCRSA-N 468.619 4.650 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587558414 RVXLLBLLFXGERT-RCZVLFRGSA-N 452.434 4.652 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581246 VCBAQFDOJGLUAZ-OZXSUGGESA-N 468.465 4.751 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)c3c(c2)OCCO3)N1 587678712 CVDAPVCLRAGTSX-XYZCENFISA-N 457.137 4.746 0 1 JJAF Cc1cccc2nc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(Br)n12 587685999 VDKMTKDWZCCKBR-FVMDXXJSSA-N 453.153 4.930 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587765736 DCPLXZCNJVRJAS-WREIHNQOSA-N 499.421 4.528 0 1 JJAF COCOc1ccc([C@]2(c3ccncc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587777248 GEEBQQQSLPROPB-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF CC(=O)Oc1cccc([C@@]2(c3cncc(Br)c3)NCCc3ccc(F)c(C)c32)c1 962091503 KUIGRELASBXIAK-QHCPKHFHSA-N 455.327 4.655 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)c2ccsc2CCN1Cc1cccn1C 962369356 CZYABUVAVKZMIT-DEOSSOPVSA-N 490.547 4.930 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](c1ncccc1C)(C(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962639471 VBIIFJACTCZZEU-HFZDXXHNSA-N 452.551 4.739 0 1 JJAF CC(C)c1nn(C)c2c1[C@@](c1ccc(CN3CCOCC3)cc1)(c1ccc(C(F)(F)F)cc1)NCC2 962918334 NZYMHSHMKDSSTP-HHHXNRCGSA-N 498.593 4.832 0 1 JJAF C[C@]1(c2ccc(OC[C@H]3CCCCO3)c(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969444 FIPHQRVFWDOBQR-GOYXPVIASA-N 469.887 4.568 0 1 JJAF CCOC(=O)CC[C@]1(C2CC2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016611 LFDRQSQKJCBWER-AMGIVPHBSA-N 494.975 4.922 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1c(C)[nH]c(C(=O)O)c1C(C)C)N(C(=O)c1ccccc1N)CC2 963142959 QKZASXMYPBGNCH-NDEPHWFRSA-N 491.588 4.706 0 1 JJAF COc1ccc(C(=O)Nc2ccc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)cc2)cc1 1857574459 XIENQTAWMQFJJM-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF Cc1cccc(NC(=O)[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 1857591932 IWENQMUHPYQDPM-BJKOFHAPSA-N 454.505 4.967 0 1 JJAF CC(=O)c1c(OCCCCN2CCN(c3cc(C)ccc3C)CC2)ccc2c(C)cc(=O)oc12 1857639214 DBIJECVKZHILJM-UHFFFAOYSA-N 462.590 4.902 0 1 JJAF COc1ccc(CN(Cc2ccccc2)C2CCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)cc1 1857748473 ILJVVIKBMSQBRP-UHFFFAOYSA-N 481.600 4.583 0 1 JJAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(CC(=O)[C@]12C)[C@]1(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]1CC3 2356411973 DHYNMMKCYKLJKR-UCLDNZMLSA-N 490.725 4.795 0 1 JJAF CCO[C@@]12C[C@H](C)CN=C1[C@@](C)(O)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356485555 KWKULQASKPFQAK-RIBLACBISA-N 473.698 4.980 0 1 JJAF CC=CCCCCC(=O)[C@H](C)C(=O)N1CC[C@@H]2[C@@H]3O[C@H](C)[C@@H](C)c4c(C)c(O)c(C(=O)O)c(c43)O[C@H]21 2356581356 SUQZYGYUFVUJGV-ZYXXPLEDSA-N 499.604 4.871 0 1 JJAF Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Oc2ccccc2)c1 61942632 MWQDNLYJICBQKP-TUSQITKMSA-N 464.587 4.785 0 3 JJAF COc1ccc(Cc2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc3c2=O)cc1 1486332 OHOYXYZJNVSPTJ-UHFFFAOYSA-N 477.900 4.730 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCOc2ccccc2)cc1 4080888 KCPFLMYTOYZVJH-ZCYQVOJMSA-N 481.955 4.832 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCc1ccccc1N 4081169 SZQFEEIJXKEMOL-ISKFKSNPSA-N 467.928 4.868 0 1 JJAF COc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1 13586509 ALCLLRWUTXXWDO-DEOSSOPVSA-N 465.638 4.580 0 1 JJAF CCCc1nc(C)n2nc(C(F)(F)F)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737991 OXDGCNCMFZILFE-UHFFFAOYSA-N 478.482 4.842 0 1 JJAF O=C(c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2)N1CCC(O)CC1 28714100 ROMVJPWTULAPJB-UHFFFAOYSA-N 451.526 4.617 0 1 JJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2F)C1 34984677 TYQDNAMKCKQGHS-UHFFFAOYSA-N 462.565 4.625 0 1 JJAF COc1cccc(NC(=O)N2CCN(Cc3ccc(Br)c(Br)c3)CC2)c1 38256418 PIEPIIIIPKAINW-UHFFFAOYSA-N 483.204 4.570 0 1 JJAF O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N[C@@H](c1ccccn1)C(F)(F)F 39353657 BCBRFDLCHZDEFE-GMAHTHKFSA-N 459.443 4.576 0 1 JJAF COc1ccc(C(=O)Nc2ccc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43017962 RWLJEWOYURWKLV-UHFFFAOYSA-N 451.466 4.990 0 1 JJAF CO[C@H]1CCCN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)C1 45288385 IMGBGQXFXWBGTO-INIZCTEOSA-N 498.430 4.667 0 1 JJAF CCN(CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c1C 71280672 RVYSFGGNNYJREP-HKWRFOASSA-N 457.018 4.606 0 1 JJAF O=C(OCCCCn1c(C2CC2)nc2c(NCCCc3ccccc3)ncnc21)C(F)(F)F 82180081 HDICGYPGCBBEQE-UHFFFAOYSA-N 461.488 4.634 0 1 JJAF CCN(CC)CCOc1cc2ncnc(Nc3ccc(NC(=O)OC)c(Cl)c3)c2cc1OC 84634977 ZAXLRWMFXIVAJB-UHFFFAOYSA-N 473.961 4.934 0 1 JJAF CCc1cc(C)c(Oc2cc(C)c(C[C@H](N)C(=O)O)c(C)c2I)c(C)c1 84741116 QYKMWWQCELMDSX-KRWDZBQOSA-N 467.347 4.834 0 1 JJAF O=C(c1ccsc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1 95566581 OKPQSTQHIJZSEL-UHFFFAOYSA-N 455.543 4.680 0 1 JJAF C[C@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)Nc1nc(C34CC5CC(CC(C5)C3)C4)cs1)C(=O)N2 102933691 QUTISXKGYLCYHB-XVBGRVHBSA-N 463.603 4.578 0 1 JJAF O=C(CSc1nnc([C@@H]2CCn3c(C(=O)c4ccccc4)ccc32)o1)c1cc2ccccc2oc1=O 103167605 KWXGOHMOLPVRKS-GOSISDBHSA-N 497.532 4.719 0 1 JJAF COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc(OC)c(OC)cc2OC)C[C@H]1C 104108283 DURUDQQXFQXIRH-SXCAWEJJSA-N 452.507 4.593 0 1 JJAF COc1cc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)ccc1C(=O)N1CCN(C)CC1 114713300 CWEIPOFLTXKBAJ-UHFFFAOYSA-N 495.649 4.560 0 1 JJAF C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)cc2)C1 140498404 QNYDPNGQBVYUBB-DHLKQENFSA-N 496.696 4.894 0 1 JJAF COCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695459 AENGQZHQZJXESW-XZOQPEGZSA-N 463.555 4.896 0 1 JJAF CCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1[C@@H](C)c1ccccc1)CC2 169702360 DCSFDDDXDONAMP-INIZCTEOSA-N 469.545 4.968 0 1 JJAF C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O[C@H]1CCOC1 203755267 CTBSCTKHZRHHJG-ZDUSSCGKSA-N 473.302 4.567 0 1 JJAF O=C(N[C@H]1CCCCN(CCc2ccc(F)cc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205008339 XJCGSWXUQJBUHU-QHCPKHFHSA-N 457.553 4.591 0 1 JJAF O=C1NC(=O)/C(=C\c2ccccc2OCc2nnc(OCc3c(Cl)cccc3Cl)o2)S1 299818834 ANBUIWWJBQGMCU-LZYBPNLTSA-N 478.313 4.858 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@H]2c2ccc(Cl)cc2Cl)cc1 299870595 WNHWHFHOTYLCBQ-XMSQKQJNSA-N 474.369 4.615 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299880398 MFHMETPSWSBOFC-LTGLEFCMSA-N 483.612 4.931 0 1 JJAF CC(C)Cn1c(SCc2nc3c(O)ncnc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965377 OWKVFRICLKSHEH-UHFFFAOYSA-N 450.355 4.572 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(Br)cc(C=O)c4)[nH]c3c2)cc1 586981753 DQXJCLPVFWIVHX-UHFFFAOYSA-N 486.347 4.614 0 1 JJAF O=C(O)c1cc(Br)cc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587029429 PJKYIRYVKJDMLN-UHFFFAOYSA-N 454.309 4.545 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3c(Br)ccnc3[nH]1)N2 587030904 JMWOGRWVORXMCQ-ISAHRAOESA-N 450.387 4.847 0 1 JJAF COc1ccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2n1 587111039 NHTJIFPUOMBPGJ-UHFFFAOYSA-N 468.357 4.881 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1 587127267 VDDPOISHRLAYPY-UHFFFAOYSA-N 473.904 4.957 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1nnn(-c3cccc(Br)c3)c1C)CC2=O 587458864 USBCZSKGQCFLIR-QFIPXVFZSA-N 456.340 4.877 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2N2CCOCC2)N1 587676866 GHZHZMUXWXUREK-YUNKPMOVSA-N 484.207 4.811 0 1 JJAF COC(=O)c1cc(Br)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587677101 GSOMXCRKZZJZDT-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cccc(O)c1C2=O 587835124 VCYINWSRZBHORA-FNODVLLQSA-N 468.322 4.678 0 1 JJAF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587847986 VSZSRBBLVGNRMB-WIUDPPPLSA-N 462.388 4.873 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 587863934 SZUALYKCQOKNBI-CQSZACIVSA-N 453.461 4.865 0 1 JJAF Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc(-c3ccccc3)cc2)cc1 653848331 VTGNZFWVVJKAMI-UHFFFAOYSA-N 472.585 4.874 0 1 JJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962648675 XYKBIRZIZOOOAY-BWKNWUBXSA-N 455.549 4.515 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)C2CC3(C2)NCCc2cc(-c4ccccc4)ccc23)C1 962673195 WCDUKOPFSPUSBJ-IDPZRHLESA-N 475.633 4.620 0 1 JJAF COc1cccc(NC(=O)COc2ccc([C@@H]3c4ccc(F)cc4C[C@@H]4CCCN43)cc2OC)c1 963098004 OXTWQOJJCOPRRL-RBISFHTESA-N 476.548 4.970 0 1 JJAF COc1ccccc1[C@@]1(c2ccc(CN3CCN(C)CC3)cc2)c2c(F)cccc2C[C@H]2CCCN21 963119788 ZKUVAUDLTZYKFF-NEEKEDPPSA-N 485.647 4.894 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(c1cnn(-c3ccc(F)cc3)c1)N(C(=O)c1ccccc1N)CC2 963134332 AGRNGMLGTCOLKB-NDEPHWFRSA-N 486.547 4.573 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cccn1-c1cc(C)ccn1)N(C(=O)c1ccccc1N)CC2 963159712 RFMFOYQDAQIXTN-HHHXNRCGSA-N 468.557 4.568 0 1 JJAF Oc1ccc2c(c1)[C@@](c1ccc(Br)c(F)c1)(c1ccccc1CN1CCC1)NCC2 963330041 VGZAYQVHICHPAD-RUZDIDTESA-N 467.382 4.937 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CN1CCOCC1)c1ccccc1C 963903551 AIPJIUANHYGHGZ-RNWIMVQKSA-N 494.632 4.516 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cc(Cl)ccn1 1772605093 GAONFTLPQHZILZ-UHFFFAOYSA-N 455.002 4.648 0 1 JJAF O=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 1772625137 XDWCEJMZRFFPOS-QGZVFWFLSA-N 494.926 4.987 0 1 JJAF Cc1nnc(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)o1 1772646312 XJVMDHLMHKFVGY-CXSHNQDCSA-N 458.643 4.968 0 1 JJAF CC(=O)c1ccc(NC(=O)[C@H](C(C)C)N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1772651279 XCPKKITWYSRECB-VWLOTQADSA-N 492.597 4.692 0 1 JJAF CCc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857574836 VUWVXHFRICCALJ-VWLOTQADSA-N 451.570 4.826 0 1 JJAF COc1ccc(-c2cc(-c3ccc4cc(F)ccc4n3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1 1857745526 SJSCEEUHMDAMGJ-UHFFFAOYSA-N 474.517 4.550 0 1 JJAF O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(F)ccc1Cl 1857770601 BQHBHGGMKILLQO-MVERNJQCSA-N 491.994 4.826 0 1 JJAF CC(=CCCC1=CC(=O)N(CC(=O)O)C1)CCC=C(C)CCC[C@@H](C)C[C@@]1(O)C=C(C)C(=O)O1 2356799017 TWNIZAVLGTZDSY-ZBLYBZFDSA-N 473.610 4.681 0 1 JJAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CC[C@H]([C@@H]2C[C@H]([C@](C)(O)C(=O)O)C[C@H]2O)[C@]1(C)CC3 2356823831 GPDRWIIRUVVXDR-HRBDNPHGSA-N 498.660 4.950 0 1 JJAF COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 8672227 MJDAUSZYWQQRBL-VWLOTQADSA-N 463.603 4.523 0 3 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)ccc1OC 767810 TXOJRXWPPFJYKB-VWNXMTODSA-N 450.560 4.606 0 1 JJAF O=C1N[C@@H](c2c[nH]c3cc(Br)ccc23)CN[C@@H]1c1c[nH]c2cc(Br)ccc12 15266894 WQWGKDGEXNWWHH-RTBURBONSA-N 488.183 4.676 0 1 JJAF biogenic COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1cccc2ccccc12 27519694 ICPWQNURJPTVSL-MQKGHYHGSA-N 491.591 4.968 0 1 JJAF CCC(=O)N(c1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1)S(C)(=O)=O 29414162 JYKORUNVPPUSRY-UHFFFAOYSA-N 453.898 4.833 0 1 JJAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC3CCCCC3)c2cc1OC 82119654 VPOTWFHUUUUJDB-UHFFFAOYSA-N 453.631 4.846 0 1 JJAF Cc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCCCOC(=O)C(F)(F)F)cc1 82179204 OYJKOUZNQCFBDB-UHFFFAOYSA-N 484.482 4.695 0 1 JJAF Cc1cc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)ncc1Br 96273537 YHOADCPKDIDCGW-UHFFFAOYSA-N 481.302 4.649 0 1 JJAF COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2Cl)CC1 96929471 GDJLOVJLXXMXQF-UHFFFAOYSA-N 456.970 4.745 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccoc2)c2cccc(-c3nn[nH]n3)c2)cc1 101022339 BXXDMDBGBDJJIR-CLJLJLNGSA-N 494.599 4.838 0 1 JJAF COc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12 103268753 OAEWVUJSMMAWEJ-UHFFFAOYSA-N 477.586 4.935 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CNCC(C)(C)O1 114821416 UCKDEEMBVSBLKN-CQSZACIVSA-N 463.365 4.835 0 1 JJAF Cc1cc(-c2csc3nc(=O)c(Cc4ccccc4)nn23)ccc1OCCN1CCCCC1 139607896 LVHCYWJLPFBGBV-UHFFFAOYSA-N 460.603 4.582 0 1 JJAF CCCCNC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12 169324734 FFOCKUAUBPKSHM-UHFFFAOYSA-N 495.587 4.860 0 1 JJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3Br)cc2)c(C)c1CC(=O)O 169703997 JFBUXHCSFDYNOQ-UHFFFAOYSA-N 476.758 4.844 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)Cn2cnc3ccccc32)[C@H]1c1ccccc1 253777029 DNCVFQJHLHJTMI-INOCPDNRSA-N 483.568 4.918 0 1 JJAF CN(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCC(C(=O)NCCc2ccncc2)CC1 299856488 JBQZUJBIXXVGSK-UHFFFAOYSA-N 477.008 4.714 0 1 JJAF CC1(C)CC[C@@]2(CO)[C@@H](C1)[C@H]1[C@@H](O)C[C@@H]3[C@@](C)(CCCO)[C@H](C(C)(C)O)CC[C@@]3(C)[C@]1(C)C[C@H]2O 473248675 PVEQPVMWBILXRP-PMVHANJISA-N 494.757 4.525 0 1 JJAF CCCOc1cc2nc(-c3cccc(S(=O)(=O)N(CC)CC)c3)[nH]c2cc1Br 586931150 WUMHVBKXEGRBMY-UHFFFAOYSA-N 466.401 4.812 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(OC)cc(OC)cc5[nH]4)[nH]c23)cc1 586953461 PBXXXWZJERJWQI-UHFFFAOYSA-N 478.530 4.538 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@@H](C)O1 586967622 CKUPCCBVMNAQHQ-IYBDPMFKSA-N 489.580 4.737 0 1 JJAF COc1cc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587010064 FRBVNFLGXHZDQB-RDDMENKBSA-N 491.973 4.596 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1 587016012 NCQMKGPLRBAEEI-UHFFFAOYSA-N 456.321 4.837 0 1 JJAF Cc1nn(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1I 587104096 MWJAIGFMTVKGGJ-UHFFFAOYSA-N 451.267 4.604 0 1 JJAF Cc1c(F)ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587172949 OGTBUGIPCSDREY-OAHLLOKOSA-N 463.532 4.784 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCCCO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336285 NCUFDUSDSPPNBX-AWCXEYNZSA-N 473.541 4.705 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345661 JIPGRTWGEVTXKB-HPUNYJORSA-N 473.544 4.975 0 1 JJAF COC(=O)CC(CC(=O)OC)(C(C)=O)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587363739 UAUABOVZGBPFQT-UHFFFAOYSA-N 475.497 4.610 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1c[nH]c(C(N)=O)c1)(c1ccc(Cl)cc1Cl)CC2=O 587458931 ARZDFOVLMOIJHO-QHCPKHFHSA-N 459.329 4.988 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(OC)cc1 587479968 KFHUCBUUGDIZOK-NSOVKSMOSA-N 490.508 4.788 0 1 JJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Br)c(Br)cc12 587500967 ZFFKDGOCJYSUQB-HXUWFJFHSA-N 477.152 4.903 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(OCC2OCCO2)cc1)C1CCC1 587615726 HCYLIDSLFWUSAB-LSYYVWMOSA-N 474.509 4.801 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4ncccc4c3)c(=O)c3ccccc23)c(O)c1 587666002 WSSLLQSGMLFDPM-UHFFFAOYSA-N 464.525 4.852 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(Br)c(Cl)cc12 587683067 UIZVONSRSYKUFF-GJEGPGMTSA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OCc3ccccc3)C[C@@H]2F)N1 587739052 SOPNCJUBOQELCC-JVJLVOBOSA-N 465.338 4.698 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587764096 CCBRQYQEBHCXOO-TWWFPWMWSA-N 458.375 4.533 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)N1 587770501 QQNYNFTXEYHCRJ-AXBCGAQBSA-N 499.421 4.669 0 1 JJAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C)CC3)nc12 587791526 FOMQMDGLHNKAGA-AOMKIAJQSA-N 499.428 4.764 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799625 SYGRQNFPGLHFCV-WNSKOXEYSA-N 462.359 4.505 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)ccc12 587829486 XGPBZKARQUXAQG-YYUOZPCZSA-N 466.306 4.657 0 1 JJAF COc1ccc(O)c(C(=O)C[C@@]2(c3ccccc3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962640768 RVBHERVQJHTKMA-KWMCUTETSA-N 461.558 4.811 0 1 JJAF COc1ccc(C(=O)c2c[nH]c([C@]3(C(Cl)(Cl)Cl)c4ccsc4CCN3C(N)=O)c2)cc1 962721107 YWSANOWSNVTEET-FQEVSTJZSA-N 498.819 4.866 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(OC)c(C)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963178565 LPIWEAXGWBWKMI-SBUREZEXSA-N 499.913 4.862 0 1 JJAF CC(C)[C@]1(CC(=O)Nc2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189740 XATXNVZDLWPQOC-KKSFZXQISA-N 454.876 4.838 0 1 JJAF O=C(O)[C@@H]1Cc2occc2[C@]2(CCN3CCCC[C@@H]32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963201894 STNLTDJMJLMSQP-NSROOHRNSA-N 498.579 4.994 0 1 JJAF CCOC(=O)C[C@@H]1CCCC[C@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963855102 ROUUOCBPDJEUEO-OUDXUNEISA-N 459.583 4.970 0 1 JJAF Cc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 1857554292 LKAXBDWNKCFNPR-ZEQRLZLVSA-N 454.505 4.511 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3ncc(C)[nH]3)cc21 1857582465 ALLMIIAINKTTAU-UHFFFAOYSA-N 451.530 4.624 0 1 JJAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)F)nccc3s1)CCNC2 1857585651 NKVMWSATIIHAGT-NSHDSACASA-N 465.595 4.720 0 1 JJAF CCCSc1nc(NNC(=S)Nc2cccc(Cl)c2)c2nnn(Cc3ccccc3)c2n1 1857747427 KXPSMWQRFJKMMP-UHFFFAOYSA-N 485.042 4.739 0 1 JJAF CCOC(=O)C1=C(C)N=C(SCc2nnc(-c3ccc(OC)cc3)o2)N[C@H]1c1ccc(F)cc1 1857763475 UCBTWDNRKWVANB-NRFANRHFSA-N 482.537 4.655 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)C=Cc5ccccc5)[C@@H]4CC1)[C@@H]32 2356481260 JQFSBYHMGGXYFT-ZLPBPMGLSA-N 456.586 4.564 0 1 JJAF CCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccc(OC)cc1 61923002 DQTNKSWEFVFXKW-UBFVSLLYSA-N 466.557 4.549 0 3 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCCCC1)O2 763171 SWALQJYKLAHHKS-AUSIDOKSSA-N 466.553 4.773 0 1 JJAF COc1cccc(N2CCN(C(=O)c3oc(=O)c4ccccc4c3-c3ccc(C)cc3)CC2)c1 9678353 LTOJBZWDAFCYKT-UHFFFAOYSA-N 454.526 4.739 0 1 JJAF C[C@](O)(COc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1 13581001 MQRYIYPPYXSXRD-INIZCTEOSA-N 452.654 4.890 0 1 JJAF COc1ccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2ccc(F)cc2)c(OC)c1 29129392 LRKHTWREBLRPPS-QLBJFCOMSA-N 451.494 4.903 0 1 JJAF C[C@@H](NC(=O)N1C(=O)C[C@@H]1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1 29240158 AOYCZXQJMYSZSX-VGSWGCGISA-N 454.592 4.833 0 1 JJAF Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2ccc3cc(C(=O)NCCN4CCCC4)ccc3c2)n1 34632144 AMWDRTNGERZQFK-UHFFFAOYSA-N 496.619 4.852 0 1 JJAF COc1cccc(-c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)c1 35921004 ANFSNQLMLULUFN-UHFFFAOYSA-N 450.589 4.644 0 1 JJAF COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1 40423009 LAWNZGSYHJNMKJ-UHFFFAOYSA-N 459.384 4.715 0 1 JJAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccc4)nc32)c1 40423859 NPLCYSYGICENHP-UHFFFAOYSA-N 473.483 4.529 0 1 JJAF NC(=O)N1CCC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 40827927 NGZFECHQBATTIB-XMMPIXPASA-N 456.428 4.774 0 1 JJAF COc1ccc(-n2ncc(C(=O)N3CC[C@]4(C3)C(=O)N(c3ccccc3)c3ccccc34)c2C)cc1 45168154 BDCQPBUEUINRJD-GDLZYMKVSA-N 478.552 4.652 0 1 JJAF O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CC1CC1 71296850 RZYLDYWPHJNGJP-UHFFFAOYSA-N 457.361 4.706 0 1 JJAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nc2ccccc2o1 82065315 URWUCVGVAZADCL-VXKWHMMOSA-N 479.577 4.883 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OC[C@H]3CCCN3C)C(C)C)co2)cc1 82070289 HOGBWQRCVWBBDE-ZJSXRUAMSA-N 485.625 4.693 0 1 JJAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184851 KQBIUJIGUFDMKD-HXUWFJFHSA-N 462.985 4.949 0 1 JJAF CC(=O)NCCn1c(C2CCCCC2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82197392 TZAYHYMMSRFCJI-UHFFFAOYSA-N 475.424 4.972 0 1 JJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(OC(F)(F)F)ccc2n1Cc1cc(F)ccc1F 84597154 SYRWWBFZEKJTDX-UHFFFAOYSA-N 464.346 4.920 0 1 JJAF Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21 84605432 VNNYSEDDLCBJFP-UHFFFAOYSA-N 457.962 4.772 0 1 JJAF Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)F)cc3)cc12 84617365 LDQKSQFHGAKSFZ-NYYWCZLTSA-N 494.542 4.933 0 1 JJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 96308847 HJDIZUFUHXKASW-CCLHPLFOSA-N 464.525 4.856 0 1 JJAF COCCNCc1c(-c2nnc(SC(C)C)n2-c2ccccc2)n(C)c2ccc(F)cc12 96933343 DHHKAAMGWBYNDL-UHFFFAOYSA-N 453.587 4.802 0 1 JJAF C[C@H](CN1[C@@H]2CC[C@@H]1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1 100970022 QDNRONLZDDMDPZ-NLSFWIRASA-N 490.069 4.739 0 1 JJAF NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(C(Cl)(Cl)Cl)cc3)s2)cc1 103294027 VYLKMQVOJZTMQF-UHFFFAOYSA-N 481.839 4.907 0 1 JJAF C/C=C(\C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119269242 GQSRIBUSVVSLSQ-SCPLZILZSA-N 462.715 4.937 0 1 JJAF in-man CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 136031938 OUNXNLRJDVSZSN-MOPGFXCFSA-N 480.494 4.877 0 1 JJAF COc1c(F)cccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(C(=O)O)nc1 143167590 BIRRZQIINJYINB-UHFFFAOYSA-N 450.344 4.991 0 1 JJAF COc1cccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)c1 145747869 PWGQCZZPSXKYBE-UHFFFAOYSA-N 491.594 4.872 0 1 JJAF CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(C[C@@H](O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 147556153 KROAAONPLZABTR-GYFOVIHYSA-N 494.459 4.960 0 1 JJAF Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)nc2ccccn12 167636471 YPQFECXNBLLVCW-UHFFFAOYSA-N 461.465 4.937 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6cccc(F)c6n5)C4)cc23)ccn1 200846951 FXVWRPMCBKJQHM-KMRXNPHXSA-N 498.562 4.526 0 1 JJAF CC(C)c1cc(Nc2cc(OC3CCN(C)CC3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 203008373 RTYPGHYTZYHGLI-UHFFFAOYSA-N 488.596 4.807 0 1 JJAF COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2cc(C)nc(NCCc3ccccc3OC)n2)cc1 206776829 ZEOJOGLKLMOQHX-HSZRJFAPSA-N 477.609 4.922 0 1 JJAF COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(C[S@](=O)(=NC#N)C3CC3)c2)ncc1F 206905730 UQDHAMQNTWHVFF-MGBGTMOVSA-N 473.480 4.925 0 1 JJAF COCCOc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n1 220784883 JYBNDTSQRZSISV-UHFFFAOYSA-N 499.615 4.964 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299875684 DHUIIGVGEURVBY-WVQWTBLQSA-N 486.678 4.607 0 1 JJAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 299885891 WGICWHCCPKBFOU-OSADXMDESA-N 486.616 4.687 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccnc5[nH]cc(Br)c45)[nH]c3c2)cc1 587002891 HUPMPHHYICHGSR-UHFFFAOYSA-N 498.362 4.678 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(Br)ccc(Br)c4[nH]3)cc12 587036824 AMWJXADVLKSJBO-QMMMGPOBSA-N 497.216 4.836 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(Br)c(F)c3[nH]2)cc1 587041742 FYTXPIQJSOSGHM-OAHLLOKOSA-N 450.333 4.751 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(C[C@](O)(c4nc(C)cs4)C(F)(F)F)[nH]c3c2)cc1 587093018 CRAZEVNDEQMSMJ-NRFANRHFSA-N 477.464 4.899 0 1 JJAF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2c(O)nc(N)nc2[nH]1 587225896 QEAXJIDTGZWRHX-OAQYLSRUSA-N 486.576 5.047 0 1 JJAF O=C(O)c1ncccc1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335014 GKYTVIBJTXWSPU-WNCULLNHSA-N 455.441 4.927 0 1 JJAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CN1CCOCC1 587336978 AXSJVBVGYQRFHR-IXCJQBJRSA-N 477.532 4.646 0 1 JJAF CCOC(=O)c1c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n(Cc2cccs2)c1C 587449762 HCFKZIZMUIAEAZ-KOSHJBKYSA-N 451.544 4.889 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)CC[C@H]1C(=O)OCC)CC2=O 587477307 XMICMXDKHAKNMG-CUNXSJBXSA-N 451.563 4.524 0 1 JJAF COc1ccc2c(c1Br)[C@@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548391 UGKWRQKMJFTRBT-AUSIDOKSSA-N 453.288 4.967 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570188 IMBWMTUIOMMWGT-RPLLCQBOSA-N 461.514 4.516 0 1 JJAF O=C(N[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)OCc1ccccc1 587575494 CGXQLILKWLNHBM-AUZMWRNASA-N 459.498 4.962 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587595728 RTLMJDSCLWHCRQ-JYFHCDHNSA-N 464.470 4.521 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc(-c2ccc3c(c2)OCCO3)cs1 587613810 QRJQLKYNUWDRHF-QPPBQGQZSA-N 459.479 4.990 0 1 JJAF O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2)n1ncc2ccc(Cl)cc2c1=O 587651182 FGDZSCLTHZNBLO-AEFFLSMTSA-N 491.832 4.734 0 1 JJAF CCOc1ccc(C(=O)n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)cc1OC 587668791 DNARYEZUKNXSKU-UHFFFAOYSA-N 488.540 4.957 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cc3ccccc3OC)c(=O)c3ccccc23)cc1OCC 587670897 JLGZOUACUQQDRW-UHFFFAOYSA-N 458.514 4.752 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1Br 587677820 MBVKUNICHNCWIR-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(CN3C(=O)c4ccccc4C3=O)CC2)N1 587761921 RFECUACUUVMOFQ-MTNMVSIOSA-N 471.370 4.804 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3ccc4c(c3)OCCO4)nc3ncccn23)N1 587773814 JVSXJVNBSGNTAP-WHEQGISXSA-N 495.352 4.693 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803716 BOZDDSOEFRCUJN-BSEYFRJRSA-N 470.338 4.651 0 1 JJAF COC(=O)CCC[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811099 VDAFIDJARYFCBO-FPTDNZKUSA-N 450.348 4.718 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C/C=C\c4ccc(OC)cc4OC)[nH]c3c2)cc1 587928656 GVCXHVWGHSSPNT-PLNGDYQASA-N 479.558 4.645 0 1 JJAF CC(C)CCN1C(=O)[C@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2cc(Cl)ccc21 962641715 OSUQDKBFLLTZLV-SXOMAYOGSA-N 477.992 4.623 0 1 JJAF C[C@@H]1C[C@]2(N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)[C@@H](C)N(Cc2ccccc2)[C@@H]1C 962645004 UCSJMLJUNCHBBR-LPZPTYCKSA-N 462.512 4.698 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2cnn(-c3ccccc3)c2C)NCCc2cc(-c3ccccc3)ccc21 962660425 CDNKCFZQEOUIIC-LJAQVGFWSA-N 465.553 4.635 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@](CSc3nccc(-c4ccncc4)n3)(c3cccs3)c3cccc1c32 963025092 JMQNUFSUKVHMFG-DWXRJYCRSA-N 485.638 4.689 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cc(C3CC3)nn1C(C)C)N(C(=O)c1ccccc1N)CC2 963142790 PGYNXPXFCFHOCR-RUZDIDTESA-N 460.578 4.729 0 1 JJAF CCc1cn(CCOc2ccc(OC3CCNCC3)cc2)c(-c2cc3sccc3n2C)n1 1911577085 AEAADCYYSAFVMV-UHFFFAOYSA-N 450.608 4.876 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)[C@@H]1C[C@@H]1C 2356800056 PQDFMOXERSSBFP-NYNHAQLGSA-N 462.715 4.771 0 1 JJAF COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CSc2ncn[nH]2)[C@@H]3c2ccc(OC)cc2)cc1 15973820 GJNXCRYDTJDWJC-KPZNNXDQSA-N 489.601 4.737 0 3 JJAF COc1ccc(C(=O)[C@@H]2CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1 20599554 ODSCDQNPGKQODT-OAHLLOKOSA-N 450.004 4.509 0 3 JJAF CC(C)(C)NC(=O)[C@@H](c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21 95567808 QRUQGNUVOKPLBY-XMMPIXPASA-N 452.514 4.709 0 3 JJAF CC(C)CN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138120 PLHOHYXYBSPUFI-KBMIEXCESA-N 480.406 4.618 0 1 JJAF biogenic CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)cc1 4052161 QRUYKICKCFSQQC-SHQCIBLASA-N 474.557 4.553 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207608 YCHPJFLRUPCIJW-RCLSDMTESA-N 451.325 4.644 0 1 JJAF C[C@@H](O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442103 TVDZDDMXQYLRJJ-AUUYWEPGSA-N 451.416 4.951 0 1 JJAF COc1c(OCc2ccc(C(F)(F)F)cc2)ccnc1C[S@@](=O)c1nc2cscc2[nH]1 13448806 CHTSNIHRMSFBHW-HKBQPEDESA-N 467.494 4.934 0 1 JJAF C/C(=C\CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CCCN(C)C 13473672 MQTYWKZQFYMNDN-WNWLUAIZSA-N 453.453 4.954 0 1 JJAF CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@H]3CC=CC[C@H]3C2=O)cc1 13474159 OVLZKANHBRXYRB-FCHUYYIVSA-N 462.546 4.994 0 1 JJAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)c1 13488332 AXFVHISBVMLEMF-DEOSSOPVSA-N 475.545 4.807 0 1 JJAF O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 13521280 GWDZZXJMLFGJSL-JVEHJONSSA-N 496.629 4.833 0 1 JJAF NCCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CCN)c4c3)cc12 13604970 UKDMXDZZUXNXAC-UHFFFAOYSA-N 454.574 4.810 0 1 JJAF CNC[C@@H](CCN1CCC2(CC1)C[S@](=O)c1ccccc12)c1ccc(Cl)c(Cl)c1 26578806 SGEMGJOQCPSDQL-LDLUVENISA-N 451.463 4.842 0 1 JJAF CC(=O)Nc1ccc(COc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1 26719867 ZTECLPHQQJZLLA-UHFFFAOYSA-N 493.007 4.919 0 1 JJAF CC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1 28826798 MOMRIRWEAKSZIE-VGOFRKELSA-N 463.453 4.962 0 1 JJAF CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1 28980049 GSNOJXUTLNGZEZ-UHFFFAOYSA-N 469.614 4.778 0 1 JJAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)cn1 34717795 MSQZDRAPEIFHNV-HSZRJFAPSA-N 476.451 4.862 0 1 JJAF O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCCC2)cc1 40412089 NQXNVQDFPSSMKO-LJQANCHMSA-N 466.600 4.538 0 1 JJAF CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)NCc3cccc(F)c3)CC2)CC1 53025965 QJFXDZVKRFQGQF-UHFFFAOYSA-N 468.617 4.546 0 1 JJAF in-vitro Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 58593645 SFMNHNJKEFGTIT-GHTZIAJQSA-N 467.021 4.674 0 1 JJAF Nc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)c1 72122848 SUUXVMGZKGMZSA-UHFFFAOYSA-N 455.337 4.551 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82167127 MZSAMEZONULQRQ-GJZGRUSLSA-N 452.555 4.924 0 1 JJAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82185161 ASVFTXCLPFBGRQ-KRWDZBQOSA-N 462.985 4.574 0 1 JJAF O=C(O)[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(Cc3csc4ccccc34)cc(=O)n21 84687332 BOXCZVIMXKUTAC-KRWDZBQOSA-N 463.536 4.781 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@@H]4CCCO4)c(OC)nn23)c(OC)c1 95579724 OUNSEAVGTPJUNW-SFHVURJKSA-N 487.622 4.630 0 1 JJAF COc1ccc(-c2cc(CC(=O)N(C3CCCCC3)[C@H](C)C(=O)NC3CCCC3)no2)cc1OC 95755384 KQCRREKVRMXPJP-GOSISDBHSA-N 483.609 4.510 0 1 JJAF CCc1ccccc1NC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(C)(=O)=O)cc2)CC1 96934837 RSSSJCJEJBLODB-UHFFFAOYSA-N 466.607 4.558 0 1 JJAF O=C(Nc1ccccc1)N1CCN(Cc2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)CC1 136560415 DOHWHMBCXUDGDI-UHFFFAOYSA-N 469.994 4.523 0 1 JJAF CN(C)CC[C@H]1CCCCN1C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 144201881 DPJGATRLMVHOLI-OAQYLSRUSA-N 469.593 4.710 0 1 JJAF Cc1cccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)c1 150309808 LEBQPZJIJRDHJX-UHFFFAOYSA-N 456.933 4.951 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 195000937 SFXSYZVVJJLJLE-LVVXZAHSSA-N 483.608 4.695 0 1 JJAF CCCOc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]2C 225978890 PKRMVWQITDPKCR-ZDUSSCGKSA-N 479.890 4.883 0 1 JJAF CC(=O)O[C@@H]1C=C2CC(=O)[C@@H]3[C@H](C(=O)C[C@@]4(C)[C@@H]3C[C@@H]3O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]34)[C@@]2(C)CC1 255224122 KUSQWTOLHRAUNV-ULHQLPJVSA-N 484.633 4.643 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(C(C)(C)O)c1 261150446 OTDVGSKOANTLKJ-FQEVSTJZSA-N 468.937 4.584 0 1 JJAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299887188 YKCCTXUYPXXVNG-LIKDZFNVSA-N 496.623 4.821 0 1 JJAF Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)c1 473111506 BJBTYWHXCARYTA-UHFFFAOYSA-N 453.464 4.674 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c12 587016531 CAQFRQPECHIRQO-UHFFFAOYSA-N 466.320 5.439 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2c(F)cnc(Br)c2[nH]1)c1cc(F)ccc1F 587139984 CDEDQQZZXRYOQE-UHFFFAOYSA-N 483.269 4.606 0 1 JJAF O=C1C[C@H](c2cc3cccnc3n2S(=O)(=O)c2ccccc2)Oc2c1ccc1c2CCCC1 587533799 VTXQTQDQJPHTIP-XMMPIXPASA-N 458.539 4.859 0 1 JJAF O=C1C[C@@](c2ccc3c(c2)OCO3)([C@H](O)c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1 587534872 GOTUTLIRSYZECS-VSGBNLITSA-N 472.493 4.617 0 1 JJAF CC(=O)N1CCN(c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2Cl)CC1 587549315 ZLGJHAKMUNYCCH-IGKIAQTJSA-N 492.959 4.591 0 1 JJAF COc1cccc2c1Oc1cc(O)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611503 SDVDCWQWNAKKRL-YIXXDRMTSA-N 470.433 4.823 0 1 JJAF CCOC(=O)c1ncn(-c2c(-c3cccc(Cl)c3)[nH]c3c2c(Br)cc2n[nH]cc23)n1 587621905 OLOKLOAREQALSY-UHFFFAOYSA-N 485.729 4.885 0 1 JJAF Cc1ccc(-c2nnc(CCC(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)o2)cc1 587655639 CCSSSLQSCXVTPM-UHFFFAOYSA-N 472.451 4.973 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CNc3ccccc3OC)c(=O)c3ccccc23)cc1OCC 587668672 BHHIXRDAURBPBR-UHFFFAOYSA-N 473.529 4.622 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cccc2N2CCN(C)CC2)N1 587679052 PVXKPJUESQQFBS-YEJXKQKISA-N 497.250 4.726 0 1 JJAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Cl)ccc21 587699016 PBQJTSGCJANRBS-WIUDPPPLSA-N 465.750 4.828 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587749346 OIDJXLKVZISCIY-QLEMLULZSA-N 471.411 4.658 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1cc(OC)c(OC)c(OC)c1 587865140 VXEIKNBTLAJNFJ-UHFFFAOYSA-N 464.440 4.876 0 1 JJAF CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2F)ccn1 653850992 OVDXMKMQNJLKEI-UHFFFAOYSA-N 497.481 4.755 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2cccc(CN3CCCC3)c2)(C2CCCC2)N1 963229765 PZAUCLNRZWXQCA-XRKRLSELSA-N 455.602 4.863 0 1 JJAF COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)c1 1772590339 GTTVMVQTCYOHGG-NRFANRHFSA-N 482.609 4.710 0 1 JJAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6n[nH]cc56)c(Cl)cc34)OCC[C@@H]2C1 1857555751 SAJURXLPLIIFPC-MRXNPFEDSA-N 473.964 4.726 0 1 JJAF Cc1ncc(C(=O)Nc2ccc3c(c2)[C@H](N2C[C@@H]4CC[C@H](C2)N4C(=O)C2CCCC2)CC3)cc1F 1857596595 IUFOMSMXMQWNPY-MVERNJQCSA-N 476.596 4.634 0 1 JJAF Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N(C)C1CCC2(CC1)COC(C)(C)C2 1857617301 VKRMBPKWRXRUID-UHFFFAOYSA-N 476.618 4.635 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncco1)Cc1ccccc1)OCc1ccccc1 1857618524 SMSWCSPZOJYYSI-XVBPIZCESA-N 495.579 4.953 0 1 JJAF CCOc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 1857647074 BFSKFHZFACZLER-UHFFFAOYSA-N 483.525 4.831 0 1 JJAF O=C(NS(=O)(=O)[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccccc1)c1cccs1 1857769877 NMQFTMHFODMFMW-DQEYMECFSA-N 487.606 4.842 0 1 JJAF CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1ccncc1Nc1ccccc1C 1911577073 HTAYJSQOSFEFPP-JFZVVZEKSA-N 490.629 4.652 0 1 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61902790 DFDUOZUHGNJXND-BHDDXSALSA-N 462.527 4.524 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 4209327 QYDIHFPMEGQPJU-RSXGOPAZSA-N 494.975 4.817 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296528 KXZOVNKTMVGIMY-CTNGQTDRSA-N 452.357 4.682 0 1 JJAF CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc21 14977646 NZCREMNPFKLVGX-UHFFFAOYSA-N 486.581 4.502 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1CCc1cccc(F)c1 15954927 SMHJYOSSYRJULN-SHQCIBLASA-N 487.962 4.888 0 1 JJAF biogenic COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)o2)cc1 20320936 WROJITZFGPXJPN-UHFFFAOYSA-N 455.580 4.611 0 1 JJAF COC(=O)c1ccccc1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27755535 BLQRRTMBZPZHCY-DIIDKFKSSA-N 469.534 4.567 0 1 JJAF O=C(NC(c1ccccc1)c1ccccc1)[C@H](NC(=O)n1nnc2ccccc21)c1ccccc1 28117949 WNZKJIZOBYXRCX-AREMUKBSSA-N 461.525 4.636 0 1 JJAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2cccc(Cl)c2)C(C(=O)O)=C(C)N1 40835791 DYCQZLTXFOLEKQ-OGECGYFKSA-N 483.948 4.515 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(CCc4ccc(Br)cc43)C2)n1C 64540173 HCMQQWOQIHLJGQ-JOCHJYFZSA-N 488.455 4.613 0 1 JJAF CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccccc4)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 66099878 LLOKGCTYZOPODZ-OAQYLSRUSA-N 492.572 4.710 0 1 JJAF O=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@@H]1Cc1c[nH]c2ccccc12 71295467 ZPWAIZHOHKVSOG-XMMPIXPASA-N 459.933 4.683 0 1 JJAF Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCCCN(C)C)co2)cc1 82071730 LQUWOQPQQICHQX-DEOSSOPVSA-N 495.645 4.567 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OC[C@@H]3CCCN3C)co2)cc1 82073353 AKEXASXGVPBWOY-XUZZJYLKSA-N 483.609 4.543 0 1 JJAF CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)cc21 84709834 UTPGMJXBHKIZDL-UHFFFAOYSA-N 494.983 4.675 0 1 JJAF O=C(CCCc1ccc2cccnc2n1)NCc1cnn(-c2ccc(F)c(C(F)(F)F)c2)c1 95579424 CLIUZAZSLUXJIA-UHFFFAOYSA-N 457.431 4.613 0 1 JJAF COc1cc(/C=C2\OC(=O)C(Br)=C2Br)ccc1OCc1ccccn1 103231885 WSYCMIWDSXXXAD-DHDCSXOGSA-N 467.113 4.568 0 1 JJAF CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2C[C@@H](O)[C@@]1(C)O 103268147 XPBVOPMWUKAVEK-AWJSOSDLSA-N 492.741 4.993 0 1 JJAF O=C(O)C1CN(Cc2ccc(-c3noc(COCC4(c5ccc(Cl)cc5)CCC4)n3)c(F)c2)C1 113876659 XELOYACFTIELJC-UHFFFAOYSA-N 485.943 4.684 0 1 JJAF CC(=O)NCCc1c([C@@H](c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12 154233891 RQFQDFNOTVWEFF-VWLOTQADSA-N 465.553 4.584 0 1 JJAF Cc1ccc(-c2cc3c(s2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 169344448 ILJBJPJMMLGTTH-WXTAPIANSA-N 480.584 4.928 0 1 JJAF O=C(N[C@H]1CCCCN(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205013457 IBBWAFLNQALQIU-IBGZPJMESA-N 461.516 4.688 0 1 JJAF COc1cc(-c2cccnc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225117332 IURMZNBVCFMBDM-UHFFFAOYSA-N 469.526 4.563 0 1 JJAF C[C@@H]1N[C@@H]2CCCCCCCC(=O)O[C@@H]3CC[C@H](CCCCCC(=O)O[C@H]1CC2)N[C@@H]3C 238773013 CTSFZCDJYPMWBZ-GMKBEQEGSA-N 450.664 4.786 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C[C@@H]([C@](C)(O)CCC=C(C)C)O4)O2)ccc1O 473131347 OYOSUYSYAMBCFW-FPDDQMOCSA-N 454.519 4.614 0 1 JJAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586916434 MIFIQAUWCJDFJM-BCHFMIIMSA-N 491.569 4.589 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(I)ccc2[nH]1 587181646 YJLDSOONTCMMOZ-MRVPVSSYSA-N 492.102 4.607 0 1 JJAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2c(I)cnc(Cl)c2[nH]1 587201569 SOMAYVOUPMZJLJ-UHFFFAOYSA-N 478.762 4.797 0 1 JJAF COC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587245758 ZMKIDGJRIQGJOC-UHFFFAOYSA-N 456.911 4.862 0 1 JJAF C[C@@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336022 SKNHIHRCBHCMFX-AHWVRZQESA-N 451.469 4.781 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(O)cc2)(c2ccc(O)cc2O)[C@H]1c1ccc(F)cc1 587357968 VHCDNUNIITWLFD-BDYUSTAISA-N 458.441 4.951 0 1 JJAF COc1ccc(OCCn2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575170 DADJHWHKASQIIK-SQHAQQRYSA-N 457.482 4.984 0 1 JJAF O=C(Cn1nc(C(F)F)cc1C(F)F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655775 QRFRXCHTYWVUAO-UHFFFAOYSA-N 466.341 4.754 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587741235 GNVBFKWRSUOZAL-MCMMXHMISA-N 470.342 4.868 0 1 JJAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)C[C@]12O 587821337 HTRIROSLHZLPRO-XXHLQMPHSA-N 468.451 4.912 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc2ccccc2c(=O)n1CCCOC 587860266 SJVUCCLVLZUUJQ-UHFFFAOYSA-N 473.360 4.991 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1ncc(F)c(Cl)c1F)N2C(=O)OC(C)(C)C 962706621 JYGDAVOYBINOOE-WMZHIEFXSA-N 482.886 4.893 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccs2)(c2ncc(C(F)(F)F)cc2Cl)N1 962911228 ZCHPLZSJRRLOIR-LIRRHRJNSA-N 456.848 4.845 0 1 JJAF CCOc1cc([C@H]2N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc(Br)c1OCC(=O)OC 962956997 ZFYIYEFPDKBKOZ-OYHNWAKOSA-N 487.394 4.895 0 1 JJAF Cc1[nH]nc(Cl)c1[C@@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023940 QGNDKNLOHSANMJ-YLJYHZDGSA-N 469.328 4.747 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccccc1)(c1cnccc1C)N(C(=O)c1ccccc1N)CC2 963145602 ULMULLOXPLDLMR-PMERELPUSA-N 479.580 4.980 0 1 JJAF COc1ccc2c(c1OC)[C@@]1([C@H]3CC[C@H](C3)[C@@H]1CN1CCCCC1)N(C(=O)c1ccccc1N)CC2 963151715 GMQZDCKMRHFKFG-WVQOJNRZSA-N 489.660 4.712 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ncc(C(F)(F)F)s1)N(C(=O)c1ccccc1N)CC2 963153261 KKMSCBSTVKLSTO-LJQANCHMSA-N 463.481 4.549 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCN(Cc3ccccc3)C(C)(C)C1)NCC21CCOCC1 963194034 WSZNVIBNMXFCIE-MUUNZHRXSA-N 450.623 4.625 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1c(F)cc(Br)cc1Br 963604875 FPTOJZMEUMFPPF-YYSFKGJASA-N 459.153 4.992 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)c(F)cc34)CC2)CC1)C1CCOCC1 1772616438 XJIBUBWKKHZDSR-IRJFHVNHSA-N 475.580 4.777 0 1 JJAF COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2CCc2ccccc2)c1 1857573832 NHQJLSBXPMJSQY-DEOSSOPVSA-N 497.595 4.671 0 1 JJAF COc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1OC 1857644546 NCNHYUCCPQTBJQ-GOSISDBHSA-N 487.560 4.646 0 1 JJAF CSc1ncccc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@H]2C 2356411593 UDJBYIVGLSDYSU-MOXITAGCSA-N 457.621 4.766 0 1 JJAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(CC(=O)[C@]12C)[C@]1(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]1CC3 2356411972 DHYNMMKCYKLJKR-HDDQPAFGSA-N 490.725 4.795 0 1 JJAF C[C@@H](CCC(=O)Nc1ncc[nH]1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356755048 DBBSZWPOVOCBJB-GEASOJEKSA-N 457.659 4.755 0 1 JJAF CCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 2356862791 UNILCTDPRMGSDM-DEOSSOPVSA-N 499.585 4.905 0 1 JJAF O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 2929160 UWLQCJJVPZRTNH-OAHLLOKOSA-N 487.006 4.537 0 3 JJAF O=C(N[C@H](c1ccccc1)c1cnccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 61902316 YFCFBOQBDRFDJI-HSZRJFAPSA-N 455.389 4.901 0 3 JJAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@@H](CC(=O)NCc2cccs2)C1 61923435 ZLXVBJGCOSVWPA-OAQYLSRUSA-N 471.667 4.636 0 3 JJAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1OC 771231 GZWIABJNUAJGDG-QFIPXVFZSA-N 452.595 4.764 0 1 JJAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc4ccccc4c3)ccc2=O)cc1 25430387 XQXLSALGYMTVRH-DVECYGJZSA-N 450.538 4.937 0 1 JJAF biogenic CNc1cc(-c2ccc(NS(=O)(=O)c3ccc(N(C)C)cc3)cc2)nn1-c1ccc(C)cc1 26381449 UXKFMDPONNJUQW-UHFFFAOYSA-N 461.591 4.756 0 1 JJAF CN(C)Cc1ccn2c(-c3ccnc(NC(=O)NC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1 28963779 ABEIXLKRILHYRC-UHFFFAOYSA-N 461.545 4.579 0 1 JJAF O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1 29054265 IPGGXACUBFSSHA-UHFFFAOYSA-N 477.385 4.527 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 34357358 JXQOLCSTOQEKTB-HSZRJFAPSA-N 468.388 4.828 0 1 JJAF O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 34949326 CNNSZJLYBHPEFZ-UHFFFAOYSA-N 491.953 4.907 0 1 JJAF Cc1ccccc1C(=O)NN1c2ccccc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21 36089505 QQTQZOHDWMKOJZ-UHFFFAOYSA-N 459.981 4.771 0 1 JJAF Nc1nc(NC[C@H]2CCC[C@H](CNS(=O)(=O)c3cccc4ccccc34)C2)nc2ccccc12 38155735 QJUVXCBSHSNNFD-OALUTQOASA-N 475.618 4.562 0 1 JJAF CC(C)c1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 40405473 OOXSUTUNFVTPJD-UHFFFAOYSA-N 498.612 4.638 0 1 JJAF COc1cc(NC(=O)/C=C/CN2CCOCC2)cc2c(Nc3cccc(Br)c3)ccnc12 40915005 IGFGOGKMSDOPMO-ZZXKWVIFSA-N 497.393 4.576 0 1 JJAF CCN(Cc1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O 45387719 KTHKNAAVLHKTSD-UHFFFAOYSA-N 478.574 4.579 0 1 JJAF O[C@H](COc1ccccc1)CN1CCC(Nc2ncnc3scc(-c4ccc(F)cc4)c23)CC1 64539751 UHYBYWHOEQPVCW-NRFANRHFSA-N 478.593 4.814 0 1 JJAF CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1 66073871 DNPRHSLKGYTIJX-GUAAGHCTSA-N 495.630 4.954 0 1 JJAF CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82081018 TWXVCCLPWDLWCD-NRFANRHFSA-N 486.037 4.690 0 1 JJAF COc1ccc(OCCCCCN2CCC[C@@H](COC(=O)c3coc4ccccc4c3=O)C2)cc1 82157082 VEDIROKKXGHSRZ-OAQYLSRUSA-N 479.573 4.920 0 1 JJAF C[C@@H](Cc1nc2c(NCC3CC3)ncnc2n1CCCCOC(=O)C(F)(F)F)c1ccccc1 82187037 FTWIFAOEZPUTAE-INIZCTEOSA-N 475.515 4.880 0 1 JJAF O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@H]1COc2ccccc2O1 84688442 BWFZGIBIURUSPH-OAQYLSRUSA-N 477.318 4.914 0 1 JJAF CO[C@@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95898969 REZGKQRSIIUNQT-IXFSTUDKSA-N 482.452 4.991 0 1 JJAF COCCN1CCC(CNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)CC1 96938988 OGZSHFATLHYIDC-UHFFFAOYSA-N 454.565 4.574 0 1 JJAF CCOC(=O)C1=C(C)NC(S/C(=C\c2ccc(OC)cc2)C(=O)OCC)=N[C@@H]1c1ccccc1 103275775 KZCLZTHWXHXZDO-LHBRDVBXSA-N 480.586 4.870 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)c(F)c1 113887669 FZINKXKQKUDBDP-FQEVSTJZSA-N 495.885 4.551 0 1 JJAF Nc1nccc(Oc2ccc(NC(=O)[C@@H]3CCCN(c4ccc(F)cc4)C3=O)cc2F)c1Cl 169333341 CRXWIOHZDSNJQU-INIZCTEOSA-N 472.879 4.769 0 1 JJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N(C)C)c1 169695516 JVCDTEMQGMMZLQ-ZEQRLZLVSA-N 476.598 4.988 0 1 JJAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@]1(O)c1cccc(Cl)c1)CC2 195184406 WWZNPMCMNQTFRR-UMFSSWHCSA-N 456.989 4.605 0 1 JJAF C[C@H]1Cn2c(nnc2-c2cncc(Cl)c2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219194145 WGMLTKSRZGVBQU-JTQLQIEISA-N 456.255 4.710 0 1 JJAF COc1cc(F)c2c(c1)[C@@]1(CCSC(N)=N1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2 219820361 IZBWNYFGJABTCT-HSZRJFAPSA-N 484.940 4.936 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C[C@@H](O)[C@](C)(CCC=C(C)C)O4)O2)ccc1O 473130132 KGEXXFMIHPTSAT-CNPGNWEMSA-N 454.519 4.614 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(Br)ccnc3[nH]1)C(=O)OC2 586914742 AVJXHPDXEYBEQG-WCIBSUBMSA-N 472.339 4.535 0 1 JJAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)c2)o1 586923477 MQYSPYALSKJYJE-UHFFFAOYSA-N 470.860 4.821 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(F)(F)F)cc2[nH]1 586936332 LJSSKWGSKFNEIM-MRXNPFEDSA-N 457.543 4.971 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 586939509 VIHSLLQUAQJCGO-GFCCVEGCSA-N 478.199 4.703 0 1 JJAF Cc1c(Br)cnc2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc12 586959834 MUHMEQFXDDMOQJ-HSZRJFAPSA-N 457.191 4.532 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)nc-2[nH]1 586986666 ZEVURLRZHGLRJM-LJQANCHMSA-N 479.382 4.570 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)[C@H]1c1ccc(F)cc1 587370806 BHQPDZYLZWPZFY-JTHBVZDNSA-N 458.894 4.617 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CC4(CCC(C)CC4)Oc4cc(OCC(=O)O)ccc41)[C@@H](C2)C3=O 587453261 NKORNVPQMGHTPN-PQERXLRPSA-N 464.514 4.533 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(N3CCN(Cc4ccccc4)CC3)s1)CC2=O 587494404 JVIRJWMCSRREFB-HSZRJFAPSA-N 463.603 4.830 0 1 JJAF CCc1nccn1Cc1nc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)no1 587578617 RKQWXPBQJHSJGR-SQHAQQRYSA-N 494.507 4.952 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(N1CCOCC1)=CSc1ccccc12 587619136 QVINMZFGBNQWOK-OZXSUGGESA-N 459.523 4.529 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)NCc3ccco3)cc2)N1 587753953 IKCRTRWFJWJRDE-QKFKETGDSA-N 473.342 4.500 0 1 JJAF CCOc1cc(C(=O)OC(C)(C)C)c(OC(C)(C)C)n1-c1cc(C(=O)O)ncc1Br 587941309 UBQGLBRPCVHGDR-UHFFFAOYSA-N 483.359 4.864 0 1 JJAF COc1ccc2c(c1OC)[C@](c1cccc(CN3CCC4(CC3)OCCO4)c1)(C1CC1)N(C)[C@@H](C)C2 962618253 BWUXHEVGLFXNSQ-URAOTHONSA-N 492.660 4.573 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2)(c2cc(CN3CCOCC3)n(C)c2)N1 962944846 FXOTWWGOCOMLOR-MUAVYFROSA-N 454.618 4.555 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2([C@H](N)Cc1ccccc1)C(F)(F)F 963852235 AYFKDOPYWCZMBF-ZJCBTPCYSA-N 492.538 4.959 0 1 JJAF CCO[P@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(OC)cc21 1772576574 GUJNKNDNLYIBRO-BPJXYHRLSA-N 477.542 4.689 0 1 JJAF COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1 1772620566 WGOXLTAAGZXECD-UHFFFAOYSA-N 498.974 4.771 0 1 JJAF COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc5c(c4)OCO5)cc3)c2cc1OC 1857561178 WLILTXRFRGHPKR-UHFFFAOYSA-N 458.470 4.954 0 1 JJAF CC(C)C[C@H]1CN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CCN1C 1857597715 GDJQTMLEXUOOIU-IBGZPJMESA-N 462.491 4.710 0 1 JJAF CC1=C([C@H](C)C(=O)NCCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857637357 LDRUHGDRKVLZSD-BVKNNSNGSA-N 454.611 4.595 0 1 JJAF C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@H](CCCC1=CC(=O)O[C@@H]1O)COS(=O)(=O)O 2356333616 UTGHYWBAVNHHJG-OWYLXVTPSA-N 484.655 4.973 0 1 JJAF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(CCN)c[nH]c4c3)C[C@H]1[C@@H]2C(=O)OC 2356547134 ZOBHQOIVLKIBTQ-YQHHHJOQSA-N 496.655 4.894 0 1 JJAF CC1(C)C=C(O[C@H]2c3c(ccc4ccc(=O)oc34)OC(C)(C)[C@@H]2O)c2cc3ccc(=O)oc3cc2O1 2356620647 AJNINHRTGHRGJI-IZZNHLLZSA-N 488.492 4.701 0 1 JJAF C[C@@H]1CC[C@H](C(C)(C)O)OC(=O)[C@@]23C[C@H](O)[C@H]1[C@@H]2CC[C@]12C[C@]14CCC(=O)C(C)(C)[C@H]4CC[C@@H]32 2356663728 TUDOHQGBRAJKKO-TUBKPJRWSA-N 472.666 4.668 0 1 JJAF CO[C@H](C[C@@H](CCOC(=O)c1ccc(O)cc1)C(=O)O)C1=CCC[C@H](OCCCC(C)C)O1 2356792958 KDBNLPAHHNFRPZ-UEVCKROQSA-N 464.555 4.518 0 1 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2)cc(OC)c1 768830 ZCDYCSORWIGFND-ILBGXUMGSA-N 464.949 4.808 0 1 JJAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 776086 SYEADENQGQYPIR-IERDGZPVSA-N 463.544 4.777 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 791548 PLOLXNNNDPQULV-RPWUZVMVSA-N 490.600 4.702 0 1 JJAF CC[C@H]1CC[C@@H](C)N(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 3955238 YLFWSUKCSXTKMW-UXHICEINSA-N 477.609 4.582 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4212257 GFGRHAYIQQUOFX-ARBPTSGCSA-N 498.462 4.547 0 1 JJAF Cc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C 13446889 HAESDYUPXFHGPG-MHZLTWQESA-N 479.580 4.718 0 1 JJAF CC(C)CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 13448517 ZMEQPYVPTDYEEM-UHFFFAOYSA-N 465.613 4.976 0 1 JJAF COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCCC2)cc1 13681588 ZAVGJTCHPQJARU-UHFFFAOYSA-N 476.495 4.528 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@](CCc3csc(N)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 13863301 NTMPKRLXHJNURV-SQJMNOBHSA-N 490.691 4.828 0 1 JJAF Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C 14955627 HQGCUZWLQSVONB-VWLOTQADSA-N 479.367 4.654 0 1 JJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4F)c3)cc12 14961679 FBBATXLXZFQRAQ-SFHVURJKSA-N 455.331 4.784 0 1 JJAF CN(CCOc1ccc(NC(=O)C2=CC=C[C@H]3C(=O)c4ccccc4N[C@H]23)cc1)Cc1ccccc1 26492293 LHPYXYGSZVCKOB-NAKRPHOHSA-N 479.580 4.925 0 1 JJAF CC[C@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 29045944 JOSPPBBPKVWYPI-KRWDZBQOSA-N 455.546 4.687 0 1 JJAF COc1cc(-c2nn(-c3ccccc3)[n+](-c3cccc(F)c3)n2)ccc1OCc1ccccc1 29130729 HWKLBYVXSIWQGW-UHFFFAOYSA-N 453.497 4.938 0 1 JJAF COc1cc(-c2nn(-c3ccccc3)[n+](-c3ccccc3F)n2)ccc1OCc1ccccc1 29130787 CBRJXCPYROYAAM-UHFFFAOYSA-N 453.497 4.938 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCc3ccccc3)c3ccccc32)CC1 36089421 QAFWRHMUHQYYGU-UHFFFAOYSA-N 474.008 4.781 0 1 JJAF O=C1NC(=O)c2ccc(-c3ccc(O)cc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 40411417 MBCDOZKUCJKOAB-ONUIUJJFSA-N 453.542 4.768 0 1 JJAF O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C(=O)N1 40973228 PKJUWTJQBGFMOT-QHCPKHFHSA-N 464.915 4.945 0 1 JJAF O=C(NCCc1cccc(Cl)c1Cl)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 45194220 JGDODDMNEDXBOK-UHFFFAOYSA-N 490.822 4.736 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 45323730 VPHRWCKBVFDAAI-LJQANCHMSA-N 471.580 4.858 0 1 JJAF Cc1ccc2cccc(N3CCN(CCCNC(=O)c4cc(-c5ccccc5)n(C)c4C)CC3)c2n1 58541034 GYTRINPMPBZDFP-UHFFFAOYSA-N 481.644 4.799 0 1 JJAF CCN(CC)C(=O)CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 64539283 DBEATMNKFAXYBN-UHFFFAOYSA-N 469.586 4.690 0 1 JJAF COc1ccc(NC(=O)CCc2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)nn3)n2)cc1 72116769 ZCSWXQWTOXQUHU-UHFFFAOYSA-N 451.889 4.702 0 1 JJAF COCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(-c2ccccc2)cc1 82154402 DWFHURFOENJOKQ-UHFFFAOYSA-N 470.548 4.981 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)cc1 95877167 RFUZVCVZMIURGH-PKTNWEFCSA-N 489.591 4.958 0 1 JJAF COc1ccc(C2C(C(=O)Nc3nc(C)cs3)=C(C)NC(C)=C2C(=O)Nc2nc(C)cs2)cc1 96940461 XUGICOWSDAJOQZ-UHFFFAOYSA-N 495.630 4.737 0 1 JJAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2F)c(-c2ccccc2)nn1CC(=O)O 103238004 KDWMAXDAKSIZRM-UHFFFAOYSA-N 464.518 4.506 0 1 JJAF Cc1nc2cc(Cl)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2cc(Cl)ccc2s1 103246328 YYOXZTRKHJIBDH-UHFFFAOYSA-N 464.359 4.576 0 1 JJAF Cc1ccn(CC(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)n1 145478921 FONOCWYCRXVZSH-JOCHJYFZSA-N 460.559 4.823 0 1 JJAF CC(=O)Nc1sc2nc(N3CCC(COCCN4CCCC4)CC3)ncc2c1-c1ccccc1 146520591 ACIDWYRSUDNYPE-UHFFFAOYSA-N 479.650 4.646 0 1 JJAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)Oc5ccccc5)nc4C3)ncc2Cl)c(C)c1 169342760 FIENVSBFZUFAFU-UHFFFAOYSA-N 459.937 4.850 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 169694981 UYHZJWBZHLZLFQ-PKTZIBPZSA-N 477.582 4.675 0 1 JJAF Cc1c(C(=O)NCC[C@H]2CCN(C)C2)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CF)c12 169708399 ZRKYUOPGYZALQM-HOCLYGCPSA-N 489.592 4.691 0 1 JJAF COc1ccc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc34)c(OC)c2)cn1 225114158 FHUOPJBYNIDVFJ-UHFFFAOYSA-N 499.552 4.572 0 1 JJAF O=[S@@](CCCc1nc2cc(F)cc(Br)c2[nH]1)c1ccc(Br)cc1 586961499 VQSLJPMIMZFPDE-QHCPKHFHSA-N 460.166 4.967 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587107234 HXXCJRVHRVLVPO-GFCCVEGCSA-N 465.284 4.809 0 1 JJAF COC(=O)[C@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321354 JCONUWXFJSIQLU-NFBKMPQASA-N 471.278 4.721 0 1 JJAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587342739 GXTBTECQQUQXGI-IHTKTJBKSA-N 486.543 4.844 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCCN(S(=O)(=O)c4ccc(C)cc4)c4ccccc41)[C@@H](C2)C3=O 587450206 RXIBWNBRTJCZTN-WXVAWEFUSA-N 475.566 4.636 0 1 JJAF O=C(NCCNC(=O)c1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1)OCc1ccccc1 587510935 HVRAVGDHRMYIGT-MHZLTWQESA-N 498.579 4.928 0 1 JJAF CC(=O)Oc1ccc(Br)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587678121 NEHYIDNTVYPDON-LZVRBXCZSA-N 457.137 4.900 0 1 JJAF COC(=O)[C@]1(/C=C/c2ccccc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587681268 RTWBBMKLTBQFGE-RNSFSJJJSA-N 483.175 4.967 0 1 JJAF COc1ccc(CN2C(=O)C[C@]3(C=C2C)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587760674 PXDKMDHAQOWFLC-BSEYFRJRSA-N 489.385 4.671 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCC(N(C)C)CC2)(c2c[nH]c3ccccc23)N1 587769805 QNAZFCIDURJOBM-WGDIFIGCSA-N 499.472 4.873 0 1 JJAF CCCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587862621 SAYZXGVRMFTBAE-UHFFFAOYSA-N 462.424 4.864 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)[C@@H]2CCC[C@@H](N3CCCC3)[C@H]21 653735505 YJFOWHZFIILTBD-DGWZTRNLSA-N 487.475 4.661 0 1 JJAF COC(=O)c1ccc([C@@]2(c3cccnc3Cl)c3ccsc3CCN2Cc2cccn2C)o1 962377633 XJBRQJBTTDOAQV-DEOSSOPVSA-N 467.978 4.865 0 1 JJAF COc1cccc2c1C(=O)[C@]1(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N13)[C@@H](c1ccccc1)O2 962660430 HIQDAHVMCCQSMW-KXTWMDTESA-N 494.547 4.554 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@]1(c2ccccc2)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962943939 DNASZJNMDVHOQN-WRONEBCDSA-N 467.569 4.886 0 1 JJAF CN1C(=O)C[C@H]2CN[C@]3(c4ccccc4C(=O)c4ccc5nc(-c6cccnc6)[nH]c5c43)c3cccc1c32 963014830 APNOINZYWASPRZ-FZEVHQGJSA-N 497.558 4.515 0 1 JJAF CCc1ccc([C@@]2(c3ncccc3C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963155398 YIDJBMZEJREWFI-FQRUVTKNSA-N 479.602 4.947 0 1 JJAF COc1ccc(CC[C@@]2(c3ccc(Cl)c(F)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963493108 VKEFJZUZSSJYSI-NVQXNPDNSA-N 469.940 4.977 0 1 JJAF COc1cn([C@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1OC(F)F 1772576098 YRKPZRMKWAQTNS-GFCCVEGCSA-N 492.862 4.677 0 1 JJAF O=C(c1cc(F)cc(F)c1O)c1[nH]c(Br)c(Br)c1Br 1772630213 FZASYRONQOABRB-UHFFFAOYSA-N 459.866 4.517 0 1 JJAF CCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2[nH]c3ccccc3c2c1 1857610920 RZCMHAGHYKSINT-UHFFFAOYSA-N 497.598 4.736 0 1 JJAF O=C(CSc1ncc(C(=O)NCCCc2ccccc2)c(=O)n1Cc1ccccc1)c1ccccc1 1857753691 XKVQUXUHHBPNCD-UHFFFAOYSA-N 497.620 4.629 0 1 JJAF C[C@@H]1[C@]2(O)CC[C@H]3[C@@]1(CC[C@@H]1[C@@]3(C)CC[C@]3(C)[C@@H]4C[C@@H](C)C(=O)[C@H](O)[C@@]4(C)CC[C@]13C)C(=O)O2 2356422663 QEIFWJNSWAONFY-GCZSRRJOSA-N 472.666 4.873 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C 2356800751 REKYPXVTLUHSRC-UGDXKBQMSA-N 474.726 4.937 0 1 JJAF CC(C)=CCCC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C(=O)O)c1O 2356819260 FARQMALPBGSNOJ-UHFFFAOYSA-N 454.475 4.666 0 1 JJAF C(=C/c1ccccc1)\CN1CCN([C@H](c2ccnc3ccccc23)c2nnnn2C2CCCC2)CC1 72139870 YEERBXAAVMKWAP-MSMCMOKRSA-N 479.632 4.757 0 3 JJAF Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccc(Cl)c(Cl)c3)OC[C@@H]2C(C)C)cc1 95566945 TUPXHAZMPRGPDE-CTNGQTDRSA-N 456.391 4.946 0 3 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)ccc1OC 767930 WSFOBPHZHVVMPU-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 773900 RLZSQMHYNDCZNZ-RBUKOAKNSA-N 489.341 4.952 0 1 JJAF N=C(N)SCCCn1c(-c2cc3ccccc3s2)c(C2=CC(=O)NC2=O)c2ccccc21 1541894 IREQISFDFPAXPP-UHFFFAOYSA-N 460.584 4.580 0 1 JJAF N=C(N)c1cccc(Cn2c(C(=O)N[C@@H](c3ccccc3)c3ccncc3)cc3ccccc32)c1 3831870 NTDHKQLMPDAVDU-MHZLTWQESA-N 459.553 4.888 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C 3978305 MUUQATOBEVXSBH-JKUBWLIVSA-N 482.573 4.561 0 1 JJAF biogenic,in-vitro COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4041917 QXEOBJUGNHBFTJ-XNMGPUDCSA-N 457.574 4.664 0 1 JJAF N=C(N)c1cccc(Cn2c(C(=O)NCCNc3cccc4ccccc34)cc3c(O)cccc32)c1 13474308 KKPAJDHNRKNUIT-UHFFFAOYSA-N 477.568 4.674 0 1 JJAF CCCc1c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 26189283 ZIXBLFOQRRBLNG-MSLDTUSLSA-N 481.681 4.879 0 1 JJAF CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(N3CCCC[C@H]3CCO)nc21 26403798 DLVFFPAMXHQHMG-KRWDZBQOSA-N 462.520 4.779 0 1 JJAF COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27735566 JBHGXSAXTIYUJY-NHCUHLMSSA-N 483.417 4.675 0 1 JJAF COc1cc(C2=N[C@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)ccn1 38211693 XJEJCCXXTNIOJF-HSZRJFAPSA-N 490.926 4.763 0 1 JJAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)O 40918203 OKFKMKHSDAABJS-HSZRJFAPSA-N 463.496 4.906 0 1 JJAF CCOC(=O)N1CCC(NC(=O)[C@@H](CCSC)Nc2nc(-c3ccc(C)c(C)c3)cs2)CC1 82194546 FXBBDGMXQSYFSE-HXUWFJFHSA-N 490.695 4.698 0 1 JJAF Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)CN1CCCC1)c1cccc(F)c1 95578547 UINCVEDSEWVFSU-SANMLTNESA-N 451.586 4.753 0 1 JJAF CCCC1(CCC)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 100361804 DWBYVCQMWSZSHP-IBGZPJMESA-N 475.611 4.813 0 1 JJAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(OCC(F)(F)F)cc2)nn1C 103197850 IZZWASIGJMUGSP-XSFVSMFZSA-N 476.451 4.768 0 1 JJAF O=C1OC[C@H](c2ccc(F)c(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116186273 CXZGGZUXXFAHRJ-LJQANCHMSA-N 475.871 4.672 0 1 JJAF COc1ccc(-c2oc3c(Br)cc(Br)cc3c(=O)c2O)cc1OC 138115064 IRCPESUJPQEXGC-UHFFFAOYSA-N 456.086 4.708 0 1 JJAF O[C@@H]1C[C@H](c2ccccc2)[C@@]2(c3ccc(Cl)cc3)Oc3cc(OCCN4CCCC4)ccc3[C@]12O 138583402 IYXXUYJWTYTGDM-HVQBEUSNSA-N 492.015 4.839 0 1 JJAF in-vivo CCCOc1cc(NC(=O)N2CC=C(c3ncc([C@H](O)CO)cc3Cl)CC2)ccc1C(F)(F)F 141055834 WUUFOMMSFOBJFK-LJQANCHMSA-N 499.917 4.890 0 1 JJAF C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNCC(C)=O 143042297 LAPPKGYTRPDHPM-UHFFFAOYSA-N 492.338 4.501 0 1 JJAF COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccc(Cl)cc5[nH]4)c3)c2C1=O 206066206 RHBXWCLCCHHUAQ-UHFFFAOYSA-N 460.921 4.738 0 1 JJAF CC(=O)N[C@H](c1nnc(CNC(=O)OC(C)(C)C)o1)c1nc2ccc(-c3ccccc3)cc2s1 206772088 JWJILLIBAVQMBD-HXUWFJFHSA-N 479.562 4.597 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nc(C)nc2cc(S(=O)(=O)Nc3nccs3)ccc12 215521342 UVIQDKQYCQZUFY-UHFFFAOYSA-N 480.493 4.890 0 1 JJAF O=C(Nc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc2cccnc12)C(F)(F)F 218915220 VYLNXXKBCVACCM-UHFFFAOYSA-N 463.359 4.555 0 1 JJAF COc1ccc(-c2c(-c3ccccc3)cnn(C[C@H]3CCc4c(cccc4OCC(=O)O)C3)c2=O)cc1 299859645 YEDMDQBBXZXOOE-FQEVSTJZSA-N 496.563 4.854 0 1 JJAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(C)cc2)S3)cc(OC)c1OC 473172841 ZAZAFXNISMZZAM-REWPJTCUSA-N 492.557 4.514 0 1 JJAF Cc1nc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc2cc1Br 586968122 JYRUTTCVXZKITD-STQMWFEESA-N 499.438 4.878 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc(COc3ccc(Cl)cc3Br)nc-2[nH]1 586976512 GDHBRRBECPJMNK-UHFFFAOYSA-N 460.719 4.617 0 1 JJAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(Cl)ncc(I)c2[nH]1 587147692 QKSRUHMXFQDHDY-UHFFFAOYSA-N 471.636 4.562 0 1 JJAF CN(C)CCOc1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587221946 XCNNUVDLLQRXEM-JOCHJYFZSA-N 496.608 4.593 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCN(c3nccc(C(F)(F)F)n3)CC2)[C@H]1c1ccc(F)cc1 587330183 MYWMRWWGEHDWSL-FQEVSTJZSA-N 473.426 4.738 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)ccc1I)O2 587387527 UBYOTJUVOSPTHZ-HNNXBMFYSA-N 458.093 4.651 0 1 JJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CN(Cc3ccccc3)CCN1C(=O)OC(C)(C)C)CC2=O 587483559 CWRSOQOPRPWOFP-RDGATRHJSA-N 480.605 4.800 0 1 JJAF Cc1ccc(CSc2nnc(SCC(=O)n3ncc4ccc(Cl)cc4c3=O)s2)cc1 587654187 POHVMZGDJYWOEZ-UHFFFAOYSA-N 475.020 4.935 0 1 JJAF O=C(c1nc(-c2ccc(Cl)cc2)no1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655782 QTFZPIFHWQCOJA-UHFFFAOYSA-N 464.815 4.734 0 1 JJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723168 WJBXRVGAKRODFX-APBUJDDRSA-N 489.154 4.831 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733315 LGGNXMSMXIMPHB-AMXDTQDGSA-N 477.305 4.718 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(N)c2)(c2ccc3c(c2)OCCO3)N1 587747703 RGNDGCLMKDLRLY-BSEYFRJRSA-N 469.354 4.768 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCCc3ccc(OC)c(OC)c3)[nH]c2c1 587925400 OFFVIDMXNIQDKO-UHFFFAOYSA-N 481.574 4.565 0 1 JJAF COc1cccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1OCc1c(F)cccc1Cl 963487939 FOOJBHUPOLASDJ-CVDCTZTESA-N 471.912 4.769 0 1 JJAF O=C(Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1)c1cc(O)nc(O)n1 1772581701 GNULSBJFGLOMRZ-FMIVXFBMSA-N 465.469 4.979 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4ncc(-c5ccccn5)s4)cn3n2)c(-c2ccc(F)cc2)n1 1772646679 XPMFGJVVBNHJOG-UHFFFAOYSA-N 496.531 4.707 0 1 JJAF COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCc3ccc(Br)cc3)c2)cc1 1857566085 AMEVVUOGFXSWGW-UHFFFAOYSA-N 491.389 4.986 0 1 JJAF Cc1cc(N2CCN(C)CC2)nc(=NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)[nH]1 1857607294 OKLPIIUMXPUQOD-UHFFFAOYSA-N 492.002 4.655 0 1 JJAF Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@H]1CCC(=O)C1)c1cccs1 1857650480 RTVRJLHEAFSISM-ANZUNKEZSA-N 483.682 4.556 0 1 JJAF COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CC2)cc1 1857749734 HENRNMCHZQKIBC-AREMUKBSSA-N 482.584 4.757 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@]21C 2356491492 KGQKLKXNOJYTEQ-ACBNEUFFSA-N 456.579 4.949 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356550816 ZMRLIGKFEWIBJX-TXFFGZFCSA-N 488.709 4.645 0 1 JJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1=O 2356729263 RKPIZVKHHGLWAO-GISUTGOBSA-N 465.590 4.874 0 1 JJAF CC(C)[C@@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O 2356856007 RVPFAKQTPDHESL-MIFVHNCGSA-N 491.713 4.619 0 1 JJAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](Nc3ccc(C(=O)O)cc3)[C@H]2C)OCO4)cc(OC)c1OC 253869948 JHSXJMVGOLVTFP-XFOPFIHFSA-N 493.512 4.738 0 3 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2)c1OC 768822 CVIZLVPBLGTZAF-RCZVLFRGSA-N 464.949 4.808 0 1 JJAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]cc(CN(C)C)c4c3)c(Cl)c2)CC1 13862556 FLEDTAVZFHUYSW-WEVVVXLNSA-N 497.064 4.738 0 1 JJAF C=C(C)[C@@H]1CC[C@H](C)[C@@H]2[C@H](OC(=O)[C@@H]3C[C@]4(O)c5cccc(Cl)c5N(C)O[C@@H]4N3)CC(C)=C[C@H]21 14851107 AXDQHPDMDGJDBF-YGSXFSECSA-N 487.040 4.713 0 1 JJAF biogenic CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(CC(=O)C[C@H](O)CCC)cc(O)cc1O2 14883540 YMLNATSXXLKQEE-OAHLLOKOSA-N 486.517 4.516 0 1 JJAF biogenic COC(=O)c1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(C(=O)OC)cc3)c2)cc1 27724444 RDUDRLYXFONACX-UHFFFAOYSA-N 494.598 4.878 0 1 JJAF CCCN(C)CCN1C(=O)[C@@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734997 GFAFVTUFNWNKLJ-XZOQPEGZSA-N 477.026 4.802 0 1 JJAF CN(C)c1ccc(-c2cc(-c3cccc(I)c3)c3c(N)ncnc3n2)cc1 27991555 UQCYDPSJFXTQKS-UHFFFAOYSA-N 467.314 4.612 0 1 JJAF O=C(NC1=C[C@@H]2N=CC[C@@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 28523474 MEONWLWQWOSJIM-FNVGUGSDSA-N 464.629 4.851 0 1 JJAF CCOC(=O)NCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O 29205240 ROQLVSKPDIDJQQ-UHFFFAOYSA-N 474.344 4.833 0 1 JJAF COc1ccc([C@@H]2/C=C/CN(C(=O)C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 36388561 MFZZBTLOTUHUHA-AAHGLTIQSA-N 450.554 4.883 0 1 JJAF Cc1ccc(C(=O)NC(C)(C)C)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F 43063385 YNELBTNTUVNEMI-UHFFFAOYSA-N 465.504 4.583 0 1 JJAF CC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1 45188147 OPTVEJWIXRAOLU-UHFFFAOYSA-N 476.646 4.834 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCc2ccccn2)cc1 82179515 MPTWUOKADGOUNB-UHFFFAOYSA-N 496.546 4.711 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 88260899 FIPOKRAFDHENLG-OFNKIYASSA-N 469.478 4.855 0 1 JJAF Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1 95571687 GMGPXHZXUDDIDY-UHFFFAOYSA-N 499.372 4.757 0 1 JJAF Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)ccn1 95581339 CFJMEXRPRFWHPC-UHFFFAOYSA-N 495.920 4.707 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(Cl)c(F)cc2-c2ccnnc2)c(F)c1 95585441 VGAYOECGECSGKL-UHFFFAOYSA-N 481.893 4.520 0 1 JJAF CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95665579 MUAXAJFOTFKVOA-JOCHJYFZSA-N 493.007 4.731 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCn3nc(C4CCC(CNC(=O)c5ccco5)CC4)cc32)cc1 96910681 VPMYVVZBPQXSSW-UHFFFAOYSA-N 496.633 4.512 0 1 JJAF Cc1cccc(-c2[nH]c(CNc3ccc(Br)cc3)nc2-c2ccc3ncnn3c2)n1 113392991 LIQLMEMAXFUGAZ-UHFFFAOYSA-N 460.339 4.864 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCN(Cc2ccccc2)O1 114100332 SIQJUFKHNMYYFV-JOCHJYFZSA-N 458.986 4.692 0 1 JJAF CC(C)COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 117126982 ARUKGTYPSXREJT-MHZLTWQESA-N 470.529 4.617 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 119309226 KOYNICXFSFFIPU-MEZCUPPISA-N 452.591 4.589 0 1 JJAF in-man Nc1cc(Cl)cnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 139607328 ULEVDGNMHLEDTL-UHFFFAOYSA-N 460.847 4.983 0 1 JJAF O=C(Cn1ccc2c(Cl)cccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143641726 FMZNKJLBKZFFMM-UHFFFAOYSA-N 476.993 4.643 0 1 JJAF CN1Cc2cc(-c3ncc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O 145409857 ACEHDIHDHPOJNX-UHFFFAOYSA-N 498.536 4.537 0 1 JJAF O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)Nc1ccccc1F 169308716 BGDAJQBEOHHXLM-IYBDPMFKSA-N 482.537 4.966 0 1 JJAF CC1=N[C@@]2(N=C1N)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1CC21CCC(F)(F)CC1 169708603 HODYOYXOWRKLLU-HSZRJFAPSA-N 457.912 4.724 0 1 JJAF CS(=O)(=O)c1cc(Cl)ccc1COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 212169198 MODLCJSGJIKCQK-UHFFFAOYSA-N 461.946 4.768 0 1 JJAF NC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2Cl)CC1 216761484 VTSUXBCLYFIJIZ-UHFFFAOYSA-N 476.024 4.643 0 1 JJAF O=S(=O)(N[C@@H]1CCOC2(C1)c1ccccc1CCc1ccccc12)c1ccc(Cl)cc1 473136927 VEJXBRODFNYDHI-OAQYLSRUSA-N 453.991 4.840 0 1 JJAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)cc(Cl)c2[nH]1 587000789 VMQHFYZJUWZSAL-UHFFFAOYSA-N 485.563 4.709 0 1 JJAF N[C@@H](Cc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)O 587338889 SWRLMFKCOUJEHX-NSROOHRNSA-N 497.522 4.788 0 1 JJAF CC[C@@]1(c2ccc(OCC(=O)O)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345553 FUPUAHQJZACDMC-AHWVRZQESA-N 466.461 4.668 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc31)O2 587400076 PAVRAHCCUIGTAB-HHHXNRCGSA-N 464.562 4.990 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)(c1cc(Br)ccc1F)CC2=O 587466493 MCKOKGBOIUPTOK-NRFANRHFSA-N 451.288 4.670 0 1 JJAF COc1ccc(C(=O)CC[C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587598980 CPQIMIXWLAVPJM-SQHAQQRYSA-N 476.481 4.629 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CO)OC=C2OCc2ccccc2Cl)N1 587701231 WVAFTIIDAYJXMH-WHEQGISXSA-N 480.761 4.936 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587715527 IANIAQVNWCKHPD-SBKAZYGRSA-N 460.265 4.737 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1F 587717445 KYQLONNNAZUDAZ-GIGQVBGESA-N 477.346 4.642 0 1 JJAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587725904 SSKRJNODJZPGEH-JCQPUDPBSA-N 481.356 4.903 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)cccc2I)N1 587740057 VZXCFJZYOZOVNS-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587744898 DBWGBNLDAAMZDV-LKBUQDJMSA-N 459.400 4.658 0 1 JJAF O=S(=O)(c1ccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2c1)N1CCOCC1 587949405 FNLANWXVOUXESI-JLHYYAGUSA-N 461.543 4.547 0 1 JJAF CCOc1ccc([C@@H]2Oc3ccccc3[C@@]3(C2=O)c2c(ccc(OC)c2OC)C[C@@H](C)N3C)cc1 962635362 RLALQMJWCJREFY-GXSCFNLHSA-N 473.569 4.925 0 1 JJAF COC(=O)c1ccc(COc2ccc([C@]3(C)c4c(ccc(OC)c4OC)C[C@@H](C)N3C)cc2)o1 962640443 QTTFFXQCAQELQM-XGCWNURASA-N 465.546 4.802 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(CCCCO)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962684109 ZGFBBAUJNQQLGT-QHCPKHFHSA-N 451.485 4.799 0 1 JJAF Cc1ccc(F)cc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962926956 CISLSSLYZDRURQ-NEKDWFFYSA-N 481.612 4.602 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1OC[C@@]21C[C@H]1c1ccccc1F 963233613 PCYXFEQAXVUNTA-WIFYCXRXSA-N 466.512 4.783 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(CC(=O)C(=O)OCC)c1ccc(Br)cc1 963244372 WJRQRDRDAPBTCO-OSPHWJPCSA-N 458.396 4.872 0 1 JJAF CC(=O)CC[C@]1(c2ccc(C3OCCO3)s2)c2cccc(Br)c2CCN1C 963282874 ZJILRQVVTUWRPW-OAQYLSRUSA-N 450.398 4.657 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)Cn3ccnc3)c12 1772628086 DLWRGTFLSASHFE-MRXNPFEDSA-N 468.558 4.844 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NCc1ccncc1)CC3 1772646528 CFEUALDFOCJLII-NRFANRHFSA-N 452.583 4.702 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccncc1Cl 1772650174 WQDWQXOSIRLPCK-UHFFFAOYSA-N 455.002 4.648 0 1 JJAF C[C@H](OC(=O)N1C[C@H]2[C@H](CNC(=O)c3ccc4nc(O)oc4c3)[C@H]2C1)c1cc(Cl)cc(Cl)c1 1857749440 AYURWUHOPSEJRZ-ATEKPKPVSA-N 490.343 4.646 0 1 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccsc2)cc1 771050 ANWBJWPLDFSARH-ILBGXUMGSA-N 464.587 4.996 0 1 JJAF Cc1cccc(NC(=S)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 2492023 FMKCOEAWXURRIK-TZIWHRDSSA-N 453.608 4.574 0 1 JJAF COc1ccc(NC(=O)[C@@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1Cl 8594764 JDUDYHAXSWQFNP-GOSISDBHSA-N 490.995 4.949 0 1 JJAF O=C(O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 22926980 KHANBRBFKNNRSS-HXUWFJFHSA-N 490.444 4.684 0 1 JJAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCCCCc1cccs1)CC2 28014829 KTYPHBYMTSDFNR-UHFFFAOYSA-N 458.668 4.818 0 1 JJAF CN(C(=O)[C@@H](C(=O)Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1 28951646 TXGMXQHTEGUPQK-AREMUKBSSA-N 478.552 4.906 0 1 JJAF COc1cccc(-c2cc(C(=O)Nc3coc4c(C)c(OC(C)=O)ccc4c3=O)ccc2OC)c1 45339427 NJYNRLLIKSGHBL-UHFFFAOYSA-N 473.481 4.963 0 1 JJAF CC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1 64540241 BNUQRBLZFCEYSG-UHFFFAOYSA-N 463.607 4.759 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCOCCCC)co2)cc1 82074013 RSPXNKJQKYRXCD-UHFFFAOYSA-N 460.571 4.733 0 1 JJAF COc1cccc(CNc2nc(NCCc3ccc(O)cc3)nc3cc(OC)c(OC)cc23)c1 82125909 RCNJDDSAKOVNNK-UHFFFAOYSA-N 460.534 4.628 0 1 JJAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143672 YJFFWVMVRIAYOF-IAGOWNOFSA-N 468.598 4.642 0 1 JJAF COc1cc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82179110 MRBHPFKMPGSRHU-NRFANRHFSA-N 472.593 4.612 0 1 JJAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](C(C)C)N3)cc1 82206338 JJXBZTYFABSKAU-VWLOTQADSA-N 484.600 4.672 0 1 JJAF O=C(NC1CCCCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1 84633536 LKXNVTCBUFENNZ-UHFFFAOYSA-N 475.998 4.919 0 1 JJAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(C)cc2)cc1 84727420 NUQNDVCHQJZSMH-DEOSSOPVSA-N 486.963 4.688 0 1 JJAF O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc21 98084203 BGCGXQRFSBKKHI-UHFFFAOYSA-N 498.432 4.502 0 1 JJAF CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc1 103960521 CIAJNUVPGGGSMF-PDXHDDNESA-N 455.551 4.880 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cc5cc(Cl)ccc5[nH]4)c3)ncnc12 114346779 IQOPFIMNXFGCJR-UHFFFAOYSA-N 470.920 4.728 0 1 JJAF O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12 114600624 NJJMNKOVGYIOBG-UHFFFAOYSA-N 473.595 4.730 0 1 JJAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccn2)n1CCCN1CCOCC1 220768649 UCQVDMUUOIMXKD-UHFFFAOYSA-N 472.511 4.852 0 1 JJAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)C1 299885776 WAFCDADWXVRWFH-CMTIAEDTSA-N 487.987 4.836 0 1 JJAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)C1 299887653 ZEWDBWZENSCDNJ-DNRQZRRGSA-N 497.643 4.630 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(COc3ccc4c(CCCC)cc(=O)oc4c3)[nH]c2c1 586918647 PGAASMOQEXUTMC-UHFFFAOYSA-N 483.590 4.669 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1 587177654 SAAWKIUNTDOGEU-UHFFFAOYSA-N 471.945 4.818 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(F)c(Br)cc2[nH]1 587180035 CIWNTVUNYRTSGS-SSDOTTSWSA-N 463.092 4.904 0 1 JJAF Cc1c(Br)cc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1C 587185221 ZODXOYFHEOGECJ-AWEZNQCLSA-N 470.152 4.789 0 1 JJAF Cc1cncc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587237310 FZCYKJXKTOYNRG-UHFFFAOYSA-N 454.530 4.811 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C=C(N4CCOCC4)Oc4c(-c5ccccc5)cccc41)[C@@H](C2)C3=O 587441224 DSQFJCSESPIEHJ-MUAVYFROSA-N 467.521 4.571 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CN1CCC(C(F)(F)F)CC1)(c1c[nH]c(C=O)c1)CC2=O 587464763 XMEGWMAVDRAVKH-QHCPKHFHSA-N 464.484 4.620 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)c(F)c1)CC2=O 587466020 JACVXZKXZQPUJX-VWLOTQADSA-N 472.509 4.935 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(c1cccc(S(C)(=O)=O)c1)CC2=O 587467264 PXLJLWQDFIPHTK-RUZDIDTESA-N 454.519 4.796 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)cnn1[C@H]1CCCCO1)CC2=O 587473272 ZGJRNVCFRRDJBJ-QZTJIDSGSA-N 482.318 4.551 0 1 JJAF COc1c(O)cc2c(c1O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(c1ccc(O)cc1)=CO2 587534258 YIPNZDPDUDNLQC-MUUNZHRXSA-N 472.493 4.985 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)cc1O 587539395 IJXKWJQULSEIQJ-KNQAVFIVSA-N 457.276 4.962 0 1 JJAF 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CCOC(=O)N1CCC(NCc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 96174022 RJHRPQKLBLWGGM-UHFFFAOYSA-N 495.587 4.764 0 1 JJAF NC1(c2ccc(-c3nn4c(-c5ccc(S(N)(=O)=O)cc5)cnc4cc3-c3ccccc3)cc2)CCC1 114037410 UNKBPENPVJRYCT-UHFFFAOYSA-N 495.608 4.716 0 1 JJAF CN(C)C(=O)c1sc2ncnc(N3[C@H]4CC[C@H]3CC(NC3CCC3)C4)c2c1-c1ccccc1 146478789 CFCYAEPRPBOWCR-PMACEKPBSA-N 461.635 4.702 0 1 JJAF CC[C@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 168400510 CTBIJMZOVXFZMW-RXBISOJRSA-N 459.435 4.660 0 1 JJAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CN(C)CC3)ncc1Cl 169345215 UNVJKMKVJXWKNX-HNNXBMFYSA-N 450.974 4.568 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3OC(F)F)cc2)no1 169695780 RMOFAQKRCLUTJW-NHCUHLMSSA-N 483.471 4.535 0 1 JJAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccc(Cl)cc2)CC1 219334598 PXPWBFKFZJATIY-UHFFFAOYSA-N 467.936 4.577 0 1 JJAF CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1 261083598 CDCZUMXTSTZOHL-MEMLXQNLSA-N 471.561 4.904 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 299876533 FVZIVJJJKQBUJA-NTVXNNAISA-N 498.708 4.913 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(C)c(C)c2[nH]1 586939170 YJQHNCAWSISLBB-MRXNPFEDSA-N 468.442 4.715 0 1 JJAF Oc1c(Br)ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586985172 KZODBWNKIRPPQW-INIZCTEOSA-N 451.162 4.979 0 1 JJAF COc1c2c(c(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c3c1OCO3)CCN(C)C2 586987480 BPDHKBDCXOUSDE-UHFFFAOYSA-N 466.493 4.544 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5cc6c(s5)CCC6)nc4c3)cc2)CC1 587036723 KRSXKZPDYVEYRZ-UHFFFAOYSA-N 471.630 4.780 0 1 JJAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587044475 CWNGUNOJZIWVEG-UHFFFAOYSA-N 455.241 4.847 0 1 JJAF COC(=O)c1ccc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c2c1 587055480 DATNIPAFEXEMMT-UHFFFAOYSA-N 465.893 4.939 0 1 JJAF CCN1C(=O)C[C@@H](c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)[C@@H]1c1ccccc1Cl 587062064 RDRQCAQVJWDKAL-YJYMSZOUSA-N 476.758 4.843 0 1 JJAF CCOc1cc(/C=C/c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1OC(F)F 587130277 KKJSRFQFABZVHU-PKNBQFBNSA-N 453.449 4.793 0 1 JJAF C[C@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360140 LVUQAGNATSOWDF-AOYPEHQESA-N 482.529 4.716 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)cc1F 587568268 HDYQURNIFJXEAM-FXAWDEMLSA-N 462.214 4.839 0 1 JJAF O=C(COc1ccccc1Br)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656881 KJNASYOKYZKFAO-UHFFFAOYSA-N 453.267 4.684 0 1 JJAF COc1cc(OC)c(NC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1Cl 587656959 NUVUZGZXIPNLML-UHFFFAOYSA-N 453.857 4.953 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(CN(CC)CC)o3)c(=O)c3ccccc23)cc1OCC 587670400 WZSFXEXONQMJSG-UHFFFAOYSA-N 489.572 4.984 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587709433 MMVLVHHVUQRVJT-YBTHPKLGSA-N 484.291 4.716 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)Nc3ccccn3)cc2)N1 587741817 IQIPUEGUUDZJBA-LFVRLGFBSA-N 470.342 4.624 0 1 JJAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587761590 QECOEWNLFAIIIR-MALSIMBNSA-N 499.421 4.526 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587794259 GKDHAFGLYIQNLE-IQMFZBJNSA-N 462.359 4.505 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587829394 WMFHGRDCZFIZLE-ICSGCJEQSA-N 454.380 4.522 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587858817 UPZFIHQTKKGYMA-FVINQWEUSA-N 453.377 4.523 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1nc(C(F)(F)F)c(Br)c1C 587870778 INYDBUJFVXEPSR-UHFFFAOYSA-N 475.240 4.715 0 1 JJAF CC(C)=CCC(=O)[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 653745118 FRWOSWUBGLNXJU-IRIAOCASSA-N 484.677 4.987 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]1(c1ccc(C(=O)O)o1)c1cccnc1Cl 962375023 QLICOYWHWAEYBH-HSZRJFAPSA-N 453.951 4.776 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(Cl)s2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173349 LAVARKWZWLNTNW-ZMZPIMSZSA-N 482.307 4.869 0 1 JJAF CN(CC(F)(F)F)C1CCC2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963413497 IOGWRBAITFPJIK-ZRTADFRUSA-N 499.533 4.952 0 1 JJAF CCOC(=O)COc1ccc([C@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963903626 CCBATPJLHBOZSM-NLFFAJNJSA-N 483.561 4.663 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3cn4cccc(F)c4n3)nc(Cl)nc21 963927741 CYVFNFJBRIWQLH-HXUWFJFHSA-N 477.931 4.705 0 1 JJAF CC(=O)C[C@@]1(c2nccs2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929800 XLNGHMRMUCRICA-QHCPKHFHSA-N 482.997 4.508 0 1 JJAF Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N3CCC3)c12 1772615693 SALFKFJSNUQBFD-QGZVFWFLSA-N 497.596 4.714 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccc(N=c3[nH]ccn4c(-c5ccccc5N(C)C)cnc34)cc2)cc1 1857581522 ZLCVPIUOWQZKED-UHFFFAOYSA-N 498.612 4.737 0 1 JJAF C[C@H](CCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356344775 DSMPUNNKYCFRLT-VATCYAMDSA-N 475.582 4.800 0 1 JJAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c3c(cn(C)c2=O)[C@]2(O)CCC(=O)C[C@H]2O3)CC[C@H]1C 2356694768 HIEAPHJQEBHMLL-HHQVJQKGSA-N 471.638 4.962 0 1 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccccc1 61921706 GICYPWILOKSYSG-QHCPKHFHSA-N 467.654 4.794 0 3 JJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 772591 KPPLLYHNFPVXHJ-OYRHQHFDSA-N 464.949 4.680 0 1 JJAF Oc1c(N2CCOCC2)cc(-c2cc(N3CCOCC3)c(O)c3ccccc23)c2ccccc12 1643623 HSMSIXLBEUEYGC-UHFFFAOYSA-N 456.542 4.744 0 1 JJAF CC[C@H](C)N1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129320 IMEHFTTZTMJBMI-CFKWVFSZSA-N 489.616 4.794 0 1 JJAF biogenic CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4036516 UOWKGFRINRCBIL-VPUSJEBWSA-N 457.574 4.820 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055145 PLGDNTDTBLRGCN-TZIWHRDSSA-N 452.357 4.682 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C 13334044 QXKHBVSTPRHRQV-CMBOGFGBSA-N 466.574 4.522 0 1 JJAF biogenic,in-vitro CC[C@@H](c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)oc2ccccc2c1=O 13743230 UAAYYKMYQJYAMU-YJBOKZPZSA-N 466.534 4.892 0 1 JJAF CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2ccc(F)c(F)c2)C2CCC2)cc1 26639060 LIFVIRORXLNJLW-JOCHJYFZSA-N 459.537 4.747 0 1 JJAF CCN[C@@H](CO)Sc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O 28374302 SHGKIRHJLVSHML-MRXNPFEDSA-N 458.889 4.593 0 1 JJAF CCCc1c(OCCCCOc2ccc(-c3nnn[nH]3)cc2)ccc2c1nnn2CC(C)(C)C 28458842 SKAZIBNTPHMTSW-UHFFFAOYSA-N 463.586 4.848 0 1 JJAF O=C(Nc1nc([C@H](Cc2ccccc2)C(=O)O)cs1)c1cccc(COc2ccccc2)n1 28459620 VJRRUVJGDMRGHK-FQEVSTJZSA-N 459.527 4.780 0 1 JJAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4ccc(Cl)c(Cl)c4)cc[nH]c3=O)nc12 28703564 VGXIUZGPRFKVIU-HXUWFJFHSA-N 495.370 4.865 0 1 JJAF CCOC(=O)CCc1cn(C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c2ccccc12 28894965 NDWBXILDSLQAGJ-XMMPIXPASA-N 487.387 4.623 0 1 JJAF CN(CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 36324271 GUZKLWUGCGHFHH-DYXWJJEUSA-N 474.445 4.973 0 1 JJAF C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O 38471554 MLEARJUUBALWHW-NEBTWWGOSA-N 464.562 4.744 0 1 JJAF Cc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 40392585 WMKXZPYPHKWELT-UHFFFAOYSA-N 496.017 4.727 0 1 JJAF O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1C(F)(F)F 40762615 DKTQPKSCWKNVPJ-UHFFFAOYSA-N 455.230 4.990 0 1 JJAF COc1cc(-c2cnc([C@H](CCCCCC(C)=O)NC(=O)C3CCN(C)CC3)[nH]2)nc2ccccc12 40953781 YQGNJJPUHAADHG-QHCPKHFHSA-N 491.636 4.672 0 1 JJAF CC(C)N(C(C)C)S(=O)(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2cccc(C(F)(F)F)c2)cc1 45194257 BOHVSJKQHZFRPH-FDDCHVKYSA-N 486.600 4.767 0 1 JJAF O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@@H]1CN1CC[C@H](O)C1 45229972 TTZSQLGGZAEPDK-FTJBHMTQSA-N 480.612 4.958 0 1 JJAF COc1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1 53298782 FWYAALKXVUKXMB-UHFFFAOYSA-N 454.408 4.920 0 1 JJAF COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc([C@@H]2COCCO2)cc1 66251620 DIXJWGHJKMTNTA-SANMLTNESA-N 484.508 4.668 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCC(C)(C)N(C)C)co2)cc1 82073338 VTGMPIHEKFHSRJ-QHCPKHFHSA-N 485.625 4.789 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=S)NC)CC1(CCCCC1)O2 82180393 XOXCPMNDLWHFKF-OAQYLSRUSA-N 461.672 4.586 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198507 LXQPZTUZJUCWPC-KKUQBAQOSA-N 472.670 4.657 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82213325 SCEVFRGSTDKYLM-NQEWAIOSSA-N 492.660 4.675 0 1 JJAF Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O 88345826 DAHWSMJJHKOVRX-UHFFFAOYSA-N 492.514 4.581 0 1 JJAF CC(C)(C)n1nnnc1[C@H](Nc1ccc([C@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccc(F)cc1 96909904 POEXTABAHPVQBN-KCWPFWIISA-N 485.567 4.797 0 1 JJAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)Nc2ccccc2)c1OC 114778193 HOMXWYBOLCQCME-UHFFFAOYSA-N 475.328 4.849 0 1 JJAF CC(C)CN(Cc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)S(=O)(=O)Cc1ccccc1 169341941 QUOSAZADSIMULB-UHFFFAOYSA-N 471.644 4.745 0 1 JJAF COCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695462 AENGQZHQZJXESW-PKTZIBPZSA-N 463.555 4.896 0 1 JJAF CCOC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1 225877185 HOADJVFBJJGRBI-XMMPIXPASA-N 480.883 4.778 0 1 JJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC[C@H]3[C@@H](O)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@@H](O)CC[C@@H]12 238731149 AGTWEFWCYVDEIC-JHFRQDOTSA-N 450.704 4.915 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(c4ccc(C(F)(F)F)cc4)C[C@H]3C2)n1C 253951245 JKOYRFXVLZJKAP-PGRDOPGGSA-N 477.556 4.943 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)nc2c1 586915021 FPPCDKXJLHZYFX-XGICHPGQSA-N 484.936 4.818 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 586928498 DFBNGNSQWMITCC-UHFFFAOYSA-N 482.437 4.953 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2)cc1 586931628 ZYJNFVUXEXUZMY-UHFFFAOYSA-N 457.458 4.685 0 1 JJAF CC(C)CCOc1cc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2cc1Br 586950778 LZDKKKTZNWYIJR-UHFFFAOYSA-N 452.374 4.789 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cnc(C)c(Br)c4C)[nH]c3c2)cc1 586978932 CURLZPNGWUOCAV-UHFFFAOYSA-N 487.379 4.814 0 1 JJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@]1(CCN(C(=O)OCc2ccccc2)C1)C3 586987940 IHNPXFVGXVHYNN-LJAQVGFWSA-N 462.505 4.988 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3c(Br)cnc(Cl)c3[nH]2)cc1 587042218 KAMMRVLHBGBSNB-ZDUSSCGKSA-N 467.776 4.660 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(Br)cnc3[nH]2)CC1 587092768 XYLCUNUDCDBQJY-UHFFFAOYSA-N 479.297 4.526 0 1 JJAF Cc1cc(Br)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186883 YCJYIJNJBZHAJW-UHFFFAOYSA-N 453.081 4.553 0 1 JJAF C[C@@H](c1nc2ccc(S(C)(=O)=O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199788 ORHIZGIIUDDECF-INIZCTEOSA-N 475.570 4.908 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(O)CC4)[nH]c3c2)cc1 587236603 BCQVIRLDNPNODQ-UHFFFAOYSA-N 481.549 4.797 0 1 JJAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587340284 UTMKZDFWYGLFKA-ZGKAOHNKSA-N 460.505 4.819 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509438 CUNNRZRAEOXXGE-GDLZYMKVSA-N 469.537 4.976 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2[nH]nc(I)c2c1 587568280 HFYVGNYSUXGLCF-YLJYHZDGSA-N 484.249 4.576 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCNc3ccccc3)c(=O)c3ccccc23)c(O)c1 587666915 ICWNKNXISOFQLN-UHFFFAOYSA-N 456.546 4.758 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3cccc(C)c3)c(=O)c3ccccc23)c(O)c1 587667563 OSHMULBTEJVICX-UHFFFAOYSA-N 457.530 4.643 0 1 JJAF COC(=O)COc1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587680762 QFFKMWWCSZYBRP-GIGQVBGESA-N 487.163 4.526 0 1 JJAF CCOC(=O)CCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587795710 RIIREIWBZNBQNH-PEBXRYMYSA-N 450.348 4.718 0 1 JJAF Cc1c([C@@]2(C)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cnn1-c1cccc(Cl)c1 962622111 AZURSYCJLUCKIQ-FPOVZHCZSA-N 465.859 4.595 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccnc3cn[nH]c13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671262 CYNGNXVAKXKOHA-QFIPXVFZSA-N 482.462 4.782 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962767692 QCCNIEZVFYQVNB-NZQKXSOJSA-N 461.386 4.601 0 1 JJAF CC(C)c1nn(C)c2c1[C@@](c1ccc(CN3CCN(C)CC3)cc1)(c1ccc(F)c(Cl)c1)NCC2 962919155 KBILQLZCUHULJR-MUUNZHRXSA-N 496.074 4.521 0 1 JJAF COc1cccc2cc3c(nc12)[C@H](c1csc(N(C(C)=O)c2ccc(F)cc2F)n1)NCC3 963058783 QRBCFLNWFRDLPW-QHCPKHFHSA-N 466.513 4.898 0 1 JJAF CC(C)NS(=O)(=O)c1ccc(-c2ccc([C@H]3c4ccc(F)cc4C[C@@H]4CCCN43)o2)cc1 963115533 WYLWVTHDMAKTER-NBGIEHNGSA-N 454.567 4.882 0 1 JJAF O=C(O)c1cccc2c1CCN[C@@]2(c1ccc(C(F)(F)F)cc1)c1cccc(C2OCCO2)c1 963124400 QEAGKDJALFCFRV-VWLOTQADSA-N 469.459 4.887 0 1 JJAF Cc1nn(-c2ccc(F)cc2)cc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172731 CZHNORBEBGIAFX-RTBURBONSA-N 453.823 4.680 0 1 JJAF COc1cccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1OCc1ccc(Cl)cc1 963469876 LDUGUXYZKIIBMF-CVDCTZTESA-N 453.922 4.630 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1cc(C(F)(F)F)nn1C 963903704 DYXWNDADPZCCRV-QRQCRPRQSA-N 467.488 4.647 0 1 JJAF O=C(Nc1cncc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(Cl)cc1 1772589950 AZFLPXGKNFDPPZ-UHFFFAOYSA-N 455.002 4.648 0 1 JJAF COc1cccc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)c(F)c4)n[nH]c3c2)c1F 1772641942 JILYVQBGAUYZHM-UHFFFAOYSA-N 477.515 4.521 0 1 JJAF COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3)c2cc1OC 1857596638 ODTISNWBFDMUPT-UHFFFAOYSA-N 493.541 4.696 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SC3CCCC3)cc2)[C@H]1NC(C)=O 1857770374 KOEVHXVJUUAMGV-ISJGIBHGSA-N 474.667 4.673 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@H]3[C@@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@@H](O)C[C@@]5(C)[C@H]4C=C[C@]3(O)[C@H]2[C@@H]1C 2356412186 JXBQWUQZVYWFTP-IEJOOZDKSA-N 474.682 4.641 0 1 JJAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C 2356626233 PNTPDGTTXNRVPQ-MWIBZRSSSA-N 480.645 4.862 0 1 JJAF CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@H]3C(C)(C)[C@H](O)CC[C@]34C)[C@H]2C1 2356682191 OEBJXRRXJFMAOZ-GBVGVCSRSA-N 460.699 4.693 0 1 JJAF CC1(C)CCC[C@@]2(C)[C@@H]3CCC(=COS(=O)(=O)O)[C@@H](CCC4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]12 2356869176 XJAHYWMEEPSAKY-OGDAUXPFSA-N 482.639 4.930 0 1 JJAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 776088 SYEADENQGQYPIR-IIBYNOLFSA-N 463.544 4.777 0 1 JJAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492282 MNIGEURLAXXXJG-QHCPKHFHSA-N 450.579 4.799 0 1 JJAF COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)NCc1ccco1)C2=O 8681903 NRYFQQYZGCJVDW-LEWJYISDSA-N 461.392 4.918 0 1 JJAF CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)CC1 13827408 MHFNGMXQUXDWPA-UHFFFAOYSA-N 469.589 4.925 0 1 JJAF O[C@@H](COc1cccc2ccccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22934341 HCAARZRRSRHWTD-HHHXNRCGSA-N 452.598 4.987 0 1 JJAF O=P(O)(O)[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc12 26005796 FRQBPLBJSVAMMC-AHWVRZQESA-N 485.484 4.770 0 1 JJAF CC(C)Oc1cc(NC(=N)N)ccc1-c1ccc(-c2ccc(NC(=N)N)cc2OC(C)C)o1 26173853 VXMXHVCUCCVBJO-UHFFFAOYSA-N 450.543 4.799 0 1 JJAF CCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 26575164 GGLXOTJVDMBHJY-UHFFFAOYSA-N 497.640 4.532 0 1 JJAF O=C(NC(c1ccccc1)c1ccccc1)[C@@H](NC(=O)n1nnc2ccccc21)c1ccccc1 28117942 WNZKJIZOBYXRCX-SANMLTNESA-N 461.525 4.636 0 1 JJAF COc1ccc(N2Cc3c(F)c(F)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1 28819781 MNDDCKGNBGTVKC-UHFFFAOYSA-N 450.913 4.898 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCCC(C)C)s1 28827392 DIAWNMMXXFCLKG-BEFAXECRSA-N 466.598 4.584 0 1 JJAF COCCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951801 ZUURGOPVVCUCTB-UHFFFAOYSA-N 470.476 4.716 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 36190012 PCRWOHMPDVYVEE-GEMTWJNPSA-N 480.605 4.896 0 1 JJAF Nc1cc(Cl)cc(Cl)c1S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(F)(F)F 43195549 DCRMRSLJFCGKKG-OAHLLOKOSA-N 452.285 4.509 0 1 JJAF Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCCN1CCCC1 45210250 HMJHZMMIZJQXQZ-NRFANRHFSA-N 476.448 4.781 0 1 JJAF Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(CC(F)(F)F)c4)c(Cl)c3)c21 64498927 NDKSGMZPQSPVNP-UHFFFAOYSA-N 465.823 4.817 0 1 JJAF COc1cccc(CCNc2nc(NCc3cccc(OC)c3)c3cc(OC)c(OC)cc3n2)c1 82126218 IOBFOPAICHFULG-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCc3ccccc3)c2cc1OC 82126732 VZLCUMLJHJFMJO-UHFFFAOYSA-N 485.588 4.594 0 1 JJAF CC(C)CNc1ncnc2c1nc(-c1cccc(OC(F)(F)F)c1)n2CC[C@H]1CCCN1C 82177884 XEKOLFDCGWTTRF-QGZVFWFLSA-N 462.520 4.944 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82219235 VMJMTTDZRGGGHQ-CAOCKLPOSA-N 487.600 4.854 0 1 JJAF O=C(Nc1ccn2ccnc2n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 95558973 UZZAZLBUTUHPMD-UHFFFAOYSA-N 462.941 4.525 0 1 JJAF CC(=O)N1CCC[C@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1 95578207 SCGQWPKEVZPZBW-QHCPKHFHSA-N 497.603 4.635 0 1 JJAF CCc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1Oc1ccc(F)cc1-c1ccnn1C 95584601 NQOXBZZMQYOCPY-UHFFFAOYSA-N 476.530 4.977 0 1 JJAF CCc1ccccc1-c1ccc2c(n1)C(=O)N(c1ccc(OCCN3CCCC3)c(OC)c1)C2 95587333 JIGSGYVPOWHYGM-UHFFFAOYSA-N 457.574 4.955 0 1 JJAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1[C@@H](c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1 96270519 HCNMNAQGOGZNKN-SANMLTNESA-N 478.545 4.666 0 1 JJAF C=C(Br)C(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 96905877 ZBAJGQGLEVZJIT-YVLHZVERSA-N 461.312 4.909 0 1 JJAF COc1cc(C2=N[C@@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)ccn1 100085533 XJEJCCXXTNIOJF-QHCPKHFHSA-N 490.926 4.763 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 100705761 ANIKEAXNBTUSAQ-UHFFFAOYSA-N 484.537 4.733 0 1 JJAF CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc(Cl)c1O 104111987 UYKFKSDNNIVLPF-OACQNMCBSA-N 491.968 4.849 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccc2c1CCN2 114097917 CCJQUZRVYPMKLE-IBGZPJMESA-N 486.056 4.880 0 1 JJAF Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1 114602464 VHQMQGFUKJJJQZ-UHFFFAOYSA-N 458.027 4.896 0 1 JJAF CC(C)(C[C@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(F)c1 165416145 JNJSRSUVKCYZLN-HSZRJFAPSA-N 465.491 4.742 0 1 JJAF CC1=C[C@H]2[C@@H]3C(=O)N(NC(=S)Nc4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3[C@@H]1C[C@@H]2C(C)C 169305913 DNNHVBUQDMNFSK-NBZYUPRNSA-N 452.407 4.664 0 1 JJAF O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1 205630171 DBQYAZOONSYVRJ-DEOSSOPVSA-N 461.489 4.696 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1c(F)cccc1F 206793824 KTKWFCIULURSDI-HXUWFJFHSA-N 494.903 4.822 0 1 JJAF COc1cc(N=[N+]=[N-])c(I)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)[C@@H]1C 209738030 GIHUCRRFPFTSSY-DYVFJYSZSA-N 491.333 4.634 0 1 JJAF COC(=O)c1ccc(-c2cnc3ncn([C@H](C)c4c(F)cc5ncccc5c4F)c3n2)cc1F 222101138 MXEBEIURWAMTGV-GFCCVEGCSA-N 463.419 4.855 0 1 JJAF C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 255218078 HNOSJVWYGXOFRP-JDAMLVHSSA-N 490.725 4.795 0 1 JJAF CC(=O)[C@]1(C)CC[C@H]2[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C 255243725 NEMORAKKZOYJKL-PEJLRXGESA-N 460.699 4.979 0 1 JJAF CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 255259185 PHWJUBKSCJRPDC-WCDZQAOWSA-N 464.687 4.721 0 1 JJAF Cc1nn(C(C)C)c2c1[C@@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261101594 GKJNYZBASPYBEP-HXUWFJFHSA-N 452.921 4.974 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NC[C@@H](O)CC 299878087 IJDTUWMWPSZACF-GEWUYGHSSA-N 458.558 4.731 0 1 JJAF O=C(Nc1nc(Cc2nc3c(Br)cnc(Cl)c3[nH]2)cs1)c1cccs1 587019943 TYLXTNGWIBNVMQ-UHFFFAOYSA-N 454.762 4.735 0 1 JJAF CCOC(=O)c1cc(Br)c2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2c1 587121440 DMYSUNQWSCEEHF-UHFFFAOYSA-N 469.217 4.944 0 1 JJAF COc1ccc(NC(=O)COc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1Cl 587375696 NZSALFYKZTUBDS-QHCPKHFHSA-N 496.947 4.972 0 1 JJAF COP(=O)(C[C@]1(COc2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1)OC 587382916 UICOGTOKRVYVNC-HXUWFJFHSA-N 473.384 4.865 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581586 IDXKADDPZHBVAN-NKQQYQHASA-N 487.552 4.568 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(N2CCN(c3ccccc3)CC2)s1 587617788 KYXPQPRIRLZXJZ-OZXSUGGESA-N 485.565 4.878 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nn(C)c3ccc(Br)cc23)N1 587678877 DISOUOLKOCVIGU-YYSFKGJASA-N 453.153 4.861 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587771810 XUCKZXJTMKLOEW-WNSKOXEYSA-N 475.402 4.991 0 1 JJAF COCOc1ccccc1[C@]1(c2ccncc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587778226 LSFNCKJXBOFHRC-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)N1 587825364 HICMVODTUCEGCG-CYBMUJFWSA-N 484.321 4.811 0 1 JJAF O=C1Nc2cc(Cl)c(Cl)cc2[C@@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962638621 LTIABXUKTSKMJB-BVZFJXPGSA-N 450.369 4.936 0 1 JJAF NC(=O)N1CCc2sccc2[C@]12C(Oc1ccccc1)=C(C(F)(F)F)Oc1cc(O)ccc12 962721544 ZXLDOCBUIMLCRE-JOCHJYFZSA-N 474.460 4.879 0 1 JJAF COc1cccc([C@@]2(CCc3cc(F)c(F)c(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962920692 CNYLREJWDHZZOW-HHHXNRCGSA-N 468.519 4.836 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(C)c(C)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963140090 JBYVKOJIHUNOSR-KBMIEXCESA-N 488.606 4.593 0 1 JJAF Cc1cncc(Oc2cccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2)n1 963177106 JFNRRTYKRHQHOS-ICSRJNTNSA-N 463.843 4.938 0 1 JJAF CCOc1ccccc1[C@@]1(CCCC(=O)O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186362 UZYNXNXRWNGDKL-PGRDOPGGSA-N 485.886 4.855 0 1 JJAF O=C(O)CCN1C=C[C@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccc21 963830517 BREHDFOEVJGUPM-LJAQVGFWSA-N 465.553 4.945 0 1 JJAF Cc1nnc2n1-c1ccc(NC(=O)C3CCN(C)CC3)cc1[C@H](Nc1ccc(Cl)cc1)CC2 1857586584 XESALRIQHGZGJX-JOCHJYFZSA-N 465.001 4.609 0 1 JJAF O=C(NC1CCCCC1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857613634 AQMPQYWHWCALDI-UHFFFAOYSA-N 457.578 4.703 0 1 JJAF Cn1nc(C(=O)NCc2ccccc2OCC(F)(F)F)c(Br)c1-c1ccccc1 1857644785 IQLMMMGWBQPWOW-UHFFFAOYSA-N 468.273 4.721 0 1 JJAF CCC=CCCCCCCCCC[C@H](O)C[C@@H]1C[C@H](O)C[C@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1 2356430622 XHLDHGUHQGFPRV-MXWYISHJSA-N 450.616 4.721 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NC[C@H](O)CC 770390 IJDTUWMWPSZACF-JBBQQGGESA-N 458.558 4.731 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)cc(OC)c1 4052953 WTPOEPHWYCBDBM-UKILVPOCSA-N 482.939 4.947 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C 4213250 RJVRKSDXSQGREL-JHVJFLLYSA-N 468.436 4.538 0 1 JJAF COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](Nc3ccccc3)[C@H]3COC(=O)N32)cc(OC)c1O 13652054 LXTIEDNCGVOWBG-HFRGRHLUSA-N 471.513 4.968 0 1 JJAF C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1 14971884 RICDSBLCNIHBIZ-CYFREDJKSA-N 473.633 4.999 0 1 JJAF CCC(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@@H]1C)OCO3 15270695 DFSWEHCESAAJRE-MZFXBISCSA-N 458.507 4.636 0 1 JJAF biogenic CCC(=O)c1cc(OCCCC(C)(C)C(=O)OC)ccc1OCCCC(C)(C)C(=O)OC 25977530 QOPRDXVVBBTZGN-UHFFFAOYSA-N 450.572 4.996 0 1 JJAF Cc1cn2c(nc1=O)O[C@H]1C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 29399686 QGWFVDWBPROXTQ-CMTIAEDTSA-N 466.537 4.609 0 1 JJAF CCCCc1nc2ccc([C@H](C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 34014708 KDLNJNMOANMIEJ-SFHVURJKSA-N 480.572 4.688 0 1 JJAF O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 45201708 PPLKFSZLXIYFIY-NRFANRHFSA-N 451.368 4.592 0 1 JJAF CCCCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O 66111492 ZORNVYAPRFZAHP-OFNKIYASSA-N 456.373 4.960 0 1 JJAF COCCc1sc[n+](CCCc2ccc(CCC[n+]3csc(CCOC)c3C)cc2)c1C 95595486 QPVGOVKDPPCUHG-UHFFFAOYSA-N 474.736 4.645 0 1 JJAF O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CNc1nc(Cl)nc2ccccc12 95872187 LFGTVKUUTMAQBD-XQBPLPMBSA-N 478.980 4.712 0 1 JJAF COCCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)cc1 96923457 FTJMHVDMFLTUFL-RTWAWAEBSA-N 492.473 4.638 0 1 JJAF O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2[C@@H]1CCO 103265999 UIVPJNVREKKUEL-NRFANRHFSA-N 471.479 4.813 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccc2c1OCO2 114100685 VTYUTEAIYXEEOT-SFHVURJKSA-N 489.012 4.641 0 1 JJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CNCc3ccccc3)c2)cc1 117315919 MVJUDRJFPCOPOC-UHFFFAOYSA-N 460.603 4.795 0 1 JJAF O=C(C[C@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697197 VTFHJUTXAYAVPD-AKIFATBCSA-N 456.627 4.619 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc(-c3nnc(CO)o3)cc2Cl)CC1 205062512 MGKPIARSARPTFV-UHFFFAOYSA-N 479.846 4.617 0 1 JJAF COc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1 205876991 LHMZQINYUYSJHO-UHFFFAOYSA-N 459.974 4.654 0 1 JJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc2cc(N3CCCC3)ncc2[nH]1 217846773 RLZLXWRTPKQCCY-UHFFFAOYSA-N 462.557 4.645 0 1 JJAF CCNC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1 254093115 NIRLITQVKCCNQC-RQNOJGIXSA-N 487.648 5.142 0 1 JJAF CC1=CC[C@H](/C(C)=C\[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]3O)[C@@H]2C)O[C@@H]1C 255224186 KVOZEAQGUZJOOD-NDSQGPDHSA-N 487.681 4.610 0 1 JJAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C[C@H]2CCCO2)ccn1 299864755 MSQAJMDTOWUMOF-UZRURVBFSA-N 482.537 4.579 0 1 JJAF Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CCc2ccccc2)c1 299867877 QPZDOYCDYKNTMC-UHFFFAOYSA-N 495.052 4.890 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 299885759 VYWLUCHTNTXQGK-HNFJUSDZSA-N 478.633 4.939 0 1 JJAF CCOC(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586963479 JVXQNDYTIHNWAP-UHFFFAOYSA-N 469.954 4.524 0 1 JJAF COc1cc(-c2nc3ccc(O)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995215 GRQUWUUYIDOVRA-UHFFFAOYSA-N 468.307 4.724 0 1 JJAF Clc1nccnc1N1CCC(c2nc3c(Br)ccc(Br)c3[nH]2)CC1 587084435 AQWZMNQEVVFGNL-UHFFFAOYSA-N 471.584 4.915 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(Br)ccnc2[nH]1 587141783 WTHPLAZTUKXGFP-CQSZACIVSA-N 475.771 4.579 0 1 JJAF N[C@]1(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C[C@@H]1c1ccccc1F 587153873 AXFWLHWIRPNTDM-VGOFRKELSA-N 490.482 4.863 0 1 JJAF Nc1cc2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2cn1 587225493 XAIADAHGLQQWRX-SANMLTNESA-N 461.525 5.168 0 1 JJAF COc1cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)ccc1OCC(=O)NC(C)C 587225717 UVTXQOZVHOKHRZ-UHFFFAOYSA-N 452.736 4.558 0 1 JJAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339424 UAWASWWECKZLNH-RBJSKKJNSA-N 466.468 4.543 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4cc(C)c(C)cc4O[C@@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O 587455328 MIPVGVJTKNYGTO-DTHMXLAUSA-N 472.493 4.529 0 1 JJAF Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1 587658290 JZUMAYAGHZKLKV-UHFFFAOYSA-N 480.425 4.710 0 1 JJAF CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587759320 FUTAPYYNUCRJOH-GTAYFMOCSA-N 499.421 4.528 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)N2CCCCC2)N1 587764923 HKAXBWGBIBPONC-IQMFZBJNSA-N 461.375 4.603 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)N1 587841571 RFYNDIKVMCMVKC-GIPWTMENSA-N 466.328 4.719 0 1 JJAF COc1ccc(CCNC(=S)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1OC 587863092 CFBOWVXASTZKPV-UHFFFAOYSA-N 465.497 4.560 0 1 JJAF COc1cccc([C@]2(C[C@H]3CC[C@@H](C(=O)O)C3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962631143 JBSYWIUMEJFSQA-YWPUVDOUSA-N 453.579 4.723 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(OC)cc2C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962633108 SRMXCJOVAVDLGD-XHCCPWGMSA-N 455.595 4.874 0 1 JJAF Cc1cc([C@@]2(c3cccc(F)c3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)ccn1 962922264 IUVDUTPJZDQZSC-XTEPFMGCSA-N 470.500 4.918 0 1 JJAF COc1ccc([C@@H]2C[C@]3(N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c3ccccc3O2)cc1 963223569 BJXYCDRJNZBBLN-MPYJOUPCSA-N 452.510 4.610 0 1 JJAF COc1ccc(C2=COc3cc(O)c(OC)cc3[C@@]23NCCc2c(OC)ccc(Cl)c23)cc1 963256545 DNTUXTIVFQWIMX-AREMUKBSSA-N 465.933 4.894 0 1 JJAF CN1CCN(Cc2cccc([C@@]3(c4cc(Cl)cc(Cl)c4)NCCc4ccc(O)cc43)c2)CC1 963327873 AXHYDOWOZLFYKY-MHZLTWQESA-N 482.455 4.884 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]1CCCCC12OCCO2 963863358 USHZWYGXSZNALJ-TUNNFDKTSA-N 459.583 4.996 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnccn1 1772603660 GPDZHKOGLHALQL-AVRDEDQJSA-N 474.556 4.653 0 1 JJAF C[C@H](C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772603889 BNEOCSYNHOCRBU-GEQKSPFYSA-N 471.548 4.546 0 1 JJAF CCO[C@@H](Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12)C(F)(F)F 1772648180 RIOULVCMYYGLQB-IBGZPJMESA-N 469.489 4.740 0 1 JJAF CSc1cccc(N2C(=O)CN(c3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2CCCC2)c1 1772650818 HACRBBOQNZFVRX-NRFANRHFSA-N 477.552 4.708 0 1 JJAF COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c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c1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 2356598247 KDVYEAVKWMGOPV-CMJOXMDJSA-N 460.523 4.834 0 1 JJAF CC1(C)C[C@@H](N(CCc2ccccc2F)C(=O)COc2ccccc2)c2cc(C(N)=O)ccc2O1 758641 QUHHKQSEHDHXCN-XMMPIXPASA-N 476.548 4.677 0 1 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)c1OC 767470 HMBDWVYDCWKNHJ-RCZVLFRGSA-N 482.939 4.947 0 1 JJAF COc1cc(CCC[C@@H]2SC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C 3825496 VSQBRHCOFQIKSC-NRFANRHFSA-N 452.532 4.912 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4076414 XCIGEFHIGQJKHB-APTRMMRNSA-N 487.358 4.944 0 1 JJAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1 13823492 QLNUIKIYAAUUBG-UHFFFAOYSA-N 475.536 4.580 0 1 JJAF COc1ccc([C@@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@@H](O)C[C@@H](O)CC(=O)O)cc1 13824674 IEMSSGCNYIGNPI-QSEAXJEQSA-N 482.548 4.597 0 1 JJAF CCCCc1nn(-c2ccc(C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832639 CNWVGLWMJZIYMP-UHFFFAOYSA-N 465.561 4.580 0 1 JJAF O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 20134612 JPPUZTAKOLVCCO-PKTZIBPZSA-N 454.555 4.865 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(N)cccc3Cl)c3ccccc32)CC1 34801075 GPZGUIZYGOLWTO-UHFFFAOYSA-N 495.414 4.698 0 1 JJAF CC(=O)O[C@H](C)OC(=O)NC(=N)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1 36519557 NKYIGJKBWYANSB-HNNXBMFYSA-N 473.485 4.874 0 1 JJAF O=C(O)COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1 40975729 VYBUHQYVWDDFDD-OFVILXPXSA-N 467.949 4.776 0 1 JJAF O=C(c1ccc2ccccc2c1)N1CCC[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 45261612 JSQBFFDQKUJAHX-FQEVSTJZSA-N 462.557 4.933 0 1 JJAF CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4cc(F)c(C(F)(F)F)c(F)c4)cs3)c2C1=O 49054791 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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2cccc(O)c2)C1 34872896 OGDKFVQZFIMTCJ-SANMLTNESA-N 458.602 4.876 0 1 JJAF CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(C(F)(F)F)cc5)cc4=O)ccc23)C1 64573300 YUDSZRPQLYTMFK-UHFFFAOYSA-N 467.491 4.915 0 1 JJAF COc1cc(Cl)c(-c2c(C)nn3c(NC[C@@H](C)NC4CCOCC4)cc(C)nc23)c(Cl)c1 71405049 LFQHATSISOZURQ-CQSZACIVSA-N 478.424 4.898 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCc3ccco3)co2)cc1 82088083 BMRWZFXVQIWVFC-QHCPKHFHSA-N 465.550 4.815 0 1 JJAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCc3ccccc3)c2cc1OC 82125632 MUJCGQMCGCCHTQ-HXUWFJFHSA-N 464.566 4.570 0 1 JJAF COc1ccccc1CNc1nc(N2CCc3ccccc3C2)nc2cc(OC)c(OC)cc12 82125859 VDNRADLGHPABLI-UHFFFAOYSA-N 456.546 4.830 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCCCC1)O2 82181258 AZLNFEDKYFAINU-XMMPIXPASA-N 483.653 4.604 0 1 JJAF O=C(NCc1ccccc1)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181833 ROQXJBAQRALOPH-VWLOTQADSA-N 475.633 4.745 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198508 LXQPZTUZJUCWPC-NXCFDTQHSA-N 472.670 4.657 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCc1ccccc1F 82213724 PQZOJIBAMCKZNO-LPPFNLCHSA-N 480.624 4.934 0 1 JJAF COCCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1 84586586 OQEUJIZMSWVJQA-BJMVGYQFSA-N 480.996 4.611 0 1 JJAF Cn1c2c(c3cc(S(=O)(=O)c4cc(C(F)(F)F)c5[nH]ccc5c4)ccc31)[C@H]1CC[C@@H](C2)N1 96175271 YAECVNZVMYLQPZ-SCLBCKFNSA-N 459.493 4.860 0 1 JJAF Cc1cccc(C)c1C(=O)N1[C@H]2CC[C@@H]1C[C@@H](N1CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C1)C2 101228203 HLJVPZZJNNJNAJ-JUDWXZBOSA-N 485.672 4.952 0 1 JJAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2=O)cc1)c1ccccc1 101235092 GOKDKIASNQUVBS-QPLCGJKRSA-N 467.525 4.528 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 169689252 UMAQAKLJAZMSSR-GOTSBHOMSA-N 456.454 4.833 0 1 JJAF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl 169729858 FIRZGGSSIZRSGF-WOJBJXKFSA-N 465.333 4.986 0 1 JJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CCC[C@H](Oc5cccc(F)c5)C4)ncc23)ccn1 219772277 WNLPPZIAUDXPQQ-ICSRJNTNSA-N 460.513 4.979 0 1 JJAF c1cc2cc(-c3ccc(-c4ccc5nc(C6=NCCCN6)cn5c4)cc3)[nH]c2cc1C1=NCCCN1 221495029 WIPWCRRTLCTQAY-UHFFFAOYSA-N 473.584 4.629 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(OCC)cc2)[C@]12C(=O)Nc1ccc(F)cc12 221605949 NLYGFTSQOACIJM-DXBVXKBHSA-N 476.504 4.539 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5C5=CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 238734259 RRKMTTQICCWOES-IWFIGYFDSA-N 454.607 4.525 0 1 JJAF CCc1nn(Cc2ccc(C(=O)N[C@@H]3CC[C@H]4CCCC[C@H]4C3)cc2)c(CC)c1CC(=O)O 261079101 BJCCZURFAHJJJW-BAGYTPMASA-N 451.611 4.772 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C1 299886561 XJPDYVIQRNXQRH-HRGDABNKSA-N 456.627 4.887 0 1 JJAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cccc(F)c3[nH]2)CC1 586925047 BVIXSEFIJSXBFK-UHFFFAOYSA-N 459.543 4.542 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(F)cnc(Br)c4[nH]3)c2)cc1 586930377 CHNYJULEMBWXGN-UHFFFAOYSA-N 475.343 4.660 0 1 JJAF COC(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)c(F)c3)[nH]c2c1OC 587144391 UXSCROGCHLACEK-UHFFFAOYSA-N 450.422 4.538 0 1 JJAF CC[C@@H](c1nc2cc(Br)cc(F)c2[nH]1)n1cc(I)c(C)n1 587184534 AVABDXCYKIPXDY-LBPRGKRZSA-N 463.092 4.573 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587332415 GEUKJGNURRCLER-SQHAQQRYSA-N 477.488 4.854 0 1 JJAF Nc1ccc(O)c2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587340692 WMWPMXLSJYMUNZ-RBJSKKJNSA-N 467.452 4.666 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCO4)(c1c(N)sc4c1CCCC4)[C@@H](C2)C3=O 587450020 CWGOEVQSYLGAIB-QLXKLKPCSA-N 461.539 4.638 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1cccs1)([C@H](C)N1CCC(C(=O)OCC)CC1)CC2=O 587495533 RTXADTHPYJNNDQ-MRDQGFSESA-N 471.619 4.931 0 1 JJAF CCOC(=O)c1c(-c2ccc(Cl)c(Br)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587648832 MGFFZKHUBPJZOF-UHFFFAOYSA-N 456.745 4.831 0 1 JJAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587761913 QWPVMZVQTWPKSS-YOEYROIRSA-N 455.368 4.511 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C)N2 587860873 HNWOQNMKOYBSEQ-BMIGLBTASA-N 473.377 4.770 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@]2(CCCc3cc(I)ccc32)N1)C(F)(F)F 962766703 OUALZZLJNIBQOB-MJGOQNOKSA-N 471.260 4.517 0 1 JJAF Cc1ccc(C)c2c1NC(=O)[C@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023248 SLDXHVLIGDOYOZ-RBTNQOKQSA-N 499.954 4.786 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)COC1(C)C 963200058 XINPMSLVEKWHAI-VWKPWSFCSA-N 492.922 4.545 0 1 JJAF Cc1nc2cc(C(=O)Nc3cccc(CN4CCC(C(=O)NC(C)(C)C)CC4)c3)ccc2s1 1772608926 ABSPWPFIBZUQNZ-UHFFFAOYSA-N 464.635 4.984 0 1 JJAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)[C@@H](N(C)C)C1 1772613383 PTVLTDYMVNDTHD-DGPALRBDSA-N 472.652 4.990 0 1 JJAF CCOc1ccc(Cl)cc1NC(=O)[C@@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(CC)CC 1857587431 HMLRUAWKZYOGKG-PMACEKPBSA-N 450.988 4.545 0 1 JJAF C[C@H](NC(=O)c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1 1857610159 JAILTOMCQWUDQX-NSHDSACASA-N 486.372 4.553 0 1 JJAF COc1ccc([C@@H](CC(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)cc1 1857647448 CJGMUGCAQBRQJI-HSZRJFAPSA-N 461.562 4.935 0 1 JJAF Cc1ccc(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2cc(C)cc(C)c2)cc1 1857753987 HAIANVFPDPKFTL-UHFFFAOYSA-N 465.600 4.929 0 1 JJAF C=CC(C)=CC[C@]1(C)[C@H](C)[C@H](OC(=O)CCC)C[C@]23C(=C[C@H](OC)C[C@@H]12)C(=O)O[C@@H]3OC(C)=O 2356534296 JSWBVYDAGNPQEZ-NWZJEDBUSA-N 474.594 4.661 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(O)C5=CC[C@@]43C)[C@H]2C1 2356695785 WYJAKKNMIDWZKG-KUIOFKGJSA-N 472.666 4.849 0 1 JJAF CCCCC[C@H]1CN(Cc2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1 15935271 MUMLFVVYXASWEY-WIOPSUGQSA-N 452.595 4.565 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCCCC1)O2 776734 OYQRIOPZVCEORV-NOZRDPDXSA-N 464.606 4.763 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OCC)cc1 4052389 RPDFUOQEKXOPDJ-BDYUSTAISA-N 458.558 4.935 0 1 JJAF COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1 13025776 QPVXGDQEVHBJSA-XMMPIXPASA-N 466.509 4.883 0 1 JJAF Nc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 13761665 CDWYOPDREJTKQH-XMMPIXPASA-N 494.613 4.929 0 1 JJAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2[S@](=O)C[C@@H]2CCCC[C@H]21 13820109 BGTNIJGURDOMQB-IIXBHKKHSA-N 497.680 4.513 0 1 JJAF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@@]24C)O3)cc1 14856139 XKDGQMPLQPRTCS-OAHAWELDSA-N 452.547 4.546 0 1 JJAF biogenic COc1ccc(NCC2CCCCC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 28522522 FACXCSYTDSUMIQ-UHFFFAOYSA-N 479.621 4.811 0 1 JJAF COc1ccc(Cc2cc(C3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)nc(N)n2)cc1 28759845 PPHOGMAQRGSATJ-UHFFFAOYSA-N 485.415 4.914 0 1 JJAF NCCCOc1cc(N2CCCC2)ccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cn1 28825288 BYUUNALZIKFJKA-UHFFFAOYSA-N 493.995 4.567 0 1 JJAF CC[C@@H](CN1CCN(c2ccccc2OC)CC1)Nc1nc(C(F)(F)F)nc2ccccc12 29127124 HQSTUFQPVLSVBX-KRWDZBQOSA-N 459.516 4.670 0 1 JJAF COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 68205919 DHCFQUMNNPDWHH-NILGRDHESA-N 484.478 4.753 0 1 JJAF COc1ccccc1CCNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 82126213 SFWZYXKQTIHEJZ-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82143115 HLQYYBIRSZWJHQ-UHFFFAOYSA-N 456.502 4.740 0 1 JJAF CCCCCc1nc(-c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccccc2F)oc1C 82175631 ATMZWAFIUWWFQG-UHFFFAOYSA-N 451.546 4.647 0 1 JJAF O=C1CCCN1CCCn1c(C2CCCCC2)nc2c(NCCc3cccc(F)c3)ncnc21 82179595 CBIXJGBKGYGMAG-UHFFFAOYSA-N 464.589 4.680 0 1 JJAF O=C(O)CCc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1 84602220 SYBONVBDFTYUQP-UHFFFAOYSA-N 471.623 4.814 0 1 JJAF O=C(O)COc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12 84616329 AXMIILQUXGEXAG-UHFFFAOYSA-N 488.927 4.555 0 1 JJAF Cc1ccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4cccc(F)c4)ncc3C)c[nH]2)cc1F 89469277 ZLLCJUUKRFYSTF-JOCHJYFZSA-N 463.488 4.574 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(Cl)cc1)N1CCCCC1 100705832 ROUQEYHXFSGDLC-UHFFFAOYSA-N 452.967 4.989 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)cc1C 105223384 ADSDCBHXTFTPOO-BGYRXZFFSA-N 461.610 4.999 0 1 JJAF N#Cc1cccc(NC(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)c1 118239253 MOZJCFCPMONZAG-HXUWFJFHSA-N 459.460 4.865 0 1 JJAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl 145571081 VRNDXKXJUGXSQA-UHFFFAOYSA-N 463.365 4.872 0 1 JJAF CCn1c2ccccc2c2cc(-c3nc4cc(-c5noc(=O)[nH]5)ccc4n3CCOC)ccc21 145956372 LBFSKTSINNFQOD-UHFFFAOYSA-N 453.502 4.821 0 1 JJAF Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)NN3C(=O)CSC34CCCCC4)nc12 169307149 YNNBSGHYKHBIBI-UHFFFAOYSA-N 498.612 4.672 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695533 RDANHEFVCJWVTR-BJKOFHAPSA-N 492.597 4.724 0 1 JJAF NC[C@H](c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206943362 NEIPIANQJOZZOB-HXUWFJFHSA-N 459.491 4.843 0 1 JJAF CCNc1nc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)n1 220481538 RXSOMFNCTBYYMX-UHFFFAOYSA-N 485.510 4.992 0 1 JJAF C[C@@H]1C[C@H]2O[C@@H]2C=CC=C/C(=N/OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 253651947 SOTKCMFUVJQYGH-IADUNPRVSA-N 469.921 4.695 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255261848 QYGPFTLXAZGSEF-TVTLTDDVSA-N 492.741 4.827 0 1 JJAF COC(=O)[C@H](C[C@@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)c1ccc(OC)cc1 587444232 STCOFNJFQIBWSI-CWHUZLPRSA-N 488.536 4.702 0 1 JJAF C[C@]1(c2cc3c(cc2Br)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538911 CGCPSMYXGXXEJR-NZQKXSOJSA-N 469.287 4.803 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2[nH]nc(I)c2c1 587568278 HFYVGNYSUXGLCF-XLIONFOSSA-N 484.249 4.576 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccccc1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616888 NLRHTSYSCNXOQC-WOEHHYBBSA-N 480.472 4.961 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ncnc2NCc2ccccc2)N1 587705671 NRKRGSYYOKUBFW-BLVKFPJESA-N 461.766 5.267 0 1 JJAF COC(=O)[C@]1(c2c(Cl)ccc(F)c2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587720245 NBGBTGQBLCVKHM-CVJBHZAOSA-N 465.121 4.985 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3cc(-n4cccn4)ncn3)cc2)N1 587759439 KXKKGLMATGSQRA-PSLXWICFSA-N 480.341 4.980 0 1 JJAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587765685 DKRFYMFLRYGXPP-HBAYXTBCSA-N 499.421 4.670 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(CC(=O)O)cc12 587827287 KHTJWQCPNYPSNB-CANCMXDXSA-N 480.333 4.586 0 1 JJAF COC(=O)[C@]1(CC(=O)c2cc3ccccc3o2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587828473 NOSPDDCEMFORGX-AMXDTQDGSA-N 460.299 4.510 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(CC(=O)O)ccc12 587828804 PWXMWMFECSPKCE-SHZVTRLKSA-N 480.333 4.586 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)n1cc(Br)c(C)n1 587861402 OUAXHMUVADGWGF-NSHDSACASA-N 457.250 4.746 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(C)c(F)cc3[nH]2)cc1 587953831 UCASJPQMYMAFIG-GOTSBHOMSA-N 490.487 4.836 0 1 JJAF CN(C)C12C[C@@H](c3ccccc3)C(CN(C(=O)CCN3CCCCC3)C1)[C@H](c1ccccc1)C2 653890344 ZMSRVGJRVURMFL-BTZLZSRBSA-N 459.678 4.983 0 1 JJAF COc1cc(Br)cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1 962926734 UQBWYXOVMAODSG-FCHUYYIVSA-N 470.319 4.644 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc3c(c2)CCCC3)c2ccsc2CCN1Cc1cccnc1 963019856 YUAPPDXOPCKXBN-MHZLTWQESA-N 460.599 4.722 0 1 JJAF Cc1cccc([C@@]2(c3ccccc3CN3CCC4(CC3)OCCO4)NCCc3c(C)ccnc32)c1C 963067851 ARFYBECXMDHULE-HKBQPEDESA-N 483.656 4.783 0 1 JJAF CCOC(=O)c1ccc([C@@]2(c3ccc(Br)cc3)NCCc3c(C)ccnc32)cc1 963089116 QDMATXBUJDVGPF-DEOSSOPVSA-N 451.364 4.767 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@@]2(c3cc(F)ccc3F)NCCc3c(C(=O)O)cccc32)CC1 963127928 YTLGCAMMULMDQO-AREMUKBSSA-N 472.532 4.699 0 1 JJAF CCCNc1nc(C)c([C@@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)s1 963143129 RFJPSOYBQHFRRE-AREMUKBSSA-N 480.634 4.835 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](CCc2ccc(Br)cc2)(C2CC2)N1 963233742 QADFVMNTKOUFES-VWNXMTODSA-N 451.364 4.834 0 1 JJAF Cc1c(O)ccc2c1[C@H](c1c(-c3ccc(Br)cc3)nc3sccn13)N[C@H](C(=O)O)C2 963505361 ABSQAXJXMOBTTH-HNAYVOBHSA-N 484.375 4.528 0 1 JJAF CCO[C@@H]1CCOC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)CC2)C1 1772638053 QQVGFYXCXINILE-AREMUKBSSA-N 467.606 4.833 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(Cl)c5)c34)C2)cc1 1857569257 LCQOEVFUQXNYGY-UHFFFAOYSA-N 487.006 4.844 0 1 JJAF CSCO[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1[C@@H]1O[C@H](c2ccccc2)OC[C@H]1OCSC 2178319908 JIEAPURBGPOZJN-TZNXUKFXSA-N 478.632 4.626 0 1 JJAF COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(O)nc2cc1OC 8663873 VIEGMAUCXWHBOZ-DEOSSOPVSA-N 480.613 4.803 0 3 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cc(OC)ccc2OC)c1 767518 DDHZMUYDJKMREY-BDYUSTAISA-N 474.557 4.553 0 1 JJAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1F 775072 XMSFOLCDHHESJI-LBPRGKRZSA-N 451.267 4.550 0 1 JJAF CC(C)(O)c1ccc([C@@H](CC2=CCC(=O)N=C2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 26493830 FHOUGFYGTBEGKS-IBGZPJMESA-N 456.489 4.901 0 1 JJAF Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN(S(=O)(=O)Cc6ccccc6)CC5)(C4)C2)C3)cc1 28896374 KQHAAMXMUMNEIW-UXRGOTNFSA-N 492.685 4.507 0 1 JJAF O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 40424564 LOCONFNPDMGOBD-XNFLFYSQSA-N 461.602 4.644 0 1 JJAF CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CC[C@](C)(O)CCCC2=CCN(CC(=O)O)C2=O)OC1=O 49073161 WYYBBHDVIXUYQA-OSZPRZPPSA-N 489.609 4.567 0 1 JJAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cn(C)c4ccccc34)c(C)c12 72178450 ZWFCCNCTYHQBLD-UHFFFAOYSA-N 478.556 4.705 0 1 JJAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 73162712 DAKGBQHJIABEQG-VWLOTQADSA-N 497.010 4.857 0 1 JJAF CCCCn1c(C)c(C(=O)CC)c(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)c1C 73334212 VJSYOPVHOTZUGA-UHFFFAOYSA-N 473.061 4.703 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OC)co2)cc1 82074577 YGCSFHDFUIWANJ-XMMPIXPASA-N 480.561 4.789 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NCCC(C)(C)C)c2cc1OC 82128895 DQNGBSINZDNQGB-UHFFFAOYSA-N 467.589 4.961 0 1 JJAF CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(CC(C)C)c(N)n3)nn2)cc1 95589917 JOXOBFQCTOYEKM-UHFFFAOYSA-N 493.700 4.831 0 1 JJAF COC(=O)C(C[C@]1(C)C[C@H]2CC[C@H]1C[C@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 101135360 MYSGDFWHXRUYHX-RUVYJUSOSA-N 451.648 4.750 0 1 JJAF CC[C@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(OCC(C)(C)C(=O)O)nc3)cc2O1 145987803 LTZNOFGRHIPDCT-FQEVSTJZSA-N 476.533 4.843 0 1 JJAF CS(=O)(=O)c1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)sc3ncccc23)cc1 147189494 STHLZJCFAODNKJ-UHFFFAOYSA-N 463.989 4.853 0 1 JJAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(C)C)c(OC)cc2[C@H](c2ccccc2)N1 147767715 QVRYOJSLBSZFAK-IZZNHLLZSA-N 458.668 4.999 0 1 JJAF Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc(C(F)(F)F)n1 169704704 UHMJZGPCYMFXHA-UHFFFAOYSA-N 495.387 4.743 0 1 JJAF N[C@@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1 169706506 PAWYOAJXAZJAQU-HUUCEWRRSA-N 453.534 4.554 0 1 JJAF COc1cc(-n2c(O)cn(-c3ccc(Oc4ccccc4)cc3)c2=O)ccc1OCCN1CCCC1 169719957 MAAPRLHOAMCANL-UHFFFAOYSA-N 487.556 4.609 0 1 JJAF Cc1ccc(-n2nc(C3CCN(C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)c(Cl)c1 204758360 IWRODGWKJCMFGI-UHFFFAOYSA-N 478.000 4.717 0 1 JJAF O=C(N[C@H]1CCCCN(CCc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205041716 BSSZDJAZZANLHZ-FQEVSTJZSA-N 475.543 4.730 0 1 JJAF Cc1cc(C)cc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@@H](C)C[C@@H](C)C4)CC3)c(C)o2)c1 205106430 KPOWFAUTTJGIKQ-ZRZAMGCNSA-N 480.697 4.963 0 1 JJAF CCc1nn(CCO)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3onc(C)c3c1)C2=O 220179364 HXVTYKVZGFHITR-OAQYLSRUSA-N 450.926 4.599 0 1 JJAF COc1ncc(C(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225114947 FPZPWGVBVQDDCH-UHFFFAOYSA-N 466.466 4.582 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883430 RIXNMJDJGXMBAU-GFBYGQGZSA-N 492.660 4.848 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(OCc5ccccc5)c4[nH]3)cccc12 586941054 CJGZRSAVVOTYPQ-UHFFFAOYSA-N 486.597 4.840 0 1 JJAF Clc1ccc(OCc2nc3cc(I)cnc3[nH]2)c(Br)c1 586976480 FWSMCKBLUDBBOE-UHFFFAOYSA-N 464.488 4.557 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc5[nH]nc(Br)c5c4)[nH]c3c2)cc1 587006561 GYVWNCMMZQNKPI-UHFFFAOYSA-N 498.362 4.678 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587231303 PJIBVHKPGAARQP-UHFFFAOYSA-N 456.481 4.777 0 1 JJAF COc1ccc(/C(=C\N(C)C)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587430306 TZLBHHOTQFQRPI-IYJWKJLKSA-N 471.553 4.958 0 1 JJAF COc1cc2c3c(c1)O[C@](COC(=O)c1cc(C4CC4)nc4onc(C)c14)(c1ccccc1)[C@@H](C2)C3=O 587439906 XSHHTUSDVACQOK-KCWXNJEJSA-N 496.519 4.917 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc1)CC2=O 587490152 WIVIOBGUBARAME-SANMLTNESA-N 495.553 4.724 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547617 QMUFALSDOFCLPT-YKSBVNFPSA-N 494.297 4.666 0 1 JJAF CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(C)cc(Br)c21 587547773 RRJLZOFQWIUOAK-YADARESESA-N 480.314 4.687 0 1 JJAF COc1ccc([C@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587937544 PBSPLVXIXPNBAY-RCDICMHDSA-N 471.966 4.863 0 1 JJAF CC(=O)Oc1ccc([C@@]2(c3cc(F)c(F)c(F)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731901 UUWRHFIWHICCBM-QPPBQGQZSA-N 493.403 4.967 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CN(C[C@@H]3CCCO3)C(=O)[C@H]2Cc2ccc(F)cc2)N1 962940946 BCOXKNFQQNEZCN-XUWZGWRCSA-N 473.592 4.820 0 1 JJAF Cc1cc(C)n(C[C@]2(c3cccc(N)c3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)n1 962955724 LTDCZWGQDNIRRL-RUZDIDTESA-N 470.539 4.696 0 1 JJAF CCn1ncc(Cl)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023256 SNCJGFLFPDILFJ-UGKGYDQZSA-N 483.355 4.932 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc(F)c(F)c2)(c2ccccn2)N1 963176469 IHVKFMSZUFBWGD-HRAATJIYSA-N 468.809 4.923 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cc3c(cc1C)OCO3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808225 PJHUNJZFEYGOJR-MHZLTWQESA-N 498.535 4.579 0 1 JJAF COc1cc(N(Cc2cccc(C(F)(F)F)c2C)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772627116 JWHZXRBKSPWAMR-ROUUACIJSA-N 462.468 4.737 0 1 JJAF CCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O 1857595002 ZZFVESXCOOXLEB-QHAWAJNXSA-N 484.039 4.697 0 1 JJAF COc1cc(OC)c(NC(=O)[C@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)cc1Cl 8605088 IZAXRYGKVANTIP-HNNXBMFYSA-N 480.952 4.581 0 1 JJAF CC(=O)NCCNc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1 13536649 ACFMMKRDPHHKDH-UHFFFAOYSA-N 495.996 4.592 0 1 JJAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CCc2ccccc21 13820496 QXCVRMUFUAXQIG-UHFFFAOYSA-N 457.593 4.732 0 1 JJAF CCN(CC)CCCN1CC(=O)N2[C@@H](c3ccc(C(C)C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042759 CYRJFSLVTWAUNE-UHSQPCAPSA-N 486.660 4.708 0 1 JJAF biogenic O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(F)cc2)n1Cc1ccccc1 26293494 LPUMLERMIKWPDP-UHFFFAOYSA-N 457.549 4.660 0 1 JJAF COc1ccc([C@@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@H](O)C[C@@H](O)CC(=O)O)cc1 26744643 IEMSSGCNYIGNPI-AZSVPQILSA-N 482.548 4.597 0 1 JJAF COC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2cc(C)c3onc(OC)c3c2)cc(C)c1OC 40915235 QETQHVAOQHNEDW-FBCYGCLPSA-N 480.517 4.522 0 1 JJAF Cc1cc(/C=C2\C(=O)Nc3ccc(F)c(F)c32)c2ccccc(OCCCN3CCOCC3)c1-2 64540314 GWRSJXLJZMPWFN-SILNSSARSA-N 464.512 4.972 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCCC2)cs1 82069155 YUWGALLYQKZQEV-OAQYLSRUSA-N 463.603 4.562 0 1 JJAF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153617 CYPFGCRWDOFGPU-NBGIEHNGSA-N 456.590 4.956 0 1 JJAF CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccc(N2CCCCC2=O)cc1 84710819 KQDVHABYUZIPOP-QHCPKHFHSA-N 463.578 4.528 0 1 JJAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2ncc(Br)s2)cc1 95557192 OKWXOWVLARCCRX-OAHLLOKOSA-N 457.415 4.612 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 100756879 FMDTZGRGHLMLSW-IWLVTHKOSA-N 494.510 4.658 0 1 JJAF CCNC(=O)N1[C@@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299319 TZHHFHHOPQLJJK-WOJBJXKFSA-N 492.587 4.775 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 104523195 VYWLUCHTNTXQGK-HGPRPZRGSA-N 478.633 4.939 0 1 JJAF CCC(=O)N1CCO[C@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 115598853 MAJPXTGDUCKEGK-HNNXBMFYSA-N 491.375 4.705 0 1 JJAF O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(Cl)ccc2c1N1CCOCC1 144267697 LTDVPVUWGZNLGK-UHFFFAOYSA-N 457.766 4.864 0 1 JJAF CC(C)(C)C1CCC(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)CC1 168448831 GGXKVQOQKPJGHQ-VUMAHSFWSA-N 469.714 4.528 0 1 JJAF O=C(/C=C/CN1CCCC1)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 221249224 VMEZDLSYOUBJIQ-HWKANZROSA-N 481.959 4.933 0 1 JJAF O=C(N[C@@]12C[C@@H]1CCN(Cc1c(F)cccc1F)C2)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 261090475 DKJZKBAQANVUHQ-HMILPKGGSA-N 498.537 4.550 0 1 JJAF Cc1nc2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc2cc1Br 586958159 DLQPHJCSTNNCCP-HSZRJFAPSA-N 457.191 4.532 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@@H]2CCCC[C@H]21 586962242 WAWAVVLJNBDJDT-YTJPUZGESA-N 465.554 4.582 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587040944 KCUSXTCEIWCOMX-VXKWHMMOSA-N 485.034 4.963 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587086086 DGZASMRHIOJRFF-SREVYHEPSA-N 454.317 4.924 0 1 JJAF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc(I)cnc2[nH]1 587122235 UIFBBFBASVKUFE-UHFFFAOYSA-N 470.192 4.985 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1 587158000 SPXNHUFFXWGLBS-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1 587183873 KJNHXYWSNKOEIL-GFCCVEGCSA-N 476.543 4.826 0 1 JJAF CC[C@H](c1nc2ccc(Br)c(C)c2[nH]1)n1cc(I)c(C)n1 587184559 CEMAPIRBMJKQBD-CYBMUJFWSA-N 459.129 4.743 0 1 JJAF Cc1cc2c(cc1Br)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587324560 RJVYWZMQQZCVLI-OFNKIYASSA-N 468.278 4.809 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587344269 MJRBKUSWGCHHLJ-KSCKTEMCSA-N 472.516 4.953 0 1 JJAF CCCCNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369230 FRGZXQGVEGYJGO-RSXGOPAZSA-N 483.561 4.884 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1OCCCCC1OCCO1)[C@@H](C2)C3=O 587414059 RKXFEDQBKIBVLG-UUOWRZLLSA-N 489.362 4.868 0 1 JJAF Cc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c2c(C)nn(Cc3ccc(Cl)cc3)c2n1 587651636 NHJJJBTVNRQSQL-UHFFFAOYSA-N 478.339 4.802 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)OCCOC)c(=O)c3ccccc23)c(O)c1 587662158 IFDFVNZSNPKKLD-HXUWFJFHSA-N 495.620 4.867 0 1 JJAF Cc1cc(I)cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1N 587736671 BJTZHEABZYDDRN-MGNBDDOMSA-N 489.170 4.881 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2I)N1 587740574 YOUFIFQCNANPDK-BTDLBPIBSA-N 460.128 4.991 0 1 JJAF COc1ccc(C(=O)CC[C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587810776 UNOZDPWSRCJDAB-PSLXWICFSA-N 478.358 4.854 0 1 JJAF CCCc1noc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)n1 962680695 RJJWMCGFRGEEIW-HXUWFJFHSA-N 475.467 4.846 0 1 JJAF CC(=O)Oc1cccc([C@]2(c3cccc(F)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962728204 CVCRAVRJMHQEBT-UPVQGACJSA-N 457.423 4.689 0 1 JJAF CC(C)c1nn(-c2ccc(Br)cc2)cc1[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962928358 XVXWQHBOZOYEFG-QHCPKHFHSA-N 467.411 4.695 0 1 JJAF CC1(C)CCC(=O)C[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963010533 GCZFBYADWBMQHB-LVXARBLLSA-N 464.949 4.948 0 1 JJAF CON/C=C/[C@]1(c2ccc(F)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963857198 YPIPFSJWWUCIGH-WQPADMOLSA-N 470.541 4.679 0 1 JJAF CCOC(=O)[C@H]1c2ccccc2OC[C@@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963905636 YUMCGTYGRMILTC-WJPVBLRZSA-N 495.572 4.566 0 1 JJAF COc1ccccc1CN[C@@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772573438 IHSYYAPBSVGWJZ-OAQYLSRUSA-N 482.609 4.710 0 1 JJAF COc1ccc(C2=NN(C(=O)Nc3ccc(Cl)cc3)[C@](CCO)(c3cccnc3)C2)cc1 1772612499 JFFRVODNJCCGPV-DEOSSOPVSA-N 450.926 4.663 0 1 JJAF COc1ccc(OCC(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)cc1 1772617618 JNUNPBXRLXYRGM-NRFANRHFSA-N 493.648 4.935 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NCc1ccncc1)CC3 1772631701 FAMZPIXHCVWWQB-QFIPXVFZSA-N 452.583 4.702 0 1 JJAF Cc1nn(-c2ccccc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccccc1 1857547387 CWJXOATWGKXROT-SGEDCAFJSA-N 493.548 4.523 0 1 JJAF C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2cccc(C(=N)NO)c2)O1 1857758941 ATRDYVQBLMENLJ-RUZDIDTESA-N 466.534 4.694 0 1 JJAF CC1=C[C@H](CN2CCC[C@@H]2CO)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356301141 WBFHBKDUQAZAJU-WREZULKGSA-N 452.643 4.656 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)[C@H](O)C[C@@]23C)OC1=O 2356324312 IWULFPXTAXSAEF-MATGYIRKSA-N 496.644 4.567 0 1 JJAF CC(=CC=C[C@H](C)CCC=C(C)C[C@@H]1OC(=O)C(C)=C1O)CCCC1=CCN(CCO)C1=O 2356386482 KNJJEUYRANFJDH-CYFREDJKSA-N 457.611 4.930 0 1 JJAF CN1[C@H](C(=O)NCc2cccc(Br)c2)C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 36378266 SNPPPCNPSLUIFW-YXKWSERDSA-N 494.220 4.797 0 3 JJAF CC(C)NC(=O)[C@H]1C(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1C(=O)c1ccco1 103048944 KADLORQESYQCKX-OAQYLSRUSA-N 455.436 4.973 0 3 JJAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 776932 HQESDCIAQOHQEI-MOPGFXCFSA-N 456.926 4.713 0 1 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)ccc1OC 4075672 YVMPQMUYGZGXFH-XTEPFMGCSA-N 487.600 4.611 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCc1ccccc1OC 4155162 UEGZIJVDBUTHBW-XNMGPUDCSA-N 474.557 4.901 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)C1 4208497 XELUAKLFTQHUBQ-BJLQDIEVSA-N 475.998 4.619 0 1 JJAF Cn1cnnc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C 13587814 QQNBNRKLJSPBKX-SANMLTNESA-N 491.378 4.925 0 1 JJAF CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)[C@H](C)CC)c2OC)c(O)c1C 14590241 HBSISPMNGZHHIV-CQSZACIVSA-N 458.551 4.964 0 1 JJAF biogenic CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CC[P@](=O)(O)C[C@H](O)CC(=O)O 26671518 CBXQRJJAFWNVCI-GOSISDBHSA-N 465.502 4.957 0 1 JJAF CCOc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1 26728631 IERONGKSISNSFX-UHFFFAOYSA-N 480.561 4.653 0 1 JJAF Cc1ccc(Cl)c(O[C@@H](CC(C)C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28130993 VYTBQMRFXSJOGU-ZCYQVOJMSA-N 472.029 4.783 0 1 JJAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 29313355 ICIYRQRACUHSGK-UHFFFAOYSA-N 465.421 4.502 0 1 JJAF COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)OC2=O)cc1 29409744 UWERSZSISRYZKK-SFHVURJKSA-N 484.902 4.676 0 1 JJAF CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(Br)c4)c3)ccnc12 43020104 GRNRCYLMJBEEDM-UHFFFAOYSA-N 465.307 4.588 0 1 JJAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3sccc3n2)cc1 45348745 BOCKHNDSVLBIHB-KDURUIRLSA-N 458.547 4.765 0 1 JJAF CCN1CCN(CC(=O)Nc2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3C)cc2)CC1 58602575 UKLKEGQMDNBDNY-UHFFFAOYSA-N 479.628 4.997 0 1 JJAF O=C1N[C@H]2CS[C@@H](CCCCCc3cn(CCCCOc4cccc5ccccc45)nn3)[C@@H]2N1 87613109 VOARGEKOEJKJMZ-ZKMPZPQNSA-N 479.650 4.559 0 1 JJAF O=C(Nc1cc2nccn2cn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 95559355 KIAIUCWFZVJNQH-UHFFFAOYSA-N 462.941 4.525 0 1 JJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@](C)(CC(=O)O)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 95918594 OTCSBULKTTUVHL-NNSHANSTSA-N 460.611 4.649 0 1 JJAF biogenic,in-vitro O=C([C@@H]1CCCN(Cc2ccc(Br)cc2)C1)N1CCN(c2ccccc2Cl)CC1 103296180 UJTOYKMGTYZKOO-LJQANCHMSA-N 476.846 4.663 0 1 JJAF CCOc1ccccc1CN1CC[C@@H](C(=O)N(Cc2cc(F)c3c(c2)OCCCO3)CC(C)C)C1 114100565 XQVVFZMURUQDTO-HSZRJFAPSA-N 484.612 4.892 0 1 JJAF CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)[C@H]1c1ccccc1Cl 141937277 PXPCFJPTVIKQQG-GOSISDBHSA-N 453.753 4.721 0 1 JJAF CC(=O)Nc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1 150277021 DCXBYCPFLIQSQH-UHFFFAOYSA-N 499.958 4.601 0 1 JJAF CC(C)c1[nH]nc2c1[C@@H](c1ccccc1OCC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O 169696812 ZVHZSKXNLRWBFX-RUZDIDTESA-N 472.570 4.876 0 1 JJAF CCc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(OC)c3nnc(C)n3c1)C2=O 220339558 ZKVURPUQVABYSC-NRFANRHFSA-N 462.941 4.543 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N[C@H](C)CN(C)C 299876207 FFTMDPHSVCRMEK-VOBQZIQPSA-N 456.400 4.668 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3[nH]c(Cl)nc(C(F)(F)F)c-3n1)C(=O)OC2 586915017 FLBFYKIUHKBGSY-WTKPLQERSA-N 496.873 4.791 0 1 JJAF COC(=O)c1cccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 587006745 AWPZILJQCFRYRW-UHFFFAOYSA-N 454.280 4.548 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3C[C@@H]3c3cccc(F)c3)nc1-2 587162280 UXVJEXQOVRQKMY-RTBURBONSA-N 494.509 4.896 0 1 JJAF Cc1cc(C)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc2c1 587172353 GMRVEHFIVMBHBE-KRWDZBQOSA-N 459.569 4.953 0 1 JJAF CCCCCOc1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186351 ILIJAICGZOKVRX-UHFFFAOYSA-N 487.139 4.956 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352977 PTTGDOIUHMOTHB-YIXXDRMTSA-N 464.489 4.974 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375342 MQOKOFKFPFCVJF-OFNKIYASSA-N 474.893 4.633 0 1 JJAF COC(=O)c1ccc(OCCOc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587399052 HNFGDJPYTMGYKY-HHHXNRCGSA-N 461.514 4.702 0 1 JJAF C[C@H](N1C(=O)CCC1=O)[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506997 ZTRSIKLQXPRSES-MQNRADLISA-N 482.374 4.726 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CS(=O)(=O)c1ccccc1)c1ccccc1 587605059 AVUULUIZTIZJEP-IGKIAQTJSA-N 472.518 4.723 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)c2nsnc12 587616997 INGKGQOZUGCOHJ-YWZLYKJASA-N 455.289 4.862 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587769624 YQZHFHINLFYSPY-FYSMJZIKSA-N 475.402 4.777 0 1 JJAF COCOc1ccc([C@@]2(c3ccccn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587770064 HWCLGDMGDHCLMH-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF COCOc1ccc([C@]2(c3ccncc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587779542 TUJFVDUKOPPHMQ-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF COC(=O)COc1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587793542 NMLCGTHODGTWTM-LMKMVOKYSA-N 484.365 4.966 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncc(Br)c2cccnc12 587867421 YUSACVUWBMYWLX-UHFFFAOYSA-N 450.218 4.667 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C/C=C/c4ccc(OC)cc4OC)[nH]c3c2)cc1 587928657 GVCXHVWGHSSPNT-SNAWJCMRSA-N 479.558 4.645 0 1 JJAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)CSc2ccc(Cl)cc2)CC1 621432709 GKDRBOYIEZAJRJ-IYARVYRRSA-N 467.418 4.708 0 1 JJAF Cc1ccc(NC(=O)c2ccc(N3CCCCC3)c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1 653794519 RETNZVYNEZYPFO-UHFFFAOYSA-N 483.524 4.736 0 1 JJAF COC(=O)CN1C=C[C@]2(c3cc(OC)ccc3CCN2C(C)C)c2cccc(C(F)(F)F)c21 962094811 XPTLGDNQPPXMLY-XMMPIXPASA-N 460.496 4.731 0 1 JJAF COc1ccc([S@@](=O)C[C@@]2(c3cc(C)c(O)c(C)c3)NCCc3ccc(F)c(C)c32)cc1 962370915 FNCLWTOYMXBEBT-IEWVHIKDSA-N 453.579 4.662 0 1 JJAF COc1ccc2c(c1OC)C1(CC(CNC(=O)OC(C)(C)C)(C(F)(F)F)C1)N(C)[C@@H](C)C2 962635144 QWGMGOHOGMIIBT-DRKNDHHNSA-N 458.521 4.643 0 1 JJAF COc1cc2c(cc1OC)C1(CC(COCc3ccccc3)C1)N(C(=O)c1ccccc1N)CC2 963148881 CINOWTFTJABSGQ-UHFFFAOYSA-N 472.585 4.807 0 1 JJAF CC[C@H](C)C(=O)c1ccc(OCC(=O)N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1Cl 1772655660 VXIFPHUUJDCMEQ-HNNXBMFYSA-N 465.377 4.655 0 1 JJAF Cc1nc2cc(C)c(-c3ccn(C)c(=O)c3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857546475 BLZREXXLSPLEBO-CQSZACIVSA-N 467.495 4.808 0 1 JJAF CCOc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(CC)CC 1857587434 HMLRUAWKZYOGKG-WOJBJXKFSA-N 450.988 4.545 0 1 JJAF COc1cc(NC(=O)Nc2cc(Nc3ccc(Br)cc3OC)ncn2)cc(OC)c1 1857603854 WAZKHWZCSVCFTN-UHFFFAOYSA-N 474.315 4.653 0 1 JJAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(C(F)(F)F)c(N3CCOCC3)cc21 1857752269 YCAXNBVWVMWTSZ-UHFFFAOYSA-N 487.522 4.587 0 1 JJAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)OC5CCCCC5)C4)cc(C)nn23)cc1OC 1911584082 UFNIEJZKONALQO-HXUWFJFHSA-N 493.608 4.668 0 1 JJAF COC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@H]1c1cccc(Br)c1 199727167 HHRGQOLTPHZLJY-SFHVURJKSA-N 465.800 4.981 0 3 JJAF C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21 13584233 YPXGDBHQKAJSNY-SFHVURJKSA-N 452.139 4.984 0 1 JJAF O=C(O)CC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 13733217 CDTZYZWEPCKHSB-QFSHWATDSA-N 470.978 4.553 0 1 JJAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N21 15954874 XTVWWAMDTXXHES-YIXXDRMTSA-N 457.574 4.584 0 1 JJAF biogenic CC1(C)NC(=O)N(C[C@@H]2CC[C@H](Sc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]2C(=O)O)C1=O 27303034 DRINIAFHXKEERM-VDGAXYAQSA-N 472.994 4.909 0 1 JJAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3(C)CC3)C2=O)c1 27619072 WHKQPLUIELMQML-AREMUKBSSA-N 480.568 4.696 0 1 JJAF CCNC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)Cc1cc2ccccc2s1 38851732 BSXYVWRTPMIXJN-NCWNVYQFSA-N 483.674 4.816 0 1 JJAF Nc1nc(=S)[nH]c2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1 64527808 NFWYYDFWGSKXLY-UHFFFAOYSA-N 480.600 4.590 0 1 JJAF COc1cc(-c2nc(NCCc3cccc(F)c3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167227 WAPOSISLIGGFJA-UHFFFAOYSA-N 464.497 4.927 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccccc1OC 82213340 UIOURWGBBOPKDR-USOXKZEWSA-N 478.633 4.761 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680428 HSUTUXIRAOUEMZ-UNVFRBQDSA-N 499.627 4.571 0 1 JJAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1cc(C(=O)c2ccc(C)cc2)c(OC)cc1OC 100028461 VFPCWDNJZUDNHS-XAXNVBFGSA-N 479.529 4.664 0 1 JJAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCCCOc3ccccc3)C2)C1=O 101645102 OIDMPIGNWLCSPG-GOTSBHOMSA-N 492.616 4.704 0 1 JJAF COc1ccccc1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12 103233103 NGGSJBMHUSYTID-FQEVSTJZSA-N 492.963 4.979 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Cl)c(Cl)c3)C2)n1C 138484638 OTIQETSFLFLTJQ-VFNWGFHPSA-N 464.422 4.841 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCN(Cc2ccccc2N)C1 148615439 QCDXGIOFTNCMNB-NRFANRHFSA-N 472.029 4.590 0 1 JJAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)N[C@@H](c4ccccc4)C4CCCCC4)cc23)c1 167143754 AMBHMKBAQYCDDP-VWLOTQADSA-N 488.613 4.929 0 1 JJAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@H]2[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1 169296020 TYBFBFQPIRWJPP-CXSMSNRLSA-N 476.646 4.804 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1ccsc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169339854 HBZXEVSHHICNOU-PQBYYLDZSA-N 493.669 4.586 0 1 JJAF CCNC(=O)c1ccc2c(c1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2 169703906 DYWUNBIFOFLAJL-UHFFFAOYSA-N 494.595 4.683 0 1 JJAF O=C(N[C@@H]1CCC[C@](O)(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 200793474 KZEADQMSOBODBC-PIKZIKFNSA-N 483.547 4.663 0 1 JJAF Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12 230499285 SMDVXOGKDHVOGV-SQJMNOBHSA-N 461.562 4.608 0 1 JJAF in-vitro CC(=O)OC1=C(C)[C@@H]2[C@@H]3C/C(C)=C\CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)(C)OC(C)=O)C1 238746345 GHLREYLPKHABCF-ZVLYMHNPSA-N 462.583 4.637 0 1 JJAF Cc1ccc([C@@H](c2ccccc2Cl)N2[C@H]3CC[C@H]2CC(O)([C@H]2CCNC2=O)C3)c(Cl)c1 261192987 ZVWINNTVUYULMY-DOAHWQAKSA-N 459.417 4.885 0 1 JJAF COc1ccc([C@H]2CCCN2C(=O)NC(=N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1 473153915 CXBJQMTTWNLFSY-LJQANCHMSA-N 478.380 4.531 0 1 JJAF COc1ccc(C[C@@H]2c3ccc(OC(C)C)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474609904 WZRCOICYDMOPCV-HHHXNRCGSA-N 488.628 4.949 0 1 JJAF COc1cc(Br)c([C@@H](N)c2nc3cc(Cl)cc(Br)c3[nH]2)cc1OC 586974980 IBXWJIFUPPYVPC-CQSZACIVSA-N 475.568 4.807 0 1 JJAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2ncc(I)cc2[nH]1 587091335 IQGYXISWXXVVGP-UHFFFAOYSA-N 488.129 4.584 0 1 JJAF FC(F)(F)c1nc2ccc(-c3nc4c(I)cnc(Cl)c4[nH]3)cc2[nH]1 587120221 CZPBOYIYVSTLJD-UHFFFAOYSA-N 463.588 4.778 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)cc3F)[nH]c2c1 587147429 MQJMTFFGOACYIY-UHFFFAOYSA-N 454.479 4.536 0 1 JJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 587245327 UJHXITZJIFIOFP-UHFFFAOYSA-N 451.355 4.752 0 1 JJAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327104 DYKMRSJHWVSLTD-GGAORHGYSA-N 494.462 4.849 0 1 JJAF C[C@@]1(c2c(F)cccc2N2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330890 ISSRMWLEFKCGDW-ZEQKJWHPSA-N 451.469 4.781 0 1 JJAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587332761 BBFJWUGJJXCHGN-UFHPHHKVSA-N 469.516 4.867 0 1 JJAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379651 ZCKNWLSAKZOABC-NOZRDPDXSA-N 452.503 4.662 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(I)c(Br)cc1F)[C@@H](C2)C3=O 587428970 ROBHINMIQFLNQP-BTDLBPIBSA-N 489.078 4.690 0 1 JJAF COC(=O)c1ccc(OCCCOc2cccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1 587442662 RQMNBLSMKKDEKG-KCWPFWIISA-N 474.509 4.818 0 1 JJAF COc1ccc(OC)c(Nc2nc(C)c([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)s2)c1 587450202 HYYZBVQJOHTSPN-GYCJOSAFSA-N 452.532 4.884 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3C(C(=O)N[C@]4(C(=O)O)C[C@@H]4CC)=C[C@H](CC)C[C@@H]31)CC2=O 587469573 JETCPSQDSBIAMZ-UYOKOORFSA-N 495.616 4.801 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(I)=COc1ccccc12 587570649 OWRYUNREBDTUMG-DENIHFKCSA-N 484.245 4.918 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(OC(F)F)cc3)c(=O)c3ccccc23)c(O)c1 587666850 GFLQZRIJMFJEGT-UHFFFAOYSA-N 479.483 4.905 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(I)c1O 587736589 BDRYDTLKTAMEKM-PWJLMRLQSA-N 492.126 4.531 0 1 JJAF CCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587770037 BZVLPCJOQCZMMC-FYSMJZIKSA-N 477.418 4.617 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1[nH]nc(Br)c1Br 587862035 ZCYCAULXFKXBMK-UHFFFAOYSA-N 494.065 4.514 0 1 JJAF CC[C@@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962578043 ZUQQPQIASGBFJP-AFMDSPMNSA-N 468.619 4.581 0 1 JJAF Cc1sc2ncnc(SC[C@@]3(C)N[C@@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2c1C 962640793 RFUNENAVACRTAG-ZUOKHONESA-N 483.537 4.813 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCCn3cncc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680608 RCFTYCHZLDGTSG-XMMPIXPASA-N 471.479 4.655 0 1 JJAF Cc1csc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c1S(=O)(=O)c1ccccn1 962703379 IQYJKFANZOBIPX-IERDGZPVSA-N 474.648 4.876 0 1 JJAF 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JJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587052560 VKBOLUZMVJKEOR-MRXNPFEDSA-N 477.373 4.619 0 1 JJAF CNc1cc(Cl)ccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587066962 JRNWFNZQRRAPBU-UHFFFAOYSA-N 499.941 4.848 0 1 JJAF COC(CNC(=O)c1[nH]c(C)c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1C)OC 587096600 LXXMZLMAHFXAPT-UHFFFAOYSA-N 469.541 4.715 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2c1 587111770 DHZNALWDFKUBGV-LJQANCHMSA-N 484.272 4.530 0 1 JJAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(Br)cnc(Br)c4[nH]3)cc2N1 587126619 LKPHZUKWELVYJC-YLWLKBPMSA-N 480.086 4.654 0 1 JJAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528010 XYJPMYMLBLMYFJ-MUUNZHRXSA-N 456.494 4.747 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2cccc(Cl)c2Cl)nn1 587544198 MKHQHCMUJKPZEA-PGRDOPGGSA-N 454.269 4.983 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CNc3ccc(C)cc3)c(=O)c3ccccc23)cc1OCC 587672509 WOGSYDVGNJXKTB-UHFFFAOYSA-N 457.530 4.922 0 1 JJAF COC(=O)COc1ccc(Br)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587675958 CIFKCXTYIOSTMF-APBUJDDRSA-N 487.163 4.526 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587740256 IZUVXXQUXAUUQY-NPMXOYFQSA-N 463.391 4.633 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=CN(C)C(Br)=C2F 587740506 XPNSONGLGCAMKT-MLXNANBUSA-N 454.540 4.877 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(OCCN)cc2)N1 587745521 FVPFLOPNBZPYHN-UPCLLVRISA-N 455.371 4.752 0 1 JJAF COc1ccc2c(c1)c([C@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)cn2-c1ncccn1 587755239 HDERPNFVNKLQGG-WHEQGISXSA-N 467.342 4.954 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)OC(C)(C)C)cc2)N1 587789372 BNLZAQZIOCJQGD-ZSEKCTLFSA-N 450.348 4.932 0 1 JJAF COC(=O)c1cc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587844660 OQNAATPWRPYXIX-NXSYQRQQSA-N 463.166 4.822 0 1 JJAF CN1CCN(c2ccc(-n3c(O)cc(-c4ccccc4Cl)c3O)cc2Br)CC1 587936588 LGMZKAAPVMJKJN-UHFFFAOYSA-N 462.775 4.723 0 1 JJAF COc1ccc(N2C(=O)CC[C@H](C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)[C@H]2c2ccc(F)cc2)cc1 621441643 STICLEAAGZQMRJ-OGXFMVHJSA-N 495.639 4.803 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2nc3ccccc3n2Cc2ccccc2)N1 962967692 BULLJWMHJSRTSL-AVRDEDQJSA-N 453.876 4.705 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccc(-n3cc(Cl)cn3)cc1)N(C(=O)c1ccccc1N)CC2 963160572 RYOHZMMGCAFXDK-VWLOTQADSA-N 488.975 4.913 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167170 DPHFFJQJROVMNI-MLKSDKGQSA-N 488.934 4.938 0 1 JJAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Br)cc1O 963179133 PLZLMCTXDXPEQV-ZBEGNZNMSA-N 480.664 4.524 0 1 JJAF CC(C)(C)[C@]1(C[C@@](O)(c2ccccc2)C(F)(F)F)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963229649 PQZFIJDOXUYWFO-FTBPSBKWSA-N 472.507 4.915 0 1 JJAF Cc1ccccc1C(=O)C[C@]1(c2ccccc2C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236381 WSGHRCFNODCTBR-LITSAYRRSA-N 450.538 4.967 0 1 JJAF CN(C(=O)/C=C/c1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1Br 1772630386 XSFLOONCBCCGCX-JOPBRCQMSA-N 463.375 4.978 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 1857610624 RMCRXIQHPRWKCC-TZRRMPRUSA-N 489.659 4.885 0 1 JJAF COc1ccc(C2=C(Oc3cc(OC)c(OC)c(OC)c3)c3ccc(OC)cc3[S@]2=O)cc1 1857632684 UBWYRZFUJQGBAY-MGBGTMOVSA-N 468.527 4.756 0 1 JJAF CO[C@](C)(CCOc1ccc2ccc(=O)oc2c1)CC[C@H]1C(C)(C)[C@H](OC(C)=O)CC[C@]1(C)O 2356317821 UXAKUYZCOOJVEP-HSWFVFMJSA-N 474.594 4.866 0 1 JJAF CC(=CC=CC=CC=CC=C[C@]1(C)[C@H](C)C(=O)O[C@@H]1[C@H](C)C(=O)O)[C@@H]1O[C@@H](C)[C@@](C)(O)C=C1C 2356719386 WOZGFQDYQZKOGP-AIVRLFKTSA-N 470.606 4.931 0 1 JJAF COc1cc(CC[C@H](O)C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O 2356769620 JVZRELZUOSHMKG-RTWAWAEBSA-N 474.594 4.504 0 1 JJAF CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 3841292 JYMMYPBIXRJSNV-UGKGYDQZSA-N 487.522 4.850 0 1 JJAF biogenic CCCCCCC1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216439 CPGBSSVZHVUVNZ-OFAXGOBFSA-N 473.614 4.835 0 1 JJAF O=C(NCCCN1CCCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4296894 JFMICGOLWLIQGF-RBBKRZOGSA-N 464.368 4.826 0 1 JJAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 13471254 HVJUJYFSYHNRDU-NRFANRHFSA-N 454.979 4.584 0 1 JJAF CCO/C(O)=C1\C(COCC(C)(C)O)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26478041 RILRKXCEZNQHDH-SPGGGKMGSA-N 472.365 4.572 0 1 JJAF CNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1 29042562 OEVGHYJRUBAZDE-UHFFFAOYSA-N 494.573 4.643 0 1 JJAF CCCCOC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 32139436 WMYIKWKUCOVDJN-NCXUSEDFSA-N 493.771 4.574 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(c6ccc(F)cc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 38310359 BDMTUERRROGKMS-JBBYIMJQSA-N 470.673 4.691 0 1 JJAF Nc1nc2c(-c3[nH]c(Br)c(CCc4ccccc4)c3Br)nccc2[nH]1 45286602 RVDXCFLIZBRLSI-UHFFFAOYSA-N 461.161 4.845 0 1 JJAF Cc1cc(NC(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)ccc1-c1nc2[nH]ncc2[nH]1 49053235 PLFCIUGPHZFBAC-UHFFFAOYSA-N 485.470 4.761 0 1 JJAF Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(C3CCCC3)c2C)CC1 72106084 MZIOCIHTNXBPHS-UHFFFAOYSA-N 458.050 4.519 0 1 JJAF COc1cccc(CNc2nc(N3CCN(c4ccccc4)CC3)nc3cc(OC)c(OC)cc23)c1 82127156 WUWORLRDRATYEC-UHFFFAOYSA-N 485.588 4.594 0 1 JJAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128803 LZYKZINSIDWQBE-UHFFFAOYSA-N 471.001 4.554 0 1 JJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O 95872896 LKZZFECXVBIFRU-BUEREQSYSA-N 489.660 4.545 0 1 JJAF COc1ccc(C(F)(F)F)cc1Nc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12 96169795 FEYPCTBDACCHEZ-UHFFFAOYSA-N 497.525 4.996 0 1 JJAF CCOC(=O)C(=CNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(=O)OCC 103119373 IIPNBCJZTKHHNC-UHFFFAOYSA-N 485.338 4.558 0 1 JJAF COc1cccc(C[C@@]2(O)C(c3cc(Cl)ccc3OC)=C(Br)C(=O)N2CC(C)C)c1 103259338 CPQPYTZKTSOVHE-HSZRJFAPSA-N 494.813 4.893 0 1 JJAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)CC1 117682966 HMRIRKKYMJPHCL-UHFFFAOYSA-N 456.598 4.764 0 1 JJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(Cc3ccccc3)[nH]2)C1=O 169311888 GGIGOIXPPHMLRN-XHCCPWGMSA-N 452.514 4.574 0 1 JJAF CCCc1c(-c2nc(-c3ccc([C@@H](O)CN4CCC[C@H](O)C4)cc3)no2)noc1-c1ccccc1 198611311 QFMFMLVBWMLNIV-GMAHTHKFSA-N 474.561 4.501 0 1 JJAF CC[C@@H](C)C(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 202439969 GNTGVQVCJCVFOJ-LLVKDONJSA-N 484.338 4.572 0 1 JJAF COc1ccc(C[C@@H]2c3ccc(NCC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474608412 LLIJHFDYTUKWGP-MUUNZHRXSA-N 499.655 4.984 0 1 JJAF O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586908686 TYGFOJGBFXFJDN-ZDUSSCGKSA-N 489.475 4.963 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3c(F)cnc(Br)c3[nH]2)cc1 586949479 XHBOGKMUTUZHNL-UHFFFAOYSA-N 461.316 4.636 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cnc5ccccc5c4[nH]3)ccc2s1 587034704 YHIAHDZODDHKQO-UHFFFAOYSA-N 460.515 4.658 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc([C@H](N)Cc5ccc(O)c(Cl)c5)[nH]c4c3)o2)cc1 587052272 MHKHNDWKVRTRQA-GOSISDBHSA-N 461.909 4.890 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(C4CCN(c5nccnc5Cl)CC4)[nH]c3c2)cc1 587084798 IGPMAMUJLAPVEF-UHFFFAOYSA-N 463.925 4.969 0 1 JJAF CCCOc1cc2nc(C[C@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2cc1Br 587094078 JKXCJEYNESTPRG-INIZCTEOSA-N 464.307 4.872 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2c1 587116079 MSABLFHOCJGMKM-UHFFFAOYSA-N 451.202 4.741 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1 587119174 ZWDKSBZJZSEKLU-UHFFFAOYSA-N 457.250 4.643 0 1 JJAF N[C@H](Cc1ccc(I)cc1)c1nc2cccc(OCc3ccccc3)c2[nH]1 587184902 HHMVXDOTRCCDBF-GOSISDBHSA-N 469.326 4.989 0 1 JJAF O=C(O)CCC[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356616 KMOAUBOPVLBKQB-VPUSJEBWSA-N 478.472 4.812 0 1 JJAF CCOC(=O)CCCOc1cc(Br)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587378975 YFANDHAKDJIGFO-FQEVSTJZSA-N 462.340 4.768 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccccn1)(c1cc(Br)ccc1N)CC2=O 587457999 PAEMDQKWHHOKME-HSZRJFAPSA-N 453.336 4.993 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(=O)c3c(Br)cnn3C)cc1)CC2=O 587459570 YDBXCVPPMPOIPH-DEOSSOPVSA-N 498.377 4.974 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccc(Cl)cc2Cl)nn1 587543416 KJUUHEFYRIDZBF-SIKLNZKXSA-N 454.269 4.983 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)nc(N2CCCC2)nc1Cl 587550450 AZLVXSPVUZSWRF-BEFAXECRSA-N 458.301 4.792 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587585910 IINFOBMUQGTBDY-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587734522 NXMRWRXAFSRDAD-SFDCACGMSA-N 469.333 4.842 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)(c2cc3ccccc3oc2=O)N1 587741853 PKAWTELHBIXLOF-NCSQYBGASA-N 457.343 4.548 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(O)cc1OC[C@@H]2c1ccc(O)cc1 587837129 ZOLQDDCZFYKYMI-SGZOZZLJSA-N 470.338 4.953 0 1 JJAF CCOC(=O)C1=CN2CCCc3cccc(c32)[C@@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962629742 CGPUSROLNGVWDK-IEWVHIKDSA-N 491.635 4.890 0 1 JJAF Cc1c(C(=O)O)oc2ccc(CC[C@@]3(C)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)cc12 962673839 VLFHPHAQRFKUCT-WUFINQPMSA-N 472.541 4.934 0 1 JJAF O=N[C@H](C(=O)Nc1cccnc1)[C@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1 962706168 LHXFMARMVGRLSY-NOZRDPDXSA-N 458.543 4.812 0 1 JJAF CC(=O)Oc1ccc([C@@]2(c3cc(F)c(F)c(F)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731904 UUWRHFIWHICCBM-URXFXBBRSA-N 493.403 4.967 0 1 JJAF COc1ccc(C)cc1-c1nc2sccn2c1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960396 FYYGZTZFNRQYCC-QRWLVFNGSA-N 489.931 5.000 0 1 JJAF Cc1cc2c(cc1O)[C@](c1ccc(Br)cc1)(c1ccc(C)c(F)c1)N[C@H](C(=O)O)C2 963557742 YIXMQQDDWVFTTR-URXFXBBRSA-N 470.338 4.801 0 1 JJAF COc1ccc(CN(Cc2ccc(F)cc2)Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)cc1 1772580303 WMWVYELYPUUATA-UHFFFAOYSA-N 460.509 4.503 0 1 JJAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(C(F)(F)F)c3)nn21 1772616294 LQCDFSKEXZSBSK-KRWDZBQOSA-N 489.885 4.851 0 1 JJAF O=C(NCCCCCCCn1cc(-c2ccc[n+]([O-])c2)nn1)c1ccccc1-c1ccccc1 1772644181 AEVRLOLYYRZQKE-UHFFFAOYSA-N 455.562 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WYYBBHDVIXUYQA-XHCCPWGMSA-N 489.609 4.567 0 1 JJAF COC(=O)c1ccc(CNC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1 25765357 ONERTNYDCLDHHG-UHFFFAOYSA-N 465.553 4.510 0 3 JJAF CCOCCOCCOCC1(c2ccc(Oc3cncc4sc(C(=O)NC)cc34)cc2)CC1 3994725 IFRKZNJFCAWIOW-UHFFFAOYSA-N 470.591 4.550 0 1 JJAF COCc1c(C(C)C)nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 33821162 SRJZNZZJAOQUOF-WOJBJXKFSA-N 461.574 4.800 0 1 JJAF in-vitro CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)COc3ccccc3Cl)cc2)nc1 45191690 ROIWMTGLROQKHH-UHFFFAOYSA-N 482.024 4.956 0 1 JJAF CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1 60273033 IHWKYASJAJITBL-MSGZWQTISA-N 475.589 4.885 0 1 JJAF in-vivo O=C(CCN1CCC(c2cn[nH]c2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66074115 JITIYLKFPOYPOW-FQEVSTJZSA-N 461.397 4.526 0 1 JJAF COc1cc(C(=C(COC(C)=O)COC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC 72120383 DZYRBKSEVADUBS-UHFFFAOYSA-N 464.514 4.794 0 1 JJAF Cc1nc(-c2ccc(Cl)cc2)sc1CC(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1 73224896 JIQSGYJZMOFABU-IBGZPJMESA-N 469.994 4.798 0 1 JJAF NC(=O)c1sc2ncnc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N 73225060 WIXLTAQIFOIEBA-UHFFFAOYSA-N 472.452 4.702 0 1 JJAF COc1cc2nc(NCC(c3ccccc3)c3ccccc3)nc(NC[C@@H](C)O)c2cc1OC 82129235 BQBAWWPKNIUEKW-GOSISDBHSA-N 458.562 4.684 0 1 JJAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82222726 QKKPFHIBPVQMCC-UHFFFAOYSA-N 466.998 4.833 0 1 JJAF Cc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1 84739067 CRVUJSOSFHNJCD-UHFFFAOYSA-N 468.049 4.823 0 1 JJAF CC(C)(C)n1nnnc1[C@H](c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCOCC1 96922024 APAYKAQLHKNGNJ-QHCPKHFHSA-N 478.000 4.795 0 1 JJAF CC1(C)c2cc(N3CCC(N)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801825 UBSJOCKVYNOYPO-UHFFFAOYSA-N 463.379 4.600 0 1 JJAF Cc1cccc(C)c1N1C[C@@](CN2CCCC2)(C(=O)Nc2cc(C#N)cc(C(F)(F)F)c2)[C@H](C)C1=O 142542287 MXVFLQXHFIPTPL-NIYFSFCBSA-N 498.549 4.898 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H](C)c1ccccn1)CC2 144084456 AMXXWGMHGKSBEE-KRWDZBQOSA-N 462.521 4.602 0 1 JJAF O=C(CCN1CCCCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167174235 WJFGEJGFGIEFOW-UHFFFAOYSA-N 458.606 4.726 0 1 JJAF O=C1C[C@H](CN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21 169322337 IPDRYXQVFVABAP-MRXNPFEDSA-N 450.583 4.898 0 1 JJAF C[C@H](Oc1ccc2nc(N)n(C[C@H](O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F 169351142 POQVSNVXDFTBIQ-SDBXPKJASA-N 468.785 4.749 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCCO)cc2)cs1 169695558 DJSMZYNCBRZCDS-RPWUZVMVSA-N 477.582 4.593 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1C(=O)N(C)C 169696155 QCWGSHWSXHKGAR-JWQCQUIFSA-N 472.541 4.537 0 1 JJAF COc1cc(OC)cc(N(CCNC[Si](C)(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 199824260 VQQPYYDKDDVKFZ-UHFFFAOYSA-N 490.684 4.653 0 1 JJAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@H]21 204917367 CZPLLQFPEKLFCE-VIICAESSSA-N 462.546 4.909 0 1 JJAF CCOc1cc(F)ccc1-c1nc(Nc2cc(F)cc(C[S@@](C)(=O)=NC#N)c2)ncc1F 206899530 SNHLUTGILRDGER-JGCGQSQUSA-N 461.469 4.782 0 1 JJAF CCOc1ncc2ccccc2c1C(=O)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261183202 WORAHSUSUFAEIQ-ZMYBRWDISA-N 457.452 4.729 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 299877239 GYCDDCWJVIIVMT-GSLIJJQTSA-N 487.987 4.884 0 1 JJAF CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4ccccc4N)n[nH]3)ccc21 473106337 WOSVKWCEOFXZPF-MHZLTWQESA-N 457.553 4.976 0 1 JJAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586916433 MIFIQAUWCJDFJM-AFMDSPMNSA-N 491.569 4.589 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cnc3ccccc3c2[nH]1 586978443 SDRBCFVREWWWID-ZDUSSCGKSA-N 462.145 4.584 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586984788 IYOOUCCUNDTTEE-LBPRGKRZSA-N 473.115 4.786 0 1 JJAF COC(=O)c1cc2nc(-c3csc(Cc4ccc(NC(=O)OC(C)(C)C)cc4)n3)[nH]c2cn1 587013928 GHDHSNXBVBZEJS-UHFFFAOYSA-N 465.535 4.806 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc(I)cnc3[nH]1)N2 587030373 CQAPUKBXHULRMX-TXEUWIOXSA-N 497.387 4.689 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(Br)nc3[nH]1)N2 587030581 GAJXKFIPGSBXIM-TXEUWIOXSA-N 450.387 4.847 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@@H]2C1 587333989 DJMJAWBTZHTYLU-JJYMNDTESA-N 453.510 4.762 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335999 MZSWVQKKVWYPKD-HNVUPHGUSA-N 485.552 4.969 0 1 JJAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347717 MKTPBHHSQLJIAX-ZEQKJWHPSA-N 454.494 4.732 0 1 JJAF CC(=O)C[C@@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587408055 KVJCMHOGPXEDRN-TVIOGVOPSA-N 455.510 4.736 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2 587547687 MAUIFXVEATTZMO-NFBKMPQASA-N 469.415 4.542 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2noc(CN3CCCC3)n2)cc1 587592068 HLSAUOMYGVQZQA-OZXSUGGESA-N 469.497 4.741 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)Oc3cccc(OC)c3)c(=O)c3ccccc23)cc1OCC 587671386 NWIKDVVYRGFVMH-SFHVURJKSA-N 488.540 4.977 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)(c2cncnc2)N1 587678327 JHSMLKSGKVBECF-FKIZINRSSA-N 477.175 4.967 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587711193 GLJXNAIRWIDZPM-SKLCBMLGSA-N 463.656 4.990 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(I)c2)N1 587740563 YKMWTMIAKZZVKX-DYZYQPBXSA-N 460.128 4.991 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC3(CN(C(=O)OCc4ccccc4)C3)C2)N1 587774169 NBPINJULNAPLTA-HNNXBMFYSA-N 459.359 4.750 0 1 JJAF COc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805777 HRGLWQFXPDKYJN-WLVPTWKASA-N 462.359 4.876 0 1 JJAF COc1ccc(-c2cc(C(=O)N[C@H](Cc3cccc4ccccc34)C(=O)O)c(C)o2)cc1OC 621429402 YGUFICQPSXJGOK-JOCHJYFZSA-N 459.498 4.851 0 1 JJAF O=C(O)CCCC[C@@]1(c2cccc3ccccc23)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963223324 AEPJVNOXNLIKJF-NAKRPHOHSA-N 454.526 4.876 0 1 JJAF Cc1ccc(-n2c(C)c([C@@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c3cc(O)ccc32)cc1 963552232 PDCVCVHKKGOLKW-FIPFOOKPSA-N 456.542 4.829 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cccc(CN2CCC3(CC2)OCCO3)c1)C1CCC1 963606572 IILVTULCMOUCJK-DFXYEROKSA-N 492.660 4.621 0 1 JJAF COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(Cl)c2ccccc12 1772583068 DDLXCVVUOUQRRH-IRXDYDNUSA-N 451.910 4.743 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)C[C@@H](NC[C@@H]1CCOC1)CC3 1772593997 AFXZIXAEVGVTAE-REWPJTCUSA-N 471.626 4.657 0 1 JJAF C[C@H](NC(=O)Cc1cnccn1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772633785 ZZZQILWEYVREOG-UZTOHYMASA-N 474.580 4.712 0 1 JJAF Cc1cccc(-n2c(COc3ccc(/C=C4/SC(=O)NC4=O)cc3)nc3ccccc3c2=O)c1 1857650013 KDBDOSCXGIXXLZ-HYARGMPZSA-N 469.522 4.597 0 1 JJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1 61923874 DQTNKSWEFVFXKW-DSITVLBTSA-N 466.557 4.549 0 3 JJAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1 587596 PMXMADULYZHDGE-OAQYLSRUSA-N 488.531 4.950 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)NCc2ccccc2N)cc1 4077450 CMRABCAMYYTAOX-IAPPQJPRSA-N 464.569 4.896 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCc1ccccc1N 4080436 HASMQKPENNCQSE-PKTZIBPZSA-N 469.582 4.625 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4080885 KCPFLMYTOYZVJH-NOZRDPDXSA-N 481.955 4.832 0 1 JJAF CC(C)CCN1C(=O)N(CCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 13604427 VNWDQLNHUXTPLV-VIJSPRBVSA-N 466.666 4.761 0 1 JJAF O=C1[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)SCCN1Cc1c[nH]c2ccccc12 13801558 JEZUIQYFKOKBQK-SXOMAYOGSA-N 483.637 4.999 0 1 JJAF COc1cc(Cl)cc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 26485689 BOXMLADZYBZPKU-OTGIWPJISA-N 488.072 4.889 0 1 JJAF O=C(O)COc1c(-c2nnn[nH]2)sc(-c2cccc(NC3CCCCC3)c2)c1Br 28887020 GGWJSVUFTBIKOO-UHFFFAOYSA-N 478.372 4.566 0 1 JJAF CC(=O)N1CCC[C@@H]1c1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1 29207795 LCBARKRWIBDRGF-XMMPIXPASA-N 487.556 4.878 0 1 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CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95592705 AZATXJJWSCICCL-IDFSFLATSA-N 493.688 4.948 0 1 JJAF O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc2ccccc12 100043186 NZUWGBRHIBWJBZ-GUKAZZPRSA-N 469.545 4.700 0 1 JJAF CC[C@H](C)C(=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O 103171757 NZUVNIFDHVYNAE-AXSAHRJFSA-N 488.621 4.885 0 1 JJAF CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H](O)C[C@@H]2[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 103257625 ZUDPSKXRYDNMTA-BIJMGBHNSA-N 488.709 4.850 0 1 JJAF COc1ccccc1CN1CC[C@@H](C(=O)N(Cc2cc(F)c3c(c2)OCCCO3)CC(C)C)C1 114100063 LWIUAAFMSATBNR-JOCHJYFZSA-N 470.585 4.502 0 1 JJAF CC(C)(C)CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117338527 TXJOGYWXAOFQPJ-DEOSSOPVSA-N 491.097 4.993 0 1 JJAF C[C@H](NC(=O)CNc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1 117512208 XCGOFXSJHBHNTE-HNNXBMFYSA-N 453.468 4.943 0 1 JJAF 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CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@]2(C1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963224459 CJFSSOGIMIAGDH-WKJFVQFFSA-N 491.563 4.593 0 1 JJAF O=C(NCCCN1CCCC1=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772585140 BHFJXDNUTQVUSD-WYMLVPIESA-N 480.572 4.614 0 1 JJAF COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Oc2nc3cc(Cl)ccc3nc2C)cc1 1772608346 KCFTYMTUDZMRRB-QHCPKHFHSA-N 475.932 4.898 0 1 JJAF COc1cc2ccccc2cc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccnc1)C3 1857554389 BWKVOBSKNFNNHP-QFIPXVFZSA-N 482.609 4.710 0 1 JJAF Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCC(C)C)C[C@H]2c2ccccc2)cc1 1857568260 KURRARJGGLHLPE-XPWALMASSA-N 461.649 4.979 0 1 JJAF COc1cc(N2CCCCC2=O)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857612482 POTGZPRTWMEZJA-UHFFFAOYSA-N 480.956 4.523 0 1 JJAF COc1ccc(CC(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)cc1 2356740611 VMYKKNLJTUSBJE-USMZPJCTSA-N 454.592 4.587 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCN1CCCC1=O 4214958 JNRIPCGINVKXKH-FCHUYYIVSA-N 451.970 4.622 0 1 JJAF Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)ccc23)cc1 9406340 WKCFUXZOACNZTM-UHFFFAOYSA-N 470.554 4.716 0 1 JJAF O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1 13452461 YJMZMRGHNASRLZ-UHFFFAOYSA-N 485.401 4.737 0 1 JJAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cc(O)cc(O)c3)[nH]c(=O)c12 13585205 IAEDTIBMQBGVIX-UHFFFAOYSA-N 465.724 4.633 0 1 JJAF O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(F)cc2)c1 13643362 PQLDYDZUMUCCQC-UHFFFAOYSA-N 451.517 4.628 0 1 JJAF N=C(N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1 13797401 APLBUSRQDBJWAR-UHFFFAOYSA-N 481.516 4.878 0 1 JJAF Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CCNCC6)c45)ccc32)c1 28901095 TVMGXFANDKLGPL-UHFFFAOYSA-N 485.567 4.526 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)c2cccnc2)C1 29044068 DOZVEMLZTNCJCJ-IYBDPMFKSA-N 472.383 4.564 0 1 JJAF O=C(c1cc2c(cc1Br)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1 29054575 MUGUIPZHIXFYJB-UHFFFAOYSA-N 466.331 4.594 0 1 JJAF CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-n3ccnc3)nc2NCC(F)(F)F)c(F)c1 40880865 QIHITHOIUNZULD-UHFFFAOYSA-N 490.864 4.566 0 1 JJAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3cc(Cl)ccc3c2s1)C(=O)O 71296792 DNSIVPJNRUSHDP-USVHUCMKSA-N 460.964 4.571 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1F)N(CCCN)C(=O)c1ccc(C)cc1 72118558 NPFWPRSLXJQSMA-QHCPKHFHSA-N 492.620 4.896 0 1 JJAF NC(=O)CC[C@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 95552054 UUKFVUOPQKDXFC-HSZRJFAPSA-N 468.446 4.856 0 1 JJAF NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1ccccn1)[C@H]1CCCc2cccnc21 103242171 HJLXLTVQHZGORL-IZLXSDGUSA-N 455.650 4.522 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3ccccc3OC)[C@@H](C(=O)OCC)C(O)=C2[C@H]1c1ccccn1 103351341 OHFDSMZYBXSWEI-QFWMQHCXSA-N 490.556 4.644 0 1 JJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267776 RXBICYQKAFJEML-KAYWLYCHSA-N 464.654 4.607 0 1 JJAF CNC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1 117955863 SHZHEPRQYIFIJE-DEOSSOPVSA-N 487.648 4.570 0 1 JJAF C[C@@H](CCc1ccccc1)[C@@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1 148801955 ZECQOPFVRSEFGC-XMUVQSOXSA-N 477.573 4.801 0 1 JJAF CC(=O)OC[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169302368 NINJYUUIBJCPFX-NRXVPKRKSA-N 460.655 4.692 0 1 JJAF CC(C)NC[C@H](O)COc1c(C(C)(C)C)cc(S(=O)(=O)c2ccccc2)cc1C(C)(C)C 169318962 ROZIYILSQIOULZ-IBGZPJMESA-N 461.668 4.852 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C 169326475 BYFBIHGWAJPFIB-BTYIYWSLSA-N 481.519 4.692 0 1 JJAF CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2c(F)cccc21 169703203 BXABTEWCRRNKHC-UHFFFAOYSA-N 466.488 4.680 0 1 JJAF CC1=Nc2ccnn2[C@H](c2cc(Cl)ccc2Cl)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720852 URIQQAITZKQZMQ-DHIUTWEWSA-N 486.378 4.989 0 1 JJAF S=C1N=C2/C(=C/c3ccc(Br)cc3)CNC[C@H]2[C@H](c2ccc(Br)cc2)N1 169729958 LUIJCZNEVPXBMB-UMYNOAJGSA-N 491.252 4.885 0 1 JJAF CCNc1nc2cc(F)c(OC)cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12 201615843 MNSIIAVQCFPATP-UHFFFAOYSA-N 465.525 4.826 0 1 JJAF O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1 205064638 WJGXLXFAHRGBAW-NRFANRHFSA-N 464.909 4.735 0 1 JJAF C[C@H](CC(=O)N1CCc2ncsc2[C@@H]1c1cc(Cl)ccc1OCC(=O)O)c1ccccc1 206925162 ZUYNPZGTNNRWQG-CMJOXMDJSA-N 470.978 4.928 0 1 JJAF O=C1[C@@H]2[C@H](C(=O)N1c1ccc(OCc3ccccc3)cc1)[C@H]1c3ccccc3[C@H]2[C@@H]2C=CC=CN21 299884704 UHZIXWSEHARNKF-OBBCHVIHSA-N 460.533 4.977 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccnc(Br)c3[nH]1)C(=O)OC2 586916132 VUJZBJXCXJOGJW-WCIBSUBMSA-N 472.339 4.535 0 1 JJAF COC(=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1OC 587053260 BVEYICKNYVFGDZ-UHFFFAOYSA-N 458.301 4.542 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c12 587068645 WLEURNDRPGYWNO-UHFFFAOYSA-N 467.938 4.579 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2c1 587113856 VMAMTKMLXUGHMC-KRWDZBQOSA-N 490.507 4.634 0 1 JJAF COc1ccc([C@]2(Cc3ccncn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587348225 QYOUXDQJKIMARB-VPUSJEBWSA-N 456.473 4.827 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccc(OC(C)C)cc4Oc4ccc(C(=O)O)cc41)[C@@H](C2)C3=O 587452218 JVGQQRPPADNCEM-DCFHFQCYSA-N 458.466 4.978 0 1 JJAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCc1ccc(C(=O)OC)o1 587452585 FLCGUSCVZHUJKU-CJAUYULYSA-N 464.470 4.541 0 1 JJAF CN(C)/C=C/c1nc(O)c(Br)cc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587504327 RFNAXUWNAQRKMF-YSESTWPTSA-N 457.368 4.841 0 1 JJAF Cc1ccc([C@]2(c3c(N)sc4c3CCS(=O)(=O)C4)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530578 FWAZYTPPFGEHBC-MHZLTWQESA-N 493.650 4.897 0 1 JJAF Cc1ccc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCOCC3)nc2c1 587595019 OCTAWMACXNNQRO-IGKIAQTJSA-N 468.509 4.788 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2cccc(Br)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587676213 DAMAAAZLJXBUGH-XAAFQQQXSA-N 485.191 4.938 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)cc2)(c2cncnc2)N1 587685006 XDOUUTNJSJXDAL-MPBGBICISA-N 477.175 4.967 0 1 JJAF COc1ccccc1[C@]1(CC(=O)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705083 LKYGCQRNWAVRBS-WLRWDXFRSA-N 460.265 4.896 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OCc3ccccc3)C[C@@H]2F)N1 587736485 ARGYBXOLIRNRSM-VQUVXCFPSA-N 465.338 4.698 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587791564 GLSLUDQACCRQQJ-LMKMVOKYSA-N 488.445 4.983 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794260 GKDHAFGLYIQNLE-NPMXOYFQSA-N 462.359 4.505 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CC(C)(C)O2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587829230 BGPAEEXZPMWBMM-AMXDTQDGSA-N 450.348 4.944 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)N1 587839762 IJVVLMXFHXHBKY-DMZKTXOQSA-N 493.398 4.722 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)N1 587843643 TZAUVZRNVXXBSP-MPBPYYHOSA-N 472.395 4.806 0 1 JJAF Cc1ccc([C@@]2(CCC(=O)CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587848663 PBYOZVNISKRBLW-LAJNKCICSA-N 468.388 4.950 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(F)c(C)c3[nH]2)cc1 587953908 VYJKIAVQRBQYIA-GOTSBHOMSA-N 490.487 4.836 0 1 JJAF Cc1c(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)c(F)c2)nnn1-c1ccc(F)c(F)c1 653728671 HVMJBUZHONDQFI-UHFFFAOYSA-N 464.407 4.866 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C 653907628 REKYPXVTLUHSRC-YASPFACXSA-N 474.726 4.937 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccn2)(c2ccccc2Cl)N1 962704090 UFOGQIOVMJAFLH-GHTZIAJQSA-N 450.819 4.784 0 1 JJAF Cn1nc(-c2ccccc2)c([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1Cl 962713125 NVNBREUUGCAXAO-QAPCUYQASA-N 453.823 4.587 0 1 JJAF CC(=O)Oc1cccc([C@]2(c3ccccc3F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962730135 LVMUAMWDYFGSEW-VWNXMTODSA-N 457.423 4.689 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962951615 FQJOJVNAJTTZIJ-VMXDCPSBSA-N 466.544 4.685 0 1 JJAF CC(C)NC(=O)Cn1cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962963557 XPVNYFRLORZFGU-VWLOTQADSA-N 485.550 4.926 0 1 JJAF Cc1nn(-c2ccc(F)cc2)cc1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172726 CZHNORBEBGIAFX-OALUTQOASA-N 453.823 4.680 0 1 JJAF O=C(N1CCCC[C@H]1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1 1772597898 UEELPDUETDSIAP-VWLOTQADSA-N 488.538 4.906 0 1 JJAF CN(C)c1cccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772600598 LUMPLOSXCWXDHL-UHFFFAOYSA-N 462.638 4.666 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1cccc(F)c1)CC3 1772635534 DBWPECXGRDJSFB-NRFANRHFSA-N 470.573 4.841 0 1 JJAF Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3c(F)cncc23)c1 1772651672 GWHBTXYPXPOISG-UHFFFAOYSA-N 488.445 4.545 0 1 JJAF O=c1cc(-c2ccc(OCCOCCn3cc(CNc4ccccc4)nn3)cc2)oc2ccccc12 1857650064 XMGITFJFRDENEG-UHFFFAOYSA-N 482.540 4.759 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356617907 WYSCHOWKFGZWEY-FOXSTVDASA-N 456.623 4.508 0 1 JJAF COc1ccc(NC(=O)N2c3ccc(OC)cc3[C@@H](NS(C)(=O)=O)[C@H](C)[C@H]2c2ccccc2)cc1 96018428 HRCFNSDOXRSBOX-HDBFHEOPSA-N 495.601 4.724 0 3 JJAF O=C(NCCCCCCNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCc2ccccc2C1 13443340 DJXTUUAMOANQPB-DEOSSOPVSA-N 464.631 4.600 0 1 JJAF CN(C[C@@H](CCN1CCN(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 13479383 XUUJYYZQRHZSHJ-XMMPIXPASA-N 498.092 4.957 0 1 JJAF CC(C)(O)c1ncc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1 13521184 BYSKIWHDPMLGRE-GOSISDBHSA-N 476.545 4.911 0 1 JJAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2cccc(OCc3ccccc3)c21 13737519 GICSEUMPYUINDH-BKMJKUGQSA-N 486.597 4.732 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@](CCc3c[nH]cn3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 13863254 DFAQHFYOQRXCPI-RCZVLFRGSA-N 458.624 4.512 0 1 JJAF COc1cc([C@H]2OC=C(c3cc4cc(O)c(C(C)=O)cc4o3)C[C@H]2COC(C)=O)ccc1O 14680363 LRCVZTUZPOPXCV-AVRWGWEMSA-N 452.459 4.737 0 1 JJAF biogenic COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)ccc1OC(C)C 15954278 JZZMVWFHXBJSRA-QDPGVEIFSA-N 487.600 4.591 0 1 JJAF biogenic COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1 22924582 DZFNPOZRQHNAAX-NHCUHLMSSA-N 456.652 4.928 0 1 JJAF CCC1(CC)C(=O)N([C@H]2OC(=O)N(c3ccc(C)cc3)C2=O)[C@H]1Sc1nc2ccccc2o1 28462458 ZGHYQHQLELXGJM-FPOVZHCZSA-N 465.531 4.713 0 1 JJAF CN1CCN([C@H](CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccccc2)CC1 28646183 PPOPMJMQVHENPH-WJOKGBTCSA-N 470.705 4.769 0 1 JJAF O=C(/C=C/c1ccc(F)c(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1 29045429 LYLLAMGMIKFFHN-DBXZWAMYSA-N 493.598 4.938 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)/C=C/c3ccccc3)c3ccccc32)CC1 36089492 SRVIPQXGTQCEKQ-SDNWHVSQSA-N 471.992 4.862 0 1 JJAF O=C(Nc1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O 38149873 JMKYNJVJUWFQSD-UHFFFAOYSA-N 474.580 4.564 0 1 JJAF CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 45335209 RIUBYVIQQWWKMP-UHFFFAOYSA-N 483.403 4.607 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C 58541288 MDDQIOXYIZYHFT-VFNWGFHPSA-N 481.519 4.692 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCCO3)c2)CCCCC1 62224464 ABEHCBWGIABROV-VJGNERBWSA-N 486.603 4.674 0 1 JJAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccc(OC)cc23)C1 72176351 XSOJWTCKJJXONV-UHFFFAOYSA-N 495.826 4.935 0 1 JJAF COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCCCc3ccccc3)c2cc1OC 82118637 KGUUNOHZQISGQV-UHFFFAOYSA-N 489.576 4.517 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(-c3ccccc3)cc2)C1 82153822 QQTKXXHLHLJMOO-OYRHEFFESA-N 456.590 4.765 0 1 JJAF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(-c4ccccc4)cc3)n2)C1 82159593 HGSCYUCECDGUJE-NHCUHLMSSA-N 456.590 4.765 0 1 JJAF COc1ccc(C(=O)c2cc(NC(=O)c3cc4ccccc4s3)ccc2NC(=O)C(=O)O)cc1F 84634161 ZFHBCYRCXWZYRJ-UHFFFAOYSA-N 492.484 4.555 0 1 JJAF CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(C(=O)OC(C)(C)C)cc1 95603675 VBYJTRFNBJLDLQ-UHFFFAOYSA-N 451.523 4.508 0 1 JJAF O=C(CCC(F)(F)F)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636947 BORPHMMNHAAWSE-KDURUIRLSA-N 453.549 4.637 0 1 JJAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3noc(C(C)(C)C)n3)cc2F)CC1 103225261 KJRGMGDNLGNNMF-XMMPIXPASA-N 493.627 4.905 0 1 JJAF CCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145468712 OXBLDNUMLBFYCX-KXBFYZLASA-N 452.532 4.683 0 1 JJAF CCC(CC)(CO)c1[nH]nc2c1[C@H](c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O 169696887 CPRIYILBXUAUBQ-DEOSSOPVSA-N 472.545 4.873 0 1 JJAF CCN1CC[C@@H](Nc2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)[C@@H](F)C1 224292416 VJXHCZIVPLNTHN-LOSJGSFVSA-N 461.647 4.519 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1CC[C@H]2C1(C)C 253641016 NRFVHILMGOCPMC-MNUBTZBHSA-N 497.599 4.621 0 1 JJAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCc2ccccc21 299879950 LMUXTSQRQGWLFY-IEZKXTBUSA-N 493.673 4.787 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccc(-c2cn(C(=O)OC(C)(C)C)c(=N)[nH]2)cc1 473115010 QMJJUWFGTHBCCU-SFHVURJKSA-N 457.575 4.557 0 1 JJAF Oc1c(Br)ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586985173 KZODBWNKIRPPQW-MRXNPFEDSA-N 451.162 4.979 0 1 JJAF CCn1cc(Br)c(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)n1 586999574 BIKGJLWHVOKRQL-UHFFFAOYSA-N 452.072 4.914 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587080035 KFXNHAZYGMKZGD-OAQYLSRUSA-N 455.923 4.702 0 1 JJAF COC(=O)c1cccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c12 587130232 PWAKUSIWJOVVSZ-UHFFFAOYSA-N 491.502 4.666 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@](F)([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587339277 YLARTRQWQFQJLT-BUUDZMLXSA-N 459.489 4.998 0 1 JJAF COc1cc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(OC)c1OC 587355540 YJFMUGHVPIAGCZ-SHQCIBLASA-N 496.487 4.676 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(CN1C(=O)c4c(sc5c4CCCC5)N/C1=C\Cl)[C@@H](C2)C3=O 587453607 RMFRKYODTSVTKB-FWUJQAFESA-N 470.978 4.747 0 1 JJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(I)c1OC 587509318 RFKSJTDIUDIMPQ-GOSISDBHSA-N 464.299 4.894 0 1 JJAF CN(C)/C=C\c1nc(O)c(Br)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542169 XLPMFDDYENRKHB-RBTSSEDGSA-N 497.345 4.665 0 1 JJAF Nc1ccccc1C(=O)OC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576234 GECFBVLXLVPGML-RBJSKKJNSA-N 467.477 4.689 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587582872 ONIFUDVADJMRCS-SHQCIBLASA-N 473.525 4.875 0 1 JJAF CCCn1cc(Cl)c(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)n1 587666444 YOEMYDYPLCACHO-UHFFFAOYSA-N 479.968 4.564 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)n3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC 587669121 RJPSTAIZQCWORH-HNNXBMFYSA-N 466.925 4.612 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 587863867 CJWPAKXKMCEZAO-HNNXBMFYSA-N 461.415 4.800 0 1 JJAF Cc1cc(C(=O)N[C@@H](CNCc2cc(C)c(OCC(F)(F)F)cc2C)c2ccccc2)no1 653846204 HLXDPVXTEBHJTE-NRFANRHFSA-N 461.484 4.802 0 1 JJAF COC(=O)c1cc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cn1-c1ccccc1Cl 962630683 NUGZAMLSZNWKAY-MYYSRTQBSA-N 454.954 4.900 0 1 JJAF O=C(O)c1cccc2c1CCN[C@]2(c1ccc(C(F)(F)F)cc1)c1cccc(C2OCCO2)c1 963124397 QEAGKDJALFCFRV-RUZDIDTESA-N 469.459 4.887 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)CC(=O)Nc1cccc(C(F)(F)F)c1 963135067 CYRKSMLJDFDTNY-QVKFZJNVSA-N 499.511 4.652 0 1 JJAF COc1ccc(N(Cc2ccc(Cl)cc2)C(=S)NCCCn2cncc2C)cc1OC 1857618271 COYJQDCYEDVOPS-UHFFFAOYSA-N 459.015 4.834 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2OC)c1 769030 GSZGSWUVVHVJJT-AOYPEHQESA-N 494.975 4.817 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCC(C)(C)CO 4216619 GXAUPMUQFKTDOX-RTWAWAEBSA-N 499.446 4.615 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4296740 YONKAZALLIKYHP-SQOVJYTMSA-N 496.966 4.689 0 1 JJAF O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2F)cc1 13194639 VJWWYKWLEPMNKD-QFIPXVFZSA-N 465.864 4.889 0 1 JJAF COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)cc1OC 13441302 GDILZWFRCXVWFM-UHFFFAOYSA-N 451.567 4.512 0 1 JJAF CCCc1c(C(=O)OC)c(OC)cc2cc3c(c(O)c12)C(=O)[C@@](C)(CCC(C)=O)C(=O)C3(C)C 15252584 AITWXNHDVPTAIR-HHHXNRCGSA-N 468.546 4.712 0 1 JJAF biogenic COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)[C@@H]2OC(C)=O 15262540 GRHNKVUUWRVFMM-BYVOGVQKSA-N 458.507 4.549 0 1 JJAF biogenic COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4C[C@@H](OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 19795909 CCIZHVYHJSDEGH-QODAQTOMSA-N 484.589 4.810 0 1 JJAF in-vitro CC(=N)N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1 28093910 JRBPESDUWUDPLN-UHFFFAOYSA-N 454.578 4.671 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(C)(F)F)oc4c3CC2)n1C 29127485 YBTBFDQBPQHZEV-UHFFFAOYSA-N 488.564 4.614 0 1 JJAF O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1 35802620 ADXBHAQACCRLQO-UHFFFAOYSA-N 492.929 4.704 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)cc1 45302912 YOWNVRCVPXTYHF-UHFFFAOYSA-N 480.630 4.981 0 1 JJAF O[C@H](CO[C@H](c1ccccc1)c1cccc2ccccc12)CN1CCN(c2ccccn2)CC1 49089003 RGLVMZCURNVYNU-ABYGYWHVSA-N 453.586 4.524 0 1 JJAF O=C(N[C@H](COCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(Nc2ccccc2)n1 82085975 CEOLHCKYDFFREQ-HSZRJFAPSA-N 492.645 4.898 0 1 JJAF COc1cc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82187798 OUBDYKMBQSEPLW-XLIONFOSSA-N 459.550 4.602 0 1 JJAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CCC3CC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260744 OSPHAHIBRVAQIH-ZJSXRUAMSA-N 497.488 4.692 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cs3)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598509 CJRVRTOYJJFMCM-IYBDPMFKSA-N 477.677 4.781 0 1 JJAF COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)[C@H](C)C(=O)NC3CCCC3)cs2)cc1OC 95755312 OJUHJIJXTYONBF-GOSISDBHSA-N 499.677 4.978 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1 98082125 LEBSHPPQRYYTOU-NRFANRHFSA-N 468.648 4.975 0 1 JJAF NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12 113198251 FYEWVKCORNQLFP-UHFFFAOYSA-N 468.340 4.866 0 1 JJAF in-vitro C[C@@H](Nc1cccc(Cl)c1Cl)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737359 KAIVQYRIGMBBOF-CQSZACIVSA-N 490.387 4.811 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169364804 MDSHXUNGGPYAOM-QAFWTJKCSA-N 491.672 4.507 0 1 JJAF O=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccc(Cl)cc1 195481048 KXYYTQSPIIGMJY-FKBYEOEOSA-N 482.968 4.989 0 1 JJAF CC(C)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(C(F)(F)F)c(F)c3)[C@H]3CCCN3)cc2n1 207574729 JYEXVJLIAPTLGM-CTNGQTDRSA-N 475.490 4.831 0 1 JJAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)NC3CCCCC3)c(OC)c2)cc1OC 210727241 MITNANKEWOEAIE-RBBKRZOGSA-N 497.588 4.708 0 1 JJAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](c1ccccc1)(N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)N2 219396090 LLCFEOUEEPVHJY-LYZGTLIUSA-N 488.588 4.753 0 1 JJAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2NCCc2ccc(Cl)cc2)CC1 299855047 CSXAGJGQUQIUJB-UHFFFAOYSA-N 491.035 4.601 0 1 JJAF Cc1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2c1 586945211 BJDWIZPRERVKFJ-UHFFFAOYSA-N 468.423 4.902 0 1 JJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cs1 587019598 QPAONEZESKGIGN-UHFFFAOYSA-N 489.193 4.877 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1 587107230 HRVQSFMNURAAQI-UHFFFAOYSA-N 461.465 4.982 0 1 JJAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(F)cnc(Cl)c4[nH]2)cn3C2CC2)C1 587173673 ZXVAZANZAUEDHN-GFCCVEGCSA-N 484.938 4.524 0 1 JJAF O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(-c3cc4c5c(cccc5n3)CC4)c2)CC1 587216768 LNRBMELDEMGNTQ-UHFFFAOYSA-N 498.604 4.808 0 1 JJAF O=C(N[C@@H](c1ccccc1)c1nc2ccc(I)cc2[nH]1)c1ccccc1 587221157 UCESLOSCQFNDBY-IBGZPJMESA-N 453.283 4.687 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N3CCN(C(C)=O)CC3)c(Cl)c1)CC2=O 587460539 HESCTCGOQYXVEE-VWLOTQADSA-N 456.970 4.547 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(Br)c(Cl)c12 587540314 NEJNXDWSNOVYLM-IERDGZPVSA-N 472.678 4.617 0 1 JJAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c2O1 587551454 FNNICIDORFUQSC-JPYJTQIMSA-N 471.248 4.917 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)c1 587588098 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AGZYQIIURIUQIR-XDJHFCHBSA-N 450.558 4.632 0 1 JJAF CC(C)(C)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772608438 VDDYIZOWNZUUSI-UHFFFAOYSA-N 458.484 4.997 0 1 JJAF N=c1[nH]c(CCc2nc(-c3ccc(COc4ccccc4-c4csc(=N)[nH]4)cc3)no2)cs1 1857547173 PHWHHNYYIJHORV-UHFFFAOYSA-N 476.587 4.506 0 1 JJAF COc1ccc(-c2nc(=O)n(Cc3c(C)noc3C)c3sc4c(c23)CCN(C(C)C)C4)cc1 1857570752 MOJLLYIKCBRLGP-UHFFFAOYSA-N 464.591 4.553 0 1 JJAF COc1ccc2[nH]cc([C@H]3CC(=O)N(CCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1 1857577050 FYTPHDFJHKEPES-HSZRJFAPSA-N 484.600 4.770 0 1 JJAF CCc1nc(-c2cccc(C(=O)NCCCCc3ccccc3)n2)n(-c2ccc(OC)cc2)n1 1857586671 ZTSRVOGWSPEYTD-UHFFFAOYSA-N 455.562 4.653 0 1 JJAF Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)c(F)c5)ccc4=O)cc3)ccnc21 1857630628 FEMOPIXONKXLQG-UHFFFAOYSA-N 489.894 4.956 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)C[C@H]3CC[C@@H](CO)[C@@](N)(C2)[C@H]31 2356839906 PGXVBRBACJQNKD-JJQHVKSWSA-N 468.706 4.518 0 1 JJAF C[C@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1 61905026 FOXFOOXSCJZNMC-JOCHJYFZSA-N 458.392 4.708 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204921 GUVFTZOTMZXVKL-RSEQLOHWSA-N 482.939 4.819 0 1 JJAF CCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682631 ZVJPTTYECVNKHY-UHFFFAOYSA-N 456.427 4.838 0 1 JJAF CC(C)(C)c1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1 13747124 YXQGBVQXSRXGCH-UHFFFAOYSA-N 450.652 4.926 0 1 JJAF O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2 13761690 BTSZECOXOABUSQ-OAQYLSRUSA-N 486.615 4.804 0 1 JJAF N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O 13912563 BCMKQOREHHIJIN-RJVBPIPUSA-N 457.526 4.676 0 1 JJAF COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)nc3)c2cc1OC 35833600 OFSUNBICLAXORV-UHFFFAOYSA-N 460.515 4.566 0 1 JJAF CCc1cccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64549015 CBIPUOCUMCGWSC-QHCPKHFHSA-N 488.657 4.919 0 1 JJAF O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12 72126973 PBCDTRNGAOFYSC-UHFFFAOYSA-N 491.530 4.704 0 1 JJAF O=C(N[C@H](COCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3ccccc3c2)n1 82085949 HVDRYIQCGNWUAT-RUZDIDTESA-N 495.535 4.719 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCc2ccccn2)cc1 82179847 XRXAXIPUUFVXQQ-UHFFFAOYSA-N 492.583 4.962 0 1 JJAF CCOC(=O)c1cn(CP(=O)(OC(C)C)OC(C)C)c2ccc(Br)cc2c1=O 84687208 LPRQUTXEJFXWEK-UHFFFAOYSA-N 474.288 4.941 0 1 JJAF CO[C@@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 95616230 MGKMRLCEVNKWSE-IZZNHLLZSA-N 476.916 4.602 0 1 JJAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5 100949005 RZYIZTFGVJVPEF-UGIQSDBZSA-N 473.613 4.573 0 1 JJAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)N(C(=O)c3ccco3)C2)c1 104628582 WMHOCSIJTJUENR-HALJKDEYSA-N 480.605 4.515 0 1 JJAF O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2nccc(Cl)c12 113506333 OIHDPIDRJUSYHZ-UHFFFAOYSA-N 483.830 4.805 0 1 JJAF CC(C)N1CCC(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 113527060 IQUDLJFGRYAYDQ-UHFFFAOYSA-N 475.641 4.975 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@@](CCc3cnc[nH]3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169716948 DFAQHFYOQRXCPI-DHLKQENFSA-N 458.624 4.512 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H](O)[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)/C=C/CC(C)C)[C@@]1(C)C[C@H]3O 255285237 YTZNMHGTJZDBQX-JRWYVCINSA-N 476.698 4.872 0 1 JJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@@H]1[C@H]3NC(=O)CCC12OCCO2 299839053 XDDMNRUDMQVKPX-YGPHFNFMSA-N 485.665 4.622 0 1 JJAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 299877472 HIYQYFLAFZOVHL-RVCNYPJRSA-N 495.494 4.738 0 1 JJAF COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(COc4ccccn4)cc3Cl)c2c1 473083948 DLPXGJYWIQSIOJ-UHFFFAOYSA-N 473.920 4.830 0 1 JJAF Cc1cccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 473084588 SKDHJJHOJUQWBV-PUAOIOHZSA-N 480.540 4.526 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cc5c(C=O)ccc(OC)c5o4)nc3c2)cc1 586903649 KPQWGEUWDDUEHI-UHFFFAOYSA-N 477.498 4.607 0 1 JJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Oc4ccc(C(=O)OC)cc4)ccc3[nH]2)cc1 586938549 KIGVXBOUTLSQFD-MRXNPFEDSA-N 479.558 4.886 0 1 JJAF Cc1c(Br)ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc12 587000089 LWKKYNWCNLACNK-UHFFFAOYSA-N 450.086 4.875 0 1 JJAF CC[C@@H](c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)n1cc(I)c(C)n1 587184232 GDBVBSDJNAPKIT-IBGZPJMESA-N 472.334 4.503 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)nc2c1 587233633 RZKFILODTBOSJC-TZMCWYRMSA-N 452.349 4.663 0 1 JJAF O=C(c1ccc(OC(F)(F)F)c(Cl)c1)c1c(CO)oc2cc(Br)cnc12 587275929 HFLMGGIUMKTETP-UHFFFAOYSA-N 450.594 4.866 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345023 OMSDMMJNHFYXBV-MNDLBQGCSA-N 471.525 4.675 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C=C(CO)OC=C2OCc2ccccc2)[C@@H]1c1ccc(F)cc1 587349841 GBSSZOJXIMMFGI-VPUSJEBWSA-N 460.457 4.594 0 1 JJAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351534 UXISRPRZONSMAV-XNMGPUDCSA-N 462.473 4.942 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1c(Cl)ccc(F)c1Cl)CC2=O 587464827 APQRYHUDDYFNBG-QFIPXVFZSA-N 469.292 4.784 0 1 JJAF Cc1ccc([C@@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587614637 TYEIMAJCCSSELH-WIOPSUGQSA-N 466.511 4.833 0 1 JJAF CCOc1ccc(-c2nn(-c3nncc(-c4cccc(OC)c4)n3)c(=O)c3ccccc23)cc1OCC 587669329 JTCCFSFQNDEMMW-UHFFFAOYSA-N 495.539 4.711 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587683261 OHBJMGJGBOZNLE-HUTHGQBESA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccsc32)N1 587709262 JUBYEXYVHVLSES-GHRXZXLISA-N 463.294 4.551 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc(I)c2)N1 587738171 KVGWVEASWGCBLP-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccccc1C(N)=O 587751173 WRWLSTIJTFJLJI-SHACYNPGSA-N 499.380 4.898 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808871 RBBBSTVHJUXHNE-MCMMXHMISA-N 466.347 4.638 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)n1cc(Br)cn1 587864289 NVIJZRMIIQUSEZ-LLVKDONJSA-N 457.250 4.828 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1ccc(N3CCCCC3)nc1)N2C(=O)OC(C)(C)C 962713153 TXWOEULYIWRHGO-UFHPHHKVSA-N 495.595 4.952 0 1 JJAF Cc1nc(SC[C@@]2(c3ccccc3F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)nc(O)c1C 962765105 MBDLZEAAFMXIRJ-WMZHIEFXSA-N 491.510 4.620 0 1 JJAF COc1ccc(Cl)cc1NC(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962928458 YNDDLPOWDXCSRA-NVQXNPDNSA-N 496.947 4.689 0 1 JJAF CCOC(=O)[C@@]1(c2c(-c3ccccc3)nc3ccccn23)NCCc2cc3cccc(OC)c3nc21 963059292 QLUPVAZKTVGCKH-GDLZYMKVSA-N 478.552 4.511 0 1 JJAF COc1cc(C(F)(F)F)cc(F)c1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963155606 YZYILIXZRBDPEO-SWLSCSKDSA-N 476.448 4.645 0 1 JJAF COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(c3)OCCO4)c1)cn2C(C)=O 1857749704 YEXZXANCTNBBKW-UHFFFAOYSA-N 486.480 4.699 0 1 JJAF Cc1coc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@H]4CCCN5CCCC[C@@H]45)c(C)c3cc12 2356617976 YQPOGECOHAIZMA-XXBNENTESA-N 450.579 4.730 0 1 JJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]([C@@H]2C(=O)[C@]3(C)CC[C@H]4CC(=O)[C@H]2[C@@]3(O)O4)[C@@]1(C)CCO 2356853409 RGHAZNQDJDLSGX-BCUGZROISA-N 460.655 4.548 0 1 JJAF Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)CC2)c(C)o1 4034707 MRHJNIMUABLZHR-NHCUHLMSSA-N 466.670 4.655 0 3 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 773270 TXMIBCGGQUEUAI-JKFKMHIGSA-N 487.358 4.944 0 1 JJAF N#Cc1cccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(OC(F)(F)F)cc3)c2=O)c1 25429857 ZLFCFMHSELVPIW-MJGOQNOKSA-N 494.473 4.937 0 1 JJAF biogenic CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@H]1C1=CC=CN(C(=O)Oc2ccccc2)C1 27730012 UIWGQRASZOTANU-BUANBSPESA-N 466.534 4.921 0 1 JJAF CCN(CC(C)(C)COC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 28765846 YMJMYCFMXCUQDQ-QFIPXVFZSA-N 455.595 4.775 0 1 JJAF CCCC(=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(=O)C[C@@]21C 36371006 FBRAWBYQGRLCEK-ZZQVZGFHSA-N 478.988 4.701 0 1 JJAF COc1cc2nc(N3CCOCC3)nc(NCCc3ccc(Oc4ccccc4)cc3)c2cc1OC 82130891 MATIKGXYUYPRMD-UHFFFAOYSA-N 486.572 4.931 0 1 JJAF CNc1nc(NCc2ccccc2Sc2ccccc2CO)nc2cc(OC)c(OC)cc12 82131731 YIPKZHQSYIMMCJ-UHFFFAOYSA-N 462.575 4.944 0 1 JJAF Cc1c(-c2ccc(CN3C(=O)[C@@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cnn1C 95590466 YMUXAUYNLWGRJT-MUUNZHRXSA-N 458.581 4.968 0 1 JJAF COc1cc(-c2nnc3n([C@@H](CO)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1 102945174 BXDUSYZPPIOYTP-QFIPXVFZSA-N 477.927 4.927 0 1 JJAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1 116257224 CEQBNUJPFJXLFR-QHCPKHFHSA-N 488.849 4.539 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](CO)(Cc5ccc(F)cc5)C4)cc23)ccn1 149337194 PRIQHVHPBJKELZ-LXFBAYGMSA-N 472.564 4.966 0 1 JJAF COc1cc(OC)c([C@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 169351158 NVTCCXAGHLOJEN-KBXCAEBGSA-N 478.376 4.553 0 1 JJAF CCCOc1ccc([C@@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 169689628 SLBDIKQCLJYYJF-DNQXCXABSA-N 488.496 4.683 0 1 JJAF CNC(=O)[C@@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 169703796 WSLITPBXEOZRTH-AEFFLSMTSA-N 453.949 4.875 0 1 JJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@@H]3CCC(=O)NC3)nn2-c2cccc(F)c2)c1 169707112 IGZDTQTVHXEQTO-MRXNPFEDSA-N 456.468 4.645 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CC[C@](CO)(Cc5ccccc5F)C4)cc23)ccn1 203719221 ZBEXXGAUVYTBCL-IDISGSTGSA-N 458.537 4.576 0 1 JJAF C[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc(OCCN4CCCC4)cc3)nn3ccnc23)n1 207417833 PRJDCCLEOAGUKT-NRFANRHFSA-N 483.620 4.998 0 1 JJAF O=C(N[C@H]1CC[C@H](Cn2cc(Cl)c(CO)n2)CC1)c1cc(C(F)(F)F)ccc1Cl 261138880 MRZCTSJNLTVOQB-AULYBMBSSA-N 450.288 4.690 0 1 JJAF Cc1c(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)oc2c1[C@@H](O)CCC2 586904423 WICIPQFQAVWPKV-SFHVURJKSA-N 457.939 4.955 0 1 JJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1 586941823 WZBGWCIPCNSWTP-VOTSOKGWSA-N 474.302 4.743 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(Br)c(F)c(F)c2[nH]1 586946452 QLHFFTUCCCTZOH-UHFFFAOYSA-N 490.376 4.872 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586958043 CHKZBTOBJXKAHP-YTTGMZPUSA-N 481.643 4.680 0 1 JJAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587000159 MYGXMDFCJPUUKC-UHFFFAOYSA-N 474.664 4.966 0 1 JJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(-n4ncc(C(=O)OCC)c4C(F)(F)F)cc3)nc2c1 587115473 VZTMQMYJJVANIB-UHFFFAOYSA-N 472.423 4.788 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587182450 PBSNMFBTZUIIOD-MRVPVSSYSA-N 452.243 4.894 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2Oc2ccc(S(N)(=O)=O)cc2)N1 587841105 PLGVDIBCEQOLLG-XMHCIUCPSA-N 491.382 4.652 0 1 JJAF CC[C@]1(Cc2nc3c(I)cnc(Cl)c3[nH]2)CC(=O)c2ccccc2C1 587961767 UBGNTOSLKDBLPP-LJQANCHMSA-N 465.722 4.984 0 1 JJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587971206 WDLMGAXPZIVJNY-HYBUGGRVSA-N 457.622 4.675 0 1 JJAF COc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2c2cc(OC)cc(OC)c2)c1 653733802 XVCYWAWJRLJBBH-DQEYMECFSA-N 464.514 4.850 0 1 JJAF Cc1ccnc([C@@]2(c3cccc(F)c3F)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962671157 SBNVPRNCJQPIDB-SVBPBHIXSA-N 459.496 4.607 0 1 JJAF CC(C)c1nn(C)c2c1[C@@H](c1c(Sc3nc4ccccc4s3)nc3ccccn3c1=O)NCC2 962916317 JKSXGXARNBRZTJ-QFIPXVFZSA-N 488.642 4.547 0 1 JJAF CCOc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C[C@@]21N[C@@H](CC)Cc2c1[nH]c1ccccc21 962947552 JSIVTZRHSUBFGZ-ZTPWUFSZSA-N 487.522 4.866 0 1 JJAF CCOc1cc([C@@H]2N[C@H](CC)Cc3c2[nH]c2ccccc32)cc(Br)c1OCC(=O)OC 962957002 ZFYIYEFPDKBKOZ-QRQCRPRQSA-N 487.394 4.895 0 1 JJAF C[C@]1(c2ccc(-n3cnc4ccccc43)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977410 PKTLBBAUEGZMCL-YADARESESA-N 453.876 4.820 0 1 JJAF Cn1ccc2c1CCC[C@@]21c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006986 ASXMUTAHDCBZQB-KCWPFWIISA-N 473.960 4.891 0 1 JJAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1C(=O)O 963469841 KREFRWZPDAYSQN-WIOPSUGQSA-N 484.508 4.506 0 1 JJAF CC(C)=CCC[C@H](C)[C@H](C)[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963684522 DXZUSSNMSRDTKB-OYRJNNPGSA-N 478.633 4.860 0 1 JJAF Cc1n[nH]c(C)c1-c1ccc2c(NC(=O)c3ccc(OCCN4CCCCC4)cc3)n[nH]c2c1 1772571776 DDUDSEBWUGDVDA-UHFFFAOYSA-N 458.566 4.687 0 1 JJAF C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1 1772615485 FSAPXEJFAWOTKO-UHFFFAOYSA-N 456.449 4.528 0 1 JJAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)cc1 2356416887 IWSGBLMAJRHAAW-QQJNOOCOSA-N 488.676 4.676 0 1 JJAF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(CCN)c[nH]c4c3)C[C@H]1[C@@H]2C(=O)OC 2356547136 ZOBHQOIVLKIBTQ-ZTUYAXTRSA-N 496.655 4.894 0 1 JJAF COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)N[C@H]3Cc1ccccc1 61921344 ONYPRVIKURZWHM-QHCPKHFHSA-N 477.520 4.583 0 3 JJAF CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95570475 OQCFILGPMYPZTQ-AMGIVPHBSA-N 458.643 4.895 0 3 JJAF CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1 201459192 FLVRDIHLFHAFRB-UHFFFAOYSA-N 463.477 4.883 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCCCC1)O2 777567 XMMCCUNVNZPUJG-ZEQKJWHPSA-N 494.632 4.771 0 1 JJAF COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCCCC1 3987588 NJOXEHZFYGYQTN-UHFFFAOYSA-N 453.970 4.865 0 1 JJAF CCOc1ccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)cc1 13676662 WPZACLGKYATVLS-UHFFFAOYSA-N 467.562 4.729 0 1 JJAF CSc1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1 14949005 DIBSNMAGIMNXLS-QGZVFWFLSA-N 459.587 4.655 0 1 JJAF CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O)C(=O)O 16032672 PJAHVPLUEXIBIZ-YEBMWUKDSA-N 465.477 4.812 0 1 JJAF biogenic COc1oc(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(C)cc3)ccc2c1Cl 27627842 FBYLSWLYCHHMHE-QFIPXVFZSA-N 490.943 4.743 0 1 JJAF CN(C)[C@@H]1CN[C@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1 28461426 MSYRPIBBKMBIGF-UPVQGACJSA-N 473.617 4.915 0 1 JJAF COC(=O)[C@H](C(=O)N1CCCC1)[C@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC 40891647 PWHCIMQLARPRNH-YADHBBJMSA-N 497.389 4.549 0 1 JJAF CC(C)C1=NCCc2ccc(NC(=O)c3cc(Nc4ncccn4)c4cc(C(=N)N)ccc4c3)cc21 43123247 WMUGTGQHSJITAD-UHFFFAOYSA-N 477.572 4.911 0 1 JJAF CN(C)[C@@H]1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2Br)C1 60326006 GEBGDUREUAWVPR-CQSZACIVSA-N 467.816 4.713 0 1 JJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(F)(F)F)c1 66264051 SGTLSXKBWGKVNM-UHFFFAOYSA-N 498.509 4.908 0 1 JJAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(OC)cc23)C1 72177011 HUCJHTPQRUAYRO-UHFFFAOYSA-N 451.375 4.826 0 1 JJAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3C(=O)CCc3ccc(F)cc3)CC2)c1 73167363 AIWWBAPMRKJMNF-AREMUKBSSA-N 494.582 4.651 0 1 JJAF CCCC[C@@H](CC)CNc1nc(NCCCN2CCCC2=O)c2cc(OC)c(OC)cc2n1 82131710 BPPZWCOOVRGYOE-GOSISDBHSA-N 457.619 4.700 0 1 JJAF O=C(OCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 95596492 MMYSIIRSPASJEJ-UHFFFAOYSA-N 492.522 4.527 0 1 JJAF CCOC(=O)c1sc(-c2ccccc2)nc1N1CCC(NCc2ccc(OC)cc2)CC1 103278130 NOCLNLUNIUUFJJ-UHFFFAOYSA-N 451.592 4.754 0 1 JJAF O=c1[nH]c(=O)n(Cc2ccccc2)c2c1[C@H](c1ccccc1Cl)C1=C(O)c3ccccc3C1=N2 103529202 BGHLBDOHWYDCOY-HXUWFJFHSA-N 467.912 4.787 0 1 JJAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 104561859 DISYLNNHNFWABL-XOZDAXMTSA-N 498.708 4.913 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc(N(C)C)c1 114100507 UYHKHOPTUUTBNU-HXUWFJFHSA-N 488.072 4.978 0 1 JJAF O=C(Nc1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1)[C@H](c1ccsc1)N1CCCC1 146803786 RPQWTANNYCPWND-SANMLTNESA-N 487.629 4.904 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1 206894711 ITHIBWRUHZTHJU-JKSBSHDWSA-N 468.962 4.538 0 1 JJAF N#CCOc1cc(-c2ccc(OCc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3)cc2)cc(F)c1F 224599365 MSJIZTRPYFAZLE-QHCPKHFHSA-N 492.478 4.802 0 1 JJAF O=c1c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@@H](c3ccccc3)CC2)nc(O)n1CCO 254133162 UPMSVRVKFZUGNY-BGYRXZFFSA-N 472.507 4.992 0 1 JJAF CCC/C=C/C=C\C=C\C(=O)O[C@H]1C(C)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@@H](O)[C@]13O)[C@@H](C)C[C@H]1[C@@H]2C1(C)C 255281707 XRKKWQJXMDOLJE-AMYIFEQRSA-N 480.645 4.862 0 1 JJAF COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc4ccccc4c23)n1 473117277 YEAPBAZIXWNNFS-UHFFFAOYSA-N 489.329 4.955 0 1 JJAF O=[S@](CCCc1nc2cc(Br)c(F)cc2[nH]1)c1ccc(Br)cc1 586957735 BALJSKDXPKNERV-HSZRJFAPSA-N 460.166 4.967 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(CCO)cc2[nH]1 586997362 QXWSTEYZAQZLKL-GOSISDBHSA-N 474.399 4.539 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4sc(Br)nc4C)[nH]c3c2)cc1 587013706 BKXZSZAXIGDVBM-UHFFFAOYSA-N 479.381 4.567 0 1 JJAF Nc1c(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cnc2c(F)cccc12 587176471 LVSASMCDRGIBEV-UHFFFAOYSA-N 467.913 4.954 0 1 JJAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361612 ZKMWVZCNKCTCTH-INNMJMHTSA-N 476.500 4.896 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc14)[C@@H](C2)C3=O 587450279 SLJRVWGRUICYEI-FNZWTVRRSA-N 459.523 4.684 0 1 JJAF O=C(O)c1ccc([C@@]2(Cc3ccccn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587589373 VCPXLVUUUHMYET-WNCULLNHSA-N 453.450 4.585 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c3cc(Br)ccc3nn2C)N1 587687535 UZEZFXPSZHHAGC-XYZCENFISA-N 453.153 4.861 0 1 JJAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587693813 FKMKBKOMYSDUQU-LAJNKCICSA-N 478.749 4.534 0 1 JJAF COc1ccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587720279 MHOKPGMFTDXKQG-FIKIJFGZSA-N 472.301 4.608 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2I)N1 587740930 YYYGIZUSMNEYRR-BTDLBPIBSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccccn2)(c2ccc(C(=O)O)cc2)N1 587775072 YSKLYFBDRKFFDD-QKFKETGDSA-N 455.327 4.702 0 1 JJAF OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1 653701096 WMJHXDWUTXRNRV-RTWAWAEBSA-N 477.552 4.933 0 1 JJAF O=C(O)CCC[C@]1(c2cccc3ccccc23)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631264 KDJAEKRMOVMQBQ-QPPBQGQZSA-N 473.447 4.836 0 1 JJAF CCOP(=O)(C[C@@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)OCC 962707620 IUGJAMZWXKUHAV-CTNGQTDRSA-N 455.413 4.842 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H]([C@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1 962713407 USOUBBYBEDGSPK-WRWOVEDNSA-N 450.407 4.910 0 1 JJAF Cc1ccccc1[C@]1(c2ccc(CN3CCOCC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730350 NJYZNARIFBRJDB-IAPPQJPRSA-N 494.557 4.765 0 1 JJAF C[C@@]1(c2cnc(Nc3ccc(Cl)cn3)s2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962732082 WLICTMYSJHWBOG-IFXJQAMLSA-N 452.889 4.844 0 1 JJAF CCc1ccc(-c2nn(Cc3ccccc3)cc2[C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962904987 WGTPUXWNRACAGL-RPLLCQBOSA-N 455.533 4.988 0 1 JJAF COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1OC2 1772582459 NMYOVRIVLWSZSN-UHFFFAOYSA-N 460.461 4.828 0 1 JJAF Cc1ncoc1-c1nnc(SCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C 1772613928 KLQDZSYTMPJBBU-DYESRHJHSA-N 463.529 4.769 0 1 JJAF CN1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1 1857539402 AOCLEMAZPXBCKF-UHFFFAOYSA-N 459.553 4.900 0 1 JJAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NCc3ccccc3)c3nc(-c4ccsc4)sc3C[C@@H]12 2356313310 ZACYUKBKRCAFKM-FHUWYTBFSA-N 496.698 4.994 0 1 JJAF CC=C[C@@H]1O[C@H]([C@H](O)C=CC=C(C)C[C@H](C)C=C(C)C=C[C@@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C 2356575135 CAYGMWMWJUFODP-MOADGTSFSA-N 456.623 4.981 0 1 JJAF CC(=O)O[C@H]1OC(=O)C=C1C1=CC=C2C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1CC3 2356652158 QUSIHXXYDCIMEL-QNXDMQMZSA-N 452.547 4.854 0 1 JJAF C[C@H](CCC(=O)NCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356755055 DRESLENCCSHVNH-QNUQWQDWSA-N 497.720 4.681 0 1 JJAF C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccc(Br)cc1 72136077 OMKNOZUOHMDXNP-PXDAIIFMSA-N 497.437 4.763 0 3 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN(CC)CC 4213524 FOAGEIDFFZZMLS-YADHBBJMSA-N 482.463 4.930 0 1 JJAF COc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3cccc(Cl)c3)c2C)c(OC)c1OC 8610933 CEGWDNCXCIYTAR-UHFFFAOYSA-N 486.996 4.863 0 1 JJAF CN1CCN(C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn34)C2)CC1 22940647 PDJARQSWGDDFHH-UHFFFAOYSA-N 489.627 4.687 0 1 JJAF in-vitro O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O 25408211 GAABTWIZGNJFEK-AEFFLSMTSA-N 475.511 4.875 0 1 JJAF biogenic CCCC(=O)c1c(O)c(C)c(OC)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O 32257408 KSPJWSCWSGSJRH-UHFFFAOYSA-N 460.523 4.699 0 1 JJAF biogenic Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1 43202932 AQJWACKPYCXBCF-SFHVURJKSA-N 493.571 4.909 0 1 JJAF CN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1 49070292 PWZXORMRRWDONZ-VQHVLOKHSA-N 471.630 4.723 0 1 JJAF O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1 64446832 CSFHAEWVRGIARV-UHFFFAOYSA-N 472.282 4.968 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccc(O)cc1 95678607 IFRWHSKAJVBXTO-KERYWQKISA-N 488.628 4.549 0 1 JJAF COCCOc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96176981 KVYQZIAMRWHCNO-QFIPXVFZSA-N 473.533 4.532 0 1 JJAF COC(=O)c1ccc(CSc2nc3c4ccccc4nc-3c(O)n2-c2cccc(OC)c2)o1 100705360 BPAUVWYAGYTZJU-UHFFFAOYSA-N 461.499 4.911 0 1 JJAF CCN(CC)C(=O)c1cc([C@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 116738212 VWTYNLODLZUBHL-INIZCTEOSA-N 485.531 4.563 0 1 JJAF CCNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F 169704645 MRXUUKFSBUFICA-UHFFFAOYSA-N 473.434 4.713 0 1 JJAF CN(CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 299879626 KZJMSTCPBKOGRQ-ILBGXUMGSA-N 492.963 4.983 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)C1 299881531 ODQKFXWYUCWHEG-PIPMEXSNSA-N 487.959 4.697 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2)cc1 586931152 MSNWEUXLKKLXHX-UHFFFAOYSA-N 481.887 4.777 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(C)C 586932612 HYGWJQJAPOLSJL-ZDUSSCGKSA-N 472.327 4.641 0 1 JJAF FC(F)(F)c1cc(Br)c2[nH]c(-c3cnn4cc(Br)cnc34)nc2c1 587006949 VBVONGMOEKOGQB-UHFFFAOYSA-N 461.039 4.816 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1O 587538158 CMOPQGXSGCQKII-XMSQKQJNSA-N 457.276 4.962 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(O)cc1OC[C@H]2c1ccc(O)cc1 587616452 KJFXIPGZUVMKFK-HPKXWHFBSA-N 468.461 4.837 0 1 JJAF CCOc1ccc(-c2nn(-c3nc(C)cc(C(F)(F)F)n3)c(=O)c3ccccc23)cc1OCC 587669512 SGCHOVHGVNRXEV-UHFFFAOYSA-N 470.451 4.967 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CCc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1OCC 587671666 PQZHRMJQKGIMKF-UHFFFAOYSA-N 486.524 4.863 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N)oc3ccc(Br)cc3c2=O)N1 587683635 OGJYZEAAGDLGCD-WNWIJWBNSA-N 482.147 4.663 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c(cc(F)cc32)CC[C@H]1C 587729341 HJSTXWHHBHMNNM-VXEWELBQSA-N 475.333 4.628 0 1 JJAF CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587760480 KKJJHXQTVDHUSA-GTAYFMOCSA-N 499.421 4.528 0 1 JJAF Cc1ccc(Sc2ccc(NC(=O)C[C@@H]3C(=O)N[C@H](c4ccccn4)N[C@@H]3C)cc2)cc1C 618012353 CAAZOUMGKMVXIU-WSUBETFTSA-N 460.603 4.601 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@]2(N1)C(Br)=COc1cc(Cl)ccc12)C(F)(F)F 962719360 XTIDPSKFBVSOLR-RDTXWAMCSA-N 458.661 4.858 0 1 JJAF N=c1sc(-c2cccs2)nn1C[C@]1(c2ccco2)c2c(F)cccc2C[C@H]2CCCN21 963099336 PDZJBQADLSMUBL-MWTRTKDXSA-N 452.580 4.849 0 1 JJAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@]3(N[C@@H](C)Cc4c(OC)ccc(OC)c43)C2=O)cc1OC 963605599 GNUNODVHUTYYPG-PDHIKYSRSA-N 489.568 4.510 0 1 JJAF O=C(NCCN1CCCC1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772602339 ZCQGPFDETDFEJW-ACCUITESSA-N 452.562 4.698 0 1 JJAF CCN(CC)CCCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O 1772605536 MIGSDWSKKLBQMA-UHFFFAOYSA-N 455.551 4.987 0 1 JJAF CCCc1nn(C)c2c(NCc3ccco3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 1857534553 BOPPEFZHOURQNK-ZHACJKMWSA-N 463.538 4.717 0 1 JJAF O=C(Nc1nc(-c2ccc(I)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1 1857635764 MXEWTOYEQGPYRB-UHFFFAOYSA-N 490.322 4.814 0 1 JJAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOCC2)c1 1857650333 XHXYGMZLRLAEDM-QFQXNSOFSA-N 477.649 4.847 0 1 JJAF Cn1cc([C@@H]2c3ccc(Cl)cc3C=Cc3sc(N4CCCCC4)nc32)c(S)nc1=O 1857750829 UHBLILMQKMUWJM-SFHVURJKSA-N 457.024 4.833 0 1 JJAF CC(C)(O)C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1 2356432240 USZRIUNXJIEEBG-YRAKSHNPSA-N 488.709 4.811 0 1 JJAF COc1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)CC=CC(C)(C)O)c3O)O2)ccc1O 2356473098 SHWLJHMWQFNVAC-OAQYLSRUSA-N 454.519 4.725 0 1 JJAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)[C@H]4O 2356806306 VRNXJAHMWNUHFR-JKAGJAFGSA-N 460.699 4.691 0 1 JJAF O=C(NCc1ccccc1Br)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790657 RDVSKLIHRMZTAT-FPOVZHCZSA-N 489.410 4.539 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)Nc4ccccc4C)cc2)C(=O)[C@@]31C 2109561 HBAFYDNMUITKQN-GDLZYMKVSA-N 494.551 4.977 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4079942 NXRFLDQXLGWEKT-NOZRDPDXSA-N 463.603 4.881 0 1 JJAF CCC[C@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28355920 AZPDSENEWXRPQS-PKTZIBPZSA-N 458.002 4.537 0 1 JJAF O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1 34643679 VFYIAFXPHYDOSC-UHFFFAOYSA-N 484.843 4.517 0 1 JJAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1 40934038 OPKMWPMRVWCDMV-UHFFFAOYSA-N 474.392 4.535 0 1 JJAF O=C(c1ccc2ccccc2c1)N1CCC[C@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 45261609 JSQBFFDQKUJAHX-HXUWFJFHSA-N 462.557 4.933 0 1 JJAF CN1CCN(CCN2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 73199196 KYYXLVUYEYOQIH-YVGDEESBSA-N 472.721 4.504 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N(C)CC(C)C)c(-c3ccc(F)cc3)n2)cc1OC 82139312 OOPNLVXZRYJQTK-UHFFFAOYSA-N 480.584 4.707 0 1 JJAF COc1cc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82181093 RXEHREWMAZHYBP-FQEVSTJZSA-N 493.011 4.957 0 1 JJAF CC(C)(C)Cc1nc2c(NCc3cccc(Cl)c3)ncnc2n1CCCN1CCCC1=O 82181413 PBUCOVNAKQLZDJ-UHFFFAOYSA-N 455.006 4.693 0 1 JJAF COc1ccc(OC)c(-c2csc(N[C@@H](CCSC)C(=O)NCc3ccc(F)cc3)n2)c1 82195452 KGMUPQOOXPYMAP-IBGZPJMESA-N 475.611 4.816 0 1 JJAF O=S(=O)(Nc1ccncn1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F 95581364 STNIYZPFOAOQAO-UHFFFAOYSA-N 497.379 4.983 0 1 JJAF NC(=O)c1cc(Br)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1 113659607 QNLKKXRGJRQSDH-UHFFFAOYSA-N 461.363 4.868 0 1 JJAF COc1ccc(-c2ccc(C)c(NC(=O)COCC(=O)Nc3ccc(Cl)cc3C(=O)O)c2)cc1 115037237 QXEMQPOQVZSRRD-UHFFFAOYSA-N 482.920 4.616 0 1 JJAF NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2cccc(F)c2)CC1 148576200 VVKLFXHTLGCGNU-UHFFFAOYSA-N 486.591 4.519 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C(C)=O)[C@H]([C@@H]5CCCC5=O)C[C@H]4[C@@H]3CC[C@@H]2C1 169290439 BEJRUZSNNGTWRU-DGUXWUADSA-N 456.623 4.940 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 169351330 WRVDUHKCIPYGNZ-JXHHNEAKSA-N 486.999 4.807 0 1 JJAF O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)nn1CCCN1CCOCC1 205357645 JVGCUQBVYXBRCP-UHFFFAOYSA-N 458.484 4.544 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2cnccn2)[C@@H]1c1ccccc1 218476172 QYWXYYMFRNTAGG-NRFANRHFSA-N 484.869 4.517 0 1 JJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2(C)COC2)[nH]c1C(F)(F)F 220792636 WXWHWEQCRQWTCW-UHFFFAOYSA-N 480.490 4.803 0 1 JJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586905206 ZLJRIFVTJZBTDY-GHTZIAJQSA-N 473.476 4.952 0 1 JJAF O=C(O)[C@@H]1[C@H](c2nc3cccnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011579 STQIURUXXYZWDL-OZSWBRGFSA-N 461.947 4.588 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(Br)nc3[nH]1)N2 587030579 GAJXKFIPGSBXIM-DAVUEJTQSA-N 450.387 4.847 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(Br)cnc3[nH]2)c1 587050298 XRJMMMUUFHJQAO-SREVYHEPSA-N 462.735 4.764 0 1 JJAF COC(=O)c1cc2nc([C@@H]3C[C@H](Oc4ccc(F)c(Cl)c4)CN3C(=O)OC(C)(C)C)[nH]c2cn1 587142326 VBXWDQYQKVTZPQ-DJJJIMSYSA-N 490.919 4.667 0 1 JJAF O=C(O)CCN(CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)Cc1ccccc1 587193409 JWJFXIMAAFCUNO-UHFFFAOYSA-N 470.289 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487.644 4.764 0 1 JJAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cccc(O)c4)c[nH]c3n2)c(OC)c1 1772604765 COGKCWPDAPXLBQ-UHFFFAOYSA-N 473.533 4.764 0 1 JJAF CNC(=O)c1ccc2c(c1)nc(-c1cc(C)c(O)c(C)c1)n2CC1CCN(C(=O)c2ccccc2)CC1 1857558042 VHRQCJZESVAPQP-UHFFFAOYSA-N 496.611 4.938 0 1 JJAF COc1cccc(C2=N[C@@H](c3cccc(OC)c3OC)[C@@H](c3cccc(OC)c3OC)N2)c1OC 1857610711 GGHHNIWLZRXFHE-ZRZAMGCNSA-N 478.545 4.571 0 1 JJAF Cc1ccc(C(=O)N[C@@H](C)C(=O)N(C)C)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 1857617847 BVHNZLUMYKXESC-HNNXBMFYSA-N 469.994 4.836 0 1 JJAF COc1ccccc1OCCNc1cnn(Cc2ccc(OC)c(OC3CCCC3)c2)c(=O)c1Cl 1857746536 LBVKXIZWPHMAMU-UHFFFAOYSA-N 499.995 4.775 0 1 JJAF Oc1nc(S)nc2c1C(c1cc3ccccc3n1Cc1ccccc1)c1c(O)nc(S)nc1O2 1857756335 ZVVBVIKQCSTEOT-UHFFFAOYSA-N 487.566 4.544 0 1 JJAF COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)N=c2c(Cl)c[nH]cc2Cl)cc1OC 1857765938 NTYCZROBEUBTBF-UHFFFAOYSA-N 473.238 4.556 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCCC4)CCC[C@@H]3[C@H]2[C@@H]1C 2356312355 STZSHSLBQPZUFS-PBRHZFIZSA-N 457.611 4.800 0 1 JJAF C[C@@H](CCC(=O)N=c1cc[nH]cc1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356480570 IYDCQJFBEZUITQ-PNGDTKJZSA-N 468.682 4.849 0 1 JJAF COC(C)(C)CCC[C@H](O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356559154 YRJCMCBXAVZZTO-BRGUNGNLSA-N 494.757 4.930 0 1 JJAF CCC=CC[C@H](OC(C)=O)[C@@H](C=C[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 2356661795 PQQKAKFNGYAFMM-TZRRMPRUSA-N 468.587 4.598 0 1 JJAF CNc1ccccc1COc1ccc(CC[C@@H](CC=C[C@@H](O)c2ccc(O)cc2)S(=O)(=O)O)cc1 2356872988 ZCMJRHFYPHXCTJ-XNMGPUDCSA-N 497.613 4.882 0 1 JJAF COc1cc(O)c([C@H](CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1 13661647 BVWSIVYSVVWEKN-AREMUKBSSA-N 475.633 4.820 0 3 JJAF CC(C)(C)NC(=O)[C@H](c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21 95567809 QRUQGNUVOKPLBY-DEOSSOPVSA-N 452.514 4.709 0 3 JJAF CC(C)C[C@H]1COc2ccc(Cl)cc2S(=O)(=O)N1C[C@H](NC(=O)OC(C)(C)C)C(C)C 96021296 HFNQEVLVNAGUSQ-ROUUACIJSA-N 475.051 4.687 0 3 JJAF O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1C=C2 2022172 DUJNXVXZBCKKHP-QHCPKHFHSA-N 451.569 4.670 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCc1ccc(F)cc1 4153277 KCXQKXJXEXFFIJ-RSXGOPAZSA-N 462.521 4.684 0 1 JJAF CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1 13490304 MIUJKYABXINKOR-DEOSSOPVSA-N 464.610 4.576 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)[C@H]2OC(C)=O 15262542 GRHNKVUUWRVFMM-OYMPBJRDSA-N 458.507 4.549 0 1 JJAF biogenic,in-vitro CCc1nc2nc(CSc3nc4ccc(NC(=O)CCc5ccccc5)cc4s3)cc(O)n2n1 15785785 CRQUTEVIQOONFT-UHFFFAOYSA-N 490.614 4.866 0 1 JJAF CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)N(C)C1 26378132 WCTRXQHBTJKYNM-IBGZPJMESA-N 458.386 4.546 0 1 JJAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC(c3ccccc3)(c3ccccc3)CC1)C(=O)C2 27305794 RUAKAZIVMTZJIV-YIXXDRMTSA-N 451.632 4.794 0 1 JJAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12 28265513 VUHVMEJEWJGPLL-RTWAWAEBSA-N 459.981 4.748 0 1 JJAF COc1cc(O)c2c(c1)/C=C/CC(=O)OCCCCCCCCOC(=O)CCC[C@H](C)OC2=O 40879480 FUNHSIVETCYYGK-RDELFYGPSA-N 476.566 4.960 0 1 JJAF Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN[C@H](C)C3)nc2c1 45255158 MWXNTFWHXGUHAA-LJQANCHMSA-N 484.579 4.740 0 1 JJAF c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccc6cc[nH]c56)nc43)CC2)cc1 45317869 PVAUGYXKAQYNAV-UHFFFAOYSA-N 493.615 4.648 0 1 JJAF COc1ccc(NC(=O)CCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 49807420 DGYOYLKTHWEJNH-UHFFFAOYSA-O 499.543 4.504 0 1 JJAF CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1 72124860 ZUMWOSBNAKTRNJ-YADHBBJMSA-N 475.637 4.600 0 1 JJAF COc1cc2c(cc1OCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O 73199792 CMQKTHKIQMUWPO-SFHVURJKSA-N 455.514 4.598 0 1 JJAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCc3c(F)cccc3F)c2cc1OC 82129167 UYASYHJLVYFFSQ-UHFFFAOYSA-N 466.488 4.898 0 1 JJAF COCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc(-c3ccccc3)cc2)n1 82159329 BZLOMRUAVBWPKV-UHFFFAOYSA-N 482.540 4.528 0 1 JJAF Fc1cccc(CCNc2ncnc3c2nc(-c2ccsc2)n3CCN2CCCCC2)c1 82179565 YCQUUUDBAVPKKZ-UHFFFAOYSA-N 450.587 4.834 0 1 JJAF CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 84586997 FPVPTAAXBAUXGB-UHFFFAOYSA-N 453.938 4.710 0 1 JJAF COc1cc(N2Cc3ccc(Cc4ccc(C)cc4)nc3C2=O)ccc1OCCN1CCCC1 95586762 YIRIGZKRIBCAKM-UHFFFAOYSA-N 457.574 4.624 0 1 JJAF O=C(N[C@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1 95595260 ADUCABZHOQVMAT-RBBKRZOGSA-N 453.970 4.952 0 1 JJAF CN1[C@H]2CC[C@@H]1C[C@@H](Oc1ccc3c(c1)C(=O)c1cc(O[C@H]4C[C@@H]5CC[C@H](C4)N5C)ccc1-3)C2 101471216 UHLBDJMCZGBQFX-FLTVMOGBSA-N 458.602 4.906 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C 101638811 ZCFZWLXSHRXGLG-PGRDOPGGSA-N 477.556 4.943 0 1 JJAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3noc(C(C)C)n3)cc2F)CC1 103226281 PVDFEHOTVBRHCY-DEOSSOPVSA-N 479.600 4.731 0 1 JJAF O=C(O)[C@H]1[C@H]2C[C@@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@H]21 142250685 PVTQXWOCZXCWFB-XYGUIBQMSA-N 486.494 4.738 0 1 JJAF CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 169689587 JNLRDLXILRYUQT-RKTXWXRHSA-N 472.629 4.757 0 1 JJAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1csc2ccccc12 204933903 AVIYBXPJOAMIDD-SANMLTNESA-N 499.032 4.982 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(Cl)cn1 210605594 CLSCXDVSGIDHTJ-UHFFFAOYSA-N 455.002 4.648 0 1 JJAF C[C@]1(O)CCN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncs2)C1 224364028 ASJKGWWJOVNJKU-NRFANRHFSA-N 463.481 4.922 0 1 JJAF COc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1 225971067 BSUIIPUXGLKINZ-UHFFFAOYSA-N 472.467 4.568 0 1 JJAF CC1=C2[C@H]3[C@@H]4O[C@]5(CC6=CCC[C@@H](C)[C@]6(C)[C@@H](O)C5=C4C)[C@@]2(C=C2[C@@H](O)CC[C@H](C)[C@]23C)OC1=O 238770710 WKLSHWITOZSIPU-FFOXBYGYSA-N 478.629 4.547 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1nc(-c3ccccc3)c(-c3cccc(F)c3)cc1=O)C2 299857242 MPAUYRIIPDYWER-LJQANCHMSA-N 484.527 4.985 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299887681 ZGCDBVOFNLJFTC-UOZDNSDOSA-N 468.638 4.575 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc2c(c1)OCCO2 586950059 NWTRDOZJBFVNLB-UHFFFAOYSA-N 477.329 4.504 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4csc5ccc(O)cc45)[nH]c3c2)cc1 587031654 JYWYTKKBGORFCQ-UHFFFAOYSA-N 451.529 4.960 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Br)c(Br)cc4[nH]3)cc12 587039676 ZYTIQDOTNXYWOQ-QMMMGPOBSA-N 497.216 4.836 0 1 JJAF CCOC(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1 587130423 JZMWHHWYGDZCNE-UHFFFAOYSA-N 463.444 4.957 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(C(F)(F)F)ncc2[nH]1)c1cc(F)ccc1F 587140035 FVXDMAREZKHQIX-UHFFFAOYSA-N 454.380 4.723 0 1 JJAF NS(=O)(=O)c1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1Br 587208541 BNEBVJKWOFTGSJ-UHFFFAOYSA-N 465.328 4.523 0 1 JJAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355002 CEBOTWWYELMAMY-AHKZPQOWSA-N 478.472 4.812 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1nnn(-c3cccc(Br)c3)c1C)CC2=O 587458850 USBCZSKGQCFLIR-JOCHJYFZSA-N 456.340 4.877 0 1 JJAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(I)c1O 587507500 NAFHFMMSDXWPCV-QGZVFWFLSA-N 450.272 4.591 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](CC1CCOCC1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570886 JPWZYHJATAFTOS-PZGSVQSZSA-N 483.561 4.680 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(cc2Br)OCCO3)N1 587675760 ASRZYPNGJCBVCT-OVWNDWIMSA-N 471.164 4.920 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587704369 SOFVXMAMNDALNF-LAJNKCICSA-N 468.750 4.542 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587757578 ABULYRCPDBQHHD-FATZIPQQSA-N 459.359 4.804 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799909 UVGADJDTFCBFIC-WNSKOXEYSA-N 462.359 4.771 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(C(=O)c4cccc(OC)c4)cc3)nc2c1 587931227 MUDYCRNXJQOAJR-UHFFFAOYSA-N 463.559 4.500 0 1 JJAF Cc1nc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)ccc1Br 621478096 AFXCVQMNKJIMIV-INIZCTEOSA-N 458.385 4.908 0 1 JJAF Cc1cc([C@@]2(CC(C)(C)C(=O)O)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)ccc1Cl 962626877 DKSVBDALKDYWMB-OPAMFIHVSA-N 485.886 4.890 0 1 JJAF COc1cc([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC)cc1C 962627532 GMZOHANUSSDXNM-NZQKXSOJSA-N 469.534 4.551 0 1 JJAF Cc1ccc([C@]2([C@H]3CC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(C)c1 962639648 VKUXELXRDHTDHV-PLVJCHNTSA-N 477.479 4.545 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CN(C[C@@H]3CCCO3)C(=O)[C@@H]2Cc2ccc(F)cc2)N1 962940943 BCOXKNFQQNEZCN-HHAUDXLFSA-N 473.592 4.820 0 1 JJAF Cn1cnc2cccc([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963029232 UJOJSTYDLGTHBD-DHLKQENFSA-N 484.943 4.949 0 1 JJAF COc1cc2c(cc1OC)[C@@](CCCC(=O)O)(c1c(C)cc(C)cc1C)NCC21CCOCC1 963192696 VAWAETCZIMFMMI-NDEPHWFRSA-N 467.606 4.779 0 1 JJAF CCCC[C@H]1CN(CCCC[C@H]2CNC(=N)N2)C(=N)N1CCc1ccc(-c2ccccc2)cc1 1857631613 HUVQMVVLWKEENJ-UIOOFZCWSA-N 460.670 4.674 0 1 JJAF CC1(C)C[C@H](NCc2cccc(C(F)(F)F)c2)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 776076 UDPMBQGGJOLBIC-NRFANRHFSA-N 462.512 4.694 0 1 JJAF COc1cccc(NC(=O)c2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c2C)c1 2931358 PDFHRBWCRBTNKJ-UHFFFAOYSA-N 459.575 4.587 0 1 JJAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@H](C)C(=O)NCCc3ccc(Cl)cc3)c21 8605254 HCXYUHLYKXIOCY-GOSISDBHSA-N 462.981 4.767 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC[C@H]23)OCO4)cc(OC)c1O 11592516 VLPHGXXQYKICOE-WJQBNGMASA-N 479.504 4.839 0 1 JJAF CC(C)C[C@@H](c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761719 HABWGFQXGJRKQW-NRFANRHFSA-N 499.633 4.717 0 1 JJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12 14961777 XGYHYTSMABCFHU-KRWDZBQOSA-N 488.441 4.839 0 1 JJAF N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(OC(F)(F)F)cc3)c2=O)c1 25429876 SRFGAGZSSSOALU-CTNGQTDRSA-N 465.475 4.905 0 1 JJAF biogenic CCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 28703002 JULWHPAQHMAFSK-INIZCTEOSA-N 459.506 4.530 0 1 JJAF CC(=O)N1[C@@H]2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)C[C@H]1CCC2 28979936 MWIHVEWWSLNWOC-FCHUYYIVSA-N 482.522 4.530 0 1 JJAF CN(C)CCOc1ccc(-c2cc(-c3ccnc(N)n3)c(-c3ccc(Cl)c(O)c3)o2)cc1 45195247 MMWDAIWECGYLGW-UHFFFAOYSA-N 450.926 4.952 0 1 JJAF Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccco5)cc4)nc23)n1 72126943 XLLYMRDSVOZHQX-UHFFFAOYSA-N 450.462 4.582 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)Cc1cccc(OC)c1)CC(C)(C)O2 82172256 WCDAPZLPHWMQSG-VWLOTQADSA-N 496.648 4.935 0 1 JJAF COc1ccc(-c2csc(NCc3ccc(C(=O)NCCCOC(C)C)cc3)n2)c(OC)c1 82195783 LPPYGKRSGJKKPQ-UHFFFAOYSA-N 469.607 4.984 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)Cc2ccccc2OC)C1 82198875 CCMIHMOQTCKBGE-LOSJGSFVSA-N 480.649 4.638 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C 85532498 DKECYKRAQGTKGB-XCCYCNAUSA-N 479.617 4.708 0 1 JJAF biogenic,in-vitro NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1 96273142 MDEXMDFOZRJJIN-UHFFFAOYSA-N 472.597 4.890 0 1 JJAF CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2)nc1 96909594 WDCWWUWEPQIEKL-HFZDXXHNSA-N 474.605 4.545 0 1 JJAF COc1nc2ccccc2nc1N1CCN(CCc2ccc(-c3nc(C)sc3C)cc2)CC1 98085134 KWTRSCHNWLKXOX-UHFFFAOYSA-N 459.619 4.743 0 1 JJAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Cl)c(F)c2)c1 114344107 JGTLCWBXBNQZGX-ZDUSSCGKSA-N 463.900 4.947 0 1 JJAF c1cc2c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)nc3n(C3CCCC3)c2nn1 117687369 FUEJYUAAPQRUCX-UHFFFAOYSA-N 483.624 4.693 0 1 JJAF O=C(O)C[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1 142116933 CETDPWGAGFUEEZ-JCNLHEQBSA-N 470.520 4.922 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)OC)CC(=O)[C@H]3O)[C@@H]2C)CC=C1C 169314398 RAWABBRUTWNKGE-LUDZEHKJSA-N 486.649 4.728 0 1 JJAF CCOc1ccc(-c2csc(NC(=O)CSc3nc(O)cn3C(C)=O)n2)c2ccccc12 169688682 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CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(I)c2[nH]1 587114199 XHPMBBVHLROEJN-KRWDZBQOSA-N 473.236 4.586 0 1 JJAF O=C(O)[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc2O1 587327254 GFNZLYQZFSYOEK-AWRGLXIESA-N 454.837 4.675 0 1 JJAF COC(=O)c1ccc([C@@]2(c3cc[nH]c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587345990 KSTKXNAHEXAIFM-SQHAQQRYSA-N 457.457 4.949 0 1 JJAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1OCCC(=O)O 587349803 QOVCVERYSAKEBE-AZGAKELHSA-N 466.461 4.668 0 1 JJAF N=c1[nH]c2ccc([C@@]3(c4ccc(F)cc4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[nH]1 587568995 GXJMHNHKNXKVQT-WNCULLNHSA-N 467.456 4.726 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1Br 587679329 QKMLZBZKVGHEAA-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1I 587739769 VTFRMLQEQDHYAL-YPMLDQLKSA-N 490.154 4.999 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587791274 KUVADTXFVDSERE-WIRXAFICSA-N 459.403 4.663 0 1 JJAF 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CCOc1ccccc1[C@]1(CCCCC2OCC(C)(C)CO2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963487035 AXQSNFMTTNHDNJ-ZTOMLWHTSA-N 497.632 4.901 0 1 JJAF O=C(CC1OCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1 1772595737 QXBMPTZQYXHXCG-XGAFWQRZSA-N 490.044 4.879 0 1 JJAF CCN1CCN(C(=S)SCCCOc2ccc3c(=O)c(-c4ccc(OC)cc4)coc3c2)CC1 1772637206 DXLYKCUUCPBRKE-UHFFFAOYSA-N 498.670 4.893 0 1 JJAF Cc1ccc(CS(=O)(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1 1857617671 CGODLSJSDLCAPN-UHFFFAOYSA-N 476.421 4.753 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)O[C@@]5(C(C)(C)O)CC4)CC[C@@]23C)OC1=O 2356619775 SVHDHMUOWLYCDS-UJMBIGQOSA-N 496.644 4.711 0 1 JJAF COC(=O)[C@H](C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356689468 KMHHDXNCJHEKML-LVUCYOKUSA-N 464.687 4.563 0 1 JJAF CO[C@]1(C)[C@H](O)CC[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CCN1CN(C)c2ncnc(N)c21 2356869406 XLOONXJTQROJCW-UTCOFJKASA-N 471.690 4.618 0 1 JJAF O=C(N[C@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(Cc2ccc(Cl)cc2)CC1 61925782 UYTKZDVOMMYUBW-HSZRJFAPSA-N 455.389 4.901 0 3 JJAF CC(C)C[C@H](NC1(C(=O)NCCc2c[nH]c3ccccc23)CCC1)C(=O)NCCCc1ccccc1 205714425 VWVVLJDBWDBVGZ-MHZLTWQESA-N 488.676 4.503 0 3 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4055563 JFGLEJJWNSPGQD-VWNXMTODSA-N 452.913 4.938 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCCN(C)c1ccccc1 4079998 AAXAVYXGSCLTPI-XCZPVHLTSA-N 487.600 4.828 0 1 JJAF COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc(OC)c1OCC=C(C)C 14437153 FCJULDZGZAWBOI-UHFFFAOYSA-N 456.491 4.848 0 1 JJAF biogenic CC(C)[C@H]1N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1 14969922 JBPGYRHBMNBNDV-LAFPDDBPSA-N 486.741 4.642 0 1 JJAF O=c1[nH]c2ccccc2n1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26379127 DYLJDEUIZSKBJX-YIXXDRMTSA-N 474.555 4.502 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 27882440 QISNDVJTZSUJBM-XMMPIXPASA-N 464.528 4.723 0 1 JJAF COc1ccc(C[C@@H](C)C(=O)N2CCN(c3ccc(Cl)cc3[C@@H](N)CC(C)C)CC2)cc1 36285951 WMWUSIVGWMUFCP-DVECYGJZSA-N 458.046 4.922 0 1 JJAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36356358 DXNCOLBKKDUNFM-QJHFNJIPSA-N 462.681 4.546 0 1 JJAF biogenic O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)S(=O)(=O)O 40405729 IXUQPEQMTGBOKR-HSZRJFAPSA-N 476.487 4.784 0 1 JJAF CN(C)C(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40937443 HSYWSOJIUADOFJ-FQEVSTJZSA-N 467.560 4.939 0 1 JJAF O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C(=O)N1 40973230 PKJUWTJQBGFMOT-HSZRJFAPSA-N 464.915 4.945 0 1 JJAF Nc1c(-c2ccc(C(=O)NCCNCc3ccccc3)cc2)cnn1-c1ccc(C(F)(F)F)cc1 45323105 QJWFAAOZRKWPJX-UHFFFAOYSA-N 479.506 4.660 0 1 JJAF Nc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82075259 AUCZSCXNKKLSLM-QFIPXVFZSA-N 491.016 4.703 0 1 JJAF CCCC(=O)N(Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1)[C@@H](CC(C)C)C(=O)O 84616207 LWRJAAPPEHVRPF-NRFANRHFSA-N 451.523 4.737 0 1 JJAF COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 88367931 GOMLGIJFTVXGSO-GFCCVEGCSA-N 450.720 4.966 0 1 JJAF Cc1c(CC(=O)Nc2ccc(NS(C)(=O)=O)cc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 95584973 XKZQEMMZPXCNPJ-UHFFFAOYSA-N 494.569 4.588 0 1 JJAF CC(C)Cc1ccc([C@@H](C)C(=O)OCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1 95597970 KDGUWZZCFXNBKJ-HXUWFJFHSA-N 482.646 4.730 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 95688974 WIPGFEBUHVDPHK-GOHWNWGWSA-N 499.627 4.571 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4ccsc4)nc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094282 SWRFZQFPQPZUEQ-KDURUIRLSA-N 462.627 4.825 0 1 JJAF CCC(=O)c1ccc(OC[C@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103286319 IYNBSOHTNRBOED-LJQANCHMSA-N 451.485 4.581 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3ccc(OC)cc3)[C@@H](C(=O)OCC)C(O)=C2[C@H]1c1ccccn1 103351432 XDKINYMTSPGNTM-FOVJLYNBSA-N 490.556 4.644 0 1 JJAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1 114348554 RFRCSMPUQCLUQP-ZDUSSCGKSA-N 480.450 4.568 0 1 JJAF Cc1nc(C(=O)N2C[C@@H]3CN(c4nccc(-c5ccccc5)n4)[C@@H]3C2)c(-c2ccccc2F)s1 116824444 JANFKWUUXNFEKA-XMSQKQJNSA-N 471.561 4.675 0 1 JJAF C/C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)[C@H](C)C(=O)O 118925201 OHNCMRIDBJLJKB-NZIZOSNCSA-N 462.671 4.641 0 1 JJAF CN(C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)[C@@H](CO)Cc1ccccc1 146526714 JECIAXPQGLCQHS-HSZRJFAPSA-N 458.631 4.863 0 1 JJAF O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)[C@@H]1CCCNC1 149350093 IWGNGGGGBQMOCE-QGZVFWFLSA-N 463.545 4.855 0 1 JJAF O=S(=O)(N[C@@H](c1nc2cccnc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2 203745643 ICOXSWPOKXQVLK-HXUWFJFHSA-N 487.990 4.574 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]21 222918042 QBDNZJPBHCOONA-MZKUHISZSA-N 487.475 4.661 0 1 JJAF CC(=O)OC1=C(C)[C@@H]2[C@@H]3C/C(C)=C/CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)(C)OC(C)=O)C1 238746334 GHLREYLPKHABCF-MNTDXMGOSA-N 462.583 4.637 0 1 JJAF COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc3ccc(S(N)(=O)=O)cc3s2)cc1 299838242 TYWFVBSTUDYWMB-OAQYLSRUSA-N 499.017 4.961 0 1 JJAF O=C1O/C(=C/c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c2ccccc21 586906791 RDHHDGBDQKWZSZ-UDWIEESQSA-N 451.891 4.686 0 1 JJAF Cc1cc(F)c2[nH]c(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1 586926267 PCVIRCGYVULJRN-UHFFFAOYSA-N 473.570 4.851 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C[C@H](C)O1 586969285 VNCCAOHDTWOORS-STQMWFEESA-N 485.516 4.734 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(OCCN(C)C)ccc4[nH]3)cc2)c1C(F)(F)F 587114809 IOWCOPDZJYAYAW-UHFFFAOYSA-N 487.482 4.552 0 1 JJAF CC(C)(C)C(=O)Nc1cccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 587242098 OYZDPGRQEWIPNC-UHFFFAOYSA-N 454.699 4.868 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334433 FCMKNFWADCNOQL-JYVOOEOHSA-N 453.510 4.906 0 1 JJAF Cc1cc(Br)c2ncc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2c1 587543867 MACGTDNSOMUSDX-NQIIRXRSSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(O)cc1OC[C@@H]2c1ccc(O)cc1 587616451 KJFXIPGZUVMKFK-AHCMPFEKSA-N 468.461 4.837 0 1 JJAF CCC[C@H](CC1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782453 UORHCFSFRNTOSO-LJQANCHMSA-N 469.607 4.572 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(OCc3cc(C(=O)O)no3)c2)N1 587795309 NOSCMLCIDITFGN-YTEVENLXSA-N 475.314 4.651 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3cccc(C(=O)O)c3)ccn2)CC1 653727952 XZIILHZNLMAELT-WOVHNISZSA-N 457.574 4.612 0 1 JJAF CCNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 653886917 JVLDTZWMLFDIDQ-UHFFFAOYSA-N 450.410 4.724 0 1 JJAF CCOC(=O)CCC[C@]1(c2cc(C)cc(Br)c2)c2ccsc2CCN1C(N)=O 962717139 SVNXLPGQUGMIRT-NRFANRHFSA-N 465.413 4.733 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2cccc(CN3CCC3)c2)N1 962970390 GUKSITSTLBXYRL-ATIYNZHBSA-N 468.931 4.715 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C(F)(F)F)NCCc3c(Cl)cc(Cl)cc32)C(=O)C1 963107343 MHVYVFPLSNTREY-DJJJIMSYSA-N 467.315 4.723 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCCc3ncc(Cl)cc31)N(C(=O)c1ccccc1N)CC2 963147436 XVEBVWNGRLHTJT-AREMUKBSSA-N 463.965 4.613 0 1 JJAF COc1nc(C(=O)[C@@H]2C[C@@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(Cl)c2ccccc12 1772583069 DDLXCVVUOUQRRH-SJORKVTESA-N 451.910 4.743 0 1 JJAF COc1cccc(C(=O)c2[nH]c3ccccc3c2NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 1857585571 TZLRYXNXODSGFR-UHFFFAOYSA-N 460.486 4.686 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NC[C@@H]5CCCN5)cc4)cc3n2)cc1Cl 1857595804 XRPRXSLJXCEICJ-FQEVSTJZSA-N 490.991 4.821 0 1 JJAF CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)O1 1857633287 DERULDCTYFJVDG-DJUMBFHZSA-N 479.617 4.795 0 1 JJAF FC(F)c1cccc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857770678 VPZNRBLRTQODKB-UHFFFAOYSA-N 474.453 4.695 0 1 JJAF COc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O 2356769619 JVZRELZUOSHMKG-NHCUHLMSSA-N 474.594 4.504 0 1 JJAF CC(=C[C@@H]1C=C[C@@H]2CC[C@H](C)[C@H]2[C@@]12OC(=O)C(C)=C2OS(=O)(=O)O)CCCc1ccoc1 2356787284 UMNWICRUKDNAMG-SZVMMIAPSA-N 462.564 4.786 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 769475 XTBDNEISZUAVMF-AHKZPQOWSA-N 475.564 4.741 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4055961 SBWWMHKJWOBLPS-GGBSJPMNSA-N 478.976 4.550 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)cc1 4075637 DYVKQWNAXYBFFS-XNMGPUDCSA-N 475.564 4.741 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2)cc1OC 4081262 SEBXODLYCMEZFB-UKILVPOCSA-N 464.949 4.808 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296530 KXZOVNKTMVGIMY-TZIWHRDSSA-N 452.357 4.682 0 1 JJAF CCOc1ccc(-c2ccc(C(=O)C[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 12504341 AQYSXARQCHHHLK-OAQYLSRUSA-N 471.509 4.712 0 1 JJAF in-vivo Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4c(Cl)cccc43)C(F)(F)F)cc12 13977591 AFAYAMYPKWRICU-WHEQGISXSA-N 480.870 4.892 0 1 JJAF CCCCN1C(=O)N(CCc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 14907471 APTPAWBYQDCQND-XAZDILKDSA-N 486.656 4.711 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@H](C)[C@@H]2OC(C)=O 15262544 GRHNKVUUWRVFMM-QRQYBIJMSA-N 458.507 4.549 0 1 JJAF biogenic O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)c1ccc(C(F)(F)F)cc1 25200008 ATHLUFRJJYWQBU-XLIONFOSSA-N 499.514 4.789 0 1 JJAF biogenic COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4nsnc4c3)c2cc1OC 26281872 WBPPFODALXOLOK-UHFFFAOYSA-N 489.509 4.805 0 1 JJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N(C)C)ncc2C1 26647212 YUOYSSGZLHUBKV-MHZLTWQESA-N 485.676 4.989 0 1 JJAF COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 28528062 PGASCZDSKXBCMJ-UHFFFAOYSA-N 482.584 4.856 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12 28639832 FGIYCQIAITURAD-GFCCVEGCSA-N 458.898 4.671 0 1 JJAF COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccnc(N)c1)CC2 29133828 GGRLMXVGDCBSKZ-UHFFFAOYSA-N 486.616 4.983 0 1 JJAF COc1ccc([C@H]2CC(=O)N(c3cccc(NC[C@H]4CCOC4)c3)C2)cc1OC1CCCC1 34820595 NRAROTWSPDPNJT-CTNGQTDRSA-N 450.579 4.986 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@@H]2[C@]1(C)O 64526883 FJBWUBWZSSBDEN-CTCWFQGOSA-N 486.693 4.785 0 1 JJAF C[C@@H](Sc1nnc(-c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O 73169641 RRTDYMUXCLOSQS-LLVKDONJSA-N 465.362 4.535 0 1 JJAF C[C@H](C(=O)NCC=C(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 73221805 PKSIPVHKQRNFME-SFHVURJKSA-N 452.551 4.549 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 82192653 ZUYGBZQMKIJEFA-BDYUSTAISA-N 486.612 4.982 0 1 JJAF CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1ccc(Br)cc1 95591911 PSEPRNSNQBJIOW-UHFFFAOYSA-N 486.362 4.956 0 1 JJAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)cc2Cl)CCN1 95598469 FXBMHOHXPVPWSS-KRWDZBQOSA-N 468.960 4.737 0 1 JJAF CCn1c(C(=O)NCCCO)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 96937672 AXBNNDRAXXTKSG-RUZDIDTESA-N 472.670 4.821 0 1 JJAF CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)CN(C)C1=O 116619171 KANFQBHREKEGNX-UHFFFAOYSA-N 482.499 4.770 0 1 JJAF C[C@@H]1C(=O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)C(C)(C)CC[C@]3(C(=O)O)CC[C@]21C 169666010 NKCXSATYLOGVJA-AGMIXDFJSA-N 472.666 4.993 0 1 JJAF Cc1cccc(C)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)CC2)c(C)o1 206403736 IIKAZXQONHOAMC-OYRHEFFESA-N 480.697 4.963 0 1 JJAF Nc1ncnc(N2CCC([C@@H](NCC3CCNCC3)c3ccc(F)cc3)CC2)c1-c1ccc(F)cc1 219319409 VKELGBPBEFRIIA-SANMLTNESA-N 492.618 4.551 0 1 JJAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261146726 NZKGNAIACSEITE-XUTJKUGGSA-N 485.028 4.961 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1ncc(-c3ccccc3)c(-c3ccccc3F)c1=O)C2 299854986 CAAUTBHINKSZSN-IBGZPJMESA-N 484.527 4.985 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299879640 KZVFTJCXUVENTG-GJQIQAERSA-N 496.966 4.689 0 1 JJAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 299881598 OGFJOOQFVVJIMR-ABTBSVLFSA-N 492.660 4.533 0 1 JJAF CCCCNS(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586992989 CNXSGVYVAFLRCI-UHFFFAOYSA-N 458.539 4.897 0 1 JJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587194312 PQDWBKKBFASGOT-LLVKDONJSA-N 481.313 4.742 0 1 JJAF CC(C)(C)OC(=O)NC1(c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)CCC(O)CC1 587237255 OMFBVXFZBWSJSB-UHFFFAOYSA-N 478.309 4.999 0 1 JJAF CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc(C(F)(F)F)c21 587326831 DEECBTQQMISKDH-WMZHIEFXSA-N 457.379 4.781 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)ccc1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587418015 GJFCQRGJZYYFMN-CYFREDJKSA-N 484.980 4.894 0 1 JJAF COc1ccc([C@@H]2O[C@H]2[C@]2(c3c[nH]c4ccccc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587438620 PGCXUOLDEWTTBP-TZQPNWGHSA-N 453.494 4.968 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCC(CN1C(=O)c3ccccc3C1=O)CC2 587582522 LXNKBFDVXLYMMD-BOAIRFLBSA-N 469.493 4.579 0 1 JJAF CC(C)(C)OC(=O)N1CCn2c(ccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587590081 XJKVNORCBBZCEV-QPPBQGQZSA-N 462.502 4.647 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CN[C@H](C)c3ccccc3)c(=O)c3ccccc23)c(O)c1 587666095 AAIVFNIMOONEPT-LJQANCHMSA-N 470.573 4.606 0 1 JJAF COc1cc(Br)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OC 587680269 OVSNFONRCDYIDU-XLFHBGCDSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)cccc2I)N1 587740060 VZXCFJZYOZOVNS-ZKANADHPSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587763486 JMQLFIXWCNNERH-ZLOXQWCVSA-N 472.358 4.774 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2CN3C(=O)OCc2ccccc2)N1 587766130 FNVRSEDGKNPAJT-PIJCVIKBSA-N 459.359 4.749 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587777968 KGXXSTLHUQBPEB-QKFKETGDSA-N 457.343 4.672 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc(=O)c2c(C)cc(C)nc2n1CC 587860214 RCIVKCKIQBZZNG-UHFFFAOYSA-N 458.349 4.986 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](Cc1ccc(OC)cc1)N2C(=O)OC(C)(C)C 962716971 QYCPZNIHYLRSPJ-QFQXNSOFSA-N 455.526 4.769 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](CCC2OCCCO2)(c2cc(F)c(F)cc2Cl)N1 963228780 JBWYRYXWFOJCIU-RDGATRHJSA-N 488.918 4.552 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c2)c1 963233792 QEBDQCJYRJZCED-LEAFIULHSA-N 452.510 4.551 0 1 JJAF c1ccc(CCCN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772655077 DEJVANYKMSKYTL-UHFFFAOYSA-N 494.687 4.884 0 1 JJAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1cnc(-c2ccccc2Cl)[nH]1 1857635578 JAXAKLFREVXJSQ-NIQJEMAJSA-N 484.943 4.686 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCCC[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356392402 BQWMEQIBCWMVHJ-MQGJPIDWSA-N 463.640 4.630 0 1 JJAF COC(=O)CCC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@H](O)C[C@@]2(C)COC(C)=O 2356408762 OFRHCKMYTFSSTQ-RVYQAKIESA-N 478.626 4.522 0 1 JJAF COc1cc(CC[C@@H]2C[C@@H](O)C[C@H](c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O 2356467726 BAXAFRASHXHHPE-SYYKKAFVSA-N 458.551 4.650 0 1 JJAF COc1ccc([C@H](NC(=O)C2CCN(CCOc3ccc(F)cc3)CC2)c2cccs2)cc1 61905475 OOAKZANCRZARRB-VWLOTQADSA-N 468.594 4.892 0 3 JJAF COCCN1CCC(Nc2ccc3c(c2)/C(=C(\c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1 3820438 RWHCDDJSGYJEHN-DQSJHHFOSA-N 493.611 4.997 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCc1ccccc1N 4080136 WXPKOPKIPCIOPK-VWNXMTODSA-N 467.928 4.868 0 1 JJAF [O-][n+]1ccc(C[C@@H](c2ccc(N3CCCC3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13487914 WKELFFXNLPITJQ-LJQANCHMSA-N 477.458 4.893 0 1 JJAF COc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3c3ccc4c(c3)OCO4)nc2)cc1 13491038 HRLBCKSHWMHNGK-MHZLTWQESA-N 490.519 4.832 0 1 JJAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1Cl 13519258 IHTDRAFPVZMGCQ-BEVDRBHNSA-N 476.964 4.542 0 1 JJAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)O 13746431 OWUNJYUFYHHJRN-QFIPXVFZSA-N 478.459 4.986 0 1 JJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 28712088 MAXXTCXGFPKCMQ-FKOGTFOSSA-N 474.576 4.973 0 1 JJAF N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1 33972976 GFQLPFCLODCAIS-UHFFFAOYSA-N 479.993 4.614 0 1 JJAF Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1 34358774 ZUAVCTGULPYREC-IBGZPJMESA-N 488.515 4.681 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCOCCCC)co2)cc1 82070794 QXKTZIMHXOZBFK-IBGZPJMESA-N 460.571 4.779 0 1 JJAF CC(C)N[C@H](c1ccccc1F)[C@H](CO)CCCn1cnc2c(NCc3ccccc3)ncnc21 84709428 DHJZNBNDZNZOEO-URXFXBBRSA-N 476.600 4.706 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)O3)cc1 95729167 BGBNYPAXZACODN-PBDKAQRYSA-N 491.607 4.548 0 1 JJAF Cc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCC(=O)NCc4ccco4)nc(O)c32)cc1 102772233 GNDXBJLHMLYAGK-HXUWFJFHSA-N 476.558 4.706 0 1 JJAF O=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1coc2ccccc2c1=O 103180577 YIEQGZHYLKMVQG-UHFFFAOYSA-N 480.428 4.597 0 1 JJAF COc1ccc(CCNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2O)cc1OC 103234403 HNBQMBSYCGYPOS-UHFFFAOYSA-N 451.563 4.555 0 1 JJAF CC(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146408017 IWFKOKYYFVBLCY-UHFFFAOYSA-N 458.486 4.786 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]32C)[C@@H]2O[C@H]3OC(=O)C[C@@]31O2 238764520 CWBFEEAOFCIILT-OXSVRRTPSA-N 460.611 4.982 0 1 JJAF O[C@H]1C=CCC=CCC=CCCC2=C[C@@H]3CN4CCCCC=CCC[C@]5(CN(C1)C[C@@H](O)[C@H]35)[C@@H]24 255209717 FQEXBPSVPVEZFX-KLDGOVGUSA-N 464.694 4.630 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1)C(C)C 586933852 YVUTVXYJPSDYLW-OAQYLSRUSA-N 483.594 4.705 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Br)cc(C)cc4[nH]3)cc2)cc1 586944240 OWFLODYODDHQAS-UHFFFAOYSA-N 498.402 4.982 0 1 JJAF COc1ccc(-c2nc3cncc(Cl)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947773 FIZUAGOQPQXJNJ-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF COC(=O)c1ccc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc2c1OC 587005109 NKEZWYZQSUKFQY-UHFFFAOYSA-N 471.149 4.933 0 1 JJAF Brc1ccc(-c2nc(Cc3nc4ccc(CN5CCOCC5)cc4[nH]3)cs2)s1 587020158 ZEYNCKNPYFVPFO-UHFFFAOYSA-N 475.437 4.933 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)c(F)c3)[nH]c2c1 587144098 PGXBPTBHLWOETK-UHFFFAOYSA-N 454.479 4.536 0 1 JJAF COC(=O)c1cc2[nH]c(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)cc3F)nc2cc1OC 587147023 FWOYWRAYXQWPSI-UHFFFAOYSA-N 450.422 4.538 0 1 JJAF Nc1c(C(=O)O)ccc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O 587336696 OEIKTTJMDQMODP-RNWIMVQKSA-N 495.462 4.659 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1cnccc1C)(c1cncc(Br)c1C)[C@@H](C2)C3=O 587416824 GGIFORUXJSHFTO-HJPURHCSSA-N 451.320 4.556 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(COc3ccccc3C(N)=O)c1)CC2=O 587471608 UMVICRMZTJJDEP-RUZDIDTESA-N 461.514 4.738 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(Br)c(Cl)c12 587540313 NEJNXDWSNOVYLM-HRAATJIYSA-N 472.678 4.617 0 1 JJAF CN(Cc1ccccc1Cl)C(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550566 XPIFUFNONBQAQW-RDGATRHJSA-N 451.906 4.815 0 1 JJAF CN(C)/C=C1\N(C(=O)OC(C)(C)C)CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582242 KUDOQTZGPBORKF-YZODPNQQSA-N 466.534 4.527 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CN1C(=O)c2ccccc2C1=O)c1ccccc1 587583574 TXZNCAMBTWGPHW-GIGWZHCTSA-N 477.472 4.546 0 1 JJAF CC(C)=CC[C@@H]1C(=O)c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587605442 ZRSUNBXXQUJZBL-RRBBIIPZSA-N 454.478 4.987 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cc3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc1OCC 587671207 LJTPLWBTFUDYTF-UHFFFAOYSA-N 488.540 4.761 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3cccc(N(C)C)c3)c(=O)c3ccccc23)cc1OCC 587671680 PXFONMNOSAGXLN-UHFFFAOYSA-N 487.556 4.646 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc(Br)cnc2Br)N1 587686691 XFFMZAHRHPHWAK-MLXNANBUSA-N 494.000 4.701 0 1 JJAF CCOC(=O)[C@]1(c2c(F)cccc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587719558 LFCOPPODBUAIMA-DGIBIBHMSA-N 489.154 4.831 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c(I)n[nH]c23)N1 587731168 HPQYJDFEPFQMSA-AYVTZFPOSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587732196 IGPZBKIDVHNMSA-PSLXWICFSA-N 492.385 4.957 0 1 JJAF CCc1cccc2c([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cn(CC(=O)O)c12 587760267 XODLUWGMXOEVNQ-ZLOXQWCVSA-N 459.359 4.988 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCC(N(C)C)CC2)(c2c[nH]c3ccccc23)N1 587769803 QNAZFCIDURJOBM-QUGAMOGWSA-N 499.472 4.873 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(O)cc1OC(=O)[C@H]2c1ccccc1 587840005 GXUHEWURWCLUAP-KTICBNGHSA-N 468.322 4.774 0 1 JJAF COc1ccc(-c2cc(O)n([C@H](COc3cc(F)cc(F)c3)N=O)c2O)cc1Br 587946166 TVHFHHYSALXTQO-QGZVFWFLSA-N 469.238 4.960 0 1 JJAF O=C1COc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2N1CCCN1CCCCC1 653742710 ZJKRPPLQETVFOI-UHFFFAOYSA-N 451.958 4.628 0 1 JJAF COc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)c1 653787749 QOBUEJAYVNLSDF-IBGZPJMESA-N 452.576 4.992 0 1 JJAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1F 963061948 GFGCJTVJFYZFMW-STWLZBDKSA-N 498.551 4.793 0 1 JJAF COc1cccc(F)c1[C@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963070066 KUKCQVCJCDZMEG-OWOAZTCBSA-N 498.551 4.577 0 1 JJAF CC(C)NS(=O)(=O)c1ccc(-c2ccc([C@@H]3c4ccc(F)cc4C[C@@H]4CCCN43)o2)cc1 963115528 WYLWVTHDMAKTER-CPJSRVTESA-N 454.567 4.882 0 1 JJAF Cc1cc2c(cc1O)[C@@](CCCCCC(=O)O)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963525409 MEOCUXBGABTXHC-WMZHIEFXSA-N 465.468 4.597 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3ccc(C(=O)O)s3)nc(Cl)nc21 963913792 DKZZTNFYRQZLIY-GOSISDBHSA-N 469.954 4.678 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4C3(c3cccnc3)c3cccnc3)nc(Cl)nc21 963915745 PCZLMUGPZVSYGJ-UHFFFAOYSA-N 497.990 4.911 0 1 JJAF O=C(NC1CCCC1)[C@H]1CN(c2ccc(C(F)(F)F)cc2)CC(=O)N1c1cnc2ccsc2c1 1772575500 XWHIZLFXYULNCN-HXUWFJFHSA-N 488.535 4.596 0 1 JJAF C[C@@H](NC(=O)N1CCc2cnc(NC3CC(F)(F)C3)nc2C1)c1ccc(Cl)c(Cl)c1 1772579621 LZESXTPCZRFIEJ-LLVKDONJSA-N 456.324 4.822 0 1 JJAF O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)NCc1ccccc1 1772593651 WZHNGXGUEZJUEM-UHFFFAOYSA-N 473.369 4.553 0 1 JJAF COCc1ccc(Cl)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772616428 XFFNWUUJMUDZCP-UHFFFAOYSA-N 496.354 4.739 0 1 JJAF C[C@@H](CCC(=O)N=c1cc[nH]cc1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356480569 IYDCQJFBEZUITQ-KRGGMQCASA-N 468.682 4.849 0 1 JJAF COc1cccc2cc(-c3ccc(OCC(=O)N(C)C[C@H]4CCCN5CCCC[C@H]45)cc3)c(=O)oc12 2356558133 MYGZERZEQIKAKD-RCZVLFRGSA-N 490.600 4.570 0 1 JJAF CC[C@]1(C)C=Cc2c(cc(O)c3c2O[C@@H]2c4ccc(O)cc4O[C@H](C(C)(C)O)C[C@H]2C3=O)O1 2356778612 ZLKSXUBCQTYLCK-CLKCVHALSA-N 452.503 4.527 0 1 JJAF COC(=O)C1(Cc2cc(-c3cccc(Br)c3)no2)CCN(C(=O)OC(C)(C)C)CC1 15936610 JSRPHOAQGOMQQV-UHFFFAOYSA-N 479.371 4.837 0 3 JJAF CC(=O)CCSC(=O)c1c(C)c(C)c(O)c(C)c1OC(=O)c1c(C)c(C)c(O)c(C)c1O 604005 OLSQVJGZMIWASH-UHFFFAOYSA-N 460.548 4.726 0 1 JJAF biogenic CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OCC)cc1 767268 RPDFUOQEKXOPDJ-XNMGPUDCSA-N 458.558 4.935 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCCCC1)O2 777566 XMMCCUNVNZPUJG-JYFHCDHNSA-N 494.632 4.771 0 1 JJAF COc1cccc(-c2cc(=O)c3cc(OCCCCCCN4CCC(O)CC4)ccc3o2)c1 13454427 GNEPIPMEKRICGH-UHFFFAOYSA-N 451.563 4.865 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC3CCCC3)cc2)cc1 13490300 YIEQKSSVMDZCNO-SANMLTNESA-N 481.637 4.637 0 1 JJAF O=C(CNC(=O)C1CCCC1)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 13831739 OWYCWXMVTQTHFJ-HXUWFJFHSA-N 482.886 4.888 0 1 JJAF COc1ccc(-n2c3cssc-3c(NC(=O)c3cc(O)c(C(C)C)c(O)c3)c2=O)c(OC)c1 28714470 HKMDYFQLCWHWMO-UHFFFAOYSA-N 486.571 4.869 0 1 JJAF CCN(Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1OC)C(=O)N1CCN(C)CC1 29250681 UWZGVQGGTLINLU-UHFFFAOYSA-N 468.001 4.830 0 1 JJAF CCCCn1c(=O)[nH]c2cc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)ccc2c1=O 40976459 CBEOGLQHMQIJNK-UHFFFAOYSA-N 497.599 4.713 0 1 JJAF COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1 49110060 VJWBZZIGIQBWNR-UPVQGACJSA-N 474.568 4.684 0 1 JJAF CCc1cccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64549014 CBIPUOCUMCGWSC-HSZRJFAPSA-N 488.657 4.919 0 1 JJAF COc1c(F)c(F)cc2c(=O)c(-c3nnc(S)n3-c3ccc(Cl)cc3)cn(C3CC3)c12 64549812 CIXBPUDSLBAYJH-UHFFFAOYSA-N 460.893 4.813 0 1 JJAF COc1ccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2Cl)cc1 71281107 JZWACJIONOUFSK-UHFFFAOYSA-N 494.960 4.597 0 1 JJAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCc3ccc(F)cc3)c2cc1OC 82130110 DFYOIZDEJWCQPD-OAQYLSRUSA-N 496.583 4.751 0 1 JJAF CC[C@@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143544 LGTSEOHWQIVJTF-FCEWJHQRSA-N 456.587 4.688 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCN2CCCCC2)cc1 82179843 KLRJOMNXVFLFGE-UHFFFAOYSA-N 498.631 4.811 0 1 JJAF COc1ccc(-c2nc3c(NCCc4c(Cl)cccc4Cl)ncnc3n2CCNC(C)=O)cc1 82189563 NHFPFMJZOHEMJN-UHFFFAOYSA-N 499.402 4.599 0 1 JJAF O=C(CC[n+]1ccccc1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1 84596506 YWLVHLFPPHDHHZ-UHFFFAOYSA-O 471.968 4.701 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2cn[nH]n2)cc1F 95585484 JGKJALIHOJOQRB-UHFFFAOYSA-N 486.337 4.967 0 1 JJAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C 95692422 ZYUAJIZJWFLNII-BUEREQSYSA-N 499.696 4.812 0 1 JJAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95877280 DTWGTGRILLYOKN-HOCVFBEKSA-N 494.682 4.532 0 1 JJAF Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCOCC2)C1 101144898 FQUOGEWRQYVMRQ-YHBQERECSA-N 476.584 4.772 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCCN1CC=C(c2c[nH]c3ccccc23)CC1 103135101 IIDNDTOKCQTSIB-JOCHJYFZSA-N 452.558 4.671 0 1 JJAF NC(=O)CN[C@@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 145519911 FIYPEZLIXJZQOT-QWFCFKBJSA-N 460.418 4.631 0 1 JJAF O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1 166518608 JALWJLPSFVVMEG-UHFFFAOYSA-N 455.493 4.871 0 1 JJAF COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccc(Br)cc3)[C@@H]21 169302814 XQOFKPXEXDZKOQ-OAQYLSRUSA-N 465.303 4.786 0 1 JJAF COCCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696654 ZIOLTXFNHGPWRY-PKTZIBPZSA-N 492.597 4.724 0 1 JJAF CNC(=O)C(C)(C)c1n[nH]c2c1[C@@H](c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O 169696907 FNLVQWMLAOTHFC-HSZRJFAPSA-N 486.597 4.920 0 1 JJAF COc1cc(-c2ccc(F)nc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225073905 HYDXAMDGWYJZOJ-UHFFFAOYSA-N 487.516 4.702 0 1 JJAF O=S(=O)(NCCc1nc2cc(Cl)cc(Br)c2[nH]1)c1c(Cl)cccc1Cl 586943481 YBMSTTLFTGWIBO-UHFFFAOYSA-N 483.602 4.807 0 1 JJAF O=C(N[C@H]1CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O)OCc1ccccc1 586986291 AEUYSSQDTXHQET-KRWDZBQOSA-N 450.494 4.936 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(C(F)(F)F)cnc2[nH]1 587107292 IIHCEGSDQUKRDF-CYBMUJFWSA-N 464.391 4.521 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 587141969 GWIYVCZVHSFDDQ-UGSOOPFHSA-N 474.920 4.584 0 1 JJAF CSc1sc(-c2nc3ccccc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182742 MDNYYQMETKSFFX-UHFFFAOYSA-N 478.402 4.800 0 1 JJAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323800 MRDMVKGEXJWCBI-YKSBVNFPSA-N 482.305 4.833 0 1 JJAF COc1ccc([C@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587337051 NHJNIUFUOBSCHO-VPUSJEBWSA-N 465.521 4.755 0 1 JJAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587337131 LPTBRQWJHXMOCM-ZIHSNCGMSA-N 499.535 4.592 0 1 JJAF COc1cc(OC)c([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587347558 FFAOJBNHTHNKCH-BDYUSTAISA-N 496.487 4.676 0 1 JJAF CCOC(=O)[C@]1(c2c(-c3ccc(C)cc3)nc3ccccn23)CC(=O)c2cc(C)cc(N)c2O1 587394279 SSLZQPUEXOMULR-HHHXNRCGSA-N 455.514 4.624 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1OCc1ccccn1)[C@@H](C2)C3=O 587420597 YCFCFMRTNIKVLU-MBSDFSHPSA-N 452.304 4.920 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1cc(Br)ccc1F)CC2=O 587466496 MCKOKGBOIUPTOK-OAQYLSRUSA-N 451.288 4.670 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(CC(=O)NCc3ccco3)c3ccccc13)CC2=O 587474680 GLRNATYFXNMOSX-RUZDIDTESA-N 458.514 4.915 0 1 JJAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC(F)(F)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502184 DDDURMWBBGCWHP-ATIYNZHBSA-N 469.528 4.600 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ncnc1NCc1ccccc1 587552061 MVEZEEOGIOZVCF-AUSIDOKSSA-N 459.889 5.151 0 1 JJAF Cc1nn([C@@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1Br 587657245 SFJDEQXETUTFRP-AWEZNQCLSA-N 469.314 4.680 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3[nH]cnc3C)c(=O)c3ccccc23)c(O)c1 587664109 XHHBLNGFYHMLNN-UHFFFAOYSA-N 473.577 4.896 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587701572 NYYKHJKUSDEYME-QKVFXAPYSA-N 468.750 4.542 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587711189 GLJXNAIRWIDZPM-GJEGPGMTSA-N 463.656 4.990 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)Nc3ccccn3)cc2)N1 587740071 CRWCVRWWYLOJHP-QKFKETGDSA-N 470.342 4.624 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3ccccc3nc2N2CCOCC2)N1 587769377 ARXFVHXZOYUCII-JLCFBVMHSA-N 456.359 4.597 0 1 JJAF COCOc1ccc([C@]2(c3ccccn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587772056 NDXAAMAGOQTTHS-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962759587 CHROQNBWRVYKFS-UTKZUKDTSA-N 488.289 4.671 0 1 JJAF O=C(OCc1ccccc1)N1[C@H]2CCC[C@@H]1C[C@]1(C2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962774822 YJKULOWTWCRNPG-BVVSVSJTSA-N 472.507 4.881 0 1 JJAF CC(=O)Oc1ccc([C@]2(c3c(F)cccc3F)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962982412 XOBGDBFOZAPERP-CYFREDJKSA-N 493.840 4.713 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]3(C)[C@H]1C(=O)c2ccccc2N(c2ccccc2)C1=O 963037002 QKXFYFAMIMSSDN-SVEHJYQDSA-N 463.537 4.782 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(C[C@@H](C)Oc3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2 963148392 ZMCYKQUENDPBGM-JWIGPWBQSA-N 462.521 4.538 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cc(Br)c3c(c2)OCCO3)N1 963181648 QYESZBWLJKLKAI-BLLLJJGKSA-N 492.675 4.581 0 1 JJAF C[C@H](NC(=O)c1cnco1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772636075 LMRCYIMJZJTHRF-JTSKRJEESA-N 467.516 4.758 0 1 JJAF CCCCS[C@@H]1C[C@@H](c2cccc(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857541194 YFXLWXYARZDNGE-XPWALMASSA-N 477.648 4.742 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3 1857562979 SEPXWCACIOXTBL-UHFFFAOYSA-N 452.345 4.810 0 1 JJAF NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc([C@@H](O)C(F)F)ccc23)c1 1857591462 OJACYIOWLJHEPM-QGZVFWFLSA-N 490.469 4.750 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Cc3nc4ccccc4s3)CC1)C2 1857646480 JVXPIPWTFAYEFM-LJQANCHMSA-N 478.614 4.582 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO 2356465118 HHTCBMYCYFBNGN-RRZADJGESA-N 474.726 4.795 0 1 JJAF Cn1c2c(c(=O)c3ccccc31)[C@@H]1[C@H]([C@H]3CC[C@@]1(C)Oc1c3c(=O)n(C)c3ccccc13)C(C)(C)O2 2356495628 YBFKSHCNHPNJAP-VVZAGFJGSA-N 482.580 4.990 0 1 JJAF CC(=CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@H]4CC[C@]12C 2356512598 ZEUZPNRYEDEMBZ-JUTOUILLSA-N 490.725 4.809 0 1 JJAF O=C(N[C@H]1CN(CC2CCCCC2)CCC[C@@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 2356866368 WOUQDIYNYQXERJ-UIOOFZCWSA-N 454.586 4.540 0 1 JJAF Cn1nc(C(C)(C)C)cc1NC(=O)[C@@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61926928 ZSFZHCABYRKUDR-MUUNZHRXSA-N 458.606 4.869 0 3 JJAF CC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763295 PNMQVTTYXJYLME-SANMLTNESA-N 494.607 4.916 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c1 770303 RVAADNPAKMVBBF-AHKZPQOWSA-N 475.564 4.741 0 1 JJAF C[C@@H](C[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O 13730436 TUTKIOIDWNRCDP-OALUTQOASA-N 467.031 4.934 0 1 JJAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Br)cc3)CC1=O)C2 28649143 NFLOVEYBQVIYCQ-SANMLTNESA-N 498.509 4.535 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 29209964 PCRWOHMPDVYVEE-KBQHCZQWSA-N 480.605 4.896 0 1 JJAF C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)CC(C)(C)C 40892281 WKAVKBQZJLOIFP-XLWCSTDLSA-N 471.363 4.655 0 1 JJAF CSCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3n2C)CC1 45339374 YRTCTSOYVYKEBH-VWLOTQADSA-N 495.664 4.992 0 1 JJAF Cc1cccc(CNc2nc(C)cc(N[C@H](CC(C)C)C(=O)NCCOc3ccccc3)n2)c1 53166817 OEXOFGSURVSDBE-XMMPIXPASA-N 461.610 4.727 0 1 JJAF Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3Cl)[C@H](C3=NCCN3)C2)c(Cl)c1 55805339 MFXRYGWPXJCBJU-FQEVSTJZSA-N 472.247 4.988 0 1 JJAF COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 59103022 AUFZYEFNFPUIKM-DBWMJRBXSA-N 466.467 4.689 0 1 JJAF COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82172458 FWBSLPJWVVNPSQ-UKILVPOCSA-N 494.632 4.685 0 1 JJAF CCCCNS(=O)(=O)c1ccc2c(c1)/C(=C(\c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2 84741969 MRFCSJAZCKMBDU-VHXPQNKSSA-N 472.570 4.553 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 95574256 SAHAOYKXDZOYLC-KKUQBAQOSA-N 497.655 4.562 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(F)c(Cl)cc2-c2ccnnc2)c(F)c1 95582754 KMDRIAMVQTVJTN-UHFFFAOYSA-N 481.893 4.520 0 1 JJAF O=C(Nc1ccc(Nc2ncnc3[nH]cnc23)cc1)c1cccn(-c2cccc(C(F)(F)F)c2)c1=O 95603262 CPCOFSZWDRMHRF-UHFFFAOYSA-N 491.433 4.519 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)CN1CCC[C@@H]1C2 113109445 VCPICRIDWUJKEP-GOSISDBHSA-N 478.955 4.616 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(OCC)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 169327905 NLYGFTSQOACIJM-NLJOTIRTSA-N 476.504 4.539 0 1 JJAF CC(C)c1nn(-c2ccc(C(N)=O)c(NCCN(C)C)c2)c2nccc(-c3cnc4ccccc4c3)c12 169703464 KCJKDWVCIMRCNA-UHFFFAOYSA-N 493.615 4.832 0 1 JJAF COC(=O)C1=CCC[C@H]1C1=C(C)C2=Cc3c(C)c([C@@H]4CCC=C4C(=O)OC)c(C)n3[B-](F)(F)[N+]2=C1C 195387384 DKESDYGEUHMTJD-RTBURBONSA-N 496.363 4.972 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1C1=CCNCC1 205728772 HSHHWAFBKUGCOV-UHFFFAOYSA-N 489.022 4.505 0 1 JJAF O=C(NC[C@@H](c1cnc(C2CC2)nc1)N1CCC(F)(F)CC1)c1cccc(Cl)c1Cl 207676784 OUFADCNRRLYFLU-KRWDZBQOSA-N 455.336 4.863 0 1 JJAF CCc1c2c(nn1CCO)C(=O)N(c1cc(C)c3onc(C)c3c1)[C@@H]2c1ccc(Cl)cc1 220221648 KOYGJJMRJVPCNS-JOCHJYFZSA-N 450.926 4.599 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(CCO)cc3[nH]2)cc1OC 587057673 QOYZEWSUZIMSMP-UHFFFAOYSA-N 451.910 4.688 0 1 JJAF COc1ccc(Cl)c(-c2ccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2F)c1 587143437 SLTFOLZZQJWVGZ-UHFFFAOYSA-N 459.930 4.948 0 1 JJAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(Br)ncc(Br)c2[nH]1 587147400 LAQRBWYKVOFIEL-UHFFFAOYSA-N 469.087 4.829 0 1 JJAF CC[C@H](c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)n1cc(I)c(C)n1 587184834 FDMPZWQCORTJIR-CYBMUJFWSA-N 452.193 4.830 0 1 JJAF O=C(N[C@@H](c1ccccc1)c1nc2cnnc(O)c2[nH]1)OCC1c2ccccc2-c2ccccc21 587225929 ZISOERYAVLRDQS-QHCPKHFHSA-N 463.497 4.687 0 1 JJAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587338256 NORFDLOMFQBRQY-YWEHKCAJSA-N 485.515 4.568 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]1c1ccc(F)cc1 587349862 VWEGBPYDYNCQMF-VAVYLYDRSA-N 476.463 4.847 0 1 JJAF CCOc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587538791 GIICJINCHWJVJN-GCJKJVERSA-N 457.276 4.962 0 1 JJAF COCOc1ccccc1[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585767 FYCUIEWNZNFLFJ-SHQCIBLASA-N 455.466 4.675 0 1 JJAF O=C(O)c1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606631 DYNIRIBSBUXMLM-NEKDWFFYSA-N 464.429 4.540 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cl)cc3OC)c(=O)c3ccccc23)c(O)c1 587664900 GNHOVRTUICSJFK-UHFFFAOYSA-N 477.948 4.966 0 1 JJAF COCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587680207 UBSWJPKGEFGSKG-WYRIXSBYSA-N 473.180 5.000 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cccc2N2CCN(C)CC2)N1 587681301 WSWFABZLXLPEAC-ZSEKCTLFSA-N 497.250 4.726 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587697693 SVJGABVFCLCZJY-WVDJIFEKSA-N 489.168 4.805 0 1 JJAF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1cccc(Cl)c1 587698133 HXEHHFQASPQSGS-WIUDPPPLSA-N 478.749 4.836 0 1 JJAF CCOC(=O)[C@]1(c2cccc(Br)c2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587725490 QKHKYLAQEPSYSY-GIGQVBGESA-N 489.154 4.831 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)cc2C(=O)O)N1 587740571 YNLUAKGIEOJVNG-VPTHRUTESA-N 490.110 4.515 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587768209 LPJVLVMMBLJGSM-IQMFZBJNSA-N 475.402 4.991 0 1 JJAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCOCC2)c1O)Nc1cccc(Cl)c1Cl 653873792 LXEQNEDMTPKYPJ-UHFFFAOYSA-N 479.769 4.949 0 1 JJAF CCOc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1OCc1cscn1 962621540 ABWUNJVHPRFDOM-JXFKEZNVSA-N 494.491 4.708 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1c(C)nn(C)c1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678130 PJLSUBBQWWOTOC-QFIPXVFZSA-N 473.495 4.861 0 1 JJAF COc1ccccc1C1=COc2cc(O)ccc2[C@@]12NCCc1cc3cccc(OC)c3nc12 963027862 ALWHTAZMZGPPAG-MUUNZHRXSA-N 452.510 4.780 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2cccc(CN3CCCC3)c2)(C2CCCC2)N1 963229764 PZAUCLNRZWXQCA-PXJZQJOASA-N 455.602 4.863 0 1 JJAF CCc1nn(Cc2ccc(-c3nc4cc(Br)cnc4[nH]3)cc2F)c(CC)c1CC(=O)O 1772587542 XAXJCITZMHFXLQ-UHFFFAOYSA-N 486.345 4.523 0 1 JJAF COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5CCCN(C)CC5)cc4)n[nH]c3c2)c1F 1772598316 DXIOQMYZLOTSFT-UHFFFAOYSA-N 491.542 4.911 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N[C@H](N)N([C@H](C)c2ccccc2)C1=O 1772615656 QQSLGIHTNHTVGI-PGKNDPCVSA-N 473.661 4.791 0 1 JJAF COc1cccc(CNC(=O)c2cccc([C@@H](C)Oc3cccnc3Nc3cnn(C)c3)c2)c1 1857636247 ZFYQKUOZOZOKSY-GOSISDBHSA-N 457.534 4.637 0 1 JJAF Cc1ccccc1NC(=O)CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)o1 1857752819 GECZYMUBMFBGAQ-UHFFFAOYSA-N 479.587 4.799 0 1 JJAF C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2C(=O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]3(C)[C@@H]21 2356508884 TVFYDIBVHPZYML-KVAKAIRMSA-N 488.709 4.501 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC(C)=O)c(OC)c1OC)C[C@H](C)[C@H](C)[C@@H]2OC 2356628518 WLQSCGBIFSJSML-OKHZJLECSA-N 474.550 4.838 0 1 JJAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356823502 NIIZABNQOIJJNF-YCXSIPJTSA-N 456.695 4.662 0 1 JJAF COc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)O)c(OC)c1 3594406 PTVNOQLNJZIDQM-QFIPXVFZSA-N 498.373 4.805 0 1 JJAF NCCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 3639578 TUDJYAHDIJKIBJ-UHFFFAOYSA-N 460.453 4.687 0 1 JJAF CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1cnc(-c3ccccc3)[nH]1)CC2 3942900 ODQZDIKXBXEYOO-VWLOTQADSA-N 491.680 4.509 0 1 JJAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1cccc2ccccc12 13777683 ICPWQNURJPTVSL-QOOWVRKXSA-N 491.591 4.968 0 1 JJAF O=C(Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1)NC1CC1 13798702 IQFODEQLCDJNPB-DEOSSOPVSA-N 483.572 4.640 0 1 JJAF CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)c5ccccc5)CC4)ncn3)cccc2s1 14974182 KBQSSPLGZPUGGF-UHFFFAOYSA-N 488.617 4.894 0 1 JJAF CC(C)(CC(=O)O)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2cc3ccccc3s2)c1=O 25434713 RSNXHCVJIGTWLL-AEFFLSMTSA-N 464.587 4.567 0 1 JJAF biogenic O=c1[nH]c2ccccc2n1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26379130 DYLJDEUIZSKBJX-KCWPFWIISA-N 474.555 4.502 0 1 JJAF CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 29129870 QCTACFWJSRSNOJ-OAHLLOKOSA-N 463.925 4.514 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2 40411377 RTBRYAGVXCGXOY-HXUWFJFHSA-N 453.533 4.514 0 1 JJAF in-vitro O=C(CC[C@@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1 49000036 RPEDWPSRPWEPAU-VWLOTQADSA-N 455.986 4.545 0 1 JJAF Cc1ccc(-c2c(CC(=O)Nc3cccc(S(C)(=O)=O)c3)c(C)nc(CC(C)C)c2CN)cc1 66157045 NHAUQWBHSXFYPU-UHFFFAOYSA-N 479.646 4.607 0 1 JJAF COc1cccc(Nc2nc3cc(C(=O)N[C@@H](CC4CCCCC4)C(N)=O)ccc3n2C(C)C)c1 82191754 YLHWXDITUDFWKS-QHCPKHFHSA-N 477.609 4.924 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2C[C@@H]2CCCO2)cc1 82222760 XUPFJJQONCKRBU-AVRDEDQJSA-N 471.561 4.675 0 1 JJAF O=C(NC1CCN(Cc2ccccc2)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1 95576813 RCRNSMOEIUFERY-UHFFFAOYSA-N 474.624 4.861 0 1 JJAF O=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1N1CCN(c2ccccc2)CC1 95579403 DRLIUXPFNZYGQX-UHFFFAOYSA-N 459.553 4.726 0 1 JJAF Cc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(F)c2)s1 95584309 XHFOTDSPZGWQJJ-UHFFFAOYSA-N 479.946 4.633 0 1 JJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)N[C@H]4CC[C@H](O)CC4)nc3)cc12 114714061 PXOSBNHUMABJOZ-UWUNEBHHSA-N 481.622 4.592 0 1 JJAF CC(C)Oc1ccccc1-n1nc(OC2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1 145031473 CLSLOWKHEUDMRP-UHFFFAOYSA-N 490.025 4.783 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)Nc2nc(-c4ccccc4)cs2)OCO3)cc1 169302745 BQEVXSNRXFARIR-UHFFFAOYSA-N 493.566 4.900 0 1 JJAF CCOC(=O)/C=C\C(=O)Nc1cccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)c1 169346320 MAHHWLPJJVZQJX-CMTLODJQSA-N 488.628 4.751 0 1 JJAF COCCOc1cccc2c(NCc3ccccc3)nc(-n3c(OC)nc4ccccc43)nc12 218971110 LIEWCJHWKCVHDV-UHFFFAOYSA-N 455.518 4.615 0 1 JJAF NS(=O)(=O)C[C@H](CC(=O)Nc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)c1ccc(O)cc1 473154581 ISTXMMPVNQIJCM-HNNXBMFYSA-N 495.384 4.892 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(F)cc1 587170644 SJFMPLJREWHFQK-UHFFFAOYSA-N 457.487 4.556 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587332412 GEUKJGNURRCLER-SHQCIBLASA-N 477.488 4.854 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCN(CCOCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 587349168 YDGBMCGMIPWNFV-SANMLTNESA-N 461.533 4.942 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1Br 587542479 YHJYIXXBTSNNML-GCJKJVERSA-N 457.276 4.875 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583587 UAMSCFVLRGTEJX-LEAFIULHSA-N 473.525 4.732 0 1 JJAF O=C(O)c1cccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606234 DCXGDWFCLJKYOQ-FIPFOOKPSA-N 464.429 4.540 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587694449 LPMGVISYVRKHJP-FVINQWEUSA-N 489.168 4.805 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(F)c2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587714810 BRKMLVNCKFGJND-GWNMQOMSSA-N 478.255 4.876 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(O)cc2I)N1 587738692 QEYOYAMZXSGIJC-PWJLMRLQSA-N 462.100 4.522 0 1 JJAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587760336 PDSQVUBUVVIDLR-PSLXWICFSA-N 473.342 4.603 0 1 JJAF COC(=O)CCc1c(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccn12 587770861 RNCHWBRYIFFXGB-JCQPUDPBSA-N 459.359 4.879 0 1 JJAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1csc(-c2ccncc2)n1 621428617 JSDKYIOARKDTMP-LXKWBGADSA-N 489.622 4.924 0 1 JJAF O=C(OCc1ccccc1)N1[C@H]2CCC[C@@H]1C[C@]1(C2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962774842 YJKULOWTWCRNPG-VTKNMLBTSA-N 472.507 4.881 0 1 JJAF C[C@]1(CSc2nncs2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963025681 RDKONWSZGOTISY-MBSDFSHPSA-N 499.017 4.832 0 1 JJAF Fc1cccc2c1[C@@H](c1c3ccnc-3[nH]c(I)c1F)N1CCC[C@H]1C2 963099724 JVWPCPVLXRVWGA-GTNSWQLSSA-N 451.258 4.507 0 1 JJAF O=C(NCc1cccc2ccccc12)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857744451 FTRFHXJYAIAQKV-XMMPIXPASA-N 486.955 4.788 0 1 JJAF O=C1[C@H]2C[C@@H](CN2Cc2ccc(C(F)(F)F)cc2)Oc2ccccc2N1Cc1ccccn1 2356332604 GRLOASMPELEEAW-RBBKRZOGSA-N 453.464 4.669 0 1 JJAF O=C(Nc1nc2cc(Cl)ccc2s1)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 2929162 UWLQCJJVPZRTNH-HNNXBMFYSA-N 487.006 4.537 0 3 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 12727083 QMLONRSHUXDIFQ-AREMUKBSSA-N 466.509 4.734 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCCCC1)O2 777565 XMMCCUNVNZPUJG-BVAGGSTKSA-N 494.632 4.771 0 1 JJAF CCN1c2ncc(CCOc3ccc4cc(C(=O)O)ccc4c3)cc2C(=O)N(C)c2cccnc21 13671792 OHOITFWQLUWNNS-UHFFFAOYSA-N 468.513 4.698 0 1 JJAF CCCCCC[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC 13779845 FGGZMWKYWUHDBI-SPHOGXRMSA-N 499.737 4.539 0 1 JJAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)CC(=O)N23)c1 26771968 LAGMSUYCUYQTRG-SQHAQQRYSA-N 485.971 4.715 0 1 JJAF biogenic COc1cc2c(cc1CN1CCC(O)CC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 28822294 SWNMYCCESFIDML-UHFFFAOYSA-N 467.569 4.986 0 1 JJAF CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1 38852460 XAQZJRAEQPCWMI-UHFFFAOYSA-N 494.669 4.672 0 1 JJAF CC(=O)O[C@@H]1O[C@@H]([C@@H]2CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 40762685 OJBGNWDNIGFDEV-APCVABNASA-N 462.627 4.821 0 1 JJAF in-vivo COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCOc3ccccc3)n2)cc1 45191699 MYOAPUUCPXYLNC-QHCPKHFHSA-N 463.582 4.750 0 1 JJAF COc1ccc2c(c1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H](Cc1c[nH]c3ccccc13)CO2 45374074 ZUFKJDGEUXOLNV-NRFANRHFSA-N 462.571 4.680 0 1 JJAF COc1cccc(-c2cc(-c3cn(-c4cc5ccc(O)c(C)c5oc4=O)nn3)ccc2OC)c1 53299127 JQYQDBQURJAPDN-UHFFFAOYSA-N 455.470 4.739 0 1 JJAF O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12)c1ccccc1 72124315 RYBPFUFSJMUWFY-UHFFFAOYSA-N 477.503 4.775 0 1 JJAF COc1ccccc1CCNc1nc(NCCCOC(C)C)nc2cc(OC)c(OC)cc12 82128113 ILFIAAAINFZZOS-UHFFFAOYSA-N 454.571 4.537 0 1 JJAF CSCC[C@H](Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)C(=O)NC[C@@H]1CCCO1 82193283 XNHWEYRKMWPEBM-HOTGVXAUSA-N 459.559 4.658 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 95578913 NHIPWBOQIBZBNP-KKUQBAQOSA-N 497.655 4.562 0 1 JJAF O=C1N[C@H](c2ccccc2)COCc2cnnn2CC[C@H]1Cc1ccc(-c2ccccc2)cc1 95664683 ZGAPOYBWTLREBX-BDYUSTAISA-N 452.558 4.582 0 1 JJAF O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(COc3ccc4ccccc4c3)nn2)cc1 96933872 VHJHPNDJOACRFO-UHFFFAOYSA-N 484.581 4.521 0 1 JJAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2CC3=C4C[C@@H](OC)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@]1(C)C2=O 103169775 CCIZHVYHJSDEGH-FCCPYPGWSA-N 484.589 4.810 0 1 JJAF COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1CCN(C)C1 114821364 UJTDMNARLIOVGT-CYBMUJFWSA-N 463.763 4.881 0 1 JJAF C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)cc2)CC1 138476599 ICHIXQJTYIHTMW-QFIPXVFZSA-N 496.696 4.894 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCN4C(C)C)cc3)oc2c1 168905119 BHWCYYVRWYIONW-RXVVDRJESA-N 460.578 4.997 0 1 JJAF CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C\[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 169293002 LYHWACCLUSDGME-ICVQGHPASA-N 477.645 4.767 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)no1 169690254 PIPHYCVTSUGRRC-WOJBJXKFSA-N 479.286 4.648 0 1 JJAF C[C@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 253640579 ZSTFXESXNAUVHS-GQDFKNHFSA-N 477.693 4.594 0 1 JJAF CC(C)(C)OC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3[S@@]2=O)cc1 299825572 LQWSSUMUPPIATP-UMSFTDKQSA-N 480.542 4.536 0 1 JJAF CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4cccc(N)c4)n3)ccc21 473106914 ZKRFQLDCABQAKG-MHZLTWQESA-N 457.553 4.976 0 1 JJAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Cl)cc(Br)c2[nH]1 586951811 AIUIMCRYOXQRNY-UHFFFAOYSA-N 469.773 4.903 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc12 586961880 TWIURSGZZLGYTR-OLMNPRSZSA-N 475.412 4.723 0 1 JJAF Cc1cncc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011287 QQNGXUVIYSXMED-JRXORCGPSA-N 475.974 4.896 0 1 JJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(Br)cnc(Br)c2[nH]1 587044029 XHCWOJAMZVWNTK-SNVBAGLBSA-N 488.592 4.792 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(I)cnc2[nH]1 587192121 RHZKUOIJUUGTLQ-HNNXBMFYSA-N 464.307 4.519 0 1 JJAF CN(CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194165 NGTUYDGCVVAAJC-UHFFFAOYSA-N 496.611 4.819 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@H](NC(=O)OC(C)(C)C)C3CCCC3)nc2c1 587227171 VXGBYDFATQCBMT-OAHLLOKOSA-N 452.349 4.868 0 1 JJAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc(I)cc3[nH]2)c1 587242706 ZYMVUGFYCCCOMJ-UHFFFAOYSA-N 451.264 4.887 0 1 JJAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(I)cnc2[nH]1 587247193 JLWRHTXJONUPAP-UHFFFAOYSA-N 456.287 4.977 0 1 JJAF Nc1ccc2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587329858 ATSDSGIZPUKFKR-LBNVMWSVSA-N 451.453 4.961 0 1 JJAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587521596 BSIQRZAYMGGLFG-SANMLTNESA-N 453.535 4.501 0 1 JJAF COCOc1cccc([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587588880 UQZVIQAKOGDTHC-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF CCCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587688111 WHTPHFWRXGOUCY-GIPWTMENSA-N 482.191 4.885 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587693875 FVWYKEUUCXGJNC-LAJNKCICSA-N 468.750 4.542 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(OC)c2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587718781 JNYPAOJFEBAUTG-UZJPJQLHSA-N 490.291 4.745 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2CCN(CC(=O)OCc3ccccc3)CC2)N1 587771652 WIKVINRRCZCNMR-UPCLLVRISA-N 475.402 4.619 0 1 JJAF COC(=O)COc1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587798443 XWDHEESQVFBPSA-PUAOIOHZSA-N 484.365 4.966 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(-c4cc(O)cc(OC)c4)c3)[nH]c2c1 587930594 DPXWJRUDGULDMA-UHFFFAOYSA-N 451.548 4.690 0 1 JJAF C[C@]1(CC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962631774 GBOSOUGNVRHIDX-IOWSJCHKSA-N 493.607 4.845 0 1 JJAF CCOC(=O)CCC[C@]1(c2cccc(Br)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216897 AQVUPQUQAURETB-RCZVLFRGSA-N 497.389 4.573 0 1 JJAF Cc1cc(=O)n(-c2ccccc2F)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1 1772644213 CDOXNDLQNWWSNK-UHFFFAOYSA-N 469.476 4.611 0 1 JJAF COC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)cc1Nc1cc(OC)c(OC)c(OC)c1 1857652759 WHEVOWVUZWASCZ-UHFFFAOYSA-N 489.546 4.997 0 1 JJAF C=C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C 1857765023 UFAUCOPNKSUVRE-UHFFFAOYSA-N 497.603 4.655 0 1 JJAF O=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1cccc(O)c1 2356695527 KGEBEOHZPNIDOO-PXJZQJOASA-N 496.471 4.724 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@H](SCCN1CCN(c3ccccc3)CC1)c1ccccc1CO2 11688754 STPDAHXJTOUKPU-SANMLTNESA-N 460.599 4.922 0 1 JJAF CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2[C@@H](O)C(C)C)c1 13443663 RRNALAYMXGNJNS-MVNQZMKCSA-N 465.638 4.741 0 1 JJAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OCC)C1=O 15954495 IJYHKWJSQCDTEG-YIXXDRMTSA-N 459.590 4.832 0 1 JJAF biogenic O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1)C1CCCC1 25199921 WUIHFOSTRHBEDN-DENIHFKCSA-N 485.506 4.604 0 1 JJAF biogenic Cc1cccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)c1C 29407054 LDZWZJLGJLMJSF-VWLOTQADSA-N 467.525 4.530 0 1 JJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCC(=O)O)c1ccccc1 38149647 JEJWNQZGLAXVKT-KRWDZBQOSA-N 465.390 4.668 0 1 JJAF CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCC[C@H]1CC(=O)O 38578038 XYLHWYSIVHTCSV-LBPRGKRZSA-N 495.420 4.706 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82210922 XOLBTEVWFWNJAL-ZEQRLZLVSA-N 488.669 4.509 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccc(F)cc1 95605175 KXTDYBDROYGOSG-SYZUXVNWSA-N 490.619 4.983 0 1 JJAF CC(C)(C)[C@H](Nc1ccc(-n2cnc(C(F)(F)F)c2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170580 OKRPHSFKGLEHDY-OAQYLSRUSA-N 489.498 4.690 0 1 JJAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cn2)c1 114345892 GXEXJAZQFXRCFD-CYBMUJFWSA-N 480.450 4.568 0 1 JJAF CCOc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114803454 GMWVVFKBBGTTEY-UHFFFAOYSA-N 498.627 4.610 0 1 JJAF CC[C@@H](Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 168400612 CTBIJMZOVXFZMW-IYJVBRSBSA-N 459.435 4.660 0 1 JJAF CC(C)(C)N(C[C@@H]1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169339417 MKKIOROUOXHJLH-AWEZNQCLSA-N 470.454 4.952 0 1 JJAF C[C@H](Oc1ccc2nc(N)n(C[C@@H](O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F 169351138 POQVSNVXDFTBIQ-ISVAXAHUSA-N 468.785 4.749 0 1 JJAF Nc1nc(-c2ccn3c(-c4cc(Cl)cc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F 169704746 QYNBIMXPCRURFE-UHFFFAOYSA-N 479.825 4.517 0 1 JJAF N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1 169706507 PAWYOAJXAZJAQU-CABCVRRESA-N 453.534 4.554 0 1 JJAF CC(=O)c1c(O)c(CC=C(C)C)c(O)c([C@@H](c2ccccc2)c2c(O)cc(C)oc2=O)c1O 200418200 DZNLZPYKBPPCSJ-FQEVSTJZSA-N 450.487 4.662 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@H](CN5C(=O)Cc6ccccc65)C4)cc23)ccn1 200794028 DVYYAUBOVQKOKT-AUSIDOKSSA-N 479.584 4.811 0 1 JJAF C[C@@H](C1CCN(c2c(S(C)(=O)=O)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1)N(C)C 203803424 UUWUGRZCKQWTPA-INIZCTEOSA-N 488.053 4.831 0 1 JJAF CC1(OC(=O)N2CCC(c3cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc4o3)CC2)CC1 204943576 ADPGUJRLSZAKJG-UHFFFAOYSA-N 472.538 4.906 0 1 JJAF CC(C)CN(C)c1ncc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)cc4)ncc23)cn1 219759648 GEUVPWQYCJXJSW-OAHLLOKOSA-N 462.533 4.529 0 1 JJAF CCN(CC)CCCNc1nc2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl 299820115 HAPVSCJBPGQQAF-SFHVURJKSA-N 465.425 4.927 0 1 JJAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1 299831606 QZYMRJVVDVLWFH-AOHZBQACSA-N 452.470 4.866 0 1 JJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 586940886 JEPZOPRORSOIAW-CMDGGOBGSA-N 464.385 4.511 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2c1 587015018 BYXVPSWHIVYVNP-UHFFFAOYSA-N 453.376 4.911 0 1 JJAF O=C1CSc2ccc(-c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)cc2N1 587044419 WCGHKYPYSFTXLY-UHFFFAOYSA-N 470.963 4.728 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1c1ccc(F)cc1 587325084 WLAWBYUEGZKQCM-DENIHFKCSA-N 454.251 4.500 0 1 JJAF C[C@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369761 OOSVBMIETLQCTB-RBBKRZOGSA-N 496.343 4.760 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587449146 AICOWESOGAAPIQ-XNSLBHDRSA-N 468.505 4.793 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4cc(C)ccc4O[C@H]1c1ccc(OC)c(OC)c1)[C@@H](C2)C3=O 587455028 HSTYWEYRATXZJP-MDZDMXMASA-N 472.493 4.524 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587555927 MQPZHLLOUFRNCJ-IERDGZPVSA-N 461.779 4.874 0 1 JJAF COc1ccc(C(=O)CC[C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587598978 CPQIMIXWLAVPJM-SHQCIBLASA-N 476.481 4.629 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1ccccc1O[C@@H]2c1ccc(O)cc1 587615773 HIGHQVMZCXNVNN-LBNPDIFZSA-N 466.445 4.815 0 1 JJAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(OC)cc3)c(-n3nnc(C(=O)OC)c3C(=O)OC)c2c1 587643781 XHPRHLRPQKCPQU-AWEZNQCLSA-N 462.506 4.511 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)CN3CCC(C)CC3)c(=O)c3ccccc23)cc1OCC 587671000 XOVJHYHAZKDSDN-HXUWFJFHSA-N 477.605 4.869 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2N2CCOCC2)N1 587676863 GHZHZMUXWXUREK-FKIZINRSSA-N 484.207 4.811 0 1 JJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(N)c1Br 587677731 LKUMCWGSMJAPLW-NIVTXAMTSA-N 458.169 4.739 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cccc2N2CCN(C)CC2)N1 587681292 WSWFABZLXLPEAC-ASSNKEHSSA-N 497.250 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc3c(c2)OCCO3)(C(F)(F)F)N1 587705091 LMWSEZNIDNXZTC-GIPWTMENSA-N 488.275 4.924 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2I)N1 587740931 YYYGIZUSMNEYRR-DYZYQPBXSA-N 460.128 4.991 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN(CC2CCCCC2)C1 587869076 AGRXAQUFDHSZDS-SFHVURJKSA-N 450.505 4.905 0 1 JJAF O=S(=O)(NC1C[C@@H]2CC[C@H](C1)N2CCOc1cccc(-c2ccccc2)c1)c1ccc(F)c(F)c1 653698662 XIXKXTYXCCOARP-NOTZXAQLSA-N 498.595 4.985 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccc(Br)cc1)(C(C)(C)n1cncn1)N(C)[C@@H](C)C2 962618740 DOHSOHJLNKTAFC-FYSMJZIKSA-N 485.426 4.613 0 1 JJAF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccccc2Cl)NCCc2ccc(C(=O)N(C)C)cc21 962927326 QJPLQPWRHSAQDC-MUUNZHRXSA-N 471.988 4.853 0 1 JJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccccc1C=O 962974990 XDYQQUWWYAOWGP-CYFREDJKSA-N 487.886 4.707 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2c(Br)ccc3c2OCO3)N1 963169127 HBXRVAUQTKCINC-IUODEOHRSA-N 478.648 4.538 0 1 JJAF Cc1cncc(Oc2cccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2)n1 963177107 JFNRRTYKRHQHOS-QUCCMNQESA-N 463.843 4.938 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccccc2I)NCCc2c(OC)ccc(Cl)c21 963269935 MYDWIFBYDAYTPF-NRFANRHFSA-N 499.776 4.686 0 1 JJAF COc1cc2ccccc2cc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccnc1)C3 1857554388 BWKVOBSKNFNNHP-JOCHJYFZSA-N 482.609 4.710 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)c(C(F)(F)F)c4)c12)CCC3 1857565867 BPNZUMZJGZOQCA-UHFFFAOYSA-N 451.452 4.522 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2)cc1 1857570790 QQFJAFNOMYYFAM-XPWALMASSA-N 459.633 4.876 0 1 JJAF Cc1nnc2n1-c1ccc(NC(=O)C3CCN(C)CC3)cc1[C@@H](Nc1ccc(Cl)cc1)CC2 1857586585 XESALRIQHGZGJX-QFIPXVFZSA-N 465.001 4.609 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)c12)CCC3 1857589675 AGFHASBQYOXYCC-UHFFFAOYSA-N 469.442 4.661 0 1 JJAF CCOC(=O)c1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1 1911572389 CMWIBKSOZXOJRP-UHFFFAOYSA-N 482.587 4.652 0 1 JJAF CN=c1[nH]ccc(-c2cc(-c3nc[nH]n3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F 1911574297 MXSPHGKHZVCALT-UHFFFAOYSA-N 486.461 4.610 0 1 JJAF CC1=C[C@H](CNC(=O)c2cccc(F)c2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356319135 FOJUOBMWZQBUCJ-JBRSBNLGSA-N 451.586 4.854 0 1 JJAF CC1=C[C@H](O)[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@@]23C)OC1=O 2356326554 YFYJFZURUNKVJA-SOMGRBRLSA-N 496.644 4.567 0 1 JJAF COc1ccc([C@@H](CNC(=O)C=Cc2ccccc2)OC(=O)C=Cc2ccccc2)cc1OC 2356413978 CUXXAUBWEIJETF-AREMUKBSSA-N 457.526 4.831 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356617909 WYSCHOWKFGZWEY-PSHGXQJKSA-N 456.623 4.508 0 1 JJAF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356790426 FOGMBFNGZYWDLG-BBUBUWRQSA-N 462.715 4.793 0 1 JJAF COC(=O)C1=C(C)N(C)C(NCc2cccc(C(F)(F)F)c2)=N[C@@H]1c1cccc(Cl)c1 199730870 DIFBADFWLVYFHV-LJQANCHMSA-N 451.876 4.938 0 3 JJAF COc1cc(/C=C2\C(=O)N(c3ccccc3Cl)[C@@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861030 DEOBMPMMJDKEFH-WNRWPCNTSA-N 499.972 4.867 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)cc1 4045987 UMVIVXKTHOZKAB-AHKZPQOWSA-N 457.574 4.602 0 1 JJAF O=C(c1ccc(O)cc1)[C@@H]1c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@H]1c1cc(O)cc(O)c1 13383257 NNTKNQXSDDQTKC-ZWEKWIFMSA-N 470.477 4.816 0 1 JJAF biogenic O=C(O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 13558492 ZKISXIXLRWGPKA-SXOMAYOGSA-N 492.660 4.914 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1 38140975 IKDPHCOJIWPJEY-VVBPWWLESA-N 488.034 4.521 0 1 JJAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1 38576901 VQMGEUANONTLHB-UHFFFAOYSA-N 484.522 4.696 0 1 JJAF Cc1ccc(N(C(=O)c2c(F)cccc2F)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 45494969 AUJFAPPIIMFUJD-UHFFFAOYSA-N 480.492 4.518 0 1 JJAF O=C(CCN1CCC(c2cc[nH]n2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66074113 MVNJJVINZXAHPX-FQEVSTJZSA-N 461.397 4.526 0 1 JJAF Nc1ccccc1NC(=O)/C=C/c1ccc([C@H](N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 66100100 ROYHOFXRGUTLAA-MNTLFOFUSA-N 454.452 4.578 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2Cl)C1=O 66112543 TZLRBFBVBXLJGZ-SIKLNZKXSA-N 456.373 4.958 0 1 JJAF O=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1 68250852 MVGGESVLDQUSPU-UHFFFAOYSA-N 470.407 4.594 0 1 JJAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C)c1 72118718 NVVLHMVXBZDVIY-HSZRJFAPSA-N 474.630 4.757 0 1 JJAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1 72180127 UJEJPGBJIHYJAE-UHFFFAOYSA-N 464.928 4.964 0 1 JJAF CCCCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071501 QSQRTUNVIDAQHX-HXUWFJFHSA-N 453.633 4.758 0 1 JJAF CN1CCC[C@H]1CCn1c(CCc2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82184568 YTCOBEZWVVTAHV-QHCPKHFHSA-N 458.585 4.847 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C[C@H](O)CSc1ccc(F)cc1)CC2 84688771 FSESYEMXAXXWSH-HFZDXXHNSA-N 453.579 4.944 0 1 JJAF C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1cccs1 103189584 STGWNCHDRNESAZ-PWJLMRLQSA-N 451.784 4.781 0 1 JJAF Cc1ccnc(-c2nc3cnccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1 118094407 CHCPPNZISMLBDN-UHFFFAOYSA-N 466.589 4.970 0 1 JJAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc([C@H]3CCCNC3)cc2)ncc1C(F)(F)F 147733211 WINJCYJRNKWDAB-FQEVSTJZSA-N 483.538 4.519 0 1 JJAF Cc1nn(Cc2ccc(NC(=O)OCc3ccccc3Br)cc2)c(C)c1CC(=O)O 169704007 ONLKAADPNGLENC-UHFFFAOYSA-N 472.339 4.687 0 1 JJAF COc1cccc(COC(=O)[C@@H]2C(C)=NC(=O)N[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 169729924 ZZQQWGNZKSNZOE-FTJBHMTQSA-N 488.540 4.868 0 1 JJAF FC(F)(F)c1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ncnc7nc[nH]c67)cc5[C@@H]43)[nH]c2c1 207808759 VIHOLRDHXHCYBI-RYRKJORJSA-N 450.380 4.682 0 1 JJAF COC(=O)CCc1ccc(Oc2cc3cc(-c4cnccn4)[nH]c3cc2[C@H]2CCC(=O)N2C)cc1 209696273 ZXCCXBKGJRIJQM-XMMPIXPASA-N 470.529 4.816 0 1 JJAF COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1ccc3cccnc3c1)c1ncc-2[nH]1 230574397 HAALMCLPWHHKDO-FQEVSTJZSA-N 498.543 4.787 0 1 JJAF CCC(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@@H](C)[C@H]1C)OCO3 238740025 AFVCAZWALZYFLB-XDEPDNQISA-N 472.534 4.939 0 1 JJAF COc1cccc([C@@H]2NC(=O)C[C@@H]3C[C@H](C)[C@H](c4cccc(OC)c4)N3C(=O)C=CC[C@@H]2C)c1 254017973 PQYBFEBEHIYHIZ-YXSHIDJSSA-N 462.590 4.826 0 1 JJAF CC(C)(O)/C=C/C[C@](C)(O)[C@]1(O)CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255280729 XLMGQIWAQRLJOD-DMDPLUFTSA-N 492.741 4.586 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@](C)(CO)[C@@H]2CC4)O1 257410666 DVXXYXKKUSGEIB-ZHESQCDGSA-N 470.650 4.983 0 1 JJAF endogenous,in-man COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)F)ccc2-n2cccc23)cc1N(C)C 299828344 QWEHIZAOKREMOE-UHFFFAOYSA-N 482.531 4.710 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Br)ncc2[nH]1 587141490 RDBKWPWUNFMGMZ-CQSZACIVSA-N 475.771 4.579 0 1 JJAF Ic1ccc(-c2nc3cnc4ccccc4c3[nH]2)cc1I 587178564 FNNGJGIJSAKQJB-UHFFFAOYSA-N 497.077 4.987 0 1 JJAF C[C@@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360138 LVUQAGNATSOWDF-AHWVRZQESA-N 482.529 4.716 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N(CC)CC 587573282 SOUMDGIZOLFNDT-LSYYVWMOSA-N 491.540 4.741 0 1 JJAF Brc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2N2CCNCC2)cc1 587621036 NTDCAVFOQFJAHL-UHFFFAOYSA-N 475.188 4.646 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3c[nH]nc3C)c(=O)c3ccccc23)c(O)c1 587663347 APZIXDZVERGBPP-UHFFFAOYSA-N 473.577 4.896 0 1 JJAF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccc(Cl)cc1 587702771 WJGAOHYBYYABAI-XUSGNXJCSA-N 463.782 4.988 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)N1 587764629 GKBFIFYJVDJYNK-IZHWHUGBSA-N 470.386 4.789 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)n1 587764841 RLQXQBIMXVGBRO-YEJXKQKISA-N 458.331 4.647 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587829399 WMFHGRDCZFIZLE-UVQUFPMPSA-N 454.380 4.522 0 1 JJAF CCOCCCn1c(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)nc2ccccc2c1=O 587863250 FDJXJIAOEIKPDS-UHFFFAOYSA-N 472.467 4.703 0 1 JJAF CCOC(=O)CC[C@@]1(c2cccc(Br)c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962618993 CYGHEZVEPDPDAL-UPCLLVRISA-N 476.411 4.930 0 1 JJAF COc1cccc2c1C(=O)[C@]1(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N13)[C@H](c1ccccc1)O2 962660433 HIQDAHVMCCQSMW-NPBSGPTKSA-N 494.547 4.554 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCC[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962695982 JRFNOHMRUQFWTM-ULUCGAEXSA-N 486.506 4.838 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(Br)c(F)c2)(C2CC2)N1 962721702 WDENVEAZQCYYAV-MJGOQNOKSA-N 476.239 4.999 0 1 JJAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc(Br)c1OCc1ccccc1 962925659 WVXDFYVODQORTQ-UGKGYDQZSA-N 486.337 4.864 0 1 JJAF COc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OCC(=O)Nc1ccc(C)cc1 963050982 DIEWKOXSOALIPX-MUUNZHRXSA-N 483.568 4.813 0 1 JJAF COc1cc([C@H]2NCCc3c(C)ccnc32)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 963064474 AMSUMYQRTCMKPK-HSZRJFAPSA-N 496.405 4.722 0 1 JJAF COc1ccc([C@@]2(c3c(Cl)ncnc3Cl)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963607795 KIPKHBPMUFZCCZ-JCQPUDPBSA-N 460.361 4.635 0 1 JJAF CSc1ncc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c(Cl)n1 963841032 FUPUVTYKWXKWEI-KDOFPFPSSA-N 463.987 4.886 0 1 JJAF CO[C@H]1CCC[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1 1772645149 USHRMILNXGTQSC-BVZALQNUSA-N 498.986 4.654 0 1 JJAF CNC[C@@H]1CCCCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc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c1ccc2c(c1)OCO2)c1cc([C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)on1 61906534 XATIIGVPMBCXPE-SFHVURJKSA-N 453.882 4.676 0 3 JJAF C/C=C/c1cccc(-c2nc(C(=O)N3CCCCC3)cc3c2[C@H](CCO)N(C(=O)NC(C)C)C3)c1 95567055 BTTONUDKLXHCOZ-VNXRSIPHSA-N 476.621 4.765 0 3 JJAF O=C(Nc1ccc(F)c(Cl)c1)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205212553 ARCGUGSPHIDSGS-UHFFFAOYSA-N 482.821 4.602 0 3 JJAF CNC(=O)c1cc(NCCCNCc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc12 1553143 JGCDJTBUSPFPEC-UHFFFAOYSA-N 450.892 4.858 0 1 JJAF COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1 6041473 PRPUBBKCAZURSJ-YYONTGNISA-N 488.565 4.505 0 1 JJAF CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 6137757 KTVOIBPPBRBFNM-CLFWJIOASA-N 499.677 4.572 0 1 JJAF biogenic CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 13444717 VMZMMCADYHQFBW-UHFFFAOYSA-N 452.595 4.758 0 1 JJAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 13493214 RLFZBFAFJOTOBU-NJRZHNRPSA-N 485.540 4.593 0 1 JJAF CCCCN(C)C(=O)[C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N(C)CCCC)C3)cc2)C1 13726237 UAIZRONXXKKKNF-VSGBNLITSA-N 498.756 4.628 0 1 JJAF CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CC[C@@](O)(c3ccc(Cl)c(Cl)c3)C2)cc1 26652208 CBAPTMLDQDXKFJ-QHCPKHFHSA-N 464.393 4.781 0 1 JJAF CCC1(CC)C(=O)N(C(=O)NCCCCCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27205259 MHIYBZMPJKYXJO-XMMPIXPASA-N 452.551 4.861 0 1 JJAF CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 27425123 WBOOERRGGVUMFH-HFZDXXHNSA-N 483.586 4.594 0 1 JJAF COc1cccc2c1c1ccccc1n2CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)O)cc1 28706638 YOSYIUMSAAJACT-RUZDIDTESA-N 471.513 4.595 0 1 JJAF CCCC[C@@H](CC)CNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC 28949326 RHARMLFTNPCHIJ-MRXNPFEDSA-N 461.578 4.790 0 1 JJAF CC1(C)[C@H](O)CC[C@]2(C)[C@@H](CC[C@H]3[C@@H](O)CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@H](O)CC[C@@H]12 35971781 AGTWEFWCYVDEIC-CTUPTTDZSA-N 450.704 4.915 0 1 JJAF COc1ccccc1CCNc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)n1 45317778 QZPBXGFWHYIULS-QHCPKHFHSA-N 479.600 4.730 0 1 JJAF CC(C)(O)C[C@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1 45339273 XLEYZHTVSAIJHV-VWLOTQADSA-N 461.558 4.915 0 1 JJAF CN1CCN(C2=Nc3ccccc3[C@@H](CC(=O)OCc3ccccc3)N2c2ccccc2)CC1 49872005 WYDBSZSJJFSTJK-AREMUKBSSA-N 454.574 4.616 0 1 JJAF CN(C)[C@H]1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2Br)C1 60326007 GEBGDUREUAWVPR-AWEZNQCLSA-N 467.816 4.713 0 1 JJAF COC(=O)c1ccc(CN2C(=O)[C@@]3(OCCC=C[C@@H]3C)c3c(Br)cccc32)cc1 66124209 RNWANAAWIQUPGU-WNSKOXEYSA-N 456.336 4.590 0 1 JJAF Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3[C@H](C(=O)O)CCS3(=O)=O)c2)cc1 72315346 PRZNLHNYAPKSOG-DEOSSOPVSA-N 487.524 4.508 0 1 JJAF COc1ccc2c(=O)c(C(=O)OCCN(C)C)c(-c3cccc(Oc4ccccc4)c3)[nH]c2c1 95553757 TZXWIHNJEYYIFP-UHFFFAOYSA-N 458.514 4.714 0 1 JJAF CO[C@@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95898967 REZGKQRSIIUNQT-PNCHPQGNSA-N 482.452 4.991 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccn1)CC2 144186918 GCHHWDMJWVWNFJ-UHFFFAOYSA-N 464.493 4.608 0 1 JJAF CC(=O)Nc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1 148981292 HRNMEDIKSIGDJO-UHFFFAOYSA-N 495.583 4.737 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253661111 ZSXCQUHBSATCCZ-PUYDCDOVSA-N 483.608 4.695 0 1 JJAF CC(C)(O)[C@H]1CC[C@](C)([C@H]2C(=O)C[C@]3(CO)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255272046 URTSDDUMBSIFEE-LVXMMHIWSA-N 490.725 4.892 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1cccc(O)c1 299887534 ZAMMVJYLBSWJML-AFBNINMESA-N 453.535 4.721 0 1 JJAF COC(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1OC 587008795 XEKGUKAWMLILCE-UHFFFAOYSA-N 484.306 4.557 0 1 JJAF FC(F)(F)c1nn(CCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1Br 587118879 QQHLMMPOKSIHET-UHFFFAOYSA-N 473.478 4.594 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC3=C1[C@H](C1C(=O)CCCC1=O)c1ccccc1O3)O2 587406330 BLNJGFJVBNYVJM-CUBQBAPOSA-N 457.526 4.834 0 1 JJAF COCOc1ccccc1[C@@]1(c2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588050 RNDYTNSFJCQFDN-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF CSc1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Nc2ccccc2)n1 587610407 BYIMKGXZMGOYTJ-REWPJTCUSA-N 457.511 5.351 0 1 JJAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(Cl)cc3)[nH]c3c(C(=O)O)cccc23)n1 587639266 YVGXJWIIDLNFNM-UHFFFAOYSA-N 481.892 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1 587699878 YIOCCKWEOXWRPH-JLCFBVMHSA-N 483.809 4.576 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)cc2C(=O)O)N1 587740570 YNLUAKGIEOJVNG-PWJLMRLQSA-N 490.110 4.515 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](COC(=O)c2ccc(N)cc2)(c2ccccc2)N1 587746285 MBWPMADQWYZQEI-OYLFLEFRSA-N 469.354 4.805 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587833473 NUGGEQOZSNQWPM-OQHVVPOVSA-N 478.402 4.529 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 587869841 TXAYCIKVASXERG-UHFFFAOYSA-N 455.287 4.929 0 1 JJAF COc1cc2c(cc1OC)[C@@](CC1OCCO1)(c1c(Cl)cccc1Cl)N(C)[C@H](C)C2 962637303 WKSXWPSEXXOUDA-FATZIPQQSA-N 452.378 4.894 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccn2)(c2ccccc2Cl)N1 962704093 UFOGQIOVMJAFLH-WIYYLYMNSA-N 450.819 4.784 0 1 JJAF COc1cccc([C@]2(c3ccccc3CN3CCCCC3)NCCc3nc4ccccn4c32)c1 962983251 BKWKWIYFJNWAFJ-GDLZYMKVSA-N 452.602 4.766 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@H](c3cc(Br)ccc3NC(=O)OC(C)(C)C)c3cccc1c32 963029129 MYIPXDTWUQGFNN-LRTDBIEQSA-N 472.383 4.939 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1nccnc1-c1ccccc1)N(C(=O)c1ccccc1N)CC2 963152333 ZYFVLOMPAZKDCW-HHHXNRCGSA-N 466.541 4.531 0 1 JJAF COc1ccc2c(c1)OCC([C@@H]1c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N1C(=O)c1ccccc1)=C2 963417299 QQKIWDGSSWGSHT-RPLLCQBOSA-N 480.520 4.845 0 1 JJAF CC(=O)OC[C@@H]1CN(c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3ccccc3)c2)CCO1 1772577808 YBKBVJKPGKIPED-NRFANRHFSA-N 472.467 4.674 0 1 JJAF [C-]#[N+]c1ccccc1CN1C(=O)[C@]2(N[C@H]1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 1772612928 MOAKYRTZLIRQDX-QICRJQLXSA-N 484.644 4.781 0 1 JJAF NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772655592 QYGWCQIPDHCLRV-UHFFFAOYSA-N 452.301 4.592 0 1 JJAF Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc(O)c2ccsc2n1 1857584243 FPJUJIPZXRMCBV-UHFFFAOYSA-N 476.587 4.521 0 1 JJAF O=C(CN1CCCC1)Nc1ccc(Nc2nc(-c3ccc(O)cc3)cc(-c3ccc(O)cc3)n2)cc1 1857759550 BYQVEUMZJFWYKF-UHFFFAOYSA-N 481.556 5.000 0 1 JJAF CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)[C@H](O)[C@@H](C)[C@H](C)C2 2356441976 KFTCQKGLZKQBNY-ZCCHDVMBSA-N 486.561 4.827 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@@H]1[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@]3(O)C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO 2356785312 AAWASSXWFHORLP-LERAYKQJSA-N 492.741 4.588 0 1 JJAF O=C(Nc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1 13634979 AIBWTHJKLMRGKI-ZBLYBZFDSA-N 483.520 4.855 0 3 JJAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccc(Cl)cc2)=NO1 13660435 UXYLBGKCERVWEP-AREMUKBSSA-N 494.906 4.886 0 3 JJAF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)cc(OC)c1 4209255 GFVFLUXQWVYJPO-GMAHTHKFSA-N 470.978 4.869 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 8662770 USTBWYHTULQCGO-CQSZACIVSA-N 493.789 4.507 0 1 JJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N2C1=O 15957999 NSTMUSKLTRXALJ-XNMGPUDCSA-N 490.563 4.875 0 1 JJAF biogenic COc1ccc(/C=C\C(=O)O[C@@H]2CCCC[C@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 27557869 GZBHACGYBUCYHA-XHOJPECDSA-N 496.556 4.845 0 1 JJAF CCOC(=O)Cc1c(C)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12 28764797 MPFUKHIECMGCDU-UHFFFAOYSA-N 459.333 4.879 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1[C@@H]2C[C@]2(C)C[C@H]1c1c(c3ccccc3n(C)c1=O)O2 28974921 DUHDIWSVGBLULV-SUNBNRQWSA-N 482.580 4.990 0 1 JJAF Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O 34443936 UFKREXXXYPUDAP-UHFFFAOYSA-N 484.556 4.630 0 1 JJAF COC1CCN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CC1 45289996 NZKQCNATTHZNGP-UHFFFAOYSA-N 498.430 4.667 0 1 JJAF COc1cc(NC(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc(OC)c1OC 45348365 NLSKMXPJPURXOR-UHFFFAOYSA-N 462.477 4.676 0 1 JJAF O=S(=O)(c1ccc(Br)cc1)c1ccc(C2=NN3C(c4ccccc4)=CS[C@@H]3N2)cc1 49000133 ZGLXMHDFQSWLJW-JOCHJYFZSA-N 498.427 4.878 0 1 JJAF Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21 49053064 AXQBEPVIJABGNW-LJAQVGFWSA-N 487.552 4.636 0 1 JJAF CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@H]2C[C@@H](C(C)(C)O)CC[C@]12C 67913206 PXQFFMATXFLUPK-UTHNNUSGSA-N 490.637 4.913 0 1 JJAF in-man COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144092 UUROFCGQWQPGNL-IRXDYDNUSA-N 494.592 4.801 0 1 JJAF CN1CCC[C@H]1CCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCC3CC3)ncnc21 82179937 AMXAXENUFFNAIX-KRWDZBQOSA-N 460.504 4.698 0 1 JJAF Cc1occc1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1 96285167 LIKJUZNZLOUWIQ-UHFFFAOYSA-N 451.445 4.647 0 1 JJAF CCN1C(=O)[C@@]2(C[C@H](O)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929191 FMACDHGVZRFNDC-DHLKQENFSA-N 482.458 4.817 0 1 JJAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1 103952441 WFMRPZQCZWJTLG-UHFFFAOYSA-N 479.871 4.876 0 1 JJAF C[C@]1(c2cc(Br)cc(NC(=O)c3nc4ccccc4s3)c2)CCSC(N)=N1 141347368 BWOLBUZJJOBJKW-LJQANCHMSA-N 461.410 4.978 0 1 JJAF CC(=O)N(C)c1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695402 OJUPVJMMWHZIIR-RPWUZVMVSA-N 474.582 4.896 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4cc(C)on4)cc3)[C@H]2c2ccccc2OC)cc1 169696335 YWKQDCWUSYLIBF-FTJBHMTQSA-N 496.519 4.823 0 1 JJAF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc(CCN(C)C)[nH]c1C 219102541 SUBHDDHZVZWJQZ-UHFFFAOYSA-N 455.606 4.689 0 1 JJAF C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219960790 HRSIKXSIYLWWRZ-BKXWLNCVSA-N 460.652 4.547 0 1 JJAF in-vitro COc1cc(-c2cncc(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225120015 AHCIWNBWPBURBQ-UHFFFAOYSA-N 483.553 4.872 0 1 JJAF COc1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3Cl)c(NC[C@@H]3CCCO3)n2)cc1 299852719 WSBVELRIPKGSQC-INIZCTEOSA-N 471.920 4.865 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586935424 HGJWRLOEMZWMRI-JOCHJYFZSA-N 467.616 4.915 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)c(O)c3[nH]2)C[C@@H]2CCCC[C@@H]21 586960732 NXYNBAKLCHISFI-KKXDTOCCSA-N 476.396 4.726 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(F)cc(Br)c2[nH]1)c1ccc(Br)cc1 586986689 ZTVFSFCEFDVAPJ-CQSZACIVSA-N 455.125 4.647 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2c1 587015216 GWMHKIKMCYDUJJ-UHFFFAOYSA-N 453.376 4.911 0 1 JJAF O=C1CC=C(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)NN1Cc1ccc(F)cc1 587163519 LLXQKCHHDJVZPC-UHFFFAOYSA-N 485.235 4.641 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587170200 OOUNJSAFUUJYRN-GOSISDBHSA-N 451.857 4.702 0 1 JJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)c(Br)cc2[nH]1 587202458 IKVRRGDTPZHUDZ-OAHLLOKOSA-N 497.143 4.530 0 1 JJAF C[C@]1(c2ccc(NC(=O)CCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340515 VZXVTKAYHWABJE-AOYPEHQESA-N 463.461 4.609 0 1 JJAF COC(=O)c1ccc(OCCOc2cccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587401883 ZANGMFRDPUHXJG-HHHXNRCGSA-N 461.514 4.702 0 1 JJAF COC(=O)CC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544395 KPPBGFWFNKBSSE-URXFXBBRSA-N 483.314 4.965 0 1 JJAF Cc1ccccc1[C@]1(/C=C2/SCC(=O)N2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587620123 XOMOTUSJTVQMQZ-YGQJSWTHSA-N 459.523 4.604 0 1 JJAF O=C(Cc1cn2cc(C(F)(F)F)ccc2n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658930 VGUJDJBTAGIPQF-UHFFFAOYSA-N 466.394 4.752 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3nc(OC)ccc3Cl)c(=O)c3ccccc23)cc1OCC 587670114 ZSFQYSJOUSSAAU-UHFFFAOYSA-N 479.920 4.606 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587711167 GLJXNAIRWIDZPM-BWKAKNAASA-N 463.656 4.990 0 1 JJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587723170 WJBXRVGAKRODFX-GIGQVBGESA-N 489.154 4.831 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587732195 IGPZBKIDVHNMSA-LFVRLGFBSA-N 492.385 4.957 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3ccncc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587763941 AWCRJIQZLIOBLM-FMKFIRIRSA-N 458.375 4.533 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](COC2CCN(C(=O)OCc3ccccc3)CC2)N1 587767724 KHMQETSLWZOJBV-MWTRTKDXSA-N 491.401 4.981 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1COc1ccc(CC(=O)O)cc12 587836154 RUXQNVCIZNSZPN-SXBQZSJRSA-N 482.349 4.934 0 1 JJAF CCCC[C@H](CC)[C@]1(CC2OCCO2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962923734 FYKKCMGSWMONJW-SZJUTTIESA-N 469.578 4.958 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]1CCCCC12OCCO2 963863356 USHZWYGXSZNALJ-KCZVDYSFSA-N 459.583 4.996 0 1 JJAF CC[C@@H](C)[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1)C(=O)OC 1772600377 CJXIXMAIWMEZQR-IERDGZPVSA-N 464.566 4.950 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Cc3nc4ccc(F)cc4s3)CC1)C2 1857638941 DWTILBBFCVYSNY-SFHVURJKSA-N 496.604 4.722 0 1 JJAF Cc1cc(=O)oc2cc(OCCCCO[C@H](Cn3cncn3)c3ccc(F)cc3F)ccc12 1857655940 MGXRWUMSOWGSRX-HSZRJFAPSA-N 455.461 4.588 0 1 JJAF Cc1ccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)cc1 1857751552 JYBGVILDMQPKEE-UHFFFAOYSA-N 479.587 4.799 0 1 JJAF C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4ccccc43)C2)C1 1857753182 FINZRTUQZUBKBD-UHFFFAOYSA-N 473.558 4.745 0 1 JJAF COc1ccc(C=CC(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccccc2OC)cc1OC 2356412984 JIHQTDJLIZESBR-GCCWUPBUSA-N 451.563 4.621 0 1 JJAF C[C@@H](C[C@@H]1C(=O)N(C)C(=C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356619217 XJCMCNILUZGERI-KHQFGBGNSA-N 459.028 4.572 0 1 JJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)C[C@]56C[C@@H](OC6=O)[C@@]4(C)[C@]3(C)CC[C@@H]12 72134121 MINFCKXAWKNBAP-FRLDKQIHSA-N 486.693 4.628 0 3 JJAF CN(CCc1ccccc1)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccnc2ccccc12 72138132 KEPQPLFRDAJPDG-HHHXNRCGSA-N 453.542 4.860 0 3 JJAF CNC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 12358135 VYFYRNJPQOUQLH-SANMLTNESA-N 499.567 4.739 0 1 JJAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccccc3c2)n1 13442868 AJXWWGYMFIDTSF-UHFFFAOYSA-N 482.565 4.901 0 1 JJAF Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O 13983069 BMCXRYMMKLEOTJ-UHFFFAOYSA-N 463.578 4.865 0 1 JJAF CCc1nc2nc(CSc3nc4ccc(NC(=O)C(CC)CC)cc4s3)cc(O)n2n1 15785784 XPEFWLLMUQXEPJ-UHFFFAOYSA-N 456.597 4.669 0 1 JJAF O=C1Nc2ccccc2C2=N[C@H](CN3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN12 26291758 SPAPWHPOWVWEMJ-BVAGGSTKSA-N 486.019 4.724 0 1 JJAF COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc(N)ccn1)CC2 29133888 YZCHAXFFYLAWEQ-UHFFFAOYSA-N 486.616 4.983 0 1 JJAF CCOc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1 34000569 KXVKWNPVAHBIOP-UHFFFAOYSA-N 478.424 4.899 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(N)=O)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)c(Cl)c1 35259605 LGXPLMSHACOVCZ-MBSHLRGSSA-N 492.041 4.652 0 1 JJAF Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 35862988 KOSURTOZOCPWIN-VJGNERBWSA-N 473.661 4.745 0 1 JJAF O=S(=O)(c1cccc2ccccc12)c1cccc2oc(N3CCN(C4CCCC4)CC3)nc12 40391180 RFATTWZKBOOSAY-UHFFFAOYSA-N 461.587 4.878 0 1 JJAF CN(C)CCN1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC1=O 40919257 OJSAUQMDYPYXPO-UHFFFAOYSA-N 459.590 4.958 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccn1)CCc1cc2c(cc1-3)OCO2 49802845 MZPIENUCQFUDBE-UHFFFAOYSA-N 471.533 4.721 0 1 JJAF in-vivo COc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2Cc2cccs2)cc1 72104272 LTYXGNHXKMKEOW-GVAUOCQISA-N 464.566 4.704 0 1 JJAF Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 73196522 GRROSJDLRGDKCS-RUZDIDTESA-N 476.592 4.512 0 1 JJAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O 95575269 YPJAYYGCAYZFLV-IBGZPJMESA-N 460.361 4.781 0 1 JJAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95875375 LNFZVBUKGLSPHE-PPVGTOLKSA-N 459.634 4.734 0 1 JJAF O=C([C@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1 103231690 NMIILRZYAIUZRW-OAQYLSRUSA-N 460.887 4.630 0 1 JJAF CCCOc1ccc(Br)cc1[C@H]1/C(=C(\O)OCc2ccccc2)C(C)=Nc2nnnn21 103633724 KFQPXLXXJRILNN-NHFXJNLRSA-N 484.354 4.906 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCC[C@H]1C2 113186583 FWTIOQJVMOWVJS-SFHVURJKSA-N 464.491 4.931 0 1 JJAF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cc(C)cc34)c2)cc1F 114347908 UYNUFNIQHUWLML-OAHLLOKOSA-N 473.508 4.610 0 1 JJAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1 141056618 RECQOPQVHNZAFU-MRXNPFEDSA-N 496.288 4.926 0 1 JJAF CC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1 169329999 OAABLDQDNURULE-UHFFFAOYSA-N 467.654 4.555 0 1 JJAF COc1cc(OC)cc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204167389 HGOIJUTXACYYTH-UHFFFAOYSA-N 456.506 4.682 0 1 JJAF COc1ccc(Cl)cc1S(=O)(=O)c1cn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12 299858989 UWOCSEYUTKKVBJ-UHFFFAOYSA-N 498.944 4.624 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299873786 AIEHRMYAGLRJLZ-BYUYDWOUSA-N 466.666 4.758 0 1 JJAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13 473117433 ZIHVJXZITLDMSJ-VYRQENKNSA-N 470.613 4.770 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4nc(Br)ccc4[nH]3)cc2)c1C 586946942 GDQOPMVWFULIQO-UHFFFAOYSA-N 457.353 4.805 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1 587000033 KCQJQOSTPPWBRK-IHWYPQMZSA-N 494.139 4.816 0 1 JJAF Clc1ccc(-c2nnc(CCc3nc4ccc(I)cc4[nH]3)o2)cc1 587076144 JMNAPWAAHAGJFE-UHFFFAOYSA-N 450.667 4.656 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1)OCc1ccccc1 587204340 QBARTRQEJUCERV-NRFANRHFSA-N 491.475 4.501 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(OCc4ccccn4)c(OC)c1)[C@@H](C2)C3=O 587411567 DTOLZFMCBYSLDR-SBUREZEXSA-N 482.330 4.929 0 1 JJAF CCN(CC)c1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587428608 KQKAXKUZNCPAIY-DFHRPNOPSA-N 473.525 4.636 0 1 JJAF CCOc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587442541 QICXVYWTQUPHLK-LYZGTLIUSA-N 474.509 4.882 0 1 JJAF CCOC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587513271 JBQCXSWXOVBAIZ-PPHZAIPVSA-N 471.594 4.870 0 1 JJAF Nc1nc2c(s1)[C@]1(C[C@H](c3ccccc3)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619405 SDJHGNANLJUARM-LNHOJHAFSA-N 456.523 5.018 0 1 JJAF CCOc1ccc(CC(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1 587667996 XFYHOQNOMMWNCF-UHFFFAOYSA-N 471.557 4.897 0 1 JJAF C[C@H](Oc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Br)C(=O)O 587678952 PGZQMLLLDQNVBN-JJQCHNSYSA-N 487.163 4.826 0 1 JJAF CCOC(=O)[C@]1(/C=C/Nc2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587741213 GLJLSAHSMNQTOK-UMLCXOSOSA-N 463.347 4.515 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCOCC2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587751716 YTESCYWQLOUROD-VVYDWRJNSA-N 471.411 4.658 0 1 JJAF COc1ccc(CN2C(=O)C[C@@]3(C=C2C)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587760682 PXDKMDHAQOWFLC-LFPIHBKWSA-N 489.385 4.671 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587764095 CCBRQYQEBHCXOO-KFCXZAFISA-N 458.375 4.533 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)CC1 587842351 URMQUJUGWCOPOH-QMHKHESXSA-N 495.458 4.807 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)c3nsnc23)N1 587858579 RSJYANOBOJAYNA-NXSYQRQQSA-N 457.166 4.979 0 1 JJAF Cc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1 618009327 MZPWQXQUINTXOH-UHFFFAOYSA-N 459.682 4.728 0 1 JJAF O=C(C[C@H](c1ccccc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1 653687618 NFGFWOQGYWZUJO-JOCHJYFZSA-N 464.525 4.727 0 1 JJAF COC(=O)c1ccc(COc2ccc([C@@]3(C)c4c(ccc(OC)c4OC)C[C@H](C)N3C)cc2)o1 962640439 QTTFFXQCAQELQM-SOKVYYICSA-N 465.546 4.802 0 1 JJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962648676 XYKBIRZIZOOOAY-OFVILXPXSA-N 455.549 4.515 0 1 JJAF O=C(O)CC[C@@]1(c2cc(F)c(F)c(F)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962650373 ZDQPHIYMMOGVOF-JIPXPUAJSA-N 466.503 4.959 0 1 JJAF NC(=O)N1CCc2sccc2[C@]12c1ccccc1C(=O)[C@H]2c1ccccc1Br 962702082 LAYAPNXNEACQKV-KNQAVFIVSA-N 453.361 4.671 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](Cc1ccc(OC)cc1)N2C(=O)OC(C)(C)C 962716958 QYCPZNIHYLRSPJ-HFZDXXHNSA-N 455.526 4.769 0 1 JJAF CN(C)CCCNC(=O)c1cc([C@@]2(Cc3ccccc3)NCCc3c(Cl)cc(Cl)cc32)c[nH]1 963113046 UTZXYBDIYQQEMZ-AREMUKBSSA-N 485.459 4.635 0 1 JJAF O=C(O)[C@@H]1CCCC[C@@H]1C[C@]1(c2ccccc2I)NCCc2ccc(O)cc21 963341964 PCYYDJLWMRGUBR-JTUHZDRVSA-N 491.369 4.667 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1 1772624439 ITHIBWRUHZTHJU-YVHKJVDXSA-N 468.962 4.538 0 1 JJAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3c(F)ccc(F)c3Cl)c2)CC1 1772642345 LGONIGYPQOACRH-UHFFFAOYSA-N 477.983 4.926 0 1 JJAF O=C(NCc1c(F)cccc1F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772655435 ZQFLHGYVBVENDD-HKUYNNGSSA-N 498.501 4.535 0 1 JJAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1 1857565403 UCMFOUWQAZOOJZ-OIYNJGKWSA-N 484.565 4.765 0 1 JJAF CC(=O)NCC[C@H](CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1 1857576705 QZGRKSYSRAZOGU-OAQYLSRUSA-N 453.631 4.847 0 1 JJAF CC(=O)c1c(OCCCN2CCN(c3cccc(Br)c3)CC2)ccc2c(C)cc(=O)oc12 1857643669 SAKSAVIEWZSKMA-UHFFFAOYSA-N 499.405 4.658 0 1 JJAF CCN(CC)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 1857644100 MPHWWISKKGXOSG-UHFFFAOYSA-N 474.652 4.599 0 1 JJAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/Cl)C1 1857764805 FMGBEKGXYQMEFL-QFQMRYFISA-N 474.952 4.784 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@H]54)[C@@H]3CC(=O)[C@@]2(O)C1 2356447392 QQQWWULPCZSUFF-DMBMTZNISA-N 488.665 4.659 0 1 JJAF CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=Cc1ccc(O)cc1 2356691450 JZZJEBOMWXWTEY-RRPNLBNLSA-N 490.508 4.845 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 768788 ORAXTWNGRVPMHJ-LLZJGCNPSA-N 478.976 4.550 0 1 JJAF COC(=O)CCc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C 13494058 SWUOHHHVEZCVJX-UHFFFAOYSA-N 459.333 4.879 0 1 JJAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Br)ccc2[nH]1 13601726 GGWPNWVQJHDYOV-JOCHJYFZSA-N 491.320 4.615 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(C(F)(F)F)cc3)nc(I)nc21 13834624 YHGZXNGPUBPBPT-UHFFFAOYSA-N 461.229 4.643 0 1 JJAF CCC[C@]1(O)CCN(C(=O)OC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 28827248 FOLUGZSGXXYTEH-LSWJPFSZSA-N 499.073 4.568 0 1 JJAF O=C(c1cc(O)cc(O)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1 29393297 DOXKBIISJMVOAL-BJKOFHAPSA-N 467.569 4.652 0 1 JJAF COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F 49033610 OPTJHAAZKYNBRY-KSFYIVLOSA-N 493.555 4.562 0 1 JJAF O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)[C@@H]2c1cccc[n+]1[O-] 62213079 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MSIFNQBMPFSGRY-UHFFFAOYSA-N 488.500 4.830 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2c(F)cccc2Cl)cc1 103275061 SSHKLKCXHFAMFJ-QGZVFWFLSA-N 479.002 4.644 0 1 JJAF CC(C)n1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1 143305862 MLTSNXSYHSYGAM-UHFFFAOYSA-N 465.001 4.535 0 1 JJAF Cc1ccc(F)cc1[C@@H]1CCc2cc(Oc3ncc(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1 145594253 RDZXKONQDDTKJP-UTKZUKDTSA-N 454.523 4.656 0 1 JJAF C[C@H](NC(=O)[C@H]1CC(F)(F)CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1 147620813 BZOXFVHLFVKFJN-IFXJQAMLSA-N 470.438 4.881 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)o1 169696055 SGLPUJBJAFWJHW-FTJBHMTQSA-N 486.568 4.845 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3S(C)(=O)=O)cc2)cs1 169696443 ORLNUMLQUNFTTB-DHIUTWEWSA-N 495.622 4.625 0 1 JJAF COc1cc2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2cc1OC 201533162 UQKIFIDCORREBF-UHFFFAOYSA-N 471.517 4.771 0 1 JJAF COc1cc(C)cc(OC)c1-c1cc([C@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 219451626 KYKAFYREWOZBFJ-INIZCTEOSA-N 450.413 4.996 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(Cc2ccc(O)cc2)c1 223390988 APOUMGBQSXKPGW-VWLOTQADSA-N 460.574 4.638 0 1 JJAF COc1cccc([C@@H]2NC(=O)C[C@@H]3C[C@H](C)[C@H](c4cccc(OC)c4)N3C(=O)C=CC[C@H]2C)c1 254017962 PQYBFEBEHIYHIZ-KYFDFOMMSA-N 462.590 4.826 0 1 JJAF CCOC(=O)c1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2nn(CCc3ccccc3)cc12 299856384 BRUPAVPYJVJQSG-UHFFFAOYSA-N 484.343 4.805 0 1 JJAF O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4cc[nH]n4)cc23)c1CO 299868545 RSCGMICCVQPHLM-UHFFFAOYSA-N 492.514 4.828 0 1 JJAF Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnoc1C 473249062 SMSVOIAJCRZTBX-UHFFFAOYSA-N 488.466 4.651 0 1 JJAF CCOc1cc(/C=C/c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc(Br)c1OC 586977737 HODWLTYTJPTUDN-VOTSOKGWSA-N 461.312 4.698 0 1 JJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)n1 587080787 YKROETZRBDKKBA-CYBMUJFWSA-N 459.959 4.860 0 1 JJAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1C(=O)OC 587098373 UCJVBASPNCXECO-CNDZOEFASA-N 484.552 4.804 0 1 JJAF Cn1nnc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1C(F)F 587127981 DGBWBOCYNLFGNM-UHFFFAOYSA-N 454.334 4.706 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)cc3F)[nH]c2c1 587148016 XUXKDEZIODXOIQ-UHFFFAOYSA-N 497.548 4.773 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587150707 DUSRIOGXIMMGDC-HZPDHXFCSA-N 455.486 4.922 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2cccc(I)c2[nH]1)c1ccc(F)cc1 587170138 JLFCWCFJXZKHQX-UHFFFAOYSA-N 499.330 4.836 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178559 FEZZKRYGEZNRNA-UHFFFAOYSA-N 480.249 4.647 0 1 JJAF Fc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587179329 UNILFOPUJUTCKT-UHFFFAOYSA-N 464.019 4.578 0 1 JJAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341857 ZBNCWXYARRUQOY-RCDIROJQSA-N 474.532 4.844 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(OC)cc1OCC(=O)N(C)C)CC2=O 587469190 LCHRTRIDWDGKDG-LJAQVGFWSA-N 489.568 4.729 0 1 JJAF CN(C)CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587541399 UGGFQBYOCSRARV-XUZZJYLKSA-N 484.346 4.798 0 1 JJAF Cc1cc2c(O)nc(O)nc2nc1[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)O)C(C)C 587562535 DZDOXPANQMXYPU-JTMIDMFHSA-N 487.493 4.844 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595172 JMKSYLGQYDBGMP-UFHPHHKVSA-N 474.509 4.697 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)C3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610252 XDRLEPQIVQIOBP-OZXSUGGESA-N 464.539 4.986 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(OC)c(OC)c3)c(=O)c3ccccc23)c(O)c1 587667779 SAASQFMYTWETAG-UHFFFAOYSA-N 487.556 4.515 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(F)c(F)cc12 587731839 LGBKMDIYQWHOMA-ZQJOYCHOSA-N 479.296 4.595 0 1 JJAF COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCCCN(C)C 587742233 QLERIXOOHRPSIX-SZNDQCEHSA-N 451.380 4.551 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587745598 WXVIRWWHMDKHHH-XMHCIUCPSA-N 463.347 4.543 0 1 JJAF O=C(O)c1ccccc1-c1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634578 KHCDRTHHFYLXFG-NQIIRXRSSA-N 457.404 4.639 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccc(I)cc1Cl)N(C)[C@@H](C)C2 962644576 YVSCNCODFUMFSU-WLRWDXFRSA-N 457.739 4.928 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccc(-n3ccnc3)c(Cl)c1)N(C(=O)c1ccccc1N)CC2 963138002 JBTBLDWGCBZALX-RUZDIDTESA-N 488.975 4.913 0 1 JJAF O=C(O)C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12 1772572053 KAUBFEASHJRKKM-AZUAARDMSA-N 491.397 4.639 0 1 JJAF CCCC[S@@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C)c2c1N 1772609438 MPEVGECWZKXJEM-MUUNZHRXSA-N 452.030 4.964 0 1 JJAF CNC(=N)NC[C@H]1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 1857602633 VQMGSQHGJPLODS-NSHDSACASA-N 459.406 4.932 0 1 JJAF Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 8597128 CNCPTUBMNFZBMA-FNORWQNLSA-N 493.944 4.578 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](Cc1ccc(Cl)cc1)CCC2 13834001 JUBBDBNKYZUIMU-IBYPPEKWSA-N 498.982 4.927 0 1 JJAF CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 14827091 JZZJEBOMWXWTEY-UEHIJGLXSA-N 490.508 4.845 0 1 JJAF endogenous,in-man CSc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27733130 KAGVYLRPNCLBAQ-RTWAWAEBSA-N 465.040 4.735 0 1 JJAF CCCc1cc(OCc2cccnc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28251862 FEJWEVAJSCGRPF-UHFFFAOYSA-N 478.556 4.670 0 1 JJAF COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(C(=O)c1ccc(-c3cc(C)ncc3C)cc1)CC2 28524649 HEXHVFLXNKXXDE-OYRHEFFESA-N 470.617 4.764 0 1 JJAF CCCCOC(=O)NS(=O)(=O)c1sc(CCC)cc1-c1ccc(Cn2ccnc2)cc1 36176315 JFXIPXKPXNHKHR-UHFFFAOYSA-N 461.609 4.827 0 1 JJAF C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872796 UTEMLOIUZLVPPE-HZGBXSETSA-N 458.473 4.652 0 1 JJAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1 40894355 BRWMTCCWQXNRTP-UHFFFAOYSA-N 470.495 4.653 0 1 JJAF COc1cccc2c3c(oc12)/C(=C/C=C/C(=O)N1CCOCC1)OC(/C=C/c1ccccc1)=N3 43023057 KPQPVYMACFLLOX-XPIYMXGLSA-N 456.498 4.971 0 1 JJAF CC(C)N(C(C)C)S(=O)(=O)c1ccc(C[C@@H](C)NC[C@@H](O)c2cccc(C(F)(F)F)c2)cc1 45194255 BOHVSJKQHZFRPH-WZONZLPQSA-N 486.600 4.767 0 1 JJAF Cc1cc(C(F)(F)F)ccc1[C@@]12C[C@@H]1CN(CCCSc1nnc(-c3ocnc3C)n1C)C2 49031854 KFCVKULFYARZLT-VGOFRKELSA-N 477.556 4.861 0 1 JJAF COc1cc(/C=C2\SC(=O)N(Cc3ccncc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 53230338 GEWPCRMOZOCTCA-XKZIYDEJSA-N 476.510 4.604 0 1 JJAF O=C(Nc1ccc(-c2nnc(NCCCN3CCC(F)(F)CC3)o2)cc1)c1ccccc1F 84632313 JPCKZRYOJOWONY-UHFFFAOYSA-N 459.472 4.661 0 1 JJAF O=C(NCc1ccc(Cl)cc1)[C@@H](CCO)NCCCC(c1ccccc1)c1ccccc1 96915180 AGZVNMPXTHSCIH-AREMUKBSSA-N 451.010 4.909 0 1 JJAF CN(C)c1cc2c(cc1Oc1ncccc1C(F)(F)F)c(=O)ncn2Cc1ccc(F)cc1F 96927616 NECSCZDSBYOKAE-UHFFFAOYSA-N 476.405 4.995 0 1 JJAF O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CCN(CC2=C[C@@H]3CC[C@@H](C2)N3C(=O)C2CC2)CC1 101137703 LEASHGSZLZHMRT-VXKWHMMOSA-N 494.533 4.530 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 104489844 CSPNLYGPJOWJKR-GHIUXRNCSA-N 450.579 4.507 0 1 JJAF CCOC(=O)C1=C(CN2CCCC2)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl 138118729 YTXQIWMIISHHTJ-JOCHJYFZSA-N 495.904 4.901 0 1 JJAF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709484 OWKSVPHMWRJDMY-WMLDXEAASA-N 462.497 4.706 0 1 JJAF CC1(O)CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cnc(Cl)c(F)c2)C1 224316562 XUBYSODSHSMZEC-UHFFFAOYSA-N 496.848 4.658 0 1 JJAF Cc1ccc([C@H](c2ccccc2Cl)N2[C@H]3CC[C@H]2CC(O)([C@@H]2CCNC2=O)C3)c(Cl)c1 261192988 ZVWINNTVUYULMY-GPZXFYDGSA-N 459.417 4.885 0 1 JJAF O=c1cc(CO)oc([C@H]2C=C(c3ccccc3)Oc3c(Cl)cc(Br)cc32)c1O 299869057 TWVGGVMDJZDKFI-HNNXBMFYSA-N 461.695 4.819 0 1 JJAF COc1cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2cc1C 586956858 XIZQRQZXICJSQW-UHFFFAOYSA-N 453.951 4.952 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3c(Br)cnc(Cl)c3[nH]2)cc1 587042217 KAMMRVLHBGBSNB-CYBMUJFWSA-N 467.776 4.660 0 1 JJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587090785 XPXZAOIIFCYGEJ-UHFFFAOYSA-N 468.407 4.918 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc3cn[nH]c3cc2[nH]1)OCc1ccccc1 587202395 HUXCYVYHTMIBNN-QHCPKHFHSA-N 469.501 4.540 0 1 JJAF O=C(NC1(c2nc3nc(Cl)c[nH]c-3n2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587238226 XFYFIMIYBHWUOG-UHFFFAOYSA-N 475.936 4.502 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@H]2CCCO[C@@H]2C1(C)C 587239949 PIMLKUMSHVDTBC-DDIXBURBSA-N 475.899 4.532 0 1 JJAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344472 CRHNNNOMVBRQIG-AHKZPQOWSA-N 464.489 4.970 0 1 JJAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379652 ZCKNWLSAKZOABC-UKILVPOCSA-N 452.503 4.662 0 1 JJAF COC(=O)c1ccc(OCCCOc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587398621 FSIRYJNJEKZCOT-RUZDIDTESA-N 461.514 4.918 0 1 JJAF COC(=O)C[C@]1(Cc2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545095 GESUBCUOZRBBDN-QPPBQGQZSA-N 472.415 4.917 0 1 JJAF Cc1nccn1Cc1nc(-c2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2F)no1 587557368 MXXGDOFVVZJOCI-JYFHCDHNSA-N 498.470 4.837 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)no1 587577145 JCPJADVGNCGSCD-ATIYNZHBSA-N 456.454 4.818 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592541 AESHLCDSNCKIHS-IRPSRAIASA-N 482.488 4.925 0 1 JJAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1SCC(=O)O 587841866 BZGRNJQZYUQHHU-YBTHPKLGSA-N 454.361 4.571 0 1 JJAF CN(c1ccc(-c2csc(Cc3ncc(C(F)(F)F)cc3Cl)n2)cc1)S(C)(=O)=O 587923015 KPUMSDXFKQXDQX-UHFFFAOYSA-N 461.918 4.864 0 1 JJAF Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3ccccc3Cl)cc12 618005055 HFSLWXIQQJJRBA-UHFFFAOYSA-N 458.953 4.566 0 1 JJAF CCc1ccc([C@]2(c3cccc(S(C)(=O)=O)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962776020 ZUQWHEITKJQRBC-ILBGXUMGSA-N 487.543 4.590 0 1 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COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CCN(CC2CC2)CC1 95868403 CYJLTIHZVCSEGU-DEOSSOPVSA-N 492.595 4.640 0 1 JJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(F)ccc2c1 96931552 LCJHEUWBVIKURJ-VWLOTQADSA-N 452.489 4.835 0 1 JJAF CCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 100303217 LUJZRHHWPUEYLG-SQGPQFPESA-N 480.815 4.717 0 1 JJAF COC(=O)C(C[C@]1(C)C[C@H]2CC[C@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 101135362 MYSGDFWHXRUYHX-NIDHPJLVSA-N 451.648 4.750 0 1 JJAF O=C(/C=C\C(=O)N1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 101962051 NQHABEXWRRBCHF-ZPNCRBPRSA-N 480.052 4.969 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)[C@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 145359773 KQUKOBIYBROAEB-RXVNJIABSA-N 481.681 4.952 0 1 JJAF CC(C)(C)OC(=O)N1CCC(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)CC1 203004978 VSVXOTIJTIOGSE-UHFFFAOYSA-N 492.422 4.642 0 1 JJAF COc1cc(-c2cccnc2C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225121167 NMENZAHCONCYDB-UHFFFAOYSA-N 483.553 4.872 0 1 JJAF CCS(=O)(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587071986 RMGGMPFFPVRZMV-SFHVURJKSA-N 463.987 4.818 0 1 JJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587164737 ZUAMRTNUWGYMGJ-OAQYLSRUSA-N 458.946 4.807 0 1 JJAF COCCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337963 QCIDICUIRMHEAR-USUFYUJYSA-N 473.541 4.969 0 1 JJAF O=C1c2cc(O)ccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(O)ccc21 587357530 UICUXOAMNMXLDO-LSYYVWMOSA-N 468.436 4.790 0 1 JJAF C[C@@]1(c2ccc(N3CCOCC3)c(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540669 QCNWVAMTNDJFEK-DHLKQENFSA-N 496.357 4.868 0 1 JJAF CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546431 JQTXINRSACHNCX-REWPJTCUSA-N 473.403 4.635 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548476 UTCOCHKQHBMGLJ-FDDCHVKYSA-N 466.287 4.526 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)cc1F 587568274 HDYQURNIFJXEAM-YLJYHZDGSA-N 462.214 4.839 0 1 JJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(-n3nnc(C(=O)OC)c3C(=O)OC)c2c1 587642642 PBKOPKXIOPHHJW-CYBMUJFWSA-N 450.470 4.641 0 1 JJAF CC[C@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1cc(Br)cn1 587654351 SPILXETXOWHOSP-GOSISDBHSA-N 473.277 4.592 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(I)ccc2F)N1 587738334 MYWPAJSJTTYUOK-VPTHRUTESA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(F)c3CC[C@H]1C 587740918 YVOHVIBVHGOIDU-GVTMCDLGSA-N 493.323 4.767 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)N2CCCCC2)N1 587765610 KNXMVRZSHZNTAI-NPMXOYFQSA-N 461.375 4.603 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN(CC2CCCCC2)C1 587869075 AGRXAQUFDHSZDS-GOSISDBHSA-N 450.505 4.905 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C34C[C@H]5C[C@@H](CC(OC(C)=O)(C5)C3)C4)[nH]c2c1 587950618 MZGDSJVNRKKUCI-LEVZQSSMSA-N 495.601 4.526 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(C=C(NN(C)c3ccc(C(F)(F)F)cn3)CCC1)N(C)[C@H](C)C2 962561749 DXJGWHLXMWNLEW-VOIUYBSRSA-N 476.543 4.898 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)c1cc(C)cc(O)c1C(=O)c1c(O)cc(OC)cc12 962938997 BAFCJTFYKXWUQL-JMGYQRAPSA-N 454.526 4.657 0 1 JJAF COc1ccc(C(=O)COc2c(Br)cc(OC)cc2[C@H]2NCCc3c(C)ccnc32)cc1 963094434 XWRDTHAHLTTYNH-XMMPIXPASA-N 497.389 4.667 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](CCc2ccc(Br)cc2)(C2CC2)N1 963233735 QADFVMNTKOUFES-ISKFKSNPSA-N 451.364 4.834 0 1 JJAF CC(C)(C)OC(=O)N1C=C[C@@]2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963412611 DYKCPBXNRMKRRH-RBISFHTESA-N 487.556 4.669 0 1 JJAF CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1c2c(cnn2C)CCN1C 963953859 DQOMWZVZEOVPNQ-AHKZPQOWSA-N 458.606 4.903 0 1 JJAF C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2cccc(C(=N)NO)c2)O1 1857758942 ATRDYVQBLMENLJ-VWLOTQADSA-N 466.534 4.694 0 1 JJAF CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccc(C(F)(F)F)cc5)cnn4c3)cc2)CC1 1911578716 DJHVOPVIXZZSAE-UHFFFAOYSA-N 481.522 4.708 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCC=CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356443901 CSYZPSXDHSFGRE-NVHPMKDHSA-N 473.566 4.577 0 1 JJAF COC(=O)[C@]1(C)C[C@@H]2[C@H](CC(C)=C3C4=CCc5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@@H]32)C(=O)[C@@H]1O 2356527351 DIAGLFGGXMMSTF-JBTLVJPKSA-N 494.628 4.628 0 1 JJAF CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(CCC2=CCCCC2)C1=O 95605408 ZTONFXMFAJUPLY-LXFBAYGMSA-N 488.669 4.666 0 3 JJAF CCOC(=O)/C=C1\C[C@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3786319 JBEUFWOCGLXNCS-KPLKGUCASA-N 459.550 4.519 0 1 JJAF investigational CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4039377 OUXHXVVLWGCCLM-LMSSTIIKSA-N 484.644 4.969 0 1 JJAF CCC(=O)O[C@H](CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1 13883220 BSKWKFRABGXDBW-GFCCVEGCSA-N 453.442 4.660 0 1 JJAF CCCCC/C(C=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])=C\c1ccccc1 15974603 PGMOOTVWTNCXBW-HHBLGXSHSA-N 486.594 4.677 0 1 JJAF aggregator Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1 16042331 IKZIPXONAIVRDI-ATIYNZHBSA-N 465.509 4.730 0 1 JJAF biogenic CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(NC)ncc2C1 26645096 JQQWLXXUXOPSDP-AREMUKBSSA-N 471.649 4.965 0 1 JJAF COc1ccc([C@@]2(Cc3ccncc3)CCN(Cc3ccncc3)C2=O)cc1OC1CCCC1 27326548 DPTGTKZUQSNHBQ-NDEPHWFRSA-N 457.574 4.720 0 1 JJAF COc1cc(CNC(=O)COc2ccc(C(=O)Nc3cccc(F)c3)c3ccccc23)cc(OC)c1 28368365 YHHMNMAUSLLQNC-UHFFFAOYSA-N 488.515 4.944 0 1 JJAF Fc1ccc([C@H](CN2CCN(CCCCc3cccc4ccccc34)CC2)N2CCNCC2)cc1 28646144 JEBZCEJQMHNUBU-PMERELPUSA-N 474.668 4.566 0 1 JJAF CN(C)C(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40937445 HSYWSOJIUADOFJ-HXUWFJFHSA-N 467.560 4.939 0 1 JJAF COc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1 49034033 WGTCBXOFOSMWEQ-IBGZPJMESA-N 453.542 4.830 0 1 JJAF CN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1 63540250 DADQIQQXJSXLAV-UHFFFAOYSA-N 484.604 4.998 0 1 JJAF CSc1ccc(N2C(=N)C(=S)N(c3ccc(I)cc3)C2=O)cc1 69061641 POJWPSRPDJSSLB-UHFFFAOYSA-N 453.330 4.764 0 1 JJAF CCNc1nc(N2CC[C@@H](NC(=O)CCCCC3CCCCC3)C2)nc2cc(OC)c(OC)cc12 82119263 JCGVAMPKIBBDSD-HXUWFJFHSA-N 483.657 4.914 0 1 JJAF CCCCCNC(=O)O[C@@H]1CC[C@@H]2[C@@H](C(=O)Nc3ccc(N(C)C)cc3)C[C@H]1N2CCC(C)C 87613130 BTOSCLDHCFIRKM-ZYQDXHPFSA-N 472.674 4.875 0 1 JJAF CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc4ccccc4c3)nn2)CC1 96285700 NMTQEFFWTSVHKK-UHFFFAOYSA-N 483.663 4.550 0 1 JJAF Cc1ccc(-n2nc(C3CCN([C@H]4CCC[C@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 142374470 BEIBMAAXWPHGTE-UGKGYDQZSA-N 498.635 4.629 0 1 JJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccc(F)cn6)cc5[nH]4)c3N)ccc2[nH]1 149944755 KHSGFGUZFDJBCR-UHFFFAOYSA-N 451.465 4.553 0 1 JJAF CCn1cc(Br)c(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)n1 586999978 HUCZRPAZQAQAFD-UHFFFAOYSA-N 452.072 4.914 0 1 JJAF O=C(O)C1=COc2ccc(Br)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587324657 SOUCKNATRVEUHZ-URXFXBBRSA-N 497.272 4.909 0 1 JJAF COC(=O)N1C[C@@H]2Cc3c(nc4c(oc5ccccc54)c3-c3cccc(OC)c3)C[C@@H]2C[C@@H]1C(=O)O 587364309 SRGPNVLLIDUVCE-HYFFOGBASA-N 486.524 4.913 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1sc(Nc3cccc(F)c3)nc1N)O2 587383470 CEBTVVYGYZDRSP-VWLOTQADSA-N 460.534 5.408 0 1 JJAF COc1c(Br)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)c1OC 587537799 KJQVMPXXOSWEQW-OXQOHEQNSA-N 473.275 4.580 0 1 JJAF Cc1cc(Br)cn2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc12 587544229 NGAIMUJXCPFOSN-WIYYLYMNSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Br)cc1)c1ncc[nH]1 587544908 LFCOUOOQUWDPFZ-XXBNENTESA-N 463.287 4.783 0 1 JJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553426 AVUSIQFVNJSRLS-XXBNENTESA-N 487.277 4.714 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccsc32)N1 587709263 JUBYEXYVHVLSES-KGBXAXFASA-N 463.294 4.551 0 1 JJAF CCOC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587712359 PAPWUAJXFSSKLI-NSPYISDASA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(F)(F)F)N(C)C=C2Br)N1 587723206 VOZUAQXJNPPTGU-GLEZIHRCSA-N 470.102 4.946 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(CCC(=O)O)=COc1cc(F)ccc12 587735759 UUMPAQSLTUQJTC-MQJDWESPSA-N 450.279 4.646 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)OC(C)(C)C)/C2=C\N(C)C)N1 587769716 PDKJQOBBPUDQSG-KPQYANROSA-N 468.411 4.752 0 1 JJAF C[C@H](Oc1ccc(CC[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1)C(=O)O 587795001 PXMGXKLZIPWRKR-ALLJEULLSA-N 450.348 4.822 0 1 JJAF COc1c(Cc2cccc3ccccc23)cc(O)n1-c1cc(C(=O)O)ncc1Br 587940737 LXKCCLFGZFFXAG-UHFFFAOYSA-N 453.292 4.791 0 1 JJAF COc1ccc([C@]2(c3ccc(OC(C)=O)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(OC)c1 962730287 MTHIUMQEIKMNPJ-JYFHCDHNSA-N 499.485 4.567 0 1 JJAF O=C(O)[C@@H]1CCC[C@H](C[C@]2(c3ccc(F)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962731471 SIOLKLLCKGUXGI-NHNJNSKLSA-N 463.471 4.996 0 1 JJAF Cc1sc2c(c1C)CCN[C@@]2(c1cccc(CN2CCOCC2)c1)c1ccc(F)c(F)c1 963010159 MFUDSCHAAYWYQK-SANMLTNESA-N 454.586 4.913 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2ccccc2OCC)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963017064 BHTZBLRFJLTUJC-PPHZAIPVSA-N 450.579 4.506 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCCN(C(=O)OC(C)(C)C)[C@@H]1C)N(C(=O)c1ccccc1N)CC2 963158962 TZMOCSKYNBIOJY-WRHNGFHOSA-N 495.620 4.599 0 1 JJAF COc1cccc([C@@]2(c3cccc(OC)c3OC)c3cccc(Br)c3CCN2C)n1 963289000 HEXTUPXWTDNJJZ-DEOSSOPVSA-N 469.379 4.650 0 1 JJAF C[C@]1(CCCC(=O)c2ncco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963413445 IAXMEEZHNVDUEJ-IDISGSTGSA-N 471.513 4.576 0 1 JJAF Cc1c(O)ccc2c1[C@@H](c1ccc(Br)cc1OCc1ccccc1)N[C@H](C(=O)O)C2 963491368 MUKPOXTWTZEZLT-WMZHIEFXSA-N 468.347 4.730 0 1 JJAF CCOC(=O)CCC[C@]1(c2cc(F)c(F)c(F)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963638685 UMCKPTVSSMUSPG-JBEBIEQOSA-N 451.485 4.632 0 1 JJAF Cc1nc2ccc(-c3cc4n(n3)CCC(=O)N4)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857610691 CECIVSLVPOCOEX-CYBMUJFWSA-N 466.467 4.758 0 1 JJAF COc1ccc(OC)c2c1C[C@@H]1c3cc(Cc4ccc(N5CCN(C)CC5)cc4)sc3CCN1C2 1857642063 NKUHXVIFVHZWBF-AREMUKBSSA-N 489.685 4.763 0 1 JJAF Cn1cc(/C=C2\C[C@@](CO)(COC(=O)C3CCC(C(C)(C)C)CC3)OC2=O)c2ccccc21 1857750202 KDOMXVVBKAYVDL-QLMWSNAHSA-N 453.579 4.635 0 1 JJAF C[C@@H]1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5CC(=O)[C@@]4(OC2=O)[C@H]3[C@@H]1C 2356714769 JFHBSJAGBQCWDN-OZBFTJHNSA-N 486.693 4.914 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@H]4[C@@H](O)CCC(C)C 2356764991 GNBPGBXYCBZDGY-XKXJHPKZSA-N 457.611 4.654 0 1 JJAF COc1ccc(C(=O)C[C@@H](c2ccc(OC)c(OC)c2)c2c(O)oc3ccccc3c2=O)cc1OC 2035095 XZHBYYZYTIEPLA-IBGZPJMESA-N 490.508 4.938 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cccc(OCC)c2)cc1 4053055 SNGLDLWSWZXOGL-BDYUSTAISA-N 458.558 4.935 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCCC1 4296627 QUFUOFZJTIUJTH-UPVQGACJSA-N 473.976 4.572 0 1 JJAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](CNS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 13471289 WGCXUGFPWKBWOP-KRWDZBQOSA-N 469.006 4.832 0 1 JJAF Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)nc1 13493400 NXBKVLUVOQBPCG-GZTJUZNOSA-N 470.554 4.784 0 1 JJAF O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc23)CC1 13731165 OIEXLUYLHWCBJN-UHFFFAOYSA-N 474.502 4.993 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1c2cc(OC)c(O)cc2CCN1C 15150952 DXRJQYIJXWUNSE-LGHCQICFSA-N 480.649 4.983 0 1 JJAF biogenic CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(O)CCCC2=N1 19781967 BZBBBWGJKUVFCB-QRQCRPRQSA-N 469.921 4.977 0 1 JJAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4C[C@H](OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 19795912 CCIZHVYHJSDEGH-AZQZVCBCSA-N 484.589 4.810 0 1 JJAF in-vitro Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCN(c2cccc(C(=O)O)c2)C1 34598049 UEIFAMIUBPSKHA-GOSISDBHSA-N 455.967 4.869 0 1 JJAF CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)C)cc1 40933770 RRXKWVYSGQFGND-UHFFFAOYSA-N 466.625 4.530 0 1 JJAF CNC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 49881640 JKDKTHOEYKEBDE-LIWLXMMZSA-N 477.580 4.812 0 1 JJAF Cc1cc(CN2Cc3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)O 66112490 HEIDRJCIGVPEET-DEOSSOPVSA-N 450.922 4.807 0 1 JJAF COc1c(C)cnc(C[S@](=O)c2nc3cc(NC(C)=O)c(Oc4ccccc4)cc3[nH]2)c1C 72174413 XSNGKQWVCTUBPX-MGBGTMOVSA-N 464.547 4.642 0 1 JJAF CC[C@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144195 JFFYFCBNKBLRBM-INIZCTEOSA-N 456.587 4.690 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H](c1ccccc1)CN2 82209065 LLAGNTVUWLRGGX-JOCHJYFZSA-N 493.394 4.992 0 1 JJAF COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 95576223 YNWRFXIHAOGUAM-LJQANCHMSA-N 487.604 4.717 0 1 JJAF O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F 95582255 DYTBCODAIBWUMF-UHFFFAOYSA-N 450.904 4.919 0 1 JJAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccnc2)cc1 100094694 JNXIWZPLUPSNDK-OUOZDZGXSA-N 467.594 4.544 0 1 JJAF CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1 100634093 CDCZUMXTSTZOHL-OYRHEFFESA-N 471.561 4.904 0 1 JJAF COc1ccc2cc([C@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)ccc2c1 103190103 ZMWFPSKMVMLMCT-INIZCTEOSA-N 465.531 4.688 0 1 JJAF COc1cc(C(=O)N(C/C=C/c2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C 114430603 CGUDRHQQPYHOID-JXMROGBWSA-N 459.542 4.995 0 1 JJAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@H]1CCC[C@@H]2[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1 140804487 TYBFBFQPIRWJPP-GZSIMCDXSA-N 476.646 4.804 0 1 JJAF Cn1cc(-c2cc(NS(=O)(=O)C3CC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146700109 WZDGTJOAZLDFEB-UHFFFAOYSA-N 471.485 4.508 0 1 JJAF COc1ccc(-n2cc3nc(-c4ccccc4C)n(C[C@@H]4CCCN(C(C)C)C4)c(=O)c3n2)cc1 169329308 LYRYFQXBFWTGNA-OAQYLSRUSA-N 471.605 4.687 0 1 JJAF CCC/C=C/C=C\C=C\C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@H](C=C(C)[C@H](O)[C@@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 255259580 PNTPDGTTXNRVPQ-PTWSQDSZSA-N 480.645 4.862 0 1 JJAF COc1ccc2cc([C@H](C)c3nc4s/c(=C\c5cn(C(C)=O)c6ccccc56)c(=O)n4n3)ccc2c1 299871966 ZPBALCMXPKVCBR-FTWDSPQQSA-N 494.576 4.627 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1 299885880 WFUYPWVFHODYLF-IDWNBMJJSA-N 483.561 4.730 0 1 JJAF O=C1CCc2cc3nc(-c4ccc(Cl)c(S(=O)(=O)N5CCc6ccccc65)c4)[nH]c3cc2N1 586956398 JLRKULODDGECPX-UHFFFAOYSA-N 478.961 4.519 0 1 JJAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(Br)cnc(Br)c4[nH]3)cc2N1 587126592 LKPHZUKWELVYJC-SVGQVSJJSA-N 480.086 4.654 0 1 JJAF COc1cc2nc(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)[nH]c2cc1OC 587130502 MBJVANIXEWDJQY-UHFFFAOYSA-N 451.433 4.797 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346426 BSWUVMHIGDPRQZ-SHQCIBLASA-N 462.473 4.535 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]1CC(C)C)[C@@H](C2)C3=O 587438955 RZLXMVSLSWFSDK-XEIPOVLDSA-N 477.601 4.864 0 1 JJAF COC(=O)C1C[C@H]2CC3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H](C1)N2C(=O)OC(C)(C)C 587518408 HTFYBUVAZIGJOJ-YACLEYRBSA-N 469.578 4.621 0 1 JJAF Cc1c(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C 587581126 KBMKUOIYBRXSSV-YWEHKCAJSA-N 478.508 4.990 0 1 JJAF Cc1c(Br)c(C(F)F)nn1CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658369 NHDXIUXHMFFLJC-UHFFFAOYSA-N 491.267 4.748 0 1 JJAF CC(=O)n1nc(N2C[C@H]3C[C@H]2C[C@H]3OCCN2CCCC2)c2c(-c3ccc(F)cc3)csc21 653663968 IFZODNAIDSHWHQ-KAGYGMCKSA-N 468.598 4.644 0 1 JJAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1 653739013 KFMWSHDUFMIMRO-WIYYLYMNSA-N 488.583 4.589 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1COc2ccccc2[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961614833 MDQIUDVSVODIBY-YKSBVNFPSA-N 471.395 4.657 0 1 JJAF COc1ccc2c(c1)[C@](CS(=O)(=O)c1ccc(F)cc1)(c1ccc(F)cc1)N(C(C)C)CC2 962089462 JMJJALZJNVFDML-SANMLTNESA-N 471.569 4.957 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@@H]1c2ccsc2CCN1Cc1cccn1C)C(=O)O 962401990 YBVHVCXMEYHWNR-QKKBWIMNSA-N 475.408 4.849 0 1 JJAF COc1ccc2c(c1)OC(c1ccc(O)cc1)=C[C@]21c2c(ccc(OC)c2OC)C[C@H](C)N1C 962630695 OBVFRPNQINRDHJ-YMGMXPECSA-N 459.542 4.972 0 1 JJAF COc1ccc(C=O)cc1COc1ccccc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962644564 RKIKAVOIJNOPCQ-OFSOJUDTSA-N 496.563 4.823 0 1 JJAF Cc1ccc2c(c1)[C@@]1(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N13)c1c(cccc1C(=O)O)O2 962669899 PPSGGDUDNQVHJT-VMPREFPWSA-N 480.520 4.738 0 1 JJAF CCCCOc1cc(Br)c([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963015862 ASZHGHQNSXGAJW-FATZIPQQSA-N 459.384 4.779 0 1 JJAF COC(=O)N[C@H]1CC[C@H](c2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)CC1 1772618255 UXDGKTKPVYLSSS-JCNLHEQBSA-N 462.531 4.960 0 1 JJAF O=C(C[C@H]1CC[C@H](C(=O)O)CC1)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1 1772632486 PMDBHVLDYVKHEL-QAQDUYKDSA-N 467.516 4.529 0 1 JJAF CCOC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](CO)CC1 1911580702 ZBOWUNZOBLCBIG-CTYIDZIISA-N 490.387 4.871 0 1 JJAF O=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2)cc1 2356821373 FZYDIOYLTXYYQI-IZZNHLLZSA-N 468.571 4.840 0 1 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(OC)cc1 61923654 VLPACNRTSSGURT-PVHODMMVSA-N 492.620 4.573 0 3 JJAF CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)c1 773608 LBMGRDHGWHVCTG-JOCHJYFZSA-N 460.505 4.880 0 1 JJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215897 UVLIZRVUMWCVPR-HDYLNDSGSA-N 452.595 4.819 0 1 JJAF O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(SC(F)(F)F)c1 13601631 SHKCMOMRFTZMOF-FQEVSTJZSA-N 455.461 4.844 0 1 JJAF CCN(CC)CCN1C(=O)[C@H](OC(C)=O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734940 TYLZCCFVRQZFJF-DHIUTWEWSA-N 477.026 4.802 0 1 JJAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccncc3)cc2C1)C(F)(F)F 34608185 XICAQVBMJIEJFN-HNNXBMFYSA-N 490.503 4.638 0 1 JJAF CCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 36186897 LUJZRHHWPUEYLG-QKLQHJQFSA-N 480.815 4.717 0 1 JJAF CC(C)C[C@@H](N)C(=O)N1C[C@H](C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 36310737 VEUPHLKEORACBD-BBVWWWHTSA-N 480.612 4.739 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 45335240 KABBPVHORINYIP-SFHVURJKSA-N 459.619 4.780 0 1 JJAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc23)cs1)C1CCCCC1 49112049 ZUMLKIWDRBKBKC-OWSXEPHWSA-N 494.661 4.893 0 1 JJAF NCCCCCN1C(Nc2ccccc2)=Nc2ccccc2[C@H]1CC(=O)NCc1ccccc1 49766744 LOBBMJWQUWSUHA-AREMUKBSSA-N 455.606 4.978 0 1 JJAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(CCC(=O)O)n2)cc(OC)c1C 59720660 UPNZABSNLTXADY-IDISGSTGSA-N 466.578 4.599 0 1 JJAF O=C(Nc1cccc(Cl)c1N1CCN(c2ccccn2)CC1)c1ccc(Br)o1 62241858 IFLNPRMRVSMKNZ-UHFFFAOYSA-N 461.747 4.669 0 1 JJAF Cc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1 73222827 USXDSVBCRXJHLB-UHFFFAOYSA-N 452.576 4.839 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OC[C@H]4CCCN4C)C3)co2)cc1 82069593 KVHRDWPMCCHSIH-DHIUTWEWSA-N 497.636 4.790 0 1 JJAF CCCCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081537 ZLMCYJNPFPEPNY-KRWDZBQOSA-N 450.988 4.676 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144412 JOSFSUAJXHXIBJ-KDURUIRLSA-N 490.604 4.582 0 1 JJAF CC(C)(C)[S@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO 95872536 XTQXNAKAMABTRA-GMWXTNTRSA-N 482.577 4.954 0 1 JJAF COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1 96282618 GSJRIJNVASEMGE-FQEVSTJZSA-N 455.440 4.586 0 1 JJAF O=c1c2c(oc(O)c1[C@H](c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 100044682 FKTMHPFYSWFORA-DEOSSOPVSA-N 479.598 4.915 0 1 JJAF CC(=O)N1[C@H]2CC[C@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299343 LWABABLLRXSSEZ-PMACEKPBSA-N 463.545 4.592 0 1 JJAF O=C(O)C1CCN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)CC1 114711907 BIIKQRYVAUBKEY-UBRQYEGLSA-N 492.664 4.978 0 1 JJAF CCc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)ccn1 147778200 KNTCUAGFDQLPNM-JOCHJYFZSA-N 457.553 4.721 0 1 JJAF O=c1c2ccc[nH]c-2c(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1Cc1ccccc1 169686968 BCNNQSRWWWQQFY-UHFFFAOYSA-N 476.602 4.638 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OCC1CC1 169696737 KHXDEFIWKFRPTM-BJKOFHAPSA-N 458.514 4.629 0 1 JJAF COc1ccc([C@H]2c3c(c(O)n(-c4ccc(C(=O)O)cc4)c3O)ON2c2ccc(C)cc2)cc1 169728031 GJKAHZVAYISBFQ-QFIPXVFZSA-N 458.470 4.807 0 1 JJAF CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl 202047980 XKPQEHCOXUTCAV-UHFFFAOYSA-N 457.943 4.832 0 1 JJAF COc1cccc(-c2nn(C[C@H]3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)c1 299857679 OWEFAHHFPDBJGZ-FQEVSTJZSA-N 496.563 4.854 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1 299875524 DBNKASYLVQKPTA-SXCWCXJFSA-N 475.969 4.762 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586936456 NBTJERBQIPWANO-OAHLLOKOSA-N 461.556 4.948 0 1 JJAF Cc1c(Br)ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586951691 VANSIWVTJZGOLI-UHFFFAOYSA-N 485.201 4.504 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(Cl)cc12 587078085 HEZHDZSGNXZOFZ-CYBMUJFWSA-N 489.981 4.666 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587107920 NLGQKNKLIXVQKV-VIFPVBQESA-N 499.824 4.521 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc3n2)cn1 587128098 GKVSGQSAZXJGEI-UHFFFAOYSA-N 477.306 4.914 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCC(O)(c3ccc4c(c3)OCO4)CC2)[C@@H]1c1ccc(F)cc1 587354901 BUQQRTRIZHJOGQ-YXKBGSERSA-N 462.473 4.820 0 1 JJAF C[C@]1([C@H](O)[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587531240 JXXRJPSOKUKBQA-FJUJMQFGSA-N 496.559 4.852 0 1 JJAF COP(=O)(C[C@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)OC 587605335 CFABOJJQAFCSDZ-QPPBQGQZSA-N 470.414 4.658 0 1 JJAF COC(=O)c1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Br 587675243 ABVZRECWCNJPCC-APBUJDDRSA-N 471.164 4.935 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(Cl)c(Br)cc12 587681661 QWABIVJOTLTJMV-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587692809 LQPPXABECDQKQC-WVDJIFEKSA-N 489.168 4.805 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587740836 FSOLRQJHUOKYQD-QKVFXAPYSA-N 450.352 4.550 0 1 JJAF COc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cc(C)cc(O)c1C2=O 587811671 XEJIHQGUSQQQBZ-YDBLSZJJSA-N 498.348 4.687 0 1 JJAF CCCc1cc2c(=O)n([C@H](C)C(=O)n3nc(-c4cccc(F)c4)cc3OCC)cnc2s1 587871776 BLCHANMMXUZKBO-CQSZACIVSA-N 454.527 4.713 0 1 JJAF Cc1c(-c2cccc(N3CCC(NCCN4CCN(C(C)C)CC4)CC3)c2)[nH]c2ccccc12 618009438 CZKKQUIUVULGHM-UHFFFAOYSA-N 459.682 4.728 0 1 JJAF CC[C@@H](Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O 653909230 CWVIRPIZEKRUKC-SFHVURJKSA-N 462.512 4.892 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@H](c2cc(Cl)c(=O)n(Cc3ccc(Cl)cc3)c2)N1)C(F)(F)F 962730943 PMCRGJSGRSMLAU-UXHICEINSA-N 481.301 4.939 0 1 JJAF Cc1ccc(F)cc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962926952 CISLSSLYZDRURQ-LXFBAYGMSA-N 481.612 4.602 0 1 JJAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955678 MAEFQNWKSNJEGS-HSZRJFAPSA-N 460.544 4.709 0 1 JJAF COc1ccc(-n2cccc2[C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179236 KACKLMZXPVIXMA-UZLBHIALSA-N 450.844 4.846 0 1 JJAF CC1(C)COC(CCC[C@]2(c3ccc(F)c(F)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963234882 RDYANNNHJMVASV-UFHPHHKVSA-N 496.554 4.925 0 1 JJAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4o3)CC2)c1 1857597205 PYUXUZVGGSSQTN-FQEVSTJZSA-N 488.003 4.937 0 1 JJAF COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c3n(c4ncccc14)Cc1ccccc1-3)CC2 1911580431 MFYQZJKQQPJTCS-MDZDMXLPSA-N 451.526 4.680 0 1 JJAF CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(Cc4c[nH]c5ccccc45)o3)C[C@@H]2C(C)C)CC1 2356302068 LHOYNNBRKQXEGO-LLZJGCNPSA-N 489.664 4.703 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCCC[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356392399 BQWMEQIBCWMVHJ-AGOPTVSRSA-N 463.640 4.630 0 1 JJAF CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccccc2)C1=O 95569197 UEHRHVLIQPTZNM-RNWIMVQKSA-N 498.664 4.612 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1 4104602 LDJHBVYPTPBLRZ-AHKZPQOWSA-N 463.622 4.903 0 1 JJAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4310689 AKELJTIXISCQAX-VXKWHMMOSA-N 451.970 4.622 0 1 JJAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1)C1CCCC1 25199912 WUIHFOSTRHBEDN-KNQAVFIVSA-N 485.506 4.604 0 1 JJAF biogenic C[C@H]1CN(c2ncccc2C(F)(F)F)C[C@@H](C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1 29045614 VAJPOKTVLOMVIM-IYBDPMFKSA-N 455.546 4.686 0 1 JJAF CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1 29399195 PSTIGTLOMGJZKB-NRFANRHFSA-N 453.558 4.697 0 1 JJAF CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 38157780 KUHZERKUYOBQDZ-RUZDIDTESA-N 463.622 4.597 0 1 JJAF NCCCCC(=O)Nc1ccc(OCCCN)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 45339719 KSUYVZQDQDRLAK-UHFFFAOYSA-N 476.577 4.526 0 1 JJAF COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc(OC)c1OC 59438344 JGODZKZAEBQGKV-UHFFFAOYSA-N 499.976 4.745 0 1 JJAF CN(C)CCN[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66111541 NUQPORRFDWAOGN-NRFANRHFSA-N 461.606 4.966 0 1 JJAF COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCCc4cccs4)c3)nc2)cn1 84687997 CINPEBSLMYAXRX-UHFFFAOYSA-N 494.642 4.563 0 1 JJAF COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 95597581 LDAPMZARMAXHRF-CWDCEQMOSA-N 450.466 4.755 0 1 JJAF CCC(=O)N1CCC2(CC1)CN(Cc1ccccc1Cl)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868551 DTQILCDZNSFXEN-DEOSSOPVSA-N 496.051 4.660 0 1 JJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 100774378 OTCSBULKTTUVHL-ASYCMHATSA-N 460.611 4.649 0 1 JJAF endogenous,in-man COc1cc(OC)c([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(C)cn2)cc1OC 104699171 WOFNDCFGUGZTTJ-XMMPIXPASA-N 463.534 4.863 0 1 JJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(Cl)c(OCC6CC6)cc5[nH]4)c3N)ccc2[nH]1 149908108 ONDLQNORJPRVQM-UHFFFAOYSA-N 460.925 4.794 0 1 JJAF Oc1cc(N2CCC(O)(c3ccc(Br)cc3)CC2)c(O)n1-c1ccc(Cl)cc1 169688092 DUMUKOWZETWYLG-UHFFFAOYSA-N 463.759 4.792 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1C(=O)N(C)C 169695526 JYTSUBUYJDFHCX-GOTSBHOMSA-N 474.582 4.615 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)(F)F)c3Cl)C2)cc1 169709857 YXUHUSFBTFNSPC-KBXCAEBGSA-N 453.917 4.624 0 1 JJAF COc1cc(OC)cc(N(CCn2cc(C)nc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204149542 DWFMPHMHWRYRRB-UHFFFAOYSA-N 483.576 4.699 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1nc2ccccc2o1 206804434 OQJXLJVLTGMLQY-OAQYLSRUSA-N 499.932 4.685 0 1 JJAF CC(C)=CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC/C(=C\C(=O)OCCN(C)C)[C@H](C)[C@H]3C(=O)C[C@H]2C1(C)C 238736179 ZUDBXDCWBRLISQ-KPHLLFHYSA-N 487.681 4.973 0 1 JJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 299876716 GEANZGKXFJQZHS-PHXAJWHPSA-N 479.529 4.588 0 1 JJAF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)cc4)cc3)cc2)c2ccc(N)cc21 377848928 LCCYNYDWRBQAOX-UHFFFAOYSA-O 475.576 4.813 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc4c(cc3[nH]1)OC(F)(F)O4)C(=O)OC2 586914734 AKMHAUOPNIXVBW-NYYWCZLTSA-N 472.444 4.699 0 1 JJAF Cc1cc(Br)c2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2c1 586950884 LFFJVXGRBMRRLR-UHFFFAOYSA-N 463.401 4.566 0 1 JJAF COC(=O)c1cc(Br)c2nc(-c3ncc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587022851 AKMOGHFEERZXND-UHFFFAOYSA-N 453.318 4.583 0 1 JJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)cc2F)c1 587143575 JOKMXGOKSVLDAK-UHFFFAOYSA-N 461.493 4.575 0 1 JJAF CCc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCN(CC)CC5)c(F)cc4c3=O)[nH]c2c1 587172859 NQUYBXHAZKDHJS-UHFFFAOYSA-N 459.569 4.723 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587355326 XHABSXWMIVDBBR-AOYPEHQESA-N 466.461 4.668 0 1 JJAF CC(=O)C[C@@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587408057 KVJCMHOGPXEDRN-VRKFOXNMSA-N 455.510 4.736 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc1)[C@@H](C2)C3=O 587435490 HZNIACBSOATADZ-MUAVYFROSA-N 481.552 4.899 0 1 JJAF O=C(O)c1ccc(COc2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)o1 587616620 LBGYQMLDOZPRIX-RCZVLFRGSA-N 458.422 4.965 0 1 JJAF O=C(O)c1ccc(COc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)o1 587619827 ZPOOVCKCUMRXEB-WIOPSUGQSA-N 458.422 4.965 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)cc1OC(C)=O 587679803 SHUSYBXEFADMGV-UGZDLDLSSA-N 487.163 4.908 0 1 JJAF CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cc(Br)c21 587688160 WYQLEGAXZPWIAF-YBTHPKLGSA-N 482.191 4.803 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(I)cc32)N1 587736068 YMWSTNJHKKUNOP-XTZNXHDOSA-N 488.138 4.753 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587737142 WSAVYQWXXZMJMW-YTEVENLXSA-N 477.305 4.718 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)N1 587761054 NMSDJDGFUSUWGB-PUYAPDRXSA-N 457.343 4.557 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CCN(CC(=O)OCc3ccccc3)CC2)N1 587765910 FBGFTSFMMDQMAU-UPCLLVRISA-N 475.402 4.619 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cccc(C(=O)O)c12 587830018 ZVPZZENLWSHWTN-YYUOZPCZSA-N 466.306 4.657 0 1 JJAF CC(=O)n1nc(N2C[C@H]3C[C@H]2C[C@H]3OCCN2CCCC2)c2c(-c3ccccc3)csc21 653663963 FGGXQARDLIIJAQ-RZUBCFFCSA-N 450.608 4.505 0 1 JJAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCSc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653826061 DFZAHFFFYUNVCF-VKPAFFLJSA-N 485.646 4.543 0 1 JJAF CCOc1nccc(I)c1[C@@H]1c2ccsc2CCN1Cc1cccn1C 962370516 FOXGWUBGEQTCEC-IBGZPJMESA-N 479.387 4.633 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1cccc(CN3CCC3)c1)(c1ccc(F)c(Cl)c1)NCC2 962922765 HKJHMBJUVVLEPQ-NDEPHWFRSA-N 478.011 4.824 0 1 JJAF Nc1ccccc1[C@]1(Cc2ccccc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926097 LLQSDRONQFAKDP-YTMVLYRLSA-N 466.537 4.852 0 1 JJAF CON(C)C(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1F 1772580674 WELJEYZDZUNUJM-UHFFFAOYSA-N 473.545 4.547 0 1 JJAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772622236 UMACWEJWGGYMLA-AEFFLSMTSA-N 472.866 4.877 0 1 JJAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@H](O)[C@H]3CC[C@@H](C(N)=O)CC3)s2)c1 1772652113 QLAPEAYGMXJPRF-KSMMKXTCSA-N 491.539 4.996 0 1 JJAF O=C(N[C@@H]1C2C[C@H]3C4CC5C[C@@H]3C1[C@H](C5)[C@H]4C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1 1857588414 JTHDOQBQEZCDCT-UCHFTMMTSA-N 464.606 4.691 0 1 JJAF O=S1(=O)CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 1857766271 KICKHUULJWBHJI-UHFFFAOYSA-N 451.979 4.552 0 1 JJAF C[C@H](CCCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356374202 PRXKHETUIWVNNB-SWADAROGSA-N 460.652 4.545 0 1 JJAF CO[C@@]12C(=O)c3c(cc(O)c(CC=C(C)C)c3O)O[C@@H]1Oc1c2ccc(O)c1CC=C(C)C 2356726167 HTSXSRFISJRKMM-FTJBHMTQSA-N 452.503 4.656 0 1 JJAF COc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC 8829374 YNIKPDZSPJTLJV-JYFHCDHNSA-N 482.621 4.537 0 3 JJAF Cc1cc(C)cc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)s2)c1 201441093 DBGBXVMUIGUYCT-UHFFFAOYSA-N 455.045 4.909 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 770934 UTXFJHSFSMNNIU-IGKIAQTJSA-N 474.557 4.553 0 1 JJAF C[C@@]12C(=O)N(c3cccc(C(=O)NCc4ccc(Cl)cc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2111272 SLBXTLUQPKUSGO-MUUNZHRXSA-N 498.970 4.991 0 1 JJAF biogenic CCCCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 3841030 XTDRFVZVOBXRFH-NWVKHJTRSA-N 471.667 4.799 0 1 JJAF biogenic CCN(Cc1ccccc1)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048865 NWVOIPCSQDLQDM-UHFFFAOYSA-N 485.588 4.594 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c(OC)c1OC 4050768 PGYPFIWCHIUYFS-IGUJJWBZSA-N 478.520 4.821 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13739898 ZSXCQUHBSATCCZ-XPLSERNMSA-N 483.608 4.695 0 1 JJAF O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@H](CCc2ccccc2)C1 25984166 KVWMHJWVMWYMFJ-HHHXNRCGSA-N 486.641 4.763 0 1 JJAF CCN(CC)CCCNC[C@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cccs2)cc1 29131596 SAJNFOCAPAOFHO-CUBQBAPOSA-N 482.690 4.998 0 1 JJAF CCOC(=O)c1c(N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)[nH]c2ccc(O)cc12 40567091 KZHUKBRQRLXTFA-UHFFFAOYSA-N 455.558 4.968 0 1 JJAF Oc1ccc2c(c1)C[C@H]1[C@@H](CCCN1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2 40873789 WHAZETDLHOXKNK-CYFREDJKSA-N 460.449 4.700 0 1 JJAF C/C(=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 44362230 XPABCNSGWRXRJY-PSGABOGQSA-N 490.725 4.652 0 1 JJAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12 71340291 AOXKGIHCSVTANG-FQEVSTJZSA-N 467.495 4.692 0 1 JJAF C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(=C/C)CC)oc3C)ccc2C[C@H]1C(=O)O 73223869 NLNWLZVETSXTNP-ADBGUPPKSA-N 464.562 4.888 0 1 JJAF COc1ccccc1CCNc1nc(NCCc2ccccc2)c2cc(OC)c(OC)cc2n1 82128100 JNVPNKVKAUJAPR-UHFFFAOYSA-N 458.562 4.965 0 1 JJAF O=C1C[C@H]2O[C@H]([C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)c3ccccc3)C[C@H]2O1 95911782 FBEFSQXVOZIBTF-RRHWIYSRSA-N 472.493 4.692 0 1 JJAF biogenic,in-vitro CC(C)(C)c1n[nH]c2c1[C@H](c1ccccc1OCCO)N(c1ccc(-c3nccs3)cc1)C2=O 96176962 VAQTVLCOUFGXRC-QFIPXVFZSA-N 474.586 4.952 0 1 JJAF C1=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC/1 96903349 COJQUQBFOGVUBH-ARJAWSKDSA-N 472.589 4.965 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 103134397 PELWRGOVIGBKMI-JOCHJYFZSA-N 472.564 4.901 0 1 JJAF O=C(c1ccc(-c2ccc(C(F)(F)F)s2)cc1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1 113211838 MULBVLQEOVAYOP-UHFFFAOYSA-N 497.542 4.599 0 1 JJAF CN(c1nc(C(F)(F)F)nc2ccccc12)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1 145025634 DBQIIGMOJCOTFR-AWEZNQCLSA-N 472.442 4.821 0 1 JJAF COc1cc2c(cnc3[nH]ncc32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl 146817461 QHKLWEMOPLBBPP-UHFFFAOYSA-N 466.897 4.681 0 1 JJAF COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc(C(N)=O)c2)n1 147932034 UKXVRLBNBZAAIX-UHFFFAOYSA-N 499.537 4.599 0 1 JJAF CC1=NC(=O)N[C@H](c2ccc(OCCOc3cccc4[nH]c5ccccc5c34)cc2)[C@H]1C(=O)O 169720021 BZVMWIDZSUXMLN-LADGPHEKSA-N 457.486 4.705 0 1 JJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl 199937316 IACHGHVEEMFILS-UHFFFAOYSA-N 473.470 4.809 0 1 JJAF C[C@H](CC[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255205425 DDUGSCXKUOFBQJ-DYYQYFNRSA-N 450.704 4.915 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299885168 VATCJNHYEHVFRY-JFFXSJSQSA-N 480.348 4.517 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(S)nc(S)nc4[nH]3)cc2)c(C)c1C 586950968 OJRQIHDDXFPLFJ-UHFFFAOYSA-N 485.660 4.940 0 1 JJAF CC(C)Cn1c(SCc2nc3cnnc(O)c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965002 HJCAAMPVULWPMS-UHFFFAOYSA-N 450.355 4.572 0 1 JJAF CCOc1cc(/C=C\c2nc3ccc(OCCN(C)C)cc3[nH]2)cc(Br)c1OC 586978552 WRROTUNHRMOIBH-TWGQIWQCSA-N 460.372 4.844 0 1 JJAF O=C(Nc1ccc(Cc2nc3cc4c(cc3[nH]2)OCCCO4)cc1)c1ccc(Br)o1 587008373 VDXJJPMUWMRMRR-UHFFFAOYSA-N 468.307 4.923 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587048304 IBYQPAOHHGJTFU-UHFFFAOYSA-N 464.856 4.848 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(S)nc(S)nc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587058338 YGBLDTLRELHNRE-CYBMUJFWSA-N 494.429 4.802 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c(Cl)cc12 587078299 NPJQEAPXVHKDSF-ZDUSSCGKSA-N 489.981 4.666 0 1 JJAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587121081 RCPHRAAKZWCCCJ-UHFFFAOYSA-N 463.769 4.659 0 1 JJAF Nc1ccc(F)c(Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587140847 HAZJHBDLUSVTEO-UHFFFAOYSA-N 464.444 4.695 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587218823 LMZHMLBVFZEALX-OAHLLOKOSA-N 489.475 4.974 0 1 JJAF CS(=O)(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326871 DFKCCXGHQVUZKD-GMAHTHKFSA-N 494.462 4.849 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@@H]2C1 587333987 DJMJAWBTZHTYLU-IJEAWDIFSA-N 453.510 4.762 0 1 JJAF CC(C)(C)OC(=O)NC[C@]1(CCCCC2OCCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567990 AZAJJPXDTKSUGV-AMGIVPHBSA-N 499.560 4.551 0 1 JJAF COC(=O)c1ccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)cc1 587588424 QMWLKUZWOAGNGF-OZXSUGGESA-N 453.450 4.944 0 1 JJAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(Cl)cc21 587728704 FZUYBPQRCJKYLW-LADRHHBVSA-N 483.740 4.967 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OCc3ccccc3)C[C@@H]2F)N1 587736488 ARGYBXOLIRNRSM-XDCJIHQESA-N 465.338 4.698 0 1 JJAF COC(=O)CCc1c(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccn12 587770863 RNCHWBRYIFFXGB-ZAMGYDSWSA-N 459.359 4.879 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H](C)c4cccc(OC)c4)[nH]c3c2)cc1 587929651 CJMCHOMPNMTHAL-INIZCTEOSA-N 451.548 4.727 0 1 JJAF O=C(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C1)c1cc(-c2ccco2)on1 621477900 YBKDTGCKHZVVRI-AWEZNQCLSA-N 473.373 4.977 0 1 JJAF COc1cccc([C@@]2(c3ccc(F)cc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962630694 FLGZAKANLDNHHJ-NSOVKSMOSA-N 456.517 4.773 0 1 JJAF CCOC(=O)c1ccccc1[C@@H]1CCC[C@]2(C1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962969348 QHVHSSIMWHYWPL-ZXWJAXLNSA-N 463.908 4.947 0 1 JJAF COc1cc([C@@H]2NCCc3c(C)ccnc32)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 963064477 AMSUMYQRTCMKPK-QHCPKHFHSA-N 496.405 4.722 0 1 JJAF CC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170574 ABUDCRIJOWVRBM-KXBFYZLASA-N 490.703 4.943 0 1 JJAF Cc1cccc2c1[C@H](c1c[nH]ccc1=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903750 FYEGGYNWVMGDHE-JPYJTQIMSA-N 497.592 4.885 0 1 JJAF O=C(/C=C/C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1)NCC1CC1 1772629231 WJOTXMHQKREUEX-LPVXAABHSA-N 490.563 4.985 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCC(=O)NC3)cnc2N)cc1F)c1cccc(Cl)c1 1772636765 NGUSKZLLCMGVCL-PBHICJAKSA-N 466.944 4.608 0 1 JJAF COc1cc(N[C@H](C(=O)c2c[nH]c3cc(CCS(C)(=O)=O)ccc23)c2ccccc2)cc(OC)c1 1857641804 NFZIKWRCYNHBKH-SANMLTNESA-N 492.597 4.808 0 1 JJAF COc1cc(-c2nc(S(=O)(=O)C3CCC3)n[nH]2)ccc1-c1cnc(OCC(C)C)c(Cl)c1 1857751637 IPLBYUOAYWBSGB-UHFFFAOYSA-N 476.986 4.557 0 1 JJAF COc1cc2c(cc1OC)[C@@H](COC1CCOCC1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 1911571435 AGRFBBCMJWJCRE-OAQYLSRUSA-N 479.495 4.658 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1O 2356344949 GQQORDYSENBKGT-KLCIVUIPSA-N 474.679 4.937 0 1 JJAF CCOC(=O)[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@H]32)C1(C)C 2356698890 SSFPQPDCQZTDCE-ICQQPVOPSA-N 481.589 4.918 0 1 JJAF Cc1cc(C)c2nc(O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 8677526 DYFMLSXFNUPZLS-XUZZJYLKSA-N 490.608 4.662 0 3 JJAF C=CC(=O)Nc1ccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c2ncn3C(C)C)cc1 61959334 ZNEUWHNFICEVDH-UHFFFAOYSA-N 462.602 4.560 0 3 JJAF COc1ccc2c(O)c([C@H](c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1 3815645 JPNYRBVKJYFOBV-QHCPKHFHSA-N 495.528 4.989 0 1 JJAF COc1ccccc1CN(C)[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 14712609 QNNUKBHIALSJQL-JOCHJYFZSA-N 491.584 4.876 0 1 JJAF biogenic NCCCCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C(=O)c2ccccc2)Cc2ccccc21 26658094 MYNLGMHVEFJZHC-MUUNZHRXSA-N 480.612 4.897 0 1 JJAF CC[C@H](NC(=O)c1cc(C(C)=O)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 26674305 UOXFSVKXWRHTJN-QHCPKHFHSA-N 450.560 4.880 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1ccccc1Cl)[C@@H]1C=CCCC1 28818749 AUYZLYFQFBCESA-QFQXNSOFSA-N 466.025 4.915 0 1 JJAF N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869408 IVGMDANEFALECQ-HSZRJFAPSA-N 496.504 4.853 0 1 JJAF CC(=O)O[C@@H]1[C@H](C)O[C@@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)[C@@H](O)[C@@H]1O 42888842 ATSLYOOWNWXAIQ-LMOSSBFFSA-N 488.621 4.548 0 1 JJAF C[C@H](NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1 43021916 VNTWDOQRHBRZPF-SFHVURJKSA-N 486.538 4.664 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccccc1 82133940 UEDSEBIAVHRIPP-UHFFFAOYSA-N 498.583 4.754 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1F 95699652 VXJHNJFFJGWPLE-DYLHXGEVSA-N 481.612 4.530 0 1 JJAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccccc1 95701368 AOJFCTBUJGGREB-BERHBOFZSA-N 498.689 4.545 0 1 JJAF CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](C)C(=O)O)n1C 96285611 HMVSNXMCXNWWGA-SFHVURJKSA-N 470.610 4.637 0 1 JJAF CCCCCOC(=O)CN1Cc2c(cc3ccc4c(c3c2-c2ccc3c(c2)OCO3)OCO4)C1=O 96909329 DPHABIBDBXFFMM-UHFFFAOYSA-N 475.497 4.653 0 1 JJAF COC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl 202052145 RUXYNOSALJFQEA-UHFFFAOYSA-N 458.931 4.834 0 1 JJAF Cc1cc(N2C(=O)c3c(c(C4CC4)nn3-c3ccnn3C)[C@@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 220242691 FFMRDJNJHCWRIX-QHCPKHFHSA-N 498.978 4.546 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C)c(Br)ccc4[nH]3)cc2)cc1 586943623 BFKGOYWEQUCPNF-UHFFFAOYSA-N 498.402 4.982 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(Br)cc(C)c2[nH]1)c1ccc(Br)cc1 586985231 LXCOHQXKVURMTG-OAHLLOKOSA-N 451.162 4.816 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4SCCc5sccc54)[nH]c3c2)cc1 587037524 WKIOMLJAJKLFDM-FQEVSTJZSA-N 457.602 4.813 0 1 JJAF Nc1c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cnc2c(F)cccc12 587176527 OXGJCWVWTYUMSG-UHFFFAOYSA-N 467.913 4.954 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cncc(Br)c2[nH]1 587217754 YZBHCUBHDBVPCH-MRXNPFEDSA-N 489.370 4.810 0 1 JJAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 587398645 GKNPWDMJDOGOQC-NRFANRHFSA-N 493.512 4.537 0 1 JJAF COc1ccc2c(c1Br)[C@@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548393 UGKWRQKMJFTRBT-WMZHIEFXSA-N 453.288 4.967 0 1 JJAF CCOC(=O)c1[nH]c2c(c1Br)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549429 WZAXNYXEIZTSFJ-BXKMTCNYSA-N 498.329 4.853 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@H]3O[C@]32c2ccc3c(O)nc(O)nc3n2)C1 587564067 YMXMVPGWMURXRK-JXOWWKFFSA-N 491.588 4.535 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12 587568397 LJRLXVGJMCKSFS-CUBQBAPOSA-N 467.452 4.935 0 1 JJAF N=c1[nH]c2ccc([C@]3(c4ccc(F)cc4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[nH]1 587568993 GXJMHNHKNXKVQT-HOFKKMOUSA-N 467.456 4.726 0 1 JJAF Nc1nc2c(s1)[C@]1(C[C@@H](c3ccccc3)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619408 SDJHGNANLJUARM-YGNPSHASSA-N 456.523 5.018 0 1 JJAF O=C(O)CCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC(=O)c1ccc(Cl)cc1 587622044 VICODSPJOQOTDN-UHFFFAOYSA-N 460.715 4.903 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1 587699052 WRYHNDBXRZKTMP-GIPWTMENSA-N 456.739 4.893 0 1 JJAF COc1ccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587720284 MHOKPGMFTDXKQG-WSVYEEACSA-N 472.301 4.608 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3noc(CN4CCCC4)n3)cc2)N1 587769220 YITIWAOIYXBRJV-PEBXRYMYSA-N 471.374 4.858 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794387 MIAKOWDTCUJXKN-NPMABZOXSA-N 489.341 4.588 0 1 JJAF COC(=O)c1ccc(-n2c(O)ccc2O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O[C@H]2CCOC2)c1 587925183 POVBYTSRIUHIFT-IWLVTHKOSA-N 457.567 4.977 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(Cl)cc3)(c3cnc4ccccn34)N12 962659378 FHIAWXVYRSIIKL-WUFINQPMSA-N 482.971 4.926 0 1 JJAF Cc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675912 XDCOUZZGFQVUQV-VPKBDVMWSA-N 472.585 4.776 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCN3CCC[C@H]3C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683559 ZDWOHAFMOCEBCD-NBGIEHNGSA-N 474.523 4.875 0 1 JJAF O=C(O)CC[C@@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696082 KABVURBNVLSDOZ-LPHOPBHVSA-N 480.241 4.859 0 1 JJAF Cc1cccc2c1[C@H](c1cn(CCC(N)=O)c3ccccc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863372 VCIKNHNBTWFCTN-BCHFMIIMSA-N 491.588 4.551 0 1 JJAF CC(C)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772647994 SKFPDNGLVSDHHZ-QMHWCDLVSA-N 473.564 4.649 0 1 JJAF Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2CCC(=O)N(C)c1c(C(F)(F)F)nc2ccc(C)cn12 1857545190 PHQVPFUAQROCMD-PZJWPPBQSA-N 485.554 4.631 0 1 JJAF CC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@]3(C4CCCCC4)C[C@@H](OC(=O)CO)[C@@](C)(O3)[C@@H]2CC1 1911571542 SXVCCXUGYMSPTP-YDIXTDQRSA-N 480.601 4.754 0 1 JJAF COc1ccc([C@@H](C)NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)cc1OC 61895910 SSAXFTYSILEPAC-MRXNPFEDSA-N 481.420 4.979 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCc1ccccc1F 773220 OKAXUIJRJGLKAZ-AHKZPQOWSA-N 492.547 4.692 0 1 JJAF CCc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793611 DZHVYAXWRNYEFZ-SVBPBHIXSA-N 451.570 4.968 0 1 JJAF COc1ccc([C@H]2[C@H](C(=O)N3CCCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 9841605 ACIAMQBHMTUOPS-GJZUVCINSA-N 496.604 4.608 0 1 JJAF O=C1c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2[C@H]1c1ccc(O)cc1)[C@@H](c1ccc(O)cc1)O3 13358362 HAOBFGJVNNUEGD-RXWNPYQGSA-N 468.461 4.808 0 1 JJAF biogenic Cc1cc(C)cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)c1 13833939 HQPXQLIRVAMCMS-WOJBJXKFSA-N 494.485 4.969 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO 14943602 BSEVHOSLNKPIQM-IGKIAQTJSA-N 486.630 4.737 0 1 JJAF COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)ccc1OC(C)C 15954277 JZZMVWFHXBJSRA-LXFBAYGMSA-N 487.600 4.591 0 1 JJAF biogenic CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(O)CCCC2=N1 19781964 BZBBBWGJKUVFCB-OYHNWAKOSA-N 469.921 4.977 0 1 JJAF COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(C(=O)NC[C@H](C)CC(F)(F)F)cc12 28757027 CPWMAQIDWHBULX-CQSZACIVSA-N 462.468 4.794 0 1 JJAF c1ccc(CNCCN(Cc2ccc(CNCc3ccccn3)cc2)[C@H]2CCCc3cccnc32)nc1 34016611 DTLFISKHFHZEGV-PMERELPUSA-N 492.671 4.831 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3F)c3ccccc32)CC1 36089485 GOXSCSXBUIMWDE-UHFFFAOYSA-N 463.944 4.601 0 1 JJAF Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)C(C)C)CC4)cc3)sc2c1 40877674 SUGNYAQDANGGEZ-UHFFFAOYSA-N 457.621 4.660 0 1 JJAF COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(CCc2ccccc2)CC3)c1 40936158 ZDTBJKAQUOZWHX-UHFFFAOYSA-N 460.599 4.530 0 1 JJAF COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1 45168092 KKTVOZJSFSHRRD-UHFFFAOYSA-N 477.609 4.740 0 1 JJAF CN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4ccsc4)cn3)c2)CC1 45168242 JXNWCDZNDYPHEN-UHFFFAOYSA-N 498.718 4.991 0 1 JJAF CN(Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1)[C@@H]1CCCc2cccnc21 45253927 KRQWAUZUMZKUFF-OAQYLSRUSA-N 476.625 4.524 0 1 JJAF CCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)cc1 49017372 SGGWRHXGTQJUTQ-UHFFFAOYSA-N 466.607 4.974 0 1 JJAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)N(C)C)c1 49017762 LSNZMLIZAVEKDI-UHFFFAOYSA-N 491.332 4.527 0 1 JJAF COc1cc([C@@H]2C3=C(COC3=O)Nc3c2ccc2ccc(O)cc32)cc(Br)c1OC 71281639 ILIWWZMKWVRJHF-IBGZPJMESA-N 468.303 4.693 0 1 JJAF Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCc3ccccn3)n1)CN(C(=O)NC1CCC1)C2 71297049 GANXSKPMYDRRFI-UHFFFAOYSA-N 499.402 4.627 0 1 JJAF O=C(OCc1cn([C@@H]2CN(CC3CCCCC3)[C@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 72134155 UATNOEAMBKKVFN-VJGNERBWSA-N 474.605 4.564 0 1 JJAF CCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1 72135850 YEGPIPRVWIPYPG-SDHSZQHLSA-N 450.558 4.849 0 1 JJAF Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3C(=O)CCc3ccc(F)cc3)CC2)cc1 73168616 LQGLFJWTRFRNEW-AREMUKBSSA-N 494.582 4.651 0 1 JJAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)CCc2ccccc2)CC1 73168983 UVFPQOXJGOMRCK-MFZPEFSESA-N 486.660 4.509 0 1 JJAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@H](c1ccc(Cl)cc1)C(F)(F)F 73222593 NQQTZHAMXOGMOP-HXUWFJFHSA-N 493.917 4.774 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCCOCCCC 82213564 ACNNOKWSJHEVIZ-STRORQFSSA-N 472.670 4.759 0 1 JJAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)c3ccco3)C2)cc1 82213616 AOAJTJCIJXFXNI-RPBOFIJWSA-N 490.600 4.572 0 1 JJAF O=C(c1ccoc1)N1CCN(c2cc(-c3ccc(F)cc3)nc3cc(-c4ccccc4)nn23)CC1 95567106 ZVHNAVZKNYNTPX-UHFFFAOYSA-N 467.504 4.758 0 1 JJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95687770 DTGLJBVANQBZPE-GOHWNWGWSA-N 494.636 4.547 0 1 JJAF O=C(Nc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95874127 VIZHJISNSIYMSS-PVHODMMVSA-N 459.565 4.949 0 1 JJAF COc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC 102727250 LYWHRAXHCOAFQV-QHCPKHFHSA-N 492.532 4.660 0 1 JJAF CC(C)c1cc(Nc2cc(O[C@@H]3CCCN(C)C3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1 140136277 MBDMFYAJSBISBZ-LJQANCHMSA-N 488.596 4.807 0 1 JJAF CCC[C@H](Nc1ccc(-n2cc(C(C)(C)C)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 145430182 MNXYURVTSFMFCH-QFIPXVFZSA-N 463.582 4.723 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)cs1 169695987 CFQMAXKBAWBIDJ-FTJBHMTQSA-N 491.609 4.983 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4C[C@@H](Cc5c(F)cccc5F)CN(C)C4)cc23)ccn1 205011830 GRBDVHLCKCHEEW-PXNSSMCTSA-N 475.543 4.504 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)[C@H]1C[C@@H]1c1ccccc1 206861580 ITHIBWRUHZTHJU-HYFFOGBASA-N 468.962 4.538 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@H](c2nc(C(=O)NCCC3CCCCC3)co2)[C@H]2CC[C@H]1O2 253673071 PCRWOHMPDVYVEE-APJZGJRSSA-N 480.605 4.896 0 1 JJAF CC(=O)OCc1c(C2CCCCC2)oc2ccc(NS(=O)(=O)c3ccccc3)cc2c1=O 299860346 GNDQVGTUKIFEGK-UHFFFAOYSA-N 455.532 4.705 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cc4c(C=O)ccc(OC)c4o3)nc2c1 586904157 QVHLBFXLLWYPQV-UHFFFAOYSA-N 477.498 4.607 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc(Br)c3[nH]2)C[C@@H](C)O1 586968186 LIBMZPVFTPLJNM-BETUJISGSA-N 485.411 4.570 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Br)ccnc3[nH]2)C[C@@H](C)O1 586969109 SWDJNABMSAPBIJ-BETUJISGSA-N 485.411 4.570 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Br)c(F)cc2[nH]1 586980291 NQWKEZWAJFKHDY-UHFFFAOYSA-N 458.081 4.627 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(I)cnc3[nH]1)N2 587030371 CQAPUKBXHULRMX-DAVUEJTQSA-N 497.387 4.689 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(S)nc(S)nc2[nH]1 587141984 HJYXPHWAZZIVQD-GWCFXTLKSA-N 498.005 4.852 0 1 JJAF Cc1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cc1C 587177053 MNKYNONWKIMEDE-GASCZTMLSA-N 492.574 4.544 0 1 JJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587196731 XWJIMVTZYKBAPZ-OAQYLSRUSA-N 496.659 4.780 0 1 JJAF Nc1cc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2cn1 587225491 XAIADAHGLQQWRX-AREMUKBSSA-N 461.525 5.168 0 1 JJAF CCCCOc1cc2nc([C@@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2cc1Br 587232108 UDNAQPLFSKUTCO-CABCVRRESA-N 452.393 4.541 0 1 JJAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587342742 GXTBTECQQUQXGI-MIUCGUHXSA-N 486.543 4.844 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(OCc3ccccc3)cc2)CC(=O)c2cc(C)cc(N)c2O1 587400937 UJEXTKMJVBYYLA-NDEPHWFRSA-N 473.525 4.539 0 1 JJAF CCc1cc(=O)oc2cc(OC[C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc12 587613488 YEYKGIGOORHDQT-IGKIAQTJSA-N 458.466 4.860 0 1 JJAF O=C(c1ccnn1COc1ccccc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656640 HTJUAUTZRLAGIZ-UHFFFAOYSA-N 474.879 4.778 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1nc(C(F)(F)F)cc1C1CC1 587867599 AMLUHVHJPPNATL-SNVBAGLBSA-N 473.377 4.967 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(Cl)c(Cl)c3)c2O)c(O[C@@H]2CCOC2)c1 587925259 QLLQAIAMLZTRPO-CQSZACIVSA-N 464.301 4.817 0 1 JJAF CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)CC3)CCC2)CC1 618009887 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C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3 96905601 OEIWNDFVSHLYGG-SHNDLNRMSA-N 492.741 4.586 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(Cl)cc1)NCc1ccco1 100705657 GKZUPTGOYRMKOC-UHFFFAOYSA-N 464.934 4.886 0 1 JJAF CC(C)C1(N2CCOCC2)CCN(c2cc3c(cn2)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1 114803663 QLDXDURUZWITLR-UHFFFAOYSA-N 497.643 4.632 0 1 JJAF CC(C)c1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1 142907003 JSQKTRSGMASUQH-CQSZACIVSA-N 450.593 4.866 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccccn1)CC2 144002118 DSMQOJGPHIDEIO-GOSISDBHSA-N 476.548 4.992 0 1 JJAF CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4OC)c3)cnnc21 150113600 QHYFCCTYDPRQRM-UHFFFAOYSA-N 454.527 4.510 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@@H]3C[C@@H]4C[C@@H]3[C@@H]3[C@@H](C(=O)O)[C@H]43)ccc2F)cc1F 169354161 NJDXEXYIQVSAJU-LIHONZMJSA-N 499.598 4.694 0 1 JJAF COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(C[S@@](=O)(=NC#N)C3CC3)c2)ncc1F 206905783 UQDHAMQNTWHVFF-XIFFEERXSA-N 473.480 4.925 0 1 JJAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccncc2)n1CCCN1CCOCC1 220815786 KRESADFNBWHBBX-UHFFFAOYSA-N 472.511 4.852 0 1 JJAF C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 253986586 OJCKRNPLOZHAOU-KOEIDWHXSA-N 489.653 4.636 0 1 JJAF CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cn1 261187263 XVUHBENWLBKIMX-MQMHXKEQSA-N 470.879 4.625 0 1 JJAF COc1ccc(OC)c([C@@H]2/C(=C(\O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)C(C)=Nc3nnnn32)c1 299875815 DNGPVTLFJMVZTI-WTNBKMFTSA-N 455.559 4.633 0 1 JJAF COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C1CC1 473126431 TWYABWUURBRPAF-ONEGZZNKSA-N 499.974 4.780 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc4ncccc4c3[nH]2)CC1 587091421 KBPQFIRMDLLDQM-UHFFFAOYSA-N 450.461 4.916 0 1 JJAF CCOC(=O)Cc1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1 587130044 CYDHMQIWPQXHQV-UHFFFAOYSA-N 477.471 4.886 0 1 JJAF CCCOc1cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cc1Br 587150311 RZNGYWBNGZECMR-ZDUSSCGKSA-N 464.310 4.909 0 1 JJAF CCCCCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Br 587171351 WQRYKOYCGBNXMG-UHFFFAOYSA-N 484.391 4.854 0 1 JJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cccc(I)c2[nH]1 587199070 YPSLFRNJCCGGLV-UHFFFAOYSA-N 468.298 4.693 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(I)cc(C)c1N)CC2=O 587470735 HPQVBOPKNVSHOP-HXUWFJFHSA-N 451.304 4.721 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CCCCC1OCCO1)([C@H](C)NC(=O)OC(C)(C)C)CC2=O 587471540 SXDIOPVGFDOWTP-QLXKLKPCSA-N 477.598 4.895 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccn(S(=O)(=O)c3ccc(C)cc3)c1)CC2=O 587487191 NDTHZYLDFYWTSE-RUZDIDTESA-N 453.560 4.962 0 1 JJAF O=C1C[C@@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)Oc2c1ccc1c2CCCC1 587515880 WVBWCUOIGBFAGM-MHZLTWQESA-N 453.586 4.989 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c(Br)c1Br 587538928 CRLRBIJDVHADLF-DYVFJYSZSA-N 465.097 4.948 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)OC=C2OCc2ccccc2F)N1 587730185 WXLKYTLQDQYJFX-YTEVENLXSA-N 478.289 4.514 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@@H]1c1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587793338 DJGKNRHEGDPDGY-BZJJRPPRSA-N 474.370 4.644 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(C(C)(C)C)cc3)c2O)c(O[C@H]2CCOC2)c1 587927584 XRUIWCRXGAHAGK-IBGZPJMESA-N 451.519 4.807 0 1 JJAF Cc1nc(N[C@H](C)c2cccc(OCCS(C)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1 653673705 IYIMNEYWEFMXFS-OAHLLOKOSA-N 468.604 4.658 0 1 JJAF CCCc1noc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)n1 962679786 OSWVBMWHECKCIU-NRFANRHFSA-N 475.467 4.846 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(CN3CC=CC3)cc2)(c2ccc(Cl)cc2F)N1 962901696 RPIKPHVBNPVQPL-IGKIAQTJSA-N 480.942 4.881 0 1 JJAF COc1cc2c(cc1OC)[C@@H](CCc1cc(F)c(OC)c(F)c1)N(C(=O)c1ccccc1N)CC2 963147123 WHLZTXBEYKPTCN-HSZRJFAPSA-N 482.527 4.945 0 1 JJAF Cc1c(-c2ccc(N3CCC[C@@H]3C(=O)N3CCC(F)CC3)cc2)[nH]c2cc(F)cc(F)c2c1=O 1772572325 VNXCWNVOQVUZSY-JOCHJYFZSA-N 469.507 4.711 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2[C@@H](C(=O)CO)CC[C@]23C)C1(C)C 1772594110 JEMGOJBTQIXYDM-PZFMVRPFSA-N 476.654 4.706 0 1 JJAF NC(=O)c1cc(NC(=O)c2cc(-c3cccc(C(F)F)n3)ccc2Cl)n(-c2ccccc2)n1 1772617722 PCXRKXAIMDBGES-UHFFFAOYSA-N 467.863 4.877 0 1 JJAF COc1ccc(C(=O)c2ccc3[nH]cc(C(=O)c4ccc(OC)cc4OC)c3c2OC)c(OC)c1 1857554663 CJTMGJGXFVQRAD-UHFFFAOYSA-N 475.497 4.673 0 1 JJAF CCCN(C(=O)Nc1ccccc1F)[C@H]1CCc2[nH]c(=NCc3ccc(C(=O)OC)cc3)sc2C1 1857773547 FXCLALPHBRAYPE-IBGZPJMESA-N 496.608 4.904 0 1 JJAF COCCC[C@@H]1Oc2ccc(OC)cc2[C@H](O)[C@@H]1[C@@H]1COc2ccc(OC3CCCC3)cc2[C@@H]1O 2356360698 LTZUTNPQMVWMEZ-NNKCCBOLSA-N 484.589 4.596 0 1 JJAF COc1c(O)ccc(CCC(=O)C[C@@H]2C[C@H](CO)CCO2)c1-c1ccc2ccc(O)cc2c1 2356643764 FCVTVPDWKAWIEZ-OSPHWJPCSA-N 450.531 4.606 0 1 JJAF COc1ccc(NC(=O)[C@H](c2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95567130 UPILGPMBXICULR-VWLOTQADSA-N 451.482 4.893 0 3 JJAF CC(C)C[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2127878 RSGRTMPRGHHAAE-WXVAWEFUSA-N 493.007 4.588 0 1 JJAF biogenic CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4041467 FPIFEWQDXVYTJF-PZJWPPBQSA-N 462.363 4.662 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccccc1F 4075621 NWPBBMUOVLLBQV-XNMGPUDCSA-N 475.564 4.741 0 1 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCC(O)CC2)c1 28522504 ZDTYYPHCFHTODO-UHFFFAOYSA-N 471.561 4.929 0 1 JJAF CC(C)N1CCC[C@H](n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1 28862386 OAINFPLVHRTSJH-KRWDZBQOSA-N 462.413 4.677 0 1 JJAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CCCF 29330752 DNRUKMHRMHWNMH-YRXWBPOGSA-N 459.343 4.539 0 1 JJAF CCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O 34662498 SAKQSQBEWSFYSX-QFIPXVFZSA-N 463.534 4.629 0 1 JJAF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 36355177 OIPJOCPTFAXXJP-XCCLDGQUSA-N 476.683 4.566 0 1 JJAF biogenic C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1 43010282 TUIWXAYTUYFXHZ-QGZVFWFLSA-N 485.547 4.734 0 1 JJAF O=S(=O)(c1cnc2ccccc2c1)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1 73199950 OGFFWRBVNOYKPL-UHFFFAOYSA-N 499.080 4.501 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196804 NTRZZFRYEWIUKU-RZFJZAQRSA-N 474.601 4.650 0 1 JJAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 100286681 HVHGKDJZVSVEFS-LOSJGSFVSA-N 466.493 4.927 0 1 JJAF C/C=C1\CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21 169345222 HVQXOMBEMKJVOC-AYSLTRBKSA-N 462.985 4.868 0 1 JJAF CN[C@H](C)C(=O)Nc1ccc(-c2c(-c3ccncc3)nc3cc(C)ccn23)c(C#Cc2ccccc2)n1 205497405 OHIDZTXWEGDQKU-OAQYLSRUSA-N 486.579 4.713 0 1 JJAF COc1cc(OC)cc(N(CCN2CCC[C@H]2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219361271 ZRJOWLUBZFAUCV-LJQANCHMSA-N 472.593 4.670 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1)C1=CC=C(C2=CC(=O)O[C@H]2OC(C)=O)[C@@]1(C)CC3 255261671 QUSIHXXYDCIMEL-LSZQMTRJSA-N 452.547 4.854 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)N=C3C[C@H](C)[C@H](C(=O)OC)C(O)=C32)ccc1O 299884548 TZOXXMQEWVWVJQ-OAJKGFPOSA-N 483.561 4.730 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 299885391 VKUSSUNOKBDVMU-BPUDTRNYSA-N 487.358 4.944 0 1 JJAF Cc1nn(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c(C)c1Br 586979152 RGGQXSOUKYHANA-UHFFFAOYSA-N 468.071 4.848 0 1 JJAF Cc1cc(C)c(O)c(-c2nc3cccc4c3c(c2C2CC(=O)NC(=O)C2)-c2ccccc2C4=O)c1 587105790 FCICXZAWSLLMDS-UHFFFAOYSA-N 462.505 4.956 0 1 JJAF CC(C)Oc1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108477 NFMFYWJOIQNIAL-GOSISDBHSA-N 453.486 4.895 0 1 JJAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(O)nc(S)nc2[nH]1 587117652 HPLOIQYPMRURIZ-SSDOTTSWSA-N 481.529 4.676 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(C(=O)O)cc5[nH]4)c3n2)cnn1C 587129896 NVZWPRVGPNXKDR-UHFFFAOYSA-N 477.475 4.578 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(I)ccc3F)nc2c1 587182085 DSMXSYQEBZUEIJ-UHFFFAOYSA-N 475.055 4.523 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1ccc(C)cc1 587205424 ADXIQWSRERSJLE-OAHLLOKOSA-N 456.262 4.952 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369648 MTLRCKJEAVYZLN-AHWVRZQESA-N 481.545 4.590 0 1 JJAF Cn1nc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587539636 FXYFURQWRBKAFP-GCJKJVERSA-N 451.276 4.744 0 1 JJAF C[C@H](Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br)C(=O)O 587542455 XZTBGAJXPIIGGC-BZGUAGMMSA-N 485.286 4.710 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)c2ccccc2C1=O)c1ccccc1 587583578 TXZNCAMBTWGPHW-PWUYWRBVSA-N 477.472 4.546 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1 587660532 GNUXWWLLURLKER-GOSISDBHSA-N 465.525 4.880 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)ccc2O[C@H](C)C(=O)O)N1 587681281 RYRDYWMLLMSRHO-MHNGPXOMSA-N 487.163 4.826 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(/C=C/C(=O)O)n(C)c2)N1 587752427 DQBWEZCHEVOSTJ-GYNNZJBPSA-N 469.354 4.851 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770876 RSCBLYHGZFDQOR-YEWDVWPNSA-N 457.384 4.926 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794389 MIAKOWDTCUJXKN-ZAMGYDSWSA-N 489.341 4.588 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(=O)O)cc2)(c2cccc(O)c2)N1 587834678 SSPWOWOUDNTKHN-ZAMGYDSWSA-N 456.311 4.818 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)N1 587850659 RJWUWFWTUQTKMB-DMZKTXOQSA-N 475.383 4.677 0 1 JJAF CC(=O)c1ccc2c(c1)[C@]1(CC[C@@H](c3ccccc3)C[C@H]1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627718 LHOVVUMONMUFID-JKFQUMNASA-N 478.589 4.626 0 1 JJAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2cccc(CN3CCCCC3)c2)(C2CC2)N1 962628956 HXEGWZRVUMUXOD-PXDATVDWSA-N 474.523 4.824 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(C1=COCCO1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673062 GAPKUROJROFSMI-QHCPKHFHSA-N 463.452 4.525 0 1 JJAF FC(F)(F)c1cccc([C@@]2(c3cccc(C4OCCO4)c3)NCCc3nc4ccccn4c32)c1 962992024 WQJSXUXYAMJGSY-RUZDIDTESA-N 465.475 4.836 0 1 JJAF CC1(C)Cc2nc[nH]c2[C@]2(C1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963005080 GOEDOQAPLSHTQT-ZBLYBZFDSA-N 488.975 4.912 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(C(F)(F)F)NCCc3c(Cl)cc(Cl)cc32)C(=O)C1 963107347 MHVYVFPLSNTREY-ORAYPTAESA-N 467.315 4.723 0 1 JJAF C[C@@]1(CC(=O)NCCc2ccccc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833506 WLMKXRQKHGVSNS-LJAQVGFWSA-N 453.586 4.857 0 1 JJAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N[C@@H]2CCc3ccccc32)C4)c1 1772615672 RCZUXTJXWMESIU-AUSIDOKSSA-N 457.599 4.649 0 1 JJAF COc1ccc(Cn2nc(C)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccc(F)cc3C2)cc1 1857593488 BAIQXAWXWJWKIP-UHFFFAOYSA-N 488.519 4.698 0 1 JJAF CC(=O)[C@]1(C)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C 2356384775 NEMORAKKZOYJKL-JAKOZFCDSA-N 460.699 4.979 0 1 JJAF COC(=O)[C@@H](C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356805455 ZTPKUTVKSSKYSQ-RKWLNRKTSA-N 462.671 4.916 0 1 JJAF CCCC(=O)OC[C@H](C)[C@@H]1CC=C(C)[C@@H]2C(=O)C[C@](C)(O)[C@H]3CC[C@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]12 2356829779 JBUTVKDHJGPOBF-IXFVSTJOSA-N 492.653 4.538 0 1 JJAF O=C(N[C@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCCOc2ccccc2)CC1 61904651 NKGFKJCRFWTGIV-RUZDIDTESA-N 464.997 4.517 0 3 JJAF O=C(N[C@@H](CC[C@H](O)CO)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 200550061 LYQRYHZQNQFPFG-XUZZJYLKSA-N 485.473 4.723 0 3 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)cc1OC 4081258 SEBXODLYCMEZFB-ZCYQVOJMSA-N 464.949 4.808 0 1 JJAF CC(C)(O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1 13521141 BUDOEDOHAZRHPB-NRFANRHFSA-N 470.516 4.850 0 1 JJAF CCO[C@]12c3c(OC)cc(OC)cc3O[C@]1(c1ccc(OC)cc1)[C@H](c1ccccc1)C[C@H]2O 14687662 TZBJOKAAWJZDJI-MNJVUJALSA-N 462.542 4.781 0 1 JJAF biogenic CC(C)(C)C1CCC2(CC1)CN(c1ccccc1)C(=O)N2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1 28525767 QJKHFICOHPNIPY-UHFFFAOYSA-N 487.608 4.869 0 1 JJAF CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl 28956863 QQRCKFXFWQIUGK-UHFFFAOYSA-N 472.254 4.513 0 1 JJAF C[C@H]1C[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl 29125366 MMWTVPRHOYOBHN-FXAWDEMLSA-N 483.461 4.519 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 29209969 PCRWOHMPDVYVEE-XPGLHSPVSA-N 480.605 4.896 0 1 JJAF CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C 29409284 HPPWZSAKQWIPQF-CVDCTZTESA-N 482.621 4.560 0 1 JJAF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccc3ccccc13)n2CCC(N)=O 40934781 RKZNPODFSYTGAP-UHFFFAOYSA-N 491.551 4.594 0 1 JJAF CN(CCCN(C)Cc1ccc(C(=O)O)c(F)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40935646 CTUGJPFPEFLOSX-UHFFFAOYSA-N 479.552 4.709 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]5CC[C@]43C)[C@@H]2C1 40937264 FKOCDRJNIKLFEZ-DMNIIZFISA-N 474.682 4.929 0 1 JJAF CCn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21 43019073 TZRHWYWMDIRFSO-UHFFFAOYSA-N 483.906 4.775 0 1 JJAF CC(C)N(C(C)C)S(=O)(=O)c1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1 45194250 BOHVSJKQHZFRPH-JPYJTQIMSA-N 486.600 4.767 0 1 JJAF COc1c([C@H]2C[C@@H]2c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C 68246913 LYKFFNSXZSUFOZ-RTWAWAEBSA-N 466.603 4.991 0 1 JJAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3ccc(Cl)cc3)cs2)CC1 82192886 NVOATJOPLMNJEP-SFHVURJKSA-N 497.086 4.734 0 1 JJAF Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCNCC5)cc4)cc3)[nH]c2c1 144706874 YRUJWAVORLHXJV-UHFFFAOYSA-N 454.530 4.842 0 1 JJAF O=C(Nc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1)N1Cc2ccccc2C1 166467872 YJRKPKKQOZFUNH-UHFFFAOYSA-N 495.505 4.611 0 1 JJAF COC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1OC 169337169 OMKBCMGEXLSXCV-UHFFFAOYSA-N 496.404 4.677 0 1 JJAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCCC(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)CN1 169707099 SYERITNLIXQFRI-OAHLLOKOSA-N 492.885 4.599 0 1 JJAF CCn1cc([C@H](C)N2C(=O)c3ccc(-n4cnc(C)c4)c(=O)n3C[C@H]2C)c2cc(Cl)c(F)cc21 224405985 XTCSXADYCQQQOL-CVEARBPZSA-N 481.959 4.715 0 1 JJAF C[C@@H]1C[C@H]2O[C@@H]2C=CC=C/C(=N\OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 253651953 SOTKCMFUVJQYGH-LMOOLKTCSA-N 469.921 4.695 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1nc(-c3ccccc3)c(-c3ccccc3)cc1=O)C2 299859880 YXWLJLGDPWJSAE-HXUWFJFHSA-N 466.537 4.846 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC 299882254 PJXBDVWDRPAHML-YXKCNPBCSA-N 483.561 4.643 0 1 JJAF COC(=O)c1cc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c2c(F)c1Nc1ccccc1 586940835 HMVVWOOSYJMASU-OUKQBFOZSA-N 494.548 4.631 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc2c1 586961653 XFMQFRNDBFSTJQ-SANMLTNESA-N 455.761 4.506 0 1 JJAF Cc1ccc(-c2nnc(SCc3nc4cc(Br)c(F)c(F)c4[nH]3)n2C)cc1 586965596 MGBQEIQVJLQGNW-UHFFFAOYSA-N 450.312 5.000 0 1 JJAF Oc1c(Br)ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12 587001182 UFZJDRRWEDHHCI-RJRFIUFISA-N 452.102 4.735 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(F)cc1 587169661 GFHGICNQFHSUOH-INIZCTEOSA-N 495.761 4.581 0 1 JJAF O=C1CCc2cc3nc(-c4ccc(C(F)(F)F)cc4I)[nH]c3cc2N1 587178919 OBDWQZQTFGIPHN-UHFFFAOYSA-N 457.193 4.738 0 1 JJAF O=C(O)c1ncccc1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335017 GKYTVIBJTXWSPU-YIXXDRMTSA-N 455.441 4.927 0 1 JJAF COc1cccc(-c2cc(-c3cccc(S(=O)(=O)NCC(=O)O)c3)nc3c2oc2ccccc23)c1 587364318 BMIMTWGZDYTRPV-UHFFFAOYSA-N 488.521 4.687 0 1 JJAF CCc1ccc2c(c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)[C@H](c1ccc(OC)c(OC)c1)O2 587413121 PYJCRZQDPKYFMK-LBNVMWSVSA-N 473.525 4.720 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(C[C@H](c1ccccc1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587449140 AICOWESOGAAPIQ-FXYHOICYSA-N 468.505 4.793 0 1 JJAF C[C@@]1(c2ccc(N3CCOCC3)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541619 GEBTVFRAYRLPGF-DHLKQENFSA-N 451.906 4.759 0 1 JJAF C[C@@]1(c2ccc(I)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569060 KBEAZQLFWWGLGG-NQIIRXRSSA-N 458.251 4.874 0 1 JJAF COC(=O)COc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587591210 BNFMUQLWOOPVOJ-GGXMVOPNSA-N 482.488 4.849 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587616633 LLXOSPMQPZVYAE-LBNPDIFZSA-N 482.444 4.520 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccnn3)c(=O)c3ccccc23)c(O)c1 587661484 RIMOLTYMZVOMRN-UHFFFAOYSA-N 471.561 4.654 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3c[nH]c4ccccc34)c(=O)c3ccccc23)c(O)c1 587667647 OJOJOWCUDOKZEE-UHFFFAOYSA-N 466.541 4.980 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(OC)c2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587715359 CHSBOGOHUXFWBQ-LADRHHBVSA-N 490.291 4.745 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSc2ncc(CO)n2C)(c2ccc(F)cc2)N1 587732293 JKFSEKFKZYQGOH-XMHCIUCPSA-N 494.405 4.523 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(O)c(I)c2)N1 587736407 AKIDZFVIFXBOOX-PWJLMRLQSA-N 462.100 4.522 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587742346 QWOLOZFJUSCZBO-CMJOXMDJSA-N 463.391 4.633 0 1 JJAF Cc1cc2c(nc1[C@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)OCCN2C(=O)C(C)(C)C 587773162 JRJCPRMPSLZNKR-XCLFUZPHSA-N 476.390 4.687 0 1 JJAF Cc1ccc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCOCC3)nc2c1 587774873 PWNUQXQPBKMISS-IQMFZBJNSA-N 470.386 4.905 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587797695 MZACSBKLNUOXDY-CMJOXMDJSA-N 462.359 4.505 0 1 JJAF C[C@@H]1CCc2cc(C(=O)N(C)Cc3nc4ccccc4s3)ccc2N1C(=O)c1ccc(O)cc1O 653683859 QVSHTTDOPIXQHK-MRXNPFEDSA-N 487.581 4.961 0 1 JJAF COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 653713217 HXNYLSWXMBSNDR-YKPRRWPSSA-N 495.424 4.883 0 1 JJAF Cc1ccc(NC(=O)c2cc(N3C(=O)c4cccc(C(=O)O)c4C3=O)ccc2N2CCCCC2)cc1 653806218 BHPFJAREKAUKJV-UHFFFAOYSA-N 483.524 4.736 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCN3CCC[C@H]1C3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672733 JIMBQPVNPPCBSU-CPJSRVTESA-N 474.523 4.732 0 1 JJAF C[C@@]1(c2ccccc2-c2ccc(C(=O)O)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967544 NPSPPTOPSRRAQV-DVECYGJZSA-N 457.860 4.846 0 1 JJAF C[C@@]1(Cc2nsc(NC(=O)c3ccc(F)cc3)n2)NCCc2c(Cl)cc(Cl)cc21 963119779 IIYQPCCKVSMZLR-FQEVSTJZSA-N 451.354 4.840 0 1 JJAF COc1cc(C(=O)Nc2cc(OC)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 1772615561 LTTSOAJVKQSHBD-PRVBGKCFSA-N 478.589 4.939 0 1 JJAF Cc1cc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2ccco2)nc(N2CCOCC2)n1 1857743982 FAFDTUHOCANGPR-UHFFFAOYSA-N 478.984 4.535 0 1 JJAF O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 1911572634 BVJLASLXCWZBEO-UHFFFAOYSA-N 492.519 4.678 0 1 JJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O 34001088 CRDRINOGSPIHBH-QSSRVBAJSA-N 490.593 4.502 0 3 JJAF Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccc(Br)c2)c1C(=O)NCc1cccnc1 205855765 ZUEWJPFVUFYGIG-UHFFFAOYSA-N 475.346 4.582 0 3 JJAF NC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCCCC1)O2 763161 UPLCYZBVYWPFEF-NOZRDPDXSA-N 491.632 4.745 0 1 JJAF Cc1cc(NCCCCNCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1 1563933 BMFUGYSCDBMXSU-UHFFFAOYSA-N 457.626 4.848 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NC[C@@H](O)CC 4151929 IJDTUWMWPSZACF-RWUBSVTLSA-N 458.558 4.731 0 1 JJAF CCN1c2ncc(CCOc3ccc4c(C(=O)O)cccc4c3)cc2C(=O)N(C)c2cccnc21 13671790 HLOSUWDSRKERIM-UHFFFAOYSA-N 468.513 4.698 0 1 JJAF COc1ccc(CCC(=O)N[C@H](CN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1 27564439 QEDDIZFDHGNGLK-GGPAXRDESA-N 452.639 4.774 0 1 JJAF NC(=O)N1C(=O)/C(=C(/OCOC(=O)c2ccccc2)c2cccs2)c2cc(F)c(Cl)cc21 29470318 OWFNNNUKESHDMU-VHEBQXMUSA-N 472.881 4.665 0 1 JJAF CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3[C@H](NC(C)=O)[C@H]4O)ccc21 38802414 WLKCGASCIGZQCK-URLMMPGGSA-N 467.613 4.900 0 1 JJAF CN1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 40413729 XWVPAMSXCIHGDF-ROUUACIJSA-N 482.839 4.734 0 1 JJAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCc1ccccc1 49014076 XKDPEQFQSLZVJW-LJAQVGFWSA-N 465.597 4.985 0 1 JJAF C[C@@H](C(=O)NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 73239766 IQSUNUXFEAZUEU-MRXNPFEDSA-N 490.547 4.917 0 1 JJAF CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 82150474 HSVLOSXBIMNNRP-UHFFFAOYSA-N 455.602 4.774 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CC[C@@H]2CCCN2C)cc1 82180599 OKANSGIDNAKNOS-NRFANRHFSA-N 474.584 4.780 0 1 JJAF O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1 84604951 LICIIBRYGLAGDN-HEHNFIMWSA-N 477.008 4.600 0 1 JJAF C/C=C(\C)C(=O)O[C@@](C)(Cc1ccccc1)[C@@H]1Cc2cc3cc(CCCO)c(=O)oc3cc2O1 85594688 OPKSJUHXJDOEND-CIETVURDSA-N 462.542 4.532 0 1 JJAF biogenic,in-vitro CC(C)(C)[C@@H](Nc1ccc(-n2cnc(C(F)(F)F)c2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170581 OKRPHSFKGLEHDY-NRFANRHFSA-N 489.498 4.690 0 1 JJAF CC(C)c1cc(C[C@@H](N)C(=O)O)cc(C(C)C)c1Oc1ccc(O)c(I)c1 139394776 YLBUWMSKPUVSQD-GOSISDBHSA-N 483.346 4.990 0 1 JJAF O=S(=O)(Cc1ccccc1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148589675 ATBAEWYTYWFVIA-QFIPXVFZSA-N 474.582 4.781 0 1 JJAF O=C(CN1CCC(O)CC1)O[C@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 169293103 HGRFZFDCIBEZJL-FRPUBETFSA-N 488.672 4.571 0 1 JJAF COCc1ncccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695802 XUBWTKXRLKFZEM-RPWUZVMVSA-N 462.571 4.845 0 1 JJAF O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1Cn1cc(O)n(-c2ccc(Cl)cc2)c1=O 169717594 PIRGRUCXTLOGHL-UHFFFAOYSA-N 452.681 4.533 0 1 JJAF CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1 200611972 DQNJVPGMPNTDHH-VXKWHMMOSA-N 464.518 4.528 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(CC(C)(C)O)cn12 206125459 FSMAZLAJTHEIGF-UHFFFAOYSA-N 481.503 4.771 0 1 JJAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCN1C)CC2 209317609 ABCZFQBMHXRPTO-RTWAWAEBSA-N 477.440 4.507 0 1 JJAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1cccc(C(C)=O)c1 261089291 DELGTSSJWSLJFP-NRFANRHFSA-N 452.894 4.559 0 1 JJAF Cc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)cn1 473114023 LJIWGUJKGIYMEZ-UHFFFAOYSA-N 453.464 4.674 0 1 JJAF CSc1sc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920249 OGVOIWXDXQIMJW-UHFFFAOYSA-N 474.073 4.789 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587002888 OSDJAEXCXIDHQC-ZDUSSCGKSA-N 478.144 4.510 0 1 JJAF CCCn1cnc2cc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc(Br)c21 587003972 OERLVGLRMLBABC-UHFFFAOYSA-N 478.354 4.811 0 1 JJAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nc(S)nc6[nH]5)cc4)nc(O)c23)C1 587038552 PBSJRVLQYYFGJY-JTQLQIEISA-N 476.587 4.906 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cccc(Cl)c1 587072058 SOYLZNXDVWVZLK-OAQYLSRUSA-N 471.001 4.857 0 1 JJAF COc1ccc(OC)c(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587331699 FEQRKHLXCHOYEZ-RSXGOPAZSA-N 465.477 4.695 0 1 JJAF COc1cc(OC)c(OC)cc1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354004 SOTPVJSXIPPYRK-AZGAKELHSA-N 452.478 4.917 0 1 JJAF CCOC(=O)[C@]1(c2cc(OC)c(OC)cc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587501793 YEZCWVYCPQILMT-XMMPIXPASA-N 489.362 4.769 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](CC1CCOCC1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570868 JPWZYHJATAFTOS-FKRCVWNDSA-N 483.561 4.680 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N(CC)CC 587573280 SOUMDGIZOLFNDT-LBNVMWSVSA-N 491.540 4.741 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587666130 APPGJJNNGBZXLF-UHFFFAOYSA-N 457.530 4.507 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587676188 CNVBOBGHVFDICM-YEJXKQKISA-N 497.250 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2C(F)(F)F)N1 587712045 NECAHPMIMDMHAZ-VVVCHXIZSA-N 466.294 4.634 0 1 JJAF CCN(CC)C(=O)[C@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587756123 QYXDNBAXIUYTCS-IZHWHUGBSA-N 472.402 4.726 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)cc2)CC1 961329329 YQKCOSJYTJJESA-DEOSSOPVSA-N 469.423 4.854 0 1 JJAF COC(=O)c1cc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cn1-c1ccccc1Cl 962630686 NUGZAMLSZNWKAY-OYLFLEFRSA-N 454.954 4.900 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccc(I)cc1Cl)N(C)[C@@H](C)C2 962644571 YVSCNCODFUMFSU-JEOXALJRSA-N 457.739 4.928 0 1 JJAF COc1cc2c(cc1OC)[C@](C)([C@H]1CCC[C@H]1N)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672746 JKMLCXJEXGCIFO-NRYAXDJKSA-N 462.512 4.764 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)c(F)c2)c2ccsc2CCN1Cc1cccnc1 962996061 GWQWRXFWPBOWMN-JOCHJYFZSA-N 475.383 4.910 0 1 JJAF COc1cc2c(cc1OC)[C@H](C[C@@](C)(O)C1CCCCC1)N(C(=O)c1ccccc1N)CC2 963135914 CEMOQNOWGCQQSL-WNCULLNHSA-N 452.595 4.747 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1cc(O)ccc1Br)N(C(=O)c1ccccc1N)CC2 963144365 RWOXCWCUHSHVIE-QFIPXVFZSA-N 483.362 4.542 0 1 JJAF O=C(O)c1ccccc1-n1cccc1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185899 QNTIFNSTLYRVQJ-LPHOPBHVSA-N 464.827 4.536 0 1 JJAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)c(Cl)c3)nn21 1772570259 JVPKAPCIFOCQAR-QGZVFWFLSA-N 489.885 4.851 0 1 JJAF O=C(Cn1c[n+](Cc2c3c(cc4c2OCC4)OCC3)c2ccccc21)c1ccc2ccccc2c1 1772607346 CXHZRUYSGHHQDC-UHFFFAOYSA-N 461.541 4.883 0 1 JJAF CC[C@H](C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)C(=O)O 1772613147 NORRJXRLZWULAL-IUMHXEBTSA-N 478.633 4.691 0 1 JJAF O=C(O)c1ccc(-c2c(/C=C/c3nc4ccccc4s3)nc3c(N4CCOCC4)ccnn23)cc1 1772629058 JZHHFCPZQQNOHQ-MDZDMXLPSA-N 483.553 4.711 0 1 JJAF COc1cc2nc(C)[nH]c(=N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1O[C@H]1CCN(C(C)=O)C1 1857561925 ZKJXPUPXSSMELC-KUHUBIRLSA-N 488.510 4.560 0 1 JJAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@@](=O)CC(=O)OC(C)C)cc3)n(C)c2c1 1857591476 PPINYWZASDONAL-FTDQSSOUSA-N 475.010 4.690 0 1 JJAF COc1ccccc1N1CCC2(CCN(CCCOc3ccc4c(c3)NC(=O)CC4)CC2)CC1 1857603606 VGGYTNPNHQBLKG-UHFFFAOYSA-N 463.622 4.731 0 1 JJAF Oc1nc(SCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12 1857621743 RVJJGUUGSXPDQS-UHFFFAOYSA-N 450.633 4.850 0 1 JJAF CC(=O)c1c(OCCCN2CCN(c3ccc(Cl)cc3)CC2)ccc2c(C)cc(=O)oc12 1857638294 LOXPTAGZBLAVEW-UHFFFAOYSA-N 454.954 4.549 0 1 JJAF O=C(COc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1O)N1CCCC1 1857652137 RMLZTKPVZAAXOW-UHFFFAOYSA-N 471.509 4.746 0 1 JJAF C[C@@H](NC(=O)NS(=O)(=O)c1ccccc1)c1cc(Br)ccc1OCc1ccccc1 1857751049 KTLJMBMJPOWZHN-MRXNPFEDSA-N 489.391 4.777 0 1 JJAF C[C@H]1OC(=O)[C@]2(NCC(=O)O)C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 1911570437 HJPVFIVUFRUWOI-BCTLWZHMSA-N 478.564 4.702 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356510756 KOYNICXFSFFIPU-BXQCSDMTSA-N 452.591 4.589 0 1 JJAF O=C(O)c1ccc(COc2ccc(-c3cnc4c(-c5nnn[nH]5)cnn4c3C3CCCCC3)cc2)cc1 3927996 KNIPEGYGJZUGKY-UHFFFAOYSA-N 495.543 4.901 0 1 JJAF CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 4098010 RVJBPTBCDSPZDC-CEXJFXJFSA-N 480.605 4.504 0 1 JJAF biogenic,in-vitro CCC[C@@H](C[P@](=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C 28973540 SGQUQTNEKICYNL-BJKOFHAPSA-N 486.593 4.741 0 1 JJAF CCOC(=O)C1=C(C)N=C(/C=C(\O)OCC)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F 29399561 BIYIYMPEVICJBW-QJLCOAGJSA-N 469.456 4.696 0 1 JJAF O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c2cccc(-c3cncnc3)c21 40847641 ATFKCOXWPWROHM-UHFFFAOYSA-N 496.523 4.667 0 1 JJAF COc1ccc(OC)c(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1 53312303 RIVYLYSZBFUVRM-UHFFFAOYSA-N 484.434 4.928 0 1 JJAF COc1cc(F)ccc1[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 64311467 GGFFYPZLKOGVGG-HXUWFJFHSA-N 474.520 4.749 0 1 JJAF O=S(=O)(CC1=NCCS1)[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1c1ccccc1 72119787 YKIIQNLUMXKPAB-RPBOFIJWSA-N 461.612 4.581 0 1 JJAF CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1 73310321 XFWYGUIBGIDKJT-NAKRPHOHSA-N 464.556 4.584 0 1 JJAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1CC1CCCCC1)[C@@H](c1ccccc1)CN2 82224447 CQPPOBKOVNMFIP-HSZRJFAPSA-N 470.573 4.964 0 1 JJAF C[C@@](O)(c1ccc(N(C(CF)CF)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F 84710916 XTIQYLCZJKCCAR-QGZVFWFLSA-N 457.848 4.613 0 1 JJAF COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@H](CCO)C2)OC(C)=O)ccc1O 85629499 CYSCTIIZVHQUBK-HBAHCVPVSA-N 464.599 4.556 0 1 JJAF biogenic,in-vitro O=S(=O)(CC1CC1)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2 88261075 WLUHDAOVWCJZIX-IZLXSDGUSA-N 466.691 4.686 0 1 JJAF Nc1cc(NS(=O)(=O)c2ccc(F)cc2F)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 95576000 MNRXZGDQXJKRRE-UHFFFAOYSA-N 477.496 4.953 0 1 JJAF Cc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2cccc(Cl)c2)s1 100705450 JIZCMUSREMBPHT-UHFFFAOYSA-N 482.978 4.775 0 1 JJAF S=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)N1 101679947 ZLOAHHMCQTXYOG-MXHVWWQHSA-N 491.252 4.671 0 1 JJAF COC(=O)CS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C 115232338 DSHWLRGIXLHZOT-UHFFFAOYSA-N 475.485 4.877 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@H]1CN(C)CCO1 115599229 ZICKZGLGKIDMEJ-GFCCVEGCSA-N 467.328 4.537 0 1 JJAF CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2 137715099 PYGYDHKOAZZNKD-HAYBHOPZSA-N 488.665 4.513 0 1 JJAF C/C1=C/CC/C=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O 169369532 MVIPGYRWGVEDHK-WZBDYQLVSA-N 475.651 4.796 0 1 JJAF CCO[C@H]1c2cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c2[C@@]23CCCC(C)(C)[C@H]2[C@@H]1OC3=O 238771111 SBHATRVGOYTCHO-YCUIJWHHSA-N 458.551 4.741 0 1 JJAF COc1cc(/C=C/c2nnc(NC(=O)c3ccc(F)cc3)s2)c(Br)c(OC)c1OC 299838210 MHBPKHVOCCYHOB-RMKNXTFCSA-N 494.342 4.888 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1 299864767 MTOHZLQRJLDZLR-IPVFLDMMSA-N 467.617 4.977 0 1 JJAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CC(C)C)c1 299876447 FRUXUSTZARSOPR-MXVIHJGJSA-N 489.620 4.660 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315 473162845 RNENEGUSAHUCOI-XJPFFJDLSA-N 487.640 4.999 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(C(=O)O)c(F)cc2[nH]1 586995075 BHKDDVTXWNROHW-CQSZACIVSA-N 492.345 4.841 0 1 JJAF O=c1ccc(-c2nc3c(Br)ccnc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587051348 CCGAOVBKXJDTEO-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587147552 PQPGKQQCZRROSX-UHFFFAOYSA-N 497.548 4.773 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(-c3ccc(N)c(N)c3)ccc2[nH]1 587180961 KIRFYTREENZYAP-NSHDSACASA-N 472.334 4.833 0 1 JJAF CCOC(=O)CNc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587223245 AZCXRBTVXOTDLT-UHFFFAOYSA-N 484.965 4.659 0 1 JJAF CCOC(=O)C[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354065 SWRKQUKGBDTAGV-AZGAKELHSA-N 450.462 4.748 0 1 JJAF Cn1cc(Br)c(C(=O)Oc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)n1 587500797 YCBPOSPVGMSSGI-NRFANRHFSA-N 481.346 4.987 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCN(c1cccc(Br)c1)C2 587542877 ZAVZLXGPMYUCIF-OFNKIYASSA-N 452.304 4.765 0 1 JJAF Cn1nc2ccc(Br)cc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546566 OUCYABHHOHLPIP-GCJKJVERSA-N 451.276 4.744 0 1 JJAF C[C@]1(c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582919 PFFHPOCQKZQDBM-JMMIKVCUSA-N 483.520 4.949 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]3(C[C@H]2C1)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587595962 QIVHDQPVQMNJJT-BXZXBRTCSA-N 451.519 4.760 0 1 JJAF CSc1cccc(N2C=C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)O)=N2)c1 587847266 TVKJSUPRRBDBKF-GTJPDFRWSA-N 476.371 4.514 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2c3ccsc3CCN2Cc2cccn2C)c1 962370781 GTTRVNVDTMXTFE-XMMPIXPASA-N 463.559 4.808 0 1 JJAF O=Cc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1O 963005149 HBOSHQOLSDJGMQ-ZJSXRUAMSA-N 474.900 4.581 0 1 JJAF CCOC(=O)CCCCCC[C@@]1(c2c(OC)cccc2OC)NC[C@H]2CC(=O)N(C)c3cccc1c32 963019479 HMLOBROLSUPEKE-ACSYHNTCSA-N 494.632 4.904 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(Cl)nc3)(c3c(F)c(F)c(F)c(F)c3F)c3cccc1c32 963029177 NAKZMPZHAITEKV-DJNLSKAYSA-N 479.836 4.776 0 1 JJAF Cc1cc([C@@]2(c3ccccc3C(F)(F)F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccn1 963228736 IMSPJEBONRUBTK-NOZRDPDXSA-N 463.459 4.848 0 1 JJAF CSc1sc(C(=O)O)c2c1[C@@]1(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233859 QKFDBFLVMZGEEY-OSPHWJPCSA-N 468.600 4.531 0 1 JJAF CCCCOc1ccc(-c2c(C(N)=O)c3n(c2C2CC2)CCN(C(=O)NC(C)(C)C)C3)cc1 1772628189 NNQORSIZMNYJQX-UHFFFAOYSA-N 452.599 4.634 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1cccnc1NCc1ccncc1)CC2 1772636868 GRSULCQOXUJMAD-MHZLTWQESA-N 480.568 4.894 0 1 JJAF C[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1 1857551881 QZZOFTJTQPLAMM-NSHDSACASA-N 486.372 4.553 0 1 JJAF CCCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 1857759659 KIBOAKURKGBTPU-UHFFFAOYSA-N 474.652 4.646 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4051903 ODQKFXWYUCWHEG-XJABCFGWSA-N 487.959 4.697 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCCOC 4214054 QCIMCJVSYBBQRF-SFTDATJTSA-N 485.419 4.633 0 1 JJAF CCCCc1nn([C@@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832698 VDBADUIMECELIQ-FQEVSTJZSA-N 479.588 4.892 0 1 JJAF COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1N1C[C@H](C)N[C@@H](C)C1 13860344 RCLJLDGDCZJFSA-HOTGVXAUSA-N 450.974 4.783 0 1 JJAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccs3)CC(=O)N12 15954670 YQYMNEGZEXNHFT-GJZUVCINSA-N 471.582 4.513 0 1 JJAF biogenic N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 25968190 XKTFBARBMJMPTK-DHLKQENFSA-N 496.438 4.760 0 1 JJAF O=C(NCCCN(CCNC(=O)OCc1ccccc1)CCc1ccccc1)OCc1ccccc1 26398021 CXXPUELKWBPVNR-UHFFFAOYSA-N 489.616 4.774 0 1 JJAF COc1ccc(/C=C/C(=O)O[C@@H]2CCCC[C@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 27557147 GZBHACGYBUCYHA-HAQGCSQXSA-N 496.556 4.845 0 1 JJAF COC(=O)[C@@H]1C[C@H](C(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 29134411 DCDXFHSHVGTAIZ-BEMLAFAFSA-N 478.541 4.568 0 1 JJAF C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1c(F)c(F)c(F)c(F)c1F 33917561 WUQOCSHMGLPMCY-TXFIJWAUSA-N 495.274 4.693 0 1 JJAF Cc1cc(C)c2c(-c3ccccc3)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2n1 35080200 POKBGRITKPDMIG-UHFFFAOYSA-N 488.035 4.941 0 1 JJAF O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccc(-c3ccncc3)cc21 40954031 IQOLDUIYVMZEKG-VWNXMTODSA-N 453.542 4.814 0 1 JJAF O=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCCN1CCCC1 45202075 ZYKYCTOAEWOQQP-UHFFFAOYSA-N 492.447 4.868 0 1 JJAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2)cc1 45385552 LZHSKPVMSXCTTB-UHFFFAOYSA-N 462.575 4.807 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 72132896 UTGCTLYSNFFEBO-YTFSRNRJSA-N 462.550 4.644 0 1 JJAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 73165814 RTAWHEKPAUEDLC-RUZDIDTESA-N 497.010 4.857 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NCCC(C)C)c2cc1OC 82131142 AQJAYESYRZLUSF-UHFFFAOYSA-N 453.562 4.571 0 1 JJAF CCCOCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82166518 PDBXTADYMMNWCU-UHFFFAOYSA-N 456.543 4.670 0 1 JJAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82199029 LFXQNIPNKVYSDP-KHRYCDCWSA-N 472.670 4.932 0 1 JJAF Cc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1NC(=O)/C=C/c1cncnc1 84687909 YDHFEXXOJMWGQK-XVNBXDOJSA-N 455.287 4.591 0 1 JJAF CN(CCCc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88260977 ZWZBYRFAGDXXOP-LOSJGSFVSA-N 461.071 4.544 0 1 JJAF O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cc2ccccc2o1 95589798 QHCCEBGQICEHLA-UHFFFAOYSA-N 459.481 4.573 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1CC[C@@H]2C1(C)C 100901323 NRFVHILMGOCPMC-SEYUKSSESA-N 497.599 4.621 0 1 JJAF CCOC(=O)N1C[C@@H](CCc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1 137122933 ZCDDXVDJBPSVFN-VWNXMTODSA-N 492.572 4.993 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)CC(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1 144339091 ZHXHXZOEKUOZBT-IMIIGWPFSA-N 481.681 4.952 0 1 JJAF O=S(=O)(C1CCCCC1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148504707 VZNUGBVVOUTYII-HXUWFJFHSA-N 466.603 4.913 0 1 JJAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccccc2C)S3)cc(OC)c1OC 473167418 IJRXEZVXOLNFQV-NZQKXSOJSA-N 492.557 4.514 0 1 JJAF COc1cc(-c2nnc3n2N[C@@H](c2cccs2)[C@@H](C(=O)c2ccccc2)S3)cc(OC)c1OC 473170761 RFGUAXMONWJYST-UGKGYDQZSA-N 494.598 4.674 0 1 JJAF CSc1sc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919928 JJSVWEXXFLDBSO-UHFFFAOYSA-N 497.067 4.604 0 1 JJAF O=[S@@](CCCc1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(Br)cc1 586961014 RUNPHDKGJUFVPM-QHCPKHFHSA-N 477.609 4.877 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)ccc1Cl 586963206 FZICIEAHZUDVQL-UHFFFAOYSA-N 466.876 4.761 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1Cl 586963473 JTXNCJXUGRXYNU-UHFFFAOYSA-N 477.880 4.669 0 1 JJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587147655 WVYQXWQCGDEUED-UHFFFAOYSA-N 485.475 4.802 0 1 JJAF C[C@]1(c2nc3c(Br)ccc(Br)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587171899 CBAVWKWZTULGTR-QGZVFWFLSA-N 454.093 4.855 0 1 JJAF CCOC(=O)CNc1ccc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)cc1 587227401 LVHVYFNNOAMBTL-UHFFFAOYSA-N 458.234 4.866 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)[C@@H]1c1ccc(F)cc1 587370802 BHQPDZYLZWPZFY-GGAORHGYSA-N 458.894 4.617 0 1 JJAF O=C(C[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)Nc1cccnc1 587580235 RZFIPCRZDXCPCR-SQHAQQRYSA-N 452.466 4.673 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCN(Cc4ccccc4)C3)c(=O)c3ccccc23)c(O)c1 587666460 BNWPXTYQXOWPGE-QFIPXVFZSA-N 496.611 4.778 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(/C=C/C(=O)O)=COc1ccc(Cl)cc12 587698314 NURVRKZENWSSMJ-MWDDXZAISA-N 464.718 4.937 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2I)N1 587740932 YYYGIZUSMNEYRR-QGHHPUGFSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587762602 UBTUIZJTDNQCIJ-AKJBCIBTSA-N 491.360 4.844 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCCCC1 587764364 DWHFTZZPEAFPDV-OWJWWREXSA-N 491.401 4.612 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(F)c(F)c(F)c2[nH]1 587788110 PLAMAJVEXQBALZ-UHFFFAOYSA-N 474.391 4.954 0 1 JJAF COC(=O)Cc1cc(OC)n(-c2ccc(Br)cc2OCc2ccccc2)c1OC 587942001 XNBQGBKMONATIC-UHFFFAOYSA-N 460.324 4.552 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](C)(c1nc3ccccc3o1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634981 SQXANYVTHSUOLC-UQBPGWFLSA-N 450.491 4.540 0 1 JJAF COC(=O)c1cc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)co1 962706841 LXYJTTPCNCVCDQ-JOCHJYFZSA-N 489.446 4.890 0 1 JJAF CCOc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C[C@]21N[C@H](CC)Cc2c1[nH]c1ccccc21 962947546 JSIVTZRHSUBFGZ-WFMZCPCXSA-N 487.522 4.866 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(Cl)nc1)c1cccs1 963154307 WUHJCNBCLKYHEW-LHSJRXKWSA-N 477.995 4.791 0 1 JJAF COc1ccc(CN=c2c3c([nH]c4ccc(Br)cc24)CCN(C(C)=O)C3)cc1Cl 1772620625 UEXZQFKNSPPGNH-UHFFFAOYSA-N 474.786 4.598 0 1 JJAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH]n(C)c4cc(F)ccc34)c12 1857645005 SGNGGKVUNHVKCH-UHFFFAOYSA-N 471.496 4.891 0 1 JJAF CCOc1ccc2cc([C@@H]3CC(c4ccc(N)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 1911580749 RKJPFONLVPQRMP-QFIPXVFZSA-N 480.952 4.802 0 1 JJAF C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCOCC4)s3)C2)cc1 1911582031 XPTUNGFRXJHQJG-HXUWFJFHSA-N 486.663 4.503 0 1 JJAF CC[C@H](C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@H](C)C2 2356396672 RMXHLDWUDHWRRF-PWQATKAXSA-N 486.561 4.921 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](O)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1 2356417830 NOYVDDIWMWHGKL-JZWLQARBSA-N 474.682 4.931 0 1 JJAF C[C@H]1C[C@@H](C[C@@H]2CC[C@@H]3[C@H](C[C@H]4C[C@@H](C)C[C@@H]5[C@@H]4C[C@H]3CN5C)N2)[C@H]2CCCN(C=O)[C@@H]2C1 2356423921 GLLIOBCNWZQYCM-LKUVODJTSA-N 455.731 4.783 0 1 JJAF COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 13558931 DZMCQQCVAUJLQQ-FQEVSTJZSA-N 492.538 4.654 0 1 JJAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3F)CC(=O)N12 15955136 VIUQFYZRGURDGX-IRPSRAIASA-N 497.570 4.633 0 1 JJAF biogenic CCc1ccc(CCOc2ccc(/C=C(\CC(=O)N3C[C@H]4CCCC[C@H]4C3)C(=O)O)cc2)nc1 26502199 AZZQTBHFXLMUNF-HEEIEUBCSA-N 462.590 4.772 0 1 JJAF NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1 28961017 PTPKJHXHLNLGJX-UHFFFAOYSA-N 468.557 4.650 0 1 JJAF Cc1c(NC(=O)NC(=O)c2c(F)cccc2F)ccc([S@@](=O)C(F)(F)C(F)F)c1C 31500323 PTNRRWYNWQHREP-PMERELPUSA-N 452.376 4.509 0 1 JJAF CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21 33858309 CVDXFPBVOIERBH-JWQCQUIFSA-N 477.649 4.992 0 1 JJAF in-man COC(=O)[C@H]1CC[C@H](OC(C)=O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]12 36375438 FMNPYRXTYMDCTG-NZMHBFHZSA-N 456.579 4.815 0 1 JJAF CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1 40918392 JDORFBWZUUVHOU-UHFFFAOYSA-N 484.552 4.527 0 1 JJAF CNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40943314 XRIBIYDLZXHJGK-LJQANCHMSA-N 453.533 4.597 0 1 JJAF in-vitro CCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC 49109326 OZKJQXVQMICDTB-UHFFFAOYSA-N 467.566 4.878 0 1 JJAF CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(OC)cc1 72135020 RZFAOHSDIZQZJQ-SDHSZQHLSA-N 466.557 4.549 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3ccccc3c2)n1 82080945 WQXQOOZQMMFTHV-XMMPIXPASA-N 453.542 4.848 0 1 JJAF COc1cc2nc(NCCCN(C)c3ccccc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128428 VKJRJZKPBVUEDZ-UHFFFAOYSA-N 487.604 4.946 0 1 JJAF CN(C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1)C1CCCCC1 82153484 RFNOIQATHRGBMW-XMMPIXPASA-N 497.643 4.917 0 1 JJAF COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCc2ccccn2)ccc1O 82181451 LMKKZMPUQZJNFI-UHFFFAOYSA-N 470.508 4.596 0 1 JJAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95675854 UESSXGKYQCVSOE-RBDMOPTHSA-N 496.439 4.753 0 1 JJAF COc1cccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 96270353 QLJKHAKGUWWIDL-AREMUKBSSA-N 488.540 4.654 0 1 JJAF Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)cc2)sc2ccccc12 115230954 HHZUFOXTISGKLG-UHFFFAOYSA-N 455.561 4.548 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169695220 VTCGDJQFSWDBMP-BJKOFHAPSA-N 474.557 4.595 0 1 JJAF COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@@H]1C 205013340 AJPHAKJTBZKFNC-RXVVDRJESA-N 487.579 4.864 0 1 JJAF Cc1ccc(Sc2ccc(NC(=O)C[C@@H]3C(=O)N[C@@H](c4ccccn4)N[C@@H]3C)cc2)cc1C 207503861 CAAZOUMGKMVXIU-MOADCYBESA-N 460.603 4.601 0 1 JJAF COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1Cl 209256005 XMBZOWLVNKDXAG-CQSZACIVSA-N 485.009 4.536 0 1 JJAF CC(C)(CCCC(=O)N1CCc2c(n(Cc3ccc(Cl)s3)c3ncccc23)C1)C(=O)O 218173454 NWEZPRZMOZWYAO-UHFFFAOYSA-N 459.999 4.965 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@@H](O)C(CO)(CO)[C@@H]2CC4)O1 257511390 PGCCXLDWXXFVMP-QSKPSFPOSA-N 474.682 4.568 0 1 JJAF endogenous,in-man O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)c1cc(F)cc(F)c1 261165872 RXWPTOHWBAZAQR-QUWSVYMGSA-N 485.512 4.714 0 1 JJAF C[C@H](Cn1ncc2c(Nc3cccc(F)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1 299864583 MNVBUUPWWVLFBQ-LJQANCHMSA-N 492.624 4.937 0 1 JJAF O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2coc(-c3ccc(Br)cc3)n2)CC1 473155012 NYPMBWMYORDFQH-UHFFFAOYSA-N 483.362 4.970 0 1 JJAF COc1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143504 GLPOIQLQNVWBEB-UHFFFAOYSA-N 461.493 4.575 0 1 JJAF COC(=O)c1cccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587193727 FLNFHQPQBLOGRQ-UHFFFAOYSA-N 455.514 4.773 0 1 JJAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350107 RCEDSQKGFZHNOU-VPUSJEBWSA-N 475.472 4.535 0 1 JJAF CCOC(=O)[C@@]1(c2cc(C)c(OC)c(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352966 PTTGDOIUHMOTHB-HOFKKMOUSA-N 464.489 4.974 0 1 JJAF COC(=O)c1ccc(OCCOc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587443050 SSIZCIWHVARZEF-QDPGVEIFSA-N 474.509 4.602 0 1 JJAF Cc1cccn2c(=O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCC(C)CC3)nc12 587523767 HORGDTNXYYLIIQ-HSZRJFAPSA-N 457.574 4.825 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ncnc4ccc(F)cc34)c(=O)c3ccccc23)c(O)c1 587666901 HRDNGNFEOLRCCH-UHFFFAOYSA-N 455.493 4.687 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587680226 OILUEIPXICPTKH-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587773643 KHJMQZJGVPUWTA-MCBZDRCYSA-N 453.396 4.985 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2\NC(=O)CS2)(c2cccc(Cl)c2)N1 587854042 BDZNSASXJVXEDG-DBWSISFMSA-N 467.791 4.724 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnc(N)s2)(c2ccccc2Cl)N1 587854159 QEGQMDHCGRKCRD-GIGQVBGESA-N 452.780 5.106 0 1 JJAF Cc1cc(N2CCOCC2)nc(NCCCCCCNc2ccnc3cc(Cl)ccc23)n1 653873813 PYNPCOMIQAHWQA-UHFFFAOYSA-N 455.006 4.908 0 1 JJAF CCOC(=O)C1=CN2CCCc3cccc(c32)[C@]12NC1(CC1)Cc1ccc(Br)cc12 961618209 YLIQEGGWFOWSEJ-RUZDIDTESA-N 465.391 4.584 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(F)c(F)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948400 APEOTANNGHRNJE-HSZRJFAPSA-N 469.450 4.832 0 1 JJAF COc1ccccc1[C@]1(c2ccc(CN3CCCC3)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963040005 ZXLVTMKSXZVOCL-CHJDUVSTSA-N 467.613 4.636 0 1 JJAF COc1ccc2c(CN3CCC4(CC3)OCCCO4)cn(CCCOc3ccccc3)c2c1 1857759853 RSIBLPUNMOAFAD-UHFFFAOYSA-N 450.579 4.848 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)CCC1 2356424479 PPADMZQKLQKZMX-RNEGPYGHSA-N 477.667 4.876 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)C2=CC[C@@H]2[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]4CC[C@]23C)O1 2356476569 HFBKNVWNNDKLOR-IHXLFSCQSA-N 490.725 4.604 0 1 JJAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCC2(CC1)OCCO2 2356536002 DIZAHSRKPFMGQP-KMDXXIMOSA-N 463.659 4.785 0 1 JJAF CCCCCCN1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccc(OC)cc1 61923777 VLPACNRTSSGURT-ZONZVBGPSA-N 492.620 4.573 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151874 DQVGEUDTZIPWGE-TUDQOENJSA-N 471.601 4.910 0 1 JJAF COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)cc1 4757122 LFUFFMQQMFBFQU-ATIYNZHBSA-N 476.504 4.729 0 1 JJAF COc1cc2c(cc1OC)C(=O)N(C(=C(Cl)Cl)c1c(C(C)=O)ccc(OC)c1OC)CC2 13385682 PQERVSMSPVJMKR-UHFFFAOYSA-N 480.344 4.726 0 1 JJAF biogenic O=C(c1ccccc1)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 13915974 WMWJWVVDNQAKMI-LRSLUSHPSA-N 465.336 4.695 0 1 JJAF CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O 13976317 SSRGVHMXPYHYSL-GFCCVEGCSA-N 450.969 4.597 0 1 JJAF CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nnn[nH]3)cc1)CC[C@@H]2CCC 26577505 VAVPHXVLHKKEPH-NZQKXSOJSA-N 457.582 4.959 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)N(CCN)c3cncc(-c4ccc5cnccc5c4)c3)cccc12 38749822 XMFUGSRATNLPRM-UHFFFAOYSA-N 497.624 4.670 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccccc3C(F)(F)F)C2)n1C 58512492 KYPWROFHQUYOCS-QVKFZJNVSA-N 463.529 4.553 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2 73200276 FYLMIGPBKYHVGJ-UHFFFAOYSA-O 472.517 4.641 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC(C)(C)O2 82173162 WQKCDEYNIPDPBR-NOZRDPDXSA-N 494.632 4.905 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C3=O)cc1 95601768 FIVDPSAAROXURL-UHFFFAOYSA-N 475.353 4.899 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCCCC1 95699397 KGEIMYZEFZAFAT-KYTVRQNUSA-N 483.628 4.620 0 1 JJAF C[C@@H]1C[C@@H]2C[C@H]3N[C@H](C[C@H]4C[C@@H](C)C[C@@H]5[C@@H]4CCCN5C=O)CC[C@@H]3[C@H]3C[C@H]2[C@@H](C1)N(C)C3 101195474 GLLIOBCNWZQYCM-JTDWSUOPSA-N 455.731 4.783 0 1 JJAF O=C1O/C(=C/Cn2cnc3ncnc(Cl)c32)C(OCc2ccccc2)=C1OCc1ccccc1 101468416 QKLKATVYNKLUSZ-YBFXNURJSA-N 474.904 4.566 0 1 JJAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C1=CC(C)(C)N([O])C1(C)C 103077294 SBJMMCCDUVFTEN-KTKRTIGZSA-N 481.569 4.975 0 1 JJAF CSc1ncc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)n1Cc1ccccc1 103170138 GEDYOVFUZUAKSJ-HXUWFJFHSA-N 467.982 4.573 0 1 JJAF Cc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(F)(F)F)cc2)cc1 103226515 OPWXVHRRLUSTAN-XMMPIXPASA-N 452.432 4.707 0 1 JJAF CC(=O)c1ccc(F)c(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc32)c1 103252928 YVZWUPVISYJCNF-UHFFFAOYSA-N 462.408 4.970 0 1 JJAF CCOC(=O)C1=C(C)NC(S/C(=C\c2ccc(OC)cc2)C(=O)OCC)=N[C@H]1c1ccccc1 103275777 KZCLZTHWXHXZDO-ODFZLOHPSA-N 480.586 4.870 0 1 JJAF CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@H](O)c1ccccc1 169717612 QOTRFGXMHVOOGJ-UNCTUWKVSA-N 492.660 4.518 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)CC1Cc2ccccc2C1 206934965 NWGDOZPXQFUUBF-DEOSSOPVSA-N 482.989 4.539 0 1 JJAF COc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1F 207225432 DEDZRZXSRZHUAQ-HNNXBMFYSA-N 463.431 4.502 0 1 JJAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 586953762 ROZVWQWCWWXEPI-UHFFFAOYSA-N 473.418 4.554 0 1 JJAF CCOc1ccccc1[C@@](N)(c1nc2c(Br)cnc(Br)c2[nH]1)C(F)(F)F 587091978 KCCZCHIQSBTROP-OAHLLOKOSA-N 494.109 4.646 0 1 JJAF CC(C)(C)OC(=O)NC1(c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CCC(O)CC1 587237749 VTUCONDBKMEWQL-UHFFFAOYSA-N 478.309 4.999 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(F)cc(Br)cc32)[C@@H]1c1ccc(F)cc1 587334290 LZNFBMCMCJETHH-GCJKJVERSA-N 472.241 4.639 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2c(ccc3c2CCC[C@]3(C)CO)-c2occ(C)c21 587413975 UVABQVDGHQOBSY-VSGBNLITSA-N 457.526 4.789 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)c(=O)n(Cc4c(F)cccc4Cl)c1)[C@@H](C2)C3=O 587424981 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CCOC(=O)CCCC[C@@]1(C2CCCC2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640441 OWUUZRUJEAPTIQ-UGKGYDQZSA-N 457.489 4.693 0 1 JJAF O=C1CCC[C@]2(c3cccnc31)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963020770 QSEKZBRUQSUXJW-DFHRPNOPSA-N 499.954 4.978 0 1 JJAF CCOC(=O)[C@@]1(c2cc(C)c(C)cc2C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184298 OQVCNGNCAYMVAR-KNQAVFIVSA-N 469.887 4.690 0 1 JJAF CCOc1ccc2[nH]c(=O)c([C@H]3c4c(C)cccc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)cc2c1 963841299 KZBMCWAPWDJTRJ-CLOONOSVSA-N 492.572 4.961 0 1 JJAF COc1ncc(C)cc1[C@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963928828 OYJGCFIAOUZLCU-VWLOTQADSA-N 478.984 4.804 0 1 JJAF CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1 1772640021 KPARYTFQTPTQQY-UHFFFAOYSA-N 480.874 4.522 0 1 JJAF COc1ccc(-c2cc(-c3ccc(O)cc3)nc(Nc3ccc(OCCN4CCOCC4)cc3)n2)cc1 1857756820 GJUDBKFGWHZNDH-UHFFFAOYSA-N 498.583 4.979 0 1 JJAF CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)Nc1ccccc1 2356493212 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ANWBJWPLDFSARH-UKILVPOCSA-N 464.587 4.996 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)C1 4296252 VNCMBXOHYDTJOH-BUKVSMQUSA-N 487.959 4.697 0 1 JJAF CC(C)C[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O 4806251 LQNDTMZXYCNVNE-SANMLTNESA-N 470.573 4.749 0 1 JJAF COC(=O)c1cc(CNC(=O)c2ccc3ncccc3c2)cc(NC(=O)c2ccccc2Cl)c1 12078430 AGCPQEGNEGYWMB-UHFFFAOYSA-N 473.916 4.857 0 1 JJAF C[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 13809502 OQEKDSGMUGBCGP-KEHKFPQLSA-N 471.344 4.788 0 1 JJAF CCNC(=O)n1ccc(Cn2c(C(=O)CC)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)n1 13979477 HBKNYCNRLQRBEQ-UHFFFAOYSA-N 462.937 4.737 0 1 JJAF COc1ccccc1CNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 15959347 GMKZCYMRWMWOBR-MZNJEOGPSA-N 494.551 4.561 0 1 JJAF biogenic CC(C)N(C)CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28343933 VXCCXGIHQRKNMQ-RUZDIDTESA-N 481.637 4.556 0 1 JJAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@](CO)(CCCCNCc1ccccn1)[C@@H]2O 40538182 CNZKIKHSVUYNCS-IMBLYGSISA-N 464.650 4.553 0 1 JJAF in-vivo FC(F)(F)c1cccc(N2CCN(CCc3cc(Br)c4nc[nH]c4c3)CC2)c1 45496341 GQNHHRRYMYSEDV-UHFFFAOYSA-N 453.306 4.709 0 1 JJAF COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1 71341278 UTEITPSYNTYGQL-UHFFFAOYSA-N 469.629 4.963 0 1 JJAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82065977 CSHWMNPKXPPXJZ-ROUUACIJSA-N 479.581 4.784 0 1 JJAF COc1ccc(CNc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc3cc(OC)c(OC)cc23)cc1 82136598 QGQIULSPSJXZRL-OAQYLSRUSA-N 494.592 4.578 0 1 JJAF CCCCc1ccc(-c2csc(N3CCC[C@H]3C(=O)NC3CCN(C(=O)OCC)CC3)n2)cc1 82193121 CYKUZFBWNSTCAX-QHCPKHFHSA-N 484.666 4.859 0 1 JJAF COc1cc(OC)cc(N2CCN(C(=O)c3onc(C)c3-c3ccc(-c4ccco4)cc3)CC2)c1 103291288 AMNVDFKBYOBXAV-UHFFFAOYSA-N 473.529 4.890 0 1 JJAF C[C@@H](CCc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1 148756636 ZECQOPFVRSEFGC-QFVHRSDDSA-N 477.573 4.801 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CCO)C[C@](C)(O)[C@H]3O)[C@@H]2C)CC=C1C 169314391 FZJORBOXOJRXSQ-GKJPRJOJSA-N 474.682 4.729 0 1 JJAF Cc1ccc(-n2nc(C3CCN(C4CCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204773926 PHWPXXAISWPGBW-UHFFFAOYSA-N 469.593 4.598 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](O)[C@H](C)c4ccc(C)cc4)[nH]c3c2)cc1 586887224 IHWYAVNENWCASM-MWTRTKDXSA-N 451.548 4.518 0 1 JJAF O=S(=O)(c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)C(F)(F)F 586985842 SLCHRIWHZMHJRC-QGZVFWFLSA-N 488.329 4.804 0 1 JJAF COc1cc(OC)c2nc(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)[nH]c2c1 587130716 PFNVEFNQUUXVQP-UHFFFAOYSA-N 451.433 4.797 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587149793 KYVFQBRROVOHOZ-QHCPKHFHSA-N 452.555 4.934 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587170045 MUEWAVWOGQNBDR-HNNXBMFYSA-N 495.761 4.581 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587185091 WYTVCGHOYGQNDE-UHFFFAOYSA-N 489.766 4.518 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)[C@@H]1c1ccc(F)cc1 587370801 BHQPDZYLZWPZFY-FYYLOGMGSA-N 458.894 4.617 0 1 JJAF COC(=O)C1(c2cccc(Br)c2)CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587371986 NHECTLAGOZTXTM-UHFFFAOYSA-N 458.352 4.729 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(c2ccc(O)cc2)=COc2cc(O)c(OC)c(O)c21 587486646 MFGWIEWWECBBDO-HHHXNRCGSA-N 476.481 4.764 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587516577 YIZQRZVRGVJZOL-HSZRJFAPSA-N 455.514 4.999 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540095 KISNEXXXYYKHHZ-URXFXBBRSA-N 483.314 4.965 0 1 JJAF C[C@@]1(c2ccc(O)c(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569049 JVXXDUZNKDMIKH-RXVVDRJESA-N 474.250 4.579 0 1 JJAF Cc1nn([C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1Br 587653772 KVZVBLXTYKPPET-CYBMUJFWSA-N 487.304 4.819 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C[C@@H](C)O)c(=O)c3ccccc23)c(O)c1 587663143 WCODPSCHXXMDDP-GOSISDBHSA-N 451.567 4.587 0 1 JJAF COC(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587710121 FIDFMPZSSQJKEM-WYRIXSBYSA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3[nH]cc(I)c3c2)N1 587734292 ROIWIKRFIDAQCE-BCTVWOGZSA-N 486.126 4.693 0 1 JJAF COc1cc(CCCC(=O)O)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810341 WOWVXCDUYLGOAD-IPQOISQHSA-N 466.347 4.636 0 1 JJAF Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](Cn2c(=O)n(CC(C)C)c3ccccc32)CC1 653678259 LSFVOPLRJHUUNQ-KESTWPANSA-N 455.002 4.805 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(CCOc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962626168 ICENJRZLSNODPP-BKMJKUGQSA-N 453.535 4.820 0 1 JJAF NCCc1ccc([C@]2(c3ccsc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)s1 963170282 JAVHHDVBYMXTLM-YWZLYKJASA-N 486.968 4.874 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(O)cc2Br)N1 963186634 ULZAMUKFCGUFQY-HUUCEWRRSA-N 450.638 4.515 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3ccc4nsnc4c3)nc(Cl)nc21 963917435 VPPOBVZKGIZXKR-FQEVSTJZSA-N 477.981 4.923 0 1 JJAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)[C@@H](F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772577196 ZINNJNWQBUSWGG-NEWSRXKRSA-N 454.876 4.580 0 1 JJAF COC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]1[C@@H](C)OC2=O 1772590592 OFVSCFDPUUDVQN-TUKOSZORSA-N 459.464 4.913 0 1 JJAF O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1F 1772607084 JJXNQZXUGFGOGJ-CMDGGOBGSA-N 495.514 4.789 0 1 JJAF COc1ccc2c(c1)C(=O)N(c1ccc(-n3ccccc3=O)cc1)CN2C(=O)Cc1ccc(Cl)cc1 1772623474 AVNLRDITXLDLJE-UHFFFAOYSA-N 499.954 4.693 0 1 JJAF CC(C)(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 1772635706 PEKUOSCNOGORMB-FCHUYYIVSA-N 490.629 4.643 0 1 JJAF Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5)ccc4=O)cc3)ccnc21 1857748551 GUSDBVQAQSEOOX-UHFFFAOYSA-N 471.904 4.817 0 1 JJAF CC[C@@H]1O[C@H](C(C)=CCC=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@H](N(C)C)[C@@H]2O)CC=C1C 2356590153 FNEROPUOWZVKNI-BDLNILKHSA-N 487.681 4.754 0 1 JJAF Oc1ccc([C@@H]2Oc3c(O)ccc4c3[C@@H]2c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@H]4O)cc1 2356733594 JCGHGXDDMUTYTL-IKPAXAHWSA-N 470.477 4.659 0 1 JJAF CC[C@H]1CC[C@H](C)N(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 3955236 YLFWSUKCSXTKMW-PMACEKPBSA-N 477.609 4.582 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204935 ZIWDWYZCSQBJRN-NOZRDPDXSA-N 480.586 4.615 0 1 JJAF CCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27195019 FFVBORODRIRJKD-FADNFLOSSA-N 481.054 4.659 0 1 JJAF OC[C@@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 28373535 CEFNIUUIIQIRMU-SQMFLSJESA-N 479.598 4.900 0 1 JJAF O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNC[C@H]3c3ncccn3)cc12 29327971 IMSBLSSUHKSGTN-VWLOTQADSA-N 484.600 4.836 0 1 JJAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2c1nc(CC)n2C 29465222 RJQAXYIODHNWGR-UHFFFAOYSA-N 467.581 4.580 0 1 JJAF COc1ccc(-c2cc(C(=O)NC(C)(C)C(=O)NCCN(C(C)C)C(C)C)c3ccccc3n2)cc1 96913730 ZCTJCVWDJTXTKA-UHFFFAOYSA-N 490.648 4.654 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2ccoc2)c2cccc(-c3nn[nH]n3)c2)cc1 101022331 BXXDMDBGBDJJIR-UIOOFZCWSA-N 494.599 4.838 0 1 JJAF C[C@@H]1CN(Cc2c[nH]nc2-c2ncc(-c3ccccc3)[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115172848 FVAPUTYKOPSGIF-MRXNPFEDSA-N 467.499 4.591 0 1 JJAF COCc1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2 144861466 JZMZGTGLHAKUMG-UHFFFAOYSA-N 498.431 4.799 0 1 JJAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(OC)c(C)c4)cc(C(N)=O)nc3c2)cn1)C(F)(F)F 221601916 BMEFLILWXUTLQN-VWLOTQADSA-N 498.505 4.722 0 1 JJAF COc1ccc(-c2nc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)c(P(=O)(O)O)c1 299861744 ISCHFIDVRONCRI-UHFFFAOYSA-N 483.892 4.962 0 1 JJAF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(C)c5ccccc45)cc3)cc2N)cc1 377807260 PFFQVZKAMHMDAI-UHFFFAOYSA-N 474.568 4.816 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)nc2c1 586931573 YSYKOCTWWUQPCK-UHFFFAOYSA-N 469.950 4.803 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(OC(F)(F)F)c2[nH]1 586934793 DYBSQKKFEOEDPG-HNNXBMFYSA-N 473.542 4.851 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 586997592 UYDFTHGLLHIACM-QGZVFWFLSA-N 499.409 4.889 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc5nc(C)ccc5c4[nH]3)ccc2s1 587033608 KNJUCUXWGJNSKL-UHFFFAOYSA-N 474.542 4.966 0 1 JJAF COc1cc(/C=C\c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc(Cl)c1OCC(C)C 587047189 TUUWDLCZCGETBH-KTKRTIGZSA-N 463.987 4.680 0 1 JJAF COc1cc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2cn1 587110564 AKAQAXFNFSKBKG-UHFFFAOYSA-N 468.357 4.881 0 1 JJAF Nc1cc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2cc1N 587121167 VVSYNAUROUZOFZ-UHFFFAOYSA-N 488.271 4.885 0 1 JJAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)c(F)c(F)c4[nH]2)cn3C2CC2)C1 587173643 ZIHNFOSDIDYBEG-GFCCVEGCSA-N 485.485 4.754 0 1 JJAF COc1nc(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587509039 WYDZLHQLWPUTJX-OAQYLSRUSA-N 463.315 4.763 0 1 JJAF Cc1cc2ncc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2cc1Br 587546237 VFGGVRASWMDDBE-UGKGYDQZSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Cl)c(Br)cc12 587549798 YGABKOOVQBCNOH-UWJYYQICSA-N 472.678 4.617 0 1 JJAF Cc1nccn1Cc1nc(-c2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2F)no1 587557370 MXXGDOFVVZJOCI-ZEQKJWHPSA-N 498.470 4.837 0 1 JJAF COc1cccc(I)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572481 VKMZTEGUBRNVQC-GHTZIAJQSA-N 474.250 4.708 0 1 JJAF C[C@@H]1CN(CCOc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C[C@@H](C)O1 587582520 LXJGPKAVGSOQMQ-HQFKMNNBSA-N 475.541 4.583 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592542 AESHLCDSNCKIHS-SVEHJYQDSA-N 482.488 4.925 0 1 JJAF Nc1sc2c(c1[C@]1(c3ccncc3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2 587616553 DOCPNEOBCYPKLS-NVQXNPDNSA-N 456.523 4.825 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587770662 AYUCPCWCURZUPD-WHEQGISXSA-N 497.368 4.939 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(OC(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587789398 CFINFRNUJVZSJP-QKFKETGDSA-N 478.358 4.551 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1c(Br)c(C)nn1C 587854765 GUMQJMMJXUZFKO-UHFFFAOYSA-N 458.143 4.749 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1C=C[C@]2(C1)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961754047 ZOOSOSFZPYXLSX-DWXRJYCRSA-N 455.599 4.886 0 1 JJAF Cc1ccc([C@]2(c3ccccc3C(=O)O)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)s1 962637554 MLTOAHFUKXTWAI-ZHRRBRCNSA-N 477.460 4.544 0 1 JJAF Cc1ccnc([C@]2(c3ccc(F)c(F)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962664616 KADCYENIEFTIKC-SXOMAYOGSA-N 459.496 4.607 0 1 JJAF CNc1nc(N)c([C@]2(c3ccccc3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)s1 962955383 KRBXRWSJIWXOEB-HSZRJFAPSA-N 474.552 4.729 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2nc(C(F)(F)F)cs2)N1C(=O)c1ccccc1 963416239 NVZRUUXAONKGNM-QFBILLFUSA-N 471.460 4.884 0 1 JJAF O=c1oc2ccccc2c(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1CO 1772585116 YTCZSBWUAHGPCN-VWLOTQADSA-N 460.961 4.850 0 1 JJAF CC(C)(C)ONc1nc(-c2cccc(C(F)(F)F)n2)nc(=Nc2ccnc(C(F)(F)F)c2)[nH]1 1857556374 NBWCZHZMPHWJIO-UHFFFAOYSA-N 473.381 4.674 0 1 JJAF CC(C)[C@@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCC(O)(C(F)(F)F)CC1 1857638868 NODZEZGARHWOIC-LJQANCHMSA-N 460.968 4.682 0 1 JJAF COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccccn3)C[C@@H]2C(C)C)c1 2356414185 HKZDKMCNLKVWCR-STWLZBDKSA-N 464.610 4.773 0 1 JJAF CC(C)=CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@H]3C(=O)C[C@H]2C1(C)C 2356528576 ZUDBXDCWBRLISQ-CBWIZZJCSA-N 487.681 4.973 0 1 JJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCC(CO)CC4)C=C3C)o2)cc1 2356756410 CICRAVSSLVAPNV-JBRSBNLGSA-N 453.627 4.847 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 768642 WRGHXCBLWWIKAP-XODKDNOYSA-N 451.325 4.644 0 1 JJAF O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2714033 CAGIBRDRGDKSEV-UHFFFAOYSA-N 471.510 4.578 0 1 JJAF Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)c1 26771997 CPCDSVCYIOXGFB-ATIYNZHBSA-N 465.509 4.730 0 1 JJAF biogenic Cc1cc(C)cc(Sc2c(Cn3cccc3)c(C)[nH]c(=O)c2I)c1 34208469 OUFBBYPQIVUKMT-UHFFFAOYSA-N 450.345 4.906 0 1 JJAF CCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 36176329 WELAFDZBRULMPT-UHFFFAOYSA-N 459.637 4.854 0 1 JJAF COc1cccc(C2=NCc3nnc([C@@H](CN(C)C)c4ccccc4)n3-c3ccc(Cl)cc32)c1 40639624 UYQLOBWLZJZBNP-QHCPKHFHSA-N 471.992 4.974 0 1 JJAF CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccncc2)cn1 64513454 ZHNSQRSEMQWUGI-SBAWEHAKSA-N 475.589 4.885 0 1 JJAF CCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1 72105230 HCGQCONLMOZSLC-UHFFFAOYSA-N 486.447 4.602 0 1 JJAF Oc1cccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCc2ccccn2)c1 82179806 XWNLAMSBTLVMKX-UHFFFAOYSA-N 450.546 4.881 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccc(F)cc1)[C@H](C)CO2 95686984 OQXAWXFTCVHZEP-UNVFRBQDSA-N 499.627 4.571 0 1 JJAF O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873339 BIKAXBOQSLKUBU-GMQQYTKMSA-N 462.540 4.697 0 1 JJAF O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc2c(c1)OCO2 96170096 BIUBQPUFIHTSAU-UHFFFAOYSA-N 499.910 4.958 0 1 JJAF COc1cc(NC(=O)c2cccc(-n3cc(Nc4nc5ccccc5[nH]4)cn3)c2)cc(OC)c1OC 96906408 NKUPFLDSPIUZQN-UHFFFAOYSA-N 484.516 4.770 0 1 JJAF O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2cc(Br)ccc2oc1=O 103276751 KMWCKFRGWGNUNX-UHFFFAOYSA-N 469.379 4.588 0 1 JJAF C=CC(=O)Nc1cc2c(Nc3ccc(F)c(F)c3F)ncnc2cc1OCC1CCN(C(C)=O)CC1 137864244 CANUXFBJESAWLP-UHFFFAOYSA-N 499.493 4.553 0 1 JJAF O=C1CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(OC(F)(F)F)ccc43)cc2N1 143418016 WQOFLNWJVRDKFK-QGZVFWFLSA-N 485.409 4.793 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccc(O)c1 148697858 HCMJCMYVOXIEMD-SFHVURJKSA-N 461.002 4.617 0 1 JJAF COCc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2coc(C)n2)cc1 169696040 FVJSDMZRKNWBMA-LOSJGSFVSA-N 460.530 4.685 0 1 JJAF C[C@H](NC(=O)C1(C)CC1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709643 SECRDGKRGYGXOJ-FXAWDEMLSA-N 488.554 4.701 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCCC1)CC2 202734360 LSLNVDDIXDWUPB-RRPNLBNLSA-N 454.680 4.686 0 1 JJAF C[C@H]([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)O 255273138 VJZLXWOKCKPDRO-QJZFJMQFSA-N 490.725 4.650 0 1 JJAF COc1ccc(OC)c([C@@H]2/C(=C(\O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(C)=Nc3nnnn32)c1 299875817 DNGPVTLFJMVZTI-YYTMSOBBSA-N 455.559 4.633 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299882617 QBHKHJBRTZULAS-JFFXSJSQSA-N 453.341 4.748 0 1 JJAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 586952750 KUTMIOCXUQCNCK-KRWDZBQOSA-N 499.420 4.722 0 1 JJAF O=S(=O)(c1ncccc1-c1nc2cc(Br)c(C(F)(F)F)cc2[nH]1)C(F)(F)F 587126904 HYTNMEMJXSPPRD-UHFFFAOYSA-N 474.180 4.700 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(Cl)cc(I)c3)nc-2[nH]1 587182984 SRLLYOJBUHDWPD-UHFFFAOYSA-N 477.693 4.547 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587332408 GEUKJGNURRCLER-RPLLCQBOSA-N 477.488 4.854 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@](F)([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587339279 YLARTRQWQFQJLT-DCEDVJGZSA-N 459.489 4.998 0 1 JJAF C[C@]1(c2cc(CN3CCOCC3)cs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587373822 JIPCBRZBSFJLGB-ILBGXUMGSA-N 453.535 4.699 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(C13CC4CC(CC(C4)C1)C3)CC2=O 587483348 QDRWZHMEDKKCSO-QOLUMXLDSA-N 454.563 4.787 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1OCCCO 587538233 DMENGYZKMGOCNX-OFNKIYASSA-N 471.303 4.619 0 1 JJAF Cc1cc(I)cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1N 587571944 SINBVLJXMKNHCR-XMSQKQJNSA-N 487.293 4.764 0 1 JJAF O=C(O)c1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587605931 BWHGCNOGTBFVIM-FIPFOOKPSA-N 464.429 4.540 0 1 JJAF COc1cc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587675831 DDKIIWCRHAUDOL-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF Cc1cc(I)cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1N 587738064 JTNVSJAYYYFFPL-XTZNXHDOSA-N 489.170 4.881 0 1 JJAF COC(=O)CCc1c(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccn12 587765715 DTXNMNMQXXAPKK-ZLOXQWCVSA-N 459.359 4.879 0 1 JJAF CCOC(=O)C[C@]1(c2ccccc2OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587800307 FJGFBISSLFIYGS-JLCFBVMHSA-N 450.348 4.718 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(C)nc(C)c1I 587862333 KJIAGOVGCKVRPJ-UHFFFAOYSA-N 474.224 4.578 0 1 JJAF CC(C)(C)c1cc(C(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)[nH]n1 618018359 ZJWYGGYRIYDTNZ-UHFFFAOYSA-N 466.626 4.703 0 1 JJAF C=CS(=O)(=O)N1C[C@H](C2CCCCC2)C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 621478489 VNGBOBMOGCZAPI-IAGOWNOFSA-N 460.518 4.515 0 1 JJAF Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4COC(=O)N4)cc3Cl)s2)cc(NC(C)C)n1 653753964 AXIQPQOUWQZQMI-ZDUSSCGKSA-N 477.949 4.676 0 1 JJAF COc1ccc(Cn2c(C(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc3sccc32)cc1 653779630 FNNOWUOKDGGZET-UHFFFAOYSA-N 487.625 4.928 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@@]2(N1)C(Br)=COc1cc(Cl)ccc12)C(F)(F)F 962719350 XTIDPSKFBVSOLR-KDOFPFPSSA-N 458.661 4.858 0 1 JJAF O=C1CCC[C@@]2(c3cccnc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963021559 QSEKZBRUQSUXJW-RBISFHTESA-N 499.954 4.978 0 1 JJAF CN1C(=O)C[C@H]2CN[C@](CCC3OCCCO3)(c3cccc(Cl)c3Cl)c3cccc1c32 963023630 KDQSRYRTLWHZPG-OWJWWREXSA-N 461.389 4.834 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@]2(C1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963224456 CJFSSOGIMIAGDH-ATEJDMMGSA-N 491.563 4.593 0 1 JJAF Cc1cccc2c1[C@]1(CCOC[C@@H]1OCc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905665 ZLFLUYHWURADTD-AWVRMFGXSA-N 481.589 4.833 0 1 JJAF COC(=O)[C@@]12OC(=O)C(CC=C(C)C)(CC=C(C)C)[C@@H]1C(=O)c1c(O)cc3c(c1O2)C=CC(C)(C)O3 1857555648 DZNDENXDVSMWHP-FIPFOOKPSA-N 496.556 4.893 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(F)c(F)c2)nc2sccn12 1857572976 XHKNVDWUIHMHMR-UHFFFAOYSA-N 487.528 4.702 0 1 JJAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H]2CCOC2=O)CC1 1857762899 GDQTYFYNHJDRBD-ROKPMTFOSA-N 483.572 4.862 0 1 JJAF O=C1OC[C@H](Cc2cccc(C(F)(F)F)c2)[C@H]1Cc1ccc(I)cc1 1911580860 MMRSBXGCTYJBDI-WMLDXEAASA-N 460.233 4.884 0 1 JJAF CCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCN 2356484348 QULMFYLWLOKODU-QFIPXVFZSA-N 475.563 4.572 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC=C(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356533633 MVIPGYRWGVEDHK-QBTGUUFSSA-N 475.651 4.796 0 1 JJAF COc1c(C)c(OC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c(CO)c2c1C(=O)O[C@@H]2OC 2356812323 BTLCBTSWQKNQJY-JJTQSKJDSA-N 476.610 4.684 0 1 JJAF O=C(c1c(Cl)nc2sccn12)N(C(=O)c1c(Cl)nc2sccn12)c1ccc(Cl)cn1 3183435 QIKABAMNVDMLJH-UHFFFAOYSA-N 497.776 4.947 0 3 JJAF COc1cccc(C=NNc2nnc(NN=Cc3cccc(OC)c3OC)c3ccccc23)c1OC 17418771 YFJUIJDONAIVMR-UHFFFAOYSA-N 486.532 4.556 0 3 JJAF COC(=O)[C@]12C=CCN1[C@H](c1ccccc1)c1c(c3ccccc3n1S(=O)(=O)c1ccc(C)cc1)C2 96018527 UJBDIJPNSNSHHH-GGXMVOPNSA-N 498.604 4.616 0 3 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC1(CCCCC1)O2 763172 SWALQJYKLAHHKS-WMZHIEFXSA-N 466.553 4.773 0 1 JJAF O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789668 LBJSDOVEELWJKU-LOSJGSFVSA-N 493.623 4.583 0 1 JJAF CC[C@H]1CCCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 4048694 PBWKKRDZVCAQSM-IBGZPJMESA-N 498.027 4.990 0 1 JJAF COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)C2=O 22927639 SZHPVHIWUUOQFZ-MHZLTWQESA-N 484.640 4.864 0 1 JJAF CCc1ccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 28714037 FOTRSYCXSLZFHY-UHFFFAOYSA-N 494.083 4.690 0 1 JJAF CCCCn1c(=O)c2ccc(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051190 BNYWWXJJGSMGLA-UHFFFAOYSA-N 459.941 4.547 0 1 JJAF Cc1cccc(NCc2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 29134406 KWZNLEPPNXWZKD-UHFFFAOYSA-N 470.621 4.920 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3c(F)cccc31)CC1CC1)CO2 40943616 RGWFYUYDDNFMLT-SFHVURJKSA-N 453.533 4.514 0 1 JJAF in-vitro CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccccc1)CC(=O)C[C@@H]2c1ccc(-c2ccc(CO)cc2)cc1 45261077 PNXAZELEVIBYQU-IZZNHLLZSA-N 484.548 4.899 0 1 JJAF CN(C)C(=O)c1ccc(NC(=O)[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1 45370397 SVDSEBLMCDOJKU-HSZRJFAPSA-N 472.570 4.646 0 1 JJAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(C(C)(C)C)n1 49068539 WZJYDEUEPVUIQM-UHFFFAOYSA-N 463.542 4.937 0 1 JJAF C[C@@H]1CC[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66123846 BBPUCEWIGIUQLX-VUVCYMEASA-N 477.830 4.647 0 1 JJAF CCCC(=O)N(Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1)[C@@H](Cc1ccccc1)C(=O)O 84616690 JPYRQHSLILCKKZ-DEOSSOPVSA-N 485.540 4.934 0 1 JJAF CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 95573922 NFIJFKQVHKRAJS-UHFFFAOYSA-N 481.387 4.894 0 1 JJAF Cc1cccc(NC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c1 95578751 FGVTXESYHLGRBC-GGBAQWBSSA-N 454.574 4.513 0 1 JJAF CCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)[C@@H]1CCOC1 96172575 AEPDUIFAQHQJHH-QGZVFWFLSA-N 475.611 4.630 0 1 JJAF CCN(CC)C(=O)[C@@H]1Sc2ccccc2-c2c1c1ccccc1n2Cc1cn(CCF)nn1 96909220 YHMFMYJWGYDSAL-XMMPIXPASA-N 463.582 4.933 0 1 JJAF CC(C)(C)C#Cc1cc(N2C(=O)[C@@](C)(CCCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113822225 RVYSYUOMHDXGQU-NBGIEHNGSA-N 461.624 4.687 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 169357465 YLIOEQDFZDYCQQ-KKUQBAQOSA-N 462.569 4.849 0 1 JJAF CN1CCN(CCN2CCC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 195442576 KYYXLVUYEYOQIH-GCFFAKTISA-N 472.721 4.504 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN4CCCC4)c3)cc2)c(CC(C)C)nn1C 199940319 UMNGGVIIACWGNS-UHFFFAOYSA-N 466.651 4.991 0 1 JJAF COc1cc(OC)cc(N(Cc2cccnc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204148974 RBMGDJLZTRNYAX-UHFFFAOYSA-N 452.518 4.781 0 1 JJAF c1cn2cc(-c3ccc(-c4ccc5cc(C6=NCCCN6)oc5c4)cc3)nc2cc1C1=NCCCN1 204894810 ILXAUIPUBCLCOW-UHFFFAOYSA-N 474.568 4.894 0 1 JJAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]cc(CO)c3c2)c(F)c1 224771259 CGIINUPSXZSFEF-UHFFFAOYSA-N 453.539 4.605 0 1 JJAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@H](c3ccc(C)cc3)N(C(C)=O)[C@H](c3ccc(C)cc3)[C@@H]2C)S1 299847707 NTCKTDZKODBTRR-LJQZFRRPSA-N 492.645 4.673 0 1 JJAF COc1cc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2cc1OC 587129305 HXIZRPWUEXCMGI-UHFFFAOYSA-N 493.518 4.897 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(Br)cc(F)cc32)[C@H]1c1ccc(F)cc1 587332823 KBQULCNIWUPZOJ-AVRDEDQJSA-N 472.241 4.639 0 1 JJAF COc1cc2c3c(c1)O[C@@](COc1cccc(C(F)(F)F)c1)(CP(=O)(OC)OC)[C@@H](C2)C3=O 587422676 PTFQXGQJJVXHPK-UWJYYQICSA-N 486.379 4.765 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H]([C@H]1CN(Cc3ccccc3)CCN1C(=O)OC(C)(C)C)CC2=O 587483543 CWRSOQOPRPWOFP-RCZVLFRGSA-N 480.605 4.800 0 1 JJAF CCOC(=O)C[C@]1(C2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587512014 BJAOCXVMXWQMIE-MHZLTWQESA-N 471.594 4.870 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(C4CC4)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[nH]1 587591816 XBISBHCQLREHJW-RLWLMLJZSA-N 471.469 4.714 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CSc3nc4ccccc4[nH]3)c(=O)c3ccccc23)c(O)c1 587669314 HYTGRZUEDSMTDI-UHFFFAOYSA-N 499.596 4.924 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CN[C@@H](C)c3ccccc3)c(=O)c3ccccc23)cc1OCC 587671379 NVPBRNOLPKQBOX-IBGZPJMESA-N 471.557 4.852 0 1 JJAF COc1cc(OC)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587678156 NGLJBMIWRHLIRQ-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF CCn1ncc(C(=O)C[C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587700355 ATSFAFHCLGXCOF-MGNBDDOMSA-N 462.285 4.678 0 1 JJAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587716138 INDVIJRBSZWJTO-YLVJLNSGSA-N 482.243 4.579 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(F)c(F)cc3[nH]2)cc1 587954050 ZLPUJIBMKJOJEW-VXKWHMMOSA-N 494.450 4.666 0 1 JJAF COc1ccccc1[C@]1(CCCCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962918828 AAOSTYDCXGBOCG-CUBQBAPOSA-N 491.540 4.681 0 1 JJAF CCOCCOc1ccc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1Br 963609185 MOBWYNJMZJDQAO-RCDICMHDSA-N 450.373 4.505 0 1 JJAF CCOC(=O)c1cccc([C@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963905075 VFDABRIMBJZFPD-OFNKIYASSA-N 453.535 4.898 0 1 JJAF Cc1cccc(C)c1NC(=O)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1 1857552097 CVNKIBXXJGNXMR-UHFFFAOYSA-N 466.497 4.822 0 1 JJAF COc1cc([C@@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@H]2O)cc(OC)c1O 2356397085 GBRWZUMUFWROIE-SXOMAYOGSA-N 484.545 4.733 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC=C(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356533634 MVIPGYRWGVEDHK-VPJOFFEXSA-N 475.651 4.796 0 1 JJAF COc1ccc([C@@H](c2nnnn2-c2c(C)cccc2C)N2CCN(C/C=C/c3ccccc3)CC2)cc1 34632111 FQYCQBMKUMFSBZ-ISXPZDICSA-N 494.643 4.708 0 3 JJAF Cc1cccc(C)c1-n1nnnc1[C@H](c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1 34643378 SDKAAJQAPPFNAC-GYAQKSNVSA-N 470.646 4.761 0 3 JJAF CCOC(=O)C1=CC[C@H](c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)C1 72134210 AHPBRSVDJPKEIY-HXUWFJFHSA-N 453.482 4.639 0 3 JJAF Nc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 767633 DEQUVAKGRUFSHB-UNMCSNQZSA-N 468.326 4.579 0 1 JJAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 2492886 VYWLUCHTNTXQGK-CAFXQFFASA-N 478.633 4.939 0 1 JJAF Oc1ccc([C@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]4O)cc1 3871637 LHUHHURKGTUZHU-QWMXJGQVSA-N 470.477 4.659 0 1 JJAF biogenic,in-vitro O=C(O)COc1cccc([C@H](CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)c1 13488448 PNPULJCRZWFKKS-QHCPKHFHSA-N 486.490 4.683 0 1 JJAF CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21 13586257 APMPCPAXNMGHPX-UHFFFAOYSA-N 466.578 4.643 0 1 JJAF CC[C@@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)oc2cc(OC)ccc2c1=O 13743235 YAHJXNSCSAPTCC-IBGZPJMESA-N 496.560 4.902 0 1 JJAF Cc1nc2cnccc2n1CC(=O)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12 13776725 GYPDWEMMDNUGPB-UHFFFAOYSA-N 455.493 4.913 0 1 JJAF CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 14976017 DFLMNRNLACOXKM-VWLOTQADSA-N 462.638 4.521 0 1 JJAF COc1ccccc1CN1CC(=O)N2[C@@H](c3cccc(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955417 DSGSFKYGYYRDJM-KCWPFWIISA-N 485.971 4.715 0 1 JJAF biogenic CC(=O)SC[C@H]1CCCCCCCCSC[C@@H](C(=O)OCc2ccccc2)NC1=O 27212137 NWIQQFVLDLHXTP-RTWAWAEBSA-N 451.654 4.588 0 1 JJAF C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1ccnc1)N(C)C 28336366 WMGCLEIKLXKKON-HRFSGMKKSA-N 456.590 4.857 0 1 JJAF COc1ccc([C@H](CNC(=O)Nc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 28520677 LCWVUDNFAQQNKJ-SANMLTNESA-N 450.627 4.817 0 1 JJAF CONC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1 28521536 XEDDBFHCVCMOMM-HKWRFOASSA-N 467.319 4.690 0 1 JJAF COc1cc2c(cc1C(=O)NCCN1CCCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 28822286 JNSQPYRIIJRZRJ-UHFFFAOYSA-N 494.595 4.855 0 1 JJAF Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2ncn(Cc3cccc(F)c3)c(=O)c12 34855246 VYFKDNKFABUFKH-UHFFFAOYSA-N 496.995 4.570 0 1 JJAF CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C[C@@H](NCCN(C)C)c1ccccc1 40566040 YKIFHWKGNMSIJK-OAQYLSRUSA-N 475.477 4.965 0 1 JJAF N[C@@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)(O)O 49071682 DVJSZJXGRALSDM-XMMPIXPASA-N 491.521 4.517 0 1 JJAF N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 53006616 PLIQWXNVJOPJOT-ZEQRLZLVSA-N 450.475 4.856 0 1 JJAF Cc1csc2nc(OCC3CCN(C/C=C/I)CC3)c3cccn3c12 64560506 AVLHCMOYQQLHGG-XVNBXDOJSA-N 467.376 4.897 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82069016 LHOPGMCOWRWRKK-HNNXBMFYSA-N 472.341 4.805 0 1 JJAF COc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3coc(-c4ccc5ccccc5c4)n3)C2)c1OC 82081290 XWTDRXBXDAJTNI-HSZRJFAPSA-N 499.567 4.681 0 1 JJAF CCNc1nc(N2CC[C@H](NC(=O)CCCCC3CCCCC3)C2)nc2cc(OC)c(OC)cc12 82119262 JCGVAMPKIBBDSD-FQEVSTJZSA-N 483.657 4.914 0 1 JJAF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(F)cc3)n2)C1 82140865 RKNCBWCYWQXUIU-QZTJIDSGSA-N 450.533 4.877 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NO[C@@]32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1 95580212 VPTXYIKCPMXAFX-JKLGPDONSA-N 460.509 4.787 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)CCCCN4[C@H]3CO)cc2)cc1 95874881 JUKYTNXJPZJGSM-XQFUHLNNSA-N 490.669 4.584 0 1 JJAF CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]12C 100784294 PXQFFMATXFLUPK-ALJRBHPNSA-N 490.637 4.913 0 1 JJAF endogenous,in-man C[C@H](NS(=O)(=O)C1CC1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1 113774020 JZASNJOSLMESTC-GKVSMKOHSA-N 465.550 4.755 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(Cl)c3)cc2[nH]1 136393618 GXSKKGODXYRCTM-HSZRJFAPSA-N 483.311 4.902 0 1 JJAF CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccc1 146491795 QGAKZTBUUOKCMD-ZSPCPPPXSA-N 487.687 4.821 0 1 JJAF Cc1cc(-c2nc(CN3CCC(C(=O)NCCCN4CCC(C(C)C)CC4)CC3)co2)ccc1F 211296110 AUWFNASAXTXUCY-UHFFFAOYSA-N 484.660 4.875 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261094292 FCWZGWHOUXCXQV-MXVIHJGJSA-N 474.049 4.595 0 1 JJAF CC(=O)NC1CCN(Cc2ccc(CCN(C)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1 473089820 MGORRVRDTUOGIX-UHFFFAOYSA-N 487.619 4.908 0 1 JJAF CCCCc1cc(=O)oc2cc(OCc3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)ccc12 586918617 OZBKZNAKACKIEF-UHFFFAOYSA-N 471.517 4.650 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586945779 LPVMYISYMGRVFN-LBPRGKRZSA-N 473.904 4.668 0 1 JJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)s1 587013785 CFHIJMKVSFVSSQ-AWEZNQCLSA-N 472.592 4.902 0 1 JJAF Cc1cc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061013 HLQHTCDNLFOLDG-UHFFFAOYSA-N 495.008 4.543 0 1 JJAF CC1(C)Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@H]([C@@]2(O)C(=O)Nc3ccccc32)O1 587107723 UNCOMQMPPGRTKQ-GGXMVOPNSA-N 462.505 4.679 0 1 JJAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587118069 NGPWOKDVXAFZJY-UHFFFAOYSA-N 489.401 4.802 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1 587138664 OPGMOQRQPHCWJY-UHFFFAOYSA-N 461.465 4.575 0 1 JJAF CCOC(=O)/C(=C\N(C)C)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331636 BNLPXLCOFVNNIG-DCSGLUAZSA-N 475.516 4.794 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(Br)ccc(F)c32)[C@@H]1c1ccc(F)cc1 587334129 LMSYBIAQPBZOCX-VGOFRKELSA-N 472.241 4.639 0 1 JJAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351518 UXISRPRZONSMAV-AHKZPQOWSA-N 462.473 4.942 0 1 JJAF COc1cc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 587351609 MZWUQXOCPGPKOQ-OZXSUGGESA-N 452.478 4.917 0 1 JJAF COc1ccc([C@@H]2O[C@@H]2[C@@]2(c3c[nH]c4ccccc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587438622 PGCXUOLDEWTTBP-WTEOMTDASA-N 453.494 4.968 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587597277 QNCHUQBWTIYFRC-SHQCIBLASA-N 478.497 4.912 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587705867 ZTSIVRZZLQLZPF-LAJNKCICSA-N 468.750 4.807 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3nc(Cl)c(C=O)s3)CC2)N1 587852712 NDWWLMSVLHVVKM-JTQLQIEISA-N 458.784 4.541 0 1 JJAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)c(Cl)c1 653867732 FIBIYZGAJCJVDT-UHFFFAOYSA-N 455.725 4.875 0 1 JJAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(Cl)c(OC(F)(F)F)c2)N1 962643914 SFTNWQRESPGDFM-IAQYHMDHSA-N 455.738 4.826 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@H](c3ccc(COc4ccc(Br)cc4)o3)c3cccc1c32 963039628 ZEMHIFDLEKTCOZ-FATZIPQQSA-N 453.336 4.764 0 1 JJAF COC(=O)c1cc([C@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c[nH]1 963178264 JLFUIVXASQDZFW-AOMKIAJQSA-N 496.844 4.503 0 1 JJAF CCN(CC)CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772618953 QYXGQPUFMNAOOT-FYWRMAATSA-N 454.578 4.944 0 1 JJAF CC(C)/C=C/C(=O)N1CCN(C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1 1857545716 ATTGJDNTVNTOPY-CRNYBLNKSA-N 482.709 4.809 0 1 JJAF Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(Br)cc3)ccc2S(N)(=O)=O)c1 1857646227 RJFBLQWLTSAUNP-UHFFFAOYSA-N 489.391 4.545 0 1 JJAF O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1F)CCN3C(=O)CC2 1857651475 RAHZYUSXDZLMAQ-UHFFFAOYSA-N 479.527 4.784 0 1 JJAF Cc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)c(C)c1 2911803 PUHHQBAOTQXQHF-UHFFFAOYSA-N 472.618 4.899 0 3 JJAF CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccc(Cl)cc2)=NO1 13660421 DRFRKBFXLIYSKF-RUZDIDTESA-N 470.928 4.635 0 3 JJAF COC(=O)c1ccc(CN2C(=O)[C@]3(OCCC=C[C@H]3C)c3c(Br)cccc32)cc1 36381598 RNWANAAWIQUPGU-IQMFZBJNSA-N 456.336 4.590 0 3 JJAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC 774520 DJMQNDFMKQDSBD-ZWKOTPCHSA-N 486.952 4.721 0 1 JJAF CSc1ncnc2c1ncn2[C@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1 1650310 QHMGUPLFEKMFEK-BHDDXSALSA-N 462.575 4.979 0 1 JJAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc3ccccc23)CCc2ccccc21 3780392 ASWMJVZBNJCXGG-JOCHJYFZSA-N 459.546 4.651 0 1 JJAF COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2CC(C)=O)cc1 3795968 VBQCTFVNGZBNTP-FCHUYYIVSA-N 462.512 4.544 0 1 JJAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN(C)CCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 3985906 KMNLASVDSCDDGU-AARISIMOSA-N 496.629 4.736 0 1 JJAF CC(C)CCc1ccccc1Oc1cccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)c1 13746423 HEKHFQSMOGEBBN-OAQYLSRUSA-N 456.497 4.782 0 1 JJAF 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469.364 4.773 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC[C@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1 116591851 WEBIRRANEBIRAR-CGEPWOFHSA-N 451.655 4.804 0 1 JJAF COc1cccc(CN2C(=O)[C@@]3(N=C2N)c2cc(CCC4CC4)ccc2CC32CCC(OC)CC2)c1 140570275 GWEBCAQAGZDPES-IFVGDZTKSA-N 487.644 4.722 0 1 JJAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccccc1 168914584 OPHBHUMUNHDPAE-DKXQDJALSA-N 468.663 4.728 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2ccccc2N)C1 169702051 GRGVJAOANIDDFC-QFIPXVFZSA-N 486.056 4.980 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](N)(Cc5ccccc5F)C4)cc23)ccn1 200855768 MIWYBGBGEFNZTH-ZBLYBZFDSA-N 457.553 4.685 0 1 JJAF COc1cc(C2CCCC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 221976596 ZHFAQBFVVGHYSV-UHFFFAOYSA-N 483.521 4.585 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4C=C(OC)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 254133652 WJHQHAFOOMOTBJ-CEXXMXTFSA-N 484.589 4.727 0 1 JJAF CCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)C[C@H]2c2ccccc2)cc1 299831805 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JJAF Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](CSCc4ccccc4)C(=O)O)c(C)c3cc2c1C 15953641 MNXHZTOHIHAFKG-JOCHJYFZSA-N 493.581 4.818 0 1 JJAF biogenic O=c1[nH]c2ccccc2n1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26379121 DYLJDEUIZSKBJX-WNCULLNHSA-N 474.555 4.502 0 1 JJAF O=C(O)Cc1ccc(OCC[C@@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1 26402910 HXXLQYNPVZBERR-QHCPKHFHSA-N 451.906 4.730 0 1 JJAF CCc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12 26736176 VRQIPPKZDSCZIS-UHFFFAOYSA-N 487.050 4.876 0 1 JJAF COc1ccc([C@@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27735548 CZUNSFMGZFHOTR-PMACEKPBSA-N 483.417 4.675 0 1 JJAF CCCCOc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 40403318 NRVFMQMYAKRBIA-UHFFFAOYSA-N 469.335 4.785 0 1 JJAF CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1 40424268 FSGKVHCWDKUUMJ-UHFFFAOYSA-N 488.531 4.738 0 1 JJAF Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 45229160 SFMNHNJKEFGTIT-NQIIRXRSSA-N 467.021 4.674 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@@H]1CCCc3ccccc31)C2=O 72138498 WIMQHTSMUXUUAQ-ZFWHIUCFSA-N 487.508 4.913 0 1 JJAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)C(C)(C)C)(c2ccccc2)c2ccccc2)n1 72171915 LEZWTAMVZNGVIY-JOCHJYFZSA-N 462.546 4.501 0 1 JJAF CC(C)(C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2 72318479 MTJXQXWQRBOMIO-QHCPKHFHSA-N 481.536 4.710 0 1 JJAF COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(N)(=O)=O)cc3)c3ccco3)ccc2c1 73330444 OKCIKJAHKKJJKK-VWLOTQADSA-N 478.570 4.834 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(F)cc1 82139670 CNKNVVOSDWVYOI-UHFFFAOYSA-N 458.578 4.543 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82219648 DHUIIGVGEURVBY-PNTFMKQHSA-N 486.678 4.607 0 1 JJAF CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOCC1 95572150 IFYKMCAPVKAGQX-UHFFFAOYSA-N 475.611 4.630 0 1 JJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cnco2)cc1F 95582297 UFINGOPGNSBQOP-UHFFFAOYSA-N 470.866 4.718 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)Nc2ccccc2)CC1 95666650 LNDJSFAOVFHJKP-RUZDIDTESA-N 488.632 4.512 0 1 JJAF O=C(NC1CCCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95875378 LNFZVBUKGLSPHE-PYZMDHGESA-N 459.634 4.734 0 1 JJAF O=S(=O)(Nc1cnc(OC2CCN(c3ccccc3)CC2)c(Cl)c1)c1ccc(F)cc1F 96934775 WLXQSSPVVWZQMC-UHFFFAOYSA-N 479.936 4.862 0 1 JJAF O=c1cc(COc2ccccc2I)c2cc(Br)ccc2o1 103264194 QCMPYQVQPYMZNB-UHFFFAOYSA-N 457.061 4.739 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 118937425 KOYNICXFSFFIPU-RYHZDKHQSA-N 452.591 4.589 0 1 JJAF endogenous,in-man Cc1csc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)c1 143169638 GWGQYCWBAVMCOL-PKTZIBPZSA-N 491.078 4.667 0 1 JJAF CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCSCC4)nc3)cc(-c3ccccn3)c2s1 144668479 BKNATCDEOSCOPG-UHFFFAOYSA-N 492.630 4.671 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695247 QLVFSDDQDUQTQP-BJKOFHAPSA-N 477.582 4.939 0 1 JJAF COc1ccc(COC(=O)[C@H]2C(C)=NC(=O)N[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 169729927 LSXWTUAOGLJACN-IZZNHLLZSA-N 488.540 4.868 0 1 JJAF O=C(c1cccc(F)c1-c1ccncc1)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221055490 VLGRCPQTJVUDMZ-QGTPRVQTSA-N 457.431 4.554 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(CSc3nnc(-c4ccc(C)cc4)n3C)nc2c1 586965584 SGLCFNOVCMYZKB-UHFFFAOYSA-N 486.395 4.898 0 1 JJAF Cc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cc1Cl 586978455 SMDDMAYNEAIEAI-LBPRGKRZSA-N 459.569 4.998 0 1 JJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cccc(I)c3[nH]2)cs1 587019114 GPIZRASJHXRVHP-UHFFFAOYSA-N 456.309 4.562 0 1 JJAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(Br)c(Br)cc2[nH]1 587038874 NELLLXQPNWEGTG-UHFFFAOYSA-N 475.166 4.953 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3c(Cl)c(Br)cnc3[nH]2)cc1 587043636 SANHUCYBJQCDJY-CYBMUJFWSA-N 467.776 4.660 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cncc(Br)c3[nH]2)c1 587050557 YCKXVJUCQYSHAF-SREVYHEPSA-N 462.735 4.764 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@](F)(Cl)C(F)(F)F)[nH]c4c3)cc2)CC1 587090840 ZLSQRFRKUWPTPA-QFIPXVFZSA-N 497.924 4.529 0 1 JJAF COc1cc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2cc1OC 587221100 UVBLYDLMSZMCRH-KRWDZBQOSA-N 469.538 4.670 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 587224503 JGTALTNXUXLPGY-UHFFFAOYSA-N 475.343 4.611 0 1 JJAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337464 PKVXEMAJJBGOCG-NAKRPHOHSA-N 466.468 4.543 0 1 JJAF O=C1c2cc(O)ccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(O)ccc21 587357525 UICUXOAMNMXLDO-LBNVMWSVSA-N 468.436 4.790 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1ccc4c5c(c(=O)oc4c1C)CCCC5)[C@@H](C2)C3=O 587452102 JJINUVNVSWFDBZ-DRNQYWASSA-N 460.526 4.962 0 1 JJAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(I)c1O 587508201 OBZJFXVRAAOLOT-GOSISDBHSA-N 464.299 4.981 0 1 JJAF COC(=O)c1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587539136 HVWHLKGVIVHTGR-NQIIRXRSSA-N 455.260 4.644 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCN(C(=O)OCc1ccccc1)CC21CC1 587585183 COHKQQYPFZIMIS-LXFBAYGMSA-N 471.509 4.915 0 1 JJAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCCN1CCCCC1 587590927 DMEIHMUXZMLFBR-RBJSKKJNSA-N 475.541 4.968 0 1 JJAF CCOC(=O)CCCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587594382 HDNNSZOAJBOGTM-RPLLCQBOSA-N 462.498 4.991 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccccc1)Oc1ccccc12 587615862 HTOYDESPXBYHQU-AQHOXQCLSA-N 450.446 4.952 0 1 JJAF CCCc1cc2c(=O)n([C@@H](C)C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cnc2s1 587660401 CVCDHEBHUAZBPJ-HNNXBMFYSA-N 488.544 4.828 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)cc(Cl)cc12 587678081 BKYPDNOBIUXWOY-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF COC(=O)[C@]1(c2c[nH]c3ccc(Cl)cc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587702220 VXNPICQTFDMXJD-CFMSYZGJSA-N 451.723 4.674 0 1 JJAF COc1cccc(NC(=O)C[C@@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587740149 DBFWZBJUPJMDGH-MYYSRTQBSA-N 484.369 4.798 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587792669 BSHKHCRZPILRMU-WNSKOXEYSA-N 462.359 4.771 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808872 RBBBSTVHJUXHNE-WHEQGISXSA-N 466.347 4.638 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C(C)C)c2ccc(Cc3ccccc3)cc21 653899350 FAAGCYPIDUFAHS-WUFINQPMSA-N 499.655 4.720 0 1 JJAF Cc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675905 XDCOUZZGFQVUQV-GUYVHPJNSA-N 472.585 4.776 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(c3ccccc3-c3cccc(N)c31)N(C(=O)c1ccccc1N)CC2 963159577 QEQSDPUNCZIAJS-SSEXGKCCSA-N 477.564 4.839 0 1 JJAF CSc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(Cl)c1 963234923 RMTNHYABJUOPRU-ZJSXRUAMSA-N 470.978 4.708 0 1 JJAF CCCCCC[C@@]1(C(=O)O)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963779708 WRLXZDWRALQJNG-NDEPHWFRSA-N 492.572 4.703 0 1 JJAF O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cn2c(n1)sc1ccccc12 1772618385 ANKUIJGLZJUTNW-UHFFFAOYSA-N 480.553 4.911 0 1 JJAF Cc1[nH]nc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C 1772629071 YMKDVPXGDHCBRI-UHFFFAOYSA-N 490.612 4.659 0 1 JJAF CC1=C(I)[C@@H](c2ccc(F)cc2Br)N=C(c2nccs2)N1 1772643228 IUWFRCZQIGFZOZ-GFCCVEGCSA-N 478.128 4.802 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4ccccc4)nc3)c(O)cc2Br)C1=O 1857585402 SKDMFOOVTBIVON-UWVJOHFNSA-N 498.358 4.857 0 1 JJAF COc1ccc(C(/C=C/CN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2nccs2)cc1 1857768949 ZFRJQMBQYLAUIX-DOLLRIEOSA-N 478.614 4.848 0 1 JJAF CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3ncsc3n2)c1 1911573855 OTLSBLDGNIOYNJ-UHFFFAOYSA-N 485.573 4.790 0 1 JJAF COc1cc([C@H]2COc3cc4c(cc3[C@@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)cc(OC)c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c2ccccc2)c2cc(-n3cc(-c4ccccc4)nn3)ccc21 203470380 LAHBUBNBUNHMPP-JDXGNMNLSA-N 491.595 4.778 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)c1 767474 REPFKBQVWMBAFB-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788497 HCSGRPYEQGZEHO-GCJKJVERSA-N 487.383 4.745 0 1 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296439 QBHKHJBRTZULAS-IQXLRZELSA-N 453.341 4.748 0 1 JJAF C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 27650362 YXFLQXXMKGQVQR-ZFJSRUIDSA-N 452.595 4.509 0 1 JJAF O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2s1 29128347 OLKRCBQQZNRJDF-FQEVSTJZSA-N 462.600 4.809 0 1 JJAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@H]3[C@H]4[C@@H](C[C@]3(C)CC[C@]21C)OC(=O)[C@@]4(O)CO 44306888 BCMTVQGVYZXGEF-ADOGLHKLSA-N 486.693 4.916 0 1 JJAF CC(C)(C)NC(=O)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72110173 UBOJZLRKEYASPJ-GOTSBHOMSA-N 481.552 4.769 0 1 JJAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1oc2ccccc2c1C 82158385 DNGLANSVNJWQST-UHFFFAOYSA-N 463.490 4.933 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2C[C@@H]2CCCO2)cc1 82222761 XUPFJJQONCKRBU-GCJKJVERSA-N 471.561 4.675 0 1 JJAF Cc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)N[C@H]4C[C@@H]4c4ccccc4)cc3)c2c1 84596587 BRLUURQATURHMW-RDGATRHJSA-N 451.574 4.902 0 1 JJAF C[C@H](NC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl 84688792 YXLSVZWTQLJCDU-JTQLQIEISA-N 459.308 4.762 0 1 JJAF CCCN[C@H](c1ccccc1)[C@H](CO)CCCn1cnc2c(NCc3ccccc3)ncnc21 84709430 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4.758 0 1 JJAF COCCCN1CCc2ccc(OC)cc2[C@]1(c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)O)C1 961316322 BYXFPZDVBAYVHG-DYRZZGSRSA-N 457.998 4.988 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1c(C)c3cc4c5c(c3oc1=O)CCCN5CCC4)N(C)[C@@H](C)C2 962572694 QDEXICNBWRIPOL-YHAMSUFESA-N 474.601 4.783 0 1 JJAF O=C(C[C@@]1(C(F)(F)Cl)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1ccccc1 962713468 UUCMDLXFRWKCGX-MAUKXSAKSA-N 465.777 4.743 0 1 JJAF O=C(O)c1cc([C@]2(c3cccc(Br)c3)c3ccc(F)cc3C[C@H]3CCCN32)c[nH]1 963111470 OCKLMPDRDRVGEJ-AUSIDOKSSA-N 455.327 4.927 0 1 JJAF CCOC(=O)c1ccccc1[C@]1(c2ccccc2Br)NCCc2ccc(O)cc21 963353092 POXKWOCKQYXGPJ-XMMPIXPASA-N 452.348 4.769 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1ccncc1)C3 1772632696 AKVMNLTVJKDWHZ-NRFANRHFSA-N 496.636 4.753 0 1 JJAF CC(=O)c1ccc(NC(=O)[C@@H](C(C)C)N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1772651278 XCPKKITWYSRECB-RUZDIDTESA-N 492.597 4.692 0 1 JJAF CCOc1ccc(Cl)cc1NC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(CC)CC 1857587433 HMLRUAWKZYOGKG-VQTJNVASSA-N 450.988 4.545 0 1 JJAF COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC 1857588838 SRRBAUZQZOASOY-UHFFFAOYSA-N 461.440 4.565 0 1 JJAF COC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@@H]23)C1(C)C 2356528071 OZLKVJCYFWCBOI-UXZMIOFFSA-N 467.562 4.528 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)c4cccnc4)C=C3C)[nH]c2c1 2356706321 BQOTZPJQHDUDSE-BDTNDASRSA-N 460.578 4.572 0 1 JJAF CCCCOC[C@@H]1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(F)cc3)cccc2O1 72141608 SICOTRXVTVFYQS-FQEVSTJZSA-N 451.560 4.987 0 3 JJAF COc1ccccc1[C@@H]1CN2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2130429 IJKXVQJNAALZFN-PZGXJGMVSA-N 483.543 4.547 0 1 JJAF biogenic CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2131882 RXFCATMVFZECIQ-KCWXNJEJSA-N 489.616 4.653 0 1 JJAF biogenic CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2nc(C)sc2c1 8604646 WBNCXJOGOFDXHQ-UHFFFAOYSA-N 479.627 4.997 0 1 JJAF COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@]24C)O3)cc1 13372727 XKDGQMPLQPRTCS-HHPVDLARSA-N 452.547 4.546 0 1 JJAF in-vitro CC[C@H](c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)oc2ccccc2c1=O 13743247 NWHRJTJLEVCKHR-GOSISDBHSA-N 453.498 4.847 0 1 JJAF CCCCOCCCN1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16032643 ZEFAXXHMHQYPCU-IZZNHLLZSA-N 473.617 4.644 0 1 JJAF biogenic Cc1nnc(N2CCC[C@H](C(=O)N3CCC(C)CC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12 20564658 QBKSTOQYDMCYOV-IBGZPJMESA-N 467.017 4.561 0 1 JJAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)c1 26772054 BRYJNWWAKNYAJH-LEAFIULHSA-N 469.585 4.752 0 1 JJAF biogenic CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1 28760516 LKRRFASIUJMGTQ-UHFFFAOYSA-N 497.979 4.902 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@H](c1ccccc1Cl)[C@H]1C=CCCC1 28818747 AUYZLYFQFBCESA-LVXARBLLSA-N 466.025 4.915 0 1 JJAF CCNC(=O)c1cc2c(-c3cc(OCCN(CC)CC)c(Cl)cc3Cl)nc(N)nc2s1 37246111 KQRDVNUCOWRFLN-UHFFFAOYSA-N 482.437 4.718 0 1 JJAF in-vitro CC[C@@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1 66073889 DNPRHSLKGYTIJX-DFICYWPVSA-N 495.630 4.954 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccc(C(F)(F)F)cc2)nc2sccn12 72107989 OFJVLPBPVFIXLU-UHFFFAOYSA-N 491.491 4.662 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199586 JCCMILWSNFDAND-LHJALYHRSA-N 478.633 4.805 0 1 JJAF O=C(Cc1cnc[nH]1)N[C@@H](CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 84616356 RVSXETPIEKDALH-SANMLTNESA-N 468.557 4.891 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873353 GPFODQBHIQYTPG-REUBFRLUSA-N 471.601 4.819 0 1 JJAF CC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 96900551 PHXXRSIAIXSBNM-NSOVKSMOSA-N 493.607 4.828 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 101008136 UDAWXCPADPCVBL-DRLORSAXSA-N 476.598 4.907 0 1 JJAF C[C@@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccco1 101091560 RCCCQSSXDBNDGQ-LEOXJPRUSA-N 451.272 4.817 0 1 JJAF Cc1cccc(C)c1S(=O)(=O)c1ccccc1Cc1c(-c2ccccc2)nn(CC(=O)O)c1C 103237945 CLNKLFYIWOKQSC-UHFFFAOYSA-N 474.582 4.984 0 1 JJAF CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1 114034722 WQROLGMDUBSBOR-UHFFFAOYSA-N 492.942 4.546 0 1 JJAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C(=O)O 138565981 KUYWDBVHKFAEJK-PFFCYTMESA-N 462.671 4.641 0 1 JJAF CC(C)CCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 147038531 JFZKGMUVUKSFES-QGZVFWFLSA-N 493.645 4.735 0 1 JJAF CC(C)(C)[C@@]1(C)OCO[C@]23CC[C@@]4(C[C@H]12)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@H]3O5 148828646 OWNPADNXDQCYAS-IHFGGWKQSA-N 465.634 4.779 0 1 JJAF COc1ccc2[nH]c(-c3ccc(-n4nc5c(c4C)N(C)S(=O)(=O)c4ccccc4-5)cc3)nc2c1 169307437 AWSXQDQGHHBFOB-UHFFFAOYSA-N 471.542 4.538 0 1 JJAF O[C@H](c1ccccc1)[C@@H](c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 169330035 QCGVQLMMJMSKAD-CLJLJLNGSA-N 450.966 4.661 0 1 JJAF C[C@@H]1CCCN1CCOc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 195085305 KHZONJYOJMWNJP-OETAKHSWSA-N 495.110 4.737 0 1 JJAF CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl 199945443 JOAOLNUHUPTOJL-UHFFFAOYSA-N 487.497 4.881 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccnc(C)n3)ccc12 206101743 VXJHSKRIGLMPJJ-UHFFFAOYSA-N 474.464 4.828 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccc(F)cn3)n1C2 226088963 KAXAHUBBXCYPAA-BLLLJJGKSA-N 465.838 4.901 0 1 JJAF C[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)CC[C@H]1O 255225671 LDZRENBZALBYIS-DFZGXRPCSA-N 488.665 4.515 0 1 JJAF CO[C@]1([C@@H]2CSC(=O)N2CCCO)C[C@H]2C[C@@H](CC[C@H](C)C=CC=CCCC(C)=CC(=O)O2)O1 299806757 QPKYYCTVGHYDPU-SFEJOVGFSA-N 493.666 4.609 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(C)c4)[C@@H](C2)N(C)CC[C@]315 473162880 WHNASSKNNOILQR-PFULOUQLSA-N 475.629 4.665 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cncc(Br)c3[nH]2)ccc1Cl 586963014 DJHVJDLWMFBICI-UHFFFAOYSA-N 477.775 4.505 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C[C@@H](C)O1 586969283 VNCCAOHDTWOORS-BETUJISGSA-N 485.516 4.734 0 1 JJAF C[C@]1(c2nc3cc(Br)c(Br)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172725 LYPPIGHAEIGAGQ-QGZVFWFLSA-N 454.093 4.855 0 1 JJAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349950 WKIRYYLKVKSKFB-IGKIAQTJSA-N 475.472 4.839 0 1 JJAF CCOC(=O)C[C@@]1(Cc2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544597 FOAQOTGQZFFWAD-WIOPSUGQSA-N 452.890 4.942 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583590 UAMSCFVLRGTEJX-LSYYVWMOSA-N 473.525 4.732 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CC1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593554 KHHHWRKKCSZEOB-HKYNJHMXSA-N 451.519 4.760 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F 587726620 YKLBUXBLNCNBLX-QKVFXAPYSA-N 454.311 4.769 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F 587726621 YKLBUXBLNCNBLX-XUSGNXJCSA-N 454.311 4.769 0 1 JJAF COc1ccc(I)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587738227 LPQAVWJRHIFVDT-XYZCENFISA-N 476.127 4.825 0 1 JJAF Cc1nc(SC[C@@]2(c3ccc4c(c3)CCCC4)N[C@H](C(=O)O)Cc3cccc(F)c32)[nH]c1C 962926658 YNWHMIXZOYHPCL-NVQXNPDNSA-N 465.594 4.679 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCC(=O)O)c1cccc2ccccc12 963132414 BHNJKSTYYDCVKQ-KBMIEXCESA-N 482.558 4.651 0 1 JJAF CCCCNc1nc(C)c([C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)s1 963149230 SUASBYGCBBLNPG-SPLOXXLWSA-N 466.629 4.630 0 1 JJAF Cc1ccc([C@@]2(c3ncco3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)c1 963190017 GBYCTVXHYMPTBW-IIBYNOLFSA-N 450.844 4.854 0 1 JJAF CCOC(=O)[C@H](c1ccccc1)[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192897 PPGVPLVQWZUXQY-BBTUJRGHSA-N 455.860 4.520 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]21CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@@H]3CC[C@@]21C 963270178 NULKOPFTCLSFEO-QFHMVCQVSA-N 472.069 4.986 0 1 JJAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(OC)cc4)nc3c2)CC1 1857542099 KMTDGXDHTKJSQN-UHFFFAOYSA-N 467.953 4.868 0 1 JJAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4Cl)c3=O)noc1-2 1857561981 VGMQHVACOXUHKM-UHFFFAOYSA-N 478.936 4.542 0 1 JJAF CCn1c(SCc2ccc(C(=O)Nc3cc(F)ccc3N)cc2)nc2cc(OC)ccc2c1=O 1857581446 ZSILZBVZUCXWIE-UHFFFAOYSA-N 478.549 4.691 0 1 JJAF O=C(Cc1cccc(O)c1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857594584 SEGIRTRVBQYSFK-DEOSSOPVSA-N 496.529 4.826 0 1 JJAF O=C(Nc1ccc(Oc2cc[nH]c3nccc2-3)cc1)c1nn(-c2ccc(Cl)c(F)c2)ccc1=O 1857747835 XPVXKHJRBLIUCD-UHFFFAOYSA-N 475.867 4.898 0 1 JJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC4=C(C)[C@@H]([C@H](C)[C@@H]5[C@H](O)C[C@H](C)CN5C)CC[C@H]4[C@H]3C[C@@H](O)[C@H]2C1 2356664557 ZJZZCSLJPWOLEJ-JWAGFIOXSA-N 487.725 4.805 0 1 JJAF COc1ccc(C2=NO[C@@H](Cn3nc(C(=O)NCc4ccccc4OC)cc3-c3ccccc3)C2)cc1 36384180 MNACXADBUGZLKK-XMMPIXPASA-N 496.567 4.691 0 3 JJAF CC(C)(C)N(Cc1cn(CC2CCCCC2)nn1)S(=O)(=O)c1ccc(F)cc1Br 96019915 CDVFGDJBNIQKFP-UHFFFAOYSA-N 487.439 4.749 0 3 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccccc2)cc1 770946 LLEPVLRRADMCLI-XNMGPUDCSA-N 458.558 4.935 0 1 JJAF CCN1CCC(Nc2ccc3c(c2)/C(=C(\c2cc(F)cc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1 3820449 JEUQHZZAJFLFGO-VHXPQNKSSA-N 463.532 4.804 0 1 JJAF CC(C)(O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1 13521147 BUDOEDOHAZRHPB-OAQYLSRUSA-N 470.516 4.850 0 1 JJAF COC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798981 UDUGFTQZXRYOFX-QFIPXVFZSA-N 458.518 4.535 0 1 JJAF O=C(NCc1ccccc1)N1CCC2(CC1)Oc1ccccc1C(=O)N2Cc1ccc(F)cc1 20464553 GYQNASQURWBNAH-UHFFFAOYSA-N 459.521 4.562 0 1 JJAF COc1cc2ncnc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC 28572634 PEPJPELNFRAZNQ-UHFFFAOYSA-N 458.474 4.710 0 1 JJAF O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)C[C@H]1CN1CCCC1 40424279 IJYOWWPKHSRVLX-JOCHJYFZSA-N 454.039 4.910 0 1 JJAF Cc1c(N2CCCC2)cccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 59298057 FKUJVDDPYKTGPP-UHFFFAOYSA-N 465.903 4.756 0 1 JJAF COc1ccccc1CNc1nc(N2CCN(Cc3ccccc3)CC2)nc2cc(OC)c(OC)cc12 82136458 IPBRIVXYNOCOPY-UHFFFAOYSA-N 499.615 4.590 0 1 JJAF CN1CCC[C@@H]1CCn1c(-c2cccs2)nc2c(NCCc3cccc(F)c3)ncnc21 82179631 KLUGJFZFPONIIT-LJQANCHMSA-N 450.587 4.833 0 1 JJAF COc1cc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CCN2CCCCC2)ccc1O 82187792 DITWGAGNAXFWAL-HXUWFJFHSA-N 486.620 4.909 0 1 JJAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cccnc1Oc1ccccc1 82198992 JSOIGPBFCNLJQV-ZCYQVOJMSA-N 497.636 4.597 0 1 JJAF CC(C)(C)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741700 ZKYJJKZAKIURBM-UHFFFAOYSA-N 475.969 4.560 0 1 JJAF CCCc1cn([C@@H]2C[C@@H]3O[C@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3cccc(OC)c3)cc2)nn1 95794043 PMXOPAVTWUTJGM-ZKZHHWRMSA-N 491.632 4.778 0 1 JJAF CCC(=O)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95867526 XDANQGKQJDFUGD-XMMPIXPASA-N 496.051 4.660 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3(C(F)(F)F)CC3)CC2)C1 96285143 MGJLUYLLQBNPGM-UHFFFAOYSA-N 479.421 4.774 0 1 JJAF COc1ccc(Cl)c2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 100828877 CUHNJPOCJYVARN-BOVDGQEDSA-N 488.072 4.889 0 1 JJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC(C)C)cc(Br)c1O 103543929 QUADOUAQJAXHHF-SFHVURJKSA-N 450.329 4.923 0 1 JJAF Cc1cc2c(cc1C)[n+](=O)c(C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C)c(C)n2O 138311181 KUUJTZATDWXGLZ-UHFFFAOYSA-O 478.569 4.746 0 1 JJAF CC(=O)Nc1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 146478187 PSGUVQAJTKXALD-UHFFFAOYSA-N 479.650 4.646 0 1 JJAF CC1(C)OC(=O)N(C2CCN(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1 147431172 KNGNUPLYIUTXCN-DEOSSOPVSA-N 468.561 4.756 0 1 JJAF COCCOc1cc(F)ccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695962 LKHXABWGAXRVIH-CLJLJLNGSA-N 493.531 4.999 0 1 JJAF c1ccc(CN[C@]23[C@H]4[C@H]5C[C@H]6[C@@H]4[C@](NCc4ccccc4)([C@@H]4[C@H]6[C@@H]5[C@H]42)N3Cc2ccccc2)cc1 195412046 XJBLVGYTMDTSJO-DCSQYQQWSA-N 459.637 4.862 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccc(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)cc2)cc1 219750520 VPBACIUFYOUZJT-IBGZPJMESA-N 476.595 4.547 0 1 JJAF biogenic C/C(=C\c1csc(C)n1)[C@@H]1CC=CC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 299806778 ROFAAPRTXVOLLR-TUBZXHNASA-N 475.651 4.652 0 1 JJAF CCCCN(C)c1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 299835557 WIVPSHFRGVZOQV-SOAUALDESA-N 490.696 4.558 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299879379 KPPLLYHNFPVXHJ-CUYJMHBOSA-N 464.949 4.680 0 1 JJAF O=S(=O)(c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)C(F)(F)F 587000661 JJHNMHJMQKLPHI-DAFODLJHSA-N 489.269 4.561 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4SCCc5sccc54)[nH]c3c2)cc1 587037662 WKIOMLJAJKLFDM-HXUWFJFHSA-N 457.602 4.813 0 1 JJAF CN1CCN(c2ccc3nc(C[C@@H](NC(=O)OC(C)(C)C)c4cccc(Cl)c4)[nH]c3c2)CC1 587071719 PHYAYVHZKAMLFQ-OAQYLSRUSA-N 470.017 4.777 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(Br)cc2[nH]1 587107009 GMWRIHLUJZUQPF-OAHLLOKOSA-N 474.302 4.870 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587332400 GEUKJGNURRCLER-IGKIAQTJSA-N 477.488 4.854 0 1 JJAF COc1ccc([C@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587337050 NHJNIUFUOBSCHO-BDYUSTAISA-N 465.521 4.755 0 1 JJAF COc1ccc([C@]2(Cc3ccncn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587348223 QYOUXDQJKIMARB-BDYUSTAISA-N 456.473 4.827 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C=C(CO)OC=C2OCc2ccccc2)[C@@H]1c1ccc(F)cc1 587349842 GBSSZOJXIMMFGI-XNMGPUDCSA-N 460.457 4.594 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1cccc(Br)c1F)CC2=O 587467854 SWWXXXXYXSVMEC-OAQYLSRUSA-N 451.288 4.670 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575046 ADQPSWWMODPNJJ-SWHJIRTISA-N 461.514 4.858 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587608503 RIDQNZMOMZBDSK-RPLLCQBOSA-N 493.581 4.690 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(Cl)cc2)(C(=O)NC2CC2)N1 587701583 NZKKCTMWSVWWCI-YTEVENLXSA-N 479.777 4.523 0 1 JJAF CCOC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587711480 HCQLRYSKTWARHH-JEOXALJRSA-N 460.265 4.948 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cnc(N)c(C(=O)O)c3)cc2)N1 587743479 DPZKRLCXSJVQKT-YBTHPKLGSA-N 456.315 4.554 0 1 JJAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(-c2ccccc2Cl)c1O 587944833 HRZJYZFVTZONCO-UHFFFAOYSA-N 456.886 4.679 0 1 JJAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587961331 FMHYVURJDAZQRI-CHWSQXEVSA-N 451.470 4.540 0 1 JJAF O=C1NC2=N[C@@H]3CCC[C@@H]3N2c2nn(Cc3ccc(C(F)(F)F)cc3)c(Nc3ccccc3)c21 653701682 CEQUWYSHZDRSFW-MSOLQXFVSA-N 466.467 4.534 0 1 JJAF c1cc(C2=NCCCCN2)ccc1OCCCCCCOc1ccc(C2=NCCCCN2)cc1 653802010 CRJXCEHLMBFFIV-UHFFFAOYSA-N 462.638 4.965 0 1 JJAF Cc1nc(C)c(CNc2nc(OC[C@@H]3C[C@H]3c3cc4ccccn4n3)nc(Cl)c2C)s1 653803247 AOIAZTJBMMPHQA-DOTOQJQBSA-N 454.987 4.954 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(CCCOc3ccc(I)cc31)N(C)[C@H](C)C2 962629772 PYTATOQREJOGJG-PEBXRYMYSA-N 479.358 4.601 0 1 JJAF CC(C)(C[C@@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21)C(=O)O 963240123 XZUUAKNZKUNPQD-CUBQBAPOSA-N 454.526 4.731 0 1 JJAF CCN1CCC[C@H]1CNC(=O)CC1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1772588616 HDBASBBYQINMFF-DFYMETNYSA-N 466.622 4.881 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N(C)C(C)C)c12 1772593003 XZJPGOGVDQEVDT-MRXNPFEDSA-N 487.601 4.814 0 1 JJAF CCS[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857583229 NRSPTHFIKWGPQP-HSALFYBXSA-N 454.013 4.607 0 1 JJAF NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCN(C(=S)Nc1ccccc1Cl)C2 1857587286 HINITGIGFBXYQS-UHFFFAOYSA-N 488.997 4.647 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@H]4[C@H](O)CC1CCCC1 2356296788 NYENMNWIJOFLGM-UDEMKAFOSA-N 469.622 4.798 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 771042 DHKJAZUVTFPJAI-ZCYQVOJMSA-N 480.586 4.615 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4045351 VXDTUXKYCQIQEM-NOZRDPDXSA-N 481.955 4.832 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccsc2)cc1OC 4081720 KDTGUTYQHYRECS-JTHBVZDNSA-N 470.978 4.869 0 1 JJAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215230 XWNOWTMDGIBLCU-RMUDUWAUSA-N 452.595 4.819 0 1 JJAF Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)N4CCN(c5ccccn5)CC4)ccc23)cc1 9406334 WRMHJDLBMATFPN-UHFFFAOYSA-N 453.571 4.882 0 1 JJAF COc1cc(C(=O)O)ccc1Cn1nnnc1-c1cccc(/C=C/c2ccc3ccccc3n2)c1 13452812 DRTNNJNEIDIKAQ-UKTHLTGXSA-N 463.497 4.814 0 1 JJAF O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(Cl)c1 13602432 XVVTZORFWQJUJQ-UHFFFAOYSA-N 464.232 4.885 0 1 JJAF CN(CCc1ccccc1)C(=O)Cn1cc(CC(=O)O)c2cc(OCc3ccccc3)ccc21 13758667 ZOTJAVXQUIZQEQ-UHFFFAOYSA-N 456.542 4.549 0 1 JJAF Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 19836425 PKKSXBJQGKHNMO-AEFFLSMTSA-N 462.015 4.818 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@]12C 28369983 QGLWEIVMEWURAD-SQJVLGADSA-N 455.643 4.600 0 1 JJAF CCCCN[C@H](C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C 28827383 SSZBTLPIKPHKPX-KUHUBIRLSA-N 466.598 4.647 0 1 JJAF Cc1ccc(N2CCN(C(=O)[C@H]3CCO[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1 29039399 SJLNFHWRICIBGV-GVXSCFBNSA-N 456.030 4.731 0 1 JJAF CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4cccc5[nH]ccc45)CC3)CC2)cc1 29471647 OZVKBSWZNCTCGQ-UHFFFAOYSA-N 486.660 4.865 0 1 JJAF Cn1cccc1[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21 45321256 XDOMCHMIZLQRBD-KMRXNPHXSA-N 477.568 4.601 0 1 JJAF COc1cccc(-c2cc(C(=O)Nc3coc4cc(OC(C)=O)ccc4c3=O)ccc2OC)c1 45388361 MCQZAVZSSPFHEC-UHFFFAOYSA-N 459.454 4.655 0 1 JJAF CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CC[C@@](C)(O)CCCC2=CCN(CC(=O)O)C2=O)OC1=O 49073163 WYYBBHDVIXUYQA-BNMUHQBYSA-N 489.609 4.567 0 1 JJAF CN(C)CC(=O)N(C)[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099532 YYGKRZLUPFMHEV-NRFANRHFSA-N 489.616 4.835 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1Br 82210807 IIGAYTKULGKCPA-SRABHYRGSA-N 477.443 4.598 0 1 JJAF COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C(=O)[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC 84596971 CICMDPSIUNYKFD-WZONZLPQSA-N 494.540 4.631 0 1 JJAF CCNC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84757147 YVAZFZGBEXQTDY-UHFFFAOYSA-N 473.642 4.781 0 1 JJAF CC(C)(Cc1ccccn1)N1C(=O)c2ccccc2[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 95555325 BDBFJHNNRYDUHR-JOCHJYFZSA-N 483.490 4.815 0 1 JJAF CCOC(=O)c1nc2c3c(ncn2n1)Oc1cc(OCC)ccc1[C@@H]3c1ccc(Cl)cc1 95596827 HPQPOQWRJPMRLN-SFHVURJKSA-N 450.882 4.639 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1 95873329 HUHKKUKPYJACGP-NHKHRBQYSA-N 490.669 4.584 0 1 JJAF CCC(=O)CCCCC[C@H](NC(=O)CCN(C)C)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1 96941671 HBRAKWPPZGSTLA-QFIPXVFZSA-N 479.625 4.672 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)[C@@H]1CC[C@@H](C2)N1 113223194 NAYVWRUHNOMLBF-LPHOPBHVSA-N 450.464 4.759 0 1 JJAF CN(C)C(=O)c1sc2ncnc(N3[C@H]4CC[C@H]3CC(N3CCCC3)C4)c2c1-c1ccccc1 146446739 SFUAQNRDKASICW-OALUTQOASA-N 461.635 4.656 0 1 JJAF COc1cccc(CNC[C@H](C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c1 148698675 MXIJKVHYCHHNIH-IBGZPJMESA-N 475.029 4.920 0 1 JJAF Cc1ccc([C@@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1 169357069 KETKPRGXQREOJN-KCHLEUMXSA-N 488.632 4.873 0 1 JJAF CC(C)(NC(=O)[C@@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 213416505 WQVQASAGIHVFJO-XUZZJYLKSA-N 466.622 4.683 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299874285 BCVILJFBDNPAFF-JFFXSJSQSA-N 480.348 4.517 0 1 JJAF CCOC(=O)Cc1ccc2[nH]c(-c3ccc(-n4ncc(C(=O)OCC)c4C(F)(F)F)cc3)nc2c1 587114834 JOIRHMMOHCOXEL-UHFFFAOYSA-N 486.450 4.717 0 1 JJAF CCOC(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587170799 KBXVACZWZAZKRF-UHFFFAOYSA-N 473.913 5.000 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F 587330386 HBDKCWNKPALCRB-UKILVPOCSA-N 454.425 4.798 0 1 JJAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351144 ICIHVTJCHCNQSY-GIGWZHCTSA-N 498.462 4.804 0 1 JJAF C[C@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360141 LVUQAGNATSOWDF-AZGAKELHSA-N 482.529 4.716 0 1 JJAF CN1CCN(c2cc(Br)ccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587542994 ZVBAYFXPLHTYDL-WIOPSUGQSA-N 495.373 4.609 0 1 JJAF Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580741 JFBFTBDJUWJWOD-RBJSKKJNSA-N 478.508 4.990 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2N2CCN(C)CC2)N1 587695897 SLNVTPKFPVEOSS-ASSNKEHSSA-N 452.799 4.617 0 1 JJAF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccc(Cl)cc1 587697075 LKESREXMSVLMLE-WIUDPPPLSA-N 478.749 4.836 0 1 JJAF CCOC(=O)[C@]1(/C=C/Nc2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587741211 GLJLSAHSMNQTOK-QYBFUSSGSA-N 463.347 4.515 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(CN3C(=O)c4ccccc4C3=O)CC2)N1 587761920 RFECUACUUVMOFQ-CPLRLIKUSA-N 471.370 4.804 0 1 JJAF COC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587762740 UNGLMEAIAZLKDG-LZDHAAFVSA-N 499.421 4.528 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)OC(C)(C)C)cc2)N1 587798098 XJXISEZKPUEWTF-ASSNKEHSSA-N 450.348 4.932 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(C45C[C@H]6C[C@@H](CC(OC(C)=O)(C6)C4)C5)[nH]c3c2)cc1 587951657 XMISDFVZGCYPRE-LEVZQSSMSA-N 495.601 4.526 0 1 JJAF CCN(CCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1 653735502 XOVXMXWNHNUWGV-ZHACJKMWSA-N 474.601 4.891 0 1 JJAF Cc1ccccc1[C@]1(c2ccccc2CN2CCSCC2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963021436 HJWPAARDSLPRPX-WVXBCFDCSA-N 483.681 4.889 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@](CCC3OCCCO3)(c3cccc(Cl)c3Cl)c3cccc1c32 963023628 KDQSRYRTLWHZPG-MYYSRTQBSA-N 461.389 4.834 0 1 JJAF CCOc1cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccc1OCCOc1cccc(C)c1 963030631 NYALLCZTYCYDRC-LGGPFLRQSA-N 472.585 4.994 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@@]21c2cccc(Br)c2CCN1C 963290999 ZTHBGKQZCVIKNF-JOCHJYFZSA-N 477.424 4.714 0 1 JJAF COc1ccc(C(=O)[C@H]([C@@H](SCCN)c2ccc(OC)c(OC)c2)C(F)(F)F)c(OC)c1 1772657770 HDQZYMDSTOHWRX-CTNGQTDRSA-N 473.513 4.515 0 1 JJAF COc1cccc(CN2C(=O)CN(C(=O)c3ccc(N4CCCCC4)cc3)C[C@@H]2Cc2ccccc2)c1 1857606945 GABKTEGVBXNKBP-NDEPHWFRSA-N 497.639 4.781 0 1 JJAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC 2356303518 XKQKSLTYKRGNNC-QGZVFWFLSA-N 450.535 4.507 0 1 JJAF COc1ccc(C=CC(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2OC)cc1OC 2356412983 JIHQTDJLIZESBR-COFKYPDJSA-N 451.563 4.621 0 1 JJAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN4CCC(CO)CC4)C=C3C)o2)cc1 2356756409 CICRAVSSLVAPNV-ARNLJNQMSA-N 453.627 4.847 0 1 JJAF COC(=O)CN1CC=C(CCC=C(C)CCC=C(C)CCC[C@H](C)C[C@@]2(O)C=C(C)C(=O)O2)C1=O 2356795518 MDKQSRHDWPBCFX-DWACAAAGSA-N 487.637 4.769 0 1 JJAF C[C@H]([C@H](O)C(=O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356866502 WFHRWOIAZZXVEL-LPNFBELGSA-N 488.709 4.859 0 1 JJAF COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc(=O)c(Cc3ccccc3)c2O)cc1 101001839 YKIGNIZCTWPWSR-UHFFFAOYSA-N 487.581 4.577 0 3 JJAF COc1ccc(CN(C(C)=O)[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N(C)C)cc32)cc1 777542 LAHUMSXAFOQVIL-DEOSSOPVSA-N 450.579 4.972 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4036520 UOWKGFRINRCBIL-AHKZPQOWSA-N 457.574 4.820 0 1 JJAF Clc1cc2nc(C3CCNCC3)n(Cc3ccc(CN4CCCNCC4)cc3)c2cc1Cl 22042859 LEWAYYDEOAIECO-UHFFFAOYSA-N 472.464 4.654 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 26650057 RYFQAQHGJPGWIW-QKDODKLFSA-N 488.628 4.915 0 1 JJAF C[C@H](CCCn1cccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978252 LJGANDPIBLQDSR-MRXNPFEDSA-N 468.406 4.746 0 1 JJAF COC(=O)N1CCO[C@@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 29041876 PHRJTMYWTWRKDJ-QHCPKHFHSA-N 478.568 4.529 0 1 JJAF CC[n+]1c(/C=c2\s/c(=C/C=C/Nc3ccccc3)c(=O)n2-c2ccccc2)sc2ccccc21 38146319 BLVACDYBMUJEBC-UHFFFAOYSA-O 482.654 4.656 0 1 JJAF Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3c(C)cc(Cl)cc3Cl)CC2)c(C)c1 40407926 USWBSPIKTNSFHD-UHFFFAOYSA-N 483.461 4.944 0 1 JJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@](CO)(CCCCNCc1ccccn1)[C@@H]2O 40538176 CNZKIKHSVUYNCS-RTSBVXMDSA-N 464.650 4.553 0 1 JJAF in-vivo CN1CCN(C2CC(c3c(-c4ncn5ccnc(N)c45)ccc4ccc(-c5ccccc5)nc34)C2)CC1 43025432 LHXVJSAPHKTYCV-UHFFFAOYSA-N 489.627 4.687 0 1 JJAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccn2)n1 49066697 CNINRNWIQVUFEI-UHFFFAOYSA-N 484.520 4.566 0 1 JJAF Cc1ncsc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101409 QAGYTNXYYTWSET-FQEVSTJZSA-N 460.525 4.849 0 1 JJAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3c(F)cccc3F)c12 73161064 HGCPAIUDDKBYBQ-ZROIWOOFSA-N 465.485 4.953 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143415 WTHQJYUZEPFDOS-WEMPKCCASA-N 496.652 4.960 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82219646 DHUIIGVGEURVBY-QTLGCAHFSA-N 486.678 4.607 0 1 JJAF COc1cc2c(cc1OC)[C@@H]1O[C@@](c3ccsc3)(C2)Oc2c1c(=O)oc1ccc(F)cc21 102817334 HIHJVXIFNAYLGQ-URXFXBBRSA-N 452.459 4.918 0 1 JJAF CN(C(=O)CONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 116456667 JCWDWSWOMNRINK-UHFFFAOYSA-N 454.754 4.702 0 1 JJAF Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1[C@H](C)C(=O)O 169311307 QFADWEXPUOZLAK-OAHLLOKOSA-N 454.448 4.813 0 1 JJAF CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C 169700291 MMKBNBIUZREYEN-JOCHJYFZSA-N 495.595 4.965 0 1 JJAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(C2CCC(F)(F)CC2)n1 169707138 GRIJREOCQNHPFR-WBMJQRKESA-N 486.441 4.520 0 1 JJAF CCC1C[C@H]2C(=O)[C@H](C1)[C@H](c1cc(OC)c(OC)c(OC)c1)N[C@H]2c1cc(OC)c(OC)c(OC)c1 195520650 RLXUUUQZGCNZSM-WHBJXLRSSA-N 499.604 4.745 0 1 JJAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@@H](O)CN2[C@H]1c1ccc(Br)cc1 254014907 BBPUCEWIGIUQLX-FPHUIIFBSA-N 477.830 4.647 0 1 JJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@](C)(CC(=O)O)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257506534 OTCSBULKTTUVHL-LDVZAFOZSA-N 460.611 4.649 0 1 JJAF endogenous,in-man CCCCc1cc(=O)oc2cc(OCc3nc4cc(I)cnc4[nH]3)ccc12 586919292 ZIOPMYRYNRPFIB-UHFFFAOYSA-N 475.286 4.591 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)c(F)c2[nH]1 586938069 UKPYATIWSUIUQN-OAHLLOKOSA-N 486.432 4.854 0 1 JJAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(OCc3ccccc3)cc2[nH]1 587003997 ZEHXDVKDXVDULQ-UHFFFAOYSA-N 478.346 4.873 0 1 JJAF O=C(Nc1nc(Cc2nc3cc(Cl)cc(Br)c3[nH]2)cs1)c1cccc(O)c1 587020164 ZMLIGLOPOBMCQA-UHFFFAOYSA-N 463.744 4.984 0 1 JJAF CN(C)C(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178936 OWZMLKUMXCZYHW-UHFFFAOYSA-N 459.209 4.555 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2ncc(Br)c(Cl)c2[nH]1 587181553 UYKZLNIIUJVCTI-ZCFIWIBFSA-N 480.535 4.813 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(ccc5c4CCC[C@]5(C)CO)-c4occ(C)c41)[C@@H](C2)C3=O 587447923 AEQMLUZDGOOHEF-MXXBPKCLSA-N 470.521 4.689 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(Br)c(O)nc1/C=C\N(C)C)CC2=O 587457817 NTDDQNCXESTHJL-DYYZXQNHSA-N 461.356 4.621 0 1 JJAF CC(C)(C)OC(=O)NC[C@H](Cc1ccncc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574913 ZQBINQRRVAYJII-KDSXSNECSA-N 476.529 4.501 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCN1CCOCC1)c1cc2ccccc2o1 587597408 UWGWXTRZPOZKIN-LEAFIULHSA-N 471.509 4.718 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cccnc2n1S(=O)(=O)c1ccccc1 587606571 IBWMSMYQVNQYBR-BVAGGSTKSA-N 498.516 4.682 0 1 JJAF C[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c2N1 587655374 DSGVIHPUGIQPMX-VOJFVSQTSA-N 489.404 4.534 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\N(C)C)(c2cccc(Br)n2)N1 587682742 NFEMOXIOGOTMAA-MZLIHBDBSA-N 469.196 4.599 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N)oc3ccc(Br)cc3c2=O)N1 587683633 OGJYZEAAGDLGCD-RBHXEPJQSA-N 482.147 4.663 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3[nH]nc(I)c23)N1 587732496 LTCOONSTVWLZES-VPTHRUTESA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCOCC2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587749348 OIDJXLKVZISCIY-VVYDWRJNSA-N 471.411 4.658 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587773637 KHJMQZJGVPUWTA-DMFILGQBSA-N 453.396 4.985 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587789391 CFINFRNUJVZSJP-FATZIPQQSA-N 478.358 4.551 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1cc(C)nn1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672406 CDDUAYQMQAJGLQ-DEOSSOPVSA-N 473.495 4.727 0 1 JJAF COC(=O)[C@H](Oc1cc([C@H]2NCCc3cnc4c(OC)cccc4c32)ccc1OC)c1ccccc1 963053106 GJKXIHNMBJBPHT-IXCJQBJRSA-N 484.552 4.780 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4cnccc4C(F)(F)F)cn3n2)c(-c2ccc(F)cc2)n1 1772646446 AFBNPKKZAWERFZ-UHFFFAOYSA-N 481.413 4.602 0 1 JJAF CS(=O)(=O)N1[C@H](c2ccc(Cl)cc2)CC=C(C(=O)O)[C@@H]1c1cccc(Br)c1 1857575441 ODTYJESITLQMHX-ROUUACIJSA-N 470.772 4.561 0 1 JJAF O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1CCO 1857640575 ZOUUGAHNTNXEBN-UHFFFAOYSA-N 495.501 4.945 0 1 JJAF CC(=O)[C@](O)(C(C)C)[C@@H]1C=C([C@@H]2CC=C3C4=C(CC[C@@]32C)[C@]2(C)CC[C@@H](O)C[C@@H]2CC4)C(=O)O1 2356423314 UWRQIHBKLUXGDM-FRNCSTGFSA-N 468.634 4.818 0 1 JJAF CC=C(C)C(=O)O[C@]1(C)CCC[C@@H](c2ccc(=N)[nH]c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356744238 NSLGRCVBXGEWIB-MHBGZZOHSA-N 460.530 4.510 0 1 JJAF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1 72136940 QOCZNFDRFMLYAS-UBWSOHEKSA-N 456.594 4.640 0 3 JJAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1 35821691 NIUAGEVCVWHMTA-UHFFFAOYSA-N 492.260 4.566 0 1 JJAF COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1 43019465 WIHRUDKZTYLJLT-UHFFFAOYSA-N 493.007 4.622 0 1 JJAF CCn1cc(-c2ccnc3[nH]c(CNCCO)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 49112078 SKNITDPTVHFEGL-UHFFFAOYSA-N 495.587 4.839 0 1 JJAF CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)c1C 58541157 ZGUZODALWPITEN-UHFFFAOYSA-N 474.649 4.824 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc(C)cc3)n2)C1 82069472 LZFNONKSRPYVOM-HSZRJFAPSA-N 468.642 4.521 0 1 JJAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)cc1 82178265 KSBCQZYAAQLTQP-AREMUKBSSA-N 493.648 4.562 0 1 JJAF CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]12C 100784295 PXQFFMATXFLUPK-IAOGUTHNSA-N 490.637 4.913 0 1 JJAF endogenous,in-man Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C 101636097 RZEKPECTALABSH-IIBYNOLFSA-N 481.519 4.692 0 1 JJAF CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 299833946 PRYWTJKSEPIXRW-VTPHGMQVSA-N 488.709 4.859 0 1 JJAF CN(c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 299872057 ZUURQTLHMHRODW-UHFFFAOYSA-N 487.463 4.830 0 1 JJAF CCCCCOc1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586963250 YXOUPDKWFLRTFC-SNVBAGLBSA-N 452.378 4.826 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1Br 586979937 YRDQOPONCCLWMX-UHFFFAOYSA-N 470.043 4.775 0 1 JJAF CC(C)(Oc1ccc(Br)cc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586995970 MNGLKGDOQZQLBT-UHFFFAOYSA-N 454.328 4.699 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369876 QRZICLNGODFFRR-AZGAKELHSA-N 483.561 4.836 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(CN1C(=O)c4c(sc5c4CCCC5)N/C1=C\Cl)[C@@H](C2)C3=O 587453616 RMFRKYODTSVTKB-VMRPVZAPSA-N 470.978 4.747 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2c(I)n[nH]c12 587572140 SZRNGQQDVRPXQW-OXQOHEQNSA-N 484.249 4.576 0 1 JJAF C[C@]1(c2ccc(N3CCC(C(=O)O)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582936 PPYKYRTYISZRII-WNCULLNHSA-N 459.498 4.570 0 1 JJAF Cc1ccc([C@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587614636 TYEIMAJCCSSELH-RDGATRHJSA-N 466.511 4.833 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C\Cl)N1 587691069 BPQOKBFRRMMNNX-FYVRBCMQSA-N 464.766 4.943 0 1 JJAF COc1cccc(I)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587736505 ATDMBPYRMYXCCH-HUTHGQBESA-N 476.127 4.825 0 1 JJAF COC(OC)c1oc2ccc(O)cc2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587825866 BETSTCUWNPEJCD-OVWNDWIMSA-N 450.304 4.955 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1cccc(Br)c1 587869967 WNUKTGGZPIYLMX-UHFFFAOYSA-N 457.275 4.980 0 1 JJAF NC(=O)c1ccc(NC(=O)[C@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n32)cc1 653918664 ZBUMCTOYXWNCID-XMMPIXPASA-N 495.604 4.854 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(CN3CCCC3)cc2)c2cc(OC)ccc2CCN1CCCOC 961314757 AKTJCZJWQKKNRO-SSEXGKCCSA-N 494.676 4.773 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(CCCc4ccc(Br)cc43)N12 962668724 PSTCAVAEBFBOAQ-DNQXCXABSA-N 451.364 4.676 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2F)c2cccc(F)c2CCN1[C@H]1CCSC1 962706866 JRJUXMSVOKGTBQ-OYHNWAKOSA-N 482.390 4.898 0 1 JJAF CC[C@]1(c2ccc(O)c(N)c2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018924 LTADBTKVICTXHI-AMGIVPHBSA-N 489.959 4.914 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3cn4cccc(F)c4n3)nc(Cl)nc21 963927740 CYVFNFJBRIWQLH-FQEVSTJZSA-N 477.931 4.705 0 1 JJAF Cc1nc(CN2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)CC2)co1 1772579925 WKSPTSMMNLCYJQ-UHFFFAOYSA-N 497.477 4.695 0 1 JJAF CC[C@H](C)[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)N(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 1772588747 LCLHBDINCDRKLI-DFBJGRDBSA-N 492.597 4.774 0 1 JJAF Cc1ccc(-c2csc(Nc3ccc(-c4noc(C[C@@H]5CCCN5C(=N)N)n4)cc3)n2)cc1 1772633037 OYRBTFAVUONOSG-IBGZPJMESA-N 459.579 4.812 0 1 JJAF Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1 1857571464 XFLAQLCDMJRPFH-FQEVSTJZSA-N 478.478 4.821 0 1 JJAF C[C@H]1C[C@@H](C)CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1 1857604109 ZSNPZVSHDMCRMS-CALCHBBNSA-N 472.033 4.775 0 1 JJAF O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(I)c1 1857620473 BTSAMNUPGSDHEI-UHFFFAOYSA-N 492.320 4.922 0 1 JJAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3ccc4c(c3)OCO4)C=C2C)cc1 2356541006 MYYQVEGNDBPPRH-ARNLJNQMSA-N 492.616 4.715 0 1 JJAF CC=C(C(C)C)[C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356619436 GQSRIBUSVVSLSQ-AWKFGPHPSA-N 462.715 4.937 0 1 JJAF CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO 13657039 SKAYPNWMCINWIB-HFMPRLQTSA-N 474.395 4.515 0 3 JJAF O=C(CN1C(=O)[C@@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)NC1CCCCC1 203464017 DTAORKNQTYHODD-AREMUKBSSA-N 465.597 4.931 0 3 JJAF C[C@@H]1C[C@@H](C)CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C1 4048701 NXUMTQPCQABVDL-QZTJIDSGSA-N 498.027 4.703 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4055943 AYGSGKCLPZPMIP-BBVWWWHTSA-N 478.976 4.550 0 1 JJAF O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 4167962 VRUPDSCZLLQGKX-UHFFFAOYSA-N 483.644 4.618 0 1 JJAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296341 NREMVJOENXUZKW-UNMCSNQZSA-N 464.368 4.826 0 1 JJAF O=C(O)Cc1cccc(OCC[C@H]2Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c1 12358450 FJWLGYCKIPIEII-HSZRJFAPSA-N 451.906 4.730 0 1 JJAF COc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1 13743835 UEDDZPVNPJCYEH-UHFFFAOYSA-N 466.670 4.673 0 1 JJAF COc1ccccc1N1CCN(CCCSc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)CC1 13761025 FFCAMAURCVSEJQ-UHFFFAOYSA-N 492.670 4.965 0 1 JJAF O=C1c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2[C@H]1c1ccc(O)cc1)[C@H](c1ccc(O)cc1)O3 14420814 HAOBFGJVNNUEGD-RJRADHEHSA-N 468.461 4.808 0 1 JJAF Cc1cccc(N2CCN(C(=O)CC3(CC4=NS(=O)(=O)c5ccccc5N4)CCCC3)CC2)c1C 20618419 OVWQUNYFWAGFSM-UHFFFAOYSA-N 494.661 4.506 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 22940769 SDFCYOFNWWEZEI-AOYPEHQESA-N 485.047 4.819 0 1 JJAF COC(=O)[C@H](Oc1nc(OC)cc(OC)n1)[C@@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 26258325 GJGNTDZVUULBFL-OZXSUGGESA-N 466.534 4.532 0 1 JJAF CSc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27733144 KAGVYLRPNCLBAQ-LEWJYISDSA-N 465.040 4.735 0 1 JJAF CCOC(=O)c1cc(-c2ccccn2)nc(-c2cc(C(=O)OCC)cc(-c3ccccn3)n2)c1 35654151 GSBMPRNDJDKYBK-UHFFFAOYSA-N 454.486 4.621 0 1 JJAF COc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1 49089371 DXZISSBXMPGCOF-UHFFFAOYSA-N 465.517 4.711 0 1 JJAF Cc1ccc(CNCC2(F)CCN(C(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)CC2)nc1 64549098 WHFWSRVQCDXEOO-MGAZVUHYSA-N 478.450 4.544 0 1 JJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CC(F)(F)c1ccccn1 68196732 WYPRLYFVLKDLJA-HXUWFJFHSA-N 491.416 4.586 0 1 JJAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144085 VFVZEIPLGBGPMF-IRXDYDNUSA-N 468.598 4.642 0 1 JJAF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(-c4ccccc4)cc3)n2)C1 82159592 HGSCYUCECDGUJE-SFTDATJTSA-N 456.590 4.765 0 1 JJAF CC(C)[C@@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206302 IHWVOZOSIHJRGQ-IBGZPJMESA-N 477.367 4.566 0 1 JJAF CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1 84672342 POJGZHZSQVZDGP-UHFFFAOYSA-N 476.584 4.935 0 1 JJAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C(C)C)CC2)ccc1Cl 95585060 JMGHQLHLSYMMBM-UHFFFAOYSA-N 479.330 4.690 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2ccoc2)c2cc(N)cc(C(=O)O)c2)cc1 101016273 UDONEOLICXJNMG-UIOOFZCWSA-N 485.584 4.939 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1 144565409 FAAXINXQFMQPCE-KCXKOMAXSA-N 467.654 4.562 0 1 JJAF COc1cccc(COC(=O)[C@@H]2C(C)=NC(=O)N[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 169729922 ZZQQWGNZKSNZOE-CLJLJLNGSA-N 488.540 4.868 0 1 JJAF C[C@H](NC(=O)N1CCCC1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261190207 YWIPHKSPFPNUSE-NOXFTYBFSA-N 486.563 4.640 0 1 JJAF Clc1ccc(-c2nnc(SCc3nc4cnc(Cl)[nH]c-4n3)n2Cc2ccco2)cc1 586965290 ICERFPYIZINQBT-UHFFFAOYSA-N 458.334 4.803 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(F)c(F)c(F)c(F)c3[nH]2)C[C@@H](C)O1 586968162 KZCGAFSMTAOPDI-GHMZBOCLSA-N 477.487 4.968 0 1 JJAF O=c1ccc(-c2nc3cc(I)cnc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587053152 AXEJKSUZWKKIIP-UHFFFAOYSA-N 497.123 4.746 0 1 JJAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4cc(Cl)cc(Br)c4[nH]3)n2)cc1 587112854 ONBBJHFNTUPJFU-UHFFFAOYSA-N 457.641 4.699 0 1 JJAF Fc1ccc(I)cc1-c1nc2c(Br)cnc(Cl)c2[nH]1 587182961 RKRXPBRZFAPYNN-UHFFFAOYSA-N 452.452 4.785 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587192037 QVOORVRWDLMABN-KRWDZBQOSA-N 460.328 4.980 0 1 JJAF O=C(O)C1=COc2ccc(Cl)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587326183 AJIYYXUPQRNQCA-URXFXBBRSA-N 452.821 4.800 0 1 JJAF CN1CCO[C@H]([C@@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587331384 PMCCKSUGLXYXAU-BFLUCZKCSA-N 467.924 4.770 0 1 JJAF O=C(NCCNC(=O)c1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1)OCc1ccccc1 587510934 HVRAVGDHRMYIGT-HHHXNRCGSA-N 498.579 4.928 0 1 JJAF CN(C)/C=C1/CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514821 PNQXTZFYBWRZNA-ICOYDVSFSA-N 460.574 4.757 0 1 JJAF CN(C)CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587541398 UGGFQBYOCSRARV-URXFXBBRSA-N 484.346 4.798 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(Br)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568843 NXBOLBHDXDFPJA-JPYJTQIMSA-N 487.277 4.714 0 1 JJAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590944 DPISRONGMBZEFO-ZCUKIOCLSA-N 499.563 4.568 0 1 JJAF Cc1cc2ncc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)n2cc1Br 587678532 DASNBVBAVVZTQE-YPMLDQLKSA-N 453.153 4.930 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587680224 OILUEIPXICPTKH-VVVCHXIZSA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCO3)N1 587707361 UMQDDRRFCLGWKE-DGIBIBHMSA-N 474.248 4.616 0 1 JJAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587751814 ZBJBKVLTFJDRTB-QTCYRWPVSA-N 459.400 4.658 0 1 JJAF COc1ccc2c(c1)c([C@@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)cn2-c1ncccn1 587755195 GNPHOUJSYZSOFN-WHEQGISXSA-N 467.342 4.954 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804446 ZWILEKONMZPWNF-PSLXWICFSA-N 478.358 4.553 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)c3nsnc23)N1 587858578 RSJYANOBOJAYNA-JKYUHCHBSA-N 457.166 4.979 0 1 JJAF COCCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c(N)nc(Nc3ccccc3)nc21 653918618 LXGPKXNBHYGLIY-UHFFFAOYSA-N 456.333 4.738 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2ccnc3cc(Br)ccc23)N1 962628315 GTKGOUNDBXWAAN-QZTJIDSGSA-N 467.241 4.584 0 1 JJAF C[C@@]1(c2ccccc2-c2ccc(C(=O)O)cc2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962644018 SYNKRNNYQDSRFC-DVECYGJZSA-N 471.431 4.813 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(C)c(C)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962690499 AXMPDYWNIXFSLT-NFBKMPQASA-N 467.459 4.647 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(OCC)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698596 NEGMRJICQIROGB-URXFXBBRSA-N 497.485 4.819 0 1 JJAF COc1ccc([C@@]2(c3ccc(C4OCCO4)s3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962716710 UXYFRYRBSLPHSO-NTKDMRAZSA-N 489.515 4.740 0 1 JJAF O=C(O)c1ccc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)cc1F 962977368 OYVGMWVWXJHTIY-RXVVDRJESA-N 461.823 4.811 0 1 JJAF COc1ccc2ncc([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccccc3N)cc2c1 963154754 MJXCFKVOMQCKBH-HHHXNRCGSA-N 469.541 4.631 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(Cn1nnc(-c2ccccc2F)n1)c1ccc(Cl)cc1 963613223 URPLSFAZNMUWSS-AKJBCIBTSA-N 493.970 4.628 0 1 JJAF C[C@@H](Nc1cncc(C2=CCN(C(=O)[C@H]3CCCCN3)CC2)n1)c1ccc(Cl)cc1Cl 1857581701 QLOGTOWDGQYQEZ-FOIQADDNSA-N 460.409 4.714 0 1 JJAF Cc1cccc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)c1 1857586863 OGDDOHOIFPXDQS-UHFFFAOYSA-N 485.657 4.544 0 1 JJAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C 2356800750 REKYPXVTLUHSRC-SJOWFYHZSA-N 474.726 4.937 0 1 JJAF CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1OCc1ccccc1)C2 36384249 JBTNQACHLJGCHG-SIKLNZKXSA-N 452.526 4.688 0 3 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)C1 767184 QAHGLXAQQWCAFB-ZNLUXHQJSA-N 487.959 4.697 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 770193 VFQXZRCMPHKOOC-GKRYNVPLSA-N 479.580 4.847 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 770940 QYYHBKUDTRPVJO-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCC(C)(C)CO 4216568 XPYSHWXHQROXCY-OALUTQOASA-N 457.384 4.737 0 1 JJAF O=C(O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 13447342 OWFHOMPMUMRMKV-KBTRNUBCSA-N 481.420 4.679 0 1 JJAF CCOc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12 13761261 NIWKHEZQCOEGDD-UHFFFAOYSA-N 482.422 4.553 0 1 JJAF CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(N)=O 13827806 LKCRTNZJUZYGJR-UHFFFAOYSA-N 463.582 4.738 0 1 JJAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2cnc3ccccc3c2)c1=O 25417506 RPTVPOVUBUGTJH-CTNGQTDRSA-N 483.547 4.799 0 1 JJAF biogenic COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccccc3OC)CC1)OCC(C)(C)C2 27741385 OKOJZIOPFJYWFI-HSZRJFAPSA-N 454.611 4.565 0 1 JJAF CN(C[C@@H](Oc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 38942270 YZCFQGJWMZCZCY-DHIUTWEWSA-N 473.554 4.978 0 1 JJAF O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c2cccc(-c3cn[nH]c3)c21 40392949 AVRMGOGTXCFVNC-UHFFFAOYSA-N 484.512 4.600 0 1 JJAF COc1ccccc1CCNc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)n1 45168396 GMOBJNFLEQFMCV-NRFANRHFSA-N 467.639 4.653 0 1 JJAF CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccc2)n1 49114283 HWFDNCQGWFFNHX-UHFFFAOYSA-N 469.505 4.997 0 1 JJAF O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccn1 58575945 CPEHTCUNEFNYGN-UHFFFAOYSA-N 455.845 4.807 0 1 JJAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC3(CCC3)N=C12 71341222 OZXBZJCEWLWIOR-UHFFFAOYSA-N 465.479 4.590 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3CC34CCCCC4)C(=O)[C@H]2C1 72176119 CUSFZHWWFPQQNA-PKTZIBPZSA-N 458.562 4.557 0 1 JJAF COc1ccc(CNc2nc(N3CCN(c4ccccc4)CC3)nc3cc(OC)c(OC)cc23)cc1 82127281 DREVORTWGLNKCP-UHFFFAOYSA-N 485.588 4.594 0 1 JJAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCCCC2)nc1 96170157 XXIPYYXXAUDYQP-UHFFFAOYSA-N 472.976 4.959 0 1 JJAF COc1cc(Br)cc(-c2noc([C@H]3CCCN(Cc4ccccc4)C3)n2)c1OC 103286780 WNJFQSCQSOALBS-INIZCTEOSA-N 458.356 4.896 0 1 JJAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CC(F)(F)C1)NCC2 114978466 KRCRHPOVSYWUOI-JOCHJYFZSA-N 499.023 4.602 0 1 JJAF COC(=O)Cc1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1 141073381 WRSIAEQZJVHLOB-UHFFFAOYSA-N 453.848 4.791 0 1 JJAF CCC/C=C\c1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146030719 HKMRGOQXTJLSIF-AFNCTOJWSA-N 487.519 4.844 0 1 JJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6[C@@H](C)CC[C@@H]6C)ccc5[nH]4)c3N)ccc2[nH]1 150193127 HFFXKEYAEKHCQX-HOTGVXAUSA-N 467.577 4.724 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)[C@@](C)(CO)[C@@H]2CC4)O1 257414576 FGFZDTLKZFGANR-AVCZDNJFSA-N 474.682 4.567 0 1 JJAF endogenous,in-man COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1Cl 299823723 STCPVTQSTZTQGC-UHFFFAOYSA-N 493.007 4.995 0 1 JJAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 299875697 DISYLNNHNFWABL-ABTBSVLFSA-N 498.708 4.913 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299885812 WBUQIPXPGISUBU-AGILITTLSA-N 452.595 4.597 0 1 JJAF Cc1c(Br)ccc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c12 586937322 LUCHLZPUIDTCID-INIZCTEOSA-N 456.793 4.963 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](CSCc3ccccc3)NC(C)=O)nc2c1 586974970 ZIGYQWYUHLANIP-SFHVURJKSA-N 476.396 4.613 0 1 JJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587194104 LMYGTGYUWNDCLD-GFCCVEGCSA-N 465.314 4.862 0 1 JJAF COc1cc(Br)c2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323833 MUCLQSHMJNMRNW-CVDCTZTESA-N 484.277 4.509 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc14)[C@@H](C2)C3=O 587450290 SLJRVWGRUICYEI-RXFWQSSRSA-N 459.523 4.684 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCN(C(=O)OCc1ccccc1)CC2 587593542 KEHUVJOOYNVTKG-HOFKKMOUSA-N 459.498 4.915 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc1OCC 587668571 AEVHRXNXQIIZHJ-UHFFFAOYSA-N 474.513 4.567 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)NCCc3cccs3)c(=O)c3ccccc23)c(O)c1 587669348 IVVRMCNDVYFUGO-UHFFFAOYSA-N 478.643 4.642 0 1 JJAF COc1cc(Br)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OC 587678239 KAXCXOWTLIDVIB-VVVCHXIZSA-N 459.153 4.992 0 1 JJAF COc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587684250 YXYSZOVPBYGQGB-NIVTXAMTSA-N 458.169 4.860 0 1 JJAF COc1ccc(/C=C/Cc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c(OC)c1 587928427 BZXFURNQOMIQDB-VOTSOKGWSA-N 479.558 4.645 0 1 JJAF Cc1ccnc([C@]2(c3ccc(F)c(F)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962664610 KADCYENIEFTIKC-SVBPBHIXSA-N 459.496 4.607 0 1 JJAF CC(C)(C)OC(=O)n1ncc2cc([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)ccc21 962709408 QMRPETYQCKXZJK-PKOBYXMFSA-N 479.430 4.666 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2nc3ccccc3n2Cc2ccccc2)N1 962967697 BULLJWMHJSRTSL-PGRDOPGGSA-N 453.876 4.705 0 1 JJAF COc1ccc(CC[C@]2(c3ccc(Cl)c(F)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963493105 VKEFJZUZSSJYSI-BKMJKUGQSA-N 469.940 4.977 0 1 JJAF O=C(Oc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O 1772604875 ISCNWQHQPIFCQW-UHFFFAOYSA-N 451.519 4.745 0 1 JJAF CCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)[C@@H](CCc3ccccc3)C2)cc1 1857569715 RXFHUVLIUCKKNG-VWLOTQADSA-N 472.585 4.580 0 1 JJAF COc1ccc(-c2cc3cc(OC)ccc3nc2Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 1857600353 GJJVIYXAWFQFGO-UHFFFAOYSA-N 498.583 4.933 0 1 JJAF CCc1ccc(CN(Cc2c(F)c(F)c(F)c(F)c2F)c2cccc(S(N)(=O)=O)c2)cc1 1857635460 ZLNZYXPZCVCWIH-UHFFFAOYSA-N 470.463 4.799 0 1 JJAF CC=C(C(C)C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356619438 GQSRIBUSVVSLSQ-FEEQPUTQSA-N 462.715 4.937 0 1 JJAF CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1C(=O)[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356839236 LRZBMBDXOXMDLJ-QBDINYCISA-N 490.725 4.650 0 1 JJAF O=C1c2ccccc2-n2nnc(-c3ccccc3)c2[C@H]2c3cc(Br)ccc3CCN12 95599385 SHJYNMNRIZTELE-JOCHJYFZSA-N 457.331 4.798 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4079826 BCXBCAMLHYKHNA-AHKZPQOWSA-N 457.574 4.820 0 1 JJAF Cc1cccc(Cl)c1Nc1nc2ccc(NCCCN3CCOCC3)cc2n2cncc12 13860321 NJEWFTNAJNXJQO-UHFFFAOYSA-N 450.974 4.722 0 1 JJAF O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3s2)c(=O)c2cc(Cl)c(Cl)cc12 13860807 PMHBARXTNRTBSR-UHFFFAOYSA-N 499.173 4.751 0 1 JJAF Oc1ccc(NC[C@@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 22941112 LTNVVBFFQDNXMQ-MUUNZHRXSA-N 495.614 4.673 0 1 JJAF COC(=O)Cc1ccc(COc2ccc3cc([C@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28335702 GMYMOUHNOWZKMI-NGOKVRLYSA-N 457.574 4.870 0 1 JJAF NCc1cnc(C2=CC[C@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 28650316 IZZFEMFQNQCCFU-SFHVURJKSA-N 478.037 4.960 0 1 JJAF CC(=O)NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 28822106 LQKZXIBWLKCNBR-UHFFFAOYSA-N 451.792 4.782 0 1 JJAF COc1cc2c(cc1OCCN1CCOCC1)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 28952788 BTEIVZYLOUVYMV-UHFFFAOYSA-N 483.568 4.740 0 1 JJAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)NC)sc3c2)nn1)C(F)(F)F 34986981 OGPQDWMXVJCSIW-JOCHJYFZSA-N 474.508 4.728 0 1 JJAF O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1 40421816 ZPEXGRAEJXKPDS-UHFFFAOYSA-N 484.899 4.631 0 1 JJAF Cc1coc2c1[C@H](Nc1c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc13)CCC2 45254185 WAKRKTFHBVTZPF-OAQYLSRUSA-N 461.543 4.557 0 1 JJAF N[C@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)(O)O 49071684 DVJSZJXGRALSDM-DEOSSOPVSA-N 491.521 4.517 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H]2CCCC(=O)[C@@]2(C)CC[C@H]1C)OC(C)=O 58533367 CFAQHNXFFGIQEX-NHOYUYPSSA-N 450.572 4.522 0 1 JJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1C1CCC(F)(F)CC1 68196607 WUWWZGBSJORNNV-IBGZPJMESA-N 468.422 4.976 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccc(Cl)cc2)n1 82075274 JMMHQIOFMMGLLM-FQEVSTJZSA-N 465.962 4.714 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCc3ccc(C)cc3)c2cc1OC 82130801 QUDCRJOIVITTCL-UHFFFAOYSA-N 499.615 4.903 0 1 JJAF CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143192 NHJCTTFUGRYFDC-LPHOPBHVSA-N 456.587 4.690 0 1 JJAF CC[C@H](C)Nc1ncc(C(=O)NCc2ccccc2Cl)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144614 LGCJXORNFCSUGZ-HNNXBMFYSA-N 484.984 4.963 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccc(F)cc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95693101 KMKGAVOVEHQLPH-UNVFRBQDSA-N 499.627 4.571 0 1 JJAF O=c1c2ccccc2nc(-c2sc(N3CCNCC3)nc2-c2ccccc2)n1-c1ccccc1 98082096 DALPSGYZWPRFCB-UHFFFAOYSA-N 465.582 4.586 0 1 JJAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cc(-c4ccccc4)on3)cc2)c1 100106462 YDXSSVBSGOVWNR-CEPLTKDESA-N 478.596 4.650 0 1 JJAF CCOC(=O)[C@@H](Cc1ccc(OCc2cc(=O)oc3c(C)c(C)ccc23)cc1)NC(=O)c1ccccc1 103285934 YNNSQJOCPRKQRW-AREMUKBSSA-N 499.563 4.893 0 1 JJAF COc1ccc([C@@H]2C[C@H]2C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cc1 144975437 OUEXNWMHPGDHDN-LADGPHEKSA-N 489.543 4.825 0 1 JJAF 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4.893 0 1 JJAF COc1ccccc1SC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1 1911581538 HLUJXEXDDSDFKA-QATBIIFWSA-N 477.563 4.667 0 1 JJAF C[C@@]1(C(=O)Nc2ccccc2Br)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61895638 RMCXJXYQYCMNJV-IBGZPJMESA-N 456.167 4.928 0 3 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 767786 KUCSBGIEFYHSJR-ISKFKSNPSA-N 495.373 4.875 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 770941 QYYHBKUDTRPVJO-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@@H](CO)Cc1ccccc1 775059 DUYAPLTZWVFDFR-LJQANCHMSA-N 460.505 4.880 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 26146068 LJNWPYWHBAYDNO-POGFHVCPSA-N 494.613 4.765 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O 28563587 DQEKFFJWMAJQJV-AREMUKBSSA-N 491.565 4.913 0 1 JJAF O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC[C@@](O)(c3ccc(Cl)cc3)CC2)CC1 29125973 LSJKGCBBXDLQIF-QHCPKHFHSA-N 483.461 4.520 0 1 JJAF CCN(CC)CCCNc1cc(Nc2cc(C3CC3)n[nH]2)nc(NCc2cc(C(C)C)no2)n1 35985182 IDVUHZAXJOXYNK-UHFFFAOYSA-N 467.622 4.688 0 1 JJAF CCCCCN1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 45324878 GGJRPEPEPYWKFI-OAQYLSRUSA-N 497.583 4.891 0 1 JJAF CCOC(=O)[C@H](CCSC)NC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1 49072873 HQBLQSYMQKMFTO-NRFANRHFSA-N 461.587 4.652 0 1 JJAF Nc1nc2c(cnn2CCCc2ccc(O/C=C/c3ccccc3)cc2)c2nc(-c3ccco3)nn12 64548964 KUNVXAIURIOCAY-SAPNQHFASA-N 477.528 4.999 0 1 JJAF CC(C)Oc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C 66101882 GGSNEGWORLVPLT-LJQANCHMSA-N 490.959 4.845 0 1 JJAF CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1)[C@H](C(=O)O)C(C)C 84596983 QUINKDXSZDQDSZ-QFIPXVFZSA-N 451.523 4.737 0 1 JJAF CCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1 84687950 CENFSYWBHMGYPH-YIXXDRMTSA-N 482.646 4.915 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccccc2F)cc1Cl 103173025 TZHWKGVDSMDBGW-HXUWFJFHSA-N 460.962 4.860 0 1 JJAF 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CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(N)cc(CCc2ccc(O)cc2)c1 223377940 PQQJOLKCIMKIHB-SANMLTNESA-N 474.601 4.833 0 1 JJAF COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC 299824346 BCFCHUXXYVFVLM-UHFFFAOYSA-N 460.968 4.555 0 1 JJAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1 587185201 ZEKBIRYORMJKRS-GFCCVEGCSA-N 476.543 4.826 0 1 JJAF O=N[C@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333730 HXODFVQQNWBYNL-INOCPDNRSA-N 497.482 4.954 0 1 JJAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccc(C(=O)OC)o1 587405900 YYIMZKIMNZCPFY-JOCHJYFZSA-N 451.475 4.641 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc(OC)c(OC)c4)nn4ccnc(Cl)c14)[C@@H](C2)C3=O 587420391 KRGARVMBGYOCOQ-IZHWHUGBSA-N 477.904 4.564 0 1 JJAF COC(=O)Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CNC(=O)OC(C)(C)C 587626558 UIEUMMCDUJGJAB-UHFFFAOYSA-N 454.367 4.946 0 1 JJAF COC(=O)[C@@]1(/C=C/c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587678921 LAKZYEYLGZKHOO-IGHNWBDASA-N 483.175 4.967 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(O)cc2I)N1 587740180 XCJBNACDNPDIGJ-ZKANADHPSA-N 462.100 4.522 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587804673 RXOQMWFLBWZJCO-JCQPUDPBSA-N 473.342 4.635 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccccc1I 587862727 WTQYOTZOVBBWGW-UHFFFAOYSA-N 472.204 4.871 0 1 JJAF CCOC(=O)CCC[C@]1(c2cccc(OCC)c2)c2cc(OC)ccc2CCN1CCCOC 961324782 OHZNPNUHWZQIHQ-NDEPHWFRSA-N 469.622 4.966 0 1 JJAF CCOC(=O)C1=C[C@]2(c3ccccc3O1)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961779797 VMBJFYDBWXEJJE-MUUNZHRXSA-N 476.573 4.921 0 1 JJAF COC(=O)[C@@H](C)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962674217 NJCXYTKVJTZFAI-IZHWHUGBSA-N 479.495 4.836 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](c3ccc(F)c(F)c3)(c3ccccc3CN3CCC3)c3cccc1c32 963027300 LCXPASRFSRGESJ-VKGTZQKMSA-N 459.540 4.516 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Oc2ccccc2)nc1 963145222 NJSJKFBHIRKPFU-PKOBYXMFSA-N 453.520 4.666 0 1 JJAF Cc1nn(-c2ccc(F)cc2)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172729 CZHNORBEBGIAFX-RBUKOAKNSA-N 453.823 4.680 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccnc(-c3cccnc3)c2)N1C(=O)c1ccccc1 963447696 MUVOWEFGKJESQL-AHKZPQOWSA-N 474.520 4.866 0 1 JJAF CN1CCC[C@@H](COc2cc(-c3nc4ccccc4s3)cc3c2OCCN(C(=O)C2CC2)C3)C1 1772569950 WZPAYOLUIRGKLW-GOSISDBHSA-N 477.630 4.815 0 1 JJAF Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCO[C@@H]1c1ccccc1)n2CCN1CCOCC1 1772606455 HMMXTPNGIWNLQA-WNCULLNHSA-N 472.589 4.886 0 1 JJAF COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN(C)CCO)c4ccccc4n3)c(C)c12 1772629082 KTFOVCCGELFQIO-UHFFFAOYSA-N 491.613 4.783 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1ccccc1)CC3 1772643319 NMVQJFPODMUXGP-OAQYLSRUSA-N 452.583 4.702 0 1 JJAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2cc(F)c(CS(C)(=O)=O)cc2F)no1 1857542774 NZLIFYOTOWZDRW-OIYNJGKWSA-N 484.565 4.765 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](OC(=O)Cc1c(C)[nH]c2ccccc12)C(F)(F)F 1857645163 JBVBQGISBFEFTC-QHCPKHFHSA-N 484.478 4.934 0 1 JJAF COc1cc2c(c(CC=C(C)C)c1OCC=C(C)C)O[C@H]1COc3cc4c(cc3[C@]1(O)C2=O)OCO4 2356492269 ZIBCRIPVTQFOIK-RBJSKKJNSA-N 494.540 4.502 0 1 JJAF CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NC3CCCC3)C[C@@H]2C(C)C)cc1 2356593788 WLUZQTABXXWRJO-WRALFONMSA-N 453.627 4.678 0 1 JJAF COC(=O)CCCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1=O 2356665518 JYYKGOQDSFGUFU-ZZAOZFBZSA-N 499.648 4.598 0 1 JJAF CC(=O)OC[C@@H](C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356791469 IPFQPXQUDDBYPJ-AAICFZJVSA-N 476.698 4.874 0 1 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 72141290 XUBDRLPONKIAJS-QFIPXVFZSA-N 485.644 4.933 0 3 JJAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2 95568689 IXAFGSWLKYKYMJ-BTYSJIOQSA-N 492.616 4.775 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccsc2)c1 772415 YSHJXXDWNYBISP-FYYLOGMGSA-N 470.978 4.869 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1 792249 AXUSBRWBEFFSAZ-SHJKRBIWSA-N 480.624 4.934 0 1 JJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4076173 FJWGBHSUWKSFTG-LILQGFIGSA-N 453.341 4.748 0 1 JJAF CCn1c(C(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21 8605013 XSSDSUNYWITEPW-NRFANRHFSA-N 478.662 4.541 0 1 JJAF COc1ccc(CNC(=O)c2ccc(NC(=O)N3C[C@@H]4CCCN4c4ccccc43)cc2)cc1 8610246 MGPBLDXJXDQOHD-QFIPXVFZSA-N 456.546 4.646 0 1 JJAF aggregator O=C(Nc1ccc(Cl)cc1Cl)C1=C(O)N(C2CC2)S(=O)(=O)c2ccc(Cl)cc21 13605553 OEACFJVCKWTIDT-UHFFFAOYSA-N 459.738 4.679 0 1 JJAF O[C@H](COc1cccc2ncccc12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22934421 NQSONKXPQBKAJV-VWLOTQADSA-N 489.566 4.660 0 1 JJAF O[C@@H](CN1CCC(=C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26575868 IVUIXRGRJKVAPH-SANMLTNESA-N 490.611 4.576 0 1 JJAF C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1[C@@H](c1cccc(O)c1)c1ccc2c(c1)CN(CCC(=O)O)C2 28569086 LWDBFMLELKVTQP-UDKTZTBJSA-N 499.655 4.867 0 1 JJAF CN1CCN([C@@H](CN2CCN(CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 28646136 PIVDMSMJLUSDBT-HKBQPEDESA-N 488.695 4.908 0 1 JJAF CCCC[C@H]1Nc2ccc(C(=O)OC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 36222177 SHHRQCMPLOSPIS-VWLOTQADSA-N 496.571 4.905 0 1 JJAF CNC(=O)CN1CC[C@H]2[C@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 36331815 YURQMMUFTHDOOJ-LEOXJPRUSA-N 468.613 4.980 0 1 JJAF CC(C)CCC[C@@H](CCC[C@@H](C)CCC[C@H](C)COS(=O)(=O)O)COS(=O)(=O)O 40873495 WOCUWJQHAIJZGY-FHWLQOOXSA-N 460.655 4.681 0 1 JJAF CC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1 43130453 KHUSEEHFCIPZMS-UHFFFAOYSA-N 461.566 4.798 0 1 JJAF COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 84587796 SYWSKDZJCKTCPL-AREMUKBSSA-N 495.608 4.979 0 1 JJAF COc1cc2c(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)cnnc2cc1OC(F)F 95579496 MLDHJXJJZWGYHE-UHFFFAOYSA-N 458.509 4.598 0 1 JJAF COc1cc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2=C(O)CCCC2=N3)cc(OC)c1OC 102576360 SGDBTXNIZXDANF-JOCHJYFZSA-N 492.532 4.660 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccccc3)cc2o1 103248521 NGMYMNZQXUETFT-UHFFFAOYSA-N 466.545 4.839 0 1 JJAF O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4s3)nc3c2S(=O)(=O)CCC3)cc1F 103260018 NUJJBRBNEIXLBA-UHFFFAOYSA-N 483.546 4.588 0 1 JJAF CC(C)(O)c1c(N(CCC2CC2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12 115232359 IAEAQPQRCGYLRO-UHFFFAOYSA-N 459.589 4.822 0 1 JJAF CCOC(=O)C1=C(CN2CCCC2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl 138118808 YTXQIWMIISHHTJ-QFIPXVFZSA-N 495.904 4.901 0 1 JJAF CN(c1ccc(C(=O)Nc2cccc(Cl)c2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149044735 VQTWCRZWVVXBDB-GOSISDBHSA-N 464.932 4.718 0 1 JJAF Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)c(F)c1 168926560 HFMNBNXIEXXVRZ-UHFFFAOYSA-N 463.431 4.894 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](CO)(Oc5cccc(F)c5)C4)cc23)ccn1 200809873 ILAORNIARQAMBR-JIPXPUAJSA-N 474.536 4.555 0 1 JJAF COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c2cc1OC 299830572 IONZSURPPXELNI-UHFFFAOYSA-N 476.483 4.801 0 1 JJAF COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5ccc(F)cc5)cnc43)cc2OC)cn1 473215506 UGNXBDMIUNXKPM-UHFFFAOYSA-N 485.519 4.689 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(F)c(C)cc5[nH]4)[nH]c23)cc1 586953308 LPHQIFDLSKMQNC-UHFFFAOYSA-N 450.495 4.968 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(C(C)(C)C)nc2[nH]1 586956468 LAWAEJYLTNZKBO-UHFFFAOYSA-N 462.575 4.682 0 1 JJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCN(C(=O)OCc1ccccc1)CC3 586988006 KJXDSYXSXMTTDO-UHFFFAOYSA-N 450.494 4.889 0 1 JJAF COC(=O)c1cc2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc2cc1OC 587072010 RTDSQMJKXYAHKT-MRXNPFEDSA-N 459.930 4.820 0 1 JJAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4c(oc5ccccc54)c(-c4cccc(OC)c4)c3C[C@@H]2CN1 587363663 SDNBPCPMLLMJCD-IXFSTUDKSA-N 456.542 4.913 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(Cc2ccc(Br)cc2)c2ccccc21 587374498 YKADWUOVZZQDKF-XMMPIXPASA-N 463.331 4.747 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]1CC(C)C)[C@@H](C2)C3=O 587438949 RZLXMVSLSWFSDK-NHQIDDFKSA-N 477.601 4.864 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C([C@@H]4OCCc5cc(OC)c(OC)cc54)=COc4ccccc41)[C@@H](C2)C3=O 587454646 VHUXFLDFALIZBU-AUMPPRDSSA-N 498.531 4.946 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)CC[C@@H]1C(=O)OCC)CC2=O 587477293 XMICMXDKHAKNMG-AJTFRIOCSA-N 451.563 4.524 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)CC1 587512268 BYGWADWMGRSWPQ-HSZRJFAPSA-N 463.578 4.724 0 1 JJAF Nc1ccccc1[C@]1(CCN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517691 SFDRWVAKSKYDNG-LJAQVGFWSA-N 466.537 4.695 0 1 JJAF COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OC 587541822 VXXALKLYNOXCCC-GCJKJVERSA-N 457.276 4.875 0 1 JJAF Cn1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1/C=C/C(=O)O 587580679 YXSVVBMUHXWPGV-JGPWACIWSA-N 467.477 4.734 0 1 JJAF CCOP(=O)(OCC)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609410 VLCSXRSJUMEHFA-ZJSXRUAMSA-N 454.415 4.987 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)OCCOC)c(=O)c3ccccc23)c(O)c1 587662156 IFDFVNZSNPKKLD-FQEVSTJZSA-N 495.620 4.867 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C[C@H](C)O)c(=O)c3ccccc23)c(O)c1 587663144 WCODPSCHXXMDDP-SFHVURJKSA-N 451.567 4.587 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cncn3-c3ccccc3)c(=O)c3ccccc23)cc1OCC 587668727 FZJKGNPOSILENK-UHFFFAOYSA-N 480.524 4.735 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H](N=O)C(=O)Nc2cccnc2)N1 587740030 CKCLCMRRPRQBQS-LMIFWLCCSA-N 483.341 4.535 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]2[C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587763138 WZUFPFZIUSLYPC-LHVCZCDCSA-N 483.422 4.754 0 1 JJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1OC 587805300 FPKIIEDHPKESQR-DBOTXTLRSA-N 462.359 4.872 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1COc1ccc(CC(=O)O)cc12 587836145 RUXQNVCIZNSZPN-DLUDVSRJSA-N 482.349 4.934 0 1 JJAF CC[C@]1(c2c[nH]c(C(=O)NCc3ccc(OC)cc3)c2)c2cc(OC)ccc2CCN1C(C)C 962092057 OVTPLIQMPQLUAB-NDEPHWFRSA-N 461.606 4.882 0 1 JJAF CC[C@H](C)c1ccc(NC(=O)C[C@@]2(C)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962642732 RBEHDOXCWQCTNJ-MHALITNNSA-N 464.484 4.942 0 1 JJAF CC(C)c1nn(C)c2c1[C@H](c1c(Sc3nc4ccccc4s3)nc3ccccn3c1=O)NCC2 962916295 JKSXGXARNBRZTJ-JOCHJYFZSA-N 488.642 4.547 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@]3(c4ccccc4C(=O)c4ccc5nc(-c6cccnc6)[nH]c5c43)c3cccc1c32 963014831 APNOINZYWASPRZ-OKXSDPAFSA-N 497.558 4.515 0 1 JJAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)n1Cc1ccncc1 963167081 DLNDTZQBGMACBW-GHTZIAJQSA-N 463.887 4.909 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167189 DPHFFJQJROVMNI-YXPLLHIZSA-N 488.934 4.938 0 1 JJAF O=CN(C=O)C[C@@]1(C2CCC(F)(F)CC2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816983 IVXGUUKIXQKFRN-MHZLTWQESA-N 481.543 4.528 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)C[C@@H](NCCN1CCCC1)CC3 1772604172 KAOFWBILKQDCCQ-DEOSSOPVSA-N 484.669 4.716 0 1 JJAF N=C1NC(N2CCOCC2)=N[C@@H](c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)N1 1857542855 GQWXQIPJLQUNHU-QFIPXVFZSA-N 484.387 4.540 0 1 JJAF O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 1857652619 HGBZXEUTYGHBGZ-UHFFFAOYSA-N 487.003 4.612 0 1 JJAF COc1ccc(CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cnnc2)cc1OC 1857750645 QDBNVURCWMGFJH-UHFFFAOYSA-N 489.376 4.703 0 1 JJAF Ic1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1 1857771302 GBYIAZVBQUPCIC-UHFFFAOYSA-N 492.324 4.731 0 1 JJAF COc1c(N2C[C@@H]3CCCC[C@H]3C2)c(F)cc2c(=O)c(C(=O)Nc3nccs3)cn(C3CC3)c12 1911578374 UDFJETYMVPDFBS-GJZGRUSLSA-N 482.581 4.819 0 1 JJAF Oc1cc(O)cc(C=Cc2cc([C@H](Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1 2356739201 JABUEXRBDJUPEK-XMMPIXPASA-N 488.492 4.876 0 1 JJAF C[C@]12CC[C@H]3O[C@@H](COc4ccccc4)OC[C@]3(C)[C@@H]1CC[C@H](O)[C@H]2CC(=O)NCc1cccs1 2356760462 LTIUUVXVMRZWHZ-MXYDNHFTSA-N 499.673 4.768 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C)[C@H]1C[C@H]1C 2356803610 XGXXRLADLVHBJH-YQZSZUKYSA-N 460.699 4.691 0 1 JJAF Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)Cc3ccco3)cc12 1339720 AQCZWYSTQIBSNI-UHFFFAOYSA-N 462.575 4.690 0 3 JJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)O3)cc1 61930279 ROSCDGNSFLDDOY-FQEVSTJZSA-N 457.408 4.548 0 3 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCc1ccccc1OC 4075971 NUZTVHAWBKUUDQ-VPUSJEBWSA-N 473.573 4.568 0 1 JJAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(F)(F)F)c2)cc1 13761495 YLUYDFCTBUPYGJ-RUZDIDTESA-N 484.426 4.841 0 1 JJAF C[C@H](NC(N)=O)c1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1 13800134 WYLUCLAWPOGJLR-FGEFZZPRSA-N 461.305 4.554 0 1 JJAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc4ccn(C)c34)c(Cl)c2)CC1 13862553 RINLDUKDNNFJSS-VQHVLOKHSA-N 453.995 4.687 0 1 JJAF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@]4(O)C(C)(C)C(=O)CC[C@@]24C)O3)cc1 14856142 XKDGQMPLQPRTCS-ZYEMSUIVSA-N 452.547 4.546 0 1 JJAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1Cc1ccccc1 15953884 JYYNMCKZCHIFIR-BVAGGSTKSA-N 455.945 4.706 0 1 JJAF biogenic Cc1cccc(N2CCN(C[C@@H](O)COc3cccc(C(=O)CCc4ccccc4)c3)CC2)c1C 28636601 ASNAPVUCVQMNNL-HHHXNRCGSA-N 472.629 4.681 0 1 JJAF Fc1ccc(Cn2c(NC3CCN(CCNCc4ccccc4)CC3)nc3ccccc32)cc1 29559500 LLQAFBPPLSGJNB-UHFFFAOYSA-N 457.597 4.890 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccccc3C(F)(F)F)C2)n1C 34443147 KYPWROFHQUYOCS-BTYIYWSLSA-N 463.529 4.553 0 1 JJAF Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3SCC(=O)N(C)C)c2n1 43076744 BKFZIYZKRHILKM-UHFFFAOYSA-N 482.009 4.751 0 1 JJAF CCCCCN1CC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)C1 45230403 OCFKMJPRNQJUMM-FQEVSTJZSA-N 483.556 4.501 0 1 JJAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c2ccccc21 45285460 GQZHKIYCZBNCJW-UHFFFAOYSA-N 477.586 4.824 0 1 JJAF O=C(c1ccccc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 45349149 SYBJODHWLDQERO-UHFFFAOYSA-N 487.567 4.941 0 1 JJAF COc1cc([C@@H]2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc(OC)c1OC 49115926 LHVVNGFUFWQHPM-FQEVSTJZSA-N 472.497 4.880 0 1 JJAF CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)cccc4Cl)ncn3)cc2)CC1 52961780 BEHOVGWUVGMGHL-UHFFFAOYSA-N 486.407 4.947 0 1 JJAF CCCCN(CC)c1nc(NCc2cccc(OC)c2OC)nc(Oc2ccc(OC)cc2)n1 82066171 WAVBABHCRLXNGK-UHFFFAOYSA-N 467.570 4.928 0 1 JJAF CC(C)c1nc2c(NCCc3c(Cl)cccc3Cl)ncnc2n1CCCN1CCCC1=O 82189861 FUUGYAIWSPJWHK-UHFFFAOYSA-N 475.424 4.924 0 1 JJAF CCc1ncc2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C(F)(F)F)cc1 95603885 LSSTXGBPYGAOAB-ZJSXRUAMSA-N 470.539 4.941 0 1 JJAF CCCOc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)nn3)n2)cc1 96928777 PMPMURUGPQUOHD-UHFFFAOYSA-N 464.909 4.999 0 1 JJAF Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)nc5)no4)cc-3n2)c1F 103268792 TZLUKZKODKJDPM-UHFFFAOYSA-N 458.350 4.840 0 1 JJAF COc1ccc(Br)cc1[C@H]1C2=C(O)CCCC2=NC(C)=C1C(=O)OC[C@@H]1CCCO1 104047417 RCDOBKVMPAKDPN-YCRPNKLZSA-N 476.367 4.988 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 144818153 WTLRLGKCICAPGI-UKILVPOCSA-N 473.544 4.859 0 1 JJAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F 147609257 GBCXYOCSGZXBNP-UHFFFAOYSA-N 483.538 4.519 0 1 JJAF O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 147780891 LOSHORMGXMXYQC-HSZRJFAPSA-N 452.558 4.559 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\C=C/C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 169292864 ROFAAPRTXVOLLR-OHSQRWGMSA-N 475.651 4.652 0 1 JJAF NCC[C@@H](C(=O)NCc1ccc(F)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1 169349939 AWQUIYNPVXQIKV-MHZLTWQESA-N 459.609 4.703 0 1 JJAF CC(C)c1cnc(N)nc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 169704701 LEXLDXIEJNLCIZ-UHFFFAOYSA-N 469.471 4.848 0 1 JJAF Cc1noc(-c2ccccc2C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cccc(C(F)(F)F)n2)C3)n1 226043072 CXTRPQFEAHFOJF-MPGHIAIKSA-N 458.440 4.531 0 1 JJAF CCOc1ccc(-c2nc(NC(=O)C(C)(C)N)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 299850675 CPYXYBXDSWDIHW-UHFFFAOYSA-N 471.579 4.577 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299877240 GYCDDCWJVIIVMT-KYPHJKQUSA-N 487.987 4.884 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299878163 IMBWUWCETDKKEU-BDRMCPCVSA-N 483.447 4.995 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@]56CCc5ccccc56)[nH]c4c3)cc2)CC1 586889338 MQNWIPDOKQMKIH-HVNZXBJASA-N 491.639 4.934 0 1 JJAF COc1ccc(-c2nc3cc(C)cnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948284 MXFIIPBEPSJJTN-UHFFFAOYSA-N 473.352 4.505 0 1 JJAF Cc1c(Br)cnc2[nH]c(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)nc12 586954860 JHVAAHVJLXWZMK-UHFFFAOYSA-N 477.428 4.721 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(Br)c(F)cc2[nH]1)c1ccc(Br)cc1 586984565 GVKIICSZBOSFFW-CQSZACIVSA-N 455.125 4.647 0 1 JJAF CCn1nc(C)c(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587432094 MYDUVNFUZIVBAB-NFQMXDRXSA-N 454.530 4.870 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cnc(N3CCN(Cc4ccccc4)CC3)s1)CC2=O 587494405 JVIRJWMCSRREFB-QHCPKHFHSA-N 463.603 4.830 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccc(Cl)cc2Cl)nn1 587543412 KJUUHEFYRIDZBF-KNQAVFIVSA-N 454.269 4.983 0 1 JJAF COCOc1cccc([C@]2(c3ccccn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588655 RFPPOFFSAFVIAP-SHQCIBLASA-N 455.466 4.675 0 1 JJAF O=C(O)c1ccc([C@]2(Cc3ccccn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587589369 VCPXLVUUUHMYET-HOFKKMOUSA-N 453.450 4.585 0 1 JJAF COc1ccc2[nH]c(C)c(Cc3c(C)[nH]c4c3c(Br)cc3n[nH]cc34)c(=O)c2c1 587624178 ZECPBZWMEZNRCN-UHFFFAOYSA-N 451.324 4.864 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1Br 587679325 QKMLZBZKVGHEAA-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(Cl)c(Br)cc12 587681658 QWABIVJOTLTJMV-GJEGPGMTSA-N 474.555 4.734 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2C(F)(F)F)N1 587709644 BYPJMMLWUBMDEZ-XYZCENFISA-N 466.294 4.634 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587761090 OHCILMALKPUHAS-QKFKETGDSA-N 459.359 4.804 0 1 JJAF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](COC(C)=O)[C@H]4NC(C)=O 653745001 NPLPEXCRJVVEQK-GLDHDPNSSA-N 461.643 4.646 0 1 JJAF O=C(O)CCC[C@@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631271 KDJAEKRMOVMQBQ-XUZZJYLKSA-N 473.447 4.836 0 1 JJAF NC1=C(c2ccccc2)[C@@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962710582 LXJMSFAWNQHIBB-HYBUGGRVSA-N 454.423 4.528 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](Cc2ccncc2)(c2cccs2)N1 962922321 COVGCBJZCPYCML-JYFHCDHNSA-N 458.539 4.726 0 1 JJAF COC(=O)Cn1cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962960378 UFOCSSNGDMUNED-QHCPKHFHSA-N 458.480 4.574 0 1 JJAF C[C@]1(Cc2nc(-c3ccc(F)cc3)no2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172017 KOQZKDHWQIAWHS-OXQOHEQNSA-N 469.822 4.605 0 1 JJAF CC1(C)Cc2[nH]nc(C(F)(F)F)c2[C@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963172725 DVYAJJKULSEYGS-KZULUSFZSA-N 481.824 4.916 0 1 JJAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(C(C)(C)O)C2)cn1 1772657021 SQQDGGNQFICWGU-UHFFFAOYSA-N 486.494 4.810 0 1 JJAF COc1ccc2nc(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](CC(=O)O)CC5)nc4)nc3)[nH]c2n1 1857553003 HHGMJIGYHYABBL-RHNCMZPLSA-N 459.506 4.503 0 1 JJAF CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)O3)cc1O 1857744367 ZNONRWMENUEMDO-ZWAQFZTDSA-N 480.601 4.944 0 1 JJAF O=C(O)c1cccc(-c2cn(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)c1 1857745413 JVAKCXMEKNUNQE-UHFFFAOYSA-N 467.329 4.856 0 1 JJAF CCOc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1 1857760286 SKUJGAAEAUWXHM-UHFFFAOYSA-N 454.544 4.806 0 1 JJAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@@H]12 2356575189 FEVCNFNUZYJNNU-UDGTXWIHSA-N 498.616 4.785 0 1 JJAF CC[C@H](C)C(=O)[C@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@@H]3O[C@H](C(C)(C)O)CC[C@@]3(C)[C@H]1C2=O 2356640074 NZUVNIFDHVYNAE-QSSLQJQUSA-N 488.621 4.885 0 1 JJAF CC(=O)OC1=C(C)[C@@H]2[C@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H](O3)[C@H]2[C@H](C(C)(C)OC(C)=O)C1 2356661551 GHLREYLPKHABCF-VRGRRPLPSA-N 462.583 4.637 0 1 JJAF COc1ccc([C@@H](CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 13661655 TWAJBMAJPYTONW-RUZDIDTESA-N 462.590 4.762 0 3 JJAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 2489097 RPYCCYVSTKZJKT-XMMPIXPASA-N 495.689 4.986 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4038212 LSRDGZYKOGHRIY-VPUSJEBWSA-N 462.638 4.570 0 1 JJAF Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O 13443095 GZLJPUCPCFLUMH-DEOSSOPVSA-N 467.525 4.530 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CSC(=S)SCC(=O)O 15956759 IKRAHARPUOQISU-UXNRSBQYSA-N 496.716 4.654 0 1 JJAF biogenic COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCc1csc3ccccc13)CC2 28086940 XBQXXZAIDXIILE-UHFFFAOYSA-N 466.647 4.800 0 1 JJAF CC(C)CCn1c(Cn2c(=O)n(Cc3ccccc3C(=O)O)c3ccccc32)nc2ccccc21 28569620 JDGHYRMGWWQEDW-UHFFFAOYSA-N 468.557 4.994 0 1 JJAF Cc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(CN4CCCCC4)CC3)c3ccccc3)ccc12 28957285 ZSKBHMSNEYMOCJ-HHHXNRCGSA-N 472.633 4.672 0 1 JJAF CSc1cccc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)c1 45168763 DWYRBSKEYKLTMP-UHFFFAOYSA-N 471.364 4.598 0 1 JJAF CCCCCN1CC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 45196432 FTOPEIFYVHWIBB-FQEVSTJZSA-N 483.556 4.501 0 1 JJAF COc1ccc([C@H]2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1 53243202 BFMZMSOVKUBSHF-MRXNPFEDSA-N 469.202 4.615 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 82066636 PQLYDJUTQQYBBT-QZTJIDSGSA-N 479.581 4.784 0 1 JJAF COc1ccc(CNc2nc(NCCCOC(C)C)nc3cc(OC)c(OC)cc23)cc1OC 82126254 ATGNMIFKUPNBSC-UHFFFAOYSA-N 470.570 4.503 0 1 JJAF CSCC[C@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NCc1ccc(F)cc1 82195460 XHBPJDWREZYVKA-FQEVSTJZSA-N 472.611 4.758 0 1 JJAF CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 95579813 CTJRRDKOXVXXEW-RNMWKOHKSA-N 474.992 4.858 0 1 JJAF CC(C)(C)n1nnnc1[C@@H](Nc1ccc([C@]2(C)NC(=O)c3ccccc3N2)cc1)c1ccc(F)cc1 96909902 POEXTABAHPVQBN-HOFKKMOUSA-N 485.567 4.797 0 1 JJAF Cc1ccc(C(=O)N2CCC(c3ccncc3)CC2)cc1C(=O)Nc1ccc(N2CCCC2)nc1 143577004 DJUMVUUODPKNKI-UHFFFAOYSA-N 469.589 4.657 0 1 JJAF Cc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 169359962 UTGCTLYSNFFEBO-XPWALMASSA-N 462.550 4.644 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1C(=O)N(C)C 169695523 JYTSUBUYJDFHCX-DHIUTWEWSA-N 474.582 4.615 0 1 JJAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(C)(C)C)c2)n(-c2ccccc2Cl)n1 169707134 UEUFCPVOZVPASB-QAPCUYQASA-N 450.970 4.811 0 1 JJAF COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn([C@H]5CCCCO5)c4)nc3c2)c1 204144314 RVNHZXXYNAWXJQ-HHHXNRCGSA-N 489.576 4.730 0 1 JJAF COc1cc(OC)cc(N(C/C=C\c2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204161866 DULFLBNKXBAPSF-XQRVVYSFSA-N 479.544 4.689 0 1 JJAF CN1CCN([C@]23C[C@H](NCCCN4CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 299845123 NNVXQGDDNWNOSQ-RTMXLORFSA-N 486.748 4.798 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 299887409 YUGIEWVPDZQRAO-FSODHHQYSA-N 453.341 4.748 0 1 JJAF COc1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948728 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474.598 4.649 0 1 JJAF CC(C)[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 14973367 XXUIMTBEAXONLM-NRFANRHFSA-N 465.660 4.856 0 1 JJAF in-vitro CCN(CC)CCCOC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)OCCCN(CC)CC)ccc1-2 27524864 SUROOLDDMUHCSC-UHFFFAOYSA-N 494.632 4.675 0 1 JJAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O 28525085 GGQRUDKBZGUEAN-NDEPHWFRSA-N 477.532 4.785 0 1 JJAF COc1ccc(C(=O)Nc2nc(NCc3ccc(Cl)cc3)c3ncn(C(C)C)c3n2)cc1 28642168 MYPJEWVNJIBZCC-UHFFFAOYSA-N 450.930 4.934 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(c6ccccc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 40429780 LDFIPGKYVVIFCC-VZCLVPMLSA-N 452.683 4.552 0 1 JJAF CCN(Cc1cc(-c2ccc(F)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1 66111976 PQOBPLIIADMJMH-UHFFFAOYSA-N 462.521 4.949 0 1 JJAF CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(F)cc2)n2c1Cc1ccccc1C2 66251551 IVPXJJIXPOAQMQ-UHFFFAOYSA-N 465.525 4.739 0 1 JJAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1[C@H]1CCCC[C@@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1 72178692 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COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2SC(C)=O)cc1 3784693 DXXOSEVEVUWTFG-RBBKRZOGSA-N 480.552 4.597 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4310290 JSNOHPXTYDLZRN-FKPGQJDZSA-N 451.325 4.644 0 1 JJAF COC(=O)c1cccc2c1c(C(=O)CCCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C 13776672 GWSHLSXPHSDTOP-UHFFFAOYSA-N 489.576 4.844 0 1 JJAF COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1OCCN(C)C 13806257 GHQNRRDUAUSWGE-UHFFFAOYSA-N 454.546 4.668 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCCc4ccccc43)C(F)(F)F)cc12 13977558 SEXWDRQEUDFISX-HJPURHCSSA-N 460.452 4.629 0 1 JJAF COCCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581304 LWNHPIKNPAVHRZ-UHFFFAOYSA-N 466.528 4.711 0 1 JJAF CN1CCN(Cc2cc(Nc3nc4ccc(Oc5ncnc6[nH]ccc56)cc4[nH]3)ccc2Cl)CC1 23359462 LHXBUGCZCPLCBE-UHFFFAOYSA-N 488.983 4.771 0 1 JJAF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O 28525086 GGQRUDKBZGUEAN-MUUNZHRXSA-N 477.532 4.785 0 1 JJAF 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O=S(=O)(Nc1cccnn1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1 95584615 KXCSWZYVAOQRQO-UHFFFAOYSA-N 474.329 4.834 0 1 JJAF CC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1 117682317 ZEWPRVBMQMQROZ-UHFFFAOYSA-N 456.598 4.669 0 1 JJAF Cc1c(-c2cccc(=O)[nH]2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21 118095281 QUHDKZCVXSMVCQ-UHFFFAOYSA-N 485.563 4.699 0 1 JJAF C[C@@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@H]1C(=O)O 145504194 NSFSMKAKFCJEGY-YSGRDPCXSA-N 464.543 4.794 0 1 JJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@H](NC(=S)Nc1cccc(Cl)c1)CC(C)(C)O2 169340014 APLLPBVWGMCMEK-QGZVFWFLSA-N 454.017 4.690 0 1 JJAF CCCOc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 169693987 IUPOQXOLHBMAKG-WOJBJXKFSA-N 480.542 4.500 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@H](Cn5ncc6ccncc65)C4)cc23)ccn1 200856940 IFSBLPPYBHEATN-GCJKJVERSA-N 465.561 4.667 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(Cc2ccccc2F)C1=O 201220305 ORPIWYRXERLIPR-XMJNPIQJSA-N 475.608 4.852 0 1 JJAF COc1ccc2c(c1)N(CCCn1cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn1)CC2 201560271 PBMOUFQHXWYBNB-UHFFFAOYSA-N 457.534 4.560 0 1 JJAF COc1cc(OC)cc(N(Cc2cccc(N(C)C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219336605 ZRDNUCXRIXLMNC-UHFFFAOYSA-N 495.587 4.847 0 1 JJAF CN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 299827521 KNNFNZWUUKLWQS-UHFFFAOYSA-N 475.004 4.928 0 1 JJAF C[C@H](NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 299885890 WGICWHCCPKBFOU-HRRBBWQUSA-N 486.616 4.687 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)nc(Cl)c2[nH]1 586938046 UGGBUWSYVIJWCG-LBPRGKRZSA-N 459.424 4.654 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 586984691 OQSNWUKWMPQTCT-LBPRGKRZSA-N 472.568 4.556 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nc(Br)ccc4Cl)[nH]c3c2)cc1 587005199 BYAFFOPPQUSTSD-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(I)cc1)[C@@H](C2)C3=O 587429825 XBMYWPZTRMDFRR-WMZHIEFXSA-N 468.290 4.991 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587585907 IINFOBMUQGTBDY-IGKIAQTJSA-N 455.466 4.675 0 1 JJAF CC(=O)Oc1ccc(Br)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587678116 NEHYIDNTVYPDON-DYBLOJMWSA-N 457.137 4.900 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2N2CCN(C)CC2)N1 587695903 SLNVTPKFPVEOSS-ZSEKCTLFSA-N 452.799 4.617 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)cc2F)N1 587737651 GEVGMWAVSMBHNB-ZKANADHPSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)N1 587761052 NMSDJDGFUSUWGB-CYULLINESA-N 457.343 4.557 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1cc(Br)c(C)n1 587856615 OBKDUFJHVXQAHD-UHFFFAOYSA-N 458.143 4.863 0 1 JJAF Cc1c(F)ccc2c1[C@@H](c1cc(Cl)ccc1OC(=O)c1nn(C)cc1Br)NCC2 962297628 KGCGAMXRQCVRHY-LJQANCHMSA-N 478.749 4.738 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(F)c2F)c2ccsc2CCN1Cc1cccnc1 963002397 ZUPNVZNTLLJOAM-QHCPKHFHSA-N 464.484 4.955 0 1 JJAF 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C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC=C2CC4=CC[C@H](O)C(C)(C)[C@@H]4CC=C2[C@]1(C)[C@@H]3O 2356731939 NCIXQRWCRJCZCC-CGRKWFEISA-N 484.677 4.664 0 1 JJAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1F 773487 UJXAYHGPAQQPDW-CQSZACIVSA-N 451.267 4.550 0 1 JJAF CCCCN1CC(=O)N2C[C@H](c3ccc(OCCC)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131782 HUGIYANJCZRYIW-ONOMSOESSA-N 489.616 4.797 0 1 JJAF biogenic CN(C)C(=O)[C@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 13834145 UJIARGNAZVDZNC-HSZRJFAPSA-N 470.525 4.887 0 1 JJAF O=S(=O)(NCCN(Cc1ccco1)C1CCCC1)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581221 SHWMJDLORHKBBR-UHFFFAOYSA-N 489.541 4.738 0 1 JJAF O[C@@H](CNCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22924759 LWPSLBQTDYKNEJ-LJAQVGFWSA-N 493.642 4.645 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@@H]3C[C@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O 26670216 ZUXJOYPLVRUXPM-AOYPEHQESA-N 485.047 4.819 0 1 JJAF CC(C)NCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O 40404549 YNNJYRPLVQZFTC-UHFFFAOYSA-N 475.464 4.632 0 1 JJAF COc1ccc(N2C(=O)N[C@]3(C[C@H]3c3ccc4cccc(OCc5ccccc5)c4n3)C2=O)cc1 73224273 WKNJCBXQAFCCBV-DWACAAAGSA-N 465.509 4.805 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(C)C 82082464 BCSLSESUTSNMFQ-QFIPXVFZSA-N 473.687 4.660 0 1 JJAF COc1ccccc1CCNc1nc(NCCc2ccc(O)cc2)c2cc(OC)c(OC)cc2n1 82128215 YMPIRIXJMWBQHN-UHFFFAOYSA-N 474.561 4.670 0 1 JJAF O=c1oc2ccc(Cl)cc2cc1-c1csc(N2N=C(C(F)(F)F)C[C@@]2(O)C(F)(F)F)n1 95592762 GVOXPYXPXOYJCT-OAHLLOKOSA-N 483.777 4.949 0 1 JJAF CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CN3CCC(C(C)(C)O)CC3)cc2C1 96174218 WSVOJMJIZYPEOS-HHHXNRCGSA-N 476.661 4.698 0 1 JJAF CCc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 100269966 FVVMHPVCZCTJNB-VXKWHMMOSA-N 490.537 4.625 0 1 JJAF COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2ccnc(NCCc3ccc(F)cc3)n2)cc1 206777435 SZMXZVLYUZHUBX-JOCHJYFZSA-N 451.546 4.744 0 1 JJAF Cc1c(Cl)cccc1-c1noc([C@@H]2CCN2C(=O)c2cc(Cl)ccc2-n2nccn2)n1 218063629 HAOGPYPOEIIKFU-SFHVURJKSA-N 455.305 4.520 0 1 JJAF COc1nccc(NS(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)nccc3c2)n1 225089505 CPAANGSUVZPUEI-UHFFFAOYSA-N 490.463 4.529 0 1 JJAF CC(C)(O)[C@H](O)[C@H](O)C[C@H](CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255272825 VFAVAJMDEDOYNT-GPWRYVIMSA-N 490.725 4.652 0 1 JJAF O=C1O/C(=C\c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c2ccccc21 586906790 RDHHDGBDQKWZSZ-NDENLUEZSA-N 451.891 4.686 0 1 JJAF Cc1nc2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc2cc1Br 586958163 DLQPHJCSTNNCCP-QHCPKHFHSA-N 457.191 4.532 0 1 JJAF O=C(c1ccc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2c1)N1CCN(CCO)CC1 587050746 LVGAXGWKAOYZJU-UHFFFAOYSA-N 485.371 4.547 0 1 JJAF O=c1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587055766 LWTUQLMSGYTQBX-UHFFFAOYSA-N 469.372 4.579 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc4c(cc3[nH]2)OCCCO4)CC1 587090897 BJRQCEBPYSTJHP-UHFFFAOYSA-N 471.476 4.529 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Cl)ccc2O1 587332770 RYIILUKPATXBFX-QPPBQGQZSA-N 452.821 4.800 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335336 HCNGNJKKPABFGQ-MIINIPRZSA-N 453.510 4.906 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587377262 RDJQQLDBFFOKKP-HFZDXXHNSA-N 492.528 4.949 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)cc1SCCS(C)(=O)=O)CC2=O 587482247 CPRYAQRSTGTKOS-IBGZPJMESA-N 499.448 4.950 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(O)nc3)c(=O)c3ccccc23)c(O)c1 587661535 SDBDSDSBKFHGBG-UHFFFAOYSA-N 486.572 4.965 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)(c2ncc[nH]2)N1 587684409 WJGZXZGCPOESCA-NSPYISDASA-N 465.164 4.900 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(Cl)nc2[nH]1 587788285 VQXPQOFCOIUQHA-UHFFFAOYSA-N 455.854 4.585 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(S)nc3ccccc23)(c2nccn2C)N1 587843243 HRLJGJUNEKBAQH-NPMABZOXSA-N 483.410 4.985 0 1 JJAF COC(=O)c1ccc(-n2c(OC(C)(C)C)cc(Cc3ccccc3)c2O)c(O[C@@H]2CCOC2)c1 587924573 DDGCGXAADIUXLQ-OAQYLSRUSA-N 465.546 4.905 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C=C(NN(C)c3ccc(C(F)(F)F)cn3)CCC1)N(C)[C@H](C)C2 962561746 DXJGWHLXMWNLEW-GYCJOSAFSA-N 476.543 4.898 0 1 JJAF CCOC(=O)c1ccccc1[C@]1(c2ccccc2OC)NCCc2cnc3c(OC)cccc3c21 963055802 LPZDQPQGBYBMDH-GDLZYMKVSA-N 468.553 4.866 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccccc2[C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)CC1 963093504 BVARKSHJKQYVDA-BWKNWUBXSA-N 451.586 4.993 0 1 JJAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccccn1)[C@@]1(C2)c2ccc(F)cc2C[C@H]2CCCN21 963114198 SHLSNSBWWJCUPH-JBEHBBEPSA-N 469.626 4.705 0 1 JJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cncc(-c3ccncc3)c2)CC(F)(F)C1 1772600234 SODWETVQHIJQOS-SFHVURJKSA-N 456.880 4.533 0 1 JJAF COCCn1cc(-c2ccc3cnc(Nc4ccc(-c5cnc(C)n5CO)cc4OC)cc3c2)cn1 1772656171 HDMNFZUHDCOYRR-UHFFFAOYSA-N 484.560 4.619 0 1 JJAF CCOC(=O)c1cc(OC)c2cccc(CN3CCCCC[C@]3(C)C(=O)NCC(C)C)c2c1 1857594094 NGOHEDPELFWRIU-HHHXNRCGSA-N 454.611 4.932 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2C)cc1 1857608760 DBSQLAJVHSGXQS-XPWALMASSA-N 489.659 4.885 0 1 JJAF CCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2cc3sc(Cl)cc3n12 1857747433 OBWMGFFKQLJECV-UHFFFAOYSA-N 472.039 4.601 0 1 JJAF CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)oc2ccccc2c1=O 3875238 ZOROCKTULVQQGN-KRWDZBQOSA-N 452.507 4.504 0 1 JJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055913 FASNTVJUKHNWIA-LILQGFIGSA-N 497.792 4.857 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152960 FVBJWVHGZUNUMP-APAYAGTCSA-N 450.579 4.720 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 4202158 QEVSSIDKGGQSPJ-VPUSJEBWSA-N 487.600 4.777 0 1 JJAF CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@@H](C(=O)O)CC3)ccc(C(C)=O)c1CO 26144305 AEWRVVLKZHESHF-AREMUKBSSA-N 484.589 4.913 0 1 JJAF C[C@H](Cc1ccccc1)NCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1 26499393 BLNGFTRVGIFKIR-QGZVFWFLSA-N 492.505 4.991 0 1 JJAF COC(=O)[C@@H](Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)O 27095189 VDQRCWMYDWTXDN-NRFANRHFSA-N 454.563 4.910 0 1 JJAF NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 28102418 RXXJCAFIVBRMFT-UHFFFAOYSA-N 498.414 4.816 0 1 JJAF CCCCO[C@H]1CCCC[C@@H]1N(C(=O)NCCCOc1ccc2[nH]c(=O)ccc2c1)C1CC1 29253658 QIVIRSSDWXJPFF-ZEQRLZLVSA-N 455.599 4.599 0 1 JJAF O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1 33480834 PYSKNEZUPXNSTG-KCWPFWIISA-N 479.573 4.631 0 1 JJAF COc1cccc(-n2cc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)nc2-c2ccc(C)cc2)c1 40406141 JFAUXWSKAIYVEJ-UHFFFAOYSA-N 492.583 4.695 0 1 JJAF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(-c3ccccc3)cc2)C1 82153828 QQTKXXHLHLJMOO-SFTDATJTSA-N 456.590 4.765 0 1 JJAF CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)s1 84689414 UGIYRAGOOGZCKG-UHFFFAOYSA-N 471.486 4.564 0 1 JJAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1 95701654 AOJFCTBUJGGREB-OREGWCPLSA-N 498.689 4.545 0 1 JJAF CC1(C)c2cc(N3CCC(N4CCCCC4)CC3)ncc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114803150 YIEMGHPISIKJBA-UHFFFAOYSA-N 453.590 4.760 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 118914173 KOYNICXFSFFIPU-NNUOTDHBSA-N 452.591 4.589 0 1 JJAF endogenous,in-man CC1=C(CC(=O)N(C)CCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 144009109 IGSIKGLMOVHGFS-PAPQCVEESA-N 454.611 4.691 0 1 JJAF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(F)cc1 169337426 NDSRCZAAYREZTB-KPKJPENVSA-N 465.477 4.743 0 1 JJAF O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 205030943 NGLSLPSSSLAXOR-JOCHJYFZSA-N 470.548 4.698 0 1 JJAF O=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3nccc(N4CCN5CCC[C@@H]5C4)c3cc21 206877358 UXFJNCWTMMBXIF-HXUWFJFHSA-N 481.625 4.846 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2cnccn2)[C@H]1c1ccccc1 218476090 QYWXYYMFRNTAGG-OAQYLSRUSA-N 484.869 4.517 0 1 JJAF Cc1cc(CN(C2CCC2)[C@H](CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O 225151937 AJOMCHZZJNMEHT-HSZRJFAPSA-N 499.007 4.747 0 1 JJAF CCC/C=C\C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 255259581 PNTPDGTTXNRVPQ-XDKZQAJASA-N 480.645 4.862 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)N=C3C[C@H](C)[C@@H](C(=O)OC)C(O)=C32)ccc1O 299885363 VJTDXLDFXVLRFL-GTUCUNSHSA-N 471.550 4.586 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 299887639 ZENRMYLUYGIYJQ-NTVXNNAISA-N 492.660 4.533 0 1 JJAF O=C(O)c1cc(Br)cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12 587000853 SOJZUIHISBIMRH-OWOJBTEDSA-N 480.112 4.728 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(Cl)nc2[nH]1)OCc1ccccc1 587205066 WVZGEZLLDWAZFM-IBGZPJMESA-N 464.909 4.712 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@]5(N)CCc6cc(OC)ccc6C5)[nH]c4c3)o2)cc1 587247662 WOYITRXURVHWKY-HHHXNRCGSA-N 467.529 4.640 0 1 JJAF O=C1c2ccc(O)cc2OC2([C@H]3C[C@H]2CN(C(=O)OCc2ccccc2)C3)[C@@H]1c1ccc(F)cc1 587337695 MIZREBKOVDYIAC-ZYLNGJIFSA-N 473.500 4.918 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347808 QDIPIKHDBWXULC-LEAFIULHSA-N 487.483 4.789 0 1 JJAF CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1[C@]31CC(=O)c2cc(C)cc(N)c2O1 587395392 QPMGXAZQFGGURP-MUUNZHRXSA-N 466.493 4.897 0 1 JJAF C[C@@]1(CC(=O)Nc2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540134 KYZGXEBMYGGRIH-OFNKIYASSA-N 468.303 4.904 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587711955 YURNXUAIPXGGAT-YBTHPKLGSA-N 484.291 4.716 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CC[C@H]2N(C(=O)OCc2ccccc2)C1 587765161 BQQFUKJRJZVMHX-ZKFCOSFDSA-N 459.359 4.749 0 1 JJAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587765868 URHWHGIXUFGQPH-RNODOKPDSA-N 458.331 4.574 0 1 JJAF COCOc1cccc([C@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587770479 AGBNUAQPZNRLEP-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587794829 HCFUEZBOZCFHTL-WNSKOXEYSA-N 462.359 4.771 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803718 BOZDDSOEFRCUJN-LFPIHBKWSA-N 470.338 4.651 0 1 JJAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)N3CCOCC3)c2)cc(-c2ccc3occ(C)c3c2)n1 653767426 QIBSTRWEIHFFEI-IBGZPJMESA-N 486.572 4.917 0 1 JJAF COc1ccc2c(c1)[C@](c1ccccc1)([C@@H](C)N1C(=O)c3ccccc3C1=O)N(C(C)C)CC2 962095686 WDQDUILTEFCIHV-ACSYHNTCSA-N 454.570 4.890 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(C[C@@H]2NC(=O)c2ccc(C)cc2)NCCc2ccc(F)c(C)c21 962300198 PIQBHXBQMSSUKI-NEKDWFFYSA-N 460.549 4.724 0 1 JJAF COC(=O)c1ccc(COc2ccc([C@@]3(C)c4c(ccc(OC)c4OC)C[C@@H](C)N3C)cc2)o1 962640437 QTTFFXQCAQELQM-CRYYWNKWSA-N 465.546 4.802 0 1 JJAF COc1cccc([C@@]2(c3ccccc3CN3CCCCC3)NCCc3nc4ccccn4c32)c1 962983277 BKWKWIYFJNWAFJ-LJAQVGFWSA-N 452.602 4.766 0 1 JJAF COc1ccccc1CC[C@@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963554175 SPWBUOKYIYQINI-NVQXNPDNSA-N 496.401 4.947 0 1 JJAF O=C(NN1C(=O)CCS[C@@H]1c1cccc(Cl)c1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772597336 FCIHTQJKLBIFKI-HXUWFJFHSA-N 481.883 4.509 0 1 JJAF CC(C)CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772610081 VUOHHRCTQZELNM-UHFFFAOYSA-N 484.469 4.615 0 1 JJAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)N(C)C(C)C)ccc3C)cc1CC2 1772648793 RHTICQPQFPGNQI-UHFFFAOYSA-N 469.585 4.908 0 1 JJAF COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2NC(=O)c2ccccc2)cc1 1772655600 RBSWCVIOYHIWNL-RQZHXJHFSA-N 469.522 4.948 0 1 JJAF COc1cc([C@@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O 2356469714 YHOYRZLJSAAOGW-UIOOFZCWSA-N 454.519 4.725 0 1 JJAF CC[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1CC=C(C)C[C@H](C)C[C@@H](C)C[C@H](C)C(=O)CC(=O)O1 2356698688 KJKRQOTYPMAJRP-LFRHLWDZSA-N 482.702 4.687 0 1 JJAF COC(=O)[C@H](C)[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356713326 FNDRZDUMEXJAGR-UHKLTQSQSA-N 482.573 4.610 0 1 JJAF COc1cc([C@H](CCN2CCCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC 13661275 MYPRSTFAEQYVRH-IBGZPJMESA-N 497.588 4.762 0 3 JJAF Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 61923052 UTGCTLYSNFFEBO-DNVJHFABSA-N 462.550 4.644 0 3 JJAF COc1ccc([C@H](C(=O)NC2CCCCC2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95569704 SLQLDXBHWMZOMU-RUZDIDTESA-N 457.530 4.703 0 3 JJAF COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)c1 763186 MSWOZPDHRCFNSS-ZCYQVOJMSA-N 492.616 4.571 0 1 JJAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1S)CC(C)C 3775326 NTHQBGHXUNFFKL-RXVVDRJESA-N 496.595 4.681 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOc2ccccc2)c1 4153947 PEWGAXLVCOTUCK-AHKZPQOWSA-N 474.557 4.771 0 1 JJAF CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)c3cccc4cccc2c34)CC1 27986969 PPVDAAUUVUIOTL-UHFFFAOYSA-N 471.601 4.724 0 1 JJAF Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ncccn1)C2 55120007 PZEOLYOKWKISMG-UHFFFAOYSA-N 455.543 4.644 0 1 JJAF O=C(NC1CCC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72110891 GZOUIMXMENCWQZ-DNQXCXABSA-N 479.536 4.523 0 1 JJAF 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NHYCKHYGOKLDDD-UHFFFAOYSA-N 466.603 4.638 0 1 JJAF Nc1nc(=S)[nH]c2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1 64513113 YHPBCZFCBFDPJY-UHFFFAOYSA-N 474.571 4.528 0 1 JJAF O=C(NC(=S)Nc1ccccc1Cl)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 71281482 KNUPFZSFBCKBNV-UHFFFAOYSA-N 464.934 4.588 0 1 JJAF CCOc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sc1C(=O)N1CCC[C@@H](C)C1 72123592 HCVSOJQZDUYODJ-CQSZACIVSA-N 465.583 4.504 0 1 JJAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82187984 WHGZIXAVCXGXKD-MRXNPFEDSA-N 498.509 4.744 0 1 JJAF COc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H]2CCCC[C@H]2N3)cc1 82205651 HYAJMKVJPYVCEO-JWQCQUIFSA-N 482.584 4.741 0 1 JJAF CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3nccc(-c4cccnc4)n3)c2)cc1 87723488 GHUJSZOCHDRKQD-WEVVVXLNSA-N 494.555 4.640 0 1 JJAF Cc1c(-c2ccccc2)c(O)c(C2=CS(=O)(=O)c3ccccc3N2)c(=O)n1CCC(C)C 100084550 KVPQVPOHPFZJAN-UHFFFAOYSA-N 450.560 4.773 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]1[C@@H]2C 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COc1cccc(-c2ccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(Cl)c2)c1 587051237 BEYOAVQRQCOOEQ-UHFFFAOYSA-N 483.977 4.580 0 1 JJAF COC(=O)c1cc(Br)c2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2c1 587122781 XOTJKGKWDZZVSO-UHFFFAOYSA-N 455.190 4.554 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc12 587141006 MFWAZUJJFZTGLM-OAHLLOKOSA-N 489.798 4.887 0 1 JJAF COc1ccc(C)cc1NCCCc1nc2c(I)cnc(Cl)c2[nH]1 587228936 KRRISXMRYJJCOK-UHFFFAOYSA-N 456.715 4.578 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587608300 KVHITZCZOQGWPK-LXFBAYGMSA-N 464.429 4.540 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N1 587756194 QIORCTZXPVKQAI-FNXXIHLHSA-N 478.406 4.942 0 1 JJAF COP(=O)(C[C@]1(COc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21)OC 587846015 CLLOKDMCNYUOCQ-XOBRGWDASA-N 472.291 4.883 0 1 JJAF O=C(Nc1ccccc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1 653826100 SCWNUUZWBULIDU-UHFFFAOYSA-N 487.560 4.795 0 1 JJAF CCOC(=O)c1ccccc1[C@]1(c2ccc(CN3CCOCC3)cc2)NCCc2cc(C)c(F)cc21 962142036 DNIOPZKWWWHBLU-PMERELPUSA-N 488.603 4.581 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc31)N(C)[C@H](C)C2 962634404 VMMVWDFHMPNKLX-QXVHYRRESA-N 494.632 4.986 0 1 JJAF COc1cc2c(cc1OC)[C@](COC(=O)c1ccc(O)cc1)(c1ccc(C)cc1)N(C)[C@@H](C)C2 962637230 WAHBRYMDXHXBCG-VKGTZQKMSA-N 461.558 4.695 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(C)c(Cl)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691800 DGDNOVIASWDQIK-DENIHFKCSA-N 487.877 4.992 0 1 JJAF COc1ccc(OC)c(C2=C[C@@]3(N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c3ccccc3O2)c1 962966286 LVUKYEAAWRAXOH-NIYFSFCBSA-N 499.897 4.911 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cc(F)c(F)c(F)c1)C1CCC1 963138355 GMOHIUYVKBTZBH-KSFYIVLOSA-N 468.497 4.851 0 1 JJAF COc1ccc2c(c1OC)[C@H](C(C)(C)N(C)C(=O)OC(C)(C)C)N(C(=O)c1ccccc1N)CC2 963140970 NZDJMCQMORRINY-HSZRJFAPSA-N 483.609 4.671 0 1 JJAF COc1cc(/C=C2/C(C)=C(CC(=O)N(C)CCN(C)C)c3cc(F)ccc32)cc(OC)c1OC 1772582235 XGDYNYHQHHMANG-MTJSOVHGSA-N 468.569 4.589 0 1 JJAF CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)C(=O)O 1772584930 ZTLVQLMWISVHNO-LWTOAAFNSA-N 478.633 4.691 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN2CC(F)(F)C[C@H]2C1 1772641194 BRVAMCZNBIFERA-INIZCTEOSA-N 478.421 4.606 0 1 JJAF CNCCCN(C)C(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857752500 PDPURTHSHRGVEN-YOXRAKQZSA-N 454.611 4.595 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 2356382184 PMEKYNSLZXHRAG-WFHHURNRSA-N 466.622 4.640 0 1 JJAF COc1cc(C=C(C)c2cc(OC)c(OC(C)=O)cc2C=CCOC(C)=O)ccc1OC(C)=O 2356667383 WKYJPURGQHUAMD-UHFFFAOYSA-N 468.502 4.691 0 1 JJAF OC[C@H]1CC[C@@H]2O[C@H](CCc3ccc(-c4ccc(F)cc4)cc3)[C@@H](n3cc(C4CC4)nn3)C[C@@H]2O1 95869135 OGELFAIXZIUMOE-RSGSHXSCSA-N 477.580 4.833 0 3 JJAF CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C 8653819 BGYJFSXPRMOZJK-VWNNZZOCSA-N 455.551 4.616 0 1 JJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(c3cccnc3)CC[C@H](C)C2)C(=O)O)cc1 13445352 MNCLGSOOWQVRMZ-MPQSRKKISA-N 458.558 4.627 0 1 JJAF CCCc1nc(-n2c(C)ccc2C)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832362 HIHJVCXPNDONOB-UHFFFAOYSA-N 495.587 4.925 0 1 JJAF COC(=O)COc1c(Br)cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OC 13914590 FZJIVCCLCHWRKP-HXUWFJFHSA-N 490.350 4.551 0 1 JJAF O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CCO)CC1)c1cccc2ccccc12 14962015 ZKWUJSYYFUCRNZ-UHFFFAOYSA-N 451.570 4.873 0 1 JJAF CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 26950934 NIEKLTBCTFTKSQ-VJBWXMMDSA-N 496.652 4.736 0 1 JJAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)[C@@H](C2)N(CC2CC2)CC[C@]314 28012335 WSLMJRMDWOYIDB-QVDUQQMDSA-N 487.619 4.833 0 1 JJAF O=C(NC1CCN(C(=O)Cc2cccc(F)c2F)CC1)[C@H](c1ccccc1)C1CCCCC1 28818817 PKCLGMGHIFKRTM-RUZDIDTESA-N 454.561 4.979 0 1 JJAF O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@]12CCCO2 39071186 IKWGVSISVZBXEI-RLXMVLCYSA-N 490.596 4.640 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 45335242 KABBPVHORINYIP-GOSISDBHSA-N 459.619 4.780 0 1 JJAF Cc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)c(C)c1 58603826 VVMCHTKUHYXNNY-UHFFFAOYSA-N 465.601 4.598 0 1 JJAF CN(C)CCCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1 73198353 YCUAFUMMCRCDTQ-UHFFFAOYSA-N 488.467 4.851 0 1 JJAF CC1(C)[C@H]2CC[C@H](O)[C@@H](CC[C@H]3[C@@H](O)CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@]2(C)CC[C@H]1O 85491031 AGTWEFWCYVDEIC-ZQUQYYLESA-N 450.704 4.915 0 1 JJAF biogenic,in-vitro CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1nc(Cl)nc3ccccc13)=NC2 96172425 SLQLEIUDBHIEQG-UTKZUKDTSA-N 472.980 4.764 0 1 JJAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)[C@@H]1C5 100903447 MEJFDGHXWAVSFS-NKIORRDJSA-N 490.603 4.828 0 1 JJAF CCN(C)C(=O)c1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696396 IJYGZJSTHYLUHS-RPBOFIJWSA-N 486.568 4.845 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@H]1[C@@H]2C[C@]2(C)C[C@H]1c1c(c3ccccc3n(C)c1=O)O2 196498526 DUHDIWSVGBLULV-ZVQRSPKXSA-N 482.580 4.990 0 1 JJAF Cc1n[nH]c(C)c1S(=O)(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 261117165 IYLUZRUOKYYRTF-OAQYLSRUSA-N 496.614 4.820 0 1 JJAF CN(C(=O)c1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13 473114897 PHTMTRHOQDSCOB-YPJSVLOBSA-N 454.614 4.777 0 1 JJAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2cc1F 586969015 RXGCBOJADUPZBX-KBPBESRZSA-N 453.543 4.560 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(OCC(=O)N4CCCC4)cc3)nc3ccc(O)c1c23 586988249 OARUBJYQZRSIDE-UHFFFAOYSA-N 450.494 4.820 0 1 JJAF Cc1ccc2c3c(c4c(nc13)CC(=O)[C@H](n1cncn1)[C@H]4c1ccccc1)-c1ccccc1C2=O 587096119 DNPNBWUPQSLPLG-FIPFOOKPSA-N 456.505 4.845 0 1 JJAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(OC(C)C)c(Br)cc2[nH]1 587121190 WVRRQFZMOIHYSB-UHFFFAOYSA-N 498.303 4.537 0 1 JJAF O=N[C@H](C(=O)Nc1cccnc1)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333732 HXODFVQQNWBYNL-OROMBRFGSA-N 497.482 4.954 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546866 KEOXEZYROVLLSF-CVDCTZTESA-N 458.388 4.831 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)CC1 587585075 CHTVQJVAYIQKJO-DHLKQENFSA-N 492.528 4.745 0 1 JJAF COC(=O)COc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587591212 BNFMUQLWOOPVOJ-LITSAYRRSA-N 482.488 4.849 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723903 CTVUZBKBPSUIRR-LAJNKCICSA-N 454.311 4.769 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H](N=O)C(=O)Nc2cccnc2)N1 587739529 ALTLUGSLAHJPSE-NZCIYTFRSA-N 483.341 4.535 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587761627 BLJGQYYEKJRBKF-JCQPUDPBSA-N 472.358 4.774 0 1 JJAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587768528 DGPFIGICHYKWAZ-AIYSXCBHSA-N 456.359 4.506 0 1 JJAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(-c2cccc(Cl)c2)c1O 587944393 BMPSRPZAJNSEQY-UHFFFAOYSA-N 456.886 4.679 0 1 JJAF Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(O)cc2)c2cccc(C(F)(F)F)c2)cc1 653850983 LIENZUYNESUWTH-UHFFFAOYSA-N 464.465 4.553 0 1 JJAF COc1ccc(OC)c(NC(=O)CN(C(=O)c2ccc(Cl)cc2)c2ccccc2OC)c1 653899264 FSSIHFIHDLUKEE-UHFFFAOYSA-N 454.910 4.651 0 1 JJAF CC1(C)C[C@]2(N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2cc(Br)ccc2O1 962631406 KQRKAYZEPQZVGB-OXQOHEQNSA-N 486.284 4.751 0 1 JJAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962714131 YRDSLFUQYOZGOK-CJFMBICVSA-N 474.623 4.805 0 1 JJAF CCCCCOc1ccc([C@@]2(c3ncco3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963237180 WUUKEDZTJDMQIQ-RPLLCQBOSA-N 457.530 4.683 0 1 JJAF COc1ccc2c(=O)c(OCCCCN3CCCC3)c(-c3ccc(OC)c(OC)c3)oc2c1 1857771706 UCJCBDQKYIYUPD-UHFFFAOYSA-N 453.535 4.741 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356381826 BEFZAMRWPCMWFJ-WTTHBWPPSA-N 477.667 4.876 0 1 JJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1=O 2356729264 RKPIZVKHHGLWAO-HDLGIQCWSA-N 465.590 4.874 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1[C@H](C)C=C[C@@H](C)C(C)C 2356804648 ZIZQHLXOPLXRBJ-RPCFFSNWSA-N 488.709 4.894 0 1 JJAF COC(=O)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 15934871 TUPORYHUHGZTIH-KRWDZBQOSA-N 481.387 4.523 0 3 JJAF CCc1nc2c(OCCOc3ccc(F)cc3)cccn2c1N(C)C(=O)c1ccccc1F 61904018 LKVDNNDRABVRDA-UHFFFAOYSA-N 451.473 4.909 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 770945 LSXQXSHRPLYFAC-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCN1CCCC1 4152274 GLBNYCZOWFMOQO-UPVQGACJSA-N 473.976 4.572 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207629 ZUYOVQZHQHZNJG-HDAAZOAOSA-N 451.325 4.644 0 1 JJAF Cc1cccc(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)c1 4793876 XVIJGQAWUAGBNU-KAYWLYCHSA-N 451.570 4.756 0 1 JJAF COc1ccc(C[C@@H](Oc2ccccc2)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 12358295 QJSARCARJGAOEQ-JOCHJYFZSA-N 473.447 4.719 0 1 JJAF CCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863669 PJDCIIPPRINIGB-RMKNXTFCSA-N 454.372 4.972 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](N(C)Cc1ccccc1)CC2 14712631 RTCGBTQZHZZPDC-JOCHJYFZSA-N 461.558 4.868 0 1 JJAF biogenic O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1 14971628 BKAMPSRSQOUJKP-QFIPXVFZSA-N 450.558 4.897 0 1 JJAF CC(C)C[C@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958465 QIAMXJOTBUUWIA-OQYYAWADSA-N 498.627 4.812 0 1 JJAF biogenic CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@H]1C1=CCN(C(=O)Oc2ccccc2)C=C1 27728826 SWGAEUULWMUNES-BUANBSPESA-N 466.534 4.921 0 1 JJAF Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 28235319 CONLBRJPCFRHHU-UHFFFAOYSA-N 459.981 4.991 0 1 JJAF O=C(O)CCc1c(-c2ccccc2)ccc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28771914 DHJAJZNQFIOXJY-FQEVSTJZSA-N 469.990 4.860 0 1 JJAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1C 29205771 SUSHLVFQOPKLOV-UHFFFAOYSA-N 460.404 4.747 0 1 JJAF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 40476741 YODLZOCHDMBAPP-XAHZZDGUSA-N 490.612 4.940 0 1 JJAF Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C 49034230 UOMWETDZWZPAFN-UHFFFAOYSA-N 451.014 4.596 0 1 JJAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 73163602 UXVXSJBUVDBIMX-JGVHKLJXSA-N 498.671 4.680 0 1 JJAF CCCCN(CC)c1nc(NCc2ccc(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066246 ZTZABQWGYPWHEV-UHFFFAOYSA-N 467.570 4.928 0 1 JJAF O=C(NCCCC[C@H](CO)NC(=O)c1csc(-c2ccc(Cl)cc2)n1)OCc1ccccc1 82085019 NDBNVLBRKFURJG-HXUWFJFHSA-N 488.009 4.651 0 1 JJAF COc1ccc(CCNc2ncc(C(=O)NCc3ccccc3)c(-c3ccc(F)cc3)n2)cc1 82141220 WIQFVIKWQNPPNC-UHFFFAOYSA-N 456.521 4.876 0 1 JJAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC 82143197 ZLONJDHOXRNOPU-UZLBHIALSA-N 468.598 4.832 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C 82209738 QNSCPHPSPPRSLP-XZOQPEGZSA-N 467.610 4.746 0 1 JJAF COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C(=O)[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC 84596973 CICMDPSIUNYKFD-FDDCHVKYSA-N 494.540 4.631 0 1 JJAF COc1cc(Cl)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(Cl)c1 84690846 XACSASLXEAYEEO-UHFFFAOYSA-N 473.345 4.998 0 1 JJAF in-vitro COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CCN(CC2CC2)CC1 95796786 CYJLTIHZVCSEGU-XMMPIXPASA-N 492.595 4.640 0 1 JJAF Fc1ccc(-n2cc(-c3cccn4nc(Nc5ccc(C6CCNCC6)cc5)nc34)cn2)cc1 96169787 OBYQEAJRBHZJFM-UHFFFAOYSA-N 453.525 4.932 0 1 JJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3[C@@H]2Cc3cccc4cccc2c34)c1=O 114712077 BLRAGFCKLNHBLG-KCOOYEKVSA-N 451.526 4.713 0 1 JJAF O=C(Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)ccc2[nH]1)C1CCC1 116256295 XLSNYEYTNUJSKT-SANMLTNESA-N 490.922 4.948 0 1 JJAF CCCC[C@H](C)C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC 139364555 LWUJNFXMOSWRGO-NQNIXMJNSA-N 497.673 4.830 0 1 JJAF COc1ccc(/C=C/C(=O)Nc2ccccc2N)cc1OCC(=O)Nc1ccc(F)c(Cl)c1 169337132 IBNBZMUSDFQTBM-YRNVUSSQSA-N 469.900 4.739 0 1 JJAF COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c2c1 205819229 HEJUNQANWHZANT-UHFFFAOYSA-N 484.600 4.793 0 1 JJAF COc1cc(O)cc([C@@H]2Oc3cc(OC)c4c(c3[C@H]2COC(C)=O)CCc2cc(O)ccc2-4)c1 238748925 LFRNTYWMIQASDG-AMGIVPHBSA-N 462.498 4.661 0 1 JJAF CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@H](O)O1 255219694 IKJQENAHDRKFKL-NXDAMIHTSA-N 490.725 4.808 0 1 JJAF CC(=O)[C@](O)(C(C)C)[C@@H]1C=C([C@H]2CC=C3C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2CC4)C(=O)O1 255272316 UWRQIHBKLUXGDM-MPSCIPCNSA-N 468.634 4.818 0 1 JJAF COC(=O)[C@]1(Cc2ccccc2)OCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299822503 CXMRNHROHROMRX-HSZRJFAPSA-N 453.420 4.556 0 1 JJAF Cc1cc(OCC(=O)N(C)C)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1 473154631 JOYVNOJQQYBWRW-UHFFFAOYSA-N 481.520 4.619 0 1 JJAF Clc1ccc2c(NCCCN3CCN(CCCN(CC4CC4)N4CCCCC4)CC3)ccnc2c1 473243885 DKHSYTSVSSAYGF-UHFFFAOYSA-N 499.147 4.811 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C[C@H]2CCCC[C@@H]21 587026696 MDBKANMUIZJAKF-SNPRPXQTSA-N 463.376 4.996 0 1 JJAF Cc1csc([C@@](O)(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)C(F)(F)F)n1 587094687 SSRGWDXULYEUKR-ZDUSSCGKSA-N 490.223 4.982 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587107914 NLGQKNKLIXVQKV-SECBINFHSA-N 499.824 4.521 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@]3(c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587409599 MWTVFEOCRIGORE-HHHXNRCGSA-N 472.566 4.833 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(C=C(Cn3c(=O)oc4ccc(Cl)cc43)OC=C1OC)CC2=O 587459435 DIZKQVWBVGKBRI-RUZDIDTESA-N 483.904 4.712 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)cc1Br 587538186 CVLRZMBDYARQPU-UGKGYDQZSA-N 457.276 4.875 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCCOC 587599220 WLEBCBXFNLXYKS-OZXSUGGESA-N 450.487 4.909 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(O)cc1OC[C@H]2c1ccc(O)cc1 587616453 KJFXIPGZUVMKFK-QLADTWODSA-N 468.461 4.837 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccon3)c(=O)c3ccccc23)c(O)c1 587661791 VALFVNSYKRQJQX-UHFFFAOYSA-N 460.534 4.852 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCOc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667624 QZJJSONCFVGJKY-UHFFFAOYSA-N 457.530 4.725 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc(Br)cnc2Br)N1 587677925 AZXPPVMBPGHNSW-PWCHPLFNSA-N 479.973 4.527 0 1 JJAF COCOc1ccccc1[C@@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775081 YUZHNZPPYQADDE-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587805313 FSDJUABVYSGQEL-LZDDTZTRSA-N 462.359 4.872 0 1 JJAF Cc1ccccc1[C@]1(/C=C2/SCC(=O)N2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587857618 LPARWOJHVGSJKM-NUULRWFNSA-N 461.400 4.721 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587858638 SGGHRTAZASXQHJ-SAHAZLINSA-N 495.414 4.899 0 1 JJAF COc1ccc(C2=NO[C@H](c3cccc(Cl)c3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653721918 IRBAUKBWKLBHMA-NZQKXSOJSA-N 451.862 4.727 0 1 JJAF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1cccc(OC(F)F)c1)N(C)[C@@H](C)C2 962637727 TWCATEFMKMOKMR-WHEQGISXSA-N 473.438 4.947 0 1 JJAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731938 VAELQOIWVYZGST-IRLDBZIGSA-N 468.475 4.969 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccn(CC3CC3)n2)N1C(=O)c1ccc(Cl)cc1 963029259 UJRQBJSLLYLVGJ-LADGPHEKSA-N 474.948 4.669 0 1 JJAF CC[C@H](C(=O)c1cccc(OC)c1)[C@]1(c2cccc(OC)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963039574 YLLHXGDRTCYVGA-VNOSDSGASA-N 484.596 4.910 0 1 JJAF COCOc1cccc([C@]2(c3ccccc3OCOC)NCCc3cnc4c(OC)cccc4c32)c1 963046259 JDDLZXUTQUJGNK-GDLZYMKVSA-N 486.568 4.646 0 1 JJAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(CC34CC5CC(CC(C5)C3)C4)C2=O)cc1 1772599128 AWHOQSPPRQUTAN-UHFFFAOYSA-N 459.590 4.530 0 1 JJAF COc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(=N)N2)c2cc(OC)cc(F)c2O3)c(F)c1 1772602073 XOXIZFJDEGLEMV-RUZDIDTESA-N 481.455 4.528 0 1 JJAF C(=C/c1ccccc1)\CN1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1772625572 XLGXHAZZBBZHCL-NTCAYCPXSA-N 492.671 4.965 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 1857545036 XCOHYLYMIBRPLJ-IPJJNNNSSA-N 460.854 4.649 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3cncc4ccccc34)c(O)cc2Br)C1=O 1857601440 VRYFUXYDWMLKHI-GXHLCREISA-N 471.332 4.948 0 1 JJAF C[C@H](CCOc1ccc(-c2noc(C(C)(C)C)n2)cc1)CCN1CCN(c2cc[nH]c(=N)c2)C1=O 1857609884 WAZXZJLAMBQSNG-SFHVURJKSA-N 478.597 4.579 0 1 JJAF CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1 1857654247 DLYAUIKDSPJOME-PKNBQFBNSA-N 468.937 4.597 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1OC 775725 AUHJEBRCFKDDKY-WFASDCNBSA-N 453.377 4.547 0 1 JJAF CC(C)CCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 833628 GJIUZUFTZYRFFF-DEOSSOPVSA-N 456.546 4.934 0 1 JJAF CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1cccs1 3979294 LRHAXAVCVRWWKU-PVBLUSGHSA-N 491.701 4.916 0 1 JJAF O=C(O)c1ccc(CCNC(=O)[C@H]2CCc3ccc(OCc4ccc5ccccc5n4)cc3O2)cc1 13804829 PWNUXYDNWCWJTG-AREMUKBSSA-N 482.536 4.565 0 1 JJAF CS(=O)(=O)[C@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 13834154 BZVCOBUTWNNQOW-JOCHJYFZSA-N 477.538 4.800 0 1 JJAF CCC(=O)O[C@@H](CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1 13883221 BSKWKFRABGXDBW-LBPRGKRZSA-N 453.442 4.660 0 1 JJAF O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)O)cc2)s1 28864102 BZPZQNPVPBQURJ-UHFFFAOYSA-N 451.533 4.704 0 1 JJAF CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(Br)s2)cc1 34244011 JOISSXZRHSAVRM-XNTDXEJSSA-N 455.399 4.521 0 1 JJAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21 36331951 YNWWNTZSKKINBS-JYFHCDHNSA-N 486.597 4.732 0 1 JJAF CCC(=O)C(CCCCCCOc1ccc(OC(=O)CCCN2CCOCC2)cc1)C(=O)CC 39214252 NQOKSDZTBGIYTP-UHFFFAOYSA-N 475.626 4.608 0 1 JJAF CC1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1 40879331 CMYNODDHYRKQSA-KOAJCLTQSA-N 475.651 4.652 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)[C@H]3[C@H](C)O[C@@H](O)[C@@H]3[C@@]12C 44405152 YXMVZNUXPZBMJR-KCEWOJSZSA-N 462.671 4.927 0 1 JJAF CS(=O)(=O)c1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1 45348216 JIEWCPLESIGUCY-UHFFFAOYSA-N 462.552 4.697 0 1 JJAF in-vitro COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OCCN3CCCCC3)cc12 71295130 JARRURLCPQLVHG-UHFFFAOYSA-N 468.981 4.872 0 1 JJAF COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NCc3cccs3)c2cc1OC 82119707 RWGFZJIPRQOAAR-UHFFFAOYSA-N 480.590 4.992 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3ccco3)n2)cc1OC 82141908 IZECDOCKZDELJJ-WIYYLYMNSA-N 478.593 4.741 0 1 JJAF CSCC[C@@H](Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(=O)NC[C@@H]1CCCO1 82194529 AOFTYZQUELHCLY-XJKSGUPXSA-N 460.452 4.946 0 1 JJAF Cc1ccncc1NC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)nc3)nc(OC(C)C)c2C1 95560539 URRMMEURSODZAG-UHFFFAOYSA-N 472.471 4.638 0 1 JJAF CC1(C)CCN(C2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c21 95587761 SRZJPLQHGQKYHU-GXWBDACFSA-N 473.539 4.954 0 1 JJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873317 GKMPEHHHXVNGIY-VJGNERBWSA-N 462.540 4.697 0 1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H](C(=O)O)[C@H]1C(=O)O 102314123 JMEMBXFRHGMSIN-LWSSLDFYSA-N 492.959 4.732 0 1 JJAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(OC)cc2)n1 103167361 YZJSXWUBFHATIR-XMHGGMMESA-N 489.450 4.987 0 1 JJAF COc1cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)Cc2ccccc2)ccc1OCC(=O)O 103184189 GASQMQBSOHNQQF-QFIPXVFZSA-N 478.932 4.732 0 1 JJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(F)(F)CC6)cc5[nH]4)c3N)ccc2[nH]1 150096958 OTZMRUFJZIGILY-UHFFFAOYSA-N 489.530 4.583 0 1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H](C(=O)O)[C@@H]1C(=O)O 168227864 JMEMBXFRHGMSIN-MOUTVQLLSA-N 492.959 4.732 0 1 JJAF O=C1/C(=C/N2CCN(c3ccccc3)CC2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12 169319682 SBWFIBFWKMJHKM-CLCOLTQESA-N 481.987 4.600 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]1[C@@H]2C 169363616 OYLCCQPMKOSHSI-GHCRSURTSA-N 454.592 4.587 0 1 JJAF Cc1nc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cn1C 169710604 MWQBNAXOZKVBOT-OAQYLSRUSA-N 496.614 4.522 0 1 JJAF Cc1ccc(S(=O)(=O)c2ncnc3c2N=C(c2ccccc2)c2cc(C)ccc2[S@@]3=O)cc1 205336370 HSTKWGNAAXMVRI-YTTGMZPUSA-N 473.579 4.575 0 1 JJAF Cc1nnc2c(NC3CCN(C)CC3)cc(-c3c(Cc4ccccc4)c4ccccc4n3C)nn12 213521115 IRZRXORHLMPRLJ-UHFFFAOYSA-N 465.605 4.688 0 1 JJAF Cc1nc2ccc(Nc3nc(=O)c(C(=O)NC(C)C)cn3Cc3ccc(Cl)cc3)cc2s1 219568997 WLQNBGAFJXJBBZ-UHFFFAOYSA-N 467.982 4.745 0 1 JJAF CC(=O)O[C@H]1C[C@@H](C)CN[C@@]12O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257437996 HQJSCXYJQVACQR-YTVPSHPQSA-N 473.698 4.908 0 1 JJAF endogenous,in-man COc1cc(Br)cc(C=O)c1OCc1nc2cc(Br)cc(C)c2[nH]1 586979733 JTIBAEWHLWHPDY-UHFFFAOYSA-N 454.118 4.796 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4c(Cl)cc(C(=O)OC)cc4[nH]3)cc2cc1Br 586999343 XYOWMGNUDABNAZ-UHFFFAOYSA-N 477.698 4.938 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(CCNc3nc(Br)ccc32)[C@H]1c1ccc(F)cc1 587324174 PCSBGMYNYYTKEP-SIKLNZKXSA-N 455.283 4.759 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334448 FCMKNFWADCNOQL-ZGVCLYJRSA-N 453.510 4.906 0 1 JJAF N[C@H](Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)O 587338890 SWRLMFKCOUJEHX-OGBYTVIASA-N 497.522 4.788 0 1 JJAF COc1c(Br)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(O)c1Br 587375720 FQXXFAVWJADBFH-ZDUSSCGKSA-N 457.118 4.523 0 1 JJAF CCOc1ccc(-c2nn(C(=S)NCc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587671030 NYWNWOSAFKKDHZ-UHFFFAOYSA-N 489.597 4.792 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ncnc2NCc2ccccc2)N1 587703912 IAVKLTYRDHCIHD-CWTRNNRKSA-N 461.766 5.267 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC3(CN(C(=O)OCc4ccccc4)C3)C2)N1 587771256 FVEZQJIDSVBNAA-HNNXBMFYSA-N 459.359 4.750 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)N1 587773553 JZIIDGYTRZWKGL-MNEFBYGVSA-N 473.386 4.996 0 1 JJAF Cc1nc(C(=O)O)c([C@@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587850230 CZUIPJYAFQCWNX-AYLIAGHASA-N 467.385 4.939 0 1 JJAF C=CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H](C2CCCCC2)C1 621478490 VNGBOBMOGCZAPI-IRXDYDNUSA-N 460.518 4.515 0 1 JJAF Cc1ccc(C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c2C)cc1 653790465 IEZGVTCBROBCJS-ACHIHNKUSA-N 491.659 4.977 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(C(=O)c4ccccc4N[C@H]3c3ccccc3)N12 962664695 KEQRSJJBXJZOMY-DOUMQJFESA-N 463.537 4.578 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2c(F)ccc(Br)c2F)N1 962707377 PRJVCHCNXCAVAX-WFASDCNBSA-N 454.164 4.574 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]3(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1 963044918 FJFBLSZDIMJNSM-MUUNZHRXSA-N 485.971 4.712 0 1 JJAF CC[C@H](OC(C)=O)[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173987 POVXIFQFNCXNKD-WWMYMODYSA-N 455.860 4.543 0 1 JJAF C[C@@]1(c2cc(Br)c(Br)s2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963223761 HNGZITWWHJKRSA-RDTXWAMCSA-N 482.197 4.684 0 1 JJAF Cc1nc(Nc2ccc(OCCCO[N+](=O)[O-])cc2)c2cnn(-c3ccc(Br)cc3)c2n1 1772616157 YBJCCFAMWJYKGP-UHFFFAOYSA-N 499.325 4.607 0 1 JJAF O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(CO)c2)[C@@H](Cc2ccccc2)C1 1857595977 BOQCDNGCJCFZCW-MHZLTWQESA-N 493.607 4.634 0 1 JJAF CCCC[C@H](O)[C@H](O)C=CC(CCc1ccccc1)=C(CCCCCCCC(=O)O)C[C@@H](O)CO 2356366102 AEGUUWFVYSPNRA-OZNIXHKMSA-N 490.681 4.943 0 1 JJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@H](CCO)C2)OC(C)=O)ccc1O 2356609511 CYSCTIIZVHQUBK-SJHORNLWSA-N 464.599 4.556 0 1 JJAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1Cc1ccccc1 61923475 MSFANJXPMKIXJQ-AREMUKBSSA-N 495.623 4.693 0 3 JJAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4053505 XKLZABDVVODMAV-FUDKSRODSA-N 483.337 4.530 0 1 JJAF CC(C)c1ccc(C(c2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1 5812749 WPGAMSWAEGRCJQ-UHFFFAOYSA-N 490.552 4.709 0 1 JJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C[C@@H]1COC(C)(C)O1 13586232 ORBYALKANPKDNQ-GOSISDBHSA-N 456.543 4.583 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@H](SCCN1CCN(Cc3ccccc3)CC1)c1ccccc1CO2 22941735 AAGQTOSVLSYVDV-MHZLTWQESA-N 474.626 4.918 0 1 JJAF O[C@H](COc1ccccc1)CN1CCN([C@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 26156550 QANOARAUKJDLGL-AZGAKELHSA-N 470.535 4.852 0 1 JJAF CCCOc1c(NC(=O)N(C)O)cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC 27720070 INTBCVQSXXPZPS-RBUKOAKNSA-N 490.553 4.956 0 1 JJAF O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1 28395010 VJALEFZFWWBLKH-UHFFFAOYSA-N 454.039 4.625 0 1 JJAF C[C@@H]1C(=O)[C@H](C)[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@H]1c1ccc(Cl)cc1 28712955 PAUQMCAHJSEVKH-UOIPHLHCSA-N 475.416 4.792 0 1 JJAF CCN(CC)CCNc1c(C(=O)OC(C)C)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 40875290 RRWGBFFOSXNVPS-UHFFFAOYSA-N 480.634 4.677 0 1 JJAF CN1CCN(S(=O)(=O)c2ccc3nccc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CC1 45335070 OFFOTSUUJZMYEM-UHFFFAOYSA-N 474.586 4.707 0 1 JJAF CC(=O)N1CCN(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)CC1 82154165 DBIVKTVTBZYQKS-UHFFFAOYSA-N 491.595 4.727 0 1 JJAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 82210039 YKCCTXUYPXXVNG-BQQUOAEZSA-N 496.623 4.821 0 1 JJAF CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(C(C)C)c(N)n3)nn2)cc1 95589271 PCWUBGLGRIHVTQ-UHFFFAOYSA-N 479.673 4.756 0 1 JJAF CC[C@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O 100364464 PWUTZXKQUJYDMG-GOSISDBHSA-N 466.534 4.894 0 1 JJAF CC(C)[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1 103252149 CPVGCMLIKUWWGY-XWVZOOPGSA-N 464.635 4.500 0 1 JJAF CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)no2)c(F)c1 224310282 DYLOIFYWXMEMOK-UHFFFAOYSA-N 467.419 4.589 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@@](C)(CO)[C@H]2CC4)O1 257410665 DVXXYXKKUSGEIB-GOVQCSSMSA-N 470.650 4.983 0 1 JJAF endogenous,in-man Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)cc2)c1 299837744 PKABHDCTGUFRDD-UHFFFAOYSA-N 498.597 4.826 0 1 JJAF Cn1cc(OCc2ccccc2)c(=O)cc1CNCCCNc1ccnc2cc(Cl)ccc12 299838195 MCXRSPSSHICEKD-UHFFFAOYSA-N 462.981 4.758 0 1 JJAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@H](c3ccc(C)cc3)N(C(C)=O)[C@H](c3ccc(C)cc3)[C@H]2C)S1 299847709 NTCKTDZKODBTRR-RHPXHVINSA-N 492.645 4.673 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1 299881108 NKSCAALPXUCEOB-RWMDARQSSA-N 483.561 4.730 0 1 JJAF Cc1nccc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587011960 VLYOLMOFMUGYBU-CYCZDISDSA-N 475.974 4.896 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)c(F)c3)[nH]c2c1 587144459 ZDDNPDKYXYFVOF-UHFFFAOYSA-N 497.548 4.773 0 1 JJAF COc1ccc([C@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F 587335208 QIXUBXHWIVKLIJ-AHWVRZQESA-N 453.485 4.885 0 1 JJAF O=C1c2ccc(O)cc2OC(c2ccc(O)cc2O)(c2ccc(O)cc2O)[C@@H]1c1ccc(F)cc1 587347829 BYCKCRLTEQHENE-RUZDIDTESA-N 474.440 4.656 0 1 JJAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349962 WKIRYYLKVKSKFB-SHQCIBLASA-N 475.472 4.839 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc3cc(O)ccc3C1=O)O2 587407452 IKILCXBWIKQSHH-VGKYISKLSA-N 471.509 4.599 0 1 JJAF COc1cc2c3c(c1)O[C@](c1cccc(Br)c1)(c1ccc4c(c1)OCCO4)[C@@H](C2)C3=O 587417080 IHDUADBIPZECRY-UQBPGWFLSA-N 479.326 4.920 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C/C1=C/N(C)C)CC2=O 587475163 JTZDNVOWFLQIKW-IIUTWDHUSA-N 464.562 4.537 0 1 JJAF CCc1nccn1Cc1nc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)no1 587578615 RKQWXPBQJHSJGR-SHQCIBLASA-N 494.507 4.952 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(C(C)(C)C)n[nH]3)c(=O)c3ccccc23)cc1OCC 587668646 DRGDQUYOMYFLFT-UHFFFAOYSA-N 460.534 4.570 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587765886 UVZQJONQQHXIOU-DIFFPNOSSA-N 461.335 4.740 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797699 MZACSBKLNUOXDY-WNSKOXEYSA-N 462.359 4.505 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CC(C)(C)O2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587834786 SUVISSDRRPUSRK-YTEVENLXSA-N 450.348 4.944 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSCC(=O)O)(c2ccc(Cl)cc2)N1 587848748 XRSRLZKKJGAPRM-JEOXALJRSA-N 458.780 4.837 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2ccc(Cl)c(C)c2)n1 587869838 SUHPMMTWVCWLQZ-UHFFFAOYSA-N 454.889 4.971 0 1 JJAF O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2 653880658 JEYKHDMZDCZJFI-UHFFFAOYSA-N 455.027 4.701 0 1 JJAF COc1ccc(-c2cc(=O)c3c(OC(C)=O)c4c(c(OC)c3o2)OC(C)(C)C=C4)cc1OC 685935463 CMJWSWJCDIZRKJ-UHFFFAOYSA-N 452.459 4.595 0 1 JJAF biogenic,in-vitro COc1ccc(OC)c2oc(=O)c([C@@]3(C)c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)cc12 962639291 LEYBDUZSFHFXDR-SMSORMJASA-N 482.580 4.821 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2c(Br)ccc3c2OCO3)N1 963169128 HBXRVAUQTKCINC-SWLSCSKDSA-N 478.648 4.538 0 1 JJAF C[C@@]1(Cc2nc(-c3ccc(F)cc3)no2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172024 KOQZKDHWQIAWHS-UZLBHIALSA-N 469.822 4.605 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CC(C)(C)Cc2nc(O)ccc21 963863301 SQKSFOXPVKGKPI-DNOBIOAJSA-N 466.578 4.948 0 1 JJAF O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(C4CC4)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1 1772621704 OFDYIIMYUIEVNZ-DLBZAZTESA-N 481.551 4.704 0 1 JJAF Cc1ccc(CSc2nc3nc(C)cc(Nc4ccc(N5CCN(C)CC5)cc4)n3n2)cc1 1857556189 METKWJOWLKDUBQ-UHFFFAOYSA-N 459.623 4.529 0 1 JJAF O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](CCO)C3)ccc12 1857560121 SUPUIFPUWMWANZ-MRXNPFEDSA-N 451.945 4.652 0 1 JJAF CC1=C([C@H](C)C(=O)NCCN2CCCC2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857638700 QBIWNPDWGPXKKC-WJKTWGCYSA-N 466.622 4.739 0 1 JJAF CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)Cc1ccc(OC/C=C/S(=O)(=O)c3ccccc3)cc1)C2 1857642778 SUZXRYVRPPPSAF-DOVYXATRSA-N 467.631 4.927 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356801073 RHTMEKROAPLRNA-AUVHGNKUSA-N 474.726 4.795 0 1 JJAF CCCCCNC(=O)[C@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95566911 KKQITPLMNXUPSB-SANMLTNESA-N 465.557 4.836 0 3 JJAF O=C(NCC12CC3CC(CC(C3)C1)C2)C1=C(Cl)C2=N[C@@H](c3ccco3)C[C@H](C(F)(F)F)N2N1 104046139 ZSMUPICVSHKKMY-ILDINJLVSA-N 482.934 4.657 0 3 JJAF CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(NCc4ccncc4)c3cnc21 589510 SKEIXBDKYGJIHJ-UHFFFAOYSA-N 474.956 4.676 0 1 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)cc1 769971 MXZXLFPLXZGUJT-IAPPQJPRSA-N 487.600 4.611 0 1 JJAF O=C(O)C[C@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 3942298 FVYSXFUNKAIEAQ-XMMPIXPASA-N 485.540 4.809 0 1 JJAF Cc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCC(Cc4ccccc4)CC3)cc2s1 9610881 LAZNSWMFHWHMGU-DEOSSOPVSA-N 499.702 4.779 0 1 JJAF O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(Cl)cc2)C1=O 13492835 CBEUCNBOXXAAOH-UHFFFAOYSA-N 452.681 4.795 0 1 JJAF NCCCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832055 ZPWUFXOGROLYIE-UHFFFAOYSA-N 477.649 4.949 0 1 JJAF Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1 22938640 WYPGDIUNVVQDKO-UHFFFAOYSA-N 462.544 4.765 0 1 JJAF O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccn3)sc2c1 28967674 SSHIYGABWWRRDO-UHFFFAOYSA-N 481.581 4.616 0 1 JJAF CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 29048203 RKDSFEZOQXKQOR-UHFFFAOYSA-N 456.590 4.603 0 1 JJAF CCCCN1C(=O)[C@@H](CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 38404607 AHUGIKXKNXWOLV-RUZDIDTESA-N 463.622 4.741 0 1 JJAF COc1ccccc1-n1nc(-c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccccc3)nnc21 40412828 HQAKFSCIEQMKLN-UHFFFAOYSA-N 469.501 4.579 0 1 JJAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82205781 KCZLTDDHSSDTPL-QFIPXVFZSA-N 480.559 4.713 0 1 JJAF O=C(/C=C/c1ccc(OC(F)(F)F)cc1)NC1CCN(c2ncccc2C(F)(F)F)CC1 84689593 NTALATKFWFCBNI-VMPITWQZSA-N 459.390 4.797 0 1 JJAF CC(C)c1cn([C@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccccc3)cc2)nn1 95668788 RHASMZNVAOXEQZ-RSGSHXSCSA-N 461.606 4.940 0 1 JJAF C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1cccs1 103189588 STGWNCHDRNESAZ-BCTVWOGZSA-N 451.784 4.781 0 1 JJAF CC[C@@]1(O)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O[C@]12C[C@H](C)C(C)(C)O2 169302235 VTSZYSPXKDTDPD-SVVXORBJSA-N 476.698 4.658 0 1 JJAF CC1(C)COC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)OC1 169345996 OHQZVYHQBKLWOO-UHFFFAOYSA-N 471.907 4.889 0 1 JJAF CCc1cnc(N2CCC(n3ncc4c(C)c(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1 200576571 AOCLQYZZOQLZGW-UHFFFAOYSA-N 475.618 4.609 0 1 JJAF CCc1nc(C)c(C(=O)Nc2ccc(-c3ccc(C45CCC(CC(=O)O)(CC4)OC5)cc3)nc2)o1 205656890 UFIKUWNNXLDUCS-UHFFFAOYSA-N 475.545 4.915 0 1 JJAF O=Cc1ccc(OCc2occc2-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 586901364 SWFQVVHQGPLOJR-UHFFFAOYSA-N 450.394 4.508 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cc2cc1Br 586997454 CQGSBMBUZMEHRE-UHFFFAOYSA-N 465.206 4.819 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c2c1 587055516 DOVXBTRFLMBCAS-UHFFFAOYSA-N 499.976 4.946 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)[C@@H]1c1ccc(F)cc1 587330369 OBJLTUGKQVXFTC-IFMALSPDSA-N 478.419 4.592 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2[nH]nc(I)c12 587567220 CENRUAZMUURDQH-YLJYHZDGSA-N 484.249 4.576 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cn4cc(Cl)ccc4n3)c(=O)c3ccccc23)c(O)c1 587665352 LEPAHRDRYSGTLJ-UHFFFAOYSA-N 487.947 4.605 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675744 AQRIIQWVGHPXQD-YBTHPKLGSA-N 499.174 4.526 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(F)(F)F)N(C)C=C2Br)N1 587722251 RYNWNRTVFAMRAG-VXJOIVPMSA-N 470.102 4.946 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cnc(N)c(C(=O)O)c3)cc2)N1 587743475 DPZKRLCXSJVQKT-PRWKNARSSA-N 456.315 4.554 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587857323 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O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)nc1 95583453 HMHOBYWVGHXZRU-UHFFFAOYSA-N 472.595 4.674 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)Cn2cnc3ccccc32)[C@@H]1c1ccccc1 100102614 DNCVFQJHLHJTMI-OROMBRFGSA-N 483.568 4.918 0 1 JJAF O=C(CN[C@H]1CC[C@H](O)CC1)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 101091992 LXIZQSJUPQDHKY-WZJNIGMMSA-N 494.595 4.852 0 1 JJAF CC(C)Oc1ccccc1N1CCCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 113396988 RJQFZMPQCFFXTK-UHFFFAOYSA-N 451.611 4.730 0 1 JJAF C=CC(=O)N1CCc2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2C1 141304815 PUEYPRPLOZAKPF-UHFFFAOYSA-N 490.567 4.914 0 1 JJAF Cc1cccnc1-c1cc(N2CCC(C(=O)NCC[C@H]3C(=O)Nc4ccccc43)CC2)ncc1Cl 142101880 CLPWZBZTSOALRY-HXUWFJFHSA-N 490.007 4.564 0 1 JJAF COc1cncc(-c2cccc3c(-c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)nccc23)c1 145542147 RDIRFFHAYUPGNC-UHFFFAOYSA-N 468.557 4.787 0 1 JJAF O=C(CCn1cccn1)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710566 GXDUNLGYVWAPJO-JOCHJYFZSA-N 460.559 4.905 0 1 JJAF 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CN(C)c1ccc(NC(=O)C[C@@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962630387 DZCALQMCZVOTGF-WNJJXGMVSA-N 454.618 4.744 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCN3CCC[C@H]3C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683558 ZDWOHAFMOCEBCD-CPJSRVTESA-N 474.523 4.875 0 1 JJAF CN(CCOc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1)c1cnccn1 962962710 UFYCASKBANXISH-RUZDIDTESA-N 498.549 4.751 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](CCC2OCCCO2)(c2cc(F)c(F)cc2Cl)N1 963228781 JBWYRYXWFOJCIU-WIOPSUGQSA-N 488.918 4.552 0 1 JJAF CN1CCc2c(Br)cccc2[C@@]12C(=O)Nc1c(Br)cc(Cl)cc12 963288447 BDDSNGMEGWKVEM-QGZVFWFLSA-N 456.565 4.549 0 1 JJAF COc1ccc(C2(OCCn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1 1772616207 CDVNXMZWEWDVOE-UHFFFAOYSA-N 454.526 4.898 0 1 JJAF Oc1nc2ncccc2n1C1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1 1772653820 BGSHQVNWBNBMSW-UHFFFAOYSA-N 479.466 4.936 0 1 JJAF Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(Cc4ccccc4F)CC3)CC2)c(C)c1 1857555638 BZZPJKLKHPMFCT-UHFFFAOYSA-N 458.643 4.859 0 1 JJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356438843 VIJCVYMDNFFBAQ-KOIXTFNGSA-N 450.704 4.771 0 1 JJAF CC1(C)C[C@H](O)[C@@]23CO[C@@]4(CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(CO)[C@@H]6CC[C@]5(C)[C@@]4(C)CC2=O)[C@H]3C1 2356466113 UBSZZAWQZGSBHF-GWBFNELOSA-N 488.709 4.504 0 1 JJAF CC1=C[C@H](CN2CCC(CO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356833763 KJRXEOZIJIFSHW-BFLUCZKCSA-N 466.670 4.904 0 1 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)c1OC 772413 HOLLMPSRKDILFT-OFNKIYASSA-N 470.978 4.869 0 1 JJAF N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc3c(O)cccc32)c1 3831913 SSASEQUXDAXXPK-UHFFFAOYSA-N 466.463 4.628 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4205644 WXAXDLTUEYMRFU-TZIWHRDSSA-N 496.808 4.791 0 1 JJAF COc1ccc(NC(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)O)[C@H]2c2ccc(OC)cc2)cc1 13746861 XWSUCRAODWFKKP-GVXSCFBNSA-N 490.512 4.506 0 1 JJAF CCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832643 RXKWCSFAWJEECE-UHFFFAOYSA-N 479.588 4.834 0 1 JJAF COc1cccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1 22926874 XMAPNFVXGZVZLY-FQEVSTJZSA-N 462.434 4.896 0 1 JJAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3cccc(Cl)c3Cl)cc12 28376737 BPOYDOUERYWSNN-UHFFFAOYSA-N 459.377 4.619 0 1 JJAF COc1cc(-c2cc(-c3ccncc3)nc(N3CCN(c4ccccc4)CC3)n2)cc(OC)c1OC 28471926 BKFOQAUGDFPBMT-UHFFFAOYSA-N 483.572 4.558 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(Cc3ccccc3)CC(C)(C)c3ccccc3)cc12 28524049 DXVZGTRLQAZISS-NDEPHWFRSA-N 456.542 4.777 0 1 JJAF CN1CCN([C@H](CN2CCN(CCCCc3cccc4ccccc34)CC2)c2cccc(F)c2)CC1 28646189 ZKAVTUCXDDRHAE-WJOKGBTCSA-N 488.695 4.908 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759161 AFGPVEOKJNPCNZ-KQSNQFLJSA-N 457.659 4.597 0 1 JJAF CCNC(=O)[C@]1(CC(C)C)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28822184 MYEKKVJWEYAAFD-GWJPWWOOSA-N 496.551 4.976 0 1 JJAF CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OCC 29559718 GNXHZXFHJQWEMB-UHFFFAOYSA-N 451.519 4.556 0 1 JJAF C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 33989971 PPADMZQKLQKZMX-MIFDDJEISA-N 477.667 4.876 0 1 JJAF COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c2n1CCc1cc(O)c(OC)cc1-2 35998493 YHHCBYZEBBWHND-UHFFFAOYSA-N 457.482 4.957 0 1 JJAF O=C(O)CCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 36127090 MILXRGMVBUMNEV-UHFFFAOYSA-N 487.535 4.880 0 1 JJAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NCCO5)CC4)cc2)CC3)cc1 38661962 RMRLMDYMSAVBDS-UHFFFAOYSA-N 496.489 4.563 0 1 JJAF COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H]2CCCC[C@H]2O)c1 40410876 ORMKWTCPKNAMDO-VQTJNVASSA-N 456.587 4.835 0 1 JJAF C[C@@H]1CN([C@@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 40915084 LZCZUKPEJQUQJF-RLWLMLJZSA-N 463.647 4.864 0 1 JJAF CC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 40973878 XMANBWUPAXKMFT-UHFFFAOYSA-N 475.902 4.983 0 1 JJAF COc1cc2c(c(Cl)c1OC)CCN(Cc1ccccc1)C[C@@H]2c1ccc(C(N)=O)cc1 45201866 JHDVCMYGSCXOEB-JOCHJYFZSA-N 450.966 4.646 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nc(C(F)(F)F)c2Br)C1 68247209 PSDLILQWKBIWRM-UHFFFAOYSA-N 476.602 4.993 0 1 JJAF COc1cc2nc(N3CCC(Cc4ccccc4)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82119686 CFGDBCCQLGAIEL-OAQYLSRUSA-N 462.594 4.697 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccco1 82143023 OWKJZBVCPVOKRW-UHFFFAOYSA-N 460.509 4.511 0 1 JJAF CN1CCC[C@H]1CCn1c(-c2ccsc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179573 PCLVTEOVFSIGOX-FQEVSTJZSA-N 450.587 4.833 0 1 JJAF CC(C)(O)C[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 84635122 USZRIUNXJIEEBG-FWTJSEBVSA-N 488.709 4.811 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccnc3)[nH]c3ccc(Cl)cc23)c1 95556771 LMKUCXMEOPPASU-UHFFFAOYSA-N 453.951 4.596 0 1 JJAF CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c4ccccc4nc-3c2O)cc1 100705726 VMNOYPRVJOQQOE-UHFFFAOYSA-N 477.571 4.817 0 1 JJAF COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2=C(O)CCCC2=N3)c1 103541945 CLOWBTUJURTWRF-JOCHJYFZSA-N 462.506 4.651 0 1 JJAF CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2F)CC1 169311323 BLLHVQMDNWSRPO-UHFFFAOYSA-N 484.591 4.500 0 1 JJAF COc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-n1cnc(C)c1 230475631 LFEXNLJZUGBISB-UHFFFAOYSA-N 450.449 4.532 0 1 JJAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@@H]2CCC[C@@H](c3ccccc3)C2)CC1 299836204 MWDGCKVXZBUWEJ-HYBUGGRVSA-N 487.566 4.742 0 1 JJAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc(-c3ccccc3Cl)n2)c1O 299837061 OFWNHGRETWZKDQ-UHFFFAOYSA-N 454.335 4.787 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2)C1 299886367 XBVOKQZGXCWMET-KCZVDYSFSA-N 469.969 4.557 0 1 JJAF Cc1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1 586935236 CRLCKDIIXROVSB-INIZCTEOSA-N 456.793 4.963 0 1 JJAF O=C(Nc1sc2c(c1-c1nc3cc(S(=O)(=O)O)ccc3[nH]1)CCC2)c1ccccc1Cl 587030289 BIDZOTJGDXOPSI-UHFFFAOYSA-N 473.963 4.933 0 1 JJAF CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120830 WQYNUMPOKRDIQS-UHFFFAOYSA-N 471.464 4.752 0 1 JJAF Cc1c(F)cc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1F 587133004 NONUPMFCCYYWBN-UHFFFAOYSA-N 475.543 4.816 0 1 JJAF C[C@@H](c1nc2cc3c(cc2[nH]1)OCC(=O)N3)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199778 NZZYRCIEDNWJMS-HNNXBMFYSA-N 468.513 4.836 0 1 JJAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587346101 AUWCYSNIIHMEEZ-RSXGOPAZSA-N 464.445 4.656 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc(I)c(OC)cc1OC)CC2=O 587473114 XHDZUSMPRQRZKV-SFHVURJKSA-N 468.287 4.673 0 1 JJAF O=C(O)c1cc([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587542757 ADRJZYZNEGJCQG-SQJMNOBHSA-N 461.857 4.977 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1cc(I)ccc12 587572796 WVDUNUXFIDQBJL-KNQAVFIVSA-N 470.262 4.800 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587666154 AWCZSCZOZUJAHX-SFHVURJKSA-N 487.556 4.732 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3ccc(C)cc3OC)c(=O)c3ccccc23)cc1OCC 587671169 KYWLEANWFRKMCO-UHFFFAOYSA-N 488.540 4.897 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c(I)n[nH]c23)N1 587732061 KKSKMUGVLYNJTR-ZKANADHPSA-N 486.126 4.693 0 1 JJAF CCOC(=O)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1C(=O)OC(C)(C)C 587755124 OGOUUEJUYYIKAB-BLVKFPJESA-N 481.362 4.973 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F 587861620 VXKNZFUGVFNQJT-ZUZCIYMTSA-N 473.377 4.770 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nccc(-c2ccc(OC)cc2)n1 587873250 WUSKENFLZFNVRD-UHFFFAOYSA-N 464.522 4.986 0 1 JJAF CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccccc1OC 1772624030 MNLAHKCCZVXUGX-XDJHFCHBSA-N 450.558 4.632 0 1 JJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCC(F)(F)F)C[C@H](c3ccccc3F)N12 2356314358 DBRKEBWNZAKPKM-KAJMWERUSA-N 475.486 4.803 0 1 JJAF CC=C(C)C(=O)OC[C@@H]1[C@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccc(OC)c(OC)c1 2356460542 ZODXGUUEHGOUMO-IPVFLDMMSA-N 470.562 4.777 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(O)C5=CC[C@@]43C)[C@@H]2C1 2356695786 WYJAKKNMIDWZKG-LHAHAGQDSA-N 472.666 4.849 0 1 JJAF CCCC(=O)OC[C@H](C)[C@@H]1CC=C(C)[C@@H]2C(=O)C[C@](C)(O)[C@H]3CC[C@@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]12 2356829778 JBUTVKDHJGPOBF-HNAOJQSTSA-N 492.653 4.538 0 1 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccccc1 61921696 MFGHVMBHINAEBD-JOCHJYFZSA-N 481.662 4.723 0 3 JJAF CC(C)n1c(=O)n(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCOc2ccc(F)cc2)c2ccccc21 3940804 KWUQEXRNLDLLOV-FRIKZZABSA-N 480.584 4.545 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4296505 BGEJWELTDWJCED-UKILVPOCSA-N 480.948 4.644 0 1 JJAF COc1c(O)c(-c2ccc(O)cc2)c(O)c(OC(=O)Cc2ccccc2)c1-c1ccc(O)cc1 14721734 SYSPOIXNPGKJNE-UHFFFAOYSA-N 458.466 5.000 0 1 JJAF biogenic COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)COc1ccc(Cl)c(Cl)c1 27855541 BHQPELLILYFETK-URXFXBBRSA-N 463.405 4.991 0 1 JJAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@@H]1CN1CCCC1 29044301 XGRAVLAUZKWSQZ-UNMCSNQZSA-N 470.038 4.587 0 1 JJAF O=C(NCc1cccc2cc(CN3CCOCC3)cnc12)c1ccc(-c2ccc(F)cc2)cc1 36270592 CYGWVWRDYSVELO-UHFFFAOYSA-N 455.533 4.803 0 1 JJAF CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3ccccc3OC)ncn2)cc1 40565068 QCHYNKJLYYQGDA-UHFFFAOYSA-N 464.570 4.618 0 1 JJAF CN1c2ccc(OC(=O)NCCc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12 49036026 GYECRVSSPZVULV-YTMVLYRLSA-N 455.602 5.000 0 1 JJAF O=S(=O)(CC1=NCCS1)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccccc1 72119786 YKIIQNLUMXKPAB-LOSJGSFVSA-N 461.612 4.581 0 1 JJAF O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1nc(-c2ccccc2)cs1 73168869 GNEOSGSADUANPW-UHFFFAOYSA-N 491.638 4.902 0 1 JJAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144087 VFVZEIPLGBGPMF-IAGOWNOFSA-N 468.598 4.642 0 1 JJAF CCCCCNc1ncnc2c1nc(-c1ccc(C)o1)n2CCCCOC(=O)C(F)(F)F 82186600 GRXBRBAPSLUQFW-UHFFFAOYSA-N 453.465 4.883 0 1 JJAF C/C=C/CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 95554028 PEBAGGQGCNEZTR-DKFQHHCZSA-N 455.576 4.531 0 1 JJAF Cc1nn(-c2ccc(N[C@H](c3ccc(C(=O)NCCC(=O)O)cc3)C3CCCC3)cn2)cc1Cl 96170567 GJROUYNNBCSKLO-DEOSSOPVSA-N 481.984 4.777 0 1 JJAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 100286685 HVHGKDJZVSVEFS-JWQCQUIFSA-N 466.493 4.927 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1/C=C1/NCCc2cc(O)c(OC)cc21 104359146 HGKUIFWBUIVOMP-YCSCUNRQSA-N 464.606 4.550 0 1 JJAF O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3cccc(F)c3)CCC1)NCC2)c1cccs1 114980047 ZIHDYYYLJHPRKH-DEOSSOPVSA-N 486.634 4.553 0 1 JJAF C/C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)[C@@H](C)C(=O)O 118925199 OHNCMRIDBJLJKB-BPZFZHMUSA-N 462.671 4.641 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1F)CC2 144115431 AVKXNUQAVLSMJB-UHFFFAOYSA-N 466.484 4.535 0 1 JJAF Cc1nc2ncc(-c3cccc4c(-c5ccc(C(N)=O)c(NC6CCC(O)CC6)c5)nccc34)cc2[nH]1 145431191 AOCBVDVKSKSUJC-UHFFFAOYSA-N 492.583 4.963 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1-c1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1 145684667 YGEDBJAPDFPYIE-AWEZNQCLSA-N 495.498 4.698 0 1 JJAF CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5ccncc5)cc4)cccc3c2F)CS1(=O)=O 219634874 ODFLRDCKRBCMEZ-DEOSSOPVSA-N 480.590 4.575 0 1 JJAF COCCn1ccc(-c2nc(C)nc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1 225944820 AGTKMSXAUFGSQA-ZDUSSCGKSA-N 493.917 4.554 0 1 JJAF O=C1COC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccc(-n3ccnc3)cc2)CC1 230567134 MPFMWPIFYDGBDB-UHFFFAOYSA-N 492.623 4.639 0 1 JJAF CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCCc1ccccc1)CC2 473133673 AFZQRJFFVGYHPD-UHFFFAOYSA-N 485.556 4.719 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(C(F)(F)F)ncc3[nH]1)C(=O)OC2 586915471 NOLXGQHWEKCTJQ-NYYWCZLTSA-N 461.440 4.791 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 586956396 JKMZDCZYFLAMBU-UHFFFAOYSA-N 475.357 4.692 0 1 JJAF COc1cc(/C=C/c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1Br 586978205 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C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)(c2cc3ccccc3oc2=O)N1 587738995 FKTRNRCJLBSRTP-YBWUJAAGSA-N 457.343 4.548 0 1 JJAF CCc1cccc2c([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cn(CC(=O)O)c12 587753794 BYAGLUOVBABTTE-ZLOXQWCVSA-N 459.359 4.988 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587799508 ZRDSPCUSLIGBAS-HJPURHCSSA-N 499.428 4.764 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ncc(Br)cc1Br)N(C)[C@H](C)C2 962617138 BTAWNTHWXDNAQN-MGNBDDOMSA-N 456.178 4.590 0 1 JJAF Cc1ccc(Cl)nc1C1(c2nc(Cl)ccc2C)NCCc2ccc(C(=O)N(C)C)cc21 962932482 QAMMPYLOACZPGF-UHFFFAOYSA-N 455.389 4.540 0 1 JJAF Brc1cccc([C@@]2(c3ccc(C4OCCO4)cc3)NCCc3nc4ccccn4c32)c1 962991345 VERSHPIBOCILNP-RUZDIDTESA-N 476.374 4.580 0 1 JJAF CC(C)NS(=O)(=O)c1ccc(-c2ccc([C@@H]3c4ccc(F)cc4C[C@H]4CCCN34)o2)cc1 963115539 WYLWVTHDMAKTER-NLFFAJNJSA-N 454.567 4.882 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1nn(C)c3cccc(Cl)c13)N(C(=O)c1ccccc1N)CC2 963141013 ODLYSPDDSHSDIN-RUZDIDTESA-N 476.964 4.614 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cccn1C(=O)OC(C)(C)C)N(C(=O)c1ccccc1N)CC2 963150693 WKWDDVGAYFDNBP-XMMPIXPASA-N 477.561 4.659 0 1 JJAF COc1ccc(Br)c2c1[C@@]1(CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184072 PTZUQUGDGMZQEU-YJYMSZOUSA-N 490.703 4.919 0 1 JJAF COc1ccc2c(c1OC)[C@](CC(=O)c1ccc(C)cc1)(C(F)(F)F)NCC21CCOCC1 963185062 DQRPTYZJOQXOCW-XMMPIXPASA-N 463.496 4.694 0 1 JJAF c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCSCC1)[C@H]1CCCc3cccnc31)C2 1772639770 VMUZNUDUOJPDTC-IZLXSDGUSA-N 478.750 4.989 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cnc4ccccc4c3)cc21 1857573744 MCWBRXHJUBHJOG-LITSAYRRSA-N 480.612 4.691 0 1 JJAF CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(Br)cn2)s1 1857646765 OJBOPYJAQQDVEV-LJQANCHMSA-N 453.365 4.814 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CCc3cc(Oc4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1 1857654360 KIMQQGJILBUGAY-UHFFFAOYSA-N 473.591 4.977 0 1 JJAF Cc1ccc2nc(C[C@@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@@H]3CC(=O)O)[nH]c2c1 2356302678 NTWVQBREUNLXRF-SJLPKXTDSA-N 461.484 4.925 0 1 JJAF CC(=O)[C@](O)(C(C)C)[C@@H]1C=C([C@@H]2CC=C3C4=C(CC[C@@]32C)[C@]2(C)CC[C@H](O)C[C@H]2CC4)C(=O)O1 2356423312 UWRQIHBKLUXGDM-AROUSOGTSA-N 468.634 4.818 0 1 JJAF CC=C(C)C(=O)OC[C@@]1(C)[C@H]2CC[C@@](C)(O)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@]2(C)CC[C@H]1O 2356427601 GUJSOQPAEGWCPK-SWMCPTKDSA-N 498.616 4.626 0 1 JJAF CC(=CCCC1=C[C@H](Cc2ccoc2)N(CC(=O)O)C1=O)CCC[C@H](C)C=C1OC(=O)C(C)=C1O 2356807125 WDYWRFAHHAFRQU-AVRDEDQJSA-N 483.561 4.850 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4036569 DVVAWXUUBUZUBI-AHKZPQOWSA-N 457.574 4.820 0 1 JJAF COc1ccc(CNC(=O)c2ccc(NC(=O)N3C[C@H]4CCCN4c4ccccc43)cc2)cc1 8610248 MGPBLDXJXDQOHD-JOCHJYFZSA-N 456.546 4.646 0 1 JJAF aggregator C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@@H](O)c1ccc(Cl)c(Cl)c1 13520450 MDNYRQJCZQDXBV-FOMAEQEMSA-N 496.394 4.619 0 1 JJAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3ccccc3c2)cc1 13761519 IDDGCVGQUZZIPY-GDLZYMKVSA-N 466.489 4.976 0 1 JJAF O=C(O)Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)C[C@H](c1ccccc1)CC2 28344943 JVCSHQZQQLERFB-GOSISDBHSA-N 478.545 4.938 0 1 JJAF Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl 40892634 ZHASVMJSFWOVKP-UHFFFAOYSA-N 471.991 4.978 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NC(=O)Oc4ccccc4)ccc3c2c1)C(=O)O 40952494 YSRLIHTZJHEXLM-JOCHJYFZSA-N 482.514 4.584 0 1 JJAF O=C(c1cccs1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1 72138366 RILDURXAWLMKTN-BHIFYINESA-N 482.968 4.989 0 1 JJAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCC3=CCCCC3)co2)cc1 82068957 NLSDRLSLKRBSNQ-XMMPIXPASA-N 457.574 4.998 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82143446 MXLPPKJYTFJJMM-KDURUIRLSA-N 496.652 4.962 0 1 JJAF CC(C)Cc1nc2c(NCCCc3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179984 BWQBYOQORMRGMF-UHFFFAOYSA-N 477.531 4.955 0 1 JJAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181112 PPVKRFCBLMLRLI-HXUWFJFHSA-N 462.985 4.949 0 1 JJAF CC(C)n1c2ccc(Nc3cccnn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 84614707 IBBWUKPTAXNFEO-UHFFFAOYSA-N 463.545 4.652 0 1 JJAF Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@H](C)N3CCN(C)CC3)cnc12 84688165 GCVIBCLEAUEYBP-FQEVSTJZSA-N 458.606 4.893 0 1 JJAF Cc1cnc(Nc2c(C)cccc2Cl)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87613016 GRTAFIUWSSYEIM-OAQYLSRUSA-N 461.953 4.526 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F 95580714 JKDJIMAMRARFOQ-UHFFFAOYSA-N 464.931 4.929 0 1 JJAF CC/C(=C(/c1ccc(OCCNC)cc1)c1ccc(OS(=O)(=O)O)cc1)c1ccccc1 95618887 DHSITAIKYQFMGG-OCOZRVBESA-N 453.560 4.836 0 1 JJAF world O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(=O)n(Cc2ccccc2)c1 96170143 DYSGJNXZTYUTMA-UHFFFAOYSA-N 495.966 4.784 0 1 JJAF COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2nc(-c3ccccc3)c(CC(=O)O)c2C)c1 96270532 WXLGIMYKCKONTP-UHFFFAOYSA-N 494.544 4.514 0 1 JJAF Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c1 96909838 GQXFOSPVIQTZCP-SFHVURJKSA-N 467.495 4.973 0 1 JJAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N(CCC)[C@@H]21 100141180 PFSMLMCPOSWJNQ-DUBUOJJBSA-N 483.612 4.561 0 1 JJAF COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)C[C@H](c5c[nH]c6ccccc56)C4=O)CC3)c2c1 101675464 ZYUVIRYBRCERLS-HSZRJFAPSA-N 484.600 4.770 0 1 JJAF CCCc1ccc(OCCOC[C@@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 103254627 QTYXOGXVXMHKDP-DEOSSOPVSA-N 454.655 4.515 0 1 JJAF O=C(c1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2nccc(Cl)c12 113504396 LZXVWIKLBIDGKX-UHFFFAOYSA-N 483.830 4.805 0 1 JJAF N[C@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@@H]1F 116904256 CJCNVDWBDYXQMZ-YJBOKZPZSA-N 450.468 4.589 0 1 JJAF CC(C)(O)[C@@H]1[C@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]42C)[C@H]13 119316866 TUGGKIJIUJBTCO-MMAGTZGPSA-N 488.709 4.706 0 1 JJAF in-man CCCC(CCC)[C@H]1[C@H](C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139268363 QKKGAZVBGRKGPO-RPBOFIJWSA-N 474.557 4.834 0 1 JJAF Cc1ccc(CNCC2(F)CCN(C(=O)[C@]34C[C@@H]5C[C@](Br)(C[C@](C)(C5)C3)C4)CC2)nc1 169296661 WGLKMCTUIHAVQK-CDIGIKMISA-N 492.477 4.934 0 1 JJAF S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CN1CCNCC1 169348060 LYVTZCGGMMILJC-UHFFFAOYSA-N 450.395 4.709 0 1 JJAF C[C@H](NC(=O)c1ccnc(F)c1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709481 FZHCLUUMAXRKRF-KXBFYZLASA-N 474.458 4.783 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc3ccccc3c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720742 LAUDNPCUZMAGHJ-SXOMAYOGSA-N 467.548 4.836 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1/C=C1\NCCc2cc(OC)c(OC)cc21 238731137 KFQLLZICSGWAQO-DIMJBGGGSA-N 478.633 4.853 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H](c4ccccc4)C3)C(=O)[C@@H]2C1 299807397 CMIASKPCKUGZOE-FXSPECFOSA-N 480.568 4.780 0 1 JJAF COc1ccc2c(c1)N[C@]1(CCCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2 299828911 SKOODDVGXMMZRD-MHZLTWQESA-N 460.578 4.508 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)C[C@@H]2CCCC[C@H]21 586961515 RSNQVOUGVCZEBA-VHSSKADRSA-N 450.486 4.671 0 1 JJAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)NCCCN(C)C)cc4)nc13)-c1ccccc1C2=O 587100795 ABUFLBKYPVSDGZ-UHFFFAOYSA-N 485.609 4.652 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cnc(Br)cc4[nH]3)cc2)c1C(F)(F)F 587115107 NVYGYWSIGHUWOM-UHFFFAOYSA-N 480.244 4.769 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587170046 MUEWAVWOGQNBDR-OAHLLOKOSA-N 495.761 4.581 0 1 JJAF COC(=O)[C@@H]1c2nc3cccc4c3c(c2[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3)-c1ccccc1C4=O 587208885 DVVIUIVALGIZJC-IMWIBFENSA-N 469.537 4.979 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(F)ccc(Br)c32)[C@H]1c1ccc(F)cc1 587331536 HTTOCPVSNIPIPV-JTSKRJEESA-N 472.241 4.639 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)CC(c1ccc(Br)cn1)(c1ccc(Br)cn1)O2 587371720 MLMMSERZUDJYFG-UHFFFAOYSA-N 489.167 4.801 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc1)CC2=O 587475995 SBIPXUWXFOSGQI-QFIPXVFZSA-N 467.566 4.503 0 1 JJAF CC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595911 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COC(=O)c1ccc(OCCOc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587399054 HNFGDJPYTMGYKY-MHZLTWQESA-N 461.514 4.702 0 1 JJAF COc1cc2c(c3c1[C@]1(CC(=O)c4cc(C)cc(N)c4O1)c1c(O)cccc1O3)[C@H]1C=CO[C@H]1O2 587407310 HAYYDNVBROIZAS-CHRSVLPWSA-N 471.465 4.652 0 1 JJAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587408050 KVJCMHOGPXEDRN-MTICYMICSA-N 455.510 4.736 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1c(I)cnn1[C@@H]1CCCCO1)CC2=O 587473273 ZGJRNVCFRRDJBJ-ROUUACIJSA-N 482.318 4.551 0 1 JJAF COc1cc(Br)cc(OC)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540577 PJMLNACGCJOASY-UGKGYDQZSA-N 457.276 4.875 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)(c2cccc(Br)n2)N1 587682728 NFEMOXIOGOTMAA-BPEDBKPISA-N 469.196 4.599 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587758700 DIGBVQDEZSAKIO-LGZJRCCHSA-N 457.384 4.710 0 1 JJAF COc1ccc(CN2C(=O)C[C@]3(C=C2C)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1OC 587762388 YHWNJEOSWWTJPQ-BSEYFRJRSA-N 489.385 4.671 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587791561 FUGRZCBXRAJRRY-ASSNKEHSSA-N 467.342 4.936 0 1 JJAF O=C1Nc2ccc(OC(F)(F)F)cc2[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962639535 QORUWBUOUBVJCL-UQBPGWFLSA-N 465.475 4.528 0 1 JJAF CC[C@H](C)c1ccc(NC(=O)C[C@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962642730 RBEHDOXCWQCTNJ-JOGUKUGOSA-N 464.484 4.942 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963135821 FHICWNJZTYUZKD-RRQZXNHTSA-N 495.620 4.719 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 963177498 NYMGBVRYVFLFLD-PDPLOHQNSA-N 464.915 4.695 0 1 JJAF CN[C@H](C)C(=O)Nc1cc(-c2c(Cl)cnc3ccccc23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772585637 GMMQYLICBHTHGS-CYBMUJFWSA-N 495.370 4.797 0 1 JJAF COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1)OC 1772643522 AOWKBRDSGSHTGO-IRJFHVNHSA-N 478.033 4.735 0 1 JJAF COc1ccc(CN(C(=O)CSC2=CN=N[C@H]2C)c2cc(OC)c(OC)c(OC)c2)cc1 1857764332 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HUMNATHSWIDFMN-UHFFFAOYSA-N 472.534 4.971 0 1 JJAF biogenic COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 14971316 MNECACXIBPFIKN-VWLOTQADSA-N 451.611 4.691 0 1 JJAF O=P(O)(O)[C@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 26005742 PIBUIEXHVFJHNQ-IZZNHLLZSA-N 499.511 4.640 0 1 JJAF in-vivo CCOC(=O)Cn1c2ccccc2[n+]2c(C(=O)OCC)c3c(cc12)-c1cccc2cccc-3c12 26826712 XIEDAWQAOHQXRP-UHFFFAOYSA-N 451.502 4.920 0 1 JJAF CCCCn1c2nc(Cl)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29050817 VNUKLVWIQNHPIW-UHFFFAOYSA-N 459.941 4.547 0 1 JJAF Cc1c/c(=N\C(=O)CN2CCCCC2)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 40379484 KFYVILMYZIEDRB-UHFFFAOYSA-N 451.958 4.687 0 1 JJAF CCN1CCN=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 40914614 ITLJHZYOXMHBHS-UHFFFAOYSA-N 482.371 4.975 0 1 JJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72101808 LFRSCQXGWPOWRL-QFIPXVFZSA-N 495.954 4.850 0 1 JJAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(N)c3)oc2c1 72139894 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COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(Oc3ccc(CC(=O)O)cc3)cc21 299859076 VTFFOPLXRUPSNW-UHFFFAOYSA-N 487.961 4.910 0 1 JJAF CCC(=O)N1N=C(c2ccc(OC)c3c2OC(C)(C)C=C3)C[C@H]1c1cc(OC)c(OC)c(OC)c1 299863495 PENRRKXVDJDZRN-FQEVSTJZSA-N 480.561 4.993 0 1 JJAF CC(=O)O[C@@H]1O[C@@H]([C@@H]2CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]12C 299870174 OJBGNWDNIGFDEV-OAGONKCDSA-N 462.627 4.821 0 1 JJAF in-vivo CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3)[nH]c2c1 586881769 YEUYNKXMOKVFQF-UHFFFAOYSA-N 463.559 4.934 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@H]1c1cccc(Cl)c1Cl 587054139 CNSAFCLSUFZMJQ-OAQYLSRUSA-N 499.354 4.766 0 1 JJAF COc1cc2nc([C@@H]3C[C@H](Oc4ccc(F)c(Cl)c4)CN3C(=O)OC(C)(C)C)[nH]c2cn1 587142198 NJFFZGKZWMPLPS-UGSOOPFHSA-N 462.909 4.889 0 1 JJAF Nc1ncnc2[nH]c([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc12 587222397 KKPZZRPTJIQYFH-QFIPXVFZSA-N 462.513 4.563 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329930 AWGZYXAIVNNXKM-RRUWSJJJSA-N 483.536 4.579 0 1 JJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(CO)cc21 587357979 VHDYUDYRPBKRQC-LITSAYRRSA-N 466.464 4.871 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(C)cc(O)c2C(=O)c2c(O)cc(OC)cc21 587480048 MWYHZBZTYROSGV-HHHXNRCGSA-N 460.482 4.526 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(Br)cc2)N1 587686149 ZQEZVONWZORYFK-WYRIXSBYSA-N 471.164 4.993 0 1 JJAF COc1ccc([C@@]2(CC(C)(C)C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587804296 ANLSJZOHBUOZPU-WHEQGISXSA-N 450.348 4.876 0 1 JJAF COP(=O)(C[C@@]1(COc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21)OC 587846013 CLLOKDMCNYUOCQ-VBKZILBWSA-N 472.291 4.883 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1ccccn1 653730404 ARXBAOIZXCCQAV-LAUBAEHRSA-N 488.583 4.589 0 1 JJAF CC(=O)Nc1ccc(NC2=C[C@]3(CCC2)c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N23)cc1 962675927 XFTKXLKBGGMLOM-IZLXSDGUSA-N 470.573 4.667 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(CCOc3c(Cl)ccc(Cl)c32)N1 962707892 YVGUDSYOOWUNPW-KBXCAEBGSA-N 450.215 4.776 0 1 JJAF CC(=O)Oc1ccc([C@]2(c3cc(F)c(F)c(F)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731906 UUWRHFIWHICCBM-XUZZJYLKSA-N 493.403 4.967 0 1 JJAF CC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170564 ABUDCRIJOWVRBM-BEFAXECRSA-N 490.703 4.943 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C 963842274 WWMKOTKIOMMNDG-GNKDASKISA-N 486.609 4.856 0 1 JJAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCc2cccc(Cl)c2)C[C@H]1O 2356289074 PEHVRPMKIGYNPV-CWBXHPNXSA-N 491.941 4.506 0 1 JJAF CN[C@@H]1[C@H](O)C[C@H](O[C@@H]2CC=C(C)CC(C)=CC=CCCCCNC(=O)C=CC=C[C@H]2C)O[C@@H]1C 2356696111 ITUGKYIZQDNKMM-SYHBSSCQSA-N 486.697 4.733 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)C2)C1 2356696552 FJJQNQUIZRSMKR-ZZHUZKAFSA-N 460.699 4.839 0 1 JJAF CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@H]3CC[C@@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@@]3(C)CC[C@@H]2C1(C)C 2356721685 LZBXCRPVMLUQBA-VWBLKACDSA-N 472.622 4.813 0 1 JJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356731854 HFUAUHBPXIPIFS-BQCNJYNSSA-N 457.655 4.789 0 1 JJAF COc1cc([C@@H]2C/C(=C3/C(=O)N=C(C)C=C3C)NN2c2ccccc2F)cc(OC)c1OC 103991058 XQLNXPGQSZOCCD-IRJMIRDBSA-N 451.498 4.509 0 3 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)c1OC 4052821 NROFLYWUAQNKQU-WIOPSUGQSA-N 482.939 4.947 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)C1 4208498 XELUAKLFTQHUBQ-NSHGMRRFSA-N 475.998 4.619 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCC(C)(C)CO 4216616 GXAUPMUQFKTDOX-NHCUHLMSSA-N 499.446 4.615 0 1 JJAF COc1ccc2c(c1-c1cc(F)cc(F)c1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 28476408 BYEWHSCNZITTAZ-RPWUZVMVSA-N 495.478 4.818 0 1 JJAF C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C(=O)N(C)C 29041319 BBJFDODASSZYKE-QGZVFWFLSA-N 484.535 4.766 0 1 JJAF C[C@@H](C(=O)NCC=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 38362099 WPPFGBIUGCNVBO-MRXNPFEDSA-N 488.531 4.827 0 1 JJAF O=C1CCCN1CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 39470893 MLQAHECZEBQZAW-QHCPKHFHSA-N 497.599 4.884 0 1 JJAF CCOC(=O)CCc1c(/C=C/c2ccc(O)c(OC)c2)n[nH]c1/C=C/c1ccc(O)c(OC)c1 40413437 NCTUBGQLOUKYIP-YOYBCKCWSA-N 464.518 4.675 0 1 JJAF O[C@@H](CNCCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)COc1ccccc1 43120382 RSTQEHFTTGCKCJ-QFIPXVFZSA-N 456.011 4.721 0 1 JJAF COc1cc(N2CCN(C3CCN(c4c(F)ccc5cccnc45)CC3)CC2)c2ncccc2c1 49089054 QZUWVQMRRZIPEG-UHFFFAOYSA-N 471.580 4.722 0 1 JJAF COC(=O)c1ccc(Cl)cc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66102234 HPUWLVLAYRUNLF-UHFFFAOYSA-N 480.856 4.590 0 1 JJAF O=S(=O)(CC1=NCCS1)[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccccc1 72119788 YKIIQNLUMXKPAB-DQEYMECFSA-N 461.612 4.581 0 1 JJAF COCCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccc(F)cc2)n1 82141255 QRPIEDIHBOWHRU-UHFFFAOYSA-N 462.447 4.680 0 1 JJAF CC(C)[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206665 HXFBOHAIHQMWNK-QHCPKHFHSA-N 474.605 4.571 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl 95581728 DJBVYMJJKKWZOY-UHFFFAOYSA-N 476.345 4.777 0 1 JJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95699395 KGEIMYZEFZAFAT-BVFVYWQFSA-N 483.628 4.620 0 1 JJAF CCOc1ccccc1N1CCN(c2[nH]nc(-n3nc(C)cc3C)c3nc4ccccc4c2-3)CC1 100863659 VBYLDKRBXQQZQI-UHFFFAOYSA-N 467.577 4.591 0 1 JJAF CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCN2)s1 118252274 CHNFFKTYQXXRJW-CASIIOJSSA-N 497.583 4.527 0 1 JJAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccc(F)cc2)c1 146837048 WVEHUIVVPBXOJC-UHFFFAOYSA-N 453.857 4.916 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 169367032 FMDTZGRGHLMLSW-JWUVWSEFSA-N 494.510 4.658 0 1 JJAF COc1cc(OC)c(C)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204149110 UXRRRYIVIGHOBW-UHFFFAOYSA-N 486.620 4.980 0 1 JJAF C[C@@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC(=O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3 255205732 DHYNMMKCYKLJKR-VNAZUZDQSA-N 490.725 4.795 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C(=O)O 255222031 JXYDIMPGHDVMBF-VNLHVAHUSA-N 488.709 4.887 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299882570 PZOVMRLIUGXAOX-NOOIUNMQSA-N 478.976 4.550 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(Br)c(F)cc2[nH]1 586946600 RVXSXSPHTMWEIW-UHFFFAOYSA-N 472.386 4.733 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cccc(I)c2[nH]1 587000232 HEQYMKHMLHCQIL-ZDUSSCGKSA-N 481.135 4.654 0 1 JJAF CC(C)Oc1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108480 NFMFYWJOIQNIAL-SFHVURJKSA-N 453.486 4.895 0 1 JJAF COC(=O)c1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)cc4F)c3)[nH]c2c1OC 587144193 UKULEYFDOYIJBO-UHFFFAOYSA-N 450.422 4.538 0 1 JJAF CC[C@H](c1nc2ccc(OC(F)(F)F)cc2[nH]1)n1cc(I)c(C)n1 587186217 UZVAYVZHMGVMLM-CYBMUJFWSA-N 450.202 4.570 0 1 JJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(I)cnc3[nH]2)c(C2CC2)n1 587229534 HQIBLDZTQOXVII-UHFFFAOYSA-N 491.333 4.527 0 1 JJAF COc1c2c(c([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c3c1OCO3)CCN(C)C2 587342860 HQBOIRDDLMUKOI-DFHRPNOPSA-N 491.515 4.531 0 1 JJAF CN(C)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346713 SMZLFVLPGJUCJU-FGVLERHLSA-N 482.552 4.715 0 1 JJAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348152 GILKWPDKGKJZKO-XNMGPUDCSA-N 480.488 4.756 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CC[C@]4(C)[C@H]5CC[C@]6(C)C(=O)CC[C@H]6[C@@H]5CC[C@H]4C1=O)[C@@H](C2)C3=O 587447276 OZYFBDDUVSTSNK-LSDCJWJFSA-N 462.586 4.972 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4c(ccc5c4CCC[C@]5(C)CO)-c4occ(C)c41)[C@@H](C2)C3=O 587447928 AEQMLUZDGOOHEF-XYQOHPTNSA-N 470.521 4.689 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C(=O)O)cc1)(c1cc(OC)ccc1OC)CC2=O 587482121 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470.451 4.776 0 1 JJAF CCOC(=O)c1c(NC(=O)C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)sc(C)c1C 587863602 DMHSACOFYLHOHY-UHFFFAOYSA-N 495.479 4.711 0 1 JJAF C=CS(=O)(=O)N[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621478209 HRPYAJCDQIQIRV-TZIWHRDSSA-N 470.978 4.661 0 1 JJAF CC(C)c1cc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN(C)C)c2cc1F 653741198 NHTUEHUHBYQRRF-UHFFFAOYSA-N 453.602 4.524 0 1 JJAF Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2Br)cc1 653786514 KDIYIWIGGKAHDN-UHFFFAOYSA-N 479.286 4.509 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(C3OCCCO3)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638387 TUCXCMFADHLAQP-XZOQPEGZSA-N 481.545 4.661 0 1 JJAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2C2(CCC(C3CCC4(CC3)OCCO4)CC2)N1 962640850 XGZBCUGPGHTFFD-GXPWMBGSSA-N 469.500 4.503 0 1 JJAF CC(C)(C)OC(=O)n1ncc2cc([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)ccc21 962709385 QMRPETYQCKXZJK-HKUYNNGSSA-N 479.430 4.666 0 1 JJAF COc1cccc(OC)c1[C@]1(c2ccc(OC(C)=O)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962728071 CACJSAWWDLSWSP-HFZDXXHNSA-N 499.485 4.567 0 1 JJAF COc1cc2c(cc1OC)[C@](C[C@@H]1CCOC1)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963137531 FJZXIUQODLMIOV-WRONEBCDSA-N 472.585 4.655 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CC(F)(F)F)c1ccc(F)cc1F 963150807 SIZRLYFFFFUFNF-KUHUBIRLSA-N 478.439 4.864 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772577820 OQKWYTNVASNVLC-LJQANCHMSA-N 496.992 4.733 0 1 JJAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(Cl)cc3)nn1)CC2 1772631299 LNZGSADNFNVTHK-VQIMIIECSA-N 481.980 4.947 0 1 JJAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4cccc(Cl)c4)n3)cc2)ccn1 1772635997 AHOIPNZLXMJZTI-UHFFFAOYSA-N 459.893 4.596 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCNC(=O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772641125 WQUOXLFKKGSHNM-ZBFHGGJFSA-N 466.944 4.608 0 1 JJAF Cc1ccccc1NC(=S)N1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(N)=O)C1 1857615626 PZAWLGPDBCKJFX-UHFFFAOYSA-N 485.034 4.816 0 1 JJAF CN1CCN(C=C2Nc3ccccc3C(=O)N2Cc2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1 1857622289 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CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1 13672031 BKGNWAOTMICOMA-UHFFFAOYSA-N 450.890 4.786 0 1 JJAF NCCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F 13740068 FUSRPRSCRXUGSC-UHFFFAOYSA-N 491.461 4.892 0 1 JJAF COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccccc43)cc1)cn2C(=O)N(C)C 13776692 GIZVGESTSUJUKL-UHFFFAOYSA-N 494.551 4.895 0 1 JJAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1)c1ccc(F)c(Cl)c1 25214715 XIUMNZWSFZNKEF-QMHKHESXSA-N 495.913 4.641 0 1 JJAF biogenic CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCC3CCCCC3)CC2)cc(C(F)(F)F)n1 28572070 OICMTYRVBGKDDA-UHFFFAOYSA-N 498.638 4.575 0 1 JJAF CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@@H]3C(CO)=CC[C@H]4[C@@H](CC[C@@]4(C)O)C3(C)C)[C@@]2(C)CC[C@H]1O 28647088 WWNUXCFWCRMYCN-ONGCRIIZSA-N 492.741 4.994 0 1 JJAF COC(=O)CCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 40575769 OMRLRYXSQPOWGP-NZWSRSCESA-N 473.654 4.813 0 1 JJAF 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JJAF COC(=O)c1ccccc1S(=O)(=O)N[C@H]1CCCCCCCCCCC(=O)O[C@H](C)CC1 103218240 OKPCIFSVBPWUQB-UXHICEINSA-N 467.628 4.747 0 1 JJAF CCOc1ccc(-c2nccs2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1 169702647 XQMOFIGMIFZRCP-UHFFFAOYSA-N 493.585 4.898 0 1 JJAF COC(=O)c1cnc(N2CCN(c3nnc(-c4ccccc4-c4ccccc4)c(C)c3C)C[C@H]2C)cn1 201150350 NSEMGRHHSHKGNG-LJQANCHMSA-N 494.599 4.719 0 1 JJAF CC1(C)OC(=O)C=C[C@]12C[C@H]([C@]1(C)C=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]413)O[C@]2(C)Cl 238781873 ZWBWHPXRWWLUJK-UMGSYFEFSA-N 488.964 4.610 0 1 JJAF COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(CCCN(Cc3nc[nH]n3)[C@H]2c2ccccc2)C1 253688258 CUFZTGAKJQIXIH-DKLXNKCPSA-N 488.510 4.992 0 1 JJAF Cc1c(CNC(=O)c2ccc(Cl)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(Cl)cc1)CCC2 473089104 KKOPPZVVTPZZED-UHFFFAOYSA-O 483.419 4.704 0 1 JJAF CCOc1ccc2c(c1)[C@@H](Cc1ccc(OC)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2 473106370 WSLRFAFLVVIDQF-AREMUKBSSA-N 474.601 4.561 0 1 JJAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)c1 586939467 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JJAF O=C(COc1cccc(Br)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657453 UUKZWCDXFJDUPY-UHFFFAOYSA-N 453.267 4.684 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2OCCCO)N1 587681343 SGTWDUZPRPNXNR-WLRWDXFRSA-N 473.180 4.736 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(F)c2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587721570 PMBDUJVKVGJQGZ-GSDQLPOLSA-N 478.255 4.876 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(I)c2)N1 587738895 RPMIJAUDEAQUDW-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587857998 NUSFTAYXFLPWDK-KPWVOAKYSA-N 495.414 4.899 0 1 JJAF COC(=O)c1cc(-n2c(O)cc(-c3cccc(OC)c3)c2O)c(Cl)cc1Br 587937064 NEGPVSMFGMIWAP-UHFFFAOYSA-N 452.688 4.767 0 1 JJAF Cc1cc2c(cc1F)C(c1ccc(Br)cn1)(c1ccc(Br)cn1)NCC2 962300577 PSQXZJAUEKXSHG-UHFFFAOYSA-N 477.175 4.887 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(C[C@H]3CC[C@]1(C(=O)O)C3(C)C)N2C(=O)OC(C)(C)C 962711477 PIJLYHUDLIIEGP-PCSAQGNASA-N 487.568 4.583 0 1 JJAF 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2356529126 UVNAIYWPELBJEE-UNUQGFHASA-N 471.774 4.761 0 1 JJAF CC(=O)OC[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@H]2[C@@H](C)C=C[C@@H](C)C(C)C 2356751645 AMKWDCOUOQBESH-AOZIWMQOSA-N 488.709 4.896 0 1 JJAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@]14C=C[C@H]5C[C@@]1(C[C@]41CCC[C@@H]1[C@@H]5NCCNC1CCCCC1)[C@@](O)(C3)C2 2356771460 YCVUXZLAQBBJDL-LAXZRHANSA-N 492.748 4.718 0 1 JJAF CO[C@@H]1c2cc3c(nc2[C@]2(C)OC(=O)C[C@@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@@H]1c1ccoc1 2356798200 OYYZMRLGAAQTPV-TUMOOCHZSA-N 463.530 4.814 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 772788 IRGSSMOMSPFLRJ-VWNXMTODSA-N 450.922 4.765 0 1 JJAF O=c1cc(-c2nnn[nH]2)oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc12 3784423 VJOIDJREUDLKFV-UHFFFAOYSA-N 477.480 4.679 0 1 JJAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CC2CCCCC2)CCCC4)C[C@@]3(O)[C@H]1C5 13586589 XZRPKQLMWUXWPM-QVDUQQMDSA-N 474.645 4.572 0 1 JJAF CC1(C)[C@H](Br)C[C@H](O)[C@@](C)(Br)[C@@]12Cc1cc(Br)ccc1O2 14769711 HCBUQIUMHCLVBM-OCVGTWLNSA-N 483.038 4.831 0 1 JJAF biogenic O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2cc(Cl)ccc2c1)c1ccc(-n2ccccc2=O)cc1 28822851 CUYPDLAYCUJXEY-LOSJGSFVSA-N 485.971 4.725 0 1 JJAF Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2F)c(=O)nc1N 29396871 HOYMCLBCVGEXOY-OHSXHVKISA-N 485.559 4.768 0 1 JJAF CO[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O 40915098 ZOGQVDNJFFFWNX-HXOBKFHXSA-N 463.534 4.627 0 1 JJAF Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2 43201479 DWMYQJBUFRLTQG-GORDUTHDSA-N 487.604 4.921 0 1 JJAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@@H]1C1CC1 45316606 YXESTJAWJQYHFN-IBGZPJMESA-N 453.417 4.774 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O 73170223 IMEJCGXQUNKMSK-UHFFFAOYSA-N 491.372 4.580 0 1 JJAF CN1CCC[C@H]1CCn1c(CCc2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187453 RTVNWTWQUVDNSV-DEOSSOPVSA-N 472.612 4.890 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82210934 XOLBTEVWFWNJAL-DNQXCXABSA-N 488.669 4.509 0 1 JJAF C[C@@]12C[C@H](NC(=O)N1c1ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc1)c1ccccc1O2 100438795 WOKQKVGNJBYWIW-RBJSKKJNSA-N 486.547 4.558 0 1 JJAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCC3CCCCC3)C2)C1=O 101645578 OHZRRHQRTPHHES-RBBKRZOGSA-N 454.611 4.815 0 1 JJAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1 103135150 ZRCBHBBXCWMGGD-QFIPXVFZSA-N 454.574 4.761 0 1 JJAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)C3CCCC3)cc2F)CC1 103227808 OTNUGEUGUJPRBL-AREMUKBSSA-N 480.628 4.686 0 1 JJAF C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCCC(=O)O)C3=O 103237837 OPCQWQMQPFYESC-SELUXCBJSA-N 485.621 4.510 0 1 JJAF O=c1[nH]c(-c2ccc(S(=O)(=O)N(CCC(F)(F)F)c3cc4ccccc4s3)cc2)ns1 115232810 UTCUDJBSIMPCLK-UHFFFAOYSA-N 485.534 4.861 0 1 JJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2cccc(F)c2)CCCN(C)C1 140785961 WSDWOZPNLCJMKD-NRFANRHFSA-N 456.505 4.926 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccn1)CC2 143949661 HOFNGKWFGGIDCS-UHFFFAOYSA-N 464.493 4.608 0 1 JJAF Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1C[C@@H]1CCCN(C(C)C)C1 169323235 PLNVEKRGBWVHLB-HXUWFJFHSA-N 459.569 4.817 0 1 JJAF COc1ccc(/C=C/c2oc3c(OC)c4occc4c(OC)c3c(=O)c2CN2CCOCC2)cc1 169351364 FMSYMKPAGSAPDU-RMKNXTFCSA-N 477.513 4.568 0 1 JJAF CCOc1cc(-c2nncn2C)ccc1Nc1cc2cc(-c3cnn(CC4(O)CCC4)c3)ccc2cn1 207712425 CISPDRPYMFFYET-UHFFFAOYSA-N 495.587 4.951 0 1 JJAF COc1cc(-c2cnc(C#N)n2C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207733498 NLWSOZFGFLYLNG-UHFFFAOYSA-N 493.571 4.894 0 1 JJAF CCc1nc2ccc(C3CCN(CC(N)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 217882526 YCMOBEDIPWHWHS-UHFFFAOYSA-N 492.624 4.592 0 1 JJAF O=S(=O)(c1cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)ccc1Cl)N1CCc2ccccc21 586956402 JNWAVAKPBUEMJQ-UHFFFAOYSA-N 481.961 4.796 0 1 JJAF Nc1cc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2cc1N 586965331 JCOJKXXTABMMMT-UHFFFAOYSA-N 451.943 4.573 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3c(Br)ccnc3[nH]2)c1 587050266 XGFORJFTENIUCD-VOTSOKGWSA-N 462.735 4.764 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(Cl)cnc5[nH]4)c3n2)cnn1C 587128819 DPESLSIJXDBVRA-UHFFFAOYSA-N 468.899 4.928 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@H]4c4cccc(F)c4F)[nH]c3c2)cc1 587153335 YQDNVSLTXMIYIQ-ZWKOTPCHSA-N 455.486 4.922 0 1 JJAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587194105 LMYGTGYUWNDCLD-LBPRGKRZSA-N 465.314 4.862 0 1 JJAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329197 DASYLYBQDFPPPA-RDPSFJRHSA-N 460.379 4.766 0 1 JJAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4c(oc5ccccc54)c(-c4cccc(OC)c4)c3C[C@@H]2CN1 587363665 SDNBPCPMLLMJCD-PNCHPQGNSA-N 456.542 4.913 0 1 JJAF Cn1c(N)c([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnc1=S 587378092 UJLBITVNLONGMR-GJZUVCINSA-N 473.529 4.879 0 1 JJAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379650 ZCKNWLSAKZOABC-ILBGXUMGSA-N 452.503 4.662 0 1 JJAF COc1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587537688 AMAWCZRYEBBVRR-KNQAVFIVSA-N 457.276 4.875 0 1 JJAF C[C@]1(c2c[nH]c3ccc(Br)cc3c2=N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547755 RLOBVTSMGJZBRK-HYBUGGRVSA-N 477.314 4.992 0 1 JJAF COc1ccc(Cn2nc(C)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587580798 JHYAQCNNPGEBAN-SHQCIBLASA-N 456.498 4.965 0 1 JJAF COc1ccccc1/C=C1/N2CCC(CC2)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587588385 KJZKUQOCSDKDBP-SHAYYHJQSA-N 455.510 4.868 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(C4CC4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[nH]1 587591807 XBISBHCQLREHJW-LVXARBLLSA-N 471.469 4.714 0 1 JJAF COC(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N1CCCCC1 587593644 KRODUEKIHXLGMV-BVAGGSTKSA-N 459.498 4.872 0 1 JJAF CCOc1ccc(-c2nn(-c3nnc(-c4ccccn4)s3)c(=O)c3ccccc23)cc1OCC 587670547 LKMOGRBKFHAXSY-UHFFFAOYSA-N 471.542 4.764 0 1 JJAF COc1cccc(NC(=O)C[C@@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587740152 DBFWZBJUPJMDGH-OWJWWREXSA-N 484.369 4.798 0 1 JJAF COc1cccc(OCc2ccc(-c3nc4ncc(I)cc4[nH]3)cc2)c1 587780490 ASDURPXZBVYSAP-UHFFFAOYSA-N 457.271 4.817 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCc3c(Br)ccc(F)c32)N1 962704050 UCQWKKKJWRLVER-YJBOKZPZSA-N 462.212 4.535 0 1 JJAF CCOC(=O)c1cccc([C@]2(c3ccsc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962706186 WRHYYJJZORCOPN-NFBKMPQASA-N 493.478 4.974 0 1 JJAF CCOc1ccc([C@]2(C)c3ccsc3CCN2Cc2ccco2)cc1CN1CCOCC1 962715002 SPLOPKQDFDDBOS-AREMUKBSSA-N 452.620 4.894 0 1 JJAF CCOC(=O)CCCC[C@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964980 KJEBGYPCPAEAKF-FDDCHVKYSA-N 469.887 4.723 0 1 JJAF c1cncc(CN2CCc3sccc3[C@@H]2c2ccccc2OCCCCN2CCOCC2)c1 962997270 LEACJLXVQRXSGM-MHZLTWQESA-N 463.647 4.782 0 1 JJAF Cc1sc2c(c1C)CCN[C@@]2(C)CC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 963015402 BAGHIJBAAMAVHF-NRFANRHFSA-N 486.991 4.532 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](CCC3OCCCO3)(c3cccc(Cl)c3Cl)c3cccc1c32 963023627 KDQSRYRTLWHZPG-IZHWHUGBSA-N 461.389 4.834 0 1 JJAF COc1cc(N[C@@H](C)CCCNC(=O)CCCc2cc(=O)oc3cc(O)ccc23)c2ncccc2c1 1772601783 XRANMPOWHNYQGY-SFHVURJKSA-N 489.572 4.775 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCC(=O)N(C)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772608598 LMRULKQGHRURQF-QAPCUYQASA-N 480.971 4.950 0 1 JJAF CC(C)NC(=O)COc1cccc(-c2ncc3c(Nc4ccc5[nH]ncc5c4)cccc3n2)c1 1857615362 LMJPUXPTYLIRIY-UHFFFAOYSA-N 452.518 4.820 0 1 JJAF Oc1ccc(C=C(c2cc(O)cc(O)c2)[C@@H](c2cc(O)cc(O)c2)[C@@H](O)c2ccc(O)cc2)cc1 2356526674 GCORPFHXPBERCR-IZLXSDGUSA-N 472.493 4.978 0 1 JJAF CC(C)C(=CCO)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]21C 2356720167 SGKWZKAHXPOQBY-LNUIHAHMSA-N 458.683 4.779 0 1 JJAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C 2356800748 REKYPXVTLUHSRC-CNYVHCEESA-N 474.726 4.937 0 1 JJAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc21 169309848 QBMLPMWWISTVQZ-XIFFEERXSA-N 472.488 4.782 0 3 JJAF COC(=O)[C@](O)(c1ccccc1)[C@@H](Nc1ccc(OC)cc1)c1ccc(Br)cc1 206048403 QWGZNPMQTZELEU-GMAHTHKFSA-N 456.336 4.672 0 3 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 767622 NLMUMHMWVKKZCW-BDYUSTAISA-N 474.557 4.553 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OCC)c2)c1 767902 PSNVCPLZDWMBIL-XCZPVHLTSA-N 488.584 4.943 0 1 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2OC)c(OC)c1 773314 NIOLTKGLFJFECB-UKILVPOCSA-N 480.948 4.774 0 1 JJAF CC(C)(CO)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1F 775233 ZFVAUJIIUVELAI-UHFFFAOYSA-N 465.294 4.798 0 1 JJAF O=C(Nc1ccc(N2CCC(N3CCCCC3)CC2)c(C(=O)O)c1)c1ccc(Br)cc1 8602102 DREFKYOOKPWFNX-UHFFFAOYSA-N 486.410 4.854 0 1 JJAF COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3cncs3)CC2)c1 12329134 KNWPPTHIQWAHQZ-UHFFFAOYSA-N 457.559 4.691 0 1 JJAF CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c(Br)cccc21 13471133 LUHZBXZMFRLZLL-XMMPIXPASA-N 453.380 4.527 0 1 JJAF FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(COc2ccccc2)CC1 13557079 PQKNFAWAMLXULV-UHFFFAOYSA-N 451.521 4.717 0 1 JJAF COc1cc(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc(OC)c1OC 13859515 RAHJYUHWGCMOFT-UHFFFAOYSA-N 484.354 4.663 0 1 JJAF C[C@@](N)(CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 28525387 JMKBMTONIQGJQV-DEOSSOPVSA-N 464.495 4.991 0 1 JJAF Brc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(Br)cc4)n23)cc1 28712775 VEBIMHWTNUHWGD-UHFFFAOYSA-N 470.128 4.631 0 1 JJAF CN(C)c1ccccc1CC(=O)N1C[C@@H]2C(=O)CSC(c3ccccc3)(c3ccccc3)[C@H]2C1 29344433 IEUUCAURFSXHRZ-DQEYMECFSA-N 470.638 4.629 0 1 JJAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)cc2F)nc1 36338762 FIQPJIJRSFQYAS-UHFFFAOYSA-N 468.457 4.619 0 1 JJAF CC(C)(C)CC(=O)OC[C@@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 40380662 OYXATRIGFQXFSX-KUOCBICCSA-N 468.390 4.765 0 1 JJAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1 49020454 KEPLONZHLUBUHL-UHFFFAOYSA-N 491.332 4.527 0 1 JJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc(OC)cc2)=N[C@@H]1c1ccccc1 66148661 AKQOTACIANWRTH-AREMUKBSSA-N 455.558 4.845 0 1 JJAF Cc1ccccc1NC(=S)NC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl 71281881 VLVOQAYDGIQTTR-UHFFFAOYSA-N 478.961 4.896 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491.591 4.506 0 1 JJAF COc1ccccc1[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963521871 CWSQFVLFGAQNHE-YADARESESA-N 457.448 4.619 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccccc2Br)N[C@H](C)Cc2c(OC)ccc(OC)c21 963631352 DDIULFAMKICJJQ-CMJOXMDJSA-N 462.384 4.587 0 1 JJAF O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3)CC2)CC1 1772615732 VECUWLITDSFQFD-UHFFFAOYSA-N 499.080 4.501 0 1 JJAF CCNC(=O)c1cc2c(-c3cc(NC(C)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1 1857534575 RVIRKLVYYGWHDE-UHFFFAOYSA-N 472.545 4.651 0 1 JJAF COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12 3221205 CPYTVNJMPDKELZ-VWLOTQADSA-N 474.513 4.531 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCc1ccccc1OC 773222 HZVQBJWQMKVJMF-BDYUSTAISA-N 490.556 4.519 0 1 JJAF O=C(NCCN1[C@H]2CC[C@@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1 13580513 AHIVDMYTJFPCST-IQCGEYIDSA-N 477.555 4.891 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CCC2)CC[C@]341 25999965 HFPMSLYRJZWXDH-LJEVCUPESA-N 457.614 4.859 0 1 JJAF COc1ccc(CN(CCc2ccc(NS(C)(=O)=O)cc2)Cc2ccc(Cl)cc2)cc1 26741630 MBOKRWCXZWTTDZ-UHFFFAOYSA-N 459.011 4.965 0 1 JJAF COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(C)=O 29395253 SQTKCBQGNAJMLB-DEOSSOPVSA-N 455.558 4.566 0 1 JJAF COc1ccc([C@@H]2C=CCN(C(=O)C3CCCC3)[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 36388582 VBNRORNFCCVSQY-CLOONOSVSA-N 450.554 4.881 0 1 JJAF CCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1 40401576 BMKZCNAGGQRCQV-UHFFFAOYSA-N 450.502 4.588 0 1 JJAF O=S(=O)(c1ccc(Br)s1)N1CCCCC(c2cccc(Br)c2)=N1 40763189 VRWHVENNQXXKMP-UHFFFAOYSA-N 478.231 4.852 0 1 JJAF C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2 43169720 XQDFKGVDOCCXNS-CRICUBBOSA-N 481.556 4.952 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cccc(C(F)(F)F)c3)C2)n1C 49035439 MLHRKLZCJRKSHO-LAUBAEHRSA-N 463.529 4.553 0 1 JJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCc2ccco2)cs1 82074769 YJKKGYPSNBYBTD-UHFFFAOYSA-N 462.531 4.723 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2C2CCCC2)cc1Cl 82191392 OMOKIBLUFMOXET-QFIPXVFZSA-N 465.985 4.947 0 1 JJAF O=C(Nc1ccc2c(c1)C(c1nc3cc(N4CCOCC4)ccc3[nH]1)=NC2)C1CCC(F)(F)CC1 96174701 PWYWZXUXGQXZBW-UHFFFAOYSA-N 479.531 4.515 0 1 JJAF COc1ccc2[nH]c([S@@](=O)Cc3nc(OC)c4c(-c5ccccc5)csc4n3)nc2c1 98082009 RNVQTNKREISLKY-WJOKGBTCSA-N 450.545 4.560 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@@H](C)c2ccccc2)cc1 116589573 WTGULUMCDDORRO-KHVXQDHOSA-N 451.655 4.710 0 1 JJAF CCO[P@]1(=O)N=C(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)Nc2ccc(C#N)cc21 116716983 ZGKPCSLVLWWBPF-KGMZSHBCSA-N 472.526 4.742 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 145208935 KQUKOBIYBROAEB-NBUKGNKGSA-N 481.681 4.952 0 1 JJAF C/C1=C\C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 169369546 PPADMZQKLQKZMX-QDBCXPIGSA-N 477.667 4.876 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2 202734402 LSLNVDDIXDWUPB-SVBPBHIXSA-N 454.680 4.686 0 1 JJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(C)cc12)C(=O)C1CC1 208600141 YIXGPYHEYGDUCW-UHFFFAOYSA-N 459.468 4.874 0 1 JJAF COc1ccc2cc([C@H](C)c3nc4s/c(=C\c5ccc(Br)s5)c(=O)n4n3)ccc2c1 299862952 KJAZUGFAZMQIBZ-SJWFJVLYSA-N 498.427 4.836 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 299875208 CQKRMCWBVRPFMB-OGCQJFBJSA-N 486.634 4.502 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Br)cc(Cl)c4[nH]3)cccc12 586941988 PZRVLFGNIXVTLN-UHFFFAOYSA-N 493.814 4.677 0 1 JJAF CCOC(=O)Cc1ccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2c1 586967691 CUJUTRBGZHZGQC-UHFFFAOYSA-N 482.993 4.980 0 1 JJAF Cc1cc(Br)ccc1OCc1nc2c(I)cnc(Cl)c2[nH]1 586981939 XDNWQZUYNUMNBU-UHFFFAOYSA-N 478.515 4.866 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587040818 CHKACHRJUROZRZ-GOSISDBHSA-N 479.027 4.637 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2)cc1F 587147842 STDKWEMDPOFVMS-UHFFFAOYSA-N 496.546 4.769 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnc5ccccc5c4[nH]2)cn3C2CC2)CC1 587171699 APODPAFBYFTQES-UHFFFAOYSA-N 482.563 4.709 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(=O)c3nn(C)cc3Br)cc1)CC2=O 587460614 UUUVERMBVYANGZ-HXUWFJFHSA-N 485.334 4.766 0 1 JJAF COC(=O)[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc2O1 587500344 WIRLKZPAPNJHCF-REWPJTCUSA-N 457.320 4.513 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1OC(C)=O 587540268 MEXVUQISYWCNMO-UGKGYDQZSA-N 485.286 4.792 0 1 JJAF C[C@]1(c2ccc(O)c(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569047 JVXXDUZNKDMIKH-GHTZIAJQSA-N 474.250 4.579 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)ccc1F 587572769 WRWAFUBHELJRPX-PXNSSMCTSA-N 462.214 4.839 0 1 JJAF COc1ccc(OCCn2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575168 DADJHWHKASQIIK-RPLLCQBOSA-N 457.482 4.984 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]3(C2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587590899 DALPZMUWZQAMFZ-YMSRPXOMSA-N 451.519 4.904 0 1 JJAF Cc1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c12 587651879 QIGGRXHEUCRUTJ-UHFFFAOYSA-N 473.895 4.797 0 1 JJAF CCOC(=O)[C@@]1(/C=C/Nc2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587741216 GLJLSAHSMNQTOK-WHHFSMLOSA-N 463.347 4.515 0 1 JJAF COCOc1ccc([C@@]2(c3ccccn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587770065 HWCLGDMGDHCLMH-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587791015 DZEMVILGFLICIJ-JCQPUDPBSA-N 489.341 4.588 0 1 JJAF CCN(CC)C(=O)[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587806003 UKCCDDQQHOOQFM-FATZIPQQSA-N 458.375 4.716 0 1 JJAF Cc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962675913 XDCOUZZGFQVUQV-WNEGJJPTSA-N 472.585 4.776 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(C)c(Cl)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691803 DGDNOVIASWDQIK-KNQAVFIVSA-N 487.877 4.992 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(OCC)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698590 NEGMRJICQIROGB-QPPBQGQZSA-N 497.485 4.819 0 1 JJAF Cc1[nH]nc2ncc([C@H]3c4[nH]c5ccccc5c4C[C@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)cc12 963013148 JIYAEOCSSLNZGL-GGAORHGYSA-N 485.931 4.642 0 1 JJAF COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)(c1ccccn1)N(C(=O)c1ccccc1N)CC2 963156551 JIXCIMUDOZWDDF-SSEXGKCCSA-N 479.580 4.980 0 1 JJAF C[C@@]1(c2ccc(SCC(=O)O)cc2F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192652 PAMFRRISOJUYMA-APWZRJJASA-N 477.863 4.537 0 1 JJAF Cc1cccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)c1C 1772570362 QSROKSRHRICBOT-UHFFFAOYSA-N 487.431 4.747 0 1 JJAF N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccc(C(F)(F)F)cc5)nn4)cc3)nc2c1 1857538760 CHFJMXKAJOUXLP-UHFFFAOYSA-N 477.450 4.692 0 1 JJAF O=S1(=O)C[C@@H](c2cccc(C(F)(F)F)c2)c2c(C3CC3)nn(-c3cccc(F)c3)c2O1 1857544324 ICOHSQZYWBIERG-KRWDZBQOSA-N 452.429 4.762 0 1 JJAF CCCCSc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 1857654608 GHGRFXTYCAUIBL-HRAATJIYSA-N 468.581 4.875 0 1 JJAF CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3[C@H]2[C@H](C)[C@@H]2[C@H](O)C[C@H](C)CN32)C1 2356762124 BGEMDFWGRZNPCG-LCTBWSNLSA-N 456.715 4.850 0 1 JJAF COc1c(C)c(OC[C@@H]2[C@](C)(O)CC[C@@H]3C(C)(C)CCC[C@]32C)c2c(c1C(=O)O)C(=O)OC2 2356864780 VZJCTOKVNRVWQZ-OQGFRWRESA-N 460.567 4.745 0 1 JJAF COc1ccccc1[C@@H](NC(=O)C1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccn1 61895567 YAQMLBJJKDORJD-AREMUKBSSA-N 480.008 4.740 0 3 JJAF CCOC(=O)c1cccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 61921153 NIHWGBDTUNCMLZ-WIOPSUGQSA-N 487.625 4.940 0 3 JJAF CC(C)OCCCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161368 TUUMGAZRFXSMNF-KDYSTLNUSA-N 480.008 4.668 0 1 JJAF biogenic CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4211149 DXVXRMUJGNHDOG-QQKQFIJSSA-N 464.949 4.680 0 1 JJAF CCCCC[C@H]1CCC[C@H](Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccn23)C1 27198653 QOJNNCCYNBNWIG-ROUUACIJSA-N 456.583 4.562 0 1 JJAF 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JJAF Cc1cc(NC(=O)COc2ccc(Br)cc2[C@H]2NCCc3cc(Cl)ccc32)on1 963390865 NUMYVZLBRDTNEP-NRFANRHFSA-N 476.758 4.652 0 1 JJAF CCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC2(CC1)COC(C)(C)C2 1857567020 AJDMAPXNQJGLOS-UHFFFAOYSA-N 477.602 4.832 0 1 JJAF C[C@@H]1[C@H]2[C@@](C(=O)O)(CC[C@H]3[C@@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@@H](O)C[C@@]5(C)[C@H]4C=C[C@]23O)CC[C@H]1C 2356412189 JXBQWUQZVYWFTP-ZQAZSIQHSA-N 474.682 4.641 0 1 JJAF COc1c(O)cc2oc(-c3cc(CC=C(C)C)c(O)c(CC=C(C)CO)c3)c(OC)c(=O)c2c1O 2356610510 NLZAMLFTBXZTJZ-UHFFFAOYSA-N 482.529 4.584 0 1 JJAF CC1(C)C[C@@H](NCc2ccc(F)cc2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 2356833500 KGTHJHXIYVIQBT-HSWFVFMJSA-N 456.602 4.941 0 1 JJAF OC[C@H]1CC[C@@H]2O[C@H](CCc3ccc(-c4ccc(F)cc4)cc3)[C@H](n3cc(C4CC4)nn3)C[C@@H]2O1 95797955 OGELFAIXZIUMOE-MGDFUXISSA-N 477.580 4.833 0 3 JJAF COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)c1 4238667 OJBYFMNFYNLAPW-UHFFFAOYSA-N 469.570 4.834 0 1 JJAF CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2)c2ccccc21 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NC(=O)CN[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 36324276 FIYPEZLIXJZQOT-CMKODMSKSA-N 460.418 4.631 0 1 JJAF O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSc1ncn[nH]1 38852126 DMLSEGLMTOIWBO-UHFFFAOYSA-N 489.944 4.615 0 1 JJAF C[C@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@@H](C)N1 40877944 XLNMHVBRWVMJDC-ZRZAMGCNSA-N 457.618 4.573 0 1 JJAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(-c5ccccc5)s4)CC3)c2c1 45191381 AHTMUKYFGQKKIQ-VWLOTQADSA-N 487.625 4.900 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC)nc1-c1ccc(-c2ccccc2)cc1 82159286 ZPHLSIHKSAZDDU-UHFFFAOYSA-N 476.621 4.782 0 1 JJAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@@H](c1ccccc1)CN2 82210204 JYFVOWWQKBYTSN-JOCHJYFZSA-N 464.610 4.514 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 82219998 ZHDBOOOGXZBTLS-DQEYMECFSA-N 468.663 4.552 0 1 JJAF CCOC(=O)Cc1nc2nc(N3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc2[nH]c1=O 82231673 ALCXKYJDOQAMSQ-UHFFFAOYSA-N 480.568 4.526 0 1 JJAF O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F 95920876 ONNNBBBPFLLYHY-UHFFFAOYSA-N 466.284 4.880 0 1 JJAF in-vitro Cc1cc(S(=O)(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O 96095116 FGSAXXBOZZGAEJ-UHFFFAOYSA-N 485.505 4.883 0 1 JJAF in-vitro COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 96283865 YECDMWPRVSKSOX-UHFFFAOYSA-N 458.543 4.683 0 1 JJAF CC(=S)NCCCC[C@H](NC(=O)CCCCCc1ccccc1)C(=O)NCc1ccccc1 96913409 REYXUGUJKLNDJQ-VWLOTQADSA-N 467.679 4.698 0 1 JJAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)OCc2ccccc2)cc1OC 96913929 SZQLQUFQJRUDTK-DEOSSOPVSA-N 491.584 4.606 0 1 JJAF CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc1ccsc1 98208149 FFSZNPGAUXCRFJ-UHFFFAOYSA-N 493.798 4.706 0 1 JJAF in-vitro CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCc2ccccc2)[C@@H]1C5 100948528 ORZIUHFLZJAQAE-NFRMDYDPSA-N 477.608 4.632 0 1 JJAF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCCCC2)cc(OC)c1O 103539677 YLKZNVNGYGMXQY-JOCHJYFZSA-N 454.567 4.866 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@H](C)CN4CCCCC4)cc3)oc2c1 139590286 XNLBVFDZJKXQBS-RTBURBONSA-N 460.578 4.998 0 1 JJAF O=C1N=C2/C(=C/c3ccc(Br)cc3)CNC[C@@H]2[C@H](c2ccc(Br)cc2)N1 169730005 IYKOKWZYMIIDDC-OZNDBLHSSA-N 475.184 4.720 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCCc1cccc(F)c1 206944586 COTPXDCZRIDSMA-OAQYLSRUSA-N 490.940 4.726 0 1 JJAF COc1cc(/C=C/COC(C)=O)ccc1Oc1cc(/C=C/COC(C)=O)cc(OC)c1OC(C)=O 238773295 XNSOIXLZHQWGFS-CDJQDVQCSA-N 484.501 4.574 0 1 JJAF C/C=C(/C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 255213527 GQSRIBUSVVSLSQ-BPYDGPEBSA-N 462.715 4.937 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299876569 FXNWFSFLRHBVCD-NWUUUONKSA-N 452.595 4.824 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(C)C 586933254 OGFXYUULHCXRAT-CYBMUJFWSA-N 472.327 4.641 0 1 JJAF Cc1ccc(-n2cnnc2SCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1Cl 586966786 RPYNQKXZCPHZGR-UHFFFAOYSA-N 478.759 4.858 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587080034 KFXNHAZYGMKZGD-NRFANRHFSA-N 455.923 4.702 0 1 JJAF COC(=O)[C@@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321358 JCONUWXFJSIQLU-OFNKIYASSA-N 471.278 4.721 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353401 YYKNUOYVMBUCMM-LSYYVWMOSA-N 492.499 4.707 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)ccc1N1CCOCC1 587539082 HMRLQAHMFDVEMK-ZJSXRUAMSA-N 482.330 4.694 0 1 JJAF O=C(O)CC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548763 VNVCXYJFYGTLCW-OFNKIYASSA-N 469.287 4.877 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12[C@H]1CC[C@H]2N(C(=O)OCc2ccccc2)C1 587588793 SILWEXCZZNECFL-XECMSXCGSA-N 457.482 4.524 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccccc3F)c(=O)c3ccccc23)c(O)c1 587666104 AFXFPXOLFKDGJI-UHFFFAOYSA-N 462.550 5.000 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3nc4ccccc4[nH]3)c(=O)c3ccccc23)c(O)c1 587667676 PKDNHSDAELPABJ-UHFFFAOYSA-N 481.556 4.765 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccccc3OC)c(=O)c3ccccc23)cc1OCC 587672692 XYVVQDAENABVBH-GOSISDBHSA-N 488.540 4.977 0 1 JJAF COC(=O)c1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Br 587675246 ABVZRECWCNJPCC-OVWNDWIMSA-N 471.164 4.935 0 1 JJAF Cc1cc2ncc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)n2cc1Br 587678531 DASNBVBAVVZTQE-XTZNXHDOSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(I)ccc2N)N1 587740976 ZSJSEPZBTSFEPC-XYZCENFISA-N 475.143 4.573 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)NCCc1ccc(OC)c(OC)c1 587866468 KILHVXGFFKMHCR-UHFFFAOYSA-N 479.524 4.950 0 1 JJAF CCc1sc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Br 962648277 ZEPYMEOQUWIBEG-IUODEOHRSA-N 450.276 4.660 0 1 JJAF Cc1ccnc([C@]2(c3ccccc3Cl)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962672337 SWCDJQCACZLHEW-RRPNLBNLSA-N 457.961 4.982 0 1 JJAF NCCc1ccc([C@@]2(c3ccsc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)s1 963170275 JAVHHDVBYMXTLM-FOIQADDNSA-N 486.968 4.874 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCN(Cc3ccccc3)C(C)(C)C1)NCC21CCOCC1 963194039 WSZNVIBNMXFCIE-NDEPHWFRSA-N 450.623 4.625 0 1 JJAF O=C(O)c1ccc(Cl)cc1NC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccccc2)CC1 1772619228 HSVCYLPZDHBUAU-AVRDEDQJSA-N 455.986 4.652 0 1 JJAF CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1 1772623876 CFOBSDBTRZXUQZ-AIFCEMJISA-N 460.553 4.815 0 1 JJAF Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2cccnc2C1 1857548761 REDBFUZZRCSRMI-UHFFFAOYSA-N 495.461 4.812 0 1 JJAF COc1ccc2[nH]cc(CCNC(=O)CCCCN=c3c4c([nH]c5ccccc35)CCCC4)c2c1 1857556218 PHBSCELOIYHQSP-UHFFFAOYSA-N 470.617 4.967 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3cccc4cnccc34)c(O)cc2Br)C1=O 1857608107 SQVGLNGCEREVGN-UWVJOHFNSA-N 471.332 4.948 0 1 JJAF CCn1c2ccccc2c2cc(NC(=O)c3cccnc3NCCCN3CCOCC3)ccc21 1857758054 RXDLFTTXNNRSNO-UHFFFAOYSA-N 457.578 4.596 0 1 JJAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCNCC1 1911570374 AQRAUIQQBINJNH-UHFFFAOYSA-N 469.994 4.705 0 1 JJAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCC(n2c(O)nc3ccccc32)CC1 72121481 DLJFBZLIUCVRJF-XMMPIXPASA-N 471.565 4.701 0 3 JJAF Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1 8610755 IFQJLAIFSYOVAU-JOCHJYFZSA-N 467.573 4.771 0 1 JJAF Cc1ccnn1CC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 12078754 RMFNQTPKYIHAKK-OAQYLSRUSA-N 489.597 4.662 0 1 JJAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O 12358445 LSQNKVADWQLFIV-QHCPKHFHSA-N 451.906 4.730 0 1 JJAF CCCCc1nc(-c2cnccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742403 LCMJVAYPAKYSOR-UHFFFAOYSA-N 493.571 4.970 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I 13761888 IFHWCFRFKGCQMZ-GFDGQIBGSA-N 453.364 4.868 0 1 JJAF O[C@@H](COc1cc(F)cc2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 26978598 VHHQYCSMTQAWIB-JOCHJYFZSA-N 463.549 4.565 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 27554059 HKWFOIOUBWUYKS-CMWHORQMSA-N 454.579 4.865 0 1 JJAF CCC(O)(CC)CS[C@@H](C)C1=CC[C@@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C 36478966 DUIYWCMQVXJTIP-UCIAEEJYSA-N 494.738 4.542 0 1 JJAF C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872792 UTEMLOIUZLVPPE-XHDPTINRSA-N 458.473 4.652 0 1 JJAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2Cc1ccc(C(F)(F)F)cc1 49032640 WOGUJLBOIUDAQB-UPVQGACJSA-N 470.539 4.859 0 1 JJAF CCc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12 64446668 CJFKDWZUTAKCKB-UHFFFAOYSA-N 458.525 4.779 0 1 JJAF O=C(c1ccc(C(F)(F)F)cc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72185342 XUUBGFLRMJRRSK-NRFANRHFSA-N 460.887 4.696 0 1 JJAF Cc1nc(N2CCN(CC(C)(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84596544 AADREHBCWGMZDZ-UHFFFAOYSA-N 482.028 4.777 0 1 JJAF CN(C(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12)C1CC1 84739399 LHMCMEBSYXPUMT-IBGZPJMESA-N 477.045 4.884 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95874808 YTDDESHVJSQIPW-STROYTFGSA-N 489.591 4.958 0 1 JJAF CN(C(=O)CCc1ccccc1)[C@H]1CC[C@@]23Cc4ccc(O)cc4[C@]2(CCN(CC2CC2)C3)C1 101503956 NPBSNTUICXFOJZ-ARVREXMNSA-N 458.646 4.932 0 1 JJAF COc1cc(F)ccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)ccc1OC 203332847 ZSRMRQJJIXWKDY-SFHVURJKSA-N 458.873 4.504 0 1 JJAF Cc1oc(-c2c(F)cccc2F)nc1CN1CCC(C(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)CC1 205106412 OVKSZLSBXDEKAP-KDURUIRLSA-N 488.623 4.624 0 1 JJAF CC(C)(C)c1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1 208840998 XLBFXZZCEYCVCY-UIOOFZCWSA-N 458.566 4.971 0 1 JJAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(c5ccc(C(F)(F)F)cc5)CC4)nc3n2)C1)N1CCCC1 221406145 NFULGBJDTSOAKT-QGZVFWFLSA-N 483.538 4.895 0 1 JJAF CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3F)CC2)CC1 261164529 RPJXRIPHILGMTA-WGSAOQKQSA-N 469.619 4.919 0 1 JJAF COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)c3ccc(Cl)cc3)c(C(=O)O)s2)cc1 299867707 YLTXPWPNUWMZRP-KRWDZBQOSA-N 460.895 4.723 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1 299885883 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490.725 4.652 0 1 JJAF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC=C2CC4=CC[C@H](O)C(C)(C)[C@@H]4CC=C2[C@@]1(C)[C@H]3O 2356731941 NCIXQRWCRJCZCC-IDEJGBEISA-N 484.677 4.664 0 1 JJAF Cc1cc(Cn2nc(C(=O)NCc3cccc(Br)c3)cc2-c2ccccc2)on1 36384163 XASRJUQULDXCIC-UHFFFAOYSA-N 451.324 4.587 0 3 JJAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)c3ccco3)C2)cc1 791539 YZDYNWUMVHTVJC-LADGPHEKSA-N 478.564 4.833 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 791547 PLOLXNNNDPQULV-ZEQRLZLVSA-N 490.600 4.702 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4211784 PBCUYGWSXMXWEN-JBRSBNLGSA-N 464.949 4.680 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2OC)cc1OC 4211840 HRGJQAGMWLSJKK-RSXGOPAZSA-N 494.975 4.817 0 1 JJAF C/C(=C\c1csc(C)n1)[C@H]1C[C@H]2OCC[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O1 26824116 AXTKOQUMMGAEDS-ZOEOKELISA-N 479.683 4.561 0 1 JJAF 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460.567 4.637 0 1 JJAF CN([C@H]1CC[C@@H](c2ccccc2)CC1)[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1 261128596 KROHSUYMAYBMSM-ZTCOLXNVSA-N 487.566 4.694 0 1 JJAF C[C@@H]1[C@H](NC(=O)c2cnc(N3CCCCC3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 299885242 VCYGBLVLCCDEMO-PZKPASOESA-N 463.582 4.843 0 1 JJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)o2)c1 587157901 OWOMIKTXRCLAOR-UHFFFAOYSA-N 467.201 4.621 0 1 JJAF N[C@@H](N=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2c1 587237448 JUYJEFMHPDDBAZ-VWLOTQADSA-N 497.555 4.831 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)ccc1OC(=O)c1nn(C)cc1Br)O2 587373373 UQMAOFNFORFODZ-GOSISDBHSA-N 490.741 4.652 0 1 JJAF COC(=O)c1ccc(OCCCOc2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587398221 CSLYPXNWYVTDLU-VWLOTQADSA-N 461.514 4.918 0 1 JJAF COC(=O)c1c(-c2ccc(Cl)cc2)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n(C)c1C 587422397 PLWWAQVHHMPCAJ-MZNJEOGPSA-N 451.906 4.938 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 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4.599 0 1 JJAF O=C1NCCN1CCNCc1cccc(-c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1 114592406 JGXIHPAZPCLJTA-UHFFFAOYSA-N 491.901 4.723 0 1 JJAF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nc(C)no3)c2)cn1 139939514 NXJISBUWBKCTQL-UHFFFAOYSA-N 475.456 4.786 0 1 JJAF Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]([C@@H](O)c3ccc(O)cc3)[C@H]2c2cc(O)cc(O)c2)cc1 199529754 PRITZUOAMIVROM-XEZODYMFSA-N 472.493 4.667 0 1 JJAF COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204151459 PMWJNWXMNAKMHW-UHFFFAOYSA-N 458.566 4.661 0 1 JJAF Cc1ccc([C@@H](c2ccccc2Cl)N2[C@H]3CC[C@H]2CC(O)([C@@H]2CCNC2=O)C3)c(Cl)c1 261192990 ZVWINNTVUYULMY-SLHLXQHXSA-N 459.417 4.885 0 1 JJAF COc1cc(N2CCN(C(=O)NCc3cccc4ccccc34)CC2)ccc1-c1cnc(C)o1 299864393 MJZIVCDTSKUBKM-UHFFFAOYSA-N 456.546 4.844 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 299878506 JERFCRJIUVYZRB-XKDDLLIGSA-N 459.590 4.521 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299887682 ZGCDBVOFNLJFTC-XNIVTHGBSA-N 468.638 4.575 0 1 JJAF O=C(O)/C=C\c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586881328 WJPUZDLKTPRNSK-XGICHPGQSA-N 453.907 4.782 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586956520 MSNAVDGYKLPNAY-UHFFFAOYSA-N 477.439 4.546 0 1 JJAF Clc1ncc(I)c2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12 587022184 VOTQWRCMGZUBFJ-UHFFFAOYSA-N 452.708 4.930 0 1 JJAF FC(F)(F)Oc1cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2cc1Cl 587111118 ALGQKOVERZFVLU-UHFFFAOYSA-N 462.741 4.836 0 1 JJAF Cc1cc(Br)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587119526 XNJCLSFQZTVSBX-UHFFFAOYSA-N 452.072 4.854 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2c1 587141788 WTIWZGCOOVUFCC-QGZVFWFLSA-N 488.368 4.861 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(S(=O)(=O)CC)cc4[nH]3)cc2)cc1F 587147254 INDLOIMXXXOLGW-UHFFFAOYSA-N 465.550 4.503 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(-c3ccc(N)c(N)c3)ccc2[nH]1 587180960 KIRFYTREENZYAP-LLVKDONJSA-N 472.334 4.833 0 1 JJAF COC(=O)c1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587237430 JSRAREOTCVKIQG-UHFFFAOYSA-N 497.551 4.894 0 1 JJAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379268 XNKRAZLZQSNVID-ZJSXRUAMSA-N 455.507 4.812 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587510045 VUUIRTRYAOKBJM-XMMPIXPASA-N 460.448 4.967 0 1 JJAF Cc1cccn2c(Br)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nc12 587543230 KAMRJDVTYWBRMT-OXJNMPFZSA-N 451.276 4.814 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557137 LSCKJRGXEVJQGH-XXBNENTESA-N 487.277 4.714 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(O)cc1OC(=O)[C@H]2c1ccccc1 587609158 MMFLEDSVYLWIJU-FMGHJNRGSA-N 466.445 4.658 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cccnc3SC)c(=O)c3ccccc23)cc1OCC 587671282 QDGCWLCXEJAWOS-UHFFFAOYSA-N 461.543 4.666 0 1 JJAF Cc1cccn2c(Br)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)nc12 587679503 GGZYRAXNDDGZDQ-BONVTDFDSA-N 453.153 4.930 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3ccncc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587765964 LNDOKFVUFNQNGX-FMKFIRIRSA-N 458.375 4.533 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587771882 GNMSZOLCWMVNHN-GRIISVOLSA-N 453.396 4.985 0 1 JJAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1 653792993 MSIBEULIAVFSHF-UHFFFAOYSA-N 471.022 4.829 0 1 JJAF C[C@H](Oc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1Br)C(=O)O 962722478 XLSOPSDCGDJRMQ-KUUHDYPXSA-N 480.399 4.893 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CSc2nnc(-c3cnn(-c4ccccc4)c3N)o2)N1 962962320 UQIWIXNJCIFRGR-YHAMSUFESA-N 485.617 4.918 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1OC 963238279 ZXQQHPCLUXGEKR-PVPMGCCUSA-N 454.517 4.825 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c(=Nc4cccc(OC(F)(F)C(F)F)c4)[nH]ccn23)cc1 1857592166 QKBBDWTXPPPKQM-UHFFFAOYSA-N 485.441 4.691 0 1 JJAF COc1cc(CC[C@H](C[C@H](CCC[C@H](C)O)OC(C)=O)OC(=O)C2CCCCC2)ccc1O 2356447861 HSAMKYDQLKKUSH-OFAXGOBFSA-N 464.599 4.698 0 1 JJAF C[C@@]1(O)CC(=O)c2c(c(-c3ccc4cc5c(c(O)c4c3)C(=O)C[C@](C)(O)C5)c3cccc(O)c3c2O)C1 2356648202 RDNRTCOHYUATHZ-IHLOFXLRSA-N 498.531 4.537 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCCO)C2 2356834975 GAQBMWHEMZQSJT-VAUXNZGVSA-N 456.695 4.662 0 1 JJAF CCCOc1ccc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2133201 OGDKCYFPDNGZTR-KCWXNJEJSA-N 489.616 4.653 0 1 JJAF biogenic C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4038767 IZCBLYUORNEJJX-GHKAFPQUSA-N 470.617 4.578 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cc(OC)cc(OC)c2)cc1 4052340 XZQULMKNWBRDGS-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4nccnc4c3)N(C3Cc4ccccc4C3)C2)cc1 11972165 FYPQMHUAMTXMSM-NAKRPHOHSA-N 496.636 4.980 0 1 JJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)ccc2F)C1 34984800 FYLDYFDWQWVALO-UHFFFAOYSA-N 462.565 4.625 0 1 JJAF COc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCCN1CCCC1 40566993 CKTNCLCDSHGEKS-UHFFFAOYSA-N 465.550 4.737 0 1 JJAF CC(=O)Nc1ccc(-c2nc3cc4[nH]c(=O)c(C)nc4cc3n2CCCc2ccccc2)cc1 40939902 RGYJUDSQOIKHIS-UHFFFAOYSA-N 451.530 4.839 0 1 JJAF O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(Cl)c1Cl)C1CC1 73166757 CQJOBYOSYKVBFX-HXOBKFHXSA-N 467.343 4.798 0 1 JJAF COc1ccc(Oc2nc(NCCc3cc(OC)ccc3OC)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82065883 BQJZDZIJIVSPMO-KDURUIRLSA-N 493.608 4.827 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2cc(Oc3ccc(C(=O)c4ccccc4)cc3)ncn2)CC1 82068300 USWYKHONVHKNFM-UHFFFAOYSA-N 460.534 4.557 0 1 JJAF COc1cccc(CNC(=O)[C@H]2CCCN(C(=O)c3coc(-c4ccc5ccccc5c4)n3)C2)c1OC 82081291 XWTDRXBXDAJTNI-QHCPKHFHSA-N 499.567 4.681 0 1 JJAF CCCC[C@H](CC)CNc1nc(NCCCN2CCCC2=O)nc2cc(OC)c(OC)cc12 82127727 RMHUJULVJYSQKE-SFHVURJKSA-N 457.619 4.700 0 1 JJAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3F)cc2)no1)C(=O)O 84714103 LRFRTNLXUHXHIR-IBGZPJMESA-N 474.876 4.617 0 1 JJAF O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1 95577833 BQDBCWZXPYWQGM-UHFFFAOYSA-N 468.594 4.562 0 1 JJAF Cc1ccc(-c2ncccc2C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1 96917230 COMIAWFBDUBVCF-AOIWGVFYSA-N 482.510 4.532 0 1 JJAF CCOC(=O)c1c(-c2cc3ccc(OC)cc3oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OCC 96928603 FJICRRDNXUOBLP-UHFFFAOYSA-N 496.903 4.661 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)cc31)CCNCC2 115009894 FJUBOWNLWFQREE-UHFFFAOYSA-N 468.384 4.903 0 1 JJAF Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 117304748 DEIDWXDBNZGTQH-UHFFFAOYSA-N 463.131 4.524 0 1 JJAF Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)s1 142452059 AOZSMPRYQYZXQG-DHIUTWEWSA-N 491.078 4.667 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1CCOc3ccccc31)CC2 144106967 ACKUAISWFUWYKG-NRFANRHFSA-N 475.516 4.579 0 1 JJAF Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CCOCC3)CC2)c1 144354030 WXKPYZFVSYQGKU-UHFFFAOYSA-N 472.420 4.850 0 1 JJAF CCCC1([C@H](O)c2cccc([C@@H]3[C@H](O)CC(=O)[C@@H]3Cc3cccc(OCC(=O)OC)c3)c2)CCC1 149752036 VHEHTZLUALNHCY-GTFKBZATSA-N 480.601 4.518 0 1 JJAF COc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)O[C@@H](OC(=O)CC(C)C)[C@H]23)cc1OC 197246823 XUQQXDFKWBXROH-AHWKDEBDSA-N 486.561 4.712 0 1 JJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2nccn2c(N2CCOCC2)n1 220740368 CDBQKPKEEIZUOR-UHFFFAOYSA-N 481.478 4.812 0 1 JJAF COc1ccc2cc3n(cc-2c1=NCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 377839167 DGAFJUHJQSFWIQ-UHFFFAOYSA-N 454.526 4.923 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CC[C@@H](C(=O)NCc2ccccc2)CC1 473244411 KBFOXDUOPWBFFF-PZZZBDDNSA-N 474.645 4.956 0 1 JJAF CCCCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br 586928543 CDPOPYVFVSGKLM-UHFFFAOYSA-N 486.819 4.978 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)c(F)c2[nH]1 586938067 UKPYATIWSUIUQN-HNNXBMFYSA-N 486.432 4.854 0 1 JJAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1)N1CCC1 586954962 JZPAXVYOOSBDMQ-UHFFFAOYSA-N 453.951 4.857 0 1 JJAF CCOC(=O)[C@@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@@H](C(=O)C(F)(F)F)C1 587104241 QQVLGQWBIDRMGE-PXAZEXFGSA-N 453.416 4.787 0 1 JJAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587231747 PRJRMHOSPDHRAD-HOTGVXAUSA-N 466.420 4.787 0 1 JJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4c(Br)cnc(Cl)c4[nH]3)c2)c1 587231984 JZYSCIZUVDXAAC-UHFFFAOYSA-N 455.743 4.991 0 1 JJAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587260352 VVCDZKCCOUBWCO-AWEZNQCLSA-N 456.852 4.821 0 1 JJAF COC(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548488 NXCVPIQRXBSPAC-REWPJTCUSA-N 458.388 4.831 0 1 JJAF C[C@]1(c2ccc(I)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569062 KBEAZQLFWWGLGG-WIYYLYMNSA-N 458.251 4.874 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(I)=COc1ccccc12 587570651 OWRYUNREBDTUMG-SIKLNZKXSA-N 484.245 4.918 0 1 JJAF CC(C)(C)OC(=O)n1nc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccnc21 587580361 HTNHPAXAKVPFBD-PGRDOPGGSA-N 459.458 4.623 0 1 JJAF O=C(O)c1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606380 DYNIRIBSBUXMLM-LXFBAYGMSA-N 464.429 4.540 0 1 JJAF Cc1c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nnn1-c1ccc(Cl)cc1 587655529 LPHRZKHVNUYINF-UHFFFAOYSA-N 477.858 4.573 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)ccc2N2C[C@H](C)O[C@H](C)C2)N1 587733014 PNDRIGALUXTXCS-DKIAMSCKSA-N 451.355 4.965 0 1 JJAF COc1ccc(-c2nc3ncccn3c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587774653 NJDUXIMJTSCGGK-ASSNKEHSSA-N 467.342 4.930 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587775618 SKGWSJLRBPVFOL-LRTDBIEQSA-N 497.368 4.939 0 1 JJAF COCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2 653844327 UBTVSFFSPMDFDG-UHFFFAOYSA-N 466.029 4.884 0 1 JJAF CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(F)cc4F)sc3c2)ccn1 653856831 LADWERPDOVRXBZ-UHFFFAOYSA-N 455.446 4.765 0 1 JJAF CC(=O)Nc1ccc(NC2=C[C@@]3(CCC2)c2ccccc2C[C@@]2(C4CCC4)C(=O)NC(=O)N32)cc1 962675930 XFTKXLKBGGMLOM-WUFINQPMSA-N 470.573 4.667 0 1 JJAF O=c1ccccn1C[C@]1(c2ccc(Cl)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1 962706959 MVJPUOWXVBXCPF-CPJSRVTESA-N 454.998 4.948 0 1 JJAF CC(=O)OC1=C(c2ccccc2)Oc2ccccc2[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962728920 FZQAWPUHUFCDKF-LVXARBLLSA-N 479.454 4.900 0 1 JJAF CCc1cc2c(cc1O)OC(C)=C(Oc1ccccc1F)[C@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962909098 KMPHARSWOCVPFY-DCFHFQCYSA-N 479.479 4.778 0 1 JJAF Cc1ccc([C@]2(C(=O)O)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1 963016907 MWGIXSWMOWMQBM-AJTFRIOCSA-N 488.927 4.610 0 1 JJAF CC(C)(C[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21)C(=O)O 963167145 DNLCVCQQWMQLMJ-YCRPNKLZSA-N 491.840 4.980 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Cl)s2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173345 LAVARKWZWLNTNW-ADLMAVQZSA-N 482.307 4.869 0 1 JJAF Cc1nc(N2CCCCC2)sc1[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184815 JRFCZHLAYOAMPT-CZUORRHYSA-N 459.921 4.802 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H](F)[C@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963185592 RRHMMOCYSONXQV-TWOQFEAHSA-N 480.886 4.522 0 1 JJAF CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)ccc3F)cc1CC2 1772575351 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O[C@@H](C1=NC[C@@H](c2c[nH]c3cc(Br)ccc23)N1)c1c[nH]c2cc(Br)ccc12 2356794967 LPJIWKMDUUZZII-RBUKOAKNSA-N 488.183 4.951 0 1 JJAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3ccc(Cl)cc3c(=O)n2-c2cc3ccccc3cc21 61921342 OUSXWYRIPGADSB-QHCPKHFHSA-N 467.912 4.925 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCOc1ccccc1 4153649 NUFXWTZKTBXNRU-AHKZPQOWSA-N 474.557 4.771 0 1 JJAF Cc1ccncc1CCC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCC(=O)O 13730392 AYCXRQBBLSMBJB-IBGZPJMESA-N 467.031 4.996 0 1 JJAF Cc1cc(C)cc(CC(=O)N(C)C[C@H](c2cccc3c2OCO3)N2CCC(N3CCCCC3)CC2)c1 13835133 BHHPPHSTDDDXDM-HHHXNRCGSA-N 491.676 4.725 0 1 JJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCC5CCNCC5)c4)c3)cc12 14961785 TXQJLFJJIQTNAF-VWLOTQADSA-N 485.632 4.651 0 1 JJAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1Cl 26151869 IHTDRAFPVZMGCQ-XPGWFJOJSA-N 476.964 4.542 0 1 JJAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 27426247 JIFNMLAISKSHGU-CPJSRVTESA-N 455.576 4.764 0 1 JJAF CCN(CC)CCNc1cc(Nc2cc(C3CC3)n[nH]2)nc(NCc2cc(-c3ccccc3)no2)n1 35936319 PREUWMJBVIEYIY-UHFFFAOYSA-N 487.612 4.842 0 1 JJAF CCN(CC)C(=O)CN(c1cc(C(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 40952516 XRBOJBCFKPYFBP-UHFFFAOYSA-N 483.030 4.544 0 1 JJAF O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(F)c1 45349772 UDQAJEXCUNWDGU-UHFFFAOYSA-N 456.301 4.677 0 1 JJAF COc1cc(CC(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1N 64453681 ZXNYBAIWTNFPPY-NRFANRHFSA-N 468.638 4.682 0 1 JJAF COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(Br)cc1 72176642 QDXPJISYXIXNQH-UHFFFAOYSA-N 481.799 4.545 0 1 JJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OCC(C)(C)N(C)C)cs1 82075090 OYHQTSXTCLUMSX-UHFFFAOYSA-N 482.606 4.697 0 1 JJAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccccc2F)C1 82152575 FXDFCMAZUKJIIX-IAGOWNOFSA-N 462.525 4.742 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCN2CCCCC2)cc1 82180185 UIHBXZLOXDAEOX-UHFFFAOYSA-N 484.604 4.686 0 1 JJAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC 82224932 KRGLPSNIOCKFNH-UHFFFAOYSA-N 470.614 4.666 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CSC2)C1 96935093 YBCQFRVZDQPKRA-UHFFFAOYSA-N 460.962 4.602 0 1 JJAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 103135114 TYGIQHOMNSXFGZ-JOCHJYFZSA-N 470.548 4.810 0 1 JJAF C[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@@H]1C(=O)O 145504008 NSFSMKAKFCJEGY-YSSFQJQWSA-N 464.543 4.794 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3cccc(C)c3)cs2)cc1 169303908 ZNAZEJVOGWEZCI-UHFFFAOYSA-N 464.572 4.875 0 1 JJAF O=C(O)C1=NC(c2cccnc2Cl)=Nc2cc(NC(=O)c3c(Cl)cncc3Cl)ccc2C1 169717608 GEUBEALHFRYOQW-UHFFFAOYSA-N 488.718 4.849 0 1 JJAF CCC/C=C\C=C\C=C/C(=O)O[C@@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 255281706 XRKKWQJXMDOLJE-ALYXZCNASA-N 480.645 4.862 0 1 JJAF COc1cc2c(cc1OC)-c1cc(=Nc3c(Cl)cc(Cl)cc3Cl)n(C)c(=O)n1CC2 299804444 AZQSHXSLEAHWPG-UHFFFAOYSA-N 466.752 4.620 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1 299877252 GYJIJCRKBVHYAA-UDLBGRINSA-N 463.621 4.806 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299879597 KYNYIVSGQQZZAA-QFZRFWILSA-N 482.939 4.819 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4csc(-c5ccco5)n4)[nH]c3c2)cc1 587018337 ZTAOKEGWPNLSHT-UHFFFAOYSA-N 466.544 4.680 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C/c3ccsc3)nc1-2 587026329 TYKXSZBMZWRWNB-BQYQJAHWSA-N 468.521 4.718 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2c1 587113063 NUKZMSRJEIANQS-HXUWFJFHSA-N 498.299 4.921 0 1 JJAF O=C(O)c1cc(F)cc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587178926 OPCXEDDJLJMCHN-UHFFFAOYSA-N 450.129 4.691 0 1 JJAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337454 PKVXEMAJJBGOCG-LEAFIULHSA-N 466.468 4.543 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(I)=COc4ccc(Cl)cc41)[C@@H](C2)C3=O 587429305 UFFCBYVQNANJQI-DJJJIMSYSA-N 466.658 4.660 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588054 RORKAHOGBJASLK-BWKNWUBXSA-N 473.437 4.669 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592540 AESHLCDSNCKIHS-ABYGYWHVSA-N 482.488 4.925 0 1 JJAF CS(=O)(=O)c1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604982 ALTKNWZASRSDAW-SHQCIBLASA-N 472.518 4.701 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(I)c2)N1 587739075 SYWVCYLNMIWZSU-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)N1 587756001 CGUQPMLGJFLWIS-SZNDQCEHSA-N 493.421 4.980 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(OCC3OCCO3)cc2)(C2CCC2)N1 587831145 GXHPCEQJPLTGBQ-OWJWWREXSA-N 476.386 4.918 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587839951 JIJFETYTMDZAQL-QKKBWIMNSA-N 463.372 4.559 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1ccncc1 653739012 KFMWSHDUFMIMRO-RXVVDRJESA-N 488.583 4.589 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc(F)cn2)C3=O)cc1 653842763 MFJQXKQSGWIZRE-UHFFFAOYSA-N 487.940 4.773 0 1 JJAF COc1ccc(Cl)cc1[C@]1(CCC(=O)O)NC2(CC2)Cc2ccc(Br)cc21 961610922 CCUMHDDFCXZLOD-OAQYLSRUSA-N 450.760 4.898 0 1 JJAF COC(=O)c1ccccc1[C@]1(c2cccnc2OC)c2ccsc2CCN1Cc1cccn1C 962373415 LVZJOKAGWZUJDW-HHHXNRCGSA-N 473.598 4.627 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@@]2(CCCc3cc(I)ccc32)N1)C(F)(F)F 962766700 OUALZZLJNIBQOB-IEBWSBKVSA-N 471.260 4.517 0 1 JJAF O=C1c2ccccc2[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2cc(O)ccc21 962955902 NDGVCUVBXZMLHU-AREMUKBSSA-N 465.471 4.899 0 1 JJAF Oc1ccc2c(c1)OC=C(c1ccc(Br)cc1)[C@@]21NCCc2nc3ccccn3c21 962986308 SHZZQIABGPJFLZ-DEOSSOPVSA-N 460.331 4.625 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@H]2c3ccsc3CCN2Cc2cccnc2)cc1 963002040 YQADOLVVUULMFB-XMMPIXPASA-N 469.570 4.715 0 1 JJAF Cc1c(O)ccc2c1[C@@](c1ccc(C3OCCO3)cc1)(c1ccc(C(F)(F)F)cc1)N[C@H](C(=O)O)C2 963491387 NDHICFGHPWKSOF-HFZDXXHNSA-N 499.485 4.656 0 1 JJAF Cc1cccc2c1[C@@H](c1ccc(Cl)cc1-n1cncn1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903702 DWSAGFKOPPDYQD-WZONZLPQSA-N 482.968 4.955 0 1 JJAF COc1cc(-c2[nH]nc3ncc(-c4ccc(Br)cc4N)cc23)cc(OC)c1OC 1857590714 AWLQCSYJBJSULB-UHFFFAOYSA-N 455.312 4.662 0 1 JJAF C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(O)c5)s4)nc4ccccc43)C2)C1 1857645851 KBEOUCGXJVQSTA-UHFFFAOYSA-N 499.596 4.857 0 1 JJAF Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4cncnc4C)cc(Cl)cc32)cc(C)c1F 1857758440 VAKAQXLRQWXXOB-UHFFFAOYSA-N 476.987 4.669 0 1 JJAF C[C@@]1(CO)[C@H]2Cc3sc(-c4ccccc4)nc3[C@H](CC(=O)Nc3cccc(O)c3)[C@@]2(C)CC[C@H]1O 2356319970 XEYKYERDDKVSDU-OUFOVPOWSA-N 492.641 4.960 0 1 JJAF CC(=O)O[C@@H]1C=C[C@](C)(O)C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]321 2356565807 LYHWACCLUSDGME-BDKDXFMLSA-N 477.645 4.767 0 1 JJAF COc1ccc([C@@H](C(=O)NC2CCCCC2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95569703 SLQLDXBHWMZOMU-VWLOTQADSA-N 457.530 4.703 0 3 JJAF Cc1ccc(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)cc1 658283 BUTLTQRROQADMO-UHFFFAOYSA-N 453.545 4.688 0 1 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)cc(OC)c1 767580 ZLTUIAABKVGUKS-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OCC)c2)c1 767903 PSNVCPLZDWMBIL-XTEPFMGCSA-N 488.584 4.943 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)c1 772892 JUYIENIXEADKIH-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF COc1c(Cl)cc(Cl)c(O)c1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1 13761259 MGAAQQVYULJSPC-UHFFFAOYSA-N 493.218 4.566 0 1 JJAF COc1ccccc1CN(C)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 14712612 QNNUKBHIALSJQL-QFIPXVFZSA-N 491.584 4.876 0 1 JJAF biogenic Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21 15954575 DEXXVXMDJJHUOX-SHQCIBLASA-N 453.517 4.501 0 1 JJAF biogenic CCCc1cc(OCc2ccncc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28249235 XYMWBRCDSQQADZ-UHFFFAOYSA-N 478.556 4.670 0 1 JJAF O=C(/C=C/c1ccccc1C(F)(F)F)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28342932 BFYFERPOCKEHPQ-HVHJFMEUSA-N 497.757 4.913 0 1 JJAF Cc1cc(N2CCCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28569106 XCJZSOSDRGLOMF-UHFFFAOYSA-N 488.510 4.601 0 1 JJAF CCN(CC)C(=O)c1ccc([C@@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 28762491 GOLMFFFPKWMDPL-GDLZYMKVSA-N 485.628 4.805 0 1 JJAF O=C1C[C@@H](C(=O)O)Oc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc21 29414398 VOWXZARNNYCPIL-SANMLTNESA-N 455.466 4.811 0 1 JJAF C[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1 40951624 IHYNIBCRGJMRPB-JTSKRJEESA-N 478.568 4.812 0 1 JJAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCCC1 45245750 BIHQMLCNEVBIFF-UHFFFAOYSA-N 455.509 4.874 0 1 JJAF CCN1C(N(C)CCc2ccc(Br)cc2)=N[C@H](c2ccccc2)C(C(=O)OC)=C1C 66122821 OQOPFLFBPQAVFM-JOCHJYFZSA-N 470.411 4.803 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@H]3CCCC[C@@H]3C)c(C)nn2-c2ccccc2)cc1 73163885 JAPAWFOXYMNESA-AVRDEDQJSA-N 466.607 4.598 0 1 JJAF CC(=O)NCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159255 SXBGOPDBIJHVGI-UHFFFAOYSA-N 471.605 4.763 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199081 YSGPOXBCPNBCAV-JRCXVNDCSA-N 482.596 4.901 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82207260 KNRYOPSCTHRFSY-GOHXXKHLSA-N 463.622 4.508 0 1 JJAF CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@](N)(c2ccc(Cl)cc2)C(C)(C)C1 96272225 KVMLOEVFDVIUIY-BWKNWUBXSA-N 476.448 4.861 0 1 JJAF O=C(O)Cc1ccc(Nc2nc(-c3ccc(-c4ccccc4)cc3)nc3c2S(=O)(=O)CCC3)cc1 103259195 FXWZTQOSDZFWIN-UHFFFAOYSA-N 485.565 4.901 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104527364 AIEHRMYAGLRJLZ-CAONPAOWSA-N 466.666 4.758 0 1 JJAF Cc1nsc(NS(=O)(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2Cl)n1 205732936 FLEKOYVKGHAPNA-UHFFFAOYSA-N 490.916 4.850 0 1 JJAF COc1c(O)cc2oc(-c3cc(CC=C(C)C)c(O)c(C/C=C(/C)CO)c3)c(OC)c(=O)c2c1O 216093570 NLZAMLFTBXZTJZ-CHHVJCJISA-N 482.529 4.584 0 1 JJAF CCOCCOCCn1c(=N)n(CCCOc2ccc(Cl)cc2Cl)c2ccccc21 299821625 LKUDBKWWBDOAQH-UHFFFAOYSA-N 452.382 4.751 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299874361 BHATXFNKQGFMTN-VTZPFEBOSA-N 464.949 4.680 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@@]45CCOc4ccc(OC)cc45)[nH]c3c2)cc1 586916463 MOUCCDLVSYSAIN-QFQXNSOFSA-N 491.569 4.589 0 1 JJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 586921822 GKLAGLXMCHTKKB-UHFFFAOYSA-N 463.275 4.608 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cccc(Br)c2[nH]1 586945460 FXIAXRNEJCNSAY-UHFFFAOYSA-N 454.396 4.594 0 1 JJAF CC(=O)N[C@H](Cc1nc2ccc(F)c(Br)c2[nH]1)c1ccc(Br)cc1 586985538 NXXACGTYNPFNRF-CQSZACIVSA-N 455.125 4.647 0 1 JJAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(Cl)ncc(I)c3[nH]2)s1 587023958 XRXAMBQKUQTCIZ-UHFFFAOYSA-N 477.715 4.686 0 1 JJAF COc1ccc(C)cc1NCCCc1nc2c(Br)cnc(Br)c2[nH]1 587228274 AIWMVMYHRAQQDF-UHFFFAOYSA-N 454.166 4.845 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1O[C@H](C)C(=O)O 587544206 MLSXSIHQCLSNHP-QPTLAOIZSA-N 484.888 4.999 0 1 JJAF CCOP(=O)(OCC)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609406 VLCSXRSJUMEHFA-QPPBQGQZSA-N 454.415 4.987 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587698405 VHBRDGKRXYIYOT-FVINQWEUSA-N 489.168 4.805 0 1 JJAF COC(=O)c1cc2nc(Cl)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2n1C 587703798 HKLOUAODYGNGDJ-NIVTXAMTSA-N 466.738 4.539 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(I)cc32)N1 587736069 YMWSTNJHKKUNOP-YPMLDQLKSA-N 488.138 4.753 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC3(CN(C(=O)OCc4ccccc4)C3)C2)N1 587774170 NBPINJULNAPLTA-OAHLLOKOSA-N 459.359 4.750 0 1 JJAF Cc1ccc2nc(NCc3ccco3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587797796 UICKKZFXJFLTCR-PEBXRYMYSA-N 497.368 4.733 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653724758 NGWKUKZBXGIRIM-NZQKXSOJSA-N 451.862 4.727 0 1 JJAF Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)s2)cc(NC(C)C)n1 653764353 JFPKQYGTDPWBBT-PKOBYXMFSA-N 478.977 4.717 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1COc2ccccc2[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961614832 MDQIUDVSVODIBY-RDPSFJRHSA-N 471.395 4.657 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(CCc3c(Br)ccc(F)c32)N1 962704043 UCQWKKKJWRLVER-CRAIPNDOSA-N 462.212 4.535 0 1 JJAF CCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962714388 ONDRDONHESBDME-JCHSIQAQSA-N 474.495 4.696 0 1 JJAF COc1ccc([C@@H]2C[C@@]3(CCO2)N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)cc1 962925061 XUBQIGZQKXGYJI-OHSXHVKISA-N 461.514 4.539 0 1 JJAF C[C@]1(c2ccc(OC[C@@H]3CCCCO3)c(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969447 FIPHQRVFWDOBQR-SVMFYKDGSA-N 469.887 4.568 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@H](c3cc(Br)ccc3NC(=O)OC(C)(C)C)c3cccc1c32 963029122 MYIPXDTWUQGFNN-ASSNKEHSSA-N 472.383 4.939 0 1 JJAF Clc1ccc(-c2nc(NCCNc3cc(Cl)ncn3)ncc2-n2ccnc2)c(Cl)c1 1772570503 MEWOCXSGCCXKOR-UHFFFAOYSA-N 461.744 4.604 0 1 JJAF CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccccc5)nn4)cc3)nc2c1 1857538769 JBHONFSXZHBBRQ-UHFFFAOYSA-N 451.534 4.713 0 1 JJAF C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(CC)CC)cc3OC)n2)c1 1857653891 TXXKGJZYRJUPQR-UHFFFAOYSA-N 475.553 4.844 0 1 JJAF c1ccc(N2CCN(CCCNc3ccc(Oc4nc5ccccc5c5nncn45)cc3)CC2)cc1 1911584023 RGZCIQJEZQHXFH-UHFFFAOYSA-N 479.588 4.694 0 1 JJAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)CC(C)(C)CC(=O)O)C=C3C)[nH]c2c1 2356309703 GDSLVWFHWCQNHR-ZVDOUQERSA-N 469.626 4.976 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@H]2CCCNC2=O)C3=O)C[C@@H]1O 2356323094 IBCMWJUMZHAYIW-NJIBMQBXSA-N 480.649 4.565 0 1 JJAF CC1=CC[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(O3)[C@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12 2356504347 NQSCDPXIHHPPLC-ODVGTNSRSA-N 452.595 4.583 0 1 JJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356836620 AAEWYYJWMMFWRM-UHHZLRDHSA-N 478.701 4.571 0 1 JJAF O=C(NCCOc1ccccc1)[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2c3ccccc3C[C@@H]21 169362796 MQLFFMWHYLYPGO-OEMFJLHTSA-N 452.476 4.999 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCN1CCCC1 4152197 GOKHVKNKMMIDQG-XCZPVHLTSA-N 471.601 4.932 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(CN[C@H](CO)C2CCCCC2)cc1-c1ccccc1C)C(=O)O 13802296 ZPNGKLKMBATBLI-IZZNHLLZSA-N 498.689 4.629 0 1 JJAF CCSc1ccnc(C[S@@](=O)c2nc3ccccc3n2COC(=O)c2ccccc2)c1C 13820762 VCOUAFGUCLGZAE-YTTGMZPUSA-N 465.600 4.974 0 1 JJAF COc1cc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC 16052681 UHCHLTQBLNUYRT-LBPRGKRZSA-N 457.939 4.997 0 1 JJAF Cc1nc(N(C)CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)sc1-c1ccccc1 27321799 DNUYBQMDVVUOCO-IBGZPJMESA-N 453.589 4.528 0 1 JJAF C[C@H](CCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978266 CUGYVPGGRCUNPA-MRXNPFEDSA-N 468.406 4.746 0 1 JJAF COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2 29043234 MULXFGRQRGZGNO-GOTSBHOMSA-N 454.611 4.650 0 1 JJAF COc1ccc([C@@H]2CC(=O)[C@@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1 40873258 UPVMFQMNOHCVCH-WBZRNCBQSA-N 483.568 4.974 0 1 JJAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2ccc(C(=O)O)cc2)C1 73224972 BGLKZWJZFRTBQC-SFHVURJKSA-N 455.967 4.869 0 1 JJAF Cc1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCCCOC(=O)C(F)(F)F)o1 82178518 YLKAQNSRXWPUHS-UHFFFAOYSA-N 473.455 4.893 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82219549 VRKDQRJDFRVYBD-DNQXCXABSA-N 470.635 4.748 0 1 JJAF C[C@H](CCCO)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCc2ccc3cc(O)ccc3c2)c1 85597497 JHAPWRSBRCJAKN-NIYFSFCBSA-N 466.574 4.881 0 1 JJAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccc(F)cc1 95604581 KXTDYBDROYGOSG-KERYWQKISA-N 490.619 4.983 0 1 JJAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1 144694063 AXXUSLKWELMYSS-PUZFROQSSA-N 485.640 4.795 0 1 JJAF CN1CCN(CCCN2CCC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 195447419 SCRWMWINBILFRQ-NXFCCEIPSA-N 486.748 4.894 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(COCCF)cn12 206383069 JHFRDCLISNAGNN-UHFFFAOYSA-N 485.466 4.944 0 1 JJAF COc1ccc(C(=O)Nc2cnc(C)c(-c3ccnc(N4CCOCC4)c3)c2)cc1C(F)(F)F 220661755 ICSXPPDQFDQGTE-UHFFFAOYSA-N 472.467 4.568 0 1 JJAF O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2ccccc2C1 253635114 RRXQNMLJXQMBBB-MCEYFSPLSA-N 490.669 4.846 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299882708 QEYQRMVBJZROEN-CVDLLHPYSA-N 453.967 4.785 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(I)cc2[nH]1 587001473 RJVDSLSEJKTTDA-ZDUSSCGKSA-N 481.135 4.654 0 1 JJAF O=c1c(-c2nc3c(Br)cccc3[nH]2)cc(Br)cn1Cc1ccccc1 587007450 YLNMBUOQTMHSNB-UHFFFAOYSA-N 459.141 4.965 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587088109 RVQWEZDEFYBDJO-VQHVLOKHSA-N 463.346 4.840 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1 587178008 LNXVXXXYTUKVJW-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(Br)c(O)c3[nH]2)c(C2CC2)n1 587230785 ZJOSEPTXHBCXAZ-UHFFFAOYSA-N 459.344 4.995 0 1 JJAF Cc1ccnc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc12 587238148 VECRVJHMPFRTNQ-UHFFFAOYSA-N 454.530 4.811 0 1 JJAF CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587322019 FTLNDQOXZCVILQ-REWPJTCUSA-N 468.278 4.525 0 1 JJAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337124 LPTBRQWJHXMOCM-YRTUYQHASA-N 499.535 4.592 0 1 JJAF CCOC(=O)COc1c(Br)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538167 CTHUOYDRUSGCAR-GBXCKJPGSA-N 499.313 4.800 0 1 JJAF CCOC(=O)c1[nH]c2c(c1Br)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549437 WZAXNYXEIZTSFJ-OSPHWJPCSA-N 498.329 4.853 0 1 JJAF COC(=O)c1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587609791 AFZCNBNPIIMDGP-MAUKXSAKSA-N 461.289 4.706 0 1 JJAF O=C(O)c1ccc(COc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)o1 587619825 ZPOOVCKCUMRXEB-RCZVLFRGSA-N 458.422 4.965 0 1 JJAF O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)n1ncc2ccc(Cl)cc2c1=O 587651893 QZEPZGIHJKBSAA-UHFFFAOYSA-N 479.323 4.972 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc3c(c2)OCO3)(C(F)F)N1 587723719 XIDPRUOILWRBNE-FVINQWEUSA-N 456.258 4.585 0 1 JJAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587791453 JSGUFXHENPWDHG-OYHNWAKOSA-N 450.348 4.658 0 1 JJAF CCN(CC)C(=O)[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587800121 ACSHXJBOWLIOIO-QKFKETGDSA-N 458.375 4.716 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(CC(=O)O)cc12 587832420 YUKJSBQPPVYDHE-ZJWNCGCPSA-N 480.333 4.586 0 1 JJAF Cc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962954456 JGPMQEZIBLHDCM-KSAXSYMOSA-N 463.908 4.660 0 1 JJAF C[C@@]1(c2cnc(Cl)cn2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963032905 YAEQVETVLUTVPU-MHECFPHRSA-N 481.339 4.680 0 1 JJAF Nc1c([C@]2(c3ccccc3)c3ccc(F)cc3C[C@H]3CCCN32)sc2nc(O)c(C(=O)O)cc12 963113700 ZLYRAJYOSXBIDW-QUGAMOGWSA-N 475.545 4.734 0 1 JJAF COc1cccc(-c2nn(-c3ccc(F)cc3)cc2[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228104 MZKOYJKPGMIBEE-XCZPVHLTSA-N 494.526 4.924 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)C21[C@H]2C[C@H]1CN(C(=O)OC(C)(C)C)C2 963840444 AFKNWOAXXJLMCT-SLFFLAALSA-N 486.609 4.714 0 1 JJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CC[C@@]2(CCOC2)CC1 1772579915 VTZQGRKKFFSIKM-VWLOTQADSA-N 454.571 4.523 0 1 JJAF COc1ccc(CCNc2nc(Cc3ccccc3)[nH]c3nc4cc(-c5nnn(C)n5)ccc4c2-3)cc1 1857573316 RQFYPXRZXJOFIV-UHFFFAOYSA-N 490.571 4.507 0 1 JJAF CC(F)(F)c1nc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)cs1 1857656669 BCVWBQGSHAGBJM-UHFFFAOYSA-N 494.509 4.930 0 1 JJAF C[C@@H]1O[C@H](OCCCCCCCCCCC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356345683 XUHBKQAFWINXBW-NVHPMKDHSA-N 475.582 4.801 0 1 JJAF CC[C@@H]1CC[C@H](c2cc[nH]c2)[C@@H]([C@@H](CC(=O)CCc2cc(OC)c(O)cc2CNC)OC(C)=O)C1 2356355828 HMKNHALGWYDDPS-QSEFLHEVSA-N 484.637 4.882 0 1 JJAF CC=C(C)C(=O)O[C@@H]1[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1O 2356385793 ZWNLDDXQYDZZGC-ZIZNVQJGSA-N 450.616 4.599 0 1 JJAF COc1cc([C@@H]2Oc3c(cc4c(c3C)O[C@H](c3ccc(O)cc3)CC4)C[C@H]2O)cc(OC)c1O 2356398356 QLFJTIJCPMHLQI-BUEREQSYSA-N 464.514 4.527 0 1 JJAF CC1(C)C[C@@H](NCC2CCCCC2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 2356847211 OUXBJABYVSALQX-JZTSUELASA-N 455.687 4.984 0 1 JJAF CC1(C)CCC[C@@]2(C)[C@@H]3CCC(=COS(=O)(=O)O)[C@@H](CCC4=CC(=O)O[C@@H]4O)[C@@]3(C)CC[C@H]12 2356869177 XJAHYWMEEPSAKY-XKGAPHKWSA-N 482.639 4.930 0 1 JJAF COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2 36387258 NIQWFMHOYQUZFX-PUWQJRQGSA-N 454.526 4.704 0 3 JJAF Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(COC(=O)c4ccccc4)nn3)CN2CC2CCCCC2)cc1 61923794 TYRBSCKTXSUCNL-JCYYIGJDSA-N 488.632 4.873 0 3 JJAF CN(C)CCCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1 1553571 IAPOFRHTBMRGPF-UHFFFAOYSA-N 455.002 4.983 0 1 JJAF COc1cc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)c2cc1OC 1629505 UYBWFMHEBYQANW-UHFFFAOYSA-N 476.323 4.898 0 1 JJAF CCCOc1ccc([C@@H]2CN3C(=O)CN([C@@H](C)CC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2128626 DOXTXFGXIHPHAT-RKSVPRLPSA-N 489.616 4.795 0 1 JJAF biogenic CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1 3979296 COPOOZYPAUETCC-FEBJRPPSSA-N 485.672 4.855 0 1 JJAF CC(C)n1cnc2c(Nc3cccc(Br)c3)nc(I)nc21 13834612 HPPOCVXCOVVNJO-UHFFFAOYSA-N 458.101 4.518 0 1 JJAF CC[C@H](C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@H](C)C2 28972265 RMXHLDWUDHWRRF-QMDYUFGOSA-N 486.561 4.921 0 1 JJAF biogenic O=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1Cl 34244003 NTOXKILKZRKVHC-UHFFFAOYSA-N 455.330 4.651 0 1 JJAF CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165360 DBHKHNGBVGWQJE-USWSLJGRSA-N 477.579 4.796 0 1 JJAF endogenous,in-man O=C1COC2(CN1C[C@H]1CCN(Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 45166857 WWDDUSKSXZRBGX-FQEVSTJZSA-N 474.988 4.651 0 1 JJAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@@H](c1ccc(Cl)cc1)C(F)(F)F 73222592 NQQTZHAMXOGMOP-FQEVSTJZSA-N 493.917 4.774 0 1 JJAF COc1cc(CC[C@H](CC(=O)CC2(c3ccc(O)c(OC)c3)CCCC2)OC(C)=O)ccc1O 85595873 KRQGQBMNFCTPBE-JOCHJYFZSA-N 470.562 4.841 0 1 JJAF biogenic,in-vitro O=c1[nH]c([C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccccc2F)nc2ccc(-c3cn[nH]c3)cc12 95590326 YDVLNCPTJDTOBQ-BJKOFHAPSA-N 465.532 4.836 0 1 JJAF COc1ccc(-c2cc(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC3CCCC3)no2)cc1OC 95755383 KQCRREKVRMXPJP-SFHVURJKSA-N 483.609 4.510 0 1 JJAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(=O)[nH]c3)c3nccnc23)c1Cl 96173395 UWEXSNHIQLDQQH-UHFFFAOYSA-N 471.300 4.561 0 1 JJAF CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc2c1CCC2 96923531 QAWJIQWTKPHXMD-GHRIWEEISA-N 485.462 4.866 0 1 JJAF COc1ccc(C2=N[C@H](c3ccc(F)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1 100410904 BYZIOVDGVCHNOI-XMMPIXPASA-N 455.493 4.714 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)C(C)(C)C(=O)O1 114823025 NWWPZALFLBATKW-CQSZACIVSA-N 491.375 4.703 0 1 JJAF COc1cc2c(Nc3cccc(Br)c3Cl)ncnc2cc1OC[C@H]1CN(C)CCO1 115598868 IHALJECVDZIKBK-CYBMUJFWSA-N 493.789 4.507 0 1 JJAF Cc1cc2c(C(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1 138163615 SGTBZFCOXGUQSB-FQEVSTJZSA-N 474.488 4.752 0 1 JJAF investigational CCc1nc(O)c(Cc2cc3cc(OC)ccc3nc2NCCOC)c2cc(OC)c(OC)cc12 142262465 QCABUIBTRXGHPT-UHFFFAOYSA-N 477.561 4.726 0 1 JJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(Br)ccc43)cc21 143564337 XCNFFXMRNCONQC-QGZVFWFLSA-N 458.356 4.782 0 1 JJAF COC(=O)[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@@H]1C 145579229 ZJDWHKJGZQEXAU-NDXORKPFSA-N 478.570 4.883 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCO 169694979 UYHZJWBZHLZLFQ-DHIUTWEWSA-N 477.582 4.675 0 1 JJAF O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2cc(F)ccc2c1 169701469 IQGANGUTSFQBQE-UHFFFAOYSA-N 461.942 4.828 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc2c(c1)OCCO2 586949799 ARWIAPXTQPSQMW-UHFFFAOYSA-N 491.447 4.701 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2c(O)nc(S)nc2[nH]1 587058415 VFWZNVAPDSKTAB-ONGXEEELSA-N 498.392 4.784 0 1 JJAF COC(=O)c1ccnc2nc(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)[nH]c12 587110967 LOELLCQLYSIPEJ-UHFFFAOYSA-N 496.367 4.659 0 1 JJAF O=C(O)c1cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2cc1F 587170754 IMVYDEJDYGKLBO-UHFFFAOYSA-N 463.849 4.661 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](CN2C(=O)CCC2=O)(c2ccccc2Cl)[C@@H]1c1ccc(F)cc1 587326901 DLDHGHWKPBPJPF-RSXGOPAZSA-N 479.891 4.588 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353493 QWAWRJTWZODCDQ-AHWVRZQESA-N 450.462 4.748 0 1 JJAF COc1cc2c(cc1OC)[C@@H]1C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@@H](CC(C)C)CN1CC2 587394632 JNYWESJYUMZFQT-AMAALNMCSA-N 464.606 4.964 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(-c3noc(Cn4ccnc4C)n3)c1)CC2=O 587466335 LCGIOLMWJMNWHV-JOCHJYFZSA-N 462.481 4.794 0 1 JJAF CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587512670 OCCCHHJMAVPIKR-HSZRJFAPSA-N 464.562 4.526 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc2[nH]nc(I)c12 587567218 CENRUAZMUURDQH-PXNSSMCTSA-N 484.249 4.576 0 1 JJAF CC(C)(C)OC(=O)N1CCn2c(ccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587590083 XJKVNORCBBZCEV-XUZZJYLKSA-N 462.502 4.647 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ncnc4c(C)csc34)c(=O)c3ccccc23)c(O)c1 587670777 RPEZBYLXRIZXOJ-UHFFFAOYSA-N 457.559 4.918 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CSc3ccccn3)c(=O)c3ccccc23)cc1OCC 587671003 NMISAGVVLGZBIA-UHFFFAOYSA-N 461.543 4.688 0 1 JJAF CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cc(Br)c21 587683612 ODOCCUHZDQFVBS-PRWKNARSSA-N 482.191 4.803 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)N1 587713612 SZNPPASGYAWRPW-VOJFVSQTSA-N 480.321 4.722 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(OC)cc2[nH]1 587788302 WQAAZDGLUICXBZ-UHFFFAOYSA-N 450.447 4.546 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587791081 FIMZBCZYASVARM-YBTHPKLGSA-N 475.314 4.785 0 1 JJAF COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCC(=O)O 587793545 NNUSVJGJSWHXMA-MCMMXHMISA-N 466.347 4.638 0 1 JJAF COc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cc(C)cc(O)c1C2=O 587810729 UGBNHRDZYACXPY-YDBLSZJJSA-N 498.348 4.687 0 1 JJAF Cc1sc2ncnc(SC[C@]3(C)N[C@@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2c1C 962640788 RFUNENAVACRTAG-XCLFUZPHSA-N 483.537 4.813 0 1 JJAF COc1ccc2c(c1OC)[C@@H](C(C)(C)N(C)C(=O)OC(C)(C)C)N(C(=O)c1ccccc1N)CC2 963140971 NZDJMCQMORRINY-QHCPKHFHSA-N 483.609 4.671 0 1 JJAF CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1OCC 963147336 WVQJCEHXVUKSQU-MHZLTWQESA-N 476.573 4.871 0 1 JJAF C[C@H](Oc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1Cl)C(=O)O 963181130 MDAZEDDSEIYOAH-UQNYDYMRSA-N 478.250 4.552 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1c(F)cc(Br)cc1Br 963604858 FPTOJZMEUMFPPF-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF C=CC(=O)Nc1ccc([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)cc1 1772588818 LFLSBTRUURZOIY-QHCPKHFHSA-N 479.540 4.971 0 1 JJAF Cc1cc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1 1772620722 XGFVQFVCMWILJW-UHFFFAOYSA-N 493.637 4.758 0 1 JJAF COc1cc(-c2nc(S(=O)(=O)C3CCC3)n[nH]2)c(F)cc1-c1cnc(OCC(C)C)c(Cl)c1 1857637150 YQXKZWDOFHUTAF-UHFFFAOYSA-N 494.976 4.696 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)([C@@H]4C=CC[C@H](C)C4)[C@@H]4CCC[C@H]([C@@H]2[C@H]1C)N34 2356328763 GMXDFXVTQFWCHK-SDRLULCKSA-N 481.633 4.964 0 1 JJAF O=C1NC[C@@H](Cc2cccc3ccccc23)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 13662277 KXDZACLQJFGDJC-HXUWFJFHSA-N 494.435 4.990 0 3 JJAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCC1=CCCCC1 61920955 WAIPVMAFVCWOOA-RUZDIDTESA-N 479.665 4.617 0 3 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1cc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1 95568891 DRKIPJDEDSLYHQ-HHHXNRCGSA-N 487.531 4.845 0 3 JJAF COc1ccc(CN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 777601 BGNZQUUWGPVMRV-ILBGXUMGSA-N 464.606 4.920 0 1 JJAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)cc1OC 2724466 OQFYWXNCKOYZHQ-VWLOTQADSA-N 468.912 4.609 0 1 JJAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049745 GYRLXODDODMMST-IAPPQJPRSA-N 467.569 4.574 0 1 JJAF COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 27643831 NEOHGZSHDFLGNS-RDSFPOOSSA-N 498.535 4.643 0 1 JJAF CC(C)Oc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1 40413829 OTXUBSZPNKGDKE-UHFFFAOYSA-N 488.419 4.923 0 1 JJAF Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12 45245115 PFDXMBZDTBHXJB-QPJJXVBHSA-N 492.620 4.622 0 1 JJAF Cc1c(-n2c(-c3ccccc3)c(-c3ccccc3)c3c(NN)ncnc32)n(C)n(-c2ccccc2)c1=O 72178537 VKQJTKINFPNJRU-UHFFFAOYSA-N 487.567 4.838 0 1 JJAF CCSCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1 84690345 UQHNEYFBVSUKST-PZJWPPBQSA-N 471.689 4.611 0 1 JJAF Cc1cc(OCCN2CCC(n3cnc4cccnc43)CC2)nn1-c1ccc(Cl)c(Cl)c1 95556945 JUIHLROADBKASM-UHFFFAOYSA-N 471.392 4.948 0 1 JJAF COc1ncc(-c2cccc(Cl)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95560004 MKVIWRSKGWYSJK-UHFFFAOYSA-N 480.874 4.504 0 1 JJAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2cccc(Cl)c2)C1 95572861 JWDILCWILLHYQF-ZNRZVBFGSA-N 474.992 4.858 0 1 JJAF Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2F)ccn1 95584361 DGEFANVQFIXHCO-UHFFFAOYSA-N 495.920 4.707 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(Cc2cccc(F)c2)CC1 95665877 IMMIOHDVMXXILN-RUZDIDTESA-N 491.607 4.525 0 1 JJAF c1cc(-c2nc3ccc(C4=NCCN4)cc3s2)cc(-c2nc3ccc(C4=NCCN4)cc3s2)c1 96909279 JYFIQXIGXYFAEM-UHFFFAOYSA-N 480.622 4.940 0 1 JJAF CCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 142561023 NDKRNZIJRIZOLY-REWPJTCUSA-N 485.477 4.692 0 1 JJAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1-c1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1 145684465 YGEDBJAPDFPYIE-CQSZACIVSA-N 495.498 4.698 0 1 JJAF CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1Cl 146824847 WEOFJQBDUVLXHQ-UHFFFAOYSA-N 498.008 4.603 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C#N)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 148697782 MURMLBYVEFQASE-FTLQBOQPSA-N 496.651 5.000 0 1 JJAF CN(C)CCC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1 149350490 JFWZOGWKFWMOMA-UHFFFAOYSA-N 451.534 4.807 0 1 JJAF O=S(=O)(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1 167171866 TUZIVJUEUMJDTR-KDURUIRLSA-N 473.520 4.524 0 1 JJAF Cc1cc(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(N(C)C(=O)Oc3ccc(F)cc3)C2)cnn1 169698923 JNVAGBAJJIVGHG-RDGATRHJSA-N 482.943 4.707 0 1 JJAF c1cnc2c(c1)CCC[C@H]2N(CCCCN1CCNCC1)Cc1nccc2c1[nH]c1ccccc12 208472965 KUFIYSNNDIGVJL-HHHXNRCGSA-N 468.649 4.676 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)/C=C/c5ccccc5)[C@@H]4CC1)[C@H]32 238785413 NUCTZCUWTKEPJD-MLLPORNPSA-N 486.612 4.573 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(C(F)(F)F)ncc3[nH]1)C(=O)OC2 586915472 NOLXGQHWEKCTJQ-WCIBSUBMSA-N 461.440 4.791 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(C)C 586932195 BZWAXKJMHAYSFR-AWEZNQCLSA-N 456.328 4.761 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc3c(cc2[nH]1)OCCO3 586996347 KWZOEIZQPDTXGM-MRXNPFEDSA-N 488.382 4.775 0 1 JJAF CC1=C(c2ccc3nc(Cn4nc(C5CC5)c5c(-c6ccc(F)cc6)ccnc54)[nH]c3c2)NNC(=O)C1 587165712 KCHIRSOTUYTCJG-UHFFFAOYSA-N 493.546 4.795 0 1 JJAF C[C@@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332282 FXAQQXPIFHDSAT-RSXGOPAZSA-N 463.461 4.609 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)O2 587382614 SPEDWPRPDHGPOE-UWUFEASWSA-N 474.504 4.614 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3CCOCC3)c(Br)c1)CC2=O 587456421 OKWWMAHVLWGXNG-HSZRJFAPSA-N 490.394 4.525 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(Br)ccc(Br)c21 587461123 XETGASWUGZEGAY-LJQANCHMSA-N 481.140 4.683 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N3CCCCC3)c(OCC)c1)CC2=O 587478050 ZLNHCEIJKHJRDY-DEOSSOPVSA-N 467.562 4.841 0 1 JJAF COc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c(OCC(=O)N(C)C)c1 587501019 ASALRSMTAKFDEA-PMERELPUSA-N 485.580 4.950 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)c(F)c1F 587573522 ZEDGHPSBQLREKN-YWZLYKJASA-N 480.204 4.978 0 1 JJAF CCOC(=O)Cc1c(-c2cccc(SC(F)(F)F)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587648978 FNCOUYRCWXEGHC-UHFFFAOYSA-N 457.495 4.956 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587677906 JHTQXIZKEOQZRV-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c3cc(Br)ccc3nn2C)N1 587687532 UZEZFXPSZHHAGC-VVVCHXIZSA-N 453.153 4.861 0 1 JJAF COC(=O)CCCCCCC1=C[C@@H](O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587823836 WMFHGRDCZFIZLE-WTBBCNCBSA-N 454.380 4.522 0 1 JJAF COP(=O)(C[C@]1(COc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21)OC 587846014 CLLOKDMCNYUOCQ-VLIAUNLRSA-N 472.291 4.883 0 1 JJAF COc1ccc(OCn2ccc(C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)n2)cc1 587863242 VZDPTACHTZKDJK-UHFFFAOYSA-N 472.423 4.508 0 1 JJAF Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3nncc-3c2O)cc1Cl 618007526 KKNBAXHIOLTBGV-UHFFFAOYSA-N 460.346 4.819 0 1 JJAF COc1cc(CCc2cc(Nc3ncnc4cc(N5CCCCC5)ccc34)n[nH]2)cc(OC)c1 653847530 QOKMXZIOJMSGRP-UHFFFAOYSA-N 458.566 4.889 0 1 JJAF O=C1c2ccccc2[C@@]2(NCCc3ccc(O)cc32)[C@]1(Br)c1ccc(Cl)cc1 963343748 WGOYTZUQEHGKCD-GOTSBHOMSA-N 454.751 4.922 0 1 JJAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1 1772570200 AVLYFSLFKAKGMU-AWEZNQCLSA-N 492.885 4.522 0 1 JJAF Cn1c(Br)c(Br)c(Br)c1C(=O)c1cc(F)cc(F)c1O 1772586923 PWACGIZNTOTLKJ-UHFFFAOYSA-N 473.893 4.527 0 1 JJAF CCCCC[C@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C 1857534088 BZWOOSQQQLYBJF-FTJWLTEJSA-N 459.583 4.812 0 1 JJAF COc1ccc(CN2CCC(NC(=O)COc3ccc4c(=O)c(-c5ccccc5)coc4c3)CC2)cc1 1857768378 RLBNCZUPIPNZLE-UHFFFAOYSA-N 498.579 4.628 0 1 JJAF Cc1ccc(NC(=O)c2ccc(C(=O)N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 1911584221 RBKYPHACUXHCTH-UHFFFAOYSA-N 452.518 4.545 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)ccc1OC 767808 TXOJRXWPPFJYKB-ISKFKSNPSA-N 450.560 4.606 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055661 WRGHXCBLWWIKAP-JKBKZWBZSA-N 451.325 4.644 0 1 JJAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OCc5ccccc5)cc4)CC3)c2cc1OC 13474786 ZRBCVQXHRKQXPM-UHFFFAOYSA-N 499.571 4.580 0 1 JJAF CC[C@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)oc2cc(OC)ccc2c1=O 13743236 YAHJXNSCSAPTCC-LJQANCHMSA-N 496.560 4.902 0 1 JJAF O=C1OC2(CCC(N3CCC(Cc4cc(F)ccc4F)CC3)CC2)c2ccc3c(c21)OCCO3 28382623 RGWUOURIEDATPN-UHFFFAOYSA-N 469.528 4.999 0 1 JJAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(C(F)(F)F)cc3)CC1=O)C2 28649147 CHRVPWKDWJJZRT-SANMLTNESA-N 487.610 4.791 0 1 JJAF CN1[C@@H](C(=O)NCc2cccc(Br)c2)C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 36378253 IHBDJYMHOLWISV-CDNPAEQRSA-N 475.390 4.643 0 1 JJAF CC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 38151880 IZLUVSQTZJGTNY-KZTGRRRASA-N 452.639 4.861 0 1 JJAF O=S(=O)(c1ccccc1)c1ccc(C2=NN3C(c4ccc(Br)cc4)=CS[C@@H]3N2)cc1 49113601 LWGPCMSKXJDSRD-JOCHJYFZSA-N 498.427 4.878 0 1 JJAF Cc1ccc(C)c(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c1 49792841 QJIMRALLLQKEOI-UHFFFAOYSA-N 450.535 4.779 0 1 JJAF CCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(F)cc1 82136352 XICRYGRFCGYTEN-UHFFFAOYSA-N 466.557 4.509 0 1 JJAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CCC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260706 ZLCLKVXUJZGZFX-ZJSXRUAMSA-N 497.488 4.692 0 1 JJAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2F)cn1 95586764 ZBNBZJSQEYYWFQ-HHHXNRCGSA-N 462.544 4.798 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873352 GPFODQBHIQYTPG-FULLSBAXSA-N 471.601 4.819 0 1 JJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2cc(F)c(N)c(F)c2)CC1 118204283 KOJARYJLVZXXMB-CYBMUJFWSA-N 456.459 4.617 0 1 JJAF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5C#N)c4)s3)ccc2C1=O 145569525 RSCLBAHWRNDJBS-UHFFFAOYSA-N 486.578 4.735 0 1 JJAF O=C(Nc1ccccc1)Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1 169308726 SVJBKVBBFFKKAE-MAEOIBBWSA-N 464.547 4.827 0 1 JJAF CCCCCC1(/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC)OCC(C)(C)CO1 169315844 PFFGZVFFKLBWOZ-RBVBEGIZSA-N 452.632 4.540 0 1 JJAF Cc1cccc(-c2cc3c(s2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 169344452 FAVYVRCCGHDAPT-WXTAPIANSA-N 480.584 4.928 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1N1CCOCC1 169696196 IYWNJXHUNVRFQZ-JWQCQUIFSA-N 488.609 4.750 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CC1Cc2ccccc2C1 206935011 NWGDOZPXQFUUBF-XMMPIXPASA-N 482.989 4.539 0 1 JJAF O=C(NS(=O)(=O)C1CCOCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216241375 CTTFMIWXSMYUHF-UHFFFAOYSA-N 491.625 4.537 0 1 JJAF COc1cccc([C@H]2NC(=O)CC=C[C@@H](C)[C@H](c3cccc(OC)c3)NC(=O)CC=C[C@@H]2C)c1 254010432 DMHWWIFBXKPQHS-NLJBZHCJSA-N 462.590 4.897 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 299878547 JGRDCELNCGOMND-FLCXBWQASA-N 457.592 4.745 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cccc(OC(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586949893 FPOOLPPNOJPTNQ-UHFFFAOYSA-N 491.447 4.701 0 1 JJAF CCn1cc(Br)c(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)n1 587000025 JWYMNUTXKLMJEX-UHFFFAOYSA-N 494.802 4.587 0 1 JJAF CN(Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169405 CTAKEZLYSRRXPJ-UHFFFAOYSA-N 452.536 4.799 0 1 JJAF Cc1cnc(Cl)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc12 587172769 LSTHIXJYCCYLMT-CQSZACIVSA-N 480.975 4.693 0 1 JJAF FC(F)(F)c1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(I)c1 587179149 QYOOCCNEEXDOTR-UHFFFAOYSA-N 487.263 4.686 0 1 JJAF O=C(c1cc(F)c(Br)cc1Cl)c1c(CO)oc2cc(Br)cnc12 587276750 URMRKZDIIUQAKC-UHFFFAOYSA-N 463.484 4.869 0 1 JJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(CO)ccc21 587357092 RWODSPUETSYHJB-UHSQPCAPSA-N 466.464 4.871 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccc(I)cc3)nc3ncccn13)O2 587387434 RIELVPQUDGCZJO-SFHVURJKSA-N 496.308 4.598 0 1 JJAF COc1cc2c3c(c1)O[C@](c1cc(Br)ccc1N)(c1ccccc1F)[C@@H](C2)C3=O 587427797 VPFLHHOWHDNIPF-SBUREZEXSA-N 454.295 4.870 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccc(I)cc1)([C@@H]1CCCO1)CC2=O 587469717 CAWHMTLWIIHUTD-RBBKRZOGSA-N 478.326 4.989 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)c(F)c1 587567271 CPRXGPNQPSTAEA-XLIONFOSSA-N 462.214 4.839 0 1 JJAF COC(=O)c1cc(Br)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587676794 FVINDGHZCCMEFJ-HUTHGQBESA-N 457.137 4.761 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587680228 OILUEIPXICPTKH-XYZCENFISA-N 457.137 4.761 0 1 JJAF COC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587684397 WHDVJXLHQNUSOS-WYRIXSBYSA-N 471.164 4.692 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3ccccc3Cl)CC2)N1 587693080 CLZZVHXAPFLABH-CYBMUJFWSA-N 451.767 4.907 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC(=O)N2CCCCC2)N1 587765608 KNXMVRZSHZNTAI-CMJOXMDJSA-N 461.375 4.603 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)OC(C)(C)C)/C2=C/N(C)C)N1 587766578 GVMBZVNFSJTXTJ-AMWWVCQPSA-N 468.411 4.752 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)N1 587768095 SSSCRIYYOQMTPR-PEBXRYMYSA-N 469.395 4.508 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793445 FHKHIYJMPPUVPV-WNSKOXEYSA-N 462.359 4.505 0 1 JJAF CCOC(=O)[C@H](CC)[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812266 ZASRAZMFXHVUHH-PIFXAOAFSA-N 464.375 4.964 0 1 JJAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCSCC1 587855226 HQYKOECNFPPTIC-JLCFBVMHSA-N 465.432 4.769 0 1 JJAF CCCNC(=O)c1cccc2oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12 653823217 HWIWQNCKBQANFV-UHFFFAOYSA-N 460.719 4.631 0 1 JJAF Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCOCC5)cc4C3)ccc2Cl)nc2ccccc21 653861081 RNWIOHREDZTTIV-UHFFFAOYSA-N 493.032 4.990 0 1 JJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)c2cccc(F)c2CCN1[C@@H]1CCSC1 962706888 MNKFIBOTVPNBAF-PEBXRYMYSA-N 482.390 4.898 0 1 JJAF Cc1ccc2c(c1)cc([C@H]1N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c(=O)n2CC(C)C 962983060 YSTLSNVHPSXXCK-XMSQKQJNSA-N 460.908 4.586 0 1 JJAF Cc1sc2c(c1C)CCN[C@H]2c1ccc(-c2cnc3ccc(NC4CCOCC4)nn23)cc1 963015452 BHBCIVPZTQFGHB-VWLOTQADSA-N 459.619 4.901 0 1 JJAF CCN1CCC[C@H]1CNC(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1772588615 HDBASBBYQINMFF-ADPLYXAWSA-N 466.622 4.881 0 1 JJAF 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O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1 13657034 PSPNTUAIJKUCIA-WXVAWEFUSA-N 475.589 4.715 0 3 JJAF Cc1cc(C)c2nc(N3CCC(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)CC3)sc2c1 9848298 QXRLLDBLDRJLAN-KRWDZBQOSA-N 451.592 4.778 0 1 JJAF CC(C)(CCCCOCCc1ccc(O)cc1)CNCCc1ccc(O)c2[nH]c(=O)sc12 13524226 AKZUEPTUVPGFKM-UHFFFAOYSA-N 458.624 4.589 0 1 JJAF CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCC(C)C)c2ccccc21 13685042 PKSKNVRBWJYWEO-UHFFFAOYSA-N 450.583 4.649 0 1 JJAF O=C(O)c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12 13832282 CAOCTFFZCLXQQI-UHFFFAOYSA-N 494.433 4.571 0 1 JJAF Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](CSCc4ccccc4)C(=O)O)c(C)c3cc12 15953766 UBFNUXFSCXAVHF-JOCHJYFZSA-N 493.581 4.900 0 1 JJAF biogenic COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(C)=O)c1cc(=O)c(SCc3ccccc3)ccc12 27720619 YJPUBVPJIHVTEJ-DPPGTGKWSA-N 493.625 4.638 0 1 JJAF c1nc(CC2CCN(CCCOc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)CC2)c[nH]1 28570808 SQFIOJAJQCWTDK-UHFFFAOYSA-N 479.713 4.584 0 1 JJAF O=C1NC(=O)c2ccc(Nc3ccc4c(c3)OCO4)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 29048564 LTQYSAMREMLTHW-XYGWBWBKSA-N 496.567 4.868 0 1 JJAF O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)C[C@H]1c1ccccc1 40951990 KWSTWVVXSGUPPV-VWLOTQADSA-N 462.615 4.994 0 1 JJAF C[C@H]1CNC(c2ccc(Nc3nnc(Nc4ccc(C5=N[C@H](C)CN5)cc4)c4ccccc34)cc2)=N1 43017790 FWRRPLFTTHLPDY-HDICACEKSA-N 476.588 4.594 0 1 JJAF CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1 45298697 BXJOMCOIRNVKGH-GOSISDBHSA-N 456.996 4.636 0 1 JJAF CC(C)(C)c1cccc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1 58502099 NPNGKGSEIGDQQB-UHFFFAOYSA-N 460.574 4.670 0 1 JJAF CCOc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 64576457 XFGYHYOLNZGAMD-UHFFFAOYSA-N 480.779 4.538 0 1 JJAF Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(C)c1ccc(Cl)cc1 72317928 RTIGCKUPHPKOJX-UHFFFAOYSA-N 456.933 4.965 0 1 JJAF CC(=O)NCCn1c(-c2ccsc2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189702 HZRPLBQSGCXSCR-UHFFFAOYSA-N 475.405 4.652 0 1 JJAF CCC(=O)N1CCC2(CC1)CN(Cc1cccc(Cl)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868613 BEBGZGMIHWIQHU-DEOSSOPVSA-N 496.051 4.660 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)OCc1ccccc1 101008133 UDAWXCPADPCVBL-MCEYFSPLSA-N 476.598 4.907 0 1 JJAF Cc1nnc(C(C)C)n1[C@H]1C[C@]12C[C@@H]1CC[C@@H]2N1CC[C@H](NC(=O)C1CCC1)c1ccccc1 101058907 VGIQMQHKTVZFLX-VEBUABNOSA-N 461.654 4.926 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3ccc(OC)cc3)[C@@H](C(=O)OCC)C(O)=C2[C@@H]1c1ccccn1 169313741 XDKINYMTSPGNTM-CTUHWIOQSA-N 490.556 4.644 0 1 JJAF CC(C)c1nn(-c2ccc(C(N)=O)cc2C2CC2)c2nccc(-n3cnc(-c4cccnc4)c3)c12 169703540 NNSWOHZSRZEDLB-UHFFFAOYSA-N 463.545 4.768 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nc(C)no1 169722952 ZZRBRBGJCLGUGH-QXAKKESOSA-N 459.337 4.557 0 1 JJAF CC(C)NCC(=O)N1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 254134365 NSTKOFAZZWRLGR-UHFFFAOYSA-N 457.578 4.553 0 1 JJAF COc1cccc(OC)c1-c1nc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nc2ccc(Cl)cc12 299835665 MIUILTGHMZTVGS-NRFANRHFSA-N 483.952 4.731 0 1 JJAF COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1cc(OC)c(OC)c(OC)c1)cn2C 473102976 MRDQNNGHWKHUSU-UHFFFAOYSA-N 471.513 4.918 0 1 JJAF COc1ccc2c(C)c(CCc3nc4c(Cl)c(Br)cnc4[nH]3)c(=O)oc2c1C 586918772 SQKQVYOZRJBPIG-UHFFFAOYSA-N 462.731 4.891 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 586928766 KABOICIDVDMKLO-UHFFFAOYSA-N 482.437 4.953 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3nc(Cl)cnc3Br)[nH]c2c1 587005725 PGZIHALOMPHHHL-UHFFFAOYSA-N 499.177 4.890 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@H]2CCCC[C@H]21 587027152 PUQLAOYHEMCUSN-AQNXPRMDSA-N 488.617 4.759 0 1 JJAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(Br)c(Br)cc2[nH]1 587259293 IJIJZWQIJDTMFD-HNNXBMFYSA-N 496.203 4.794 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514898 QCNURUCABOEQRP-OUTSHDOLSA-N 491.584 4.881 0 1 JJAF CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C(F)(F)F)c1 587544535 FESDRTYZXLXQKI-NQIIRXRSSA-N 464.417 4.517 0 1 JJAF CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(C)cc(Br)c21 587547770 RRJLZOFQWIUOAK-CYFREDJKSA-N 480.314 4.687 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccccc1C(N)=O 587576913 ISNOCTRZKCVXBR-LSYYVWMOSA-N 497.503 4.782 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)CN3CCCCCC3)c(=O)c3ccccc23)c(O)c1 587667533 NVODTIDAHMTRTR-FQEVSTJZSA-N 476.621 4.768 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3nnc(-c4ccccc4)o3)c(=O)c3ccccc23)cc1OCC 587669345 JZJTUVAVSUTJPJ-UHFFFAOYSA-N 482.496 4.599 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587802435 RWXKSNZOGWTBSC-PEBXRYMYSA-N 450.348 4.718 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](OCc2ccccc2)[C@H]2COC(C)(C)O2)N1 587835355 VZHPXDVDLZVUPB-KCHGYLQPSA-N 464.375 4.900 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849886 WUYLQPPKYLRLMX-MPBGBICISA-N 454.361 4.642 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cn(-c3ccccc3)nc2-c2ccncc2)N1 962632213 LEKHTQXQHGTBBJ-GGAORHGYSA-N 480.446 4.521 0 1 JJAF COC(=O)Cn1cc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2ccccc21 962642192 OFFZKOXAJAVTPR-IADCTJSHSA-N 451.570 4.651 0 1 JJAF c1coc(CN2CCc3sccc3[C@@H]2c2ccccc2OCCCCN2CCOCC2)c1 962709291 QZJYQEXUZGWEKW-SANMLTNESA-N 452.620 4.980 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(CN2CCN(C)CC2)cc1)c1ccccc1F 963063048 YVSAFOBOCIZLKI-WJOKGBTCSA-N 496.630 4.568 0 1 JJAF CC[C@H](OC(C)=O)[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173983 POVXIFQFNCXNKD-LLGFUMIMSA-N 455.860 4.543 0 1 JJAF Nc1sc2c(c1[C@@]1(c3cccnc3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)CCC2 963181666 ORPAYXCCUWFZCT-VGSWGCGISA-N 493.938 4.777 0 1 JJAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1 1772577829 OXCFCJRGJSKSOZ-UHFFFAOYSA-N 473.533 4.764 0 1 JJAF CN(C)Cc1ccn(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)c1 1857648130 CAVBMNQXVQHWNN-UHFFFAOYSA-N 467.702 4.692 0 1 JJAF O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(Cl)c1)c1cccc(Cl)c1 1857749624 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CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O 13761381 NFMRFQNSUWXJSA-XPWALMASSA-N 460.659 4.746 0 1 JJAF COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@@H](C1)C(c1ccccc1)(c1ccccc1)CC[S@@]2=O 13781133 CPXJDCBDUXOLGC-STLLWMMCSA-N 473.638 4.764 0 1 JJAF CCC(C)(C)OC(=O)[C@@H](c1cc(C)cc(C)c1OC[C@@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 26745148 RMQCSWXMHKVTBQ-ZFGGDYGUSA-N 478.626 4.665 0 1 JJAF COc1ccccc1[C@@H](CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 40504533 ZCWWIZSJJLGMGW-JOCHJYFZSA-N 471.992 4.974 0 1 JJAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1 43021892 RMSZYZLTJZMDKE-GFCCVEGCSA-N 481.309 4.506 0 1 JJAF Cc1ncsc1C(=O)NC1(C(=O)N[C@H](C)c2ccc(-n3nc(Cl)c4ccccc43)cc2F)CC1 72110316 HDYUFIGCJVOJCA-CYBMUJFWSA-N 497.983 4.723 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C[C@@H]2C1 72175105 JIYIQLIPEXXMKB-FBILRYNDSA-N 452.558 4.863 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2c(F)cccc2C(F)(F)F)cc1 72177448 DIQWKLYWGNKXBD-KRWDZBQOSA-N 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NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@@H]2c2ccccc2Br)cc1 299871011 XMTCAQKSSUEVTO-REWPJTCUSA-N 482.403 4.625 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(Br)nc3[nH]1)C(=O)OC2 586914995 DXQULZLLAQMQRS-NYYWCZLTSA-N 472.339 4.535 0 1 JJAF Cc1cncc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011279 QQNGXUVIYSXMED-CHFCKMNRSA-N 475.974 4.896 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2ccc(Br)cc2[nH]1)c1ccc(F)cc1 587170032 HZJUNEVMMNUOMK-UHFFFAOYSA-N 452.330 4.994 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587355329 XHABSXWMIVDBBR-AZGAKELHSA-N 466.461 4.668 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587449144 AICOWESOGAAPIQ-MQDFASQSSA-N 468.505 4.793 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c(Br)[nH]1 587548402 UHBRPOABDAYVHE-YOEHRIQHSA-N 465.097 4.948 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552725 CKFURNHYOPDWSS-QPPBQGQZSA-N 456.853 4.995 0 1 JJAF Nc1ccccc1[C@]1(c2ccccc2C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576371 GOEXJCAJCCNKBV-HOFKKMOUSA-N 453.450 4.578 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccc3c(c2)OCCO3)nc2ncccn12 587589290 UKGAJSKUMAAUSX-AMGIVPHBSA-N 493.475 4.576 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CC[C@@]21CCN(C(=O)OCc2ccccc2)C1 587591673 GCPHGIFENJNLOQ-RNCAPKPVSA-N 471.509 4.915 0 1 JJAF CCOC(=O)C[C@]1(c2cc(CC)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594933 QBHCYERVGCFTGL-RPLLCQBOSA-N 462.498 4.774 0 1 JJAF O=C(O)c1ccc(COc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1 587618289 UATAMCUBUYSPGY-RDGATRHJSA-N 458.422 4.965 0 1 JJAF COc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1COc1ccccc1Cl 587650975 JWYJKNQIOJOYQS-UHFFFAOYSA-N 455.297 4.979 0 1 JJAF O=C(c1cc(Br)c(Br)[nH]1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657527 WZTCKEDKKQBMMX-UHFFFAOYSA-N 491.114 4.744 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccc(F)cc3F)c(=O)c3ccccc23)c(O)c1 587666785 FJMZHKJPSQKWMY-UHFFFAOYSA-N 478.499 4.646 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587737136 WSAVYQWXXZMJMW-IPQOISQHSA-N 477.305 4.718 0 1 JJAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587746464 ZSMFOLCFUMLWOR-PIGZYNQJSA-N 450.352 4.600 0 1 JJAF Cc1ccc2nc(NCc3ccco3)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587797797 UICKKZFXJFLTCR-RCDICMHDSA-N 497.368 4.733 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799913 UYBZUNFWXQPUCW-WNSKOXEYSA-N 462.359 4.505 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(S)nc3ccccc23)(c2nccn2C)N1 587846653 VINTXBPJMICYAJ-ZAMGYDSWSA-N 483.410 4.985 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)Nc2ccccn2)cn1 587860112 PBFAIFXTCARODB-UHFFFAOYSA-N 490.372 4.836 0 1 JJAF CCN(c1ccc(-c2csc(-c3cccc(I)c3)n2)cc1)S(C)(=O)=O 587923554 WJVPFUCBKDALBV-UHFFFAOYSA-N 484.384 4.868 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(C)cc(F)c3[nH]2)cc1 587954028 ZBOKGWYNSZKYNN-GOTSBHOMSA-N 490.487 4.836 0 1 JJAF 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CCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4041464 FPIFEWQDXVYTJF-CTNGQTDRSA-N 462.363 4.662 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCC(C)(C)CO 4154041 CYMLWCCWKIVMBJ-AHKZPQOWSA-N 472.585 4.979 0 1 JJAF N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O 4394185 BCMKQOREHHIJIN-UVMCMRQCSA-N 457.526 4.676 0 1 JJAF Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F 6733344 ICIDKLQTWCPYFC-UHFFFAOYSA-N 498.336 4.876 0 1 JJAF COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(SC)cc2)OCO4)cc1 45367390 KDCNFQOPLAMXSF-UHFFFAOYSA-N 475.526 4.903 0 1 JJAF COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3n2C)c1 64251973 YGFZIZAZXNLDDN-UHFFFAOYSA-N 468.355 4.665 0 1 JJAF CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 73222836 SFVWSGBMIVQXIR-XMMPIXPASA-N 469.541 4.715 0 1 JJAF O=C(N[C@H](CSCc1ccccc1)C(=O)NCc1ccco1)c1csc(Nc2ccccc2)n1 82084536 PRDPMPORSHWFTG-OAQYLSRUSA-N 492.626 4.828 0 1 JJAF O=C(CN1CCOCC1)Nc1nc(-c2ccccc2F)cc(-c2cc3cc(F)ccc3nc2Cl)n1 95572667 SNXLWPMBPNRBAQ-UHFFFAOYSA-N 495.917 4.561 0 1 JJAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1F)O2 95714321 AAZZFNITWADITL-GNMOFYLKSA-N 491.607 4.548 0 1 JJAF Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@H]3c2ccc(O)cc2O)cc1 95911958 MIPUQOUHHCMZTE-ZKFXSTKWSA-N 470.477 4.784 0 1 JJAF biogenic,in-vitro C[C@@H](C(=O)NCc1ccc(C(C)(C)C)nc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146604661 HQPHZZAVACECMN-MRXNPFEDSA-N 491.629 4.631 0 1 JJAF O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)C(=O)c1cc(Cc2ccc(Cl)cc2)n2ccccc12 167659734 PZZXIGQDKGIHNM-UHFFFAOYSA-N 474.731 4.945 0 1 JJAF C[C@@H](COc1nccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC[C@@H]4N=O)[nH]2)n1)N(C)C 169686158 RJWYJMBVHFBGLF-KKSFZXQISA-N 469.549 4.678 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@H](Cn5c(C)nc6cnccc65)C4)cc23)ccn1 200857093 DDDHTSBWXQKFBL-KNQAVFIVSA-N 479.588 4.975 0 1 JJAF O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)[C@@H]1CCc2ccccc2C1 253635121 RRXQNMLJXQMBBB-XLGIIRLISA-N 490.669 4.846 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(OCc3ccccc3)cc2[nH]1 586946834 SZSMMNQVBXABPC-NRFANRHFSA-N 477.586 4.575 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc12 586961885 TWIURSGZZLGYTR-WBAXXEDZSA-N 475.412 4.723 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(O)cc5Cl)[nH]c4c3)cc2)CC1 587053502 DRHRNWQCJYKIPJ-UHFFFAOYSA-N 490.007 4.631 0 1 JJAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)CC7 587216233 WUTDQKIBYQFISN-CTEMXRRXSA-N 457.614 4.806 0 1 JJAF CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345087 IKJWFDAUCWMQJH-OZXSUGGESA-N 460.461 4.615 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351527 MXADDODSDYTWDU-BVAGGSTKSA-N 450.462 4.748 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1cc(Br)ccc1NC21CC1 587538561 BECQPJUBFZKRPO-XXBNENTESA-N 450.288 4.970 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCCN(C(=O)OCc1ccccc1)C2 587598187 XBGSMTLJJHIQMN-HOFKKMOUSA-N 459.498 4.915 0 1 JJAF COc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)[C@@H](c1ccccc1)O2 587605750 ANVNQHFBMFXVTL-WOEHHYBBSA-N 480.472 4.961 0 1 JJAF COC(=O)c1cc(Br)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587677099 GSOMXCRKZZJZDT-HUTHGQBESA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2(c3cccc(Br)c3)COC2)N1 587680486 OLWGGZTXBNKTEB-ZMZPIMSZSA-N 455.165 4.894 0 1 JJAF COc1ccc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587724127 ZNOOQOSJKFYCPB-MQJDWESPSA-N 472.301 4.873 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](COC(=O)c2ccccc2N)(c2ccccc2)N1 587747558 MFCVKPJMVDBYTC-MYYSRTQBSA-N 469.354 4.805 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587757188 GFAXISMVQJIGGU-QKKBWIMNSA-N 479.394 4.590 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(=O)O)cc2)(c2cccc(O)c2)N1 587834676 SSPWOWOUDNTKHN-NPMABZOXSA-N 456.311 4.818 0 1 JJAF 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WYGCTGIFKJHZIM-NVSKNVRVSA-N 489.704 4.608 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CC[C@H]2CCCN2C)cc1 82180596 OKANSGIDNAKNOS-OAQYLSRUSA-N 474.584 4.780 0 1 JJAF COc1cc(-c2nc3sc4c(c3c(=O)n2-c2ccc(C(=O)O)cc2)CCCC4)cc(OC)c1OC 96928923 PMMADMQRRCWJKJ-UHFFFAOYSA-N 492.553 4.717 0 1 JJAF CC1=C2C(c3ccccc3)(c3ccccc3)[C@H]3C=C[C@]2(C=N3)N(C(=O)NC2CCCCC2)C1=O 102940242 XHFBCUUIJRMUDD-UFHPHHKVSA-N 451.570 4.935 0 1 JJAF CC(C)OC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1 118552084 HDHZEDXWHVSJGY-UHFFFAOYSA-N 496.571 4.680 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(C)=O)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C 169314386 RLJULMJDHCCIDV-KPGPJGLOSA-N 472.666 4.936 0 1 JJAF Cc1cncc(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)c1 169709493 HLLCUHOASQNJSR-UWJYYQICSA-N 470.495 4.953 0 1 JJAF C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(O)ccc4F)CC3)cc2)[C@H]1CC(=O)O 213633137 PJKKMAPKRNNJRU-XOBRGWDASA-N 495.473 4.797 0 1 JJAF COc1cc(C(F)F)c(F)cc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12 215522438 NIUYDRUKRUUDFV-UHFFFAOYSA-N 466.466 4.639 0 1 JJAF Cc1ccc2ncc(C(=O)Nc3cc(-c4noc(CO[C@@H]5CC(F)(F)C5(F)F)n4)ccc3C)n2c1 217872999 FGTZOIOQFMYZPJ-QGZVFWFLSA-N 489.429 4.813 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 299883857 SCEVFRGSTDKYLM-KTFLVQBMSA-N 492.660 4.675 0 1 JJAF COCOc1ccc(C(=O)Nc2ccc(CCCC[C@H](O)c3cccc(OC)c3)cn2)cc1 473154456 HSBFSTXGLSCEOU-DEOSSOPVSA-N 450.535 4.772 0 1 JJAF Fc1cnc(Br)c2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc12 586966802 SEJXHCZBYZEMNF-UHFFFAOYSA-N 459.348 4.669 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c2c1 587128120 GQBXHSVNTJOCIE-SECBINFHSA-N 481.903 4.928 0 1 JJAF COC(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1OC 587130461 KJCRPRDXUUXNEG-UHFFFAOYSA-N 479.443 4.575 0 1 JJAF CCN(CC)CCNc1ccc2ncn3c2c1[C@@]1(CC(=O)c2cc(C)cc(N)c2O1)c1cc(O)ccc1-3 587394625 JEJUMLLCAMVEIE-GDLZYMKVSA-N 497.599 4.598 0 1 JJAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587513969 WEODLWUNCQASJS-XMMPIXPASA-N 459.498 4.636 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608989 NQGHVCXIJUUPTE-QDPGVEIFSA-N 466.445 4.562 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587741226 GNVBFKWRSUOZAL-DMZKTXOQSA-N 470.342 4.868 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587771334 FXNCRJGDIOFLSL-WEQKERJVSA-N 453.396 4.985 0 1 JJAF COCOc1ccccc1[C@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775082 YUZHNZPPYQADDE-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587791560 GLSLUDQACCRQQJ-CPJLOUKISA-N 488.445 4.983 0 1 JJAF CCOC(COc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)OCC 587798229 YUCWOMNUVYMRMM-JLCFBVMHSA-N 452.364 4.990 0 1 JJAF CCOC(=O)CC[C@@]1(c2cccc(Br)c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962618997 CYGHEZVEPDPDAL-VOIUYBSRSA-N 476.411 4.930 0 1 JJAF Cc1sc(-c2ccc(O)cc2)nc1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962702363 LKGHJAUAFMZTHC-LAUBAEHRSA-N 466.456 4.844 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(-c3ccccc3)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962920011 AGLUEXJYQNPJFX-GDLZYMKVSA-N 456.586 4.788 0 1 JJAF CCOC(=O)c1ccccc1[C@@]1(c2ccccc2OC)NCCc2cnc3c(OC)cccc3c21 963055805 LPZDQPQGBYBMDH-LJAQVGFWSA-N 468.553 4.866 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cc(Br)c3c(c2)OCCO3)N1 963181657 QYESZBWLJKLKAI-MLGOLLRUSA-N 492.675 4.581 0 1 JJAF Cc1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2CCC(C)C 963190094 WLXUBQHVRUMIRM-CVDCTZTESA-N 480.914 4.902 0 1 JJAF Cc1ccccc1[C@@]1(c2ccc(CN3CC=CC3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218047 BNHJTLSTCSLKRS-IGYGKHONSA-N 475.592 4.806 0 1 JJAF COc1ccc(-c2onc3ccc([C@@]4(C)N[C@@H](C(=O)O)Cc5c4cnc4ccccc54)cc23)cc1 963234643 VCKAUHFLFZOKQH-LEAFIULHSA-N 465.509 4.914 0 1 JJAF COc1nc(C(=O)[C@@H]2C[C@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(Cl)c2ccccc12 1772583067 DDLXCVVUOUQRRH-IAGOWNOFSA-N 451.910 4.743 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC2(CC[C@@H]2O)CC1 1772600692 UWIUGCDRGBFUAS-FQEVSTJZSA-N 457.452 4.818 0 1 JJAF Cc1cccc(-c2nnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@H](Cc5ccccc5)C4)nn23)c1 1857600464 XJECKRGIRGJMFA-HSZRJFAPSA-N 484.604 4.768 0 1 JJAF CC(=O)c1c(OCCCN2CCN(c3ccccc3C(F)(F)F)CC2)ccc2c(C)cc(=O)oc12 1857758041 OVAQETVCMODTPA-UHFFFAOYSA-N 488.506 4.914 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]34C)[C@@H]2[C@]1(C)O 2356382827 PDPWDXDUMOJUCT-JZYAQCRMSA-N 486.693 4.787 0 1 JJAF CC1=C[C@H](CNC(=O)CC2(CC(=O)O)CCCC2)[C@@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356632746 QRCDOYVPNIBFPM-PWRODBHTSA-N 466.626 4.896 0 1 JJAF O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13470789 OJRVELUBPIDRJN-MHZLTWQESA-N 465.549 4.929 0 3 JJAF O=C(NCc1ccccc1)[C@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95567893 FAWCYSHPCPVFFZ-NDEPHWFRSA-N 485.547 4.846 0 3 JJAF Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130391 BGIULBVWLUQYGR-MUAVYFROSA-N 467.544 4.847 0 1 JJAF biogenic CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4208408 PZOVMRLIUGXAOX-LLZJGCNPSA-N 478.976 4.550 0 1 JJAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215904 UVLIZRVUMWCVPR-DFCKQENNSA-N 452.595 4.819 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@](CCc3cc[nH]n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 13863252 UZSLRBCLEVXZHS-WIOPSUGQSA-N 458.624 4.512 0 1 JJAF CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5cccc(F)c5)CC4)ncn3)cccc2s1 28702009 CBSJIXIPUARMRT-MRXNPFEDSA-N 492.580 4.859 0 1 JJAF O=C1NCCCC[C@H]1N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 28957691 KGEDVCKERSARMZ-GOSISDBHSA-N 461.798 4.506 0 1 JJAF Cc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1 29127056 GJUZQKZLTLBGPR-UHFFFAOYSA-N 452.543 4.835 0 1 JJAF Cc1cccc(C)c1N1CCN(c2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)CC1 29549476 NEIZOKBCYFXBKJ-UHFFFAOYSA-N 451.521 4.688 0 1 JJAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3cccc(C(F)(F)F)c3)CC1=O)C2 36126702 MMYOYIKJFUXCPY-SANMLTNESA-N 487.610 4.791 0 1 JJAF Cc1nc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)nc(C)c1C 40406651 ATTPTERJORBYCK-HNNXBMFYSA-N 457.191 4.705 0 1 JJAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1ncc(-c2cccnc2)[nH]1 40872877 HAXKFZIHPSXYLR-UHFFFAOYSA-N 481.604 4.523 0 1 JJAF CN(C)C(=N)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)Nc2ccc(Cl)cn2)cc1 40899932 GTXSWCSRMACLIY-UHFFFAOYSA-N 456.333 4.780 0 1 JJAF CCC[C@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1 45188029 ORYOIZWEGXWEJL-RDPSFJRHSA-N 461.610 4.604 0 1 JJAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn23)cc1 49089285 YLZMRFLWQLYPJH-GOTSBHOMSA-N 492.558 4.863 0 1 JJAF CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1C 58538422 LXGOBFZKOTZTKI-UHFFFAOYSA-N 474.649 4.824 0 1 JJAF CCn1cc(-c2nnc3sc(-c4cccc(Cl)c4Cl)nn23)c(=O)c2ccc(C)nc21 72183014 FSPAVYNTAQFBPU-UHFFFAOYSA-N 457.346 4.865 0 1 JJAF CC(C)C[C@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)NCC(=O)NC(C)(C)C 82061448 FKJSDTTUTXYWIP-NRFANRHFSA-N 491.554 4.548 0 1 JJAF COc1ccc(CNc2nc(NCCc3cccc(OC)c3)nc3cc(OC)c(OC)cc23)cc1 82126323 KCWKHYJOEAMKGQ-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF O=C1CCCN1CCCn1c(C2CCCCC2)nc2c(NCCc3ccccc3F)ncnc21 82180798 AGQXHHFVFHRSLS-UHFFFAOYSA-N 464.589 4.680 0 1 JJAF Fc1ccccc1CCNc1ncnc2c1nc(CCc1ccccc1)n2CCN1CCCCC1 82180895 FFNLKPJFWOGUTH-UHFFFAOYSA-N 472.612 4.891 0 1 JJAF O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2 101177417 KJFZULZFKVDUOW-NRFANRHFSA-N 486.615 4.804 0 1 JJAF COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@@H](O2)c2c(c4ccccc4oc2=O)O3)cc1 102834610 VPTKUWKFOTWBTN-VPUSJEBWSA-N 458.466 4.726 0 1 JJAF CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1 103172701 IQJZJDRGTMGVIU-UHFFFAOYSA-N 486.413 4.541 0 1 JJAF Fc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5s4)CC3)o2)cc1 103189044 MDMBMFZWFJLBIV-UHFFFAOYSA-N 455.584 4.790 0 1 JJAF COc1ccc(CO/C(O)=C2\C(C)=Nc3nnnn3[C@@H]2c2cc(Cl)ccc2OC(F)F)cc1 103532465 LFLUNHRVOLDXTJ-SELCWUDQSA-N 477.855 4.618 0 1 JJAF COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1 117511910 GUDQJFKBBOAOIC-HNNXBMFYSA-N 484.478 4.919 0 1 JJAF O=C(O)c1ccc(NC(=O)c2nc3ccccc3nc2Oc2ccc(OCC(F)(F)F)cc2)cn1 143171815 OHRCAHRFJKUSGB-UHFFFAOYSA-N 484.390 4.709 0 1 JJAF COc1ccccc1[C@H]1c2c(c(O)n(-c3ccc(C(=O)O)cc3)c2O)ON1c1ccc(C)cc1 169728035 IYSFEPNLPCPOOS-QFIPXVFZSA-N 458.470 4.807 0 1 JJAF CCCc1cc2c(n1Cc1ccco1)[C@H](C)[C@H]1CN(C(=O)c3ccccc3)[C@@](C)(C(=O)OC)[C@H]21 195381280 WFXBEVMUNKOKLH-FFDYRVLMSA-N 460.574 4.987 0 1 JJAF CN(C)CCc1ccc(OCC2=C[C@]34CC[C@H]5[C@]67CCC[C@@]5(C)C=N[C@H]6[C@@]3(O)C[C@H]2C[C@@H]74)cc1 238761340 UKUFQEHTYPWMEE-NJBGYCDJSA-N 460.662 4.906 0 1 JJAF O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(Cl)c1 299836979 NZSZQHHTXGSVGH-LJQANCHMSA-N 450.366 4.792 0 1 JJAF C[S@](=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](N)CC1 473215413 LMMMURGEOQJINQ-HXMUGFDJSA-N 464.418 4.755 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2c1 587076034 OIKYNAAUOCBMBW-UHFFFAOYSA-N 485.356 4.918 0 1 JJAF N=c1[nH]cc2nc(Cc3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)nc-2[nH]1 587243287 ASQDDIOWDWEEDC-UHFFFAOYSA-N 462.513 4.669 0 1 JJAF CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587322013 FTLNDQOXZCVILQ-NFBKMPQASA-N 468.278 4.525 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(CCCc3nc(-c4cccnc4)ncc32)[C@H]1c1ccc(F)cc1 587337887 MVKZODFEHWRPQA-RPLLCQBOSA-N 453.473 4.974 0 1 JJAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3 587518793 PVDMNVAKGSUHLV-FIPFOOKPSA-N 477.557 4.634 0 1 JJAF COc1ccc(Br)cc1[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540964 SDTDFIVALVNUDK-URXFXBBRSA-N 499.313 4.885 0 1 JJAF CC1(C)CC(=O)C([C@@H](c2ccccc2)c2cc3c(O)nc(O)nc3nc2-c2ccccc2)C(=O)C1 587561332 GPPQKVXBCFKKFI-QFIPXVFZSA-N 467.525 4.809 0 1 JJAF CC(C)(C)OC(=O)NC[C@]1(CCCCC2OCCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567991 AZAJJPXDTKSUGV-CUNXSJBXSA-N 499.560 4.551 0 1 JJAF Cc1cc2nc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cn2cc1Br 587656252 DITULBGUTJFILN-UHFFFAOYSA-N 477.293 4.610 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(Br)c[nH]3)c(=O)c3ccccc23)cc1OCC 587668395 LONBLJVGJCEXKF-UHFFFAOYSA-N 482.334 4.640 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1 587703483 QONJQKOFGHZZFQ-ZDUSSCGKSA-N 451.767 4.907 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](N=O)C(=O)Nc2cccnc2)N1 587740033 CKCLCMRRPRQBQS-ZQQNNKCXSA-N 483.341 4.535 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)OC(C)(C)C)/C2=C\N(C)C)N1 587766581 GVMBZVNFSJTXTJ-UZPIQMEESA-N 468.411 4.752 0 1 JJAF CCC[C@H](CC1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782081 PNVMJTJSQQMWBK-LJQANCHMSA-N 469.607 4.572 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cc(C)ccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587792113 AIPSZAMWYAOYCE-CMJOXMDJSA-N 462.359 4.505 0 1 JJAF CN(c1ccc(C(C)(C)O)cn1)C1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1 653816959 FYWWVWIQNBFAMB-UHFFFAOYSA-N 467.617 4.948 0 1 JJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962952725 IMUTUWQYZLQZIG-HJPURHCSSA-N 454.533 4.972 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(C)c(C)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963140092 JBYVKOJIHUNOSR-UQBPGWFLSA-N 488.606 4.593 0 1 JJAF CN1CCCc2cc(C=O)cc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)c21 963447436 KFGSYCIEPDAMIX-LBNVMWSVSA-N 493.563 4.604 0 1 JJAF C[C@@]1(c2ccc(N3CCOC3=O)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963447660 LYZZHNRGQMEQRA-PWUYWRBVSA-N 495.535 4.540 0 1 JJAF COc1ccc([C@@]2(c3oc4ccccc4c3N)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1OC 963614569 XKFWALTWIOTOBQ-DEXQXJORSA-N 474.557 4.876 0 1 JJAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccccc3Cl)nn1)CC2 1772585618 DBNLIJFLJXRTTO-VQIMIIECSA-N 481.980 4.947 0 1 JJAF CC[C@@H](C)[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)N(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 1772588744 LCLHBDINCDRKLI-CLOONOSVSA-N 492.597 4.774 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2)cc1 1857605690 FFFGUFXKZBZBQV-XPWALMASSA-N 475.632 4.576 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@@H](c1ccoc1)[C@](O)(CCN(C)C)c1ccccn1 1857646768 OUPMEZRPQBDLCV-NOZRDPDXSA-N 496.405 4.965 0 1 JJAF CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)[C@@H](C(=O)NCCc1ccccc1)N2 1857745365 XNSGGLSXRWTRJE-QFIPXVFZSA-N 468.026 4.749 0 1 JJAF CC(=O)O[C@@H]1c2cc3c(nc2[C@]2(C)OC(=O)C[C@@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 2356394725 HGFHCUWWDIJQON-DWSAMRKMSA-N 491.540 4.731 0 1 JJAF COc1c(-c2cc(CC=C(C)C)c(O)c(CC=C(C)CO)c2)oc2cc(O)cc(O)c2c1=O 2356507707 DYGOJNXBKFEBBQ-UHFFFAOYSA-N 452.503 4.575 0 1 JJAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356759343 GYCZCCHABRSISQ-WXFUMESZSA-N 450.627 4.639 0 1 JJAF C[C@]1(C(=O)NCCc2c[nH]c3ccccc23)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1 8022299 GARAYVIASXFONQ-SETSBSEESA-N 463.581 4.909 0 3 JJAF Cc1ccc(S(=O)(=O)Nc2ccccc2C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 95570905 PAZBDIPBPIXOAR-UHFFFAOYSA-N 461.580 4.563 0 3 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042044 MFHMETPSWSBOFC-COROXYKFSA-N 483.612 4.931 0 1 JJAF CC[C@@]1(C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=S)COC2(CCCCC2)O1 5542005 RVSIVWOTBGDMFE-IPEONRORSA-N 482.646 4.988 0 1 JJAF O=C(N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1Cl 13443089 SMLOQBZGASIRLU-QHCPKHFHSA-N 473.916 4.566 0 1 JJAF CC[C@H](c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)oc2ccccc2c1=O 13743231 UAAYYKMYQJYAMU-MAUKXSAKSA-N 466.534 4.892 0 1 JJAF CCCc1c(COc2ccc(C(=O)c3ccc(-c4nnn[nH]4)cc3)cc2)ccc(C(C)=O)c1O 13824174 MDWNGIJXBJEYCP-UHFFFAOYSA-N 456.502 4.537 0 1 JJAF CC(C)Nc1nccc(N(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)n1 40566152 PBLCEGMDXLTZBD-UHFFFAOYSA-N 486.592 4.931 0 1 JJAF CC1(C)CCn2c3c(c4cccc1c42)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 40845313 YXBCUIGNBPETEM-NZQKUGFNSA-N 482.624 4.727 0 1 JJAF CN1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1 59125343 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478.677 4.595 0 1 JJAF in-vivo CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1OC)N=C(C)/C(=C(/O)OCC)[C@@H]2c1cccnc1 299882550 PYLQUCKLCGFMFY-GAYZUDGWSA-N 490.556 4.644 0 1 JJAF C[C@H]1[C@H](NC(=O)c2cnc(N3CCCCC3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 299885241 VCYGBLVLCCDEMO-LVOPCWDJSA-N 463.582 4.843 0 1 JJAF COc1ccc(-c2nc3ccnc(Cl)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947723 CCEAUNVFXKFXQH-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF COc1ccc(-c2nc3ccc(Cl)nc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948227 LLJLDCOEMQOJMT-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(Br)ncc3[nH]2)ccc1Cl 586962867 BQYGMTSUFRSKEI-UHFFFAOYSA-N 477.775 4.505 0 1 JJAF FC(F)(F)Oc1cc(Br)cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12 586967489 ZQBDXUUZRVBPSS-UHFFFAOYSA-N 472.246 4.961 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1C=O 586968068 LERDYQNYOJMEKU-UHFFFAOYSA-N 467.982 4.576 0 1 JJAF O=C1C[C@H](Cc2nc3ccc(F)c(Br)c3[nH]2)c2c(Br)cccc2O1 587004298 SPZJVVZVMNVGDQ-QMMMGPOBSA-N 454.093 4.862 0 1 JJAF Cc1ccc(S(=O)(=O)N2C[C@H]3c4nc5cccc6c5c(c4[C@@H]3C2)-c2ccccc2C6=O)cc1 587209844 UYTSXISURRRKAL-NHCUHLMSSA-N 452.535 4.640 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc3ccccc3C1=O)O2 587410591 YOIRFUXVCKBNKZ-WQHXYCOISA-N 455.510 4.893 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544783 NYBDFJDNHCOQJP-YKSBVNFPSA-N 487.291 4.688 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC[C@@H](N1C(=O)c3ccccc3C1=O)C2 587580259 BHULSGOYPRECDH-BZJPVZJDSA-N 469.493 4.722 0 1 JJAF CCc1cccc2c([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn(CC(=O)O)c12 587580734 ZEYIEXVPZXUWOJ-KCWPFWIISA-N 457.482 4.871 0 1 JJAF COc1ccc2[nH]c(C)c(CC[C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)c2c1 587588304 SJBZAKHVRPYEOK-YWEHKCAJSA-N 471.509 4.904 0 1 JJAF C=C1C=C(n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)n2ncc(-c3ccccc3)c2N1 587869892 QOFUZJWZHKBXQA-UHFFFAOYSA-N 450.424 4.939 0 1 JJAF COc1cccc([C@H](C)Cc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1 587930016 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CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cc(OC)cc(OC)c2)c1 4052977 BBWWBUIINKDTMK-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF O=C(O)Cc1cccc(OCC[C@@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)c1 12358441 MBDFAHJHFPIDJD-QHCPKHFHSA-N 451.906 4.730 0 1 JJAF COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccccc2)c2ccc(OC)cc2)cc1 13737898 WARULQPHNNRCJG-QFIPXVFZSA-N 475.585 4.809 0 1 JJAF CC[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 29045942 JOSPPBBPKVWYPI-QGZVFWFLSA-N 455.546 4.687 0 1 JJAF COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)c2c(c4ccccc4oc2=O)O3)cc1 36379180 VPTKUWKFOTWBTN-BDYUSTAISA-N 458.466 4.726 0 1 JJAF C[C@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2CC[C@@H]1CCCN1C)c1ccccc1 82187868 IJYOTELYGJDHPL-KNQAVFIVSA-N 456.594 4.899 0 1 JJAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(CC(C)C)cc3)cs2)CC1 82193132 PCFGZKIDYXWTGF-QHCPKHFHSA-N 484.666 4.715 0 1 JJAF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F 82217165 ZMSVSTUKLMYGFW-HRAATJIYSA-N 462.525 4.932 0 1 JJAF CC(=O)CN1[C@@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299404 MSOLGELMDCJXDT-NHCUHLMSSA-N 477.572 4.634 0 1 JJAF COC(=O)c1ccc(O)c(-c2cccc(-c3cc(Nc4cccc(OC)c4)c4c(n3)CCNC4=O)c2)c1 116989623 GDLQUSDYOPWASC-UHFFFAOYSA-N 495.535 4.946 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1cc(F)cc2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 144104880 HBHZTAVGSPPNPR-XUZZJYLKSA-N 459.517 4.817 0 1 JJAF CCC[C@@H](Nc1ccc(-n2cc(C(C)(C)C)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 145429990 MNXYURVTSFMFCH-JOCHJYFZSA-N 463.582 4.723 0 1 JJAF C=Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccnc4Cl)ccc2CC3)cc1 150129382 LVYPMCYSWOENEX-UHFFFAOYSA-N 469.932 4.681 0 1 JJAF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(F)c(F)c1 169337433 HFGQOLFKGWLQFG-UXBLZVDNSA-N 483.467 4.882 0 1 JJAF Cc1nn(Cc2ccc(NC(=O)c3oc4c(F)cccc4c3C)cc2F)c(C)c1CC(=O)O 169703212 FMUHVIMEGYXSAY-UHFFFAOYSA-N 453.445 4.760 0 1 JJAF COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 199819837 PIOVDHZNDKMBCX-UHFFFAOYSA-N 494.546 4.906 0 1 JJAF CCOC(=O)N1C[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1 200603697 BTIWHXHFOSRWAP-GMAHTHKFSA-N 478.545 4.603 0 1 JJAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCCN(C)CC4)CC3)cc12 261087151 CVANMTGFEANGLW-MXVIHJGJSA-N 457.688 4.590 0 1 JJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 261145791 NUUCRVJEHQBAKP-JWGJLQRZSA-N 491.669 4.860 0 1 JJAF COc1ccc(CCC(=O)N[C@H](CN2CC[C@@](C)(c3cccc(O)c3)[C@H](C)C2)C(C)C)cc1 299809729 QEDDIZFDHGNGLK-RSYZWFLXSA-N 452.639 4.774 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3ccccc3F)c(-c3ccccc3)c1=O)C2 299856184 INNXTRNVCBZPHW-LJQANCHMSA-N 484.527 4.985 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587072993 BNZFYAQJURXBTL-QHCPKHFHSA-N 491.997 4.932 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c(Cl)cc12 587078298 NPJQEAPXVHKDSF-CYBMUJFWSA-N 489.981 4.666 0 1 JJAF FC(F)(F)c1cc(-c2ccccc2)nc2c(Br)c(-c3nc4cnncc4[nH]3)nn12 587120922 JHSHQCQJNVVHRE-UHFFFAOYSA-N 460.217 4.511 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(C(F)(F)F)c5[nH]4)nc3n2)cn1 587128470 NSIQARZUCATFOU-UHFFFAOYSA-N 476.413 4.626 0 1 JJAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587193662 CZIINABALCLNMC-LBPRGKRZSA-N 465.314 4.862 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1 587232433 ULKSPYFFLBHTQO-UHFFFAOYSA-N 499.637 4.558 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329828 MDXRULWELNEURF-NFBKMPQASA-N 462.445 4.802 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc3ccc(O)cc3C1=O)O2 587409348 ROIIWKJNDDTRBW-GDRRSRKRSA-N 471.509 4.599 0 1 JJAF COc1ccc(OC)c(Nc2nc(C)c([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)s2)c1 587450203 HYYZBVQJOHTSPN-VOIUYBSRSA-N 452.532 4.884 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)cc1OC(C)=O 587539378 IDPNGHKZRMYABJ-REWPJTCUSA-N 485.286 4.792 0 1 JJAF COc1ccc(C2(c3ccc(OC)cc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)c1 587599484 GBAONIOCDYNQGK-RUZDIDTESA-N 486.476 4.726 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587732190 IGPZBKIDVHNMSA-FATZIPQQSA-N 492.385 4.957 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3[nH]nc(I)c23)N1 587736107 YVHSNZKUVVWRQI-VPTHRUTESA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=CN(C)C(Br)=C2F 587740507 XPNSONGLGCAMKT-NZFNHWASSA-N 454.540 4.877 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(OCCN)cc2)N1 587751765 ZAWZLYGSOJWGRD-GYCJOSAFSA-N 455.371 4.752 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)N1 587759568 GMWLCQACDMNJGL-BZQUYTCOSA-N 479.349 4.662 0 1 JJAF COc1ccc(CCCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c(OC)c1 587928765 KKNNNHAYWLUJOA-UHFFFAOYSA-N 481.574 4.565 0 1 JJAF COc1ccc(-c2cc(C(=O)N[C@@H](COC(=O)C(C)(C)C)Cc3ccccc3)co2)cc1OC 621431184 ZYRKYARFCUHSGC-OAQYLSRUSA-N 465.546 4.894 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(C[C@@H](c3ccccc3)Oc3ccccc32)N1 962630255 HQJZHJRFLZHCER-ODGPQVTHSA-N 455.432 4.952 0 1 JJAF Cc1cccc([C@@]2(c3cccc(CN4CCCC4)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1C 962765767 NIDOZTQAMZOYKA-LITSAYRRSA-N 458.577 4.929 0 1 JJAF CCn1ncc(Cl)c1[C@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023253 SNCJGFLFPDILFJ-DENIHFKCSA-N 483.355 4.932 0 1 JJAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772582179 SVPPSJNIPGZMHE-VQTJNVASSA-N 454.439 4.637 0 1 JJAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(Cl)c(Cl)c1 1857554893 PHCHTGPZCGPUKF-UHFFFAOYSA-N 482.371 4.818 0 1 JJAF Cc1c(NC(=O)c2noc3c2C[C@@H]2[C@H](c4ccccc4-3)C2(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1857582522 HLCSTHDAGBKQKD-MOPGFXCFSA-N 495.366 4.835 0 1 JJAF CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21 1911578927 AUCYBCJRRYAJGN-DEOSSOPVSA-N 468.557 4.565 0 1 JJAF CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCO[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CO 2356334672 LJSMEPMKRGALRR-UPVQGACJSA-N 480.598 4.750 0 1 JJAF COC(=O)[C@@H]1C[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OC(C)(C)C 2356838728 MCOZEQPOSVZPID-UUOWRZLLSA-N 494.588 4.714 0 1 JJAF CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(OC)c(OC)c2)N1S(=O)(=O)c1ccc(C)cc1 61947040 PKXRJVAZWZYRTO-DVECYGJZSA-N 473.591 4.718 0 3 JJAF COC(=O)[C@H]1C[C@]2([C@H](/C=C(\C)CCC=C(C)C)S(=O)(=O)c3ccccc3)c3ccccc3N[C@H]2N1 205718052 WZEFMXORAOUNFD-FHEMPSGNSA-N 494.657 4.746 0 3 JJAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 2487632 GSFYSLRGUQSHRO-HYBUGGRVSA-N 498.595 4.516 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4151878 DQVGEUDTZIPWGE-GHKAFPQUSA-N 471.601 4.910 0 1 JJAF COc1cccc(OC)c1-c1ccc(C[C@@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1 26285041 LPTLKRBMBJHFHY-HSZRJFAPSA-N 473.569 4.995 0 1 JJAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 27519302 GCGIDZQFZLNYTE-WKHIBZQZSA-N 491.591 4.968 0 1 JJAF CN(C)[C@H]1CN[C@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1 28461429 MSYRPIBBKMBIGF-VWNXMTODSA-N 473.617 4.915 0 1 JJAF Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)c4n[nH]c(N)c34)cc2)c1 28604310 ZWLPFMJOMZEBOD-UHFFFAOYSA-N 469.593 4.512 0 1 JJAF CCCCCCC(=O)N(CC(=O)O)C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1 29044531 ADUKDCKEBZPEDT-ATIYNZHBSA-N 468.619 4.827 0 1 JJAF COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1 49109322 YNLYAYGRKYOTBJ-LJQANCHMSA-N 453.542 4.830 0 1 JJAF COc1ccc(C(=O)OCCCCCCCOC(=O)c2ccc(OC)c(OC)c2)cc1OC 49803809 ZHJRQBKJUUKTTF-UHFFFAOYSA-N 460.523 4.685 0 1 JJAF CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1 73197615 ZETWLEAFCSFIFI-VIFPVBQESA-N 486.413 4.539 0 1 JJAF C=CC1=C(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)[C@H](c2ccc(OC)cc2)OC1 73240353 KIQFXRZDMJQXRK-QHCPKHFHSA-N 459.373 4.905 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3ccccc3C)s2)cc1 82177411 OINUFETXCLXJOW-UHFFFAOYSA-N 485.613 4.920 0 1 JJAF CCC(=O)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95867472 XDANQGKQJDFUGD-DEOSSOPVSA-N 496.051 4.660 0 1 JJAF Cc1nc(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 96172501 CWHTWUJJMIBOFY-OAQYLSRUSA-N 490.633 4.654 0 1 JJAF CC[C@@H](Nc1c(Nc2ccc(-c3ccccc3)c(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1 101278178 QBIWDFKNXJRTFF-HXUWFJFHSA-N 469.541 4.664 0 1 JJAF O=C1c2ccccc2C(=O)N1CN1C(=O)N(c2ccccc2)C(=O)C1(c1ccccc1)c1ccccc1 103167123 PBOFDFWOAFVEGF-UHFFFAOYSA-N 487.515 4.653 0 1 JJAF Cc1cccc(N2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccncc3)CC2)c1C 103176534 IKHVMUIGSKTJEJ-VAWYXSNFSA-N 463.585 4.913 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)ncnc12 114399161 VSIZGIFPGSTFOV-UHFFFAOYSA-N 466.328 4.900 0 1 JJAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1cccc(Cl)n1 118398455 MMLKBUJDYTXDII-GOSISDBHSA-N 454.868 4.650 0 1 JJAF COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)cc1 141724419 NDFDOYLGSZTSSB-UHFFFAOYSA-N 477.538 4.961 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1c(F)ccc2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 144081168 MIPHDOPVLVCTFG-LEWJYISDSA-N 459.517 4.817 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H]3C=C[C@H](CCC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169314581 QAMZVCDYTWQOKZ-MLQYXZLOSA-N 495.583 4.541 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)s1 169695819 BZCSSUZSKULUBX-IZZNHLLZSA-N 491.609 4.983 0 1 JJAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696139 OTFZAARQPOJRMX-GOTSBHOMSA-N 462.571 4.763 0 1 JJAF COc1ccccc1[C@H]1[C@H](C(=O)c2cccnc2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696265 XPQHKSKFYZWFPG-RPWUZVMVSA-N 468.534 4.975 0 1 JJAF CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O 205288022 SMVTZKRCEVFVRJ-UHFFFAOYSA-N 469.969 4.530 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)[C@](C)(CO)[C@H]2CC4)O1 257414579 FGFZDTLKZFGANR-OFWCSDLBSA-N 474.682 4.567 0 1 JJAF endogenous,in-man O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1 299821918 CLKNROZINQMWHM-IBGZPJMESA-N 450.366 4.792 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccc(O)cc2)CC1 299862055 JCIZQGGVQLJNSL-UHFFFAOYSA-N 463.622 4.583 0 1 JJAF CCCC1(c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)CCC1 586877783 PETPDBKMQTXIPX-UHFFFAOYSA-N 459.638 4.827 0 1 JJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)c1 586921996 JSIGLBJHVAEKEY-UHFFFAOYSA-N 467.522 4.617 0 1 JJAF COc1cc(-c2nc3cc(C)cnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994759 BFVHYXDXRDBAMC-UHFFFAOYSA-N 467.323 4.722 0 1 JJAF Cc1nn(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1I 586994987 CKAPPLRLXHIHMT-UHFFFAOYSA-N 465.294 4.912 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(F)c2[nH]1)OCc1ccccc1 587205062 WVUPOXSYRUNRFS-NRFANRHFSA-N 465.456 4.942 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 587324258 PZRAMQZUPCNIPX-KNQAVFIVSA-N 457.251 4.633 0 1 JJAF COc1ccc(Cn2c(Br)ccc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587416858 FXZNOVFZDVYSJK-UZUQRXQVSA-N 454.320 4.805 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542155 XJDITWYNDRWENS-KVGGTASHSA-N 483.314 4.821 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556858 KMXSHJDLYFXRCJ-UUOWRZLLSA-N 476.378 4.759 0 1 JJAF C[C@@]1(c2cccc(OCc3cc(C(=O)O)no3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586672 LGEDGDMCGRTFBK-NVQXNPDNSA-N 473.437 4.534 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587678403 JYMLCENLFNWXDU-YBTHPKLGSA-N 499.174 4.526 0 1 JJAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(Cl)cc21 587728702 FZUYBPQRCJKYLW-CWKPULSASA-N 483.740 4.967 0 1 JJAF C[C@H]1Cc2c(ncnc2Oc2ccc3ccn(C(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3c2)CN1 653835836 DGXSRGYPTXLONO-ZDUSSCGKSA-N 498.465 4.920 0 1 JJAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962623317 CSIZMJHPYZDUJD-ZTOMLWHTSA-N 469.585 4.566 0 1 JJAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)c1ccsc1CCN2Cc1ccco1 962704110 IMVOYGNIVRNIEU-NTKDMRAZSA-N 460.596 4.557 0 1 JJAF CN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C2=C1CCC[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962896259 BCOWGVBHEOJYQE-JBUDQFAYSA-N 490.362 4.761 0 1 JJAF COc1cccc([C@@]2(CCC3OCCCO3)NCCc3c(Cl)cc(Cl)cc32)c1OC 963114467 TXQUCAKCEKUYRZ-HSZRJFAPSA-N 452.378 4.943 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCC2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963161703 UUNUYOPRXNCXCR-LJAQVGFWSA-N 488.584 4.582 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cc(Br)c3c(c2)OCCO3)N1 963181661 QYESZBWLJKLKAI-WBMJQRKESA-N 492.675 4.581 0 1 JJAF COc1ccc2cc([C@H]3c4c(C)cccc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)c(O)nc2c1 963841306 KZSQGWXMUOKRHG-KOSHJBKYSA-N 478.545 4.983 0 1 JJAF Oc1nc(N2CC[C@@H]3CCCC[C@@H]3C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772623865 BSLVBLKTKZAEOS-RCCFBDPRSA-N 464.639 4.639 0 1 JJAF C[C@H](NC(=O)c1cnco1)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772636074 LMRCYIMJZJTHRF-HTAPYJJXSA-N 467.516 4.758 0 1 JJAF COc1cc(CC[C@H](C[C@H](CCC[C@@H](C)O)OC(C)=O)OC(=O)C2CCCCC2)ccc1O 2356447863 HSAMKYDQLKKUSH-YFXJRYMSSA-N 464.599 4.698 0 1 JJAF CC1(C)CC[C@]2(C=C3C=C[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC2)C1 2356628284 NVEFZOPUSFIEIO-DPZWASPPSA-N 458.683 4.615 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 770936 UTXFJHSFSMNNIU-RPLLCQBOSA-N 474.557 4.553 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCCCC1)O2 776735 OYQRIOPZVCEORV-UKILVPOCSA-N 464.606 4.763 0 1 JJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccccc2OC)[C@H]1c1cn(C)c2ccccc12 9560844 GHOBLDWAOBUECW-KAYWLYCHSA-N 483.568 4.753 0 1 JJAF COc1c(-c2ccc(O)c3c2C[C@@H]2C(C)(C)CC=C[C@]2(C)O3)oc2cc(O)cc(O)c2c1=O 14825074 NOXOLBDOTGSZPB-BCHFMIIMSA-N 450.487 4.881 0 1 JJAF biogenic,in-vitro Cc1ccccc1NC(=O)Nc1ccc(-c2ncn(Cc3ccc(CCC(=O)O)cc3)n2)cc1 14963376 YZGZXEVXJMDQLK-UHFFFAOYSA-N 455.518 4.963 0 1 JJAF O=C(NCCOc1ccccc1)[C@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2c3ccccc3C[C@H]12 15952414 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DHKAZVAQQFUSEE-GOTSBHOMSA-N 472.077 4.622 0 1 JJAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccc(F)cc1)c1ccccc1F)C2 40567521 ABBSHDFWMRFGOC-AREMUKBSSA-N 483.467 4.623 0 1 JJAF CN1CCCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)cc2)CC1 45193693 CDDXJJMVPARNKJ-UHFFFAOYSA-N 486.641 4.840 0 1 JJAF Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(C)c1C 59648402 NCSFMOQPIRSCAX-NRFANRHFSA-N 474.557 4.767 0 1 JJAF COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1N(CC1CC1)C(=O)/C=C/CN(C)C 73161576 VNIICVCBGDTYHE-JXMROGBWSA-N 484.604 4.804 0 1 JJAF CCCCOCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82075534 MNGCFKVCNBPCCY-JOCHJYFZSA-N 480.634 4.551 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3ccc(F)cc3)s2)cc1 82164503 DSBSHOLPVJEIHD-UHFFFAOYSA-N 489.576 4.750 0 1 JJAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCOCC4)nc3-c3ccccc3F)s2)c1 82175663 RAYFQGPFJOSLJG-UHFFFAOYSA-N 478.549 4.927 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(F)c1 95582760 OAUZGYZHBGNCGR-UHFFFAOYSA-N 497.455 4.746 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)Nc2ccccc2)CC1 95666648 LNDJSFAOVFHJKP-VWLOTQADSA-N 488.632 4.512 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(C)c5)CCCCN4[C@H]3CO)cc2)cc1 95873326 HUHKKUKPYJACGP-ULNSLHSMSA-N 490.669 4.584 0 1 JJAF COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OC(=O)c2ccc(C)cc2)c1 96915032 LHMBZIHAUXMNLQ-UHFFFAOYSA-N 453.494 4.913 0 1 JJAF COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 96938635 QEAOBOOPSYQPRV-YRNVUSSQSA-N 469.900 4.739 0 1 JJAF Cc1ccc(N2C(=O)[C@@H]3ON=C(c4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)[C@H]3C2=O)cc1 101816101 NTCROGDDSJRSGV-RCZVLFRGSA-N 482.927 4.794 0 1 JJAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@@](C)(C(F)F)Oc4cc(Cl)ccc43)cccc21 143453608 DZXQXVMNKBRKOR-VFNWGFHPSA-N 450.873 4.669 0 1 JJAF CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1 147446711 FNAVMDBQISQDTL-UHFFFAOYSA-N 457.617 4.604 0 1 JJAF O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168435673 DKJNQTCOEFTWHM-GMQQQROESA-N 499.080 4.709 0 1 JJAF CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)C[C@H](C2CCN(Cc4ccccc4)CC2)O3)CC1 169335990 VYSGCRDWVFIYTA-MUUNZHRXSA-N 480.674 4.731 0 1 JJAF CCOC(=O)[C@@](C)(Cc1ccc(S(C)(=O)=O)cc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 169344388 VDNHQORIQOKFQK-VWLOTQADSA-N 498.004 4.517 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1N1CCOCC1 169696197 IYWNJXHUNVRFQZ-LOSJGSFVSA-N 488.609 4.750 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc2ncccc2c1 210652595 DRKKXYDBFXIJMZ-UHFFFAOYSA-N 456.590 4.758 0 1 JJAF Cc1ccc2[nH]c(C)c(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1 221755002 HHNCMQZUIMRCRF-UHFFFAOYSA-N 466.545 4.918 0 1 JJAF CC1(C)OC(=O)C=C[C@]23O[C@H]2C2=C(CC[C@@H]13)[C@]1(C)CC[C@H]([C@@H]3C[C@@H]4C[C@H]3OC(=O)[C@]4(C)O)[C@@]1(C)CC2 238786672 SBRLRJGZXVYGAD-QFYHFSLRSA-N 496.644 4.641 0 1 JJAF COc1cccc([C@H]2NC(=O)CC=C[C@H](C)[C@H](c3cccc(OC)c3)NC(=O)CC=C[C@@H]2C)c1 254010422 DMHWWIFBXKPQHS-LNYGVPGBSA-N 462.590 4.897 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299885607 VSOZMXRTXSLCOB-YZXAJQSBSA-N 496.966 4.689 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587147926 VAYXXRWTZPKACM-UHFFFAOYSA-N 454.479 4.536 0 1 JJAF Fc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cc1F 587179591 YNSWVRQKPXNAJK-UHFFFAOYSA-N 482.009 4.717 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(Br)ncc2[nH]1 587219793 OVWDGKOJKUTUOV-HNNXBMFYSA-N 489.370 4.810 0 1 JJAF Nc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O 587330929 CITLSWZLDNSOQY-YWEHKCAJSA-N 451.453 4.961 0 1 JJAF C[C@]1(CC(=O)Nc2ccc(I)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506235 ONMKULDIXQWKTF-JOCHJYFZSA-N 475.326 4.923 0 1 JJAF CC(=O)N[C@H](Cc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587510543 LFSOVXVSLFXULY-VIZCGCQYSA-N 483.564 4.606 0 1 JJAF O=C(O)c1ccoc1COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587617408 PDWCEYDXTQTOOJ-WIOPSUGQSA-N 458.422 4.965 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccncc3N)c(=O)c3ccccc23)c(O)c1 587660452 GORXFNKKWPOOLY-UHFFFAOYSA-N 485.588 4.841 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccccc3C)c(=O)c3ccccc23)c(O)c1 587666236 BYFCXLXAIUREDK-UHFFFAOYSA-N 456.546 4.676 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(I)c2)N1 587740564 YKMWTMIAKZZVKX-QGHHPUGFSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2N)(c2ccccc2C(=O)O)N1 587746982 KDBVLTQOEHQITA-ZLOXQWCVSA-N 455.327 4.695 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587760358 PJFMDQQZFWGUBJ-QKKBWIMNSA-N 479.394 4.590 0 1 JJAF C=CN1CCCC[C@H]([C@@]2(c3ccncc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587763943 AWCRJIQZLIOBLM-KFCXZAFISA-N 458.375 4.533 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587767918 SDBAVUMPDKTCSX-CMJOXMDJSA-N 461.375 4.603 0 1 JJAF COc1cccc([C@@H](C)Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1 587932862 WMSAHKOLTCLHBJ-NRFANRHFSA-N 497.643 4.917 0 1 JJAF CC(C)(O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 653818569 GZNFGWUTIGVDDU-UHFFFAOYSA-N 453.590 4.924 0 1 JJAF CCCCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963007258 CIYUQJRRPDTBQA-CJFMBICVSA-N 468.937 4.532 0 1 JJAF Cc1ccc2c(c1)[C@@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2CCC(C)C 963190092 WLXUBQHVRUMIRM-AUSIDOKSSA-N 480.914 4.902 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccnn2C2CCCC2)N1C(=O)c1ccccc1 963451702 WLCPVLMMECICKV-UKILVPOCSA-N 454.530 4.721 0 1 JJAF Cc1cccc2c1[C@@](Cc1nccn1C)(c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963914238 GASGJXNRCXIUIJ-SKCUWOTOSA-N 475.589 4.851 0 1 JJAF CCCNc1ncnc2cc(OCC3CCN(CCN=c4cc[nH]c5ccccc45)CC3)ccc12 1772582324 CRMCUZYNMKYDIB-UHFFFAOYSA-N 470.621 4.625 0 1 JJAF Cn1cc(-c2n[nH]c3cc(NC(=O)CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)cn1 1857546336 YAFQTJMQMIFLIX-UHFFFAOYSA-N 476.846 4.603 0 1 JJAF CCCc1nn(C)c2c(NCCc3ccc(OC)cc3)nc(-c3cc(OC)c(OC)c(OC)c3)nc12 1857607381 CPXYHKUNPUNUTL-UHFFFAOYSA-N 491.592 4.672 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCCC4)[nH]3)c(Cl)cn2)CC1 1857772761 LOOMOTLVLWTSAU-IYARVYRRSA-N 464.079 4.842 0 1 JJAF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C(=O)O 2356594160 KUYWDBVHKFAEJK-YCTVSJDHSA-N 462.671 4.641 0 1 JJAF CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=Cc1ccc(O)cc1 2356691449 JZZJEBOMWXWTEY-KAYWLYCHSA-N 490.508 4.845 0 1 JJAF Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1 36384194 VSOVIZYOTNJSRJ-UHFFFAOYSA-N 451.324 4.587 0 3 JJAF CCOC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 604041 SHYABCPNNDLAJJ-LEWJYISDSA-N 478.998 4.632 0 1 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)ccc1OC 4211615 NTUZXYPUERASTF-LADGPHEKSA-N 468.937 4.791 0 1 JJAF COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(OCc4ccccc4)nc32)c1 4238862 OOWBRLADWOCIJS-UHFFFAOYSA-N 456.527 4.551 0 1 JJAF COc1ccc([C@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 13446453 MIEABZLLQOLZQW-NRFANRHFSA-N 451.394 4.849 0 1 JJAF O=C(c1ccc(O)cc1)[C@@H]1c2cc(O)cc(O)c2[C@H](c2cc(O)cc(O)c2)[C@@H]1c1ccc(O)cc1 14920003 FQVHLQDBUOYEEX-ZWEKWIFMSA-N 470.477 4.816 0 1 JJAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1cccs1 15956248 DKYDPEFQDCZSGI-DNQXCXABSA-N 455.583 4.699 0 1 JJAF biogenic COc1ccc(CN2CCN(C(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)c(OC)c1OC 20597747 UOGDARVVBOBCTN-UHFFFAOYSA-N 491.613 4.676 0 1 JJAF CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(F)cc(O[C@@H]5CCOC5)c4)CC3)[C@@H]1C2 28708704 URWHAOALOBMNSF-ANJVHQHFSA-N 457.590 4.572 0 1 JJAF CC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O 45495630 LRPRUBMGKCLLID-DEOSSOPVSA-N 468.937 4.655 0 1 JJAF C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccccc2)c2ccncc12 59150524 WSZVNQBPFUINTO-QGZVFWFLSA-N 451.521 4.554 0 1 JJAF in-vivo Nc1scc(CN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 73222406 WGSAKPFHJLTQFG-UHFFFAOYSA-N 488.440 4.755 0 1 JJAF COc1ccc(C2=NN(C(=O)c3cncc(Br)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 84727388 BSIKLNZHFJASIP-JOCHJYFZSA-N 466.335 4.853 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873350 GPFODQBHIQYTPG-ZRRKCSAHSA-N 471.601 4.819 0 1 JJAF CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)[C@@H]1Cc2ccc(CNCC(C)(C)C)cc2C1 96174225 HWKAWRPUWYZHEF-RSXGOPAZSA-N 450.623 4.620 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3cccc(C(F)(F)F)c3)C2)n1C 101355890 MLHRKLZCJRKSHO-DYESRHJHSA-N 463.529 4.553 0 1 JJAF CCN(CC)C(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 116738209 VWTYNLODLZUBHL-MRXNPFEDSA-N 485.531 4.563 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(O[C@@H](C)CN4CCCCC4)c3)oc2c1 139384051 JRPQVTLHGNRQSE-RBUKOAKNSA-N 460.578 4.998 0 1 JJAF CNC(=O)c1ccc(Nc2nc(OC3CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1 146087078 MREUVJMGZBWWNC-UHFFFAOYSA-N 484.516 4.728 0 1 JJAF COc1cc(-c2nccs2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 215518497 RPFMYGBRBXJACE-UHFFFAOYSA-N 475.555 4.625 0 1 JJAF O=C(C[C@H]1CC=CCCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 253782782 UKJMKJLWGIJYMN-ISKFKSNPSA-N 483.008 4.884 0 1 JJAF Cc1cc(N2C(=O)c3c(c(CF)nn3C3CC3)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261180699 WAXXYIQBXWBHKY-HXUWFJFHSA-N 450.905 4.750 0 1 JJAF Cc1ccc2c3c(cc(-c4ccc(Br)c(S(N)(=O)=O)c4)nc13)-c1ccccc1C2=O 587102932 SNGAJPWLDLDSDQ-UHFFFAOYSA-N 479.355 4.832 0 1 JJAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587337139 LPTBRQWJHXMOCM-ZVUIFXONSA-N 499.535 4.592 0 1 JJAF O=C1c2cccc(O)c2C2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)cccc21 587352644 LMZZBIVOMBRPJJ-QHCPKHFHSA-N 468.436 4.790 0 1 JJAF C[C@]1(CS(=O)(=O)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360905 QXEDYRJHYUVZTJ-JTHBVZDNSA-N 460.910 4.776 0 1 JJAF CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362566 HKTXQTGZNRRJGY-VWLOTQADSA-N 485.496 4.851 0 1 JJAF COC(=O)c1ccccc1OCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587443675 OZBPEDRDNSNBAV-IBVKSMDESA-N 460.482 4.558 0 1 JJAF C[C@@]1(c2ccc(N3CCC(C(=O)O)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582935 PPYKYRTYISZRII-KCWPFWIISA-N 459.498 4.570 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2cc(-n3cccn3)ncn2)cc1 587584049 YUFRFIFMEPOFQO-SQHAQQRYSA-N 478.464 4.863 0 1 JJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1nc(C)cc1C 587584056 YXXZHORECQMAJI-SHQCIBLASA-N 456.498 4.965 0 1 JJAF CCOc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1OCC 587657104 VDCUFIJXWSCBCC-UHFFFAOYSA-N 450.441 4.828 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CNc3ccc(F)cc3)c(=O)c3ccccc23)cc1OCC 587672316 UDRVBSGINBLMTH-UHFFFAOYSA-N 461.493 4.752 0 1 JJAF COc1ccc(I)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587738464 ONVGBELDBLZNLT-XYZCENFISA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 587762620 UEHQSSAKHYEPCX-ROYPQONJSA-N 471.370 4.947 0 1 JJAF COc1ccc(Br)nc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962641618 OOEBOJKFFABANS-DVECYGJZSA-N 450.380 4.689 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)C(c1ccncc1)(c1ccncc1)N2C(=O)OC(C)(C)C 962716365 YVGRCLIPPGDXCM-HHHXNRCGSA-N 489.547 4.559 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cc(C)cc(Br)c2)c2ccsc2CCN1C(N)=O 962717154 SVNXLPGQUGMIRT-OAQYLSRUSA-N 465.413 4.733 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(Cl)cc4F)cn3n2)c(-c2ccc(F)cc2)n1 1772627160 OGTJCBOFCMLEAH-UHFFFAOYSA-N 464.863 4.981 0 1 JJAF CN(C)CCN=c1[nH]c(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12 1857569714 RNILREDDHGREJF-VMPITWQZSA-N 494.206 4.860 0 1 JJAF Cc1ccccc1[C@H]1C[C@H]1C(=O)N1CCc2ncsc2[C@@H]1c1cc(Cl)ccc1OCC(=O)O 1857627774 QMFHEFZUHVYGAJ-PNCHPQGNSA-N 482.989 4.846 0 1 JJAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(C(C)C)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 1911583623 WTWWWXWSRIXURG-RUZDIDTESA-N 497.521 4.924 0 1 JJAF Cc1cccc(NC(=O)CC[C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](C[C@@H](O)[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)n1 2356755317 ZTMLBAQKOXGRMU-XODRJYEXSA-N 498.708 4.706 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)c1 770302 RVAADNPAKMVBBF-BDYUSTAISA-N 475.564 4.741 0 1 JJAF COc1cc2c(cc1OC)[C@H](C(=O)N(C)C1CCCCC1)[C@@H](c1ccccc1F)N(C)C2=O 4798909 RZWWPAGDSORROI-BJKOFHAPSA-N 454.542 4.545 0 1 JJAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N21 15954303 RSDTUKGKUJXJSC-VAVYLYDRSA-N 497.570 4.633 0 1 JJAF biogenic Fc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1 26499475 GFFBTOWMJLNYMI-UHFFFAOYSA-N 496.468 4.742 0 1 JJAF N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 28135668 ROPGIFWSWMTPPO-VXKWHMMOSA-N 493.991 4.865 0 1 JJAF CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](c3ccccc3)N=C12 28525624 COJPGGFTWPLVHJ-DEOSSOPVSA-N 461.569 4.915 0 1 JJAF COc1ccc2nccc([C@@H](O)CN3CCC(c4cc(-c5ccc(Cl)cc5)[nH]n4)CC3)c2n1 45210821 XVPGAXCBEONGHG-QHCPKHFHSA-N 463.969 4.595 0 1 JJAF CCc1cc(=O)c2ccc(OCC(C)C)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 72117086 CGXCCHLOBPOWBK-FTJBHMTQSA-N 456.535 4.555 0 1 JJAF COc1ccc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1 72178372 SFNUBYCWDXOCLE-DEOSSOPVSA-N 485.540 4.866 0 1 JJAF COc1cc2nc(NCc3cccc(C(F)(F)F)c3)nc(NC[C@H]3CCCO3)c2cc1OC 82119783 RAWDXFZIAYABTJ-MRXNPFEDSA-N 462.472 4.869 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NC)CC1(CCCCC1)O2 82180814 NRMTVYHKWSHZSW-IFMALSPDSA-N 457.615 4.563 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC 82213428 IYVSPNXZTBDFBZ-RPBOFIJWSA-N 480.649 4.638 0 1 JJAF O=S(=O)(CC1CC1)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCCC1)CC2 88261077 WLUHDAOVWCJZIX-VSGBNLITSA-N 466.691 4.686 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCCC2)O3)cc1 95699273 IZADACILXDNONH-VHSZZVNMSA-N 479.665 4.789 0 1 JJAF Cc1ccc(CNC(=O)[C@@H](CCO)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 96915193 DFHUIBOWKKVBAK-MUUNZHRXSA-N 454.614 4.960 0 1 JJAF CC[C@@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21 101050026 QNVMARIKSCEIAR-BJKOFHAPSA-N 474.479 4.803 0 1 JJAF COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2Cl)CCC4)CC1 103268618 XBFCRQWMGGWLSH-UHFFFAOYSA-N 483.008 4.925 0 1 JJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2(C)CCOCC2)nc1C 142706662 OVNDBZZJKAGHNS-UHFFFAOYSA-N 454.574 4.873 0 1 JJAF Cc1ccn(CC(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)n1 145478695 FONOCWYCRXVZSH-QFIPXVFZSA-N 460.559 4.823 0 1 JJAF CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccsn3)C4)n[nH]c2c1 146137450 NZXZOMXHKCFGLS-UHFFFAOYSA-N 488.548 4.682 0 1 JJAF C[C@@H]1CCCN1CCc1ccc(-c2ccc(CCC(=O)NCC(=O)OC(C)(C)C)cc2)cc1 147384180 NTVAMIDNRXYMHB-OAQYLSRUSA-N 450.623 4.771 0 1 JJAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169695219 VTCGDJQFSWDBMP-RPWUZVMVSA-N 474.557 4.595 0 1 JJAF Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3F)c12 299868927 SSSSQQIYXKAPGO-UHFFFAOYSA-N 463.900 4.962 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(CCn5ccc(C(F)(F)F)n5)[nH]c4c3)o2)cc1 587119402 WUPXRYJAERSEEZ-UHFFFAOYSA-N 454.412 4.747 0 1 JJAF 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0 1 JJAF CCc1c(CCNC/C=C/C=C/CNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC 34276415 BTPGZBWBYASWEA-WGDLNXRISA-N 496.692 4.923 0 1 JJAF CCOC(=O)c1onc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1C(=O)OCC 43068000 SHUMPUCFWYKXDH-UHFFFAOYSA-N 461.474 4.556 0 1 JJAF COCCSc1ncnc2c1cnn2-c1nc(C)nc2sc3c(c12)-c1ccccc1CC3 71318965 IAYKMFCHYDXNOF-UHFFFAOYSA-N 460.588 4.633 0 1 JJAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N3CCc4ccccc4C3)n2)cc1 82065970 REFBNBGQSGWJRG-UHFFFAOYSA-N 499.571 4.865 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82213127 FBNTVYXZOSRZHN-DLXJUEFZSA-N 482.543 4.734 0 1 JJAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)CNCc3ccc(O)c(Br)c3)C[C@@H]1O2 95556176 CRIDDWISERZRCO-QTPGKHNVSA-N 460.368 4.787 0 1 JJAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(C(F)(F)F)cc1)CC2 169354799 RJCOLWKHVTYCRE-JQYIIUTOSA-N 490.541 4.971 0 1 JJAF CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1 169697207 AZFDKPLHCSQHQI-CJTFWIGWSA-N 470.654 4.865 0 1 JJAF CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(Cl)cccc1Cl 198921247 IOWYVSLUQBIBKT-UHFFFAOYSA-N 456.376 4.634 0 1 JJAF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@@H](c2ccc(Br)nc2)NC(=O)N1 206427286 ZUBNLRDUMJNJHH-GOSISDBHSA-N 452.337 4.624 0 1 JJAF COc1cc(OC)cc(N(CCCn2ccnc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219372979 WHKAUZLLCXOVEV-UHFFFAOYSA-N 483.576 4.781 0 1 JJAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCCC1 220096028 JMSWRDKUEWHZRT-UHFFFAOYSA-N 451.596 4.643 0 1 JJAF C[C@]1(CO)CC[C@]2(C=C3C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C1 238777100 WALCWEJDMSYABA-KTRFSCICSA-N 458.683 4.615 0 1 JJAF CC/C=C\CCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1 238779787 XHLDHGUHQGFPRV-WQIUHWFUSA-N 450.616 4.721 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(c4ccc(C(F)(F)F)cc4)C[C@H]3C2)n1C 253951242 JKOYRFXVLZJKAP-AVRDEDQJSA-N 477.556 4.943 0 1 JJAF CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 299879814 LGTSEOHWQIVJTF-JTDSTZFVSA-N 456.587 4.688 0 1 JJAF O=C(Nc1ccc(Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1)c1ccc(Br)o1 587007293 GJBKMKXAZJXNMO-UHFFFAOYSA-N 458.243 4.599 0 1 JJAF Cc1onc(-c2nc3ncc(I)cc3[nH]2)c1COc1ccccc1Cl 587062769 ABWNMIFBYAQMJB-UHFFFAOYSA-N 466.666 4.758 0 1 JJAF COc1cc(OC)c2[nH]c(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nc2c1 587170719 GOTTYXVQECIGJB-UHFFFAOYSA-N 461.902 4.840 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1 587231937 IQEPTDHCKCKJOT-UHFFFAOYSA-N 499.637 4.605 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353403 YYKNUOYVMBUCMM-NAKRPHOHSA-N 492.499 4.707 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587553345 AKVYODJASRUUNI-DHLKQENFSA-N 452.434 4.652 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587692561 BIBZKPSFWUCOCT-XUSGNXJCSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3[nH]nc(I)c23)N1 587736102 YVHSNZKUVVWRQI-BCTVWOGZSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2N)(c2ccccc2C(=O)O)N1 587750985 VUEIEXXPZHDIFR-NPMABZOXSA-N 455.327 4.695 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1c1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587798058 NQVCYJCXVBGKAA-KJIIINLPSA-N 474.370 4.644 0 1 JJAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1SCC(=O)O 587847455 UBJLCPFEWUJEBK-GIPWTMENSA-N 454.361 4.571 0 1 JJAF COc1cc(CCNC[C@@H](O)c2ccc(O)c3nc(O)ccc23)ccc1OCCCc1ccccc1 653849302 PNROEQYQIZJINW-RUZDIDTESA-N 488.584 4.532 0 1 JJAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1C(F)(F)F 653878739 BTWPNTHCPDYUOC-UHFFFAOYSA-N 454.832 4.587 0 1 JJAF COc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(OC)c1 962730289 MTHIUMQEIKMNPJ-OZXSUGGESA-N 499.485 4.567 0 1 JJAF COc1ccc2c(c1)OC1(CCN(Cc3ccccc3)CC1)C[C@]21NCCc2c(C)ccnc21 963068385 KMVMDZNEMGDFCO-LJAQVGFWSA-N 455.602 4.605 0 1 JJAF COc1ccccc1[C@]1(c2cccc(CN3CCN(C)CC3)c2)NCCc2c(OC)ccc(Cl)c21 963269021 DFWKMBSFAIJABS-LJAQVGFWSA-N 492.063 4.542 0 1 JJAF 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487.449 4.781 0 1 JJAF CN1C(=O)C[C@H]2CN[C@H](c3cc(Br)ccc3NC(=O)OC(C)(C)C)c3cccc1c32 963029143 MYIPXDTWUQGFNN-ZSEKCTLFSA-N 472.383 4.939 0 1 JJAF CC(C)=CCC[C@H](C)[C@H](C)[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963684527 DXZUSSNMSRDTKB-QJORRVHFSA-N 478.633 4.860 0 1 JJAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc(Cl)cc2)CC1 1857745127 ZWLYXPKUZMHTFI-UHFFFAOYSA-N 494.929 4.820 0 1 JJAF CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H](O)CN2CCc3cccc(C(=O)O)c32)c1 1911583732 PKASBNFVFWUNOA-RPBOFIJWSA-N 458.558 4.664 0 1 JJAF CC(=CCC[C@](C)(O)CCCC1=CC(=O)N(CC(=O)O)C1)CCC[C@@H](C)C=C1OC(=O)C(C)=C1O 2356339834 YIDCSRZOFJQWFI-WINIVTDRSA-N 489.609 4.567 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@H](C)C2 2356514564 ISLQVAYBODUVGJ-ALLJEULLSA-N 474.550 4.838 0 1 JJAF CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCCC1)C2 95569769 SJAAQQKWRQZLQT-BTYSJIOQSA-N 474.601 4.818 0 3 JJAF 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CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1 45286157 NVQNJSPXJGQSLA-IBGZPJMESA-N 453.033 4.806 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCc3ccccc3)c2cc1OC 82128714 VRVMYFUXGMDALL-UHFFFAOYSA-N 469.589 4.628 0 1 JJAF CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 82180635 AKGUHVXVGDQTEV-HSZRJFAPSA-N 471.642 4.954 0 1 JJAF C[C@@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211165 LIHIYKPUJBCETM-QGZVFWFLSA-N 452.514 4.556 0 1 JJAF CC(C)CCc1c(CO)oc2cc3c(c(OC4CCCC4)c2c1=O)[C@H]1CCC[C@@](C)(O)[C@H]1O3 85594454 ZBHWQPDMPQMBHG-BLIZRMSTSA-N 456.579 4.975 0 1 JJAF biogenic,in-vitro CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2ccccc2F)[C@@H](CO)N3)c1 95878436 RCUQZBGZSAJVRC-FDJWOJMMSA-N 459.565 4.544 0 1 JJAF O=C1c2ccccc2[C@](O)(c2ccc3[nH]c(Nc4cnccn4)nc3c2)N1c1cccc(Cl)c1F 116264821 SMJZXUBTAZPGGB-RUZDIDTESA-N 486.894 4.743 0 1 JJAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCSCC5)c4n3)nc2)CC1 117685937 SQUGFUQIQGIAIM-UHFFFAOYSA-N 488.665 4.717 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)cc3OC)ncc2Br)c1 143215156 HPWXLWYAEGDGKI-UHFFFAOYSA-N 470.327 4.868 0 1 JJAF CC(C)COc1cc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146407031 JLZUTOBQHBYPQD-CQSZACIVSA-N 490.519 4.671 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@@H]3C[C@@H]4C[C@@H]3[C@@H]3[C@@H](C(=O)O)[C@H]43)c2)cc1F 169354157 OMEWJWUGGRDZKF-LGDIAVELSA-N 481.608 4.555 0 1 JJAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 169697251 IMVQXSCPSNTRQQ-GRGXKFILSA-N 470.635 4.522 0 1 JJAF COc1ccc(C(=O)NCCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)cc1 203384450 QQOKKUKRNXQMQG-UHFFFAOYSA-N 488.548 4.509 0 1 JJAF O=C(O)c1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccc(CO)cc2Cl)cn1 218495697 DTYUHFLYQVMLFJ-UHFFFAOYSA-N 466.799 4.989 0 1 JJAF COc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1 220712066 DQTYDKUBXCUMHX-UHFFFAOYSA-N 456.367 4.774 0 1 JJAF CC1=CC[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 253694982 XCNNWUDJILEBEH-GOHCBJMMSA-N 498.664 4.966 0 1 JJAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCCO)C5)nc32)CC1 261193343 ZZXOJMDHTLVJPY-KESTWPANSA-N 471.609 4.610 0 1 JJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(F)c(Nc4ccccc4)c(C(=O)OC)cc3[nH]2)cc1 586938096 ISHRAETVMMNTOD-OAHLLOKOSA-N 496.564 4.976 0 1 JJAF C[C@]1(CS(=O)(=O)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360902 QXEDYRJHYUVZTJ-FYYLOGMGSA-N 460.910 4.776 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(N3CCOCC3)Oc3c(-c4ccccc4)cccc31)O2 587401634 UTBDIZYLDBEZOG-NDEPHWFRSA-N 454.526 4.671 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1OCCCCC1OCCO1)[C@@H](C2)C3=O 587414058 RKXFEDQBKIBVLG-MHECFPHRSA-N 489.362 4.868 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCC(C)CC3)nc3c(C)cccn3c1=O)CC2=O 587481725 HNFJGAMXZDSBNY-JOCHJYFZSA-N 461.562 4.604 0 1 JJAF O=C1C[C@@H](c2c(I)cnn2[C@H]2CCCCO2)Oc2c1ccc1c2CCCC1 587503974 JGXAWMUTTOPTPG-RBUKOAKNSA-N 478.330 4.772 0 1 JJAF CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(Cl)c2)CC1 587540584 BBKMEGULOGKHIG-WIOPSUGQSA-N 450.922 4.500 0 1 JJAF Cc1cc(Br)c2ncc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)n2c1 587677457 ALNZEOYHPBVYTB-BTDLBPIBSA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCO3)N1 587707362 UMQDDRRFCLGWKE-GIGQVBGESA-N 474.248 4.616 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2C(F)(F)F)N1 587712044 NECAHPMIMDMHAZ-HUTHGQBESA-N 466.294 4.634 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)Nc2cccnc2)(c2ccccc2)N1 587742651 LHKVLAMTOQLUFO-WNSKOXEYSA-N 454.343 4.790 0 1 JJAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)N[C@@H](C)Cc2cc(Br)c(F)cc21 587836870 YFKHQRPYGRUGST-NNIZRDCOSA-N 462.359 4.585 0 1 JJAF C[C@]1(c2cccc(OC(=O)c3ccccc3)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962667493 ODBIJBIYXGERCB-URLMMPGGSA-N 466.537 4.816 0 1 JJAF COC(=O)[C@H](Oc1cc([C@@H]2NCCc3cnc4c(OC)cccc4c32)ccc1OC)c1ccccc1 963053108 GJKXIHNMBJBPHT-XTEPFMGCSA-N 484.552 4.780 0 1 JJAF COC1=C(c2ccccc2)Oc2cc(OC)ccc2[C@@]12N[C@H](C)Cc1c(OC)ccc(OC)c12 963641721 XMXNQGIYOCWMFE-UULLZXFKSA-N 459.542 4.898 0 1 JJAF CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2ncc3cc(-c4cccc(Cl)c4)ccc32)cc1F 1772627619 CLIVMYCPCGHQBF-UHFFFAOYSA-N 478.332 4.828 0 1 JJAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(O)CC1 1772651939 UTBXLSZSNGUUMX-UHFFFAOYSA-N 454.935 4.680 0 1 JJAF COc1cc([C@H]2Oc3cc4c(cc3[C@@H]2COC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 1857544220 UBJDLKGJDZONCO-KDYSTLNUSA-N 462.498 4.661 0 1 JJAF O=C(O)c1ccc(-n2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)nn2)cc1 1857648472 BFOYJWCMKXLIPF-UHFFFAOYSA-N 489.944 4.610 0 1 JJAF CC(C)(O)C=CC[C@](C)(O)[C@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C 2356453399 XLMGQIWAQRLJOD-WXHDGCRLSA-N 492.741 4.586 0 1 JJAF O=C1NC2(CCN(Cc3cccc(F)c3)CC2)C(=O)N1Cc1cccc(Oc2ccccc2)c1 2356858527 TUUIZIZBYGQMSF-UHFFFAOYSA-N 459.521 4.705 0 1 JJAF Cc1ccc(-n2c(SCC(=O)Nc3ccc4c5c(cccc35)CC4)nc(=O)c(C)c2O)cc1 101816736 QBDQWIXYBQFSJH-UHFFFAOYSA-N 457.555 4.538 0 3 JJAF aggregator CCN(c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1)C1CCCCC1 4048889 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CUHNJPOCJYVARN-NREPNLDQSA-N 488.072 4.889 0 1 JJAF CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N21 26951836 ADEDQEZHVQJIPA-SDHSZQHLSA-N 454.574 4.765 0 1 JJAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 27883154 CJWMKLYEKHWIBZ-NRFANRHFSA-N 450.501 4.549 0 1 JJAF O=C(NC[C@@H]1CCCN(C2CCN(Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 28476288 OPEBJTDOBPZTON-NRFANRHFSA-N 477.052 4.995 0 1 JJAF COC(=O)C1=CS[C@]2(S1)C(C(=O)OC)=CSc1c2ss/c1=N\c1ccccc1 31908755 NLZMBMAUCGMDRW-SWVCQTRFSA-N 467.640 4.852 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N(C)Cc3ccccc3)n2)cc1 82067121 ZUOXMMNOWWBQFL-UHFFFAOYSA-N 487.560 4.938 0 1 JJAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130362 DZMPZALENVJCQN-UHFFFAOYSA-N 487.604 4.946 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144317 DBYMOOQUIYUYMH-YRPNKDGESA-N 496.652 4.770 0 1 JJAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82192146 OLOUCCWDUWBRSH-OEOAZWSVSA-N 493.604 4.620 0 1 JJAF Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cncnc1)c1cccc(F)c1 95575916 BADDTZMYTRSXRJ-AREMUKBSSA-N 460.553 4.690 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21 96282253 MQTCYFXKTJSLST-KKUQBAQOSA-N 458.593 4.629 0 1 JJAF CCN1C(=O)[C@@]2(C[C@H](N)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929195 VVUSTJCAAGXHSG-CPJSRVTESA-N 481.474 4.784 0 1 JJAF CCn1c(=O)n(C2CCN([C@@H]3CCc4cc(OC)c(OC)cc43)CC2)c2ccc(Cl)cc21 96933809 LUBUSNHTNSWIIT-HXUWFJFHSA-N 455.986 4.818 0 1 JJAF CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 150268145 BCRSYZQXPRWUJQ-UIFIKXQLSA-N 455.565 4.619 0 1 JJAF C[C@H]1CC[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169313757 WZARXYOKTSMXLU-NZYDNVMFSA-N 477.830 4.647 0 1 JJAF COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)nc3c2)c1 204146827 MTSOIUXASMCNHX-UHFFFAOYSA-N 473.577 4.830 0 1 JJAF COCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccccc1Cl)CC(C)(C)CC3 206128200 KNTBYQICJATPHP-FQEVSTJZSA-N 455.986 4.853 0 1 JJAF CCc1cc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)n[nH]1 223695208 SBOGNGNQKONZPX-SFHVURJKSA-N 455.591 4.688 0 1 JJAF CCC1=C(C)[C@H](O)[C@H](Cc2c(O)c(C(C)=O)c(O)c3c2O[C@](C)(CCC=C(C)C)CC3)C(=O)O1 238755120 MVEOJJOXZDTJPY-FBIATWESSA-N 472.578 4.891 0 1 JJAF CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1 261191451 ZJADORDBVJWZKV-SSGKUCQKSA-N 484.710 4.689 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CC1 586955039 SFWDZQQFSHXLNT-UHFFFAOYSA-N 495.914 4.698 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)c(Cl)nc4[nH]3)CC2)cc1 586955766 UTWNRVFZLUYFBD-UHFFFAOYSA-N 453.395 4.956 0 1 JJAF O=C(O)c1cc(Br)cc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586986621 YHBUQAWSIBUHDG-KRWDZBQOSA-N 479.172 4.971 0 1 JJAF Clc1cnc(Br)c(-c2nc3cc(Br)c(Br)cc3[nH]2)n1 587005902 YUKMLQJRNCEDRC-UHFFFAOYSA-N 467.346 4.961 0 1 JJAF C[C@@H]1CN(c2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)S(=O)(=O)C1 587379522 YQVHOFZTBOIJOW-FSJAGCDVSA-N 481.545 4.592 0 1 JJAF O=C(O)Cc1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587605265 YQICUBSFDUJPHL-LEAFIULHSA-N 452.462 4.925 0 1 JJAF O=C(O)CCC(=O)CC[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613706 PTKLXEHOZIXXCW-XUZZJYLKSA-N 452.484 4.525 0 1 JJAF Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c12 587653072 PLZDXMIHOLYTJH-UHFFFAOYSA-N 455.905 4.658 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1 587692203 FVUBOXGOTXBVMN-PRWKNARSSA-N 456.739 4.893 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](COC2CCN(C(=O)OCc3ccccc3)CC2)N1 587767722 KHMQETSLWZOJBV-HJPURHCSSA-N 491.401 4.981 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(F)c(F)c2[nH]1 587787011 JBALWPCYWGOPLU-UHFFFAOYSA-N 456.401 4.815 0 1 JJAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(-c2ccc(Cl)cc2)c1O 587946825 YMRXPAGBOKNJRU-UHFFFAOYSA-N 456.886 4.679 0 1 JJAF COc1cc(OCc2csc(N3CCCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 653679924 ZHLBWJZBKMRSBL-UHFFFAOYSA-N 491.573 4.722 0 1 JJAF CCCOc1ccc([C@@]2(CCC(=O)OCC)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962643286 QJEWLWNLLRKGPD-URLMMPGGSA-N 490.600 4.709 0 1 JJAF COc1ccc(N2C=C[C@]3(c4ccsc4CCN3C(N)=O)[C@@H](Cc3ccc(Cl)cc3)C2=O)cc1 962710476 LYUJSSGHYUYPQN-NVQXNPDNSA-N 494.016 4.962 0 1 JJAF O=C(O)COc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1Cl 962950896 DTXBEVNAIRWSAB-HXUWFJFHSA-N 455.860 4.563 0 1 JJAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1)c1c(Cl)cccc1Cl 1772613004 QUFQSKVWPKIAIE-HNNXBMFYSA-N 465.278 4.707 0 1 JJAF CC1(C)OC(=O)[C@H](CC(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)O1 1772615083 VZGDVRUAUFMBIT-MYILAFDMSA-N 495.535 4.971 0 1 JJAF Cc1nc2cc(F)c(-c3ccc(=O)n(C)c3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857553321 JSCKVGQKTGMYFH-GFCCVEGCSA-N 471.458 4.639 0 1 JJAF O=C(O)C[C@@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Br)c1 1857559989 XCDCCVHZPSJDBH-OAQYLSRUSA-N 497.393 4.847 0 1 JJAF Cc1c(NC(=O)c2noc3c2C[C@H]2[C@H](c4ccccc4-3)C2(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1857582523 HLCSTHDAGBKQKD-OALUTQOASA-N 495.366 4.835 0 1 JJAF Cc1nc2ccc(C3CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)[nH]1 1857609790 DBIVQAKEOICKHV-GFCCVEGCSA-N 496.530 4.566 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC(=O)[C@]23C)O1 2356588249 MXZGMXMCQLDJMK-PYGBDSMGSA-N 488.709 4.645 0 1 JJAF CC(=O)O[C@@H]1C[C@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@H]3OC(=O)C[C@H](C)[C@@H]3[C@@]12C 2356631883 RPOZCCBNIDBVCM-QEMMBZNASA-N 458.639 4.890 0 1 JJAF CCCC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 2356647384 KWTUXIMRONCECS-RFSJULSYSA-N 486.605 4.859 0 1 JJAF CC(=O)OC1=C(C)[C@H]2[C@@H]([C@@H](C(C)(C)OC(C)=O)C1)[C@@H]1O[C@@H]2CC(C)=CCC[C@]1(C)OC(C)=O 2356661550 GHLREYLPKHABCF-HDTLWKIASA-N 462.583 4.637 0 1 JJAF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC=C2CC4=CC[C@H](O)C(C)(C)[C@@H]4CC=C2[C@@]1(C)[C@@H]3O 2356731940 NCIXQRWCRJCZCC-GTZKDCOMSA-N 484.677 4.664 0 1 JJAF CC1=CC[C@@H]2[C@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]2(C)[C@]12Cc1c(cc(-c3cccnc3)oc1=O)O2 2356785645 ALOWJKJSBBVJHC-QDTCMSCBSA-N 491.628 4.918 0 1 JJAF O=S(=O)(O)[C@@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2)cc1 2356821374 FZYDIOYLTXYYQI-UIOOFZCWSA-N 468.571 4.840 0 1 JJAF O=C1N[C@H](Cc2ccccc2)c2nc3ccc(Br)cc3c(=O)n2-c2cc(Cl)ccc21 61949308 HVNBBZDBLXRUFP-LJQANCHMSA-N 480.749 4.829 0 3 JJAF O=C(NCc1ccc(F)c(F)c1)c1csc(N2CCN(Cc3cccc(C(F)(F)F)c3)C2=O)n1 205217743 BNXMZBCCZSSYOM-UHFFFAOYSA-N 496.461 4.812 0 3 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2)c1OC 4208601 OTGPPUVEIXWHGO-WIOPSUGQSA-N 464.949 4.808 0 1 JJAF O=C1CC(C[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)OCc2ccccc2)CC(=O)N1 5539212 WOSIQXBUXBWKIH-IZLXSDGUSA-N 487.596 4.817 0 1 JJAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 13526217 CMEKWJGRDHWQSI-UHFFFAOYSA-N 467.997 4.941 0 1 JJAF COc1ccccc1N1CCN(CC[C@H](Oc2ccc3c(c2)OCO3)c2ccsc2)CC1 13861758 WQAAOVBGEWCQHV-QFIPXVFZSA-N 452.576 4.818 0 1 JJAF CCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 15968533 KBTNVQJCNOQGPQ-RSXGOPAZSA-N 478.552 4.791 0 1 JJAF biogenic CC(C)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12 26496996 IBCHAAUQMHFYJN-UHFFFAOYSA-N 452.562 4.707 0 1 JJAF O=C(NCCc1ccccc1)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28880009 ZPAUJHVQYHXFCE-JOCHJYFZSA-N 485.005 4.819 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C 31494958 RVWQZLJUVIFAOY-UNLPVKMTSA-N 460.611 4.741 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)/C=C\C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 49808424 JFUNHORESBIAIM-AECAFBKVSA-N 481.640 4.614 0 1 JJAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3[C@H]2COC(C)=O)CCc2cc(O)ccc2-4)ccc1O 59587900 JOKHEZXWZFBATR-HRFSGMKKSA-N 462.498 4.661 0 1 JJAF biogenic,in-vitro COc1ccc(OC)c(Cc2cc3c(N(C)c4cccc(Br)c4)nc(N)nc3[nH]2)c1 64490594 MFHUUPOUXJRWOX-UHFFFAOYSA-N 468.355 4.679 0 1 JJAF CC(C)(C)NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1 64560039 UMNXXGXJFQHEGZ-UHFFFAOYSA-N 461.587 4.730 0 1 JJAF COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1 72113626 PFOFTRXJLZVWRN-UHFFFAOYSA-N 490.527 4.608 0 1 JJAF OCc1cc([C@H](O)CNCCc2ccc(NC[C@H](O)c3ccc(-c4ccccc4)cc3)cc2)ccc1O 73224036 CUWIHKLURYNEQF-JSOSNVBQSA-N 498.623 4.563 0 1 JJAF O=C(c1ccc(-c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)cc1)N1CCOCC1 82078651 QNFPDYKUWYWLNR-UHFFFAOYSA-N 452.436 4.555 0 1 JJAF O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F 95584456 TWNQGFDTSJODQN-UHFFFAOYSA-N 486.337 4.967 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873351 GPFODQBHIQYTPG-UNCTUWKVSA-N 471.601 4.819 0 1 JJAF CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3C[C@H](O)[C@@H](C(C)=O)[C@@H]4[C@H](O)C[C@@]43[C@@H](OC(C)=O)C[C@H]21 143631106 OCHMDQNZOSHMRJ-XZTBELHTSA-N 474.682 4.914 0 1 JJAF O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1 207484215 DUKJABPGWUISRC-SBZVUBOMSA-N 493.611 4.998 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4cccc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253660835 SFXSYZVVJJLJLE-UCWNUYOESA-N 483.608 4.695 0 1 JJAF O=C(CNCCc1c[nH]c2ccccc12)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 263621213 XGJXJNNCXIECFE-UHFFFAOYSA-N 486.641 4.809 0 1 JJAF in-vitro O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(O)c(F)c2)nc1NC[C@H]1CCCO1 299851708 IWVJLSONNCSKJF-CYBMUJFWSA-N 475.883 4.701 0 1 JJAF CC(C)NC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 473124819 PNPLCESPECXCFO-IDOMTICXSA-N 499.974 4.826 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586936863 NXRSUJOZDCVERA-ZDUSSCGKSA-N 479.933 4.888 0 1 JJAF C[C@]1(CCCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342548 OCDCHSINPODCGU-YIXXDRMTSA-N 459.473 4.725 0 1 JJAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355009 CEBOTWWYELMAMY-VPUSJEBWSA-N 478.472 4.812 0 1 JJAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355012 CEBOTWWYELMAMY-XNMGPUDCSA-N 478.472 4.812 0 1 JJAF CC(=O)Nc1sc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1C(=O)O 587371212 BKQOBCATSQAKTK-NTKDMRAZSA-N 469.490 4.832 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3nc(-c4ccc(C)cc4)no3)c(=O)c3ccccc23)cc1OCC 587668897 HZNAYIIZVPHRPD-UHFFFAOYSA-N 496.523 4.908 0 1 JJAF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(OCc2ccccc2)=CN1CC(=O)O 587762170 XJJHPKOXHMEUGG-MYYSRTQBSA-N 487.369 4.680 0 1 JJAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763459 ZIERTPCHXWYZOD-MTNMJMNLSA-N 455.368 4.511 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)N1 587851362 WCIIKFQNFPLVBY-YPMLDQLKSA-N 481.214 4.717 0 1 JJAF Cn1c(SCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)nnc1-c1ccc(Br)cc1 587875822 NQHGJTSYRRNYJD-UHFFFAOYSA-N 486.326 4.785 0 1 JJAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1 653724980 BLQLPPFWAKBJSW-WIYYLYMNSA-N 488.583 4.589 0 1 JJAF CC(C)N1C=C(C(=O)O)[C@@]2(c3cc(F)ccc31)c1ccsc1CCN2Cc1cccn1C 962375104 RORPXJJLDWIVKF-VWLOTQADSA-N 451.567 4.725 0 1 JJAF CCCCc1ccc([C@@]2(c3cccc(OC(C)=O)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963492641 SNZQPNNNBOVOGG-WNJJXGMVSA-N 473.569 4.859 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccccc2Br)noc1C 1772598942 SAFUGOIRFHJACA-UHFFFAOYSA-N 489.366 4.774 0 1 JJAF CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1 1772608855 MUYVUHCWOCMQPD-QEMXTEJRSA-N 450.362 4.912 0 1 JJAF COc1cc(-c2cccc(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncccn3)ccc21 1772611796 ZZFBMWPORGRTNZ-UHFFFAOYSA-N 498.564 4.566 0 1 JJAF COc1ccccc1N1CC[C@]2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1 1772631901 ICBYLQHTUDFHNY-SANMLTNESA-N 463.651 4.575 0 1 JJAF CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@@H]2C(=O)Nc1ccccc1 1857539666 IIUOLRCNVOPQDW-HSZRJFAPSA-N 455.583 4.944 0 1 JJAF CCOc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 1857632191 OVQDZNSXDNXBAP-LBPRGKRZSA-N 475.792 4.593 0 1 JJAF Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(ccc(O)c4O[C@H]3c3ccc(O)cc3)[C@@H]2O)cc1 2356733596 JCGHGXDDMUTYTL-OXCFDMGDSA-N 470.477 4.659 0 1 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 95605405 NGIFXQKLPCUZKE-JOCHJYFZSA-N 481.681 4.921 0 3 JJAF COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1 13806240 MLYDWVQYHWPBIQ-UHFFFAOYSA-N 475.637 4.805 0 1 JJAF CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(OCc4ccccc4)cc3[nH]2)CC1 13827410 XBONUMIBPKOTKV-UHFFFAOYSA-N 469.589 4.925 0 1 JJAF CC(C)C[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13831755 GWHMRGHCMPTCMG-GOSISDBHSA-N 470.875 4.685 0 1 JJAF Fc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCCN=C4S)CC3)c3ccc(Cl)cc32)cc1 22441353 ADJUKJVEVGOWPC-LADGPHEKSA-N 473.061 4.665 0 1 JJAF C[C@H]1CN(c2ncccc2C(F)(F)F)C[C@H](C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1 29045617 VAJPOKTVLOMVIM-HOTGVXAUSA-N 455.546 4.686 0 1 JJAF Cc1ccccc1S(=O)(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 36089396 NJGQJPYDIXHGGF-UHFFFAOYSA-N 481.021 4.815 0 1 JJAF CCCCN(Cc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40916145 PODSFDFGSIIPFC-JOCHJYFZSA-N 479.369 4.509 0 1 JJAF Cc1cc(F)cc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 49112810 FQPZJAJAPZQKDN-WEWMWRJBSA-N 491.651 4.884 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@@H](C)OC(C)=O)[C@H]1C(C)C 49803505 NAAYGGKVCGAQLJ-FOYWVSQZSA-N 478.626 4.924 0 1 JJAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCNCC4)c(C)c3oc2=O)ccc1O 71318365 IZUJYNUVFZWURQ-UHFFFAOYSA-N 462.546 4.699 0 1 JJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CC(=O)O[C@@H]3O)/C(=C/OS(=O)(=O)O)CC[C@H]21 72105438 XJAHYWMEEPSAKY-DZFRPBPISA-N 482.639 4.930 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccccc3)n2)cc1OC 82133348 BFUJXUBOJZEVNG-UHFFFAOYSA-N 474.605 4.712 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)cc1 95874880 JUKYTNXJPZJGSM-HPUNYJORSA-N 490.669 4.584 0 1 JJAF O=C(O)c1cccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)c1 103244412 GPYDMGDHWWCRJG-UHFFFAOYSA-N 498.332 4.500 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)cc1 103257515 NUGSWBVVQAMLIF-UHFFFAOYSA-N 490.547 4.970 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104266390 PUNVWLQIWQJFIU-CLJLJLNGSA-N 456.675 4.578 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCC(F)(F)CO2)C(=O)[C@H](C)CNCc1cccc(O)c1 114098752 XHHXVPPZNWSUHG-QGZVFWFLSA-N 496.982 4.863 0 1 JJAF O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Br)cc3)c2)CC1 117018397 RSUJSOQVNMNLML-UHFFFAOYSA-N 467.367 4.986 0 1 JJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn([C@H]5CCOC5)c4)ccn23)c1 146981388 VXGJUTSAHAFGCE-IBGZPJMESA-N 470.455 4.510 0 1 JJAF CCN(CC)Cc1ccc2c(c1)CN(C(=O)Nc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)C2 167540740 QKQYTUQRDWNHHP-UHFFFAOYSA-N 467.573 4.980 0 1 JJAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\CCCC[C@@H](C)C/C=C\[C@H]3[C@@H]2O[C@]12C 195512113 RALXUFVWILFUQT-OVKJKXBXSA-N 463.618 4.762 0 1 JJAF COc1cc(-c2cccc(F)c2)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ncns3)ccc12 215524037 YPRHFLQJINWLPG-UHFFFAOYSA-N 493.545 4.764 0 1 JJAF O=C1Nc2cc(NC(=O)c3cccn(-c4cccc(Cl)c4)c3=O)ccc2/C1=C/c1ccc[nH]1 221489231 GZTMXOFGZLNTJS-BKUYFWCQSA-N 456.889 4.564 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(F)cc3OC3CCOCC3)nccc2c1 225121757 VVIHGIFQCMHSLM-UHFFFAOYSA-N 485.562 4.856 0 1 JJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cccc(OCc3ccccc3)c2[nH]1 586965757 XSIJLEIDLAKVSM-UHFFFAOYSA-N 459.579 4.599 0 1 JJAF Cc1ccc2c3c(c4c(nc13)C[C@H]4C(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)-c1ccccc1C2=O 587097954 RADASURFCHNFAC-DYESRHJHSA-N 497.595 4.862 0 1 JJAF Cc1ccc(-c2ccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(Cl)c2)cc1F 587147551 SXNDFHCVFAVYOY-UHFFFAOYSA-N 492.982 4.748 0 1 JJAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587166880 CNZUKCFRYUQUQP-GFCCVEGCSA-N 485.688 4.724 0 1 JJAF C[C@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336025 SKNHIHRCBHCMFX-AOYPEHQESA-N 451.469 4.781 0 1 JJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(I)c1OC(C)C 587385486 DGIQXGNCSRAWBN-QGZVFWFLSA-N 467.303 4.684 0 1 JJAF COc1cc2c3c(c1)O[C@@]([C@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)[C@@H](C2)C3=O 587420524 IKPYOBFPGLFFGP-OEOAZWSVSA-N 453.926 4.750 0 1 JJAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N(CC)CC 587506190 OETLJWYYDJBGEQ-DEOSSOPVSA-N 451.563 4.918 0 1 JJAF C[C@]1(CC(=O)Nc2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540091 KIOKELQBAAFOHG-NZQKXSOJSA-N 468.303 4.904 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572989 UIJXRALDONPEDP-RLWLMLJZSA-N 475.428 4.601 0 1 JJAF Nc1ncc([C@@]2(c3ccccc3Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587609480 CLSRKTYMEGSJGP-WMZHIEFXSA-N 450.903 4.990 0 1 JJAF Cn1nc(C(F)(F)F)c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)sc21 587658282 JVOVSZSNJVRAIU-UHFFFAOYSA-N 472.423 4.858 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc4nnc(C)n4n3)c(=O)c3ccccc23)c(O)c1 587663460 GINFVUPVTFPHKM-UHFFFAOYSA-N 497.603 4.911 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)ccc2N2CCOCC2)N1 587678667 KZNKYTINHHRIPZ-YUNKPMOVSA-N 484.207 4.811 0 1 JJAF COC(=O)C[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587683051 TXPHKHBSHHHPIO-NSPYISDASA-N 471.164 4.692 0 1 JJAF Cc1cccc2nc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(Br)n12 587683965 PYECUULVNLGVFW-XXFAHNHDSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)N1 587772055 UZCSFOKBCGYEBU-CMKMFDCUSA-N 457.384 4.924 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)CC1 587838650 CYYLJFBLIBBNEA-MWTRTKDXSA-N 495.458 4.807 0 1 JJAF Cc1ccc([C@]2(CCC(=O)CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587848662 PBYOZVNISKRBLW-GTJPDFRWSA-N 468.388 4.950 0 1 JJAF Cc1ccc([C@]2(CCC(=O)CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587848664 PBYOZVNISKRBLW-QKVFXAPYSA-N 468.388 4.950 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCCc4ccc(OC)cc4OC)[nH]c3c2)cc1 587928528 IMZOVSCNKUIJIC-UHFFFAOYSA-N 481.574 4.565 0 1 JJAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587961340 FMHYVURJDAZQRI-OLZOCXBDSA-N 451.470 4.540 0 1 JJAF COc1ccc2c(c1OC)[C@]1(c3ccccc3C(=O)c3oc4cc(O)ccc4c31)N(C)[C@@H](C)C2 962577283 YEYHZJWDIXCELG-HBIPHATFSA-N 455.510 4.868 0 1 JJAF Cc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)s1 962637549 MLTOAHFUKXTWAI-KSFYIVLOSA-N 477.460 4.544 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CN(C[C@H]3CCCO3)C(=O)[C@@H]2Cc2ccc(F)cc2)N1 962940944 BCOXKNFQQNEZCN-JWTSJRFNSA-N 473.592 4.820 0 1 JJAF Ic1cc([C@H]2c3ccsc3CCN2Cc2cccnc2)c2c(n1)CCCO2 962999476 RUYZRCCEYKLWEV-HXUWFJFHSA-N 489.382 4.615 0 1 JJAF c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCSCC1)[C@H]1CCCc3cccnc31)C2 1772614703 ISYILQOWKQBKJP-SXOMAYOGSA-N 464.723 4.741 0 1 JJAF Cc1cc([C@@H]2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2ccccc2F)ccc1Br 1857569733 GQJJADGNSROQEW-HNNXBMFYSA-N 477.355 4.814 0 1 JJAF Cc1cccc2c1CCN(CCC(=O)Nc1sc3c(c1-c1nc4cnccc4s1)CCNC3)C2 1857585658 VRMBOYKHLYQKLJ-UHFFFAOYSA-N 489.670 4.761 0 1 JJAF Cn1ncc(Cl)c1-c1oc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1Br 1857615928 IIGPWTMGAMGZFP-XJKSGUPXSA-N 498.208 4.625 0 1 JJAF N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1 1857748115 BJPLGTMYTDRCKD-QFIPXVFZSA-N 484.431 4.607 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4079944 NXRFLDQXLGWEKT-UKILVPOCSA-N 463.603 4.881 0 1 JJAF COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCCCCC2)[C@@H]1c1cn(C)c2ccccc12 9560923 RTHMVIUKGGRDMK-UIOOFZCWSA-N 459.590 4.508 0 1 JJAF COc1cc([C@H]2COc3cc4c(cc3[C@@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 13378540 CMIPGPXJTWZURY-ZBLYBZFDSA-N 462.498 4.661 0 1 JJAF biogenic,in-vitro COc1cccc2c1cc(C(=O)N[C@H](c1ccccc1)c1ccncc1)n2Cc1cccc(C(=N)N)c1 13474332 OKUKUPFPZWOTSG-MUUNZHRXSA-N 489.579 4.897 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](c2ccc(C)cc2)C(C(=O)O)C(=O)O)cc1 13756149 OZJVXVMJGBRDIZ-HSZRJFAPSA-N 471.557 4.885 0 1 JJAF CC(C)C[C@H](C(=O)NC[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958692 PRZHJFGJOCZCII-XZJVENGMSA-N 486.616 4.538 0 1 JJAF biogenic CN(Cc1ccccc1)C1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 26189465 HDVJEHOQZXAKBI-UHFFFAOYSA-N 464.564 4.523 0 1 JJAF CCCCCCO[C@@H](/C=C/c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26256539 ZBDSYGSLLJIMMB-YYVWFHOOSA-N 471.642 4.689 0 1 JJAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1cc(C(=O)c2ccc(C)cc2)c(OC)cc1OC 26391756 VFPCWDNJZUDNHS-NSEBISDSSA-N 479.529 4.664 0 1 JJAF COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1F)CC2 28524690 WDHCYJJLJDGDGA-GASCZTMLSA-N 481.490 4.943 0 1 JJAF CCOC(=O)n1c(-c2ccc3c(c2)C[C@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21 28949484 NIMFRIUMYBJXEB-JOCHJYFZSA-N 460.555 4.759 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CCC1)[C@H]2O5 40566829 UTRWFPRZGOQTFX-GVOMISRNSA-N 479.661 4.558 0 1 JJAF O=C(O)c1c(Cl)cccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 45255866 XQTCQKKJWMOCPW-UHFFFAOYSA-N 467.934 4.751 0 1 JJAF Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1 63298267 NSHLUNUGZXJUID-QHCPKHFHSA-N 462.553 4.992 0 1 JJAF COc1cccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2Cl)c1 71280513 HAXXDWJLUMTSMZ-UHFFFAOYSA-N 494.960 4.597 0 1 JJAF CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1 72181789 FEQNTRIAFPQKEF-UHFFFAOYSA-N 456.565 4.672 0 1 JJAF Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CN1CCCC1)c1cccc(F)c1 95578548 UINCVEDSEWVFSU-AREMUKBSSA-N 451.586 4.753 0 1 JJAF O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 95587587 ZBFPUQHQISPHIK-KRWDZBQOSA-N 463.327 4.570 0 1 JJAF CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 100377375 ZTIRNZHAFJWDRP-PSWAGMNNSA-N 482.636 4.550 0 1 JJAF COc1cc(C(=O)N(C)[C@@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225460 WSKSOWOAIUTBME-JOCHJYFZSA-N 486.538 4.945 0 1 JJAF CN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1Cl 148947758 NFFYSXNCFJIIDU-RIYZIHGNSA-N 450.930 4.579 0 1 JJAF CN(c1ccccc1Cl)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 584905643 UOCUJSGNIGCJMB-SGIRGMQISA-N 483.973 4.668 0 1 JJAF in-vitro Cc1ccc(S(=O)(=O)N2C[C@@H]3c4nc5c(C)ccc6c5c(c4[C@@H]3C2)-c2ccccc2C6=O)cc1 587101575 HFGQMHCBIFZOPO-YADHBBJMSA-N 466.562 4.948 0 1 JJAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2c(I)cnc(Cl)c2[nH]1 587108620 GBHUGTHOYKWTNA-UHFFFAOYSA-N 467.572 4.600 0 1 JJAF Ic1cccc(/C=C/c2nc3ccc(I)cc3[nH]2)c1 587184687 UFJURVAOHYPSPJ-QPJJXVBHSA-N 472.067 4.943 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)nc2c1 587238533 DEJAYOPBPLKDGA-OLJPZDALSA-N 463.962 4.558 0 1 JJAF COc1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1 587331728 FIOJWKSMDWNGFR-AHWVRZQESA-N 465.477 4.695 0 1 JJAF COC(=O)c1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c[nH]1 587349051 SYUIBMBZIIIZDM-IGKIAQTJSA-N 457.457 4.949 0 1 JJAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349059 TWIMEPRAUFLERE-RPLLCQBOSA-N 473.456 4.869 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587377275 RDJQQLDBFFOKKP-RLWLMLJZSA-N 492.528 4.949 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1I)[C@@H](C2)C3=O 587427118 GVZXTGHJNNHQSV-SJCJKPOMSA-N 471.088 4.551 0 1 JJAF Cn1cc(Br)c(C(=O)Oc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)n1 587500798 YCBPOSPVGMSSGI-OAQYLSRUSA-N 481.346 4.987 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558702 SYJRKVGVTJLSPG-QPPBQGQZSA-N 458.388 4.620 0 1 JJAF CC(=O)N1CCC([C@@]2(c3ccc(F)cc3F)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587571210 ZVQCIOCEKQRLSE-IGKIAQTJSA-N 479.479 4.786 0 1 JJAF CC(C)NC(=O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587577777 OYJZCWTXQQMKKO-IGKIAQTJSA-N 456.498 4.574 0 1 JJAF CCc1cccc2c([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn(CC(=O)O)c12 587580738 ZEYIEXVPZXUWOJ-YIXXDRMTSA-N 457.482 4.871 0 1 JJAF O=C(O)c1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606379 DYNIRIBSBUXMLM-FIPFOOKPSA-N 464.429 4.540 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)c(O)c2)N1 587739791 VWGOGOMPRVHSQG-PWJLMRLQSA-N 462.100 4.522 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1c(C)c3cc4c5c(c3oc1=O)CCCN5CCC4)N(C)[C@@H](C)C2 962572690 QDEXICNBWRIPOL-QMTYFTJSSA-N 474.601 4.783 0 1 JJAF C[C@@]1(c2ccccc2-c2cc(F)cc(C(=O)O)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962635829 KLLDCWXUCCVPFO-DVECYGJZSA-N 489.421 4.952 0 1 JJAF CCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962714386 ONDRDONHESBDME-FIRDEBMASA-N 474.495 4.696 0 1 JJAF NCc1ccc([C@@]2(c3cccs3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1 963190112 WPNRCKXSQUKGFT-DNVCBOLYSA-N 472.941 4.831 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2ccccc2-c2cc(Br)c(N)cc21 963613242 UTDYSCAHQBGMTA-RZFZLAGVSA-N 451.364 4.855 0 1 JJAF CC(C)[C@H](NC(=O)c1cc(F)c(F)c(F)c1)c1nc(C(=O)NC2CCC(F)(F)CC2)cs1 1772571082 YNCQEDZXESCZKL-KRWDZBQOSA-N 475.483 4.995 0 1 JJAF O=C(O)Cc1cc2c(c(-c3ccc(F)c4c3CN(C(=O)OCc3ccccc3)CC4)c1)OCCO2 1772608258 ABWSMUIKDSQQTJ-UHFFFAOYSA-N 477.488 4.586 0 1 JJAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2cc[nH]c3nccc2-3)cc1 1772638658 VYGQKAWFMNCRKR-UHFFFAOYSA-N 455.449 4.553 0 1 JJAF CCN(CCN(C)C)C(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857751702 DWCPVLOAUZLVQO-DUUOPTQWSA-N 468.638 4.937 0 1 JJAF C[C@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@H](O)C[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@]57CC[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O 2356529843 UIYLAWWWFYWOAN-WAYFNPPSSA-N 488.709 4.658 0 1 JJAF COC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@@H]1c1ccc(Br)cc1 95600771 QKXWHGOSWUHZGY-GOSISDBHSA-N 465.800 4.981 0 3 JJAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789613 OMDDQILQRDWNJX-NLFFAJNJSA-N 467.629 4.864 0 1 JJAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1 13471251 HVJUJYFSYHNRDU-OAQYLSRUSA-N 454.979 4.584 0 1 JJAF Cc1c(CC(=O)O)c2cc(OC(=O)CCC(=O)C(C)C)ccc2n1C(=O)c1ccc(Cl)cc1 13862794 QUVLYYZVEMTMNB-UHFFFAOYSA-N 469.921 4.829 0 1 JJAF COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1Cl 40380501 GVGFPQNEINNGIL-DMZKTXOQSA-N 466.386 4.985 0 1 JJAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2cccc(Cl)c2)C1 40974042 OERHFNCWEQCJEZ-NRRYGQPISA-N 494.120 4.670 0 1 JJAF CCCN(CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@H]1CCc2c(O)cccc2C1 43073990 VPRUUPSNGKFQJD-QHCPKHFHSA-N 477.674 4.634 0 1 JJAF COc1ccc(NC(=O)Nc2ccc(-c3ccncc3)c(Cl)c2)cc1N1CCN(C)CC1 45202145 YPWNMVZQDRJTMB-UHFFFAOYSA-N 451.958 4.806 0 1 JJAF CNC(=O)Oc1ccc2cc(NC(=O)c3ccc(OC)c(-c4cccc(OC)c4)c3)c(=O)oc2c1C 72171877 QBUKBOFRSWMANK-UHFFFAOYSA-N 488.496 4.756 0 1 JJAF O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1I 73221285 BCQCONAZRLELLX-WMZOPIPTSA-N 488.291 4.923 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82080906 BODVCLXBVWRTDQ-JOCHJYFZSA-N 496.677 4.763 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(=O)NC)CC(C)(C)O2 82177947 XNDYVKAPMONITG-QFIPXVFZSA-N 497.636 4.720 0 1 JJAF C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@@H]1c1cccs1 103189591 STGWNCHDRNESAZ-ZKANADHPSA-N 451.784 4.781 0 1 JJAF CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1 114349315 RGLSQZGEAOHRTM-IBGZPJMESA-N 494.477 4.958 0 1 JJAF COc1cc2c(Nc3ccc(Br)cc3Cl)ncnc2cc1OC[C@@H]1CN(C)CCO1 117125520 ZJOIMYDGIVGAMA-AWEZNQCLSA-N 493.789 4.507 0 1 JJAF C=CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 141112732 BQQNUYWCLMCSAG-UHFFFAOYSA-N 486.557 4.728 0 1 JJAF O=C1CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c3ccc(Cl)c4F)cc2N1 143594180 VYBTWASEKWQQGN-MRXNPFEDSA-N 453.848 4.687 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1C(=O)N(C)C 169696156 QCWGSHWSXHKGAR-DQEYMECFSA-N 472.541 4.537 0 1 JJAF CCOC(=O)C[C@H]1c2ccccc2CCN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 219727832 NSGCADJYIQMUDE-CUBQBAPOSA-N 499.611 4.533 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 253851646 JUDDTCQAVPIYCO-FRKINWNNSA-N 457.614 4.772 0 1 JJAF Cc1c(Br)cnc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc12 587171470 PMXGNJDGZCVGOQ-UHFFFAOYSA-N 461.316 4.636 0 1 JJAF CN(CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193526 COEUAWTUKIEWQO-VWLOTQADSA-N 455.518 4.710 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(OC(F)(F)F)cc32)[C@H]1c1ccc(F)cc1 587331951 RDWWTSNAJMGWFA-SIKLNZKXSA-N 459.351 4.636 0 1 JJAF O=C1c2cc(O)ccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(O)ccc21 587357535 UICUXOAMNMXLDO-NAKRPHOHSA-N 468.436 4.790 0 1 JJAF CCOC(=O)[C@]1(c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)CC(=O)c2cc(C)cc(N)c2O1 587381748 LANBAJFWZOIDLU-XMMPIXPASA-N 487.478 4.822 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(CSc1nnc(-c4cccc(Br)c4)o1)[C@@H](C2)C3=O 587447936 GMVWUBBYTDWPIF-YCRPNKLZSA-N 473.348 4.806 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)cc1Br 587538184 CVLRZMBDYARQPU-KNQAVFIVSA-N 457.276 4.875 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)O 587540869 RLLZAKXIAJCTNH-BZGUAGMMSA-N 485.286 4.710 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCOc1cccc(I)c1 587567548 DIUIWCQCLBRBRV-UYAOXDASSA-N 488.277 4.796 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572986 UIJXRALDONPEDP-HFZDXXHNSA-N 475.428 4.601 0 1 JJAF CC(=O)CC(=O)N(C(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12)c1ccccc1C 587623398 SEKDDHSWNYTCLP-UHFFFAOYSA-N 467.323 4.576 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccccc2Br)N1 587677789 LZCAMMWLOYOVMK-NSPYISDASA-N 471.164 4.993 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CCN(CC(=O)OCc3ccccc3)CC2)N1 587765911 FBGFTSFMMDQMAU-VOIUYBSRSA-N 475.402 4.619 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)N1 587768122 SVHGAUANIUVJCX-BVZFJXPGSA-N 495.440 4.929 0 1 JJAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587785311 MXJKSRVRKDMKNF-PMACEKPBSA-N 481.961 4.961 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587799620 SYGRQNFPGLHFCV-CMJOXMDJSA-N 462.359 4.505 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587799965 VKLHQIZOPUAZOD-IQMFZBJNSA-N 462.359 4.771 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(Br)c3c2OCCO3)N1 587853379 QNOAGKSDPLTKBP-JVXZTZIISA-N 463.166 4.807 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1cc(Br)c(O)c(OCC)c1 621474211 RFWRPJSMXLDISP-RILMWAFASA-N 468.344 4.755 0 1 JJAF Cc1ccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)nc1 653843977 IKZBBAKCTUNNHS-UHFFFAOYSA-N 498.004 4.938 0 1 JJAF COc1cc(OC)cc([C@]2(c3cccc(OC(C)=O)c3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962574381 USJUZKCBSVABAD-LDLUVENISA-N 491.584 4.815 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1c(Br)c(C)nn1[C@H]1CCCCO1)N(C)[C@H](C)C2 962618901 FEKSFAQPNIFWRG-WHIIXXIBSA-N 464.404 4.636 0 1 JJAF Cc1nc(SC[C@]2(c3ccc4c(c3)CCCC4)N[C@H](C(=O)O)Cc3cccc(F)c32)[nH]c1C 962926650 YNWHMIXZOYHPCL-BKMJKUGQSA-N 465.594 4.679 0 1 JJAF COc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(Br)c1OC1CCCC1 963023126 IFRLFEFUKMSXBF-CMJOXMDJSA-N 471.395 4.922 0 1 JJAF COc1ccc2c(c1OC)[C@]1([C@H]3CC[C@H](C3)[C@@H]1CN1CCCCC1)N(C(=O)c1ccccc1N)CC2 963150670 GMQZDCKMRHFKFG-PTBLFGFCSA-N 489.660 4.712 0 1 JJAF Cc1cc([C@H](C)Oc2cc(C(N)=O)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)on1 1772588448 SEZDGLUDXJWJPX-HNNXBMFYSA-N 494.577 4.576 0 1 JJAF C[C@@H](c1cc(-c2ccc(C(F)(F)F)cc2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772608910 QSTMWFFDBRBBMH-YEJXKQKISA-N 464.394 4.922 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1Cl 1772615618 OJAZAEFTVWVWDE-JOCHJYFZSA-N 497.020 4.687 0 1 JJAF COc1ccccc1-c1nc(C)nn1-c1cccc(C(=O)NCCc2ccc(Br)cc2)c1 1857583924 BGODBAQAOKTOPK-UHFFFAOYSA-N 491.389 4.986 0 1 JJAF CC=C1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21 2356336372 LZNUCWPZLBKGBS-MONROFALSA-N 452.602 4.675 0 1 JJAF CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]2c2ccoc2)[C@@]2(C)[C@@H]1[C@@]13CC(=O)C[C@H]1OC(C)(C)[C@H]3C[C@H]2O 2356467870 HNACKUBOHOKAMO-TXTHGQNJSA-N 468.590 4.565 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)cc1OC 776940 PZEMDOCQINOQNR-LIRRHRJNSA-N 458.942 4.816 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4045601 HREGMOQYISFNRE-BDYUSTAISA-N 471.601 4.646 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4081224 JGBFXRBWZQXUBS-ARNLJNQMSA-N 464.949 4.680 0 1 JJAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(O)cc3)cn1)C2 13491040 ADBNJRUMOMUCOF-MHZLTWQESA-N 474.520 4.735 0 1 JJAF Cc1cc(C)c(N(C)C)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 13801622 LTANWJYONLEBSY-UHFFFAOYSA-N 483.015 4.742 0 1 JJAF C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCc3ccc(F)cc3)C(=O)N21 16032940 KFTHGONTINZKQF-VOIUYBSRSA-N 482.515 4.692 0 1 JJAF biogenic O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccnc1 17196156 SYPKBQIMDNYPFL-MUUNZHRXSA-N 486.019 4.513 0 1 JJAF C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O 20211987 PIDKBQKDTLNYGR-INIZCTEOSA-N 451.448 4.917 0 1 JJAF CCO/C(O)=C1\C(COCc2nnc(C)o2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26477271 UTPJBTMIRVBASG-LOFJQREMSA-N 496.347 4.693 0 1 JJAF CSc1cccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)c1 26576901 IMMIUMBBAGRLIC-FQEVSTJZSA-N 454.573 4.888 0 1 JJAF CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@H](O)c2ccc(F)c(F)c2)C2CCC2)cc1 26639067 LIFVIRORXLNJLW-QFIPXVFZSA-N 459.537 4.747 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@H](c1ccccc1Cl)[C@@H]1C=CCCC1 28818751 AUYZLYFQFBCESA-RLWLMLJZSA-N 466.025 4.915 0 1 JJAF CCOc1csc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1 36089384 RHBLTDJVNDWGHH-UHFFFAOYSA-N 496.036 4.922 0 1 JJAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2S(=O)(=O)c2ccc(Cl)s2)c1 38515983 FOMFZXYSLLFJRP-UHFFFAOYSA-N 489.981 4.995 0 1 JJAF C/C(=C\[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)[C@@H](C)CO 44418697 GEUZMMXOSWUBAU-XWKDZGFSSA-N 462.715 4.795 0 1 JJAF Cc1cc(N(CCN2CCCCC2)CCN2CCCCC2)nc(Nc2ccc(Cl)cc2)n1 45228068 QNPPBQZMPBMPAN-UHFFFAOYSA-N 457.066 4.960 0 1 JJAF C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cn2)CCN1C(=O)c1ccc2cc[nH]c2c1 49021477 AURAUMNYCSFCEU-KRWDZBQOSA-N 458.949 4.870 0 1 JJAF CCN1CCC[C@@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12 58576083 HAIWKIJCKCUAPY-SINAZASISA-N 473.552 4.725 0 1 JJAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1 73163610 UXVXSJBUVDBIMX-VBIIXJCXSA-N 498.671 4.680 0 1 JJAF CC(C)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82082219 YKBRKIWFIXNBHK-LJQANCHMSA-N 492.523 4.856 0 1 JJAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82143450 MXLPPKJYTFJJMM-RTBURBONSA-N 496.652 4.962 0 1 JJAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC 82144833 FMBKCBFIKOZHRA-UHFFFAOYSA-N 484.641 4.914 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@@H](C(N)=O)C4)nc3-c3cccc(C)c3)s2)cc1 82173369 FATJLPFRINJEAV-HXUWFJFHSA-N 485.613 4.953 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Br)cc2)cs1 82194428 PLVYLBPOEUZMBO-BPAFIMBUSA-N 480.472 4.845 0 1 JJAF Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C 84618452 QPHJBQDZTCDVEK-ZHRRBRCNSA-N 463.322 4.964 0 1 JJAF Cc1cc(C(=O)N2CCN(c3cc(-c4ccco4)nc4cc(-c5ccccc5)nn34)CC2)c(C)o1 95569132 RTVDQXPHNPHHKD-UHFFFAOYSA-N 467.529 4.829 0 1 JJAF O=C1[C@@H](Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1 95579316 SRWLICJRDMXXGV-NQSCKRDGSA-N 456.377 4.833 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(CC2CCCCC2)CC1 95864628 ALNHRRJXXLIIAD-VWLOTQADSA-N 496.696 4.568 0 1 JJAF CN(C)CCCCC(=O)Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 96169930 IEYPWZQJFAHALV-UHFFFAOYSA-N 453.652 4.954 0 1 JJAF COC(=O)c1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 96170296 IPQZRBWNDWNNFQ-UHFFFAOYSA-N 461.905 4.752 0 1 JJAF O=C([C@@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1 103231692 NMIILRZYAIUZRW-NRFANRHFSA-N 460.887 4.630 0 1 JJAF O=c1[nH]c(-c2ccc(S(=O)(=O)N(CCC3CC3)c3cc4ccccc4s3)cc2)ns1 115229229 LETWETYCDUCQSO-UHFFFAOYSA-N 457.602 4.709 0 1 JJAF O=S1(=O)CCC(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117686773 LFEZAGQLYZHSRW-UHFFFAOYSA-N 462.579 4.525 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3cccc(OC)c3)[C@H](C(=O)OCC)C(O)=C2[C@@H]1c1ccccn1 169311082 JZICRFZHZSUXKS-VEXUSMLFSA-N 490.556 4.644 0 1 JJAF COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2nccs2)cc1 169696885 PHAKDAHZFLAFIN-OAQYLSRUSA-N 460.559 4.562 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)cc2Cl)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720847 AJOJCKMEUYOPBY-PKTZIBPZSA-N 486.378 4.989 0 1 JJAF CNS(=O)(=O)c1ccc(N2[C@H](C)CC[C@H]2C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 205072988 BIAVCXZCQOKVLE-HZPDHXFCSA-N 487.029 4.903 0 1 JJAF O=C(N[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccnc(Cl)c3)c2c1 221935070 SZKFUZSPMJBMNG-QGZVFWFLSA-N 481.934 4.951 0 1 JJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@](C)(CC(=O)O)[C@@H]4CC[C@]3(C)[C@H]1[C@H]2C 257506532 OTCSBULKTTUVHL-CTRXIVBJSA-N 460.611 4.649 0 1 JJAF endogenous,in-man Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1 261104756 HGKZMIGKXSQCOF-KRWDZBQOSA-N 460.905 4.767 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccoc3C3CC3)nc1-2 586902377 YROQVTHIMDOGTK-UHFFFAOYSA-N 466.480 4.623 0 1 JJAF Cc1c(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)oc2c1[C@H](O)CCC2 586904399 VDUOTPBVBQACMU-GOSISDBHSA-N 457.939 4.955 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(Br)cc(C=O)c3)nc2c1 586982438 XWKHDRAQTOTQRN-UHFFFAOYSA-N 452.102 4.744 0 1 JJAF CC(=O)CC(=O)Nc1ccc(NC(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1 586997905 WQFUAVMLJCNQEK-UHFFFAOYSA-N 477.520 4.853 0 1 JJAF COc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cc1C 587178557 FDPIMGVCYBLPAN-UHFFFAOYSA-N 490.082 4.756 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(F)c(Br)ccc2[nH]1 587181047 LZYUZXGFVNKDHB-ZETCQYMHSA-N 463.092 4.904 0 1 JJAF O=C(Cc1ccccc1)NCCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587228746 QQVHZFZUCURGNL-UHFFFAOYSA-N 466.463 4.735 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(OC(F)(F)F)cc32)[C@H]1c1ccc(F)cc1 587331952 RDWWTSNAJMGWFA-UGKGYDQZSA-N 459.351 4.636 0 1 JJAF CCOc1ccc(NC(=O)COc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1 587388587 FAZCPCZZXSWPBW-DEOSSOPVSA-N 476.529 4.709 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OCc4ccccc4)[C@@H](C(F)(F)F)C1)[C@@H](C2)C3=O 587422527 NZLPFGLHMFIMMV-GWJPWWOOSA-N 461.436 4.545 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]1CC(C)C)[C@@H](C2)C3=O 587438954 RZLXMVSLSWFSDK-WESOCEGPSA-N 477.601 4.864 0 1 JJAF COC(=O)c1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587609795 AFZCNBNPIIMDGP-YJBOKZPZSA-N 461.289 4.706 0 1 JJAF O=C(O)Cc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1OC2 587612083 UASYGRRIDVYMSB-LITSAYRRSA-N 480.472 4.817 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587826046 JNISYBTVGINQLE-FNODVLLQSA-N 466.306 4.657 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 587870693 GQTCKAXFIPIYIV-NYRSABAFSA-N 469.948 4.969 0 1 JJAF COc1c(Cc2cccc3ccccc23)cc(O)n1-c1nn(-c2ncccn2)cc1Br 587940983 QPNAAERIZCRNOH-UHFFFAOYSA-N 476.334 4.674 0 1 JJAF CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 653794522 RJOKENULOPLEAD-DEOSSOPVSA-N 486.653 4.865 0 1 JJAF CNC(=O)c1cc(C)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 653871721 SKAQBDJYUIBMTJ-UHFFFAOYSA-N 450.410 4.643 0 1 JJAF Cc1cc([C@]2(c3cccc(F)c3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)ccn1 962922254 IUVDUTPJZDQZSC-XCZPVHLTSA-N 470.500 4.918 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@H]3c1c(N(C)C)[nH]c2cccc(I)c12 963054700 JFNGPXORDALVPI-JOCHJYFZSA-N 498.368 4.630 0 1 JJAF COc1ccc2c(c1)OCC[C@@H]2[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963140985 JANBYVCHWGEOQC-DCFHFQCYSA-N 474.557 4.601 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)C[C@H](NCCN1CCCC1)CC3 1772604173 KAOFWBILKQDCCQ-XMMPIXPASA-N 484.669 4.716 0 1 JJAF CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2ncc3cc(-c4ccc(Cl)cc4F)ccc32)cc1F 1772621809 ADQIFEHNZMJPGX-UHFFFAOYSA-N 496.322 4.967 0 1 JJAF Cc1cc(=O)n(-c2ccccc2F)nc1C(=O)Nc1ccc(Oc2cc[nH]c3nccc2-3)cc1 1772630520 BMFGCHHPHBJMIF-UHFFFAOYSA-N 455.449 4.553 0 1 JJAF CCc1cc(Cl)c(OC)c(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1 1857599882 WNQLAMRYPGPZKN-UHFFFAOYSA-N 472.029 4.777 0 1 JJAF O=C(O)c1cccc(-n2cc(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)c1 1857744414 RPEWZKGWRNHDEE-UHFFFAOYSA-N 467.329 4.856 0 1 JJAF Cc1ccc(-n2c(COc3ccc(/C=C4/SC(=O)NC4=O)cc3)nc3ccccc3c2=O)cc1 1857773096 ISRBCMFNMZAOHK-HYARGMPZSA-N 469.522 4.597 0 1 JJAF CC(C)CC[C@@H]1C[C@H](Cc2ccc(=N)[nH]c2)C[C@@H]([C@]23CC[C@H](C(C)(C)O2)[C@](N)(CCO)C3)C1 2356294548 CISBFBIUENMTNI-DQKGEKQGSA-N 457.703 4.933 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)O[C@@]5(C(C)(C)O)CC4)CC[C@]23C)OC1=O 2356619774 SVHDHMUOWLYCDS-NMHYQLMJSA-N 496.644 4.711 0 1 JJAF O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1 96940061 WHSQOXMSNUWORU-UHFFFAOYSA-N 467.554 4.979 0 3 JJAF in-vitro CCOC(=O)c1c(SCCN(CC)CC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 1655230 JSUPZBWMSLCKBV-UHFFFAOYSA-N 483.659 4.968 0 1 JJAF CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN3CCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1 28959717 BLWVSAPRRKQRHV-RRPNLBNLSA-N 495.111 4.708 0 1 JJAF C[C@@H]1CC[C@@]2(CC[C@@H](C)[C@H]([C@@H](C)C(=O)c3ccc[nH]3)O2)O[C@@H]1Cc1nc2c(C(=O)O)c(O)ccc2o1 33885846 DXLFHVNETQTLLA-HQFKZPLOSA-N 496.560 4.948 0 1 JJAF in-vitro COc1c(N2CC[C@@H]([C@@H](C)NC3CCCC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34946185 LLSPDVCBZDPWSM-ZIAGYGMSSA-N 486.613 4.546 0 1 JJAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@](CCCC(=O)N2CCOCC2)(c2ccccc2)OC1=O 36140310 QCFDLFQSJCULKM-IXCJQBJRSA-N 495.641 4.711 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CCC2)CC[C@]314 40632217 HFPMSLYRJZWXDH-VIFJTDLLSA-N 457.614 4.859 0 1 JJAF C[C@H](ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](O)Nc1ccc(Cl)cc1 45340051 GINJNLXGJIKTDY-BJOHPYRUSA-N 456.770 4.858 0 1 JJAF CC(C)(C)c1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(S(C)(=O)=O)cc1 71318796 HNQVOJXAYMEWDC-UHFFFAOYSA-N 494.539 4.914 0 1 JJAF COc1cc(Cl)c(-c2c(C)nn3c(NC[C@H](C)NC4CCOCC4)cc(C)nc23)c(Cl)c1 71405050 LFQHATSISOZURQ-AWEZNQCLSA-N 478.424 4.898 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(OC)c(OC)c3)nc(N(C)Cc3ccccc3)n2)cc1 82066385 YORUMVFULRYDHV-UHFFFAOYSA-N 487.560 4.938 0 1 JJAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086068 MZRHUCWCWVVCFL-XMMPIXPASA-N 471.557 4.726 0 1 JJAF CC[C@@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143584 OXRGYWICBFVDQB-MRXNPFEDSA-N 456.587 4.690 0 1 JJAF COc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OC 84854165 WHIXRPRKWSGNHN-UHFFFAOYSA-N 497.599 4.543 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C1 95581705 VMSPODOBYMLFAJ-JOCHJYFZSA-N 474.538 4.650 0 1 JJAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21 95594024 HVARCGCHTAQUHJ-UHFFFAOYSA-N 452.643 4.921 0 1 JJAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1cccc(Cl)c1 95601316 KMFNVYPKPCUEEO-GOSISDBHSA-N 465.800 4.981 0 1 JJAF O=S(=O)(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccc(F)cc1 96174050 NHCREOAPKJGPRM-UHFFFAOYSA-N 498.543 4.671 0 1 JJAF Cn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1C[C@H]1CCCO1 113477952 XCRYLYGBCHEYDB-MTEQBEEASA-N 496.574 4.745 0 1 JJAF CC1(C)OC(=O)N(c2ccn3c(Nc4ccnc5cccnc45)nnc3c2)[C@H]1c1ccccc1 147448437 IUZRFJBOCNMFCW-QFIPXVFZSA-N 451.490 4.893 0 1 JJAF C[C@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169313756 WZARXYOKTSMXLU-RGXPITOMSA-N 477.830 4.647 0 1 JJAF Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(F)c5O)c34)n(-c3ccccc3)c(=O)c12 209024471 XSYSZSQGLRMKHF-INIZCTEOSA-N 495.518 4.750 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@H]2C 253917872 OYLCCQPMKOSHSI-XBLUBOHDSA-N 454.592 4.587 0 1 JJAF COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(Cl)nc5)CC4)c(C)c3)c2cc1OC 299859610 FZVICRCGZXMCHK-UHFFFAOYSA-N 491.979 4.554 0 1 JJAF Cc1c(Cl)ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586950175 RBSPWKVXVSTRTF-UHFFFAOYSA-N 455.923 4.764 0 1 JJAF Cc1ccc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 587009910 CYSWIIJJVJGJEL-FMMZJVGLSA-N 475.974 4.896 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(I)cnc3[nH]2)C[C@H]2CCCC[C@@H]21 587027896 UEQKYSYFBFYFDR-COXVUDFISA-N 492.386 4.699 0 1 JJAF O=C(NC1(c2nc3ccc(CO)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237916 RQORALDCEGRLPM-UHFFFAOYSA-N 469.541 4.600 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(OC(F)(F)F)cccc32)[C@@H]1c1ccc(F)cc1 587326100 AFMSLGISCWGMOZ-GCJKJVERSA-N 459.351 4.636 0 1 JJAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Br)c1OC(F)F 587424247 YGASQEGLXJBYNR-KZULUSFZSA-N 455.251 4.947 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccccc3OCC)c(=O)c3ccccc23)cc1OCC 587670684 GXJVLWXIXIYAMG-UHFFFAOYSA-N 458.514 4.948 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Cl)cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587702222 VXNPICQTFDMXJD-FVINQWEUSA-N 451.723 4.674 0 1 JJAF C[C@H]1CN(CCOc2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)O1 587767755 KMPFNCXAVAVUQV-MJZOOFNFSA-N 477.418 4.700 0 1 JJAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587769910 HAXSARHVFQWKFS-AIYSXCBHSA-N 456.359 4.506 0 1 JJAF CSc1cccc(N2C=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(C(=O)O)=N2)c1 587849047 YWIZPYKISMMCQU-XUSGNXJCSA-N 476.371 4.514 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(CN2CCN3CCC[C@H]3C2)cc1 587863359 HORFPRUSOSNECH-FQEVSTJZSA-N 484.522 4.546 0 1 JJAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3COc3ccc(Cl)c(C(F)(F)F)c3)O2)n1 653706703 KLYOOJACTZGHPZ-DANSYUPJSA-N 477.888 4.810 0 1 JJAF Cc1cc2c(cc1F)[C@@](C)(CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1)NCC2 962092565 NPUDGRNYLTUJEZ-JOCHJYFZSA-N 463.500 4.852 0 1 JJAF COc1cc2c(cc1OC)[C@](C[C@@H](C(=O)O)N1CCCCC1)(c1ccc(Cl)cc1)N(C)[C@H](C)C2 962573738 NXRYDSMXVIPTQB-SXRVJJPDSA-N 487.040 4.806 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(c3ccccc3C(=O)c3oc4cc(O)ccc4c31)N(C)[C@H](C)C2 962577307 YEYHZJWDIXCELG-WQIZZMQYSA-N 455.510 4.868 0 1 JJAF COCCCNC(=O)c1cc([C@@]2(c3ccccc3)c3cccc(F)c3CCN2[C@@H]2CCSC2)c[nH]1 962703705 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458.683 4.779 0 1 JJAF COc1ccc(-n2nnnc2[C@@H](CCc2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 95568941 REOVYWSWZAWMTB-ODNXPGINSA-N 494.643 4.676 0 3 JJAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 198920121 GUUKLSMXPJGBEJ-VXKWHMMOSA-N 488.415 4.514 0 3 JJAF COC(=O)c1ccc(-c2cccc(CN3CCN(c4ncc(Cc5ccccc5)cn4)CC3)c2)cc1 199271320 DGQHVPYLQZITPD-UHFFFAOYSA-N 478.596 4.843 0 3 JJAF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1 768537 QPYNLFXAXZEBOR-RPWUZVMVSA-N 460.574 4.693 0 1 JJAF NC1CCN(Cc2ccc(Cn3c(C4CCNCC4)nc4cc(Cl)c(Cl)cc43)cc2)CC1 3639560 OOLALXQKJJBFEI-UHFFFAOYSA-N 472.464 4.782 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045203 DMDPDISTYRKFJD-QGUTYXHZSA-N 493.607 4.717 0 1 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)ccc1OC 4053916 WSFOBPHZHVVMPU-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055678 WSMGRXGQJWDOHK-HDAAZOAOSA-N 451.325 4.644 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCN(CC)CC 4152056 AUVCUKUFVKMWBW-AHWVRZQESA-N 451.611 4.759 0 1 JJAF O=C(O)Cc1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442086 ZEYKKDIJNGWYAA-GOSISDBHSA-N 465.399 4.525 0 1 JJAF CCN(CC)CCCNc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964587 HXBHSMRZDMRWBV-UHFFFAOYSA-N 473.639 4.517 0 1 JJAF CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2ccccc2C(F)(F)F)/C(=C(\O)OCC)C(C)=N1 29399550 SZNFURSXANNJSK-AZZGVMCLSA-N 469.456 4.840 0 1 JJAF CN1CCN2c3c(cc(Br)cc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 38461338 ZESQNJZGANZOAY-SFTDATJTSA-N 472.402 4.679 0 1 JJAF CN(CCCCOc1ccc(C(C)(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 48998901 BGYIAIXLVPBNMX-AREMUKBSSA-N 472.580 4.533 0 1 JJAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1 49792759 DHXKHAXDIKGJKS-UHFFFAOYSA-N 477.349 4.886 0 1 JJAF Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(ccc(O)c4O[C@H]3c3ccc(O)cc3)[C@H]2O)cc1 58580872 JCGHGXDDMUTYTL-WELLZUMNSA-N 470.477 4.659 0 1 JJAF 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459.453 4.513 0 1 JJAF COc1cccc(C(=O)NC[C@H](c2ccc(C(F)F)nc2)N2CCC(F)(F)CC2)c1Cl 207658207 YTTFPBZTRFSJKT-MRXNPFEDSA-N 459.871 4.883 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1CC[C@H]2C1(C)C 253641019 NRFVHILMGOCPMC-OHKSFHIWSA-N 497.599 4.621 0 1 JJAF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 299878878 JXAUOCRWZJKBRE-MKXGPGLRSA-N 451.571 4.652 0 1 JJAF CC(C)Oc1cc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br 586928592 FCPWLCQIFVWRHF-UHFFFAOYSA-N 472.792 4.587 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@@H]2CCCO[C@@H]2C1(C)C 587239948 PIMLKUMSHVDTBC-AZNYZMOJSA-N 475.899 4.532 0 1 JJAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337942 QCIDICUIRMHEAR-BZNJZZLASA-N 473.541 4.969 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352437 OILGTZFRPQQSOD-AHWVRZQESA-N 450.462 4.748 0 1 JJAF 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COc1cccc2cc3c(nc12)[C@@](C)(c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)NCC3 963055679 JPLAWHRYUNNOPJ-AREMUKBSSA-N 494.517 4.930 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cccn1-c1cc(C)ccn1)N(C(=O)c1ccccc1N)CC2 963159713 RFMFOYQDAQIXTN-MHZLTWQESA-N 468.557 4.568 0 1 JJAF C[C@@]1(c2ccc(-n3cccn3)c(F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174987 GMJDPLHDGDAYGX-XLIONFOSSA-N 453.823 4.546 0 1 JJAF COC(=O)C[C@@H]1CC2=C(CCC[C@]23NCCc2c3[nH]c3ccc(OCc4ccccc4)cc23)O1 963833897 YSLIOVZLDHFLAC-MMTVBGGISA-N 458.558 4.878 0 1 JJAF Cc1ccc2nc(Sc3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)[nH]c2c1 1772596628 AILVIKJBRWGELV-UHFFFAOYSA-N 482.443 4.837 0 1 JJAF CCCC1([C@@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(=O)N(C)C)c2)CCC1 1772624578 HGSARQJYWQRMHV-JGQORNDCSA-N 455.639 4.929 0 1 JJAF CC[C@H]1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)[C@@H](CC)N1 1857619892 YMXGGZUMPVTANX-DOTOQJQBSA-N 472.680 4.965 0 1 JJAF O=C1C=C(Cc2ccc(NC(=O)c3ccccc3)cc2)C(=C(Br)Br)O1 1857744437 YAONMFDUHDAEIF-UHFFFAOYSA-N 463.125 4.924 0 1 JJAF CCC=CC[C@H](OC(C)=O)[C@H](C=C[C@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 2356661792 PQQKAKFNGYAFMM-HJOGWXRNSA-N 468.587 4.598 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2CC=C3[C@@H]4CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@@]4(O)CC[C@@]32C)OC1=O 2356871365 XZYMFAZTSSWKHD-TZNHZGNDSA-N 484.633 4.641 0 1 JJAF O=C1c2ccc(Cl)cc2S(=O)(=O)c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c21 36384295 MQQJRZLRXSPKOQ-UHFFFAOYSA-N 479.985 4.812 0 3 JJAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(=O)NCCCc3ccccc3)c2)C1 61936281 SRYXPISYXMNLFE-JOCHJYFZSA-N 465.594 4.635 0 3 JJAF CCCCn1nnnc1[C@H](CCc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1 72124321 LVWQGHAGKDZNET-DEOSSOPVSA-N 459.598 4.540 0 3 JJAF CSc1cccc(NC(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758498 KZWGYCYJRLQHFH-WIYYLYMNSA-N 469.607 4.823 0 1 JJAF CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 2489352 FUUNDQMQDRIBBB-XMMPIXPASA-N 479.621 4.821 0 1 JJAF Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 2883300 NHTVWFOIXIARGJ-YLJYHZDGSA-N 458.440 4.511 0 1 JJAF O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13493119 VACBVKDJXVLWTI-AREMUKBSSA-N 477.476 4.657 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 22940765 SDFCYOFNWWEZEI-AHWVRZQESA-N 485.047 4.819 0 1 JJAF Cc1c(CCCC(=O)O)c2cc(S(=O)(=O)O)ccc2n1C(=O)c1ccc(-c2ccccc2)cc1 28122417 OKIXAHXBFGQEMF-UHFFFAOYSA-N 477.538 4.959 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 36188583 AFGPVEOKJNPCNZ-TUKOQJPTSA-N 457.659 4.597 0 1 JJAF O=C(O)c1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 40576118 BSNMCUBITGICLN-UHFFFAOYSA-N 469.280 4.570 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72118737 KNGIOGDQNGEKIC-QHCPKHFHSA-N 474.630 4.757 0 1 JJAF O=C(N(CCO)Cc1ccccc1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 73293511 RANIFJWGXNUXNY-HSZRJFAPSA-N 486.399 4.793 0 1 JJAF COCCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccccc2F)n1 82150127 HCIDDGSDAIVQGW-UHFFFAOYSA-N 462.447 4.680 0 1 JJAF Cc1ccccc1-c1nc(N2CCC[C@@H](C(N)=O)C2)ncc1-c1ncc(-c2ccccc2)s1 82177449 UMXCJKQSJFKMDK-LJQANCHMSA-N 455.587 4.944 0 1 JJAF CC(C)c1nc2c(NCCc3ccccc3F)ncnc2n1CCCCOC(=O)C(F)(F)F 82180968 HHKVPRYKVHIXHP-UHFFFAOYSA-N 467.467 4.629 0 1 JJAF CCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccccc1 84687951 CENFSYWBHMGYPH-KCWPFWIISA-N 482.646 4.915 0 1 JJAF COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1 95567338 DCNPZXSAYCIWSI-UHFFFAOYSA-N 479.540 4.627 0 1 JJAF CN1CCN(c2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3Nc3ccccc3)s2)CC1 98082097 OKTGKWQUEQACPP-UHFFFAOYSA-N 494.624 4.814 0 1 JJAF O=C(O)CC/C=C\C[C@@]1(c2cccnc2)[C@@H]2CC[C@H](C2)[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1 100021688 JNYXRQXGZKBJFD-LIDOXZHBSA-N 489.037 4.809 0 1 JJAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)s2)NC1=S 103224201 AYFACRPKIYLFQF-BIRYMOPTSA-N 468.987 4.822 0 1 JJAF COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1 103268623 GZPVISPQPKDZAH-UHFFFAOYSA-N 462.590 4.662 0 1 JJAF CC(C)Oc1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1 113088801 ZCPBQUZISXWQOX-HHHXNRCGSA-N 499.590 4.587 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H](C)c1cccc(C)n1)CC2 144211545 QOTIUVMLGQCYQD-KRWDZBQOSA-N 476.548 4.910 0 1 JJAF COCc1ncccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695804 XUBWTKXRLKFZEM-ZEQRLZLVSA-N 462.571 4.845 0 1 JJAF COc1ccnc(-c2nnc3n2C[C@@H]2CCC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)c1 215984792 SDWUWEKAOFIYDK-YVEFUNNKSA-N 477.874 4.771 0 1 JJAF Cc1cc2nc(O)c3cnn(C4CCCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1 261146278 NYKMZNLSDYYBPH-INIZCTEOSA-N 489.542 4.812 0 1 JJAF COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)Nc4ccccc4C(F)(F)F)c3)nn2)c1 299833755 WHDPTHURPCFRKR-UHFFFAOYSA-N 484.434 4.928 0 1 JJAF CN(CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473144931 FIWYYRPORFLQIE-QPPBQGQZSA-N 497.488 4.644 0 1 JJAF Cc1cc(-c2nc3ncc(I)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586880252 WHLZOZQLAFRELC-UHFFFAOYSA-N 455.255 4.903 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(Br)c(C)nc3[nH]1)C(=O)OC2 586915000 FBLYHCRJZKMCMU-VZUCSPMQSA-N 486.366 4.843 0 1 JJAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586961832 MFILAHHBPPTNKS-LLVKDONJSA-N 472.368 4.836 0 1 JJAF N[C@H](N=O)c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587153257 OTFILMXLOROSPI-OAQYLSRUSA-N 459.510 4.966 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccc(C)cc1 587206844 OXEYCSQKHQYJNR-CQSZACIVSA-N 456.262 4.952 0 1 JJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(I)cc4[nH]3)c2)c1 587232360 REZQCEZPXJKZRU-UHFFFAOYSA-N 467.310 4.785 0 1 JJAF C[C@@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332276 FXAQQXPIFHDSAT-AHWVRZQESA-N 463.461 4.609 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CCCc3nc(-c4cccnc4)ncc32)[C@H]1c1ccc(F)cc1 587337860 MVKZODFEHWRPQA-IGKIAQTJSA-N 453.473 4.974 0 1 JJAF C[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369679 NKOXSRYFVDUEQP-AOYPEHQESA-N 477.513 4.844 0 1 JJAF COc1cccc2c1Oc1cc(O)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611502 SDVDCWQWNAKKRL-WNCULLNHSA-N 470.433 4.823 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OCC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802436 RWXKSNZOGWTBSC-RCDICMHDSA-N 450.348 4.718 0 1 JJAF CCn1cc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)cn1 587868867 VDBAQHPSUBEJKF-UHFFFAOYSA-N 483.376 4.654 0 1 JJAF Cc1ccc(S(=O)(=O)c2ncccc2[C@H]2c3ccsc3CCN2Cc2cccn2C)cc1 962394356 AEIOQCNJJYKFMC-XMMPIXPASA-N 463.628 4.771 0 1 JJAF CC(=O)Oc1cccc([C@@]2(c3ccccc3F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962730132 LVMUAMWDYFGSEW-LADGPHEKSA-N 457.423 4.689 0 1 JJAF COc1ccc([C@]2(c3ccc(OC(C)=O)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(OC)c1 962730290 MTHIUMQEIKMNPJ-ZEQKJWHPSA-N 499.485 4.567 0 1 JJAF COc1cccc([C@]2(C[C@@H]3CCCC[C@H]3C(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731502 SVGWNRMLBGVNBZ-DJCNNZBWSA-N 475.507 4.866 0 1 JJAF COc1ccc2c(c1OC)[C@H](C1(C(F)F)CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808896 UTKYJJZZPCKRIU-JOCHJYFZSA-N 454.473 4.539 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34CCNc3nc(Cl)ccc34)nc(Cl)nc21 963913775 DEVCBPFKDGACNZ-XMMPIXPASA-N 496.402 4.937 0 1 JJAF C[C@H](NC(=O)c1cnn(C)c1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772653008 QDIOPNPNNQKHOM-UUOWRZLLSA-N 480.559 4.503 0 1 JJAF COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc1OC 1857546467 AOOLOSMJMYXONW-MDZDMXLPSA-N 485.993 4.969 0 1 JJAF COc1cc2c(cc1OC)-c1nc3ccc(Br)cc3c(NCCCN3CCOCC3)c1C2 1857568093 PSFAZCADYFURCT-UHFFFAOYSA-N 498.421 4.720 0 1 JJAF O=C(Nc1ccc(F)cc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 1857650850 WEGFYDRTTOAMDC-QFIPXVFZSA-N 462.525 4.523 0 1 JJAF CC(C)(C)n1nnnc1[C@@H](c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)C1 1857656556 QYTVJBAYBZGPHP-OAQYLSRUSA-N 465.399 4.820 0 1 JJAF CCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(C)c4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21 1911576830 QQOWDADZZIZEDA-VWLOTQADSA-N 482.584 4.873 0 1 JJAF COc1cccc2cc(-c3ccc(OCC(=O)N(C)C[C@@H]4CCCN5CCCC[C@@H]45)cc3)c(=O)oc12 2356558132 MYGZERZEQIKAKD-DHLKQENFSA-N 490.600 4.570 0 1 JJAF CCOC(=O)c1csc([C@H](CSCc2ccc(OC)cc2)N2C(=O)c3ccccc3C2=O)n1 1634823 PTAAZYBMBXUBEG-FQEVSTJZSA-N 482.583 4.599 0 1 JJAF COc1cc([C@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2137959 FSDQQMWAVODHIT-ONOMSOESSA-N 489.616 4.651 0 1 JJAF biogenic CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4206517 HMFHIYJXEWPIHR-PZJWPPBQSA-N 452.357 4.682 0 1 JJAF O=C1Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 14887097 YOJXOIWMUVWNAB-WZUJMHPGSA-N 496.471 4.724 0 1 JJAF endogenous,in-man Nc1nc2ccc(C(=O)c3ccccc3OC(F)(F)F)cn2c1C(=O)c1c(F)cccc1F 14945549 QKSPSTLAHSVWOT-UHFFFAOYSA-N 461.346 4.555 0 1 JJAF COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc12 16042267 WBOGNORRRVMTBD-HXUWFJFHSA-N 455.507 4.718 0 1 JJAF biogenic CCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC 26377221 ZLYYVYZJCKQQNY-UHFFFAOYSA-N 470.474 4.507 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1C(F)(F)F 28128903 GMRIQTRWKFWFGF-OXTHUFEASA-N 469.481 4.924 0 1 JJAF COC(=O)Cc1ccc(COc2ccc3cc([C@@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28335709 GMYMOUHNOWZKMI-WTYVLRPYSA-N 457.574 4.870 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 34801039 ZLUKFUCCMBNVOG-LJQANCHMSA-N 453.533 4.726 0 1 JJAF COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1 53243115 KEKBJZCIAKJLAZ-UHFFFAOYSA-N 484.434 4.928 0 1 JJAF O=C(Nc1cccnn1)N1CC(/C=C\Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1 64264816 RHHTZMPLSHSVIO-BHQIHCQQSA-N 455.440 4.945 0 1 JJAF NCCN(Cc1ccccc1)C[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72142472 PRCRLFPKAJXCSX-SFHVURJKSA-N 457.418 4.767 0 1 JJAF COc1cc2nc(NCc3ccc(F)cc3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82124908 PCRPDSUPZPTUDC-UHFFFAOYSA-N 462.481 4.739 0 1 JJAF COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144070 SUJYDTFLEQEVMC-UHFFFAOYSA-N 468.598 4.788 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCCC3)c(-c3ccccc3F)n2)cc1OC 82152432 YOUUIFUZVNOACP-UHFFFAOYSA-N 478.568 4.605 0 1 JJAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCCCOc3ccccc3)C2)C1=O 82155349 OIDMPIGNWLCSPG-PKTZIBPZSA-N 492.616 4.704 0 1 JJAF COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(OC)nn23)c(OC)c1 84740196 JINWZKYMIOVZFM-UHFFFAOYSA-N 495.620 4.817 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(F)c1 95582103 SJEMJCSNBLTLBB-UHFFFAOYSA-N 450.904 4.919 0 1 JJAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC[C@@H]4CCCNC4)c(C)c3oc2=O)ccc1O 95596439 IFSDSGNRLGATJY-LJQANCHMSA-N 476.573 4.946 0 1 JJAF Cc1cc(Cl)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C 103186479 BENHYJBNKYHSEG-UHFFFAOYSA-N 456.711 4.644 0 1 JJAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(-n3c(=O)oc4ccccc43)c2)cc1 113543359 AEHQLZRGGMTEMV-SFHVURJKSA-N 450.498 4.840 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cccc3c2CCN3)C1 114097399 QOIBAVRKDHWIOK-JOCHJYFZSA-N 498.067 4.976 0 1 JJAF CC1(C)c2[nH]nc(Nc3cc(Cl)nc(Cl)n3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 115991702 CXTHODJHGHVHGD-TZMCWYRMSA-N 458.353 4.567 0 1 JJAF CCCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 136620799 UZQNGBFDVIITDF-UHFFFAOYSA-N 476.792 4.891 0 1 JJAF Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)s1 142452259 AOZSMPRYQYZXQG-PKTZIBPZSA-N 491.078 4.667 0 1 JJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169694930 ZXHVYLALSHYKMP-DHIUTWEWSA-N 460.530 4.685 0 1 JJAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@H]2CCCN(CCOc3cccc(Cl)c3)C2)c1O 169729220 QIVVWMIZGFPBPX-IBGZPJMESA-N 484.980 4.798 0 1 JJAF CCOC(=O)N=[S@](C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206888619 VQAYFOJQHDLFNL-MGBGTMOVSA-N 476.505 4.928 0 1 JJAF C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(CCN)c[nH]c4c3)C[C@@H]1[C@@H]2C(=O)OC 238746251 ZOBHQOIVLKIBTQ-VCCYIASSSA-N 496.655 4.894 0 1 JJAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261181019 WCNXRFKEDHKCLC-FQEVSTJZSA-N 450.905 4.728 0 1 JJAF CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CCC(CC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)NCCN(CCN)CCN 299846911 KKWDSUDAVITOOA-JRQWNXCRSA-N 460.795 4.869 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299874284 BCVILJFBDNPAFF-BLRMNJQFSA-N 480.348 4.517 0 1 JJAF Ic1cccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12 586967154 XTMQGLGRQFTEIY-UHFFFAOYSA-N 487.370 4.977 0 1 JJAF CCOc1n[nH]c(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1Br 586979476 NIOISHUPKCDVLP-UHFFFAOYSA-N 454.044 4.896 0 1 JJAF COc1cc(OC)cc([C@]2(c3c(N)sc4c3CCCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587450065 DFSQYMVIAJVXAT-HRFSGMKKSA-N 477.582 4.926 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccn(S(=O)(=O)c3ccc(C)cc3)c1)CC2=O 587487205 NDTHZYLDFYWTSE-VWLOTQADSA-N 453.560 4.962 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546870 KEOXEZYROVLLSF-XXBNENTESA-N 458.388 4.831 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)cc(I)cc1F 587567557 DOMVYJOHHRZPHF-FXAWDEMLSA-N 480.204 4.978 0 1 JJAF COc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2-c2nc3ccccc3n2C)cc(OC)c1OC 587651027 ZJVISAFMNNLCKT-UHFFFAOYSA-N 491.569 4.818 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(O)cc2I)N1 587738693 QEYOYAMZXSGIJC-VPTHRUTESA-N 462.100 4.522 0 1 JJAF Cc1ccc([C@@]2(c3ccc(CC(=O)O)n3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587753486 JFWKMPZBBUUSID-OWJWWREXSA-N 471.370 4.688 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587801178 JHZRBIVJSZTGAO-JLCFBVMHSA-N 450.348 4.938 0 1 JJAF O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1ccc(Cl)cc1 653759947 IHEMRHTUAUOZCT-UHFFFAOYSA-N 457.965 4.711 0 1 JJAF CC(=O)c1ccc2c(c1)[C@H](c1cnc(C)n1-c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630517 SDGJOBGYPHCJIC-LADGPHEKSA-N 475.545 4.719 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cnc3[nH]ccnc1-3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682066 YNPGERIEULNAOD-QFIPXVFZSA-N 482.462 4.733 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2ccc(I)cc2)NCCc2c(C)ccnc21 963076261 SVCDOBSRGJOZNK-QFIPXVFZSA-N 478.374 4.507 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(C1)CC1(C2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963178402 JUMIJEMVUGHRES-YJPTXTSQSA-N 474.907 4.574 0 1 JJAF CSc1ccc([C@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(Cl)c1 963234908 RMTNHYABJUOPRU-QPPBQGQZSA-N 470.978 4.708 0 1 JJAF CN1CCN(c2cccc(Br)c2[C@@H]2c3cccc(Br)c3CCN2C)CC1 963269070 FFAROAMYPOQUQG-NRFANRHFSA-N 479.260 4.541 0 1 JJAF CCC(CC)[C@]1(c2ncco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419652 VEYOVFFWKHFYOF-WXVAWEFUSA-N 457.530 4.987 0 1 JJAF Cc1nn(C)c2nc(Cl)c([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cc12 963452813 ZRDMMTFOBLSAIA-GMAHTHKFSA-N 499.958 4.653 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1cccc(F)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807645 KYMQFKYFBIZVET-MUUNZHRXSA-N 472.516 4.855 0 1 JJAF NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNCc4cnn[nH]4)ccc23)c1 1857582770 BNWXLHKTVKMDRF-UHFFFAOYSA-N 472.540 4.693 0 1 JJAF CC(=O)c1cccc(N(CCO)c2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1 1857608065 KHNUPLUQJFLSLN-UHFFFAOYSA-N 458.609 4.893 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)[C@@H](O)C[C@]23C)OC1=O 2356324314 IWULFPXTAXSAEF-SZJISGKZSA-N 496.644 4.567 0 1 JJAF CCCCCC[C@](C)(O)[C@H]1Cc2c(cc3c(c2OC)C(=CCn2ccnc2)C=C(C(=O)OCC)O3)O1 2356747993 LQJMEISMSMQZLN-YWEHKCAJSA-N 496.604 4.840 0 1 JJAF CCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2 95570505 UCWGLTYNVMOYCJ-RUZDIDTESA-N 487.575 4.870 0 3 JJAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 772151 WAFCDADWXVRWFH-SLQPCKNISA-N 487.987 4.836 0 1 JJAF CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 776042 PJILNWUXCVZLBW-IBGZPJMESA-N 463.500 4.851 0 1 JJAF CCCCc1cn(-c2c(C)cccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1 1538533 VBBGBAVUHFREAM-UHFFFAOYSA-N 479.588 4.889 0 1 JJAF Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12 13641490 GTRFRQNGOFKNHP-UHFFFAOYSA-N 461.610 4.948 0 1 JJAF Clc1ccc2c(NCCCN3CCN(CCCN(CC4CC4)CC4CC4)CC3)ccnc2c1 22453608 NJVDETRDEAELLF-UHFFFAOYSA-N 470.105 4.820 0 1 JJAF CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCC2=O)c1 38577753 ZUHGWKKVGZYBPH-WUFINQPMSA-N 491.676 4.561 0 1 JJAF CN1CCC(N(C)c2nc3ccc(NC(=O)CCc4ccc(C(F)(F)F)cc4)cc3[nH]2)CC1 40428810 SVPGKIAPCUEBCL-UHFFFAOYSA-N 459.516 4.683 0 1 JJAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C 49072015 GYYAJGUBSPVKPD-PDIWNELESA-N 478.662 4.766 0 1 JJAF O=C(NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1F 72102243 GMMGHWGXPLNESA-QFIPXVFZSA-N 460.887 4.531 0 1 JJAF CCOc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209463 XPHNVKUIAPRYIF-XMMPIXPASA-N 474.605 4.616 0 1 JJAF COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21 84615178 FZQJQWGWGPOIFR-UHFFFAOYSA-N 482.458 4.725 0 1 JJAF CN(CCCc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88260978 ZWZBYRFAGDXXOP-JWQCQUIFSA-N 461.071 4.544 0 1 JJAF CC(C)(CN1C(=O)c2ccccc2[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccccn1 95557160 UFLHOUABHDPNNS-JOCHJYFZSA-N 483.490 4.771 0 1 JJAF COc1ccccc1NC(=S)N1CCC[C@@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 95596985 QHVYWCYCQJSKHP-HXUWFJFHSA-N 482.581 4.543 0 1 JJAF COc1cc(Br)c([S@@](=O)Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC 95602582 YRQDHUJFVTYGTB-GMYLUUGSSA-N 488.831 4.510 0 1 JJAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1 101657571 LRKGQBKBMALHOE-XGAFWQRZSA-N 483.538 4.587 0 1 JJAF COc1ccc(N[C@@H]2Oc3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]2C)OCO4)cc1 105524147 XWPTTYCGUZLNFK-WGNCFPALSA-N 465.502 4.745 0 1 JJAF Cc1cccc(S(=O)(=O)N[C@@H]2C[C@@H](c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1 145356197 BZBMYZGUDODILV-WMZHIEFXSA-N 498.693 4.730 0 1 JJAF Cc1ccc(-n2nc(C3CCN(C4CCCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145896136 HUXQDEBKSBWFAQ-UHFFFAOYSA-N 483.620 4.988 0 1 JJAF CCOC(=O)CCC(=O)Nc1cccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)c1 169346307 GQXWKQPMXXMELT-UJCCJREASA-N 490.644 4.975 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CCC2)CC[C@]341 195147430 HFPMSLYRJZWXDH-HAYQXXOZSA-N 457.614 4.859 0 1 JJAF COc1cc(O)c(Oc2cc(OC)c(-c3c(OC)cc(OC)cc3OC)c(OC)c2)c(OC)c1 238738288 VQHLYJZYAYLJBS-UHFFFAOYSA-N 472.490 4.912 0 1 JJAF O=S(=O)(c1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1)C(F)(F)F 586915590 OOBRCMIBOISZEW-UHFFFAOYSA-N 462.405 4.625 0 1 JJAF Nc1cc2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c2cc1N 586948146 DETLVLYPHYNWDT-UHFFFAOYSA-N 471.542 4.987 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C[C@@H](C)O1 586969284 VNCCAOHDTWOORS-CHWSQXEVSA-N 485.516 4.734 0 1 JJAF COC(=O)[C@@]1(c2ccc(F)cc2)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586987317 CYJBGTKSMAMUPI-NDEPHWFRSA-N 453.469 4.891 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 587049191 QCLSKJYNQKOBEJ-BQYQJAHWSA-N 466.904 4.932 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(F)cc1 587169662 GFHGICNQFHSUOH-MRXNPFEDSA-N 495.761 4.581 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Br)c(F)ccc2[nH]1 587180040 CLVXGBHZVOPXBE-ZETCQYMHSA-N 463.092 4.904 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587192038 QVOORVRWDLMABN-QGZVFWFLSA-N 460.328 4.980 0 1 JJAF CN1CCN(c2ccc3nc(CCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)[nH]c3c2)CC1 587194930 ZWVQFPRRTCUNDW-UHFFFAOYSA-N 495.627 4.738 0 1 JJAF Cc1ccc([C@@]2(C(C)(C)N3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587599035 YNMVEYOVFAJZBA-UFHPHHKVSA-N 459.542 4.669 0 1 JJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(N)c1Br 587679619 RESCJNGBGIEVFQ-YYSFKGJASA-N 458.169 4.739 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587691624 HAYDGYGNZYUWSD-WVDJIFEKSA-N 489.168 4.805 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587769626 YQZHFHINLFYSPY-UPCLLVRISA-N 475.402 4.777 0 1 JJAF COC(=O)CCC[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811101 VDAFIDJARYFCBO-PEBXRYMYSA-N 450.348 4.718 0 1 JJAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C(F)(F)F)cc1 653887161 WMQJZMTXHWMKFS-UHFFFAOYSA-N 454.832 4.587 0 1 JJAF CS(=O)(=O)c1cccc(N2CCN(Cc3ccc(C(F)(F)F)nc3)[C@H](c3ccccc3)C2)c1 653887481 CTCGRQVHZGKQJF-QFIPXVFZSA-N 475.536 4.567 0 1 JJAF C[C@]1(c2ccc(OCC(=O)N3CCCC3)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962633087 HACGNIPVIKOKKM-DHIFEGFHSA-N 481.640 4.698 0 1 JJAF Cc1cc(F)ccc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12NCCc1c(C(=O)O)cccc12 963128450 AINZQMXXPZJTDC-ATIYNZHBSA-N 454.542 4.598 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177671 KGEAVTPRWPGQBY-RRBXVBTKSA-N 462.896 4.620 0 1 JJAF CCN(CC(=O)NC)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12 1772610659 PCTFQZIHAQNCAM-UHFFFAOYSA-N 494.821 4.622 0 1 JJAF CCCC[S@@](=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N 1772649883 DDVTXKLEPJCEAF-WJOKGBTCSA-N 473.645 4.948 0 1 JJAF COc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 1857609965 OBMAVWKQHQVNAR-UHFFFAOYSA-N 471.601 4.827 0 1 JJAF Cc1ccc(CNC(=O)[C@H]2OCC(=O)N(c3ccc(F)c(Cl)c3)[C@@H]2c2cccc(F)c2)cc1 1857642285 DSYASQJCYYZEMH-RPWUZVMVSA-N 470.903 4.716 0 1 JJAF COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4C2=C(N3CCCCC3)N[CH]C=C2)cc1 2356814384 CYFBGSLBXCKLJF-FQEVSTJZSA-N 499.543 4.586 0 1 JJAF CCCC(=O)OC[C@H](C)[C@@H]1CC=C(C)[C@@H]2C(=O)C[C@](C)(O)[C@H]3CC[C@@](C)(OC(=O)CCC)[C@@H](O3)[C@H]12 2356829780 JBUTVKDHJGPOBF-WEJRCTJMSA-N 492.653 4.538 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2OC)c1 770310 CGRRCLFNMDFFHS-BDYUSTAISA-N 473.573 4.568 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1ccc(OC)cc1)CC1(CCCCC1)O2 777554 CRTNDSGFYPOUBZ-XUZZJYLKSA-N 452.595 4.512 0 1 JJAF CC[C@H](C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 1641768 JNMJGCYSFIMIPY-NRFANRHFSA-N 451.586 4.728 0 1 JJAF CCOc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)NCCCN1CCCC1=O 4320553 YBCBRDHQKRBTDC-UHFFFAOYSA-N 467.953 4.803 0 1 JJAF Cc1cc(C)cc(CC(=O)N(C)C[C@@H](c2cccc3c2OCO3)N2CCC(N3CCCCC3)CC2)c1 13835134 BHHPPHSTDDDXDM-MHZLTWQESA-N 491.676 4.725 0 1 JJAF CCOc1ccc2nc(N3CCC[C@@H](C(=O)NCCCN4[C@@H](C)CCC[C@@H]4C)C3)sc2c1 15943777 BCLKQHHNVNWSIB-SLFFLAALSA-N 458.672 4.681 0 1 JJAF CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CO[P@](=O)(O)C[C@H](O)CC(=O)O 26667805 HJIFTSXYTJEVAA-QGZVFWFLSA-N 467.474 4.846 0 1 JJAF COc1cc(OC)c(-c2cc(-c3ccncc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1OC 28472338 JNFCAZNCHKHJGS-UHFFFAOYSA-N 483.572 4.558 0 1 JJAF Cc1ccc(N2CCN(CCNCc3cc(-c4ccccc4C(F)(F)F)no3)CC2)c(C)c1 28641020 SQEFMAJJBYCCFF-UHFFFAOYSA-N 458.528 4.889 0 1 JJAF CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 29220382 NSDNSKZEYQJJAH-OCEACIFDSA-N 466.603 4.578 0 1 JJAF O=C1C[C@@H](C(=O)O)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 29463781 LPZJRXGKARUVCP-SANMLTNESA-N 455.466 4.811 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3)c3ccccc32)CC1 36089353 VKFAOBDNOUTZCC-UHFFFAOYSA-N 463.944 4.601 0 1 JJAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccc(-c3ccccc3)cc21 36331968 WIBAMMUCSUETLG-WIOPSUGQSA-N 456.571 4.820 0 1 JJAF CC(=O)NCCn1c(=O)c(-c2ccc(C)cc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)cc21 40957136 DDSXQYZPRHWCRJ-UHFFFAOYSA-N 496.398 4.822 0 1 JJAF C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CC[C@H](O)C2)cc1Cl 42989681 KSZQDCYDVPKHGA-WBVHZDCISA-N 497.020 4.522 0 1 JJAF O=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 43122228 GSABPLXEDGVPNJ-IJMNMRELSA-N 485.603 4.778 0 1 JJAF CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)nc2)cc1)C(=O)O 72126086 YLFIUCOZTQSMPI-NRFANRHFSA-N 468.460 4.510 0 1 JJAF C[C@H]1C[C@@H](C)CN(CCNC[C@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1 72181888 NOYCFNCCVAVTTJ-IYOUNJFTSA-N 463.466 4.873 0 1 JJAF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(F)cc3)n2)C1 82140863 RKNCBWCYWQXUIU-ROUUACIJSA-N 450.533 4.877 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccco2)n1 82141846 AWPLXPDEAVXYLN-LPHOPBHVSA-N 450.539 4.674 0 1 JJAF CC[C@H]1Cn2c(c(NCc3cc4ccccc4o3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207324 ACWZHQMHNSLWOT-NRFANRHFSA-N 466.541 4.774 0 1 JJAF COc1cc(S(=O)(=O)c2cccc(OCc3ccccc3)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 100633120 XKTOKRVNJRLCMK-NTKDMRAZSA-N 488.609 4.948 0 1 JJAF Cc1cc(-c2nnc(N[C@H]3C[C@H](O)C3)o2)nc2c(C(C)(C)C)cc(OCC(F)(F)F)cc12 103259527 GBSAGRHFWRLXFE-BETUJISGSA-N 450.461 4.767 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1 146770796 MCWYHGUOTIIIQN-UHFFFAOYSA-N 471.619 4.993 0 1 JJAF CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)c(Cl)c1 146825087 WLVBJQUVPORFNZ-UHFFFAOYSA-N 498.008 4.603 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@@]341 169359536 JUDDTCQAVPIYCO-UUZMWOETSA-N 457.614 4.772 0 1 JJAF COCc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2coc(C)n2)cc1 169696039 FVJSDMZRKNWBMA-RPBOFIJWSA-N 460.530 4.685 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc(OC(F)(F)F)cc3)c2)c2cncnc21 169707890 IDZANVDEVBOVPX-UHFFFAOYSA-N 469.423 4.789 0 1 JJAF COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(C1CCC(NC(N)=O)CC1)C(=O)C2 169708273 JJIDFPDJFTUZLI-FGJIOPLASA-N 486.012 4.589 0 1 JJAF COc1cccc2c1c1ccccc1n2CCOc1ccc([C@H]2NC(=O)N=C(C)[C@H]2C(=O)O)cc1 169720053 CGZHUYAGSGSRRT-ILBGXUMGSA-N 471.513 4.808 0 1 JJAF COc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1OC(F)(F)F 220970269 YIOWPTZTCBFBHZ-MRXNPFEDSA-N 451.420 4.739 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC 299882060 PCPFQFIYJYFODA-YXKCNPBCSA-N 483.561 4.643 0 1 JJAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 586925532 GNBNXEOADZVFIP-UHFFFAOYSA-N 464.387 4.820 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(OC(F)(F)F)ccc4[nH]3)cc2)cc1 586943947 KHEXYHOYYUAZBG-UHFFFAOYSA-N 489.475 4.810 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586960930 QYYXDHNRKJVQOZ-JGCGQSQUSA-N 481.643 4.632 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(C)cc(Br)c2[nH]1)c1ccc(Br)cc1 586986446 XQOPJMQYCZOMKV-OAHLLOKOSA-N 451.162 4.816 0 1 JJAF O=C(O)[C@@H]1[C@H](c2nc3cccc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012782 ZILCCELLWLSXGU-JRXORCGPSA-N 476.958 4.898 0 1 JJAF COc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587542894 ZBHIFCLVLRINQI-XMSQKQJNSA-N 456.292 4.744 0 1 JJAF COc1cc2c(cc1Br)CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545475 MRDYEKXZIYEJNR-NZQKXSOJSA-N 453.288 4.967 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579927 ARVVAJNTQZXJTA-VDCVCMFOSA-N 481.545 4.529 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)c1cccnc1 587586287 JZLNGABWYAPPIC-OZXSUGGESA-N 469.449 4.718 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCN1CCCCC1 587597034 UCSAMWRFSBYLOR-LSYYVWMOSA-N 475.541 4.968 0 1 JJAF CS(=O)(=O)c1ccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)cc1 587605322 CEJZBOWMEWZAJT-JYFHCDHNSA-N 473.506 4.561 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(F)c2I)N1 587739719 VNORRYLXZITUTB-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)N1 587765962 LMVQTJXYQRELOA-PEBXRYMYSA-N 469.395 4.508 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792150 ANXZPMVUWXIMBJ-FYSMJZIKSA-N 476.386 4.814 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(OCCC(=O)O)cc2)N1 587795141 QTQAZNXYTHTVFR-JLCFBVMHSA-N 450.348 4.824 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799908 UVGADJDTFCBFIC-NPMXOYFQSA-N 462.359 4.771 0 1 JJAF Cc1ccc([C@]23C[C@@]4(N[C@H](C(=O)C(F)(F)F)Cc5ccccc54)C(=O)N2c2ccccc2N3)cc1 962764275 LCOIQPXCXMZBBF-MZBJOSPHSA-N 477.486 4.551 0 1 JJAF O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(NC3CCN(c4ccncn4)CC3)cc12 1772607331 BWFJDYBOESTXGX-TWKHWXDSSA-N 470.558 4.870 0 1 JJAF CC1=C([C@H](C)C(=O)N(C)CCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857636966 UKUJGKTXJSJBGP-WJKTWGCYSA-N 468.638 4.937 0 1 JJAF C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c(=N)c5)s4)nc4ccccc43)C2)C1 1857762868 WPFZWTKQXNTKQJ-UHFFFAOYSA-N 498.612 4.564 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)Nc1ccc(F)cc1)CC2 1857769256 JAJQSQWGUCNWOC-FQEVSTJZSA-N 494.519 4.696 0 1 JJAF CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 2356330288 HXIWIJLQILMUQA-WFHHURNRSA-N 466.622 4.640 0 1 JJAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2 95568818 NMOFAARRZYYHKR-RYKXYIBWSA-N 494.632 4.578 0 3 JJAF Cc1cccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)cc2)c1 2111891 JJIOVBSEFTVSRH-MUUNZHRXSA-N 464.525 4.969 0 1 JJAF biogenic COc1cc([C@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccco2)ccc1OC(C)C 9546239 WWLSZLMFSKJGJI-WNEJPSKBSA-N 454.567 4.566 0 1 JJAF CCN(CC)[C@@H](C)/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964866 VTQLLWQJNSFYDS-OUFNUQFJSA-N 456.608 4.808 0 1 JJAF CN1C2=CC=CN(CCc3ccc(OCc4ccccc4)cc3)C2=Nc2ccccc2S1(=O)=O 28637410 MURMMINFAKKMMY-UHFFFAOYSA-N 471.582 4.886 0 1 JJAF CCN(CC)CCCNC[C@@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cccs2)cc1 29131590 SAJNFOCAPAOFHO-UFHPHHKVSA-N 482.690 4.998 0 1 JJAF Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(CNc4ccccc4)cc32)n1 29134399 GHRWSJSUKAHIMH-UHFFFAOYSA-N 456.594 4.612 0 1 JJAF CC(C)Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2 38210855 YJPWCVBJBWSWSU-UHFFFAOYSA-N 453.656 4.697 0 1 JJAF Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1 45366459 WVXVZSIOYIMDMF-SFHVURJKSA-N 479.544 4.722 0 1 JJAF O=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1 72136288 KXYYTQSPIIGMJY-FSSWDIPSSA-N 482.968 4.989 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82083535 JWXNNWAEYQVPKW-FQEVSTJZSA-N 464.610 4.632 0 1 JJAF COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NCCCOC(C)C)c2cc1OC 82137121 CJWCAVQMWFWPAY-UHFFFAOYSA-N 484.597 4.546 0 1 JJAF CCN(C)c1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144944 SEOOPCKLJGZDLO-UHFFFAOYSA-N 478.593 4.676 0 1 JJAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95874125 VIZHJISNSIYMSS-VJGNERBWSA-N 459.565 4.949 0 1 JJAF COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3COc4cc(Oc5ccccc5)ccc4C3)o2)n1 169336451 XVSPGYWTOUYLIQ-KRWDZBQOSA-N 456.454 4.750 0 1 JJAF COc1cc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)ccc1F 169337431 XPLUYCCTYCFDPK-YRNVUSSQSA-N 495.503 4.752 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C4CCCC4)[C@H]3c3ccccc3OC(C)C)cc2)no1 169696487 DWTYUMIFNLZGBU-DNQXCXABSA-N 487.556 4.865 0 1 JJAF COC(=O)N1CCC(c2nc(-c3cc(C(=O)N4CC(c5ccc(C#N)cc5)C4)ccc3C)c(C)[nH]2)CC1 219033469 YVANFJIQELQAOU-UHFFFAOYSA-N 497.599 4.751 0 1 JJAF COc1cc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1Cl 586935346 HVXSGJQLNJODSF-OAHLLOKOSA-N 454.017 4.614 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C[C@H]2CCCC[C@@H]21 586958574 HHCRSGNMZNFBEM-KCXAZCMYSA-N 479.375 4.554 0 1 JJAF Cc1ccc(-n2ccnc2SCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c(C)c1 586966152 HOEPQEFRPQUVCI-UHFFFAOYSA-N 457.563 4.717 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587088162 JSZZMCJMAFYCFR-CQSZACIVSA-N 452.914 4.767 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)OCO4)(c1c(N)sc4c1CCCC4)[C@@H](C2)C3=O 587450008 CWGOEVQSYLGAIB-MRDQGFSESA-N 461.539 4.638 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C(=O)OC)(c1c[nH]c3ccc(Br)cc13)CC2=O 587459359 OJRMUUPMZTYNIM-QFIPXVFZSA-N 458.308 4.622 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(I)cc1)CC2=O 587472050 PDBKVORSSTXNCR-NRFANRHFSA-N 479.314 4.702 0 1 JJAF CN(C)/C=C\c1nc(O)c(Br)cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587504328 RFNAXUWNAQRKMF-ZXEGGCGDSA-N 457.368 4.841 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)c1cccnc1 587586285 JZLNGABWYAPPIC-BVAGGSTKSA-N 469.449 4.718 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)c1 587588096 OXSVEZXCBKLBND-BVAGGSTKSA-N 453.450 4.944 0 1 JJAF O=C(O)c1ccc([C@@]2(Cc3ccccn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587589375 VCPXLVUUUHMYET-YIXXDRMTSA-N 453.450 4.585 0 1 JJAF O=C(c1cn2cc(C(F)(F)F)ccc2n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658891 UPCVWZFHSQKRFP-UHFFFAOYSA-N 452.367 4.558 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C1CC1)c1cc(F)c(F)cc12 587728399 FIWAZUFJWGFNLZ-STFLBKPXSA-N 479.296 4.595 0 1 JJAF CCCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc21 587731037 JTLPSKMKRNFKAY-AMXDTQDGSA-N 463.322 4.704 0 1 JJAF COc1cccc(OC)c1CN1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587769340 OZYBINGJSFKJCH-OAHLLOKOSA-N 463.391 4.631 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587771809 XUCKZXJTMKLOEW-NPMXOYFQSA-N 475.402 4.991 0 1 JJAF O=C(Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)OCc1ccccc1 587782900 ZWBLZPHJSFPIJZ-UHFFFAOYSA-N 489.475 4.668 0 1 JJAF COc1ccc(C=O)cc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587787180 KXSQKELZXUTEEN-UHFFFAOYSA-N 475.448 4.871 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587790936 KIEUPZPTUZCPIF-GIPWTMENSA-N 461.331 4.878 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(CC(=O)O)ccc12 587828230 NSFPFIKQBIEFEN-ZJWNCGCPSA-N 480.333 4.586 0 1 JJAF O=C(NCCCCNC(=O)C(c1ccccc1)c1ccccc1)c1coc(-c2ccccc2O)n1 653754308 IFWZYANWSDIBBB-UHFFFAOYSA-N 469.541 4.506 0 1 JJAF O=C(O)c1cccc([C@]2(Cc3ccccc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962647056 ULFYWYXDLJNPRL-WDYNHAJCSA-N 466.537 4.518 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(C(=O)c4ccccc4N[C@H]3c3ccccc3)N12 962664703 KEQRSJJBXJZOMY-TUMTZTIRSA-N 463.537 4.578 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)c2ccsc2CCN1Cc1cccnc1 962996021 NZDJPISJQJGGPY-MHZLTWQESA-N 456.567 4.730 0 1 JJAF CC(C)(C[C@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21)C(=O)O 963240125 XZUUAKNZKUNPQD-UFHPHHKVSA-N 454.526 4.731 0 1 JJAF COC(=O)[C@@]12OC(=O)C(CC=C(C)C)(CC=C(C)C)[C@H]1C(=O)c1c(O)cc3c(c1O2)C=CC(C)(C)O3 1857555649 DZNDENXDVSMWHP-LXFBAYGMSA-N 496.556 4.893 0 1 JJAF Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(COCCN(C)C)cc4)cc23)c1 1857759650 FZPOXMIFRUFKPB-UHFFFAOYSA-N 472.589 4.523 0 1 JJAF COc1cccc2nc(C[C@@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)O)[nH]c12 2356305836 LQOLRRKJAFYGDI-DLBZAZTESA-N 461.484 4.746 0 1 JJAF CC1(C)C[C@H](O)[C@@]23CO[C@@]4(CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(CO)[C@@H]6CC[C@]5(C)[C@@]4(C)CC2=O)[C@@H]3C1 2356466112 UBSZZAWQZGSBHF-BQZMXMQPSA-N 488.709 4.504 0 1 JJAF COc1cc(CC[C@@H]2C[C@H](O)C[C@H](c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O 2356467724 BAXAFRASHXHHPE-CZTZKLFOSA-N 458.551 4.650 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@H]3COC(=O)C3)[C@]21C 2356582332 FKQNDSXQJUBFQW-YQIKBMAZSA-N 470.606 4.768 0 1 JJAF CC[C@@H](C)[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O 13659532 UGUBLCDYYBDZDZ-FGCOXFRFSA-N 454.575 4.835 0 3 JJAF Cc1cc(NC(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2c2ccc(Cl)cc2)no1 103767264 IZDWYYIQZNMYPI-FXBPSFAMSA-N 464.938 4.774 0 3 JJAF COCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2 3841695 FVYZPMNYXZWLSP-RBBKRZOGSA-N 468.613 4.558 0 1 JJAF biogenic CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4153669 AZUQZYKNKMOOHV-AHKZPQOWSA-N 474.557 4.771 0 1 JJAF CN(CCNC(=O)c1cc2c(O)cccc2n1Cc1cccc(C(=N)N)c1)c1cccc2ccccc12 13474307 YISRVMZSILAUFZ-UHFFFAOYSA-N 491.595 4.699 0 1 JJAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 13526336 BDDILKIYGPCTCK-PKNBQFBNSA-N 462.421 4.734 0 1 JJAF Cc1nccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4n[nH]c(Cl)c4c3)c2)n1 13531388 QZZSXZNREWWFSP-UHFFFAOYSA-N 470.986 4.850 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](OC(=O)c1cccnc1)CC2 13761347 VCWMHILAEOTGBY-HXUWFJFHSA-N 479.554 4.701 0 1 JJAF C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1 22933290 RJLMZCSOGDTDNJ-HXSUMWGRSA-N 487.644 4.841 0 1 JJAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]32)n1 25433110 BOEQEVVNUGHGBE-AWAHEQQVSA-N 490.560 4.762 0 1 JJAF biogenic CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NCC(C)(C)C)s1 28827391 VUKOKFLOANDLIU-KSSFIOAISA-N 466.598 4.584 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cc(Cl)cc(Cl)c2)n2nccc2N1 34358635 VMNSYHUFJPXNAW-QHCPKHFHSA-N 486.378 4.967 0 1 JJAF COc1ccc(NC(=O)N2CCN(Cc3ccc(Br)c(Br)c3)CC2)cc1 38256420 UYLKJYMHVVXHFB-UHFFFAOYSA-N 483.204 4.570 0 1 JJAF CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12 41739025 YCAVTOUTYRMOGQ-UHFFFAOYSA-N 454.408 4.844 0 1 JJAF in-vivo C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)CO 42875641 XPABCNSGWRXRJY-GBLKQLJYSA-N 490.725 4.652 0 1 JJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 45285827 FIXKZWLKUJNVDI-KMRXNPHXSA-N 475.552 4.658 0 1 JJAF CCCCOCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081635 NZJSLBIPMPJZNK-QFIPXVFZSA-N 450.535 4.707 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NCCc3ccccc3)c2cc1OC 82127509 PHGDRBSZLZBFDJ-UHFFFAOYSA-N 487.579 4.767 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(-c2ccccc2)cc1 82159194 RXGSTIGUYJTYOI-UHFFFAOYSA-N 488.632 4.926 0 1 JJAF C[C@H](Cc1nc2c(NCc3ccc(F)cc3)ncnc2n1CCCN1CCCC1=O)c1ccccc1 82185923 FJQXLOFCYGMIBW-HXUWFJFHSA-N 486.595 4.936 0 1 JJAF CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCN2CCCC2)nc2ccccc12 95560248 RGZFWGFILIKAMM-UHFFFAOYSA-N 481.044 4.738 0 1 JJAF CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(C4CC4)c(N)n3)nn2)cc1 95592892 DSIMANOGKOWLFA-UHFFFAOYSA-N 477.657 4.510 0 1 JJAF COC[C@H](C)Oc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 95595666 OICTWINHANJRFJ-VFADXPBXSA-N 468.456 4.894 0 1 JJAF C[C@@H]1C[C@]2(OC[C@](C)(O)[C@H]2O)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]21 96902568 BDOVZLSMDAFYHY-SEJDCZPZSA-N 486.693 4.746 0 1 JJAF O=c1oc2ccccc2c(O)c1C(c1cnc2c(c1)CC=CC2)c1c(O)c2ccccc2oc1=O 103276638 WQCXZOCUZUVXCE-UHFFFAOYSA-N 465.461 4.541 0 1 JJAF COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4)c(F)c3)c2cc1OC 116609487 HSQKIZVXJIIOOT-UHFFFAOYSA-N 454.479 4.984 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCCc1ccccc1)CC2 144140438 HVKARDCJCJYUDO-UHFFFAOYSA-N 476.548 4.829 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1cc(F)c(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 144191394 LDVRRKIZGDNETD-SIKLNZKXSA-N 477.507 4.956 0 1 JJAF CCN(CC)CCOC(=O)c1ccc2oc3ccc(C(=O)OCCN(CC)CC)cc3c2c1 169332276 WXNDEXVBCBGXNP-UHFFFAOYSA-N 454.567 4.583 0 1 JJAF COc1cccc([C@@H]2[C@@H](C)C[C@@H]3CC(=O)N4[C@H](CC(=O)N23)C[C@@H](C)[C@@H]4c2cccc(OC)c2)c1 169354827 JQAJBUSUMXSRCA-ZKTKEFGDSA-N 462.590 4.754 0 1 JJAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCC2)CC1 205132596 IUFNHDAEKABCQS-UHFFFAOYSA-N 473.845 4.688 0 1 JJAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3ccc(Cl)cc3)[nH]c12 205652548 OQFINEZCYOGIMA-UHFFFAOYSA-N 471.952 4.994 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc2c(c1)NCCN2c1ccc(C(F)(F)F)cc1Cl 205721947 FEAISHMOPQHDTA-UHFFFAOYSA-N 475.905 4.575 0 1 JJAF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@H](c2ccc(Br)nc2)NC(=O)N1 206427260 ZUBNLRDUMJNJHH-SFHVURJKSA-N 452.337 4.624 0 1 JJAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NC2CCCCCC2)cc1Cl 211296813 FOCZLKMINJBXND-HDICACEKSA-N 470.017 4.659 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(Cl)cnc(Cl)c3[nH]2)CC1 586955193 VGUJOLQIOPIDSF-UHFFFAOYSA-N 461.374 4.986 0 1 JJAF Cc1ccc2c3c(c4c(nc13)CC[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C4)-c1ccccc1C2=O 586995390 GPGRQZWVGCBXMK-MHZLTWQESA-N 458.514 4.591 0 1 JJAF O=C(CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587023480 CLXATCCJVSJSEM-UHFFFAOYSA-N 497.300 4.829 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(Br)ncc3[nH]1)N2 587032889 VNMKGTXDQPSHRC-CVSYOPMASA-N 450.387 4.847 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587034764 HKGVONIBUSFADG-IBGZPJMESA-N 459.980 4.935 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc2c1 587063450 NIOJKKHCHQTWNV-UHFFFAOYSA-N 474.970 4.789 0 1 JJAF Clc1ccc(-n2cc(-c3nc4c(Br)ccc(Br)c4[nH]3)nn2)cc1 587075817 KTEYTGIPNRBIBV-UHFFFAOYSA-N 453.525 4.989 0 1 JJAF CCCOc1cc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2cc1Br 587194900 ZHFRXZAQAPNERE-CQSZACIVSA-N 455.397 4.632 0 1 JJAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587338252 NORFDLOMFQBRQY-CUBQBAPOSA-N 485.515 4.568 0 1 JJAF CC(C)(C)OC(=O)n1c(-c2ccc3c(O)nc(O)nc3n2)c(Br)c2ccccc21 587367129 TVOPWDROQUAYBT-UHFFFAOYSA-N 457.284 4.603 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(Br)=COc4cc(Br)ccc41)[C@@H](C2)C3=O 587417380 JWDFLDPLPLWWPK-ORAYPTAESA-N 464.109 4.729 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587530051 ATSQBRKRNPYHHX-HHHXNRCGSA-N 496.629 4.767 0 1 JJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccccc1C(N)=O 587576904 ISNOCTRZKCVXBR-LBNVMWSVSA-N 497.503 4.782 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1 587605887 FKHSLGAFCQXNRC-XUZZJYLKSA-N 464.451 4.602 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3ccc(I)cc32)N1 587735679 WZWZFISGPDOXEH-MGNBDDOMSA-N 472.139 4.917 0 1 JJAF COc1nccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1NC(=O)C(C)(C)C 587742406 KWAXXRRPIZFLLP-PIGZYNQJSA-N 450.352 4.600 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)c1ccncc1 587777910 JRNNJQDANZHWBH-MCMMXHMISA-N 471.326 4.835 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cnc(N)s2)(c2ccccc2Cl)N1 587854885 SEZRLBQZOAWGCK-APBUJDDRSA-N 452.780 5.106 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)NC(=O)OCc1ccccc1 587865827 KVCHZTGLURMKPY-OAHLLOKOSA-N 461.440 4.923 0 1 JJAF COc1cc(OCc2csc(N3CCO[C@@H](C)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 653665243 TWLKAECSYIFYJQ-INIZCTEOSA-N 491.573 4.720 0 1 JJAF COc1cc(OCc2csc(N3CCO[C@H](C)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 653665244 TWLKAECSYIFYJQ-MRXNPFEDSA-N 491.573 4.720 0 1 JJAF Cc1cccc(C)c1[C@]1(c2cccc(CN3CCN(C)CC3)c2)NCCc2ccc(F)c(C)c21 962299244 NHPSUYYIIKSWHM-PMERELPUSA-N 457.637 4.936 0 1 JJAF Cc1ccc(OCc2nc([C@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)cs2)cc1 962635568 JGYZVPFVKSALLP-BVAGGSTKSA-N 459.571 4.767 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](c1ccncc1)([C@@H]1CCSC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962641858 YUIOLZHTCFQDSN-LIXHSBQKSA-N 482.602 4.527 0 1 JJAF CCOC(=O)c1ccccc1[C@@H]1CCC[C@@]2(C1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962969347 QHVHSSIMWHYWPL-ULMCGTEBSA-N 463.908 4.947 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(c1cccc(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963147115 WHEVOZCFYUHWLY-LJAQVGFWSA-N 471.601 4.848 0 1 JJAF Cc1ccc([C@]2(CC(C)(C)C(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1C 963150628 RRRVHGHXNYEMCB-IQGLISFBSA-N 488.606 4.751 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(CCc3cc(F)c(F)c(F)c31)N(C(=O)c1ccccc1N)CC2 963157254 JSNWJNLERWYHJE-SANMLTNESA-N 468.475 4.592 0 1 JJAF COc1cn([C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C1CC1 1772601911 KCVUSOULLFFMAD-AWEZNQCLSA-N 466.921 4.953 0 1 JJAF Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)nn2CC(O)(C(F)(F)F)C(F)(F)F 1857609468 RQWDDVSBYNIPPF-UHFFFAOYSA-N 497.399 4.626 0 1 JJAF COc1ccc(CN(C(=O)CSc2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)cc1 1857648289 WGOPRIOBSJIAJT-UHFFFAOYSA-N 493.585 4.923 0 1 JJAF Cc1cc(-c2cc(-c3nc[nH]n3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ncn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c1ccccc1F)N(Cc1ccco1)Cc1nnc(-c2ccccc2Br)o1 2647714 HZDPTKWJPKSCBT-UHFFFAOYSA-N 492.326 4.622 0 3 JJAF CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95567907 QUZMSCCPPRWQOE-AMGIVPHBSA-N 456.627 4.745 0 3 JJAF COC(=O)[C@]1(O)C[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N1c1ccc(Br)cc1 206047082 DQVPRETUMYRAOI-TZBSWOFLSA-N 480.358 4.556 0 3 JJAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cc3ccccc3)cc2)cc1 1492391 SXHIXAHTLZKEGZ-UHFFFAOYSA-N 457.477 4.796 0 1 JJAF 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Cc1nnc(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)o1 1772635811 XJVMDHLMHKFVGY-VZRRBUQDSA-N 458.643 4.968 0 1 JJAF C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CC2CC2)c2ccc(Cl)cc21 1857580929 XSZOCHVGPSQDAZ-RKNYENMMSA-N 482.371 4.579 0 1 JJAF Cc1c(-c2ccncc2)nnc(N2CCC(NC(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1C 1857751670 UVDOKWNKIJIMRF-UHFFFAOYSA-N 473.474 4.712 0 1 JJAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2cccc(Cl)c2)[C@@H]1c1cccc(F)c1 1857756870 VFXVOSHIWTXHDV-GBXCKJPGSA-N 466.896 4.618 0 1 JJAF CC(=O)O[C@@H]1C[C@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C 2356631884 RPOZCCBNIDBVCM-SPXFOLEQSA-N 458.639 4.890 0 1 JJAF C[C@@H](O)Cc1cc(=O)c2c(CCCCCCC(=O)[C@@H](O)CCCCCC(C)(C)O)cc(O)cc2o1 2356698541 APDRBULCOHVYMR-DVECYGJZSA-N 490.637 4.566 0 1 JJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C(=O)O)C[C@H]3O 2356763443 JIFNDZCDNLFAKC-VNENMADZSA-N 464.687 4.865 0 1 JJAF CC(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)NC=Cc1c(C=C(C)C)[nH]c2ccccc12)C(C)C 2356799365 UJFJAFYSCSXHJP-CLJLJLNGSA-N 480.653 4.712 0 1 JJAF O=C1[C@@H]2CN3CN(c4ccccc4)N=C(c4ccccc4)[C@@]3(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1 31898576 CNWWGBODRFEGRG-BJUSWJRTSA-N 498.586 4.885 0 3 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)c1OC 772886 UJSDJQFMCDCZEY-RCZVLFRGSA-N 482.939 4.947 0 1 JJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4051046 DKFZSSMXTKUBKB-GMAHTHKFSA-N 483.337 4.875 0 1 JJAF CN(C)C(=O)n1c2c(c3ccccc31)CCN(CCCC[C@]13CCCc4cccc(c41)NC3=O)C2 13473734 TUBRLHOQXLOEAU-LJAQVGFWSA-N 470.617 4.926 0 1 JJAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)C)C2=O)c1 27630903 YTOIZHIOIUMYEL-AREMUKBSSA-N 468.557 4.552 0 1 JJAF COc1c(I)cc(-c2nc3ccccc3o2)cc1I 28964949 DQOJJXCPKYGAAA-UHFFFAOYSA-N 477.039 4.713 0 1 JJAF CC[C@@H](C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@H](C)C2 28972263 RMXHLDWUDHWRRF-FTHKGJPHSA-N 486.561 4.921 0 1 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28524841 GHXTWARRZXHEMQ-UHFFFAOYSA-N 480.612 4.642 0 1 JJAF CC(C)(C)NC(=O)NCCNc1nccc(-c2[nH]c(C3CC3)nc2-c2ccccc2Cl)n1 29043390 BIEYPBBBEFDOTF-UHFFFAOYSA-N 453.978 4.574 0 1 JJAF CN(CCOc1ccc(C[C@@H](Nc2ccccc2[C@H](O)c2ccccc2)C(=O)O)cc1)c1ccccn1 40718716 YQQOGGKMMZWNAV-XRKRLSELSA-N 497.595 4.786 0 1 JJAF Cc1cc(OC2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)ncn1 49068927 KILBBASWIGWNGG-UHFFFAOYSA-N 486.624 4.859 0 1 JJAF COC(=O)N1CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 59068174 WLWPJGTZCVDLGP-VWNXMTODSA-N 455.562 4.965 0 1 JJAF COc1cc(C(=O)c2ccc(-c3csc(C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC 64564494 JVWCPFWKCFQNMW-UHFFFAOYSA-N 464.547 4.771 0 1 JJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4Br)ncc3c2)ccn1 73197806 FYELXWREZWNTLN-UHFFFAOYSA-N 450.296 4.683 0 1 JJAF COc1ccccc1CCNc1nc(NCCc2ccc(O)cc2)nc2cc(OC)c(OC)cc12 82127827 KWQVIQURNSEXQP-UHFFFAOYSA-N 474.561 4.670 0 1 JJAF O=S(=O)(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1cccc(F)c1 96174046 YYAJLAWSMGXXAH-UHFFFAOYSA-N 498.543 4.671 0 1 JJAF COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)nc1OC 96177815 WLCJVFXNGJWJGY-UHFFFAOYSA-N 458.493 4.600 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)[C@H]1CCCN1CC2 113109268 LQGBWJGJTAOBDA-JOCHJYFZSA-N 478.955 4.789 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695204 DOEJAYHNWNEGSW-FCHUYYIVSA-N 492.597 4.724 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](O)(Cn5c(C)nc6ccccc65)C4)cc23)ccn1 200824519 SHCHIYFBBFJWIK-PZGXJGMVSA-N 494.599 4.695 0 1 JJAF COCCOCc1ccc2ncc(C(=O)Nc3cc(-c4noc(C5CC(F)(F)C5)n4)ccc3C)n2c1 206130472 FJXNYFVDBNXCRS-UHFFFAOYSA-N 497.502 4.621 0 1 JJAF Cc1c(Cl)cccc1-c1noc([C@@H]2CCN2C(=O)c2ccc(Cl)cc2-n2nccn2)n1 218111310 OIGNSHLFYCBDJY-KRWDZBQOSA-N 455.305 4.520 0 1 JJAF CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 253820040 ZWLPKHQJSKIALO-UEDWGHLCSA-N 492.009 4.559 0 1 JJAF COc1cc(COCc2cn(Cc3cc(-c4ccccc4)cnc3Cl)nn2)cc(OC)c1OC 299867734 YQIXHNBTBHKXPV-UHFFFAOYSA-N 480.952 4.784 0 1 JJAF Brc1cccc([C@@H]2C[C@@H](c3cccc(I)c3)N3NN=NC3=N2)c1 473247812 IKCFCMWWCSYJLG-GJZGRUSLSA-N 482.123 4.783 0 1 JJAF O=C(OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NCc1ccccc1)c1ccccc1 525915265 RRTWKZVMKQMENP-XZWHSSHBSA-N 492.619 4.972 0 1 JJAF biogenic Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1C 587172648 KLTWAICIQBQSOW-QGZVFWFLSA-N 459.569 4.953 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Cl)ncc(Br)c2[nH]1 587181449 QZJFNDUIWXVQOQ-LURJTMIESA-N 480.535 4.813 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)c(Br)cc3[nH]2)cc1 587225795 URMVLBYHSLRMDN-UHFFFAOYSA-N 496.159 4.586 0 1 JJAF Cc1nc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)nc2cc1Br 587238310 BXXWCDIDRFJUSE-QURLWZIUSA-N 465.392 4.584 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H]3CCO[C@@H]3C(C)(C)C)c(=O)c3ccccc23)cc1OCC 587672740 ZDVHOBQGQPLRGS-RDPSFJRHSA-N 464.562 4.952 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc(Br)cnc2Br)N1 587678434 CFUISXMTPRRCQJ-QTTZVWFDSA-N 479.973 4.527 0 1 JJAF Cc1cc(Br)cn2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cnc12 587686687 XEHDIBJHNJWQEZ-QGHHPUGFSA-N 453.153 4.930 0 1 JJAF COc1ccccc1[C@@]1(CC(=O)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707928 YMENSCDELJYAEV-JEOXALJRSA-N 460.265 4.896 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717255 KQCADQHRDAXFFE-APBUJDDRSA-N 489.154 4.831 0 1 JJAF COc1ccc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587721322 OZMJKICRJCNIHC-MQJDWESPSA-N 472.301 4.608 0 1 JJAF Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCOCC3)cc2)cc1 653686914 JUQVMTDJTHTBTD-UHFFFAOYSA-N 457.618 4.935 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962626181 GLZASHNZAHLNBB-QEFFQVBRSA-N 459.634 4.906 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(Cl)c(Cl)c1)(c1c(F)cccc1C(=O)O)NCC2 962926421 OLCVTHNDBMQFIQ-VWLOTQADSA-N 487.358 4.970 0 1 JJAF COc1cc2c(cc1OC)[C@H](CCc1cc(F)c(OC)c(F)c1)N(C(=O)c1ccccc1N)CC2 963147132 WHLZTXBEYKPTCN-QHCPKHFHSA-N 482.527 4.945 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@@]2(C(C)(C)C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963222094 KENKTWVSXXCERH-WXVAWEFUSA-N 467.610 4.722 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@]21C(=O)c2ccccc2O[C@H]1c1cc(OC)c(OC)c(OC)c1 963257097 HAAHHHPBNRUBBN-SVBPBHIXSA-N 495.959 4.732 0 1 JJAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc(Cl)c1OCc1ccccc1 963511825 VEOIDNIHSTVRPY-REWPJTCUSA-N 453.922 4.630 0 1 JJAF COc1cccc([C@]2(c3ccccc3C(F)(F)F)N[C@H](C)Cc3c(OC)ccc(OC)c32)n1 963636708 RTHRFZNXQKUFTH-MYYSRTQBSA-N 458.480 4.952 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1cc(C)ccc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963733940 ZUBHWXDFPLFULY-VWLOTQADSA-N 472.516 4.990 0 1 JJAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5c[nH]nc5c4)c[nH]c3n2)c(OC)c1 1772634063 KBHSZCVRNBOLHL-UHFFFAOYSA-N 497.559 4.934 0 1 JJAF CCCCC[C@H](C[C@H](CCc1cc(Cc2cc[nH]c(=N)c2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356293496 IAYLUJZJXDRKDQ-RPWUZVMVSA-N 486.609 4.566 0 1 JJAF COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)CCCC(C)=CCCc1ccoc1)C(=O)OC 2356599058 MHRVDVNDBGMQTP-ICTDUYRTSA-N 478.626 4.910 0 1 JJAF C/C=C/c1cccc(-c2nc(C(=O)NC3CCC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 72141026 CQUDXKWIPGBEQD-FNOCEPTCSA-N 481.662 4.765 0 3 JJAF O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429844 ZRDNVTOFUYXEAO-APWZRJJASA-N 460.496 4.940 0 1 JJAF biogenic O=[S@]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 26267496 QFAOUVIEXOWBQC-HKQNKLGGSA-N 479.598 4.945 0 1 JJAF OCCc1ccc(C2(c3ccc(CCO)s3)C[C@H]3c4ccccc4[C@@H]2c2cccc[n+]23)s1 26817250 BDQGAGHHKAEYFH-JYFHCDHNSA-N 460.644 4.591 0 1 JJAF Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1 28376695 XECAIYOLUPUKEJ-QFIPXVFZSA-N 470.525 4.542 0 1 JJAF CC(=O)O[C@H](c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1)C(C)C 29247750 HVKGSDLRAUTNEI-KRWDZBQOSA-N 453.442 4.928 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 36190105 FMDTZGRGHLMLSW-ZJDLJICXSA-N 494.510 4.658 0 1 JJAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1 40423526 IHQLIHYAVGXRSO-UHFFFAOYSA-N 489.336 4.831 0 1 JJAF O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(OC(F)(F)F)c1 40953014 CVKBXORXPUPUHQ-UHFFFAOYSA-N 469.507 4.587 0 1 JJAF Nc1ccccc1CNC(=O)c1ccc(CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 82081734 QMLYDRPDRLGUEL-UHFFFAOYSA-N 476.536 4.937 0 1 JJAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C(=O)[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC 84596972 CICMDPSIUNYKFD-MBSDFSHPSA-N 494.540 4.631 0 1 JJAF O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2ccccc2C1 100800160 RRXQNMLJXQMBBB-VRUMLPLGSA-N 490.669 4.846 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccccc1F 113880251 SKZHCFREKHNDGG-JOCHJYFZSA-N 487.959 4.752 0 1 JJAF CCN(CC)CCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311832 GHUWFLVPFJFULA-VOTSOKGWSA-N 491.036 4.996 0 1 JJAF Cc1ccc(-n2c(O)c3c(c2O)[C@@]2(CNC(=S)Nc4ccc(Cl)cc4)C=C[C@H]3O2)cc1 169689903 CDXJBLOMSQZLRV-HXOBKFHXSA-N 453.951 4.673 0 1 JJAF COc1cccc([C@H]2NC(=O)C[C@@H]3C[C@@H](C)[C@@H](c4cccc(OC)c4)N3C(=O)/C=C\C[C@@H]2C)c1 195372783 PQYBFEBEHIYHIZ-BRVUCWSSSA-N 462.590 4.826 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@H]3CC[C@H]4C[C@@H]4N3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 206265885 BNXIFJWQPYTJBN-WMQCIHAUSA-N 458.480 4.562 0 1 JJAF CCCCN(C)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207201108 SOTQZYLCNGIKSY-CYBMUJFWSA-N 467.620 4.701 0 1 JJAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CC[C@@H](C)C2)n[nH]1 220783076 CKHPSJVPFXBVFD-GOSISDBHSA-N 468.605 4.826 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2cccc(O)c2)c1 223376589 HLDBFCZCSDVLKZ-SANMLTNESA-N 474.601 4.833 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1[C@@H]2C[C@@]2(C)C[C@@H]1c1c(c3ccccc3n(C)c1=O)O2 238747201 DUHDIWSVGBLULV-ROTROWIKSA-N 482.580 4.990 0 1 JJAF COC(=O)[C@H](C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 255222915 KMHHDXNCJHEKML-IDQUKWCBSA-N 464.687 4.563 0 1 JJAF O=C(Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCCC4)C=C[C@@H]23)cc1)NC1CCCCC1 299833682 ICYNJWIBQVTAKQ-CLJLJLNGSA-N 490.652 4.934 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 299878550 JGRDCELNCGOMND-VEGVDLDJSA-N 457.592 4.745 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(Br)ccnc4[nH]3)c2)cc1 586931368 SAHVTRMMMSGKJI-UHFFFAOYSA-N 457.353 4.521 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(Br)nc4[nH]3)c2)cc1 586931558 YMQIEJZFSPICEN-UHFFFAOYSA-N 457.353 4.521 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C[C@@H]2CCCC[C@H]21 587027466 RADZPFYRVQOTEL-KYNGSXCRSA-N 497.564 4.993 0 1 JJAF Clc1cnn(COc2cccc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2)c1 587082353 OXCONDCPFIJXEM-UHFFFAOYSA-N 486.100 4.769 0 1 JJAF Cc1cc(Br)c2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 587170238 PNBJPYIGRYBGOX-LJQANCHMSA-N 474.355 4.841 0 1 JJAF COc1cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2cc1OC 587171672 UFYWRULDSNQRKI-UHFFFAOYSA-N 461.902 4.840 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1 587206226 VXJLMZFQBRTULU-AWEZNQCLSA-N 454.365 4.594 0 1 JJAF O=C(N[C@H](c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 587222313 JVLVLEYOLXPHSH-OAQYLSRUSA-N 495.564 4.975 0 1 JJAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587335013 KJZKSPJPFNGAAU-AHWVRZQESA-N 463.461 4.609 0 1 JJAF O=C1c2cccc(O)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc(O)c21 587357127 SIOZUUUOIJRYPS-CUBQBAPOSA-N 468.436 4.790 0 1 JJAF CN(C)S(=O)(=O)c1ccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1 587531143 IPLVSQHIHSNNED-XMMPIXPASA-N 451.544 4.782 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)cccc1N1CCOCC1 587537863 BIMGPYISXBCFFN-URXFXBBRSA-N 482.330 4.694 0 1 JJAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655875 GRNJLIBFOGXAFR-XOBRGWDASA-N 471.504 4.921 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccccc2Br)N1 587680701 VELCYWAGZBWNRJ-WYRIXSBYSA-N 471.164 4.993 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(I)ccc2N)N1 587740511 XQKZXNWMANTCAL-XLFHBGCDSA-N 475.143 4.573 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccnc2)(c2c(N)sc3c2CCC3)N1 587859071 VHNXZXRLVWCSEA-VERVWZFWSA-N 458.400 4.942 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCCc4ccc(OC)c(OC)c4)[nH]c3c2)cc1 587926391 YMVFQRMOVGADIP-UHFFFAOYSA-N 481.574 4.565 0 1 JJAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccccc3C(F)(F)F)C2)nnc1-c1ccccn1 653730427 CXKSEZNDLPVFPJ-DYESRHJHSA-N 488.583 4.589 0 1 JJAF C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 653840649 YXFLQXXMKGQVQR-KWOQKUFVSA-N 452.595 4.509 0 1 JJAF COc1ccc(OC)c2oc(=O)c([C@@]3(C)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)cc12 962639299 LEYBDUZSFHFXDR-YKGWIAGDSA-N 482.580 4.821 0 1 JJAF COc1cccc(NC(=O)COc2ccc([C@H]3c4ccc(F)cc4C[C@@H]4CCCN43)cc2OC)c1 963098002 OXTWQOJJCOPRRL-DWACAAAGSA-N 476.548 4.970 0 1 JJAF COc1ccc([C@@]2(c3c[nH]c(C(=O)C(Cl)(Cl)Cl)c3)NCCc3ccc(O)cc32)cc1 963340456 HPTQQXCTCQMDAQ-NRFANRHFSA-N 465.764 4.719 0 1 JJAF O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(=O)C2CC2)CC1 1857639426 MWFYYBIHCJNYLO-UHFFFAOYSA-N 478.612 4.619 0 1 JJAF CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@@]12C 2356397313 MJRPNDYSGLAIAO-ZBSQPJFFSA-N 466.574 4.708 0 1 JJAF COc1cc([C@@H]2Oc3c(cc4c(c3C)O[C@@H](c3ccc(O)cc3)CC4)C[C@@H]2O)cc(OC)c1O 2356398358 QLFJTIJCPMHLQI-ISCCLHIJSA-N 464.514 4.527 0 1 JJAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)C=C1 2356417078 OVJNKAWWCRMIMP-KUESGBSNSA-N 488.709 4.571 0 1 JJAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c3c(cn(C)c2=O)[C@]2(O)CCC(=O)C[C@@H]2O3)CC[C@@H]1C 2356694769 HIEAPHJQEBHMLL-IPVIDXEKSA-N 471.638 4.962 0 1 JJAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1 36388509 UBFAGHCIXWCDLV-LAUBAEHRSA-N 490.478 4.537 0 3 JJAF COc1ccc(CNC(=O)Nc2nc([C@@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1 61927987 YEZZUHWXEQCZLW-KRWDZBQOSA-N 450.486 4.735 0 3 JJAF CC[C@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1F 773486 UJXAYHGPAQQPDW-AWEZNQCLSA-N 451.267 4.550 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153923 KZVFTJCXUVENTG-VFHOHQAYSA-N 496.966 4.689 0 1 JJAF COC(=O)CCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 13672455 PQQVRUGQLFKBFD-UHFFFAOYSA-N 455.902 4.643 0 1 JJAF Cc1cccc(OCCCn2cnc(-c3ccccc3)c2CO)c1NC(=O)NCCC(C)C 13827834 CWFFAKZHJQCEGB-UHFFFAOYSA-N 450.583 4.988 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CCC2)CC[C@]341 25999958 HFPMSLYRJZWXDH-ZLEFULGBSA-N 457.614 4.859 0 1 JJAF COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OS(=O)(=O)C(C)C)c1O2 28464980 SEIJUQWHXQLBPC-INIZCTEOSA-N 464.536 4.525 0 1 JJAF COc1ccc([C@@H](CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 28520639 TYSJJFAHSWGDED-RUZDIDTESA-N 454.590 4.647 0 1 JJAF COc1ccc(CN(C(=O)C(C)C)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 36184786 ABSRDOYMSUEBQQ-UHFFFAOYSA-N 456.408 4.653 0 1 JJAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(c5ncc[nH]5)CC4)cc2)CC3)cc1 38577915 UOQDNQKPHRFEMD-UHFFFAOYSA-N 493.489 4.906 0 1 JJAF CCOc1cc(CNc2c(S)n[nH]c2C)cc(Br)c1OCC(=O)NC1CCCCC1 40894485 HLUPWKKPKKHUKU-UHFFFAOYSA-N 497.459 4.608 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2 40937025 GGBVFZYNEIARBB-HXUWFJFHSA-N 453.533 4.514 0 1 JJAF in-vitro CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1Cl 45167098 MHDNFUBGQLFZEU-SFHVURJKSA-N 484.855 4.982 0 1 JJAF O=C(CCc1cc(-c2ccc(F)cc2)n(-c2ccc(Cl)nn2)n1)Oc1ccc(-n2ccnc2)cc1 72118995 UNNHLGYQONHRQR-UHFFFAOYSA-N 488.910 4.846 0 1 JJAF Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1C1CCCCC1 72182599 JNWTXCIRYUDWGA-UHFFFAOYSA-N 466.557 4.841 0 1 JJAF COc1cccc(CCNc2nc(NCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)c1 82126186 PEIYUBWUKUISLZ-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)ccc1O 82185436 NNFBSCSUBMTBLT-UHFFFAOYSA-N 470.508 4.596 0 1 JJAF CC(=O)O[C@@H]1C[C@]2(C)C=CC[C@]3([C@@H]1[C@](C)(C1CCCCC1)CC[C@H]3O)[C@@]2(O)CCC1=CC(=O)OC1 85542427 CFVXFEGNHCDLIS-OQUGKOETSA-N 486.649 4.626 0 1 JJAF biogenic,in-vitro CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100420054 ZWLPKHQJSKIALO-CYWCHRQTSA-N 492.009 4.559 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101100461 SFXSYZVVJJLJLE-PMBARGKXSA-N 483.608 4.695 0 1 JJAF CCCc1cc([C@H]2CC[C@H](O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1 101422688 OPQJUFLWHVVYLE-FKRCVWNDSA-N 467.562 4.813 0 1 JJAF COc1cc(C)ccc1OC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 103276642 SIBWBLBVXFIQIE-RDPSFJRHSA-N 471.553 4.935 0 1 JJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1OC 104075657 ABDUOIKANFUGRB-SBUREZEXSA-N 455.551 4.870 0 1 JJAF CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)c(OC)c1 150118734 IIEQMDVLVGLCGV-UHFFFAOYSA-N 454.527 4.683 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724949 VRAGZVBBLPIIJU-VWNXMTODSA-N 466.541 4.799 0 1 JJAF COc1cc(OC)cc(N(CCn2c(C)cnc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204149911 MUFKFZHTITXUCK-UHFFFAOYSA-N 483.576 4.699 0 1 JJAF Cc1c2c(n3c1CCN(Cc1ccoc1)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O 299869209 UGBMELZZZKQHRB-UHFFFAOYSA-N 451.954 4.849 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 299878895 JXSNVOIEHZQQNU-GNKBHMEESA-N 487.987 4.884 0 1 JJAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)c2)o1 586923791 VWINLTWEQFHVBE-UHFFFAOYSA-N 470.860 4.821 0 1 JJAF COc1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)ccc1OCC(=O)NC(C)C 587220218 FPHYECXQFKHDBN-UHFFFAOYSA-N 497.187 4.667 0 1 JJAF O=C(O)c1cc([C@@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c[nH]1 587329188 CKNMLTALOMMYGZ-JYFHCDHNSA-N 461.420 4.999 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)[nH]c4cccc(I)c14)[C@@H](C2)C3=O 587429283 UAIWHOYBGVUPCP-XTZNXHDOSA-N 465.674 4.923 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc4ccccc4[nH]3)c(=O)c3ccccc23)c(O)c1 587666617 DXKZIPOLXOYMJN-UHFFFAOYSA-N 452.514 4.785 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccc(C)cc3C)c(=O)c3ccccc23)c(O)c1 587668003 XRERQOVHTZIYEW-UHFFFAOYSA-N 470.573 4.984 0 1 JJAF CCc1nc(C)c(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)s1 587668538 BGJREFXJJZVANO-UHFFFAOYSA-N 462.575 4.631 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723909 CTVUZBKBPSUIRR-XUSGNXJCSA-N 454.311 4.769 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)cc2C(=O)O)N1 587740572 YNLUAKGIEOJVNG-ZKANADHPSA-N 490.110 4.515 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(I)ccc2N)N1 587740973 ZSJSEPZBTSFEPC-HUTHGQBESA-N 475.143 4.573 0 1 JJAF CCOC(=O)C[C@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587760481 KKJJHXQTVDHUSA-KKAKJJSRSA-N 499.421 4.528 0 1 JJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nncn1C 587849057 ZBBGPNHYHMNKHH-MCMMXHMISA-N 491.430 4.815 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 587863530 MUWNFPXPYVDMDC-UHFFFAOYSA-N 453.461 4.865 0 1 JJAF Cc1ccncc1CN1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O 653852931 OXENQXHEODIXPR-UHFFFAOYSA-N 498.004 4.938 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@]1(CCC2)c2cccc3c2C[C@@H](CNC(=O)OC(C)(C)C)N1C3 962638108 PRJGUPNYGDXJRZ-VKGTZQKMSA-N 480.605 4.557 0 1 JJAF CSc1snc2sc([C@]3(c4ccccc4)N[C@H](C(=O)O)Cc4cccc(F)c43)c(N)c12 962900420 IKPJFBYZCJJIAS-RCDICMHDSA-N 471.604 4.692 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@@]1(c2ccccc2)N[C@H](CC)Cc2c1[nH]c1ccccc21 962943934 DNASZJNMDVHOQN-ACSYHNTCSA-N 467.569 4.886 0 1 JJAF CC[C@H]1CC[C@]2(C1)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962976637 XJKHBECLBDKLPL-HOXFUAJBSA-N 497.975 4.704 0 1 JJAF C[C@]1(c2ccc(N3CCOC3=O)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963447659 LYZZHNRGQMEQRA-OUTSHDOLSA-N 495.535 4.540 0 1 JJAF CC[C@@H](C)n1cc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cn1 963780378 YWAYNFJBAKMKGS-NSYGIPOTSA-N 486.572 4.710 0 1 JJAF Cc1cc(-c2nc3ccc([C@H]4CCN(C)C(=O)C4)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772619350 NPBHLYLOEFJNCF-UGKGYDQZSA-N 454.574 4.656 0 1 JJAF Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SC3CCCC3)C[C@H]2c2ccccc2)cc1 1857584870 RDWKDASQKFRLLZ-XPWALMASSA-N 459.633 4.876 0 1 JJAF O=C1[C@H](CCCCN[C@@H]2C[C@H]2c2ccccc2)C(=O)N(c2ccccc2)CCN1Cc1ccccc1 1857642955 TUJMPIHBFWNFFU-YTCPBCGMSA-N 481.640 4.994 0 1 JJAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4nnc(C(C)C)s4)cc3)c2cc1OC 1857762697 WXBLRMHUVSUXQY-UHFFFAOYSA-N 465.535 4.595 0 1 JJAF CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(N[C@@H]3CCCOCC3)n2c1 1857772303 ULQGVCKWTREQHQ-CQSZACIVSA-N 469.394 4.661 0 1 JJAF COCCN[C@@H]1C[C@H](c2ccc(C(C)C)cc2)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 2356301083 ZBKGXIKKJZXXLW-YFVWJHKLSA-N 475.633 4.872 0 1 JJAF C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@H]2[C@H]1O 2356864772 VZGRWLNFCROMRC-IOUNLTBNSA-N 468.682 4.827 0 1 JJAF COc1ccc(OCCN2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)c3cccnc3)CC2)cc1 61929465 BTWCZWCNOWEIIA-AREMUKBSSA-N 480.008 4.740 0 3 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 768812 XCIGEFHIGQJKHB-NGYIFUPDSA-N 487.358 4.944 0 1 JJAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC[C@@H]32)OCO4)cc(OC)c1O 3780488 VLPHGXXQYKICOE-JZKJUIAGSA-N 479.504 4.839 0 1 JJAF COc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC 3813264 KNWJPGLBKMPTEW-TZIWHRDSSA-N 461.942 4.699 0 1 JJAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1 29559034 YQOZVTTXHRJKIJ-ZEQRLZLVSA-N 457.659 4.545 0 1 JJAF O=C(NCc1cccc2cc(CN3CC[C@H](O)C3)cnc12)c1ccc(-c2ccc(F)cc2)cc1 36270583 WWFPLTOOWLSMHH-SANMLTNESA-N 455.533 4.538 0 1 JJAF CCCCCCc1cc2cc(OC)c(OC)cc2c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)n12 36381616 RDZGWQNAXQTXQB-UHFFFAOYSA-N 485.533 4.592 0 1 JJAF C[C@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@@H](CC1CCCCC1)Nc1nc2ccccc2o1 40951622 IHYNIBCRGJMRPB-VGOFRKELSA-N 478.568 4.812 0 1 JJAF COC(=O)c1ccc(Br)cc1-[n+]1ccc2c(c1)[nH]c1cc(Br)ccc12 42888373 IRSKISHLILSZCK-UHFFFAOYSA-O 461.133 4.909 0 1 JJAF O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1 49046693 MPNWZPXDQGSZCC-UHFFFAOYSA-N 452.505 4.530 0 1 JJAF CN(C)CCCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071682 HOAPQJWLIZALOF-QHCPKHFHSA-N 497.686 4.727 0 1 JJAF O=C(NCCc1cccc(F)c1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F 82152322 WCRXLBOAGMPXNV-UHFFFAOYSA-N 488.494 4.735 0 1 JJAF CC(=O)N1CCN(C(=O)c2cnc(NCc3ccc(C)o3)nc2-c2ccc(-c3ccccc3)cc2)CC1 82153713 RAODFDDKCKVTMI-UHFFFAOYSA-N 495.583 4.628 0 1 JJAF CC(=O)N1CCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccccc3F)n2)CC1 82175638 GDBZHWMEYUPLNP-UHFFFAOYSA-N 459.550 4.742 0 1 JJAF CC(=O)NCCn1c(-c2cccs2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189748 ZGINORGCWJFQRE-UHFFFAOYSA-N 475.405 4.652 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@H](c1ccccc1)CN2 82208823 JZQZTTARCYKSEL-SANMLTNESA-N 474.564 4.839 0 1 JJAF O=C(O)CC/C=C\C[C@@]1(c2cccnc2)[C@H]2CC[C@@H](C2)[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1 100021697 JNYXRQXGZKBJFD-RNBUPZGLSA-N 489.037 4.809 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@@H]3C[C@@H]4C[C@@H]3[C@H]3[C@@H](C(=O)O)[C@H]43)c2)cc1F 101421155 OMEWJWUGGRDZKF-AROJSKOKSA-N 481.608 4.555 0 1 JJAF Cc1ccc(N2C(=O)[C@H]3ON=C(c4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)[C@H]3C2=O)cc1 101816089 NTCROGDDSJRSGV-RDGATRHJSA-N 482.927 4.794 0 1 JJAF O=c1c(Cc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1 138562753 VSCOIWFYFNGCRY-UHFFFAOYSA-N 480.616 4.651 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@H]1c1ccccn1)CC2 144795436 ZOUMCLPVHMYQKI-IRLDBZIGSA-N 474.532 4.602 0 1 JJAF O=C(Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1)N1Cc2ccc(C(F)(F)F)cc2C1 166836091 OXGFGIQPIJRESF-UHFFFAOYSA-N 495.505 4.611 0 1 JJAF COc1cccc(-c2csc(NC(=O)c3ccncc3NS(=O)(=O)c3ccc(C)cc3)n2)c1 169304716 IEGHGIFTMBLHBX-UHFFFAOYSA-N 480.571 4.575 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C4CCCC4)[C@H]3c3ccccc3OC(C)C)cc2)no1 169696488 DWTYUMIFNLZGBU-BJKOFHAPSA-N 487.556 4.865 0 1 JJAF CNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1 198812734 ZWEOYLUAGZCBIG-ZSTWQFLISA-N 478.395 4.629 0 1 JJAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(Cc2ccccc2F)C1=O 201220272 ORPIWYRXERLIPR-ROPCGAEQSA-N 475.608 4.852 0 1 JJAF Cc1cc(C)c(-c2nc3c([nH]2)CCN(C(C)C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 220794578 XENJRPGAUMXLKJ-UHFFFAOYSA-N 467.617 4.614 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 253995041 XJBFLDPQXFLSAX-FRKINWNNSA-N 457.614 4.859 0 1 JJAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 299887189 YKCCTXUYPXXVNG-LZYPDUGYSA-N 496.623 4.821 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(Br)ncc3[nH]1)C(=O)OC2 586914794 CDXHXAPTYUGADR-WCIBSUBMSA-N 472.339 4.535 0 1 JJAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)s1 587024289 SUSWGBRQMUETQM-UHFFFAOYSA-N 478.294 5.134 0 1 JJAF 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COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588069 RSGTWTDRPJZJJD-RLWLMLJZSA-N 481.464 4.519 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3cc(Cl)c(C)n3)c(=O)c3ccccc23)cc1OCC 587668282 HYKUYUHBMWYYAT-MRXNPFEDSA-N 480.952 4.921 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)Oc3cccc(OC)c3)c(=O)c3ccccc23)cc1OCC 587671384 NWIKDVVYRGFVMH-GOSISDBHSA-N 488.540 4.977 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705860 ZSIHUEJPIOOJTQ-LAJNKCICSA-N 468.750 4.807 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(-c2cn(CC)nc2C)on1 587865606 DBHNYGNCQZNSJD-UHFFFAOYSA-N 459.428 4.836 0 1 JJAF CN(c1ccc(-c2csc([C@H]3CCCN(C(=O)OCc4ccccc4)C3)n2)cc1)S(C)(=O)=O 587923967 VLLNIUVDLYTVQV-FQEVSTJZSA-N 485.631 4.722 0 1 JJAF C[C@@]1(c2cn(Cc3ccc(Cl)cc3)nn2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957755 OLBYIHQUANJQGA-QFIPXVFZSA-N 476.930 4.914 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@]2(C1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963224457 CJFSSOGIMIAGDH-NZRVCZAQSA-N 491.563 4.593 0 1 JJAF CCC[C@@]1(c2c[nH]c(C(=O)NCc3ccco3)c2)c2cccc(Br)c2CCN1C 963281378 RPISSCQGWCGUKZ-HSZRJFAPSA-N 456.384 4.832 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 1857545038 XCOHYLYMIBRPLJ-KNKQGSTJSA-N 460.854 4.649 0 1 JJAF COc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=O)cc1OC 1857607090 KMTMWGCYUBITNI-UCQKPKSFSA-N 499.552 4.787 0 1 JJAF COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(cnn4C)c3)c1)cn2C(C)=O 1857629437 NGKIKRBOHSYWEW-UHFFFAOYSA-N 482.496 4.814 0 1 JJAF Oc1ccc([C@@H]2[C@H]3c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4O)[C@H]2c2cc(O)cc(O)c23)cc1 2356389745 GNSJZCNHHBQAHE-COMWGTSQSA-N 470.477 4.784 0 1 JJAF CC(C)C[C@H](C(=O)NC[C@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356746039 PRZHJFGJOCZCII-YBVHWXSISA-N 486.616 4.538 0 1 JJAF COc1ccc(-c2cn(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c([C@@H](C)N)n2)cc1 36383465 FTBLOZSHCQOWOR-HXUWFJFHSA-N 454.574 4.865 0 3 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)C1 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CC(C)NCCN1CN(c2ccccc2)C2(CCN([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40402587 DBUJJGVEYVDIRQ-MHZLTWQESA-N 474.693 4.938 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 45230712 UCFOPVZKMXSJCA-FQEVSTJZSA-N 453.590 4.719 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@@H](N3CCCC3)[C@H]1CN2Cc1ccccc1 49088135 PTOAIOGDLYUSHV-FTBPSBKWSA-N 472.460 4.876 0 1 JJAF CN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12 73196052 RTHFARGKBRIFCM-UHFFFAOYSA-N 456.930 4.956 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)C2)co1 82069363 BIKZKCUKMHDIDB-GOSISDBHSA-N 487.478 4.717 0 1 JJAF Cc1ccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2CCCN2CCCC2=O)o1 82181273 RDPSIOCZMUXUMT-UHFFFAOYSA-N 464.957 4.673 0 1 JJAF COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCC(=O)O 84466210 ZOWUXSALYJYWJG-UHFFFAOYSA-N 453.278 4.881 0 1 JJAF FC(F)(F)c1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1 84669770 JYGWTLOBFATHKV-UHFFFAOYSA-N 461.492 4.697 0 1 JJAF O=C(O)CCNC(=O)c1ccc([C@H](Oc2ccc(-n3cc(C(F)(F)F)cn3)cc2)C2CC2)cc1 96269707 HKLKMEZSUSCBQF-JOCHJYFZSA-N 473.451 4.626 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](CO)(Cc5ccc(F)cc5)C4)cc23)ccn1 149337416 PRIQHVHPBJKELZ-FIPFOOKPSA-N 472.564 4.966 0 1 JJAF CC(C)c1cccc2c1NC(=O)[C@]21N[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@@]12CN(C)CCC2=O 169330398 LSZPDVRBFKBRMG-KTTBDGARSA-N 479.624 4.977 0 1 JJAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccc(Cl)nc2)O3)s1 169710678 UCPNOCPEHWRZQL-SFHVURJKSA-N 468.922 4.968 0 1 JJAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCC(F)(F)C1 220096718 GLHBLRMLWFHRHP-UHFFFAOYSA-N 487.576 4.888 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299874261 BBYMYSSBAFIKGO-VEYUFSJPSA-N 470.654 4.554 0 1 JJAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 299879688 LCCJAQQCXJHBLP-IVVIFDIFSA-N 451.441 4.722 0 1 JJAF COC(=O)[C@]1(c2ccc(F)cc2)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586987315 CYJBGTKSMAMUPI-MUUNZHRXSA-N 453.469 4.891 0 1 JJAF CC(C)n1c(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)cc(Br)c1Br 587005356 VFLDTVOZSBPXEH-UHFFFAOYSA-N 482.220 4.970 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(Cc3csc(NC(=O)OC(C)(C)C)n3)nc2c1 587019149 IUSPGPRQQKAOFH-UHFFFAOYSA-N 467.345 4.506 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(OCCN(C)C)cc3[nH]1)N2 587032086 QYMPPOYVFBULTA-XWAFYUISSA-N 457.625 4.630 0 1 JJAF CCCOc1cc2[nH]c(-c3nnsc3NC(=O)OC(C)(C)C)nc2cc1Br 587039132 QCXPEKGXLWCSTE-UHFFFAOYSA-N 454.350 4.980 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331147 OYUWHANKNHCFEZ-OZXSUGGESA-N 482.891 4.961 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2ccc(F)cc2)nc2ncccn12 587573308 VTCLTTVGWHSYBF-NBGIEHNGSA-N 453.429 4.944 0 1 JJAF COc1ccc2c(c1)CCc1cnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc1-2 587661058 LWMJMNQKYAWSKB-UHFFFAOYSA-N 450.473 4.756 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc3c(c2)OCCO3)(C(F)(F)F)N1 587705096 LMWSEZNIDNXZTC-YBTHPKLGSA-N 488.275 4.924 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)N1 587825729 IEOMXUYJAJETOB-ZDUSSCGKSA-N 484.321 4.811 0 1 JJAF CSc1ccccc1[C@]1(C[C@H](C)CC(=O)O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962671932 SKLHNWNXXZNFBL-FIGSJOGKSA-N 478.614 4.800 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1cc(Cl)cnc1F)N2C(=O)OC(C)(C)C 962716355 YUDDHQIWHJDWHW-WZONZLPQSA-N 464.896 4.754 0 1 JJAF Cc1ccc([C@@]2(CC(=O)C(F)F)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1C 962923546 FBQUGGCIZJWFNT-WNCULLNHSA-N 481.495 4.868 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C=C(c2cccc(CO)n2)CCC1 963842202 VNCSKOYHRYSBGD-DFHRPNOPSA-N 478.589 4.982 0 1 JJAF CC(=O)N1CCc2cc(Nc3cc(C)nc4nc(N[C@H](C)c5cccc(Cl)c5)nn34)ccc21 1772599984 CEBFPKAEXBBDMC-OAHLLOKOSA-N 461.957 4.912 0 1 JJAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCC(F)(F)CC4)CC3)c2)c1 1772621607 DOTJXUNEEDIKOR-UHFFFAOYSA-N 470.564 4.548 0 1 JJAF CC(C)n1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)c2)cn1 1772627675 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492.557 4.514 0 1 JJAF CN(C)/C=C1\C[C@H](NC(=O)OC(C)(C)C)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586987644 PNOYVQDKJWCDPA-IYOXOMEYSA-N 471.557 4.894 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1 587031642 JSRXNSLUCLJCGK-UHFFFAOYSA-N 451.529 4.960 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C(F)(Br)Br)[nH]c2c1 587086477 AIQQNJMYKGGBOW-UHFFFAOYSA-N 497.571 4.887 0 1 JJAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587122192 SQTKUPMXNDEZBZ-UHFFFAOYSA-N 453.467 4.964 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](C)N4)nc2c1 587126964 PJQNYKIAHCNPJV-OQPBUACISA-N 472.265 4.673 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c12 587171079 IVVWRDXWSYBSST-UHFFFAOYSA-N 460.234 4.619 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(SC4CN(C(=O)OC(C)(C)C)C4)cc1)[C@@H](C2)C3=O 587452739 OUZCQTGFVZRKJV-WMZHIEFXSA-N 453.560 4.895 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612888 LIQODTFNJOIHDB-UWJYYQICSA-N 475.316 4.636 0 1 JJAF Cc1ccc(C(=O)CC[C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587615559 YKLNZOWEUCKZHH-WIOPSUGQSA-N 466.511 4.990 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)OC)c(=O)c3ccccc23)c(O)c1 587662162 IMJXQVWHIIVBJU-GOSISDBHSA-N 451.567 4.851 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3nccc(-c4ccco4)n3)c(=O)c3ccccc23)c(O)c1 587665982 VTPODGYYCLMCHG-UHFFFAOYSA-N 453.502 4.655 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3ccccc3OCC)c(=O)c3ccccc23)cc1OCC 587670679 GWDHVCTXBGAQRE-UHFFFAOYSA-N 488.540 4.979 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)ccc2N(C)CC(=O)O)N1 587713296 SLLCYUOFBDSPFB-DGIBIBHMSA-N 475.280 4.751 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)N1 587741075 FXFABIYYNLOTFW-ZLOXQWCVSA-N 474.374 4.715 0 1 JJAF CCOc1cc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)ccc1C 587779695 DHBRJQZHYXOQIW-UHFFFAOYSA-N 483.616 4.937 0 1 JJAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587787840 XFVUKRUBJVPZAD-ZWKOTPCHSA-N 481.961 4.961 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 587873408 YSKYBHSTGXBRKI-RTBURBONSA-N 479.552 4.945 0 1 JJAF CCOC(=O)c1nc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c2ccccc2n1 653667426 JITAWAABXAQPMA-INIZCTEOSA-N 483.524 4.866 0 1 JJAF Cc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1 653849929 XNCZRQGVYNPCCU-UHFFFAOYSA-N 483.977 4.942 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(OCC)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698598 NEGMRJICQIROGB-XUZZJYLKSA-N 497.485 4.819 0 1 JJAF COc1ccc(C)cc1-c1nc2sccn2c1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960395 FYYGZTZFNRQYCC-MGPUTAFESA-N 489.931 5.000 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](COC(=O)c2ccccc2N)(c2ccc3c(c2)OCCO3)N1 962965239 ZVJIJJMQCYBGIV-SLQAJWMNSA-N 483.568 4.546 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1cccc(-c3ccccc3C(=O)O)c1)NCC21CCOCC1 963181675 ANBHNESPQOEGBV-MUUNZHRXSA-N 473.569 4.984 0 1 JJAF CCOC(=O)[C@]1(c2ccc(C3OCCO3)s2)c2cc(OC)ccc2CCN1Cc1ccc(F)cc1 963301584 KUVIQMUSYKMDEW-HHHXNRCGSA-N 497.588 4.806 0 1 JJAF CC1=CC[C@@H](/C(C)=C/c2cc(C)on2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C=CC1 1549653479 JAYGOFBXDFAXBW-QOZJBFOKSA-N 473.610 4.574 0 1 JJAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2nc(CN(C)C)oc2c1)c1ccccc1 1857636934 LVBZLTHFSNGRBN-IZHYLOQSSA-N 468.513 4.609 0 1 JJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 2356319991 YLCTWQWAJZZMGA-GIDOQBSLSA-N 475.699 4.829 0 1 JJAF COc1ccc(-c2cc(O)c([C@@H]3C[C@@]4(CCC(=O)C(C)C)CO[C@@]3(C)CCC4=O)c(=O)o2)cc1 2356453759 KOBHRKRRZILYFW-DOYMOWJKSA-N 468.546 4.638 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CC=C1 2356539860 CMYNODDHYRKQSA-NGOZCVPWSA-N 475.651 4.652 0 1 JJAF CC(C)[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356818791 DWKUILAFNXKAFN-MFWKBGENSA-N 491.713 4.619 0 1 JJAF CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO 13118554 DLFWBDYNCIRWHC-AWVRMFGXSA-N 482.621 4.843 0 3 JJAF CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(C)cc1 61923678 IZGOAAVPFZZHBM-PVHODMMVSA-N 476.621 4.873 0 3 JJAF CC(=N)N1CCC(Oc2ccc3cc(C(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 3815603 BBWBXXXHSPWATD-UHFFFAOYSA-N 483.572 4.665 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4208510 REOBTSXGVRWZNK-HARLFGEKSA-N 499.995 4.566 0 1 JJAF Cc1c(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 13609632 WSRSSHAEJAAIGD-QHCPKHFHSA-N 481.930 4.665 0 1 JJAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Oc3ccccc3)CCc3ccccc32)c1 13798748 TWFLDGQXHBUTCU-DEOSSOPVSA-N 486.572 4.853 0 1 JJAF COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@H]1c1ccc(Cl)cc1 13827437 OSXNNMPZCYFPLQ-RPWUZVMVSA-N 455.938 4.907 0 1 JJAF CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O 26469436 JGVVJDWQQMDOFB-SFHVURJKSA-N 466.412 4.635 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O 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CC(C)(C[C@@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)O 963185403 RIXCCPJGIHKNNG-UWJYYQICSA-N 491.840 4.980 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ncco1)(c1ccc(Cl)cc1Cl)NCC21CCOCC1 963194964 UXAQEPCHCLOKQJ-XMMPIXPASA-N 475.372 4.942 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cccc(CN3CCC3)c2)NCCc2c(OC)ccc(Cl)c21 963258149 NYKRCBMYLHZQIO-SANMLTNESA-N 457.014 4.677 0 1 JJAF CCN(CCN(C)C)C(=O)CC1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1772580549 OLUIWSFKZGHVPC-PAPQCVEESA-N 454.611 4.691 0 1 JJAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc4ncsc4c3)c2)CC1 1772581633 YBTVHBLUYVGUAH-UHFFFAOYSA-N 450.608 4.675 0 1 JJAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772589474 QXJYYBNFOZOHFW-LJQANCHMSA-N 496.992 4.733 0 1 JJAF COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2NC(=O)c2ccc(OC)cc2)cc1 1772612898 XTWOAIYHGZVQLI-DQSJHHFOSA-N 499.548 4.957 0 1 JJAF COC(=O)[C@H](C)[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356713327 FNDRZDUMEXJAGR-YYLNDYCXSA-N 482.573 4.610 0 1 JJAF CC(=C[C@@H]1C=C[C@@H]2CC[C@H](C)[C@@H]2[C@]12OC(=O)C(C)=C2OS(=O)(=O)O)CCCc1ccoc1 2356787282 UMNWICRUKDNAMG-LNPYSRMXSA-N 462.564 4.786 0 1 JJAF CC(C)[C@@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356818793 DWKUILAFNXKAFN-PSKRPSNDSA-N 491.713 4.619 0 1 JJAF Cc1cccc(C)c1NC(=O)[C@@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cnccn1 103125125 PXLXIMJQHIHBFL-SANMLTNESA-N 461.525 4.882 0 3 JJAF Cc1cccc(-c2cccc3c4c([nH]c23)[C@@H]2C[C@H](N(C)C(=O)c3ccco3)[C@H]([C@H](C)O)C(=O)N2CC4)c1 203468674 BRHLUXMICMNAKX-UJRCAEAVSA-N 497.595 4.704 0 3 JJAF O=C(Nc1ccc(Oc2ccccc2)cc1)C1=COC2=NC(=O)N(Cc3ccc(F)cc3)CCN12 205233289 MSBXDBUVWHZLOO-UHFFFAOYSA-N 472.476 4.722 0 3 JJAF O=C1C[C@@]2(CC[C@@](O)(c3cccs3)[C@@H](C(=O)c3cccs3)C2)C(=O)c2ccccc2N1 1648841 CQMGSRFJXIRQCZ-XRJVTAMDSA-N 451.569 4.892 0 1 JJAF COc1ccc(C(=O)C[C@H](c2ccc(OC)c(OC)c2)c2c(O)oc3ccccc3c2=O)cc1OC 1743676 XZHBYYZYTIEPLA-LJQANCHMSA-N 490.508 4.938 0 1 JJAF Cc1cccc(N2CCN(c3ccc4[nH]c(=O)c(CSCc5ccccc5)nc4n3)C[C@@H]2C)c1 3956633 LYBGHLQKILKCGH-FQEVSTJZSA-N 471.630 4.775 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4038222 LSRDGZYKOGHRIY-AHKZPQOWSA-N 462.638 4.570 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079216 VFQXZRCMPHKOOC-YCVJPRETSA-N 479.580 4.847 0 1 JJAF CCOC(=O)CSc1nc2cc(C(=O)NC3CCCCC3)ccc2c(=O)n1C1CCCCC1 9775411 ZOPVKOAWMRTJID-UHFFFAOYSA-N 471.623 4.619 0 1 JJAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3cccc(F)c3)CC(=O)N21 15954680 XFDNDGVHGSLLPK-VAVYLYDRSA-N 497.570 4.633 0 1 JJAF biogenic O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1)c1ccc(C(F)(F)F)cc1 25200033 CJJSIPIZNPZXSM-WIYYLYMNSA-N 499.514 4.789 0 1 JJAF biogenic CC[C@]1(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 27426544 PBDGWGCGORSKMS-NBGIEHNGSA-N 455.576 4.764 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1cccc(Cl)c1)[C@@H]1C=CCCC1 28818756 QSFJQYMBIFILOF-QFQXNSOFSA-N 466.025 4.915 0 1 JJAF CCc1ccc(NC(=O)Cc2cs/c(=N/c3ccc(I)cc3)n2C)cc1 29124845 LUKPLQWRLNEVIG-BSYVCWPDSA-N 477.371 4.667 0 1 JJAF CC(C)Nc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1 29128128 AVSVDPPALUYPPZ-UHFFFAOYSA-N 496.522 4.637 0 1 JJAF O=C1c2cccc3c(NC4CCNCC4)ccc(c23)C(=O)N1c1cccc(Br)c1 35803288 NHAPNCWGHMLSLO-UHFFFAOYSA-N 450.336 4.567 0 1 JJAF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 42851115 YZTZJWAFBBUUTI-AQQFODMKSA-N 474.726 4.937 0 1 JJAF COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3cccnc3)n2)cc1 45202137 DBIGRWNQZQODRQ-VWLOTQADSA-N 482.588 4.505 0 1 JJAF COc1cc([C@@H]2C3=C(COC3=O)Nc3c2ccc2ccccc32)cc(Br)c1OC 71295631 DEBJPZHPCNOLFE-IBGZPJMESA-N 452.304 4.988 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(C)C 82070088 ANTKNFSBYUDULU-JOCHJYFZSA-N 458.672 4.583 0 1 JJAF CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1 82164235 CIAJNUVPGGGSMF-QPJICYPMSA-N 455.551 4.880 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 82192251 CCOXXYBZDYOVCS-ILBGXUMGSA-N 473.573 4.590 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 82197100 NXDDEJMVCUFUPH-PZRCIBPDSA-N 462.634 4.709 0 1 JJAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1cccc3ccccc13)C[C@H](CC1CCCCC1)N2 82208440 NMTNIVPWJWFTPS-QHCPKHFHSA-N 458.606 4.798 0 1 JJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](Cc4ccc(N)nc4)C3)CC[C@@H]1[C@](N)(CCO)C2 85543206 HEGUIDVTXOPQAK-ZYAWZJGOSA-N 477.693 4.909 0 1 JJAF biogenic,in-vitro N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](C1CCCCC1)P(=O)(Oc1ccccc1)Oc1ccccc1 100618037 FPRDHUPYYBGJMQ-UKILVPOCSA-N 482.521 4.560 0 1 JJAF CCCS(=O)(=O)N1CCC([C@@H](NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1 103263741 PWYFLQOFYFQAOU-NRFANRHFSA-N 469.434 4.916 0 1 JJAF CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1 143914337 OJSRHOUBAZHNFM-UHFFFAOYSA-N 492.688 4.775 0 1 JJAF COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 146292842 XTDMUNFAEQAMTP-QFIPXVFZSA-N 496.493 4.531 0 1 JJAF CCc1nn(Cc2ccc(C(=O)N[C@H]3CC[C@@H]4CCCC[C@@H]4C3)cc2)c(CC)c1CC(=O)O 168941669 BJCCZURFAHJJJW-NNWRFLSQSA-N 451.611 4.772 0 1 JJAF CCC(=O)[C@H]1[C@@H](c2ccc3c(I)c(OC)ccc3c2)C[C@@H]2CC[C@@H]1N2C 169368199 SEXMPSRXTAKRNW-DKXUYOFUSA-N 463.359 4.998 0 1 JJAF N#Cc1ccc(Oc2ccc(-n3cc([C@@H](O)C(N)=O)c4ccccc43)cc2)cc1C(F)(F)F 199106265 MWWQOAWQXSOHMX-JOCHJYFZSA-N 451.404 4.832 0 1 JJAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 204934984 TYKKHMYHGUEWSL-SANMLTNESA-N 499.032 4.982 0 1 JJAF COC(=O)[C@@]1(C)C[C@H]2[C@@H](CC(C)=C3C4=CCc5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@@H]32)C(=O)[C@@H]1O 238739323 DIAGLFGGXMMSTF-SDVYWHOKSA-N 494.628 4.628 0 1 JJAF Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@H]4CCCC[C@H]43)n2)cc1 299810880 SFMNHNJKEFGTIT-WIYYLYMNSA-N 467.021 4.674 0 1 JJAF COc1ccc(-c2nc3cccc(OC)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948184 KRTSOXHTIKTKFE-UHFFFAOYSA-N 488.363 4.810 0 1 JJAF Nc1cc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc2cn1 586949035 OYWVSPFRHFBVBI-UHFFFAOYSA-N 457.515 4.800 0 1 JJAF CCCCCOc1cc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2cc1Br 586953235 QDXJXGIIXKHIBI-UHFFFAOYSA-N 472.449 4.893 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccnc(Br)c3[nH]2)C[C@H](C)O1 586968031 JJJYLPSIVJNCKH-STQMWFEESA-N 485.411 4.570 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3nc(Br)c[nH]c-3n2)cc1OC 587058589 XPHUBDFDHBEPFV-UHFFFAOYSA-N 488.729 4.657 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ncoc4CCC(F)(F)F)[nH]c3c2)cc1 587091302 DEGRAXXRCCQSPJ-UHFFFAOYSA-N 466.441 4.522 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cccc(I)c2[nH]1)c1ccc(F)cc1 587170421 BLRSXWANUJIRPF-UHFFFAOYSA-N 493.301 4.774 0 1 JJAF Fc1cnc(Cl)c2[nH]c(-c3cc(I)ccc3I)nc12 587179537 ZFEDKCAXRLNNNH-UHFFFAOYSA-N 499.452 4.627 0 1 JJAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CN1CCOCC1 587336980 AXSJVBVGYQRFHR-XCZPVHLTSA-N 477.532 4.646 0 1 JJAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340436 UYEPKIWGAPXSKE-LVXARBLLSA-N 463.461 4.675 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(Br)=COc4cc(Br)ccc41)[C@@H](C2)C3=O 587417179 JWDFLDPLPLWWPK-DJJJIMSYSA-N 464.109 4.729 0 1 JJAF O=C1C[C@@H](c2ccc(OCCN3CCOCC3)c(Br)c2)Oc2c1ccc1c2CCCC1 587496155 HHBVPDIEDZEEFU-DEOSSOPVSA-N 486.406 4.745 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547465 SXKMLBUNGPBTSS-RDPSFJRHSA-N 487.291 4.688 0 1 JJAF Cc1nc(C(=O)O)c([C@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587610399 FURKRRCJFCROSO-GAJHUEQPSA-N 465.508 4.822 0 1 JJAF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1cccc(Cl)c1 587698129 HXEHHFQASPQSGS-MQJDWESPSA-N 478.749 4.836 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587740257 IZUVXXQUXAUUQY-WNSKOXEYSA-N 463.391 4.633 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2nccc3ccccc23)(c2nccn2C)N1 587751808 AWAHYHIXYNWPDT-LFVRLGFBSA-N 451.343 4.696 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OCc2ccccc2)N1 587766129 FNVRSEDGKNPAJT-MCFCVNBYSA-N 459.359 4.749 0 1 JJAF COC(=O)c1ccc(OC(C)C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587797807 XERXBRUXLDWIIR-XMHCIUCPSA-N 450.348 4.960 0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCSCC1 587856905 OOJGTPZSNPRWCA-PEBXRYMYSA-N 465.432 4.769 0 1 JJAF C[C@@H]1CC=CC[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587967300 MXPLZYITJSHYFV-GDBMZVCRSA-N 454.513 4.556 0 1 JJAF Cc1cc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl 621476374 IIXHLXLQDWLCEC-IYARVYRRSA-N 479.404 4.612 0 1 JJAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)N3CCOCC3)c2)cc(-c2ccc3occ(C)c3c2)n1 653748736 QIBSTRWEIHFFEI-LJQANCHMSA-N 486.572 4.917 0 1 JJAF CC1(C)C[C@@]2(N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c2cc(Br)ccc2O1 962631398 KQRKAYZEPQZVGB-JXFKEZNVSA-N 486.284 4.751 0 1 JJAF CC(=O)c1cc2c(nc1C)Oc1ccccc1[C@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962673584 UYTWHOFWWUVYCW-FQLXRVMXSA-N 479.536 4.637 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@](c2ccc(Cl)nc2)(c2ccc(F)cc2F)N1)C(F)(F)F 962729858 KCNTWSYAFUKJRY-WIYYLYMNSA-N 452.810 4.951 0 1 JJAF COc1ccc(-c2ccc(F)cc2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772608644 PHFQMLJDIAFTAZ-UHFFFAOYSA-N 491.500 4.594 0 1 JJAF Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cnn(C)c2)c1 1772655261 PLVJXCDUGVPNDW-UHFFFAOYSA-N 480.450 4.709 0 1 JJAF O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)cc(F)c5[nH]4)cn3)CC2)CC1 1857564209 OOQXFUAGTTVNNH-RZDIXWSQSA-N 470.520 4.922 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](SCCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2)cc1 1857601466 ARSFDLUYYNNINQ-XPWALMASSA-N 461.649 4.979 0 1 JJAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)NC2 1857613774 URHHMTVFLPPDJG-GFCCVEGCSA-N 498.596 4.642 0 1 JJAF C=CC(=O)Nc1ccc(C(=O)Nc2cc(Oc3ccc4c(C(=O)NC)cccc4c3)ccn2)cc1 1857765788 UPFCQMLUUMENSZ-UHFFFAOYSA-N 466.497 4.764 0 1 JJAF CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@@H](C)C2 2356477526 YWWMZTMLSGNGCL-SMASLZHESA-N 484.545 4.841 0 1 JJAF CCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)ccc12 2356761944 NUOPMSZIIQEWDO-GMAHTHKFSA-N 454.611 4.546 0 1 JJAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)cc1 61903733 BUKUNCBAUYIRFF-FQEVSTJZSA-N 493.944 4.644 0 3 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95604271 BJZKZEXKEPKKMU-SANMLTNESA-N 479.492 4.656 0 3 JJAF O=C(N[C@@H](CC[C@@H](O)CO)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 200550118 LYQRYHZQNQFPFG-ZJSXRUAMSA-N 485.473 4.723 0 3 JJAF COc1ccc(C(=O)[C@@]2(C(=O)NCc3ccccc3)CC(c3ccccc3C(F)(F)F)=NO2)cc1 203473993 CBFZWEGLWOAWIB-RUZDIDTESA-N 482.458 4.777 0 3 JJAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)Nc2cccc3ccccc23)CCc2ccccc21 1534229 ASWMJVZBNJCXGG-QFIPXVFZSA-N 459.546 4.651 0 1 JJAF Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(/C=C/[C@@H](C)n2oc(=O)[nH]c2=O)c1 13558135 BOWSPWPPMYIXBS-PSKZRQQASA-N 453.882 4.600 0 1 JJAF COC(=O)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@@H](C)C(Cl)(Cl)Cl 14769866 LZMPHAKNNSOSQK-HLTSFMKQSA-N 450.017 4.779 0 1 JJAF biogenic Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccncc1 28530117 UKPQBXBRAZORDP-UHFFFAOYSA-N 475.980 4.938 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(Cl)c2Cl)n2nccc2N1 38403281 FLNCEWAOBJCYIB-HSZRJFAPSA-N 486.378 4.967 0 1 JJAF c1ccc2c(c1)SCCc1c-2n(CCc2nnnn2CCN2CCCCC2)c2ccccc12 40943683 XSNSWKXCURCTNK-UHFFFAOYSA-N 458.635 4.672 0 1 JJAF O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2cc[nH]c(=O)c2)CC1 49071732 IFYRMDHAMMMFEN-UHFFFAOYSA-N 468.960 4.548 0 1 JJAF CN(c1cc2ncc(=O)[nH]c2cc1N1C(=O)CN(c2cccc3ccccc23)C1=S)C1CCCCC1 72106524 UFCWCQMSGSQRMU-UHFFFAOYSA-N 497.624 4.983 0 1 JJAF Cc1ccc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)cn1 72110882 PCGXYWLGBAECSY-MRXNPFEDSA-N 491.954 4.661 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c[nH]nc1-c1ccc(Cl)cc1Cl 73138882 GKCPQNRXJJKOSL-UHFFFAOYSA-N 464.349 4.745 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)NCCCN3CCCC3)C(C)C)co2)cc1 82070107 WNQNRJUNCZMGQY-RUZDIDTESA-N 498.668 4.657 0 1 JJAF COc1cc(C(=O)N(C/C=C(\C)c2ccccc2)CC[C@H]2CCCN2C)cc(OC)c1OC 84614430 JWIWHXDOHRMGSW-PGGUJSHWSA-N 452.595 4.742 0 1 JJAF CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1 84669913 LXUNVISZTGHADK-UHFFFAOYSA-N 463.714 4.798 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680859 YFESNMGUDKVYTK-BVFVYWQFSA-N 499.627 4.571 0 1 JJAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccc(F)cc5)CCCCN4[C@H]3CO)cc2)c1 95877033 CREOWEDUZDMJSE-PKTNWEFCSA-N 474.576 4.566 0 1 JJAF OC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1 96273138 QRHZLIIXJAOPFU-UHFFFAOYSA-N 473.581 4.924 0 1 JJAF CCCc1c(-c2nc(-c3ccc([C@@H](O)CN4CCC[C@@H](O)C4)cc3)no2)noc1-c1ccccc1 115600969 QFMFMLVBWMLNIV-GGAORHGYSA-N 474.561 4.501 0 1 JJAF CC(=O)Nc1ccc([C@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc1F 118199362 HYBSWJLMINBBRB-HNNXBMFYSA-N 480.506 4.854 0 1 JJAF CCCCc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 136117406 CESSAXORICIMJB-DNEFNOKRSA-N 476.661 4.961 0 1 JJAF O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1[C@H]1C[C@H]2CC[C@H]1C2 137142677 PETCVZZPKYJZAU-WATLYSKOSA-N 473.621 4.885 0 1 JJAF in-vivo COc1cc2c(c(OC(=O)C(C)C)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](O)[C@H](C)[C@H](C)C2 144248982 XNJIOXMWQCHXAW-DOQJBMMISA-N 488.577 4.820 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2SC)c1 148584084 UMZPHFMLFCWUKR-UHFFFAOYSA-N 451.552 4.835 0 1 JJAF O=S(=O)(Nc1nncs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl 205736653 CIYPGEZJBSEFKR-UHFFFAOYSA-N 476.889 4.542 0 1 JJAF O=C(NCCOc1ccccc1)[C@@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1 206773340 WQDKDCWCROWHLN-RUZDIDTESA-N 473.621 4.687 0 1 JJAF COc1ccc2c(C)c(CCc3nc4c(Br)cnc(Cl)c4[nH]3)c(=O)oc2c1C 586918296 OEUCDVINEANUDD-UHFFFAOYSA-N 462.731 4.891 0 1 JJAF O=S(=O)(NCc1ccc(-c2nc3ncncc3[nH]2)cc1)c1ccc(Oc2ccccc2Cl)cc1 586945138 YGNJDKWCQKPDKA-UHFFFAOYSA-N 491.960 4.944 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(F)cc(F)c5[nH]4)c3c2)cc1 586952110 GFKKTSXKDXIZLI-UHFFFAOYSA-N 496.495 4.961 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(OC)cc5[nH]4)c3c2)cc1 586952963 LDCCHPAGYVEYHE-UHFFFAOYSA-N 490.541 4.692 0 1 JJAF CCOc1ccccc1[C@](N)(c1nc2cc(Br)c(F)c(F)c2[nH]1)C(F)(F)F 587093867 YWKDDORLFJJWEV-INIZCTEOSA-N 450.205 4.767 0 1 JJAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349057 TWIMEPRAUFLERE-IGKIAQTJSA-N 473.456 4.869 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccccc4)c(Br)n1)[C@@H](C2)C3=O 587417568 NYASPOPMIHPNLY-KSFYIVLOSA-N 452.304 4.920 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)Nc4ccccc4Cl)c(OC)c1)[C@@H](C2)C3=O 587419923 NUHJWGMXUXHOEE-MRDQGFSESA-N 479.916 4.863 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1 587541169 DJYRQCRBICCGEV-XUZZJYLKSA-N 454.862 4.776 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)n1 587579543 DNWHRFMHZSTSSP-WIOPSUGQSA-N 456.454 4.531 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ncccc3Br)c(=O)c3ccccc23)cc1OCC 587669258 HIQKLFDOFYREBC-UHFFFAOYSA-N 494.345 4.707 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 587770798 RCLUKTNVORLUKA-OYLFLEFRSA-N 451.339 4.913 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587771807 XUCKZXJTMKLOEW-CMJOXMDJSA-N 475.402 4.991 0 1 JJAF COc1ccc(OC)c([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23NCCc2ccc(F)c(C)c23)c1 962303068 UJAZODGTLWZFLL-KDYSTLNUSA-N 470.585 4.917 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]1(C)c1ccc(Br)cc1S(C)(=O)=O 962372625 IZEJWVSUDUNQMR-OAQYLSRUSA-N 479.465 4.574 0 1 JJAF O=Cc1ccccc1Oc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962646006 VVAWMJRWLGXWCN-UNMCSNQZSA-N 457.404 4.878 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCCc3ncncc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681553 SIPJPODMYROCMX-RUZDIDTESA-N 483.490 4.791 0 1 JJAF Fc1cccc2c1[C@@H](c1c3ccnc-3[nH]c(I)c1F)N1CCC[C@@H]1C2 963099722 JVWPCPVLXRVWGA-DIFFPNOSSA-N 451.258 4.507 0 1 JJAF O=C(O)CCCC[C@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963223312 AEPJVNOXNLIKJF-LBNVMWSVSA-N 454.526 4.876 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(Cc1ccccc1)CN(C)C 963855093 RGANIFFPCSZIMU-AJTFRIOCSA-N 452.595 4.631 0 1 JJAF COc1cc(N[C@H](C)CCCNC(=O)/C=C/C(=O)Nc2ccc(Cl)cc2)c2ncccc2c1 1857621299 GOAHXYIUPYJABC-FMQWLBJXSA-N 466.969 4.789 0 1 JJAF COc1ccc2nc(C[C@@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@@H]3CC(=O)O)[nH]c2c1 2356604778 GIYBIAHXIFSGNX-NVXWUHKLSA-N 477.483 4.626 0 1 JJAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 767637 XKLZABDVVODMAV-XJUOHMSHSA-N 483.337 4.530 0 1 JJAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1 776931 HQESDCIAQOHQEI-OALUTQOASA-N 456.926 4.713 0 1 JJAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4041919 QXEOBJUGNHBFTJ-VPUSJEBWSA-N 457.574 4.664 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2OC)c1 4078955 CGRRCLFNMDFFHS-XNMGPUDCSA-N 473.573 4.568 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205637 WXAXDLTUEYMRFU-FPOVZHCZSA-N 496.808 4.791 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCC(C)(C)CO 4273799 UVKMDSNMTBALCL-VQTJNVASSA-N 469.420 4.606 0 1 JJAF CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 5940464 CYIRYOABMSXHDK-OAHLLOKOSA-N 451.403 4.522 0 1 JJAF CC(C)Cc1ccc([C@H](C)C(=O)OCCCOc2no[n+]([O-])c2Sc2ccccc2)cc1 13918915 UQJQCSMAMIPARR-SFHVURJKSA-N 456.564 4.774 0 1 JJAF C[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)C1 20152522 JFSJEFFHQLQDTL-UMEGOILYSA-N 468.041 4.564 0 1 JJAF CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1 26825276 QXVGJSQBMXLJEN-UHFFFAOYSA-N 456.622 4.914 0 1 JJAF CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)O 29053838 VLNHDFGBHPLYER-LLVKDONJSA-N 453.944 4.951 0 1 JJAF CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)/C(=C/C(=O)O)CCCC2 29397082 UIEHKVJYQXYHLR-CAPFRKAQSA-N 468.561 4.925 0 1 JJAF CC(C)COC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)OCC(C)C 29549604 SGEMSTRJPLAZAU-UHFFFAOYSA-N 470.610 4.937 0 1 JJAF CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82081015 GOOZJRAREAOCNI-HXUWFJFHSA-N 486.037 4.688 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@@H](C(N)=O)C4)nc3-c3ccccc3F)s2)cc1 82175739 DPNPRGKEWJDLCX-QGZVFWFLSA-N 489.576 4.784 0 1 JJAF CN1CCC(c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1 95562683 KDVSDCOOYFNFIM-UHFFFAOYSA-N 462.642 4.625 0 1 JJAF CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cccc2ccccc12)c1ccccc1 95592865 BJTHPUJYOHZDGS-URLMMPGGSA-N 466.625 4.996 0 1 JJAF O=C(c1ccccc1)[C@H]1N[C@@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 100989329 WMWJWVVDNQAKMI-MLNNCEHLSA-N 465.336 4.695 0 1 JJAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F 101390138 HUDRNHDOXYDWCB-UCGXPXSYSA-N 488.550 4.817 0 1 JJAF COc1cc(OC)c(/C=C2\SC(=O)N([C@@H](C(=O)C3CC3)c3ccccc3F)C2=O)c(OC)c1 103264243 DQAJVCHJDHWDDR-GUBQRQEFSA-N 471.506 4.608 0 1 JJAF CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2ccnn2C)s1 143275737 URQXSAGNGHPINO-UHFFFAOYSA-N 467.576 4.618 0 1 JJAF CCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146761632 ACPKUHCMJWKXFI-UHFFFAOYSA-N 473.501 4.756 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCO 169695542 PKCYVCPQLZYCSW-LOSJGSFVSA-N 477.582 4.675 0 1 JJAF Cc1nc2c(s1)[C@@H](c1cc(Cl)ccc1OCC(=O)O)N(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 206873203 YWVPPYVODQKCGF-YZZKKUAISA-N 482.989 4.846 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@@H]3C[C@H]4C[C@H]3[C@H]3[C@H]4[C@H]3C(=O)O)ccc2F)cc1F 254043450 NJDXEXYIQVSAJU-JIEPINJISA-N 499.598 4.694 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CCc1ccccc1 299881378 NXDDEJMVCUFUPH-QTPVDRKMSA-N 462.634 4.709 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)nc2c1 586917445 FXLJTINIBQRUQH-UHFFFAOYSA-N 485.334 4.629 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 586998196 ZHFDAMCNJMLEMO-UZLBHIALSA-N 488.386 4.728 0 1 JJAF 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962700073 PQKRCFSLADEAMF-FGZHOGPDSA-N 499.526 4.887 0 1 JJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2c1ccc(Br)cc1N1CCOCC1 962713564 SCQFTUDCORXEQV-UZUQRXQVSA-N 477.443 4.878 0 1 JJAF C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962893782 GGNCFSGDGKXMTI-OQJFRWBTSA-N 453.598 4.944 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1nn(C)c3cccc(Cl)c13)N(C(=O)c1ccccc1N)CC2 963141015 ODLYSPDDSHSDIN-VWLOTQADSA-N 476.964 4.614 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccccc1OC(F)(F)C(F)F 963151967 SOKRGFMGEBYNSW-TZMCWYRMSA-N 476.448 4.716 0 1 JJAF C[C@]12CC[C@@H]3[C@H]4CC[C@@]5(C=C4CC[C@H]3[C@@H]1CC[C@@H]2O)N[C@H](C(=O)O)Cc1c5cnc2ccccc12 963228896 OPXQDUQWMRFLOY-PSTWURIXSA-N 472.629 4.963 0 1 JJAF Oc1ccc2c(c1)[C@](c1cccc(C(F)(F)F)c1)(c1ccccc1CN1CCOCC1)NCC2 963328496 GWFKJPNYHZDSOB-SANMLTNESA-N 468.519 4.681 0 1 JJAF COC(=O)[C@]1(C)CCCC[C@@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963914659 IWRDORMOCOULIO-LOSJGSFVSA-N 484.000 4.778 0 1 JJAF Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@](c3ccc(OCCC4CC4)cc3)(C(F)(F)F)C2)cc1 1772586947 UUPDAYOBAHCXJB-XMMPIXPASA-N 483.494 4.576 0 1 JJAF COc1cc(C(=O)N2C[C@H](C)OC[C@H]2C)cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12 1772643099 SEGYJLUYAXVVDW-TYILLQQXSA-N 461.921 4.862 0 1 JJAF CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(Cc5ccccc5)nn4)cc3)nc2c1 1857537192 VCJOKRXWQPPHGS-UHFFFAOYSA-N 465.561 4.772 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(F)cc2)nc2sc(C)cn12 1857546010 GRFJGHLFZQGQHX-UHFFFAOYSA-N 483.565 4.871 0 1 JJAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(F)(F)c3ccccc3)sc21 1857571800 IJMFXFRREJQUON-UHFFFAOYSA-N 470.541 4.562 0 1 JJAF CC(C)Cn1nc(-c2ccccc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2cccnc2C1 1857582397 OLXARLPUZALALO-UHFFFAOYSA-N 469.545 4.912 0 1 JJAF NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CNC(=O)C(F)(F)F)ccc23)c1 1857604786 OIWKYMMYTWFKNB-UHFFFAOYSA-N 469.479 4.676 0 1 JJAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2ccccc2Cl)cc(OC)c1OC 1911572441 LSWOWMVINVLOQV-OWZKRDHZSA-N 458.986 4.681 0 1 JJAF CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCN 2356285028 KCWGBXXAJHVZNN-DEOSSOPVSA-N 499.585 4.905 0 1 JJAF CC=C(C)C(=O)O[C@@](C)(Cc1ccccc1)[C@@H]1Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356322018 OPKSJUHXJDOEND-LSYYVWMOSA-N 462.542 4.532 0 1 JJAF CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccccc4Cl)no3)C2)cc1 61895943 OQWAQZZUTSOEGQ-KRWDZBQOSA-N 466.925 4.559 0 3 JJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 772764 PBCUYGWSXMXWEN-OYRHQHFDSA-N 464.949 4.680 0 1 JJAF CCCCc1ncc2n1[C@H](c1ccc(-c3ccccc3-c3nnn[nH]3)cc1)CC[C@@H]2N1C(=O)CCC1=O 1540005 SVWHYHQINAQSOP-GOTSBHOMSA-N 495.587 4.646 0 1 JJAF COc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)cc1OC 1743647 NIKYDTDTULWRNP-GOSISDBHSA-N 474.465 4.649 0 1 JJAF CCCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2108606 SLILBHFLMTZIHA-HHHXNRCGSA-N 458.562 4.718 0 1 JJAF biogenic CCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3792195 WBCQJEXSKJETDT-UHFFFAOYSA-N 492.452 4.877 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4039371 OUXHXVVLWGCCLM-PXJZQJOASA-N 484.644 4.969 0 1 JJAF CC[C@@H]1CCCCN1CC(=O)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21 8590039 LZFDXUZRNOQSES-OAQYLSRUSA-N 460.574 4.916 0 1 JJAF CCN(Cc1ccccc1)C(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3cccc(Cl)c3C)c21 9645171 VJQGNXQACXWEDX-UHFFFAOYSA-N 462.981 4.815 0 1 JJAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2cccc(Cl)c2)C1=O 12358440 JPVUOVNBLFZWJE-HSZRJFAPSA-N 451.906 4.730 0 1 JJAF CCCC[C@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3OC)c2c1 26487473 YDNSVRRNOWIEJT-KRWDZBQOSA-N 489.580 4.619 0 1 JJAF CCN(CC)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27734955 TYLZCCFVRQZFJF-PKTZIBPZSA-N 477.026 4.802 0 1 JJAF COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Br)cc1 27768816 OSFRZFGYJVIYCJ-URXFXBBRSA-N 457.412 4.611 0 1 JJAF CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C 40919079 HXFQPJSSCJUGEN-UHFFFAOYSA-N 462.381 4.756 0 1 JJAF Clc1ccc([C@H]2NC(N3CCN(c4ccccn4)CC3)=NC3=C2CCc2ccccc23)cc1 45299529 MSNNRYGNMIHBPM-RUZDIDTESA-N 455.993 4.915 0 1 JJAF O=C1NCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 45349286 DSNDRFNBUJSXEM-JOCHJYFZSA-N 483.543 4.629 0 1 JJAF CC(=O)Nc1cccc(N2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1 58591166 KISLMUFPBIQGQG-UHFFFAOYSA-N 486.595 4.747 0 1 JJAF COc1cc(F)ccc1[C@@H](CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCCCC1 64298248 DUDNDSSCNSGTAA-HXUWFJFHSA-N 458.958 4.522 0 1 JJAF CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3cc(Br)ccc32)cc1 66259603 GTYCKXAYIWTTCB-UHFFFAOYSA-N 476.440 4.516 0 1 JJAF COc1cc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82184821 SKKGYBMRCQEINX-GOSISDBHSA-N 465.941 4.652 0 1 JJAF Cc1oc(-c2cccc(Br)c2)nc1CNCc1ccc(OC(C)(C)C(=O)O)cc1 95560154 QDWLFLJRLKHMDR-UHFFFAOYSA-N 459.340 4.944 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2cnn(Cc3ccc(Cl)cc3)c2)cc1F 95584027 PYNBJCNJQSPKGM-UHFFFAOYSA-N 464.931 4.774 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 95688794 UBWMIYXJQVYFAA-OUDXUNEISA-N 499.627 4.571 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104527304 IJJPNEYMLCIIJH-FVQILVSRSA-N 466.666 4.999 0 1 JJAF CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)c(F)c2)c1 167031888 YRMFDWPQZRSCJJ-OAQYLSRUSA-N 473.508 4.692 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCCO 169696153 JMQHHVMETYWQGS-ZEQRLZLVSA-N 477.582 4.675 0 1 JJAF CCc1nn(Cc2ccc(NC(=O)C3CCC(C(F)(F)F)CC3)cc2)c(CC)c1CC(=O)O 169704004 ODRKQWBMEAYMCD-UHFFFAOYSA-N 465.516 4.991 0 1 JJAF O=C(OCc1cn([C@H]2CN(CC3CCCCC3)[C@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 195471421 UATNOEAMBKKVFN-GMQQYTKMSA-N 474.605 4.564 0 1 JJAF COc1cc(OC)cc(N(CCN2CCC[C@@H]2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204159308 ZRJOWLUBZFAUCV-IBGZPJMESA-N 472.593 4.670 0 1 JJAF COc1ccc(-c2cnn(C[C@H]3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)cc1 299858984 UUMBINHAKQRSCW-FQEVSTJZSA-N 496.563 4.854 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@@H]2c2ccc(Cl)cc2Cl)cc1 299870593 WNHWHFHOTYLCBQ-GCJKJVERSA-N 474.369 4.615 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(Cl)c(Cl)cnc2[nH]1 586938562 WQLGUHOKXHWCNC-CYBMUJFWSA-N 459.424 4.654 0 1 JJAF CCCCCCOc1ccc(Br)cc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586981378 JSTWPAATLIDQDM-UHFFFAOYSA-N 452.374 4.599 0 1 JJAF Brc1cnc(Br)c2[nH]c(-c3cnn4cccc(Br)c34)nc12 587006399 IWYWCHASWRSWGS-UHFFFAOYSA-N 471.938 4.560 0 1 JJAF COc1cc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587010066 FRBVNFLGXHZDQB-ZIIBWEGUSA-N 491.973 4.596 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(OC)nc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587054718 HWDHMPFGNKVBRA-SFHVURJKSA-N 459.333 4.838 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337008 ZODNXUAWLWJHKV-UPVQGACJSA-N 455.869 4.787 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cc(F)c(F)c(OC)c1F)CC2=O 587464965 CTNDNRVUSUHBSK-QHCPKHFHSA-N 452.425 4.585 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587543267 BLOOCBVDBVXKPA-BWKNWUBXSA-N 480.419 4.724 0 1 JJAF O=C(O)c1ccccc1[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610918 RFVVHXSWBPCHNT-ABYGYWHVSA-N 496.471 4.767 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(=O)O)cc2)(c2cccc(O)c2)N1 587834679 SSPWOWOUDNTKHN-ZLOXQWCVSA-N 456.311 4.818 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846193 HDGXJWBSGKCXHQ-MPBGBICISA-N 454.361 4.907 0 1 JJAF O=C(Cc1ccccc1)c1c[nH]c([C@]2(C(Cl)(Cl)Cl)NCCc3nc4ccccn4c32)c1 962985570 PRHJSQFTGKLAOI-QFIPXVFZSA-N 473.791 4.847 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 963177508 NYMGBVRYVFLFLD-WKUQZLKGSA-N 464.915 4.695 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@]2(C(C)(C)C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963222085 KENKTWVSXXCERH-CUNXSJBXSA-N 467.610 4.722 0 1 JJAF COc1ccccc1CCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(C(F)(F)F)cc3)n12 1772579529 ZFKRLPIIIJOIPX-UHFFFAOYSA-N 480.450 4.830 0 1 JJAF COc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-n2cccc2)cc(OC)c1OC 1857556626 ULUGFNGMACYREN-UHFFFAOYSA-N 484.965 4.712 0 1 JJAF COc1cccc(C(=O)Nc2cccc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)c2)c1 1857558099 GRFHCKHTTFAPPI-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF COc1ccc(OC)c2c1C[C@H]1c3cc(Cc4ccc(N5CCN(C)CC5)cc4)sc3CCN1C2 1857642064 NKUHXVIFVHZWBF-SANMLTNESA-N 489.685 4.763 0 1 JJAF CO[C@]12CCc3ccc(C)c(C)c3C1=CC[C@@H]1[C@]3(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]3CC[C@]12C 2356677699 VTDWUHQUEUBDSA-LOOWDMNISA-N 468.634 4.677 0 1 JJAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](c2ccc(=N)[nH]c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356744237 NSLGRCVBXGEWIB-LNYUQPRGSA-N 460.530 4.510 0 1 JJAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CC[C@H]([C@@H]2C[C@@]4(O)C[C@H]2OC(=O)[C@]4(C)O)[C@]1(C)CC3 2356835420 KRPNEGCSSKRXPW-UITHTRNHSA-N 496.644 4.545 0 1 JJAF C[C@@]12C(=O)N(c3ccc(C(=O)Nc4cccc(F)c4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2112215 KIMDEJBFTFVLDL-HHHXNRCGSA-N 468.488 4.799 0 1 JJAF biogenic O=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN=C1c1c[nH]c2cc(Br)ccc12 15266884 LJVUNJVGWMVCQH-SFHVURJKSA-N 486.167 4.834 0 1 JJAF biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCCC4)CC(=O)N23)c1 15954879 MJSQSRWIJXBFDJ-SQHAQQRYSA-N 457.574 4.584 0 1 JJAF biogenic O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 20134621 JPPUZTAKOLVCCO-XZOQPEGZSA-N 454.555 4.865 0 1 JJAF CNC[C@@H](CCN1CCC2(CC1)C[S@@](=O)c1ccccc12)c1ccc(Cl)c(Cl)c1 26578805 SGEMGJOQCPSDQL-LBEKAKSKSA-N 451.463 4.842 0 1 JJAF COc1ccc([C@@H]2CC(=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1 40873260 UPVMFQMNOHCVCH-SGLFEJPPSA-N 483.568 4.974 0 1 JJAF O=S(=O)(Nc1ccc(CCN2CCCC[C@@H]2CCN2CCCC2)cc1)c1cccc2cccnc12 45194547 MCFYKNUJZBNHQY-AREMUKBSSA-N 492.689 4.919 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1 45368533 VVTDHDJLGYYTGA-UHFFFAOYSA-N 481.637 4.592 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3cccc(C)c3)s2)cc1 82173275 UPAURIRZUXRKLS-UHFFFAOYSA-N 485.613 4.920 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1 95584908 QSDQKMXUDONFLJ-UHFFFAOYSA-N 468.347 4.828 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1F 95699655 VXJHNJFFJGWPLE-KYTVRQNUSA-N 481.612 4.530 0 1 JJAF CCc1ccnc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1 100078450 HGVWDZDOTLXAAP-HHHXNRCGSA-N 475.593 4.562 0 1 JJAF COc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c4ccccc4nc-3c2O)cc1 100705612 ZYCVFAFFFZPWPS-UHFFFAOYSA-N 462.575 4.590 0 1 JJAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCCCc3ccccc3)C2)C1=O 101645286 FMVLLBKPIWVYKM-ISKFKSNPSA-N 476.617 4.868 0 1 JJAF CC1=C(C(=O)N2CCOCC2)[C@H](c2cc(Br)ccc2F)C2=C(O)CC(C)(C)CC2=N1 103646622 FBUQHNYCFCTWNR-FQEVSTJZSA-N 477.374 4.891 0 1 JJAF COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)nn1C)C2=O 149962731 LXERHGYQVXUJRQ-NRFANRHFSA-N 491.983 4.562 0 1 JJAF OCc1cc([C@@H](O)CNCCc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)ccc1O 169351191 PXTHHNZHJUBWKP-DEOSSOPVSA-N 461.389 4.669 0 1 JJAF CC(C)(C)c1[nH]nc2c1[C@H](c1ccccc1OCC(=O)O)N(c1ccc(-c3ccon3)cc1)C2=O 169696792 RPPBNXPYURTLBF-QHCPKHFHSA-N 472.501 4.575 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](CO)(Cc5ccccc5)C4)cc23)ccn1 203725286 HVYQYAFNZIVIOS-NEKDWFFYSA-N 454.574 4.827 0 1 JJAF O=C1Nc2cc(NC(=O)c3cccn(-c4ccc(Cl)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1 205816846 UDMYEAZQRQCCMJ-BKUYFWCQSA-N 456.889 4.564 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@@H]3CC(F)(F)CCN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 206346851 PUGZVOIAQZWBIK-IBGZPJMESA-N 482.449 4.809 0 1 JJAF C/C=C(\C(C)C)[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257428226 GQSRIBUSVVSLSQ-QHHRMRMESA-N 462.715 4.937 0 1 JJAF endogenous,in-man Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCC(N(C)C)CC4)CC3)cc12 261174980 URKCAOFFCQNXQW-XUTJKUGGSA-N 471.715 4.978 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc(Cl)c4[nH]3)cccc12 586943578 FLDNZEWEOVRRCU-IBGZPJMESA-N 486.041 4.584 0 1 JJAF Cc1nc2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc2cc1Br 586968121 JYRUTTCVXZKITD-CHWSQXEVSA-N 499.438 4.878 0 1 JJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H](N1C(=O)c2ccccc2C1=O)CCC3 586987716 DCUIEWHQCBFRBY-HNNXBMFYSA-N 460.489 4.695 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@H]2CCCC[C@@H]21 587027151 PUQLAOYHEMCUSN-AABGKKOBSA-N 488.617 4.759 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1 587081654 SLDYWHXBTAEWOA-UHFFFAOYSA-N 480.981 4.624 0 1 JJAF O=C(CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)c1ccc(F)cc1 587163172 LODURYMPRWGNPC-UHFFFAOYSA-N 457.914 4.972 0 1 JJAF Cc1cc(C)c2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2c1 587176879 IDGUZESTNNOWNF-GASCZTMLSA-N 492.574 4.544 0 1 JJAF COc1ccc(C)cc1NCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587229287 UFOVNIBYANPIHO-UHFFFAOYSA-N 480.590 4.734 0 1 JJAF CN1CCO[C@H]([C@@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587331395 PMCCKSUGLXYXAU-KYPHJKQUSA-N 467.924 4.770 0 1 JJAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351530 MXADDODSDYTWDU-JYFHCDHNSA-N 450.462 4.748 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599359 WVSWMUHVLOBZTJ-ZEQKJWHPSA-N 450.487 4.691 0 1 JJAF O=C(O)c1ccc([C@@]2(c3cccc(O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587606686 FIRZONKZHPWNLG-HOFKKMOUSA-N 454.434 4.701 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCSCC1 587619980 WJWRIZZECSYOOX-OZXSUGGESA-N 463.555 4.653 0 1 JJAF CC[C@H](C)c1ccc2[nH]c(C)c(C[C@]3(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC3=O)c2c1 587642588 NIGRCYYUUWMHMW-QMTYFTJSSA-N 456.583 4.902 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(OC)ccc3OC)c(=O)c3ccccc23)cc1OCC 587668723 CDRZGBVWFKMNDT-UHFFFAOYSA-N 474.513 4.567 0 1 JJAF COC(=O)c1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Br 587675482 BVRLDTRCRCILSJ-OVWNDWIMSA-N 471.164 4.935 0 1 JJAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587716131 INDVIJRBSZWJTO-LILOVNGRSA-N 482.243 4.579 0 1 JJAF COCCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587751816 ZBJBKVLTFJDRTB-RXSFTSLZSA-N 459.400 4.658 0 1 JJAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1OC 587805304 FPKIIEDHPKESQR-SVLHDBBDSA-N 462.359 4.872 0 1 JJAF COC(=O)c1ccc(-n2c(OC(C)(C)C)cc(-c3ccccc3)c2O)c(O[C@@H]2CCOC2)c1 587924507 AWWXLXSCOVWGFJ-LJQANCHMSA-N 451.519 4.982 0 1 JJAF COc1cccc(C(=O)c2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2)c1 587932917 RUDZOBRIXHMACK-UHFFFAOYSA-N 451.486 4.529 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961618201 YCWUEROJUUSDTB-ZCYQVOJMSA-N 453.424 4.668 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2ccccc2Cl)([C@H]2CC[C@H](C(=O)O)CC2)N1 962631322 KGIZXWXWVQIMFI-XXPRXCIHSA-N 497.897 4.972 0 1 JJAF CCOC(=O)c1cccc([C@]2(c3ccc(CN4CCCC4)cc3)c3ccsc3CCN2C(N)=O)c1 962699239 IANSBACZUVLHNM-MUUNZHRXSA-N 489.641 4.749 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@]1(NC[C@@H]3CC(=O)N(C)c4cccc1c43)[C@@H](c1ccc(OC)c(OC)c1)O2 963025234 JRQIAYHIYSNACF-VZILEOBVSA-N 498.579 4.531 0 1 JJAF C[C@]1(c2sc(N3CCNCC3)nc2-c2ccccc2)NCCc2c(Cl)cc(Cl)cc21 963117075 CHVOBHCVIFNBMI-QHCPKHFHSA-N 459.446 4.936 0 1 JJAF Cc1nn(-c2ccc(F)cc2)cc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172724 CZHNORBEBGIAFX-MOPGFXCFSA-N 453.823 4.680 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)c[nH]c3nccc2-3)N1C(=O)c1ccccc1 963416330 OJUGKGOHTPUWEI-NZQKXSOJSA-N 470.916 4.890 0 1 JJAF CN(C)CCOc1ccc([C@]2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772656986 OVMAUAKWDNZBTI-NDEPHWFRSA-N 490.579 4.686 0 1 JJAF c1csc(Oc2ccc(Nc3nc(N4CCOCC4)nc4c3ncn4C3CCCC3)cc2)n1 1857539327 ZFOOHCKOTXDSBU-UHFFFAOYSA-N 463.567 4.770 0 1 JJAF COc1cc([C@@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)C=C[C@@](C)(CCC=C(C)C)O4)ccc1O 2356336430 KQYSCOBBQXGSPJ-KKUQBAQOSA-N 452.503 4.694 0 1 JJAF COc1cc([C@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@H]2O)cc(OC)c1O 2356397082 GBRWZUMUFWROIE-KAYWLYCHSA-N 484.545 4.733 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2CC=C3[C@@H]4CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@@]4(O)CC[C@]32C)OC1=O 2356871363 XZYMFAZTSSWKHD-IYXWABLZSA-N 484.633 4.641 0 1 JJAF COc1ccc(NC(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@@H]2Cc2ccccc2)cc1 206043510 SGPRBQVYEXKPNX-HQQJGFCBSA-N 461.606 4.999 0 3 JJAF COc1ccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1Cl 8594763 JDUDYHAXSWQFNP-SFHVURJKSA-N 490.995 4.949 0 1 JJAF O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 8600632 PNXIAUFOBBHJAM-UHFFFAOYSA-N 469.975 4.953 0 1 JJAF Cn1nnc(-c2cc(-c3ccoc3)c3ccc(OCc4cccc(C5(O)CCOCC5)c4)cc3c2)n1 13759165 CKLYTSMWXULDEQ-UHFFFAOYSA-N 482.540 4.867 0 1 JJAF CCCCc1nc(Cl)c(CNC(=O)NC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13823702 VZWGHOXZZXBEEX-UHFFFAOYSA-N 454.958 4.722 0 1 JJAF C[C@](O)(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 23360855 AIFFHNCKAUEKKT-LJAQVGFWSA-N 480.599 4.986 0 1 JJAF CN1C(=O)[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21 27424547 LOQZDKLYWUACIT-OAQYLSRUSA-N 452.436 4.667 0 1 JJAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCCC(=O)O)n1 28464589 ZLPMWJBKAXVFAC-UHFFFAOYSA-N 470.566 4.676 0 1 JJAF COC(=O)Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1 29482691 ALMDEWURCSIRPS-UHFFFAOYSA-N 492.373 4.893 0 1 JJAF CCOc1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)O)c(=O)n2Cc1ccccc1OC 29550707 OBDYUWQKVMPPJI-UHFFFAOYSA-N 489.524 4.840 0 1 JJAF Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O 35305214 KFFXNJCFHDAUNV-UHFFFAOYSA-N 469.585 4.809 0 1 JJAF CCCCCCNC(=O)Nc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12 43073899 UHZWEAJPLMCKAX-UHFFFAOYSA-N 477.517 4.989 0 1 JJAF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 58608748 AKLNTCAMXUXWIN-QMKUDKLTSA-N 452.407 4.808 0 1 JJAF COc1cc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82179795 DIIPBNAVLRHNHE-JOCHJYFZSA-N 486.620 4.737 0 1 JJAF C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)C[C@@]23C(=C[C@H](OC)C[C@@H]12)C(=O)O[C@H]3OC(C)=O 84153917 JSWBVYDAGNPQEZ-USDDFDHHSA-N 474.594 4.661 0 1 JJAF biogenic,in-vitro O=C(Nc1ccc(N2CCCCC2=O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 84653528 URHWLFILSHVATG-SANMLTNESA-N 483.568 4.906 0 1 JJAF CCNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C 95593494 XICNRCNRMHETNG-UHFFFAOYSA-N 464.562 4.946 0 1 JJAF CCOC(=O)c1ccccc1SN1C(=O)C(=O)c2cc(Br)cc(Br)c21 95594885 AKVIVLBHZGAFGR-UHFFFAOYSA-N 485.153 4.625 0 1 JJAF Cc1[nH]c2c(c1C(=O)N1CCC(N3CCCCC3)CC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21 96284765 HDZYCUZNQKCOGY-DAFNUICNSA-N 476.596 4.752 0 1 JJAF N=C(NCCCCO)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1 101101158 NSBBUQDTZMHQCK-UHFFFAOYSA-N 476.400 4.786 0 1 JJAF Nc1nc(-c2ccc(-n3c(-c4ccncc4)nc4ccc(Br)cc4c3=O)cc2)cs1 103187682 XNRRMXJRWIDMBQ-UHFFFAOYSA-N 476.359 4.916 0 1 JJAF Cc1ccc(C)c(C2=C(OC(=O)Cc3ccc(C(F)(F)F)cc3)C3(CCC(=O)CC3)NC2=O)c1 103210507 VZCCLBJWGSSMBZ-UHFFFAOYSA-N 471.475 4.831 0 1 JJAF O=c1c(Cc2cccs2)cc(-c2ccccc2)nn1CCCN1CCN(c2ccccc2)CC1 103219287 LURUYORJHIRZTA-UHFFFAOYSA-N 470.642 4.775 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3Cl)CC2)C1 103233556 MLCJTDKCAGMUIX-UHFFFAOYSA-N 481.902 4.898 0 1 JJAF COc1cc(C)ccc1OC(=O)[C@@H]1CCCN1C(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 103276648 SIBWBLBVXFIQIE-YKSBVNFPSA-N 471.553 4.935 0 1 JJAF CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1 137319718 PURYJFFLQNINCL-IHWYPQMZSA-N 499.615 4.659 0 1 JJAF Cc1cn(-c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C)c3n2)cn1 148265287 ZCOZPILMWIXNCR-UHFFFAOYSA-N 483.536 4.504 0 1 JJAF Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)N1CCCC1 169311304 ORNGMCOHJPKCTI-UHFFFAOYSA-N 493.529 4.790 0 1 JJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(Cl)cc2)c1 169707080 VSOHWLGNQUCTCB-OAHLLOKOSA-N 458.896 4.769 0 1 JJAF O=C(NCc1cccs1)[C@@H](Cc1ccccc1)Nc1ccnc(NCCc2ccccc2)n1 206776971 YMCNDMGXNRTWMD-HSZRJFAPSA-N 457.603 4.532 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C 261157518 QGLWEIVMEWURAD-JFXUFBAZSA-N 455.643 4.600 0 1 JJAF CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@H](C)C(=O)NC(N)=O)CC1 299804919 QJPUVHWJHIBPQG-RCCFBDPRSA-N 471.642 4.926 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1 587007054 LEWDYMSNLPAJFE-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6nc(N)nc(Cl)c6[nH]5)cc4)nc(O)c23)C1 587037818 IXOVEAZNHDESIJ-SNVBAGLBSA-N 477.981 5.148 0 1 JJAF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2c(O)nc(N)nc2[nH]1 587198342 YYBTWJRGFJZINH-UHFFFAOYSA-N 478.512 4.693 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)CC(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327835 HWQACYIFNUESKF-UPVQGACJSA-N 476.472 4.844 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1SCC(=O)O 587369729 OEUNVGBJBWLISO-ZCYQVOJMSA-N 468.502 4.991 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)cc(I)c1)[C@@H](C2)C3=O 587430230 ZNYIGDWYBUAAFU-GUYCJALGSA-N 471.088 4.551 0 1 JJAF COc1ccc2c(c1Br)[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548394 UGKWRQKMJFTRBT-XXBNENTESA-N 453.288 4.967 0 1 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4.602 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4OC)ncnc3cc2OC)CC1 201598807 DHTDOGSGNQBTMY-UHFFFAOYSA-N 468.941 4.600 0 1 JJAF Cc1cc(NC(=O)N2CC=C(c3ncc(-c4nc(CO)no4)cc3Cl)CC2)ccc1C(F)(F)F 205057026 YPIKNDWWQMAEDU-UHFFFAOYSA-N 493.873 4.926 0 1 JJAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2F)cn1)C(F)(F)F 221620359 QESHMODRPYVTIK-QHCPKHFHSA-N 490.432 4.684 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4C=C(OC)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 254133657 WJHQHAFOOMOTBJ-KOVJIZEPSA-N 484.589 4.727 0 1 JJAF C/C=C/[C@@H]1O[C@H]([C@@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C 255201587 CAYGMWMWJUFODP-XTQDXMMJSA-N 456.623 4.981 0 1 JJAF O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCCC3)cc2)C(=O)O1)c1ccc(Cl)s1 299863205 OVRZHQBGASGSDH-NRFANRHFSA-N 499.036 4.933 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C/c3ccc(Br)c(OC)c3)[nH]c2c1 586978302 ZWQZQTARJOWJAH-YRNVUSSQSA-N 464.385 4.535 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(C(=O)O)cc2[nH]1 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496.604 4.840 0 1 JJAF C[C@H]([C@H](O)C(=O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356866500 WFHRWOIAZZXVEL-IKOLBXFBSA-N 488.709 4.859 0 1 JJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc(OC)cc2)=N[C@H]1c1ccccc1 36379143 AKQOTACIANWRTH-SANMLTNESA-N 455.558 4.845 0 3 JJAF Cc1ccc(CNS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)cc1 3021758 ZCPZTQDBQXOSQV-UHFFFAOYSA-N 466.456 4.884 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208421 VKUSSUNOKBDVMU-CKUXNOBLSA-N 487.358 4.944 0 1 JJAF CCOc1ccc(C(=O)Nc2ccccc2NC(=O)NCC2CCN(c3ccncc3)CC2)cc1 26187311 OYIXFZCQSIZPSC-UHFFFAOYSA-N 473.577 4.771 0 1 JJAF N=C(N)SCCCn1c(-c2cccc3ccccc23)c(C2=CC(=O)NC2=O)c2ccccc21 27846658 RHLRPKGACJKWPF-UHFFFAOYSA-N 454.555 4.518 0 1 JJAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1 28569051 QHFGJWHNWJVSNC-UIOOFZCWSA-N 473.661 4.918 0 1 JJAF CCc1c(Cc2ccccc2Br)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O 29058275 ASUQYVJHGOWTRF-UHFFFAOYSA-N 473.392 4.669 0 1 JJAF CCCCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O 29415041 UCYFBZLXXSECOY-UHFFFAOYSA-N 468.557 4.582 0 1 JJAF Oc1nc2ccccc2n1CCCN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1 29563370 CPYYVNPUVWBHCB-UHFFFAOYSA-N 499.594 4.641 0 1 JJAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C)cc3Cl)c21 34860910 OTJGZLLNJMNMFK-UHFFFAOYSA-N 457.777 4.511 0 1 JJAF CC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1CCN1CCN(C(=O)c2ccco2)CC1 72124445 LZBVDXKZVXPKHV-RUZDIDTESA-N 462.981 4.846 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066632 PQLYDJUTQQYBBT-HDICACEKSA-N 479.581 4.784 0 1 JJAF CN1CCN(CCCC(=O)O[C@@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 82150152 WYGCTGIFKJHZIM-JTCDRLLYSA-N 489.704 4.608 0 1 JJAF CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@@H]4C[C@@H]2O)[C@@H]3C1 96903030 BJSMUQGQPSXQSW-BWQQITLZSA-N 458.683 4.711 0 1 JJAF Cc1cc(C(F)(F)F)ccc1[C@]12C[C@@H]1CN(CCCSc1nnc(-c3ocnc3C)n1C)C2 101636311 KFCVKULFYARZLT-VGSWGCGISA-N 477.556 4.861 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(-c2cc(=O)cc(-c3ccccc3)o2)cc1 103213076 BXTQTMOVMIQASO-HHHXNRCGSA-N 485.536 4.945 0 1 JJAF CC(C)=CC[C@]12C[C@H]3[C@@H](O)[C@@](C(=O)c4ccccc4)(C1=O)C(=O)[C@@](CC=C(C)C)(C2=O)C3(C)C 104691805 PAPKGYKIUKVJKN-RWLUYGKJSA-N 462.586 4.683 0 1 JJAF CCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21 144106799 ULKTZRNXNTWCEU-UHFFFAOYSA-N 480.628 4.937 0 1 JJAF CCCc1cnc(N2CCC([C@@H]3Cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ccc4O3)CC2)nc1 169337176 MDCOIDBGBQWHFK-SANMLTNESA-N 495.620 4.859 0 1 JJAF C[C@H](COc1nccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC[C@H]4N=O)[nH]2)n1)N(C)C 169686161 RJWYJMBVHFBGLF-IIBYNOLFSA-N 469.549 4.678 0 1 JJAF CCC/C=C(\C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H]([C@@](C)(O)C(=O)O)CC[C@]3(C)[C@H]1C2 169727816 XCUSTPKJLLPHMY-BSIZXUBKSA-N 474.594 4.794 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@H]3CC(F)(F)CCN3Cc3cccc(C(F)(F)F)c3)CC2)cc1 206362167 SBLTXBDCCMMRCH-LJQANCHMSA-N 482.449 4.809 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@@H]3C[C@H]4C[C@H]3[C@@H]3[C@@H](C(=O)O)[C@H]34)ccc2F)cc1F 254043446 NJDXEXYIQVSAJU-DQPWZVEVSA-N 499.598 4.694 0 1 JJAF C[C@H](NC(=O)N1CCCC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261190206 YWIPHKSPFPNUSE-JXHRLWIKSA-N 486.563 4.640 0 1 JJAF COc1cccc(-c2cnn(C[C@H]3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1 299858022 PPTBVXFOIIBLHP-FQEVSTJZSA-N 496.563 4.854 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299874156 AXCMRIQGKLAJQM-PZFKOMAXSA-N 497.595 4.581 0 1 JJAF COC(=O)c1cc2[nH]c(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)nc2cc1OC 586920049 JZLPNXXTRMGRMX-UHFFFAOYSA-N 475.013 4.644 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(Oc3ccccc3)cc2[nH]1 586946186 OKUUGYYUUUIFPY-HXUWFJFHSA-N 463.559 4.788 0 1 JJAF CS(=O)(=O)Nc1ccccc1Cc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586949808 AYORNMDGKYYILY-UHFFFAOYSA-N 488.491 4.796 0 1 JJAF O=S(=O)(c1cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955729 UNODOXJJBUQWRQ-UHFFFAOYSA-N 493.951 4.960 0 1 JJAF COc1cc(/C=C\c2nc3cc(I)cnc3[nH]2)ccc1Br 586977890 UZBOGOWPYQKYSA-HYXAFXHYSA-N 456.081 4.504 0 1 JJAF CCCn1cnc2cc(-c3nc4ccc(S(=O)(=O)N(CC)CC)cc4[nH]3)cc(Br)c21 587005554 ZUVWSXQMRKIALV-UHFFFAOYSA-N 490.427 4.783 0 1 JJAF C[C@@]1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C=C(c2ccccc2F)NO1 587158390 WZKVLUKGNHTMMB-QHCPKHFHSA-N 484.940 4.947 0 1 JJAF CS(=O)(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326868 DFKCCXGHQVUZKD-GGAORHGYSA-N 494.462 4.849 0 1 JJAF O=C(O)[C@@H](c1ccc(F)cc1)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337377 RIQMBKDJKFUONY-BJKOFHAPSA-N 479.479 4.690 0 1 JJAF O=C(O)[C@H](c1ccccc1)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344303 NDYNHZBEIIBVED-RPWUZVMVSA-N 461.489 4.551 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587525513 MPOJPVAQHMVQDV-QHCPKHFHSA-N 457.574 4.825 0 1 JJAF Cc1nc(C(=O)O)c([C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587610406 FURKRRCJFCROSO-SBUREZEXSA-N 465.508 4.822 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(C)nn3C)c(=O)c3ccccc23)c(O)c1 587663506 ICSMAIPTBMCZGC-UHFFFAOYSA-N 487.604 4.906 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587666247 CBTLFJYVGFUFEF-GOSISDBHSA-N 487.556 4.732 0 1 JJAF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccc(Cl)cc1 587698280 NQBRYALJVQYPHE-GTJPDFRWSA-N 463.782 4.988 0 1 JJAF COc1cccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587700366 AUHXQLDMJLYFNW-NSPYISDASA-N 460.265 4.896 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587799544 ZXFABKQYFWKVKT-PRWKNARSSA-N 475.314 4.785 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)N1 587850662 RJWUWFWTUQTKMB-XMHCIUCPSA-N 475.383 4.677 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587851735 IZHSCQGSFMXXNL-CWKPULSASA-N 478.387 4.529 0 1 JJAF O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccc(NC3CC3)nn2)cc1 653667730 LERTVUNYCHCFGN-UHFFFAOYSA-N 452.514 4.976 0 1 JJAF COc1ccc2c(c1)[C@](c1ccc(F)cc1)([C@H]1CN(C(=O)OC(C)(C)C)CC1=O)N(C(C)C)CC2 962090373 KXFFANJJPPNZGV-RBJSKKJNSA-N 482.596 4.780 0 1 JJAF CCOC(=O)CCCC[C@]1(c2cc(OC)ccc2OC)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962625638 FKEKYSBJURCVKU-GDJIYFAZSA-N 485.621 4.965 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccc2)(c2c(-c3ccccc3)[nH]oc2=O)N1 962708594 ZSOLNPBLHNYFQS-CPJSRVTESA-N 498.432 4.684 0 1 JJAF Cc1ccccc1[C@@]1(c2ccccc2CN2CCSCC2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963021435 HJWPAARDSLPRPX-JHOBJCJYSA-N 483.681 4.889 0 1 JJAF Clc1ccc2c(Nc3ccc(Nc4nc(Cl)nc(N5CCNCC5)n4)cc3)ccnc2c1 1772606704 ABNUCLKISCPDDY-UHFFFAOYSA-N 467.364 4.623 0 1 JJAF CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C(C)(C)C)ccc23)cc1Cl 1857563245 OYXDGDXXDVCSPC-UHFFFAOYSA-N 478.014 4.787 0 1 JJAF CSc1ccc(/C=C2/C(C)=C([C@@H](C)C(=O)NCCN3CCNCC3)c3cc(F)ccc32)cc1 1857751002 VSXYWSRPALEVFT-VKINRBECSA-N 465.638 4.533 0 1 JJAF CC1=C[C@](C)(O)[C@H](C(C)=CC=CC=CC=CC=C[C@]2(C)[C@H]3OC(=O)[C@@]2(C)C(=O)[C@@H]3C)O[C@H]1C 2356374712 CVXQCMWFBBVLLA-XOOKSCGDSA-N 452.591 4.799 0 1 JJAF CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO 13656993 JDWCBHXJTUFEHW-VXLXPWSCSA-N 491.613 4.843 0 3 JJAF COc1cc(CN2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3ncccc3C)CC2)cc(OC)c1 61925511 VYMLSGWZSABBCP-HHHXNRCGSA-N 477.580 4.664 0 3 JJAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1F 775073 XMSFOLCDHHESJI-GFCCVEGCSA-N 451.267 4.550 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4297006 TXMIBCGGQUEUAI-OEOAZWSVSA-N 487.358 4.944 0 1 JJAF COc1ccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 13441836 GHSGLKFPNQOGGB-BSQOICDSSA-N 484.637 4.713 0 1 JJAF COc1ccc([C@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1OC 14584747 CUXXAUBWEIJETF-LJPAJXQRSA-N 457.526 4.831 0 1 JJAF CNC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC(F)(F)F)cc1 28524769 CBZLVCMFXUKNPK-UHFFFAOYSA-N 456.468 4.920 0 1 JJAF CN1c2cccc3cccc(c23)N(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S1(=O)=O 29563185 LEIJMDSSQGAVTK-UHFFFAOYSA-N 492.620 4.916 0 1 JJAF CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 38322662 ICMBEICBXCICCM-UHFFFAOYSA-N 462.453 4.878 0 1 JJAF COC(=O)c1cccc([C@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)c1 45335271 DKNYUQXICNUKAL-KCZVDYSFSA-N 490.478 4.922 0 1 JJAF FC(F)(F)c1nc2c(N3CCN(CCc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1 45495251 OYOVRFUCIGUGGW-UHFFFAOYSA-N 482.432 4.842 0 1 JJAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1 49089491 PULBQTCEWMDDKC-MHZLTWQESA-N 477.568 4.743 0 1 JJAF NCCCCCN1C(Nc2ccccc2)=Nc2ccccc2[C@@H]1CC(=O)NCc1ccccc1 49766745 LOBBMJWQUWSUHA-SANMLTNESA-N 455.606 4.978 0 1 JJAF COCCN1CCC(Nc2ccc3c(c2)/C(=C(/c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1 51104553 RWHCDDJSGYJEHN-BYYHNAKLSA-N 493.611 4.997 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCCCN(C)C)co1 82071785 YQNIXJIKXVYETA-XMMPIXPASA-N 495.645 4.567 0 1 JJAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1csc(Nc2ccccc2)n1 82084651 RKEHFHORZADRHB-JOCHJYFZSA-N 480.659 4.931 0 1 JJAF C/C=C(/C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2[C@@](O)(C(C)C)CC[C@@]12C 82123375 NUXKLJINNAOFAH-NFEGWDJTSA-N 456.579 4.949 0 1 JJAF Cc1ccccc1-c1nc(N2CCC[C@H](C(N)=O)C2)ncc1-c1nc(-c2ccccc2)c(C)o1 82177434 TWRYBXNWCLDJBJ-FQEVSTJZSA-N 453.546 4.784 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 82197215 GYMGVAIIBUXXMT-JWQCQUIFSA-N 489.616 4.799 0 1 JJAF O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1 114156070 RBNRSVPXZPBXCD-LUCHDKOYSA-N 476.580 4.943 0 1 JJAF Cc1cccc(C)c1N1C[C@@](CN2CCC2)(C(=O)Nc2cc(C#N)cc(C(F)(F)F)c2)[C@H](C)C1=O 142547885 QLYQAUBTRLBIOY-IQGLISFBSA-N 484.522 4.507 0 1 JJAF NC(=O)c1ccc(-c2nccc3c(-c4cnc5nc[nH]c5c4)cccc23)cc1NC1CCC(O)CC1 146483445 PONIXAVFNKQQJM-UHFFFAOYSA-N 478.556 4.654 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 169689250 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COc1cc(-c2nc3cc(OC(C)C)c(Br)cc3[nH]2)ccc1OCC(=O)NC(C)C 587220348 GKHKSPUWHWNHSK-UHFFFAOYSA-N 476.371 4.692 0 1 JJAF CCOC(=O)CNc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587225289 PGZNRSYNHDGIRU-UHFFFAOYSA-N 484.965 4.659 0 1 JJAF CC(=O)Nc1ccc(Br)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540501 OYYCCQDUQUXEEN-NZQKXSOJSA-N 468.303 4.990 0 1 JJAF CCOC(=O)C[C@]1(c2ccccc2OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800309 FJGFBISSLFIYGS-RCDICMHDSA-N 450.348 4.718 0 1 JJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587805310 FSDJUABVYSGQEL-DBOTXTLRSA-N 462.359 4.872 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)c3nsnc23)N1 587857697 MQXRCEHDUSYNNG-NXSYQRQQSA-N 457.166 4.979 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)NCc2ccco2)cn1 587859658 KMBHJLIZHHBIDP-UHFFFAOYSA-N 493.372 4.711 0 1 JJAF CNCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 653676852 LAYXUOKQDHACQF-UHFFFAOYSA-N 457.452 4.808 0 1 JJAF 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453.583 4.669 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCc1ccccc1OC 4296785 HZVQBJWQMKVJMF-VPUSJEBWSA-N 490.556 4.519 0 1 JJAF CCCCc1ncc(/C=C2/C(O)=NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1 13743406 JVGDBLGTHRLTPK-HMAPJEAMSA-N 458.518 4.905 0 1 JJAF CCCCn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051195 TVOTUWSBAXNGEN-UHFFFAOYSA-N 477.931 4.686 0 1 JJAF O=C(COc1ccc(F)c(Cl)c1)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12 34949336 VZOARLYRGACHME-UHFFFAOYSA-N 491.953 4.907 0 1 JJAF O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3cccs3)nc3cc(Cl)ccc23)CC1 35580558 YITOXXLGDDQMLE-UHFFFAOYSA-N 488.997 4.662 0 1 JJAF c1ccc(Cn2nnnc2[C@@H](c2ccc(Oc3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 58592833 TWZYVGSVLWFPII-MUUNZHRXSA-N 495.631 4.558 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)[C@H]1CC[C@@H](C2)N1 68249129 NAYVWRUHNOMLBF-QFBILLFUSA-N 450.464 4.759 0 1 JJAF O=C(O)COc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1 82158339 OIFHSEKQRSFXLI-UHFFFAOYSA-N 454.526 4.520 0 1 JJAF 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4.723 0 1 JJAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2cccc(Br)c2)C(=O)OC)cc1 1772646630 VFEZWLGFXNUNDX-OPAMFIHVSA-N 462.384 4.837 0 1 JJAF Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(C)C)c12 1772647337 AASBUSVYMKRVTO-MRXNPFEDSA-N 485.585 4.616 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772647410 HBSNNSVWXZBHJG-SFHVURJKSA-N 497.976 4.700 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2C)cc1 1857546971 NQBYVYAFKOHUSR-BHIFYINESA-N 477.648 4.598 0 1 JJAF Cn1cc([C@H]2c3ccc(Cl)cc3C=Cc3sc(=NCCc4ccccc4)[nH]c32)c(S)nc1=O 1857636772 RFIYLJXXMIIWJK-OAQYLSRUSA-N 493.057 4.919 0 1 JJAF CC(C)(O)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 1857765993 FMZBTTMJMADFRB-UHFFFAOYSA-N 489.019 4.737 0 1 JJAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356322645 VLCYNQMLUUMSLH-XJUOHMSHSA-N 466.607 4.507 0 1 JJAF CC=CC=CC(=O)N1CC[C@]23[C@@H]4C=CC=C[C@@H]4N[C@@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C=C(C)C)[C@@H]13 2356801698 RQROCZPGHZMMQO-JIUNCBMRSA-N 494.683 4.818 0 1 JJAF CSc1cccc(NC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758501 KZWGYCYJRLQHFH-RXVVDRJESA-N 469.607 4.823 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 771041 CWYDLGXKDQWQOM-RCZVLFRGSA-N 480.586 4.615 0 1 JJAF COC(=O)CC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 1861928 JGZVILFSPZKESZ-UHFFFAOYSA-N 497.327 4.579 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)c1 4052851 REPFKBQVWMBAFB-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@@H](C)C(=O)NCCc3ccc(Cl)cc3)c21 8605252 HCXYUHLYKXIOCY-SFHVURJKSA-N 462.981 4.767 0 1 JJAF CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12 12504481 QHCZROILDUNGRT-UHFFFAOYSA-N 488.803 4.536 0 1 JJAF in-vivo Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F 13559669 HQAXHHVZNNOKSS-UHFFFAOYSA-N 484.554 4.671 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](c2ccccc2C)C(C(=O)O)C(=O)O)cc1 13756156 FCYAXIQNYQLVPY-QHCPKHFHSA-N 471.557 4.885 0 1 JJAF CC(C)CCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21 26750477 ULHLSPKKMHAWKW-VWLOTQADSA-N 470.573 4.803 0 1 JJAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2NCC[C@@H]2c2ccc(Cl)cc2Cl)CC1 29041015 DMNMGAOYTCAYCS-LEOXJPRUSA-N 493.454 4.583 0 1 JJAF CC(C)Nc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2 34986644 ZZIYTDPDYPNEHS-UHFFFAOYSA-N 450.587 4.531 0 1 JJAF O=C(O)c1cn([C@H](CO)c2ccccc2)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O 43023543 CURDSQDCFXPHFD-JOCHJYFZSA-N 451.881 4.665 0 1 JJAF O=C1NCCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 45394487 ZLNFUFOORAFJJW-QHCPKHFHSA-N 497.570 4.672 0 1 JJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(Br)ccc2n1Cc1ccc(F)cc1F 59150122 ZMLBMUCQHFUCIE-UHFFFAOYSA-N 459.246 4.784 0 1 JJAF CC1(C)CC(Nc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC(C)(C)N1 64403855 HAGXQPOLADEXAQ-UHFFFAOYSA-N 485.650 4.786 0 1 JJAF CN(C[C@H](O)COc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 64548769 PMBFTRPHHHPRES-QFIPXVFZSA-N 474.630 4.699 0 1 JJAF O=C(O)c1ccc(CN2C(=O)c3ccccc3[C@@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 66166722 DTLPBFGEJKCDFJ-MHZLTWQESA-N 477.944 4.684 0 1 JJAF COc1cc([C@H]2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc(OC)c1OC 72105421 UIUOVAJFLUMHIO-HSZRJFAPSA-N 473.982 4.600 0 1 JJAF C[C@@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 72136051 ZKQPHIQFRFSORO-SJKOYZFVSA-N 466.173 4.839 0 1 JJAF Nc1ccc(-c2cncc(OC[C@H](N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1 73277128 NSHLUNUGZXJUID-HSZRJFAPSA-N 462.553 4.992 0 1 JJAF COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82143278 BELNHNBVHPOVPH-UHFFFAOYSA-N 470.614 4.890 0 1 JJAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(Br)c1 95586879 FVPGFVVTYJZOTN-UHFFFAOYSA-N 486.362 4.956 0 1 JJAF COc1ccc(-n2c(S)nnc2Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 103186278 GTXBMBOCRGVIAR-UHFFFAOYSA-N 458.572 4.964 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 103280944 MYDRFYUMFFEPQM-SFHVURJKSA-N 494.564 4.870 0 1 JJAF O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1 103298297 SKTLSADQZOHVDO-PHIMTYICSA-N 494.401 4.644 0 1 JJAF Cc1noc(C)c1NC(=O)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12 118244448 BIMXQSQMCRDMNQ-QGZVFWFLSA-N 453.453 4.598 0 1 JJAF CCNC(=O)Nc1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1 169329660 HUKYLPYIYFELMJ-UHFFFAOYSA-N 486.542 4.759 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CCC[C@@]21CO1)OC(C)=O 169369321 HFNANQHCAJVQDV-DLDGISSISA-N 464.599 4.722 0 1 JJAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21 204678120 QZYMRJVVDVLWFH-WPFOTENUSA-N 452.470 4.866 0 1 JJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCO[C@H](CO)C2)c1 220643095 RGBVEWZJKRSQCA-NRFANRHFSA-N 471.479 4.526 0 1 JJAF CC1=CC[C@H](/C(C)=C/[C@H](C)/C=C\[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]3O)[C@@H]2C)O[C@@H]1C 255224187 KVOZEAQGUZJOOD-ODQWVGODSA-N 487.681 4.610 0 1 JJAF C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CCC(=O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O 255286921 ZFTRSHQMBROXDO-SPEQDALTSA-N 484.677 4.786 0 1 JJAF O=C(CCC(=O)NCCNc1cccc2ccccc12)NCCNc1cccc2ccccc12 299820874 HMKKXJGHGKNNBC-UHFFFAOYSA-N 454.574 4.530 0 1 JJAF O=C(c1ccc(-c2cc(Nc3ccccc3F)ncn2)cc1)N1CCN(C(=O)c2ccccc2F)CC1 299840928 WVFIZRNACLGJDI-UHFFFAOYSA-N 499.521 4.764 0 1 JJAF CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 473133738 CSCPMNWYKRKRHS-XOSCKEEYSA-N 499.651 4.825 0 1 JJAF COc1ccc(-c2nc3cccc(O)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586949037 XTTKHKLFXQAMFW-UHFFFAOYSA-N 474.336 4.507 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)OCCCO3 587140085 BNJUYMIDDXHXTF-SFHVURJKSA-N 467.950 4.582 0 1 JJAF COC(=O)c1cc2nc([C@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2c(F)c1Nc1ccccc1 587175015 VJUDKNDKRKOXKA-VWLOTQADSA-N 463.440 5.000 0 1 JJAF COc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(I)c1 587180762 ZTSOKPHEIWXEMF-UHFFFAOYSA-N 465.035 4.884 0 1 JJAF CC[C@H](c1nc2ccc(Br)c(F)c2[nH]1)n1cc(I)c(C)n1 587184991 HSCDSTDLDLYILP-LLVKDONJSA-N 463.092 4.573 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)c3cc(OC)c(OC)cc3N/C1=C/Cl)CC2=O 587459344 HULBFCUMCDCYEQ-VCDQAHEJSA-N 486.952 4.691 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587679404 FWLIRZFOFHSBSR-XLFHBGCDSA-N 453.153 4.930 0 1 JJAF COC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587683052 TXPHKHBSHHHPIO-WLRWDXFRSA-N 471.164 4.692 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)ccc2I)N1 587740551 YHHDMVGJXAHXED-VPTHRUTESA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)N1 587758197 CAPKGCDCUUURBI-MQNRADLISA-N 479.349 4.662 0 1 JJAF COc1ccc(CN2C(=O)C[C@]3(C=C2C)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587760684 PXDKMDHAQOWFLC-SHACYNPGSA-N 489.385 4.671 0 1 JJAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc2ncccc12 587762096 XECCZHOZWQQQDN-JCQPUDPBSA-N 466.358 4.823 0 1 JJAF COC(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793967 ONQOYTVWKPXSLB-JLCFBVMHSA-N 450.348 4.716 0 1 JJAF Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C)CC3)nc12 587799393 YXIRAFXKDVEGTL-KSFYIVLOSA-N 499.428 4.764 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccccc3)Cc3nc(N)sc32)N1 587855037 FDWOUFFHYPDFEJ-PVSQZPHNSA-N 458.400 5.135 0 1 JJAF CC(C)(C)OC(=O)N1CCc2ccc([C@@H]3N[C@@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)cc21 962628802 HPXFYTRRRSSKJX-UZLBHIALSA-N 478.467 4.571 0 1 JJAF CCOc1ccc([C@@H]2Oc3ccccc3[C@]3(C2=O)c2c(ccc(OC)c2OC)C[C@@H](C)N3C)cc1 962635376 RLALQMJWCJREFY-XGBTXXBDSA-N 473.569 4.925 0 1 JJAF Cc1ccc([C@]2(C[C@H](C(=O)O)N3CCCC3)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962719472 ZCSYLNUZQFBZSJ-MAFNXUKGSA-N 468.638 4.680 0 1 JJAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)c3cccc(F)c3CCN2[C@H]2CCSC2)s1 962720210 ZWAUBBHQDKDXSB-XDHUDOTRSA-N 454.640 4.870 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(Br)=C[C@@H]1[C@@H]2[C@H]2C=C[C@@]1(Br)C2=O 962945722 KAMRCGNHHYKCHE-WRESVJLMSA-N 488.223 4.715 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)c3cc(CC(=O)O)cs3)nc(Cl)nc21 963927692 CEEWDCNRAXGHAA-DEOSSOPVSA-N 498.008 4.781 0 1 JJAF COc1cc(C(=O)N[C@H](c2nc(C(=S)NC3CCCCC3)cs2)C(C)C)cc(OC)c1OC 1772577583 HGSYYJSNKWRNCN-FQEVSTJZSA-N 491.679 4.894 0 1 JJAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(Cl)c23)CC1 1857546910 KZPWNDTVRVZKTA-UHFFFAOYSA-N 467.013 4.982 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCCO)C2 2356297297 RKCCJRRGAWXBDI-VAUXNZGVSA-N 455.687 4.831 0 1 JJAF CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C)cc3c(c2O)[C@H](C)CC[C@@H]3[C@H](C)CCC=C(C)C)[C@H](O)[C@H]1O 2356426932 KPEDAIBRQPLURR-GNJRCWITSA-N 490.637 4.841 0 1 JJAF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)c3ccc4c(c3C[C@H](O)[C@]12C)[C@@H](O)C[C@@H](O)C4(C)C 2356518873 GBMABKVJYSZMRX-HXHHMJRUSA-N 456.667 4.707 0 1 JJAF O=S(=O)(c1cccc(Oc2ccccc2)c1)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 263590297 JSYYCLIYZCKVFV-NQIIRXRSSA-N 472.925 4.695 0 3 JJAF O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1 6013376 QEGMGDYIJDZJCI-NRFANRHFSA-N 488.053 4.908 0 1 JJAF in-vitro CCCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 6467613 QMKDXFGVHANNCT-UHFFFAOYSA-N 474.652 4.646 0 1 JJAF CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1 13646547 BDLMBQRBNPDCSS-UHFFFAOYSA-N 452.986 4.536 0 1 JJAF in-vivo CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O 13673033 WIMIAOPXCGNHRQ-JWQCQUIFSA-N 458.668 4.982 0 1 JJAF CC(C)=CCc1ccccc1Oc1cccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)c1 13746425 RELHVFPZHHKBMY-NRFANRHFSA-N 454.481 4.702 0 1 JJAF CN1CCN(C(=O)c2ccccc2-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)CC1 28374982 IVQMDLMXSIXCRU-UHFFFAOYSA-N 452.986 4.689 0 1 JJAF COc1cccc(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)c1 29397971 PDAHIVWZQSUSLB-RUZDIDTESA-N 499.611 4.504 0 1 JJAF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NCCc4ccccn4)nc3[C@H](C)[C@H]2[C@@H]1O 36355129 PXNJMLMAISRGOS-NXDPMFTESA-N 482.694 4.526 0 1 JJAF biogenic O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c2cccc(Cl)c21 40393500 FKMDWJKGKCPDOX-UHFFFAOYSA-N 452.894 4.863 0 1 JJAF CNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1 40394011 LPNNFPXCHCTXTA-UHFFFAOYSA-N 499.976 4.830 0 1 JJAF C[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 40602280 PAUQMCAHJSEVKH-KTIFSJKTSA-N 475.416 4.792 0 1 JJAF COc1cc(C2=NO[C@@H](COCc3nnc(-c4ccc(Cl)cc4Cl)o3)C2)cc(OC)c1OC 45287569 RJGZHOLJYNPDIU-CQSZACIVSA-N 494.331 4.779 0 1 JJAF COc1ccc2c(c1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1 64528011 HHFLMLDKLIAVTB-UHFFFAOYSA-N 459.521 4.924 0 1 JJAF CCN1CCN(c2nc(NCc3cccc4ccccc34)c3cc(OC)c(OC)cc3n2)CC1 82125436 VBXSMOGCPWQULQ-UHFFFAOYSA-N 457.578 4.554 0 1 JJAF COCCn1c(-c2cccc(O)c2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189017 RCFKFZDWIDWJGT-UHFFFAOYSA-N 458.349 4.807 0 1 JJAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)N(C(=O)c3ccco3)C2)c1 82214430 WMHOCSIJTJUENR-JDTQKYGDSA-N 480.605 4.515 0 1 JJAF O=C(Nc1cc(-c2ccccn2)nn1CC(F)(F)F)c1nc(C2CC2)ccc1Nc1cncnc1 96167394 AUEMNISZVBZSEE-UHFFFAOYSA-N 480.454 4.566 0 1 JJAF CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1 96270641 YGMCKHXDPSZHKE-UHFFFAOYSA-N 495.587 4.725 0 1 JJAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6ncsc56)cc34)cn2)CC1 96274090 UNYPOOKIBOGJII-UHFFFAOYSA-N 458.547 4.734 0 1 JJAF CC1(C)CC2=Nc3c(c(O)nc(=O)n3Cc3ccccc3)[C@H](c3ccc4c(c3)OCO4)C2=C(O)C1 103663564 ROVRPGPSVHCYJL-OAQYLSRUSA-N 471.513 4.576 0 1 JJAF CCCCn1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(F)ccc21 114356826 HEWVSEXYFOGBCB-UHFFFAOYSA-N 480.540 4.665 0 1 JJAF COc1ccc([C@]2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)cc1 140053113 IWEKXLBSCXDRCW-QFIPXVFZSA-N 468.541 4.795 0 1 JJAF Cc1cc(Cl)ccc1Oc1nc2ccccc2cc1C(=O)Nc1cccc(S(N)(=O)=O)c1 143181113 BJPFKPUSYBFQAD-UHFFFAOYSA-N 467.934 4.889 0 1 JJAF Cc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cccnc4)c3)cccc21 200929643 GTQVHQHZBFAWSC-UHFFFAOYSA-N 462.435 4.699 0 1 JJAF CCC(CC)CN1C(=O)[C@@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 201271047 OZBOFIQBZLBBMK-ZSLIBPKHSA-N 451.655 4.949 0 1 JJAF O=C(N[C@@H]1CCCCN(CCc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205041739 BSSZDJAZZANLHZ-HXUWFJFHSA-N 475.543 4.730 0 1 JJAF CC(C)(C)CCOC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O 206815972 CFJHDYBIMWGHEO-GOSISDBHSA-N 452.960 4.780 0 1 JJAF CCCCCOc1cc2nc(CS(=O)(=O)c3ccc(OC)cc3)[nH]c2cc1Br 586921098 XMYWPHZFFNIKCT-UHFFFAOYSA-N 467.385 4.877 0 1 JJAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)c1 586921703 LMKOWWDCXMOGQM-UHFFFAOYSA-N 474.542 4.673 0 1 JJAF O=[S@](CCCc1nc2cc(Br)cc(F)c2[nH]1)c1ccc(Br)cc1 586959639 KYOMWYJZUXVYHF-HSZRJFAPSA-N 460.166 4.967 0 1 JJAF Nc1ccc(-c2ccc3nc(C[C@@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3c2)cc1N 587002440 FMVAPXNAYGWDPL-CQSZACIVSA-N 463.335 4.792 0 1 JJAF Cc1ccnc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587010722 NRSWAZWMBOUIKX-NDMOFAPJSA-N 475.974 4.896 0 1 JJAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cccc(I)c3[nH]2)c1 587242322 SIRXYBBCIHSHPO-UHFFFAOYSA-N 451.264 4.887 0 1 JJAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587351255 ZUSKVOZWSQYMCK-SQHAQQRYSA-N 473.456 4.869 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1 587354756 VPPNGONQSKMXQP-RSXGOPAZSA-N 450.462 4.968 0 1 JJAF COC(=O)c1ccc(OCCCOc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587442601 RCUNVONEUXHEDY-FUFSCUOVSA-N 488.536 4.993 0 1 JJAF Nc1ccccc1[C@@]1(CCN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517690 SFDRWVAKSKYDNG-GDLZYMKVSA-N 466.537 4.695 0 1 JJAF CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587533901 YKKFPYYMPUBJQB-WXTAPIANSA-N 468.619 4.650 0 1 JJAF COC(=O)CC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544397 KPPBGFWFNKBSSE-ZJSXRUAMSA-N 483.314 4.965 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546957 KLIVVOYHWYKWOE-KNQAVFIVSA-N 478.444 4.605 0 1 JJAF O=C(O)Cn1cc([C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587576989 LJWDPPJQHXTLJU-SQHAQQRYSA-N 455.466 4.699 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\N(C)C)(c2cccc(Br)n2)N1 587684374 QMJHCEPLQCOXGF-RMXXKGIQSA-N 469.196 4.599 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)cc3nc(N)oc23)N1 587688573 YKPNNYDEDVTMAW-CVJBHZAOSA-N 469.152 4.872 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587700160 LVVHDGNPPFVCCD-LAJNKCICSA-N 468.750 4.807 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCO3)N1 587704684 JKFPOKJBHNZQMC-APBUJDDRSA-N 474.248 4.616 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)N1 587741071 FXFABIYYNLOTFW-JCQPUDPBSA-N 474.374 4.715 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587762603 UBTUIZJTDNQCIJ-DXPJPUQTSA-N 491.360 4.844 0 1 JJAF Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(Cl)cc1 653691076 LMCSFTUFVXHNEA-UHFFFAOYSA-N 461.900 4.896 0 1 JJAF Cc1nc2cc(Nc3nc(NCCO)nc(Nc4ccc(F)cc4)n3)ccc2n1Cc1ccccc1 653799636 ZBORVAUXGOOYAK-UHFFFAOYSA-N 484.539 4.609 0 1 JJAF COC(=O)[C@H](C)Oc1ccc(Br)cc1[C@@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962714354 OIYNMDXTTUVVSV-DDVAMESESA-N 494.426 4.982 0 1 JJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962952732 IMUTUWQYZLQZIG-QMHKHESXSA-N 454.533 4.972 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cc(F)cc(Br)c1F 963140313 JVKZDVSKTHQFHE-BFUOFWGJSA-N 489.338 4.694 0 1 JJAF COc1cccc([C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1 963733899 ZBPQYTJPCRTBJQ-GDLZYMKVSA-N 484.552 4.725 0 1 JJAF CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(F)c3cc(-c4cccc(Cl)c4)ccc32)cc1F 1772582302 BATWDXLTNIVEQJ-UHFFFAOYSA-N 496.322 4.967 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1 1772618797 ACKJXZGTUCARLB-UGKGYDQZSA-N 474.556 4.653 0 1 JJAF Cc1cc([C@H]2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2cccc(F)c2)ccc1Br 1857595415 DQQFHGDXFMCOHM-QGZVFWFLSA-N 477.355 4.814 0 1 JJAF COc1ccc2c(CN3CCC4(CC3)OCCO4)cn(CCCOc3ccc(C)cc3)c2c1 1857634379 SRCDZOFYUGBQHZ-UHFFFAOYSA-N 450.579 4.766 0 1 JJAF CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(OC)c(Cl)c4)c3c2)cnc1OC 1857754040 ZCHZYOSRJGSYRP-UHFFFAOYSA-N 499.980 4.868 0 1 JJAF CC[C@]1(C)C=Cc2c(cc(O)c3c2O[C@@H]2c4ccc(O)cc4O[C@@H](C(C)(C)O)C[C@@H]2C3=O)O1 2356778611 ZLKSXUBCQTYLCK-ADBWXNFVSA-N 452.503 4.527 0 1 JJAF CC=C(C)C(=O)OC(C)(C)[C@@]1(C2(C3=CN[C](N)C=C3)CCCC2)Cc2cc3ccc(=O)oc3cc2O1 2356820271 FCIHRZUSYAUWHP-GDLZYMKVSA-N 489.592 4.807 0 1 JJAF C[C@]1(C(=O)Nc2ccccc2Br)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61895637 RMCXJXYQYCMNJV-LJQANCHMSA-N 456.167 4.928 0 3 JJAF CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3cccc(C(C)=O)c3)cnc12 61906099 CVRXBWHPGSWVHX-UHFFFAOYSA-N 467.573 4.581 0 3 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4055962 SBWWMHKJWOBLPS-FBILRYNDSA-N 478.976 4.550 0 1 JJAF O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2C1CCCCC1 6005212 CWFHEWNGCJWWRW-OHSXHVKISA-N 466.585 4.765 0 1 JJAF O[C@@H](CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22912122 YIBOKAQCZWKXIM-NDEPHWFRSA-N 479.615 4.968 0 1 JJAF C[C@@H]1CN(C2CCCCC2)CCN1[C@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1 22924604 GQMBOHPGAUQZPU-WOJBJXKFSA-N 470.635 4.648 0 1 JJAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(C2CC2)[C@H](C4)[C@@H]3CC1(c1ccccc1)c1ccccc1 26838429 JNFYEJVZLUTLLU-NKHHQPSRSA-N 463.577 4.759 0 1 JJAF COc1ccccc1[C@H]1[C@@H](C(=O)O)C[C@@](CC(C)C)(C(=O)O)N1C(=O)c1ccc(C(F)(F)F)cc1 28337223 OUTVMSLRCKASPE-WXVUKLJWSA-N 493.478 4.872 0 1 JJAF CC(C)CNCc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 28959737 CSAGVTFZGBVXIA-RRPNLBNLSA-N 497.127 4.858 0 1 JJAF COc1cc(N2CCN(C3CCN(c4cccc5cccnc45)CC3)CC2)c2ncccc2c1 35065556 GORYJXZWFPJTLB-UHFFFAOYSA-N 453.590 4.583 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 45210964 ZAOCKMYTBVSBCS-IBGZPJMESA-N 471.580 4.858 0 1 JJAF C[C@H](NC(=O)c1cc(-c2ncc(-c3cccc(F)c3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 73159770 CIWFAULALHGEOR-KRWDZBQOSA-N 492.576 4.770 0 1 JJAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3cccc4ccccc34)c2cc1OC 82119917 CQPOIWQWGCGABQ-UHFFFAOYSA-N 485.588 4.837 0 1 JJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144089 UUROFCGQWQPGNL-CALCHBBNSA-N 494.592 4.801 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82219552 VRKDQRJDFRVYBD-BJKOFHAPSA-N 470.635 4.748 0 1 JJAF CCC(O)(CC)CS[C@H](C)C1=CC[C@@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C 84641270 DUIYWCMQVXJTIP-RLJACGJMSA-N 494.738 4.542 0 1 JJAF COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 95572268 ODEIUBHPOCSQNG-HCLFYLLCSA-N 466.488 4.614 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC[C@H](C)OC)CC4CC4)c(OC)nn23)c(OC)c1 96172581 LOKFSYNZDXPGGN-INIZCTEOSA-N 489.638 4.876 0 1 JJAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2ccccc2c1 96921388 UUDVBJNYJAUZIZ-UHFFFAOYSA-N 467.598 4.874 0 1 JJAF CC1(C)c2cc(N3CCC(N4CCOCC4)CC3)c(Cl)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114799443 BTTUTLAQSFGRAD-UHFFFAOYSA-N 489.019 4.864 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(OC)c2c1CN(C(=O)OCc1ccccc1)CC2 144137584 WXIUADYHDHRQQT-UHFFFAOYSA-N 461.514 4.693 0 1 JJAF Cc1cc(F)ccc1-c1cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc2cc1C 169694144 GNDGWRXPJXLBAG-UHFFFAOYSA-N 474.540 4.610 0 1 JJAF CC(C)c1cc(N)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704764 HLIFUMYUJWUFOS-UHFFFAOYSA-N 469.471 4.848 0 1 JJAF COc1cc(OC)cc(N(C[C@H](C)NC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204152700 NCJIBESSDGQBKH-SFHVURJKSA-N 460.582 4.572 0 1 JJAF COc1ccc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)c2ccccc12 205418860 XOUCTLNHPHHKIJ-UHFFFAOYSA-N 450.545 4.659 0 1 JJAF CN1CCC(c2cc3c(-c4cc(NCc5ccc(C(N)=O)cc5)ccc4F)ccnc3[nH]2)CC1 226082688 FRTXIRRMROGTAJ-UHFFFAOYSA-N 457.553 4.889 0 1 JJAF CCN1CCN(CCN2CC[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 299812185 SYLPTLBCKNCSQZ-UTRLAFKGSA-N 486.748 4.894 0 1 JJAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c3cc21 473113848 HPPBJFNZDCQMHH-UHFFFAOYSA-N 499.527 4.599 0 1 JJAF COC(=O)c1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2c(F)c1Nc1ccccc1 586924254 NGXWGSAMBOCLHV-SEYXRHQNSA-N 451.479 4.677 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(Br)c(Br)cc3[nH]2)c1Br 586979579 QDQYGFAECKZWEA-UHFFFAOYSA-N 464.943 4.639 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C=C(c5ccc(Cl)cc5)NO4)[nH]c3c2)cc1 587077281 UPRBUZLATSFIPL-QFIPXVFZSA-N 482.949 4.643 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(F)cc(C(=O)O)c3[nH]2)c1C 587165864 NJWWTOGLICJSEO-UHFFFAOYSA-N 453.445 4.736 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239281 IZDRKCANJAEHTA-NZBDPPQNSA-N 477.609 4.949 0 1 JJAF Nc1c(C(=O)O)ccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O 587336680 OEIKTTJMDQMODP-BTYSJIOQSA-N 495.462 4.659 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC[C@@]21CCN(C(=O)OCc2ccccc2)C1 587591672 GCPHGIFENJNLOQ-MXSCXNJPSA-N 471.509 4.915 0 1 JJAF CCOC(=O)[C@H](CC)[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598874 CBIAABTYLATFQF-XAJLNHFYSA-N 462.498 4.847 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587667818 UDVAOVZQQQHRHY-UHFFFAOYSA-N 457.530 4.507 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C/Cl)N1 587691070 BPQOKBFRRMMNNX-JDICONTFSA-N 464.766 4.943 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(F)cc1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587734096 MZODYFYGMLFCBD-VNMLXUOPSA-N 452.339 4.899 0 1 JJAF COc1nccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1NC(=O)C(C)(C)C 587742405 KWAXXRRPIZFLLP-GTNSWQLSSA-N 450.352 4.600 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(Cc2cccc(F)c2)CC1 587868420 MYGWFKVZAJNJRY-UHFFFAOYSA-N 462.447 4.664 0 1 JJAF COc1ccc(-c2cc(N)c(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)s2)cc1 587869370 IFNSNYRKRJOHTP-UHFFFAOYSA-N 474.464 4.980 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]12C=CN(C1CC1)C(=O)[C@@H]2Cc1ccc(F)cc1 962374168 OKQMTFILPNRRGI-RPLLCQBOSA-N 461.606 4.857 0 1 JJAF COc1cc(Cl)cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1OC(C)C 962699493 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483.341 4.636 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nnn(-c2ccc(F)cc2)c1-n1cccc1 587861085 MPEIBMTZLPQUNV-UHFFFAOYSA-N 496.424 4.777 0 1 JJAF COc1ccc(C[C@H](C)c2nc3c(Br)cnc(Br)c3[nH]2)cc1OC 587926113 IGWRJYPQYAATKW-VIFPVBQESA-N 455.150 4.846 0 1 JJAF O=C1Nc2ccc(OC(F)(F)F)cc2[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962639530 QORUWBUOUBVJCL-KBMIEXCESA-N 465.475 4.528 0 1 JJAF Cc1cccc([C@@]2(c3ccc(Cl)cc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962658620 DSWLFUDLWYGNIB-KAYWLYCHSA-N 457.961 4.982 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(Cc1ccncc1)c1ccccc1Cl 963148633 ODQDMAMEERAMMC-NTKDMRAZSA-N 485.993 4.924 0 1 JJAF CCOC(=O)[C@H](c1ccccc1)[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192899 PPGVPLVQWZUXQY-LVCYWYKZSA-N 455.860 4.520 0 1 JJAF Cc1cc2c(cc1O)[C@H](c1cc(Cl)c(=O)n(Cc3ccc(Cl)cc3Cl)c1)N[C@H](C(=O)O)C2 963471969 OIRDFUQZZQLQCA-FPOVZHCZSA-N 493.774 4.559 0 1 JJAF CC[C@@H](C)C(=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O 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JJAF COc1cc(/C=C/C(=O)O)c(F)cc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(F)F 1857616743 ACHSSEJVMHOEFV-ZAKKQHHBSA-N 459.468 4.800 0 1 JJAF CO[C@](C)(CCOc1ccc2ccc(=O)oc2c1)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]1(C)O 2356317823 UXAKUYZCOOJVEP-ZCUSHOGSSA-N 474.594 4.866 0 1 JJAF CC[C@H](C)C(=O)[C@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@@H]3O[C@H](C(C)(C)O)CC[C@]3(C)[C@H]1[C@@H]2O 2356324554 JUYDYDOXISKJMP-TZCMHNJSSA-N 490.637 4.736 0 1 JJAF CCN(CC)CC[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc12 13661204 IGZDZDMKTPZFEN-SFHVURJKSA-N 485.577 4.700 0 3 JJAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1OC 775723 AUHJEBRCFKDDKY-SWLSCSKDSA-N 453.377 4.547 0 1 JJAF Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccc(Br)cc1 2523978 OGYFHXUWGJYHRT-UHFFFAOYSA-N 471.302 4.994 0 1 JJAF COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12 3875241 LUFAORPFSVMJIW-RINLIGTNSA-N 464.650 4.995 0 1 JJAF CC[C@@H]1CC[C@H](C)N(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 3955235 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O[C@@H](CN1CCC(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26577981 ADIKGGLMCJEVRY-SANMLTNESA-N 492.627 4.522 0 1 JJAF CN(C[C@H](CCN1CCC(c2ccccc2)CC1)c1cccnc1)S(=O)(=O)c1ccccc1 26645792 HSCOVCSSXNUUHY-SANMLTNESA-N 463.647 4.756 0 1 JJAF O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@H]1CN1CCCC1 29045290 PHGQFDGZFPQJNG-NTKDMRAZSA-N 499.442 4.574 0 1 JJAF CCCc1c(OCCCOc2cc(O)c(OCC)cc2CC)ccc2c1O[C@@H](C(=O)O)CC2 29412425 LPFPHQWYGNLZEY-JOCHJYFZSA-N 458.551 4.932 0 1 JJAF COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 36382101 SRRRFZBOHFCCKT-UHFFFAOYSA-N 461.610 4.714 0 1 JJAF COc1ccc(-c2nnc3c(n2)c(-c2cc(OC)c(OC)c(OC)c2)nn3-c2ccccc2)cc1 40408822 SAUHNPFUADYFNG-UHFFFAOYSA-N 469.501 4.579 0 1 JJAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5)c4)CC3)cccc2n1 40865788 IKXHHGPRLBEKBE-UHFFFAOYSA-N 458.650 4.629 0 1 JJAF CCN(CC)CC[C@@H](C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 64274752 YSHAKWDWDQHOBI-GOSISDBHSA-N 473.639 4.597 0 1 JJAF C[C@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1 66124024 YNOAKGVICFPGBG-KRWDZBQOSA-N 476.602 4.799 0 1 JJAF Cc1c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cccc1C(F)(F)F 68249630 WSNYMUSQZWXVNZ-YKSBVNFPSA-N 480.477 4.818 0 1 JJAF NC(=O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2Cc1ccc(F)cc1 82190952 QPZRCHZGMPNQIH-UHFFFAOYSA-N 499.468 4.591 0 1 JJAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2C2CCCC2)cc1 82191347 FOGXTGDDIHCHFE-QHCPKHFHSA-N 475.593 4.727 0 1 JJAF Cc1ccc(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1 84713179 DGVSYNRQTFWYSH-NDEPHWFRSA-N 495.623 4.671 0 1 JJAF Nc1cccc(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)c1 95580233 JCBWKYGYHYEGAX-UHFFFAOYSA-N 466.314 4.787 0 1 JJAF CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 103179167 OOROCXVQSYCTLY-QMIUMLECSA-N 477.730 4.776 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1 103233551 QOYIGCLWYVSWHK-UHFFFAOYSA-N 483.437 4.523 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 195312437 XJBFLDPQXFLSAX-CKARLABJSA-N 457.614 4.859 0 1 JJAF CCn1ccnc1CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204159618 CPKWWDUXGFBILN-UHFFFAOYSA-N 469.549 4.602 0 1 JJAF O=S(=O)(Nc1ncco1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl 205721924 MXEDIFZVZFUFHL-UHFFFAOYSA-N 459.833 4.678 0 1 JJAF C[C@H](Oc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1ccccc1)C(=O)O 206861953 NOOFPTWNKNDPJV-VBKZILBWSA-N 472.950 4.933 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1cnnc2cc(S(=O)(=O)Nc3nccs3)ccc12 215506487 JHDUSWAQVMLCAK-UHFFFAOYSA-N 466.466 4.582 0 1 JJAF CN(C)CCO[C@@H](c1ccc(F)cc1)C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219319031 CGTQFSMDHAESNJ-DEOSSOPVSA-N 467.564 4.540 0 1 JJAF CC(C)CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225203874 NJZCPBSUJRNOMP-ZDUSSCGKSA-N 467.620 4.557 0 1 JJAF Cc1cnc2nc1-c1ccnc(c1)OCCC=CCOCc1cc(ccc1OCCN1CCCC1)N2 299815198 DWMYQJBUFRLTQG-UHFFFAOYSA-N 487.604 4.921 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(C(=O)OC)nc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056300 OSKRGSCMBYRBOF-GOSISDBHSA-N 487.343 4.616 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3C[C@H]3c3cccc(F)c3)nc1-2 587162278 UXVJEXQOVRQKMY-RBUKOAKNSA-N 494.509 4.896 0 1 JJAF CC(=O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587179031 PGBCXVLDIBCKKO-UHFFFAOYSA-N 488.066 4.642 0 1 JJAF COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1OC 587409154 QBRVUMNXUVRWQH-MHZLTWQESA-N 459.498 4.984 0 1 JJAF C[C@@]1(c2ccc(N3CCOCC3)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541621 GEBTVFRAYRLPGF-RDGATRHJSA-N 451.906 4.759 0 1 JJAF CCOC(=O)c1c(C)[nH]c(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C(=O)OCC)c1C 587623837 RLBKOJOODIOWPI-UHFFFAOYSA-N 473.327 4.772 0 1 JJAF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1N1C(=O)c2ccccc2C1=O 587628504 UKGYDLRYTBMCIE-UHFFFAOYSA-N 456.298 4.793 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679287 MVNWGXHYXLLHQV-HUTHGQBESA-N 457.137 4.761 0 1 JJAF COc1cc(Br)cc(OC)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587684607 ZDKJSWWKHKSSGJ-YYSFKGJASA-N 459.153 4.992 0 1 JJAF COC(=O)C[C@@]1(c2ccccc2C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587716383 ZXNBCYHUIRHZLK-WYRIXSBYSA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3cc(-n4cccn4)ncn3)cc2)N1 587759422 KXKKGLMATGSQRA-FATZIPQQSA-N 480.341 4.980 0 1 JJAF CCOC(=O)[C@]1(c2c(C)nn(-c3ccccc3)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760105 XFMKJHXCFDCVSM-LFPIHBKWSA-N 486.385 4.732 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(N3C(=O)c4ccccc4C3=O)CC2)N1 587760171 JDIGFVGIRIFUHF-VXRDDMINSA-N 457.343 4.557 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(CC(=O)O)ccc12 587828808 PWXMWMFECSPKCE-ZJWNCGCPSA-N 480.333 4.586 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3ccc4c(c3)-c3[nH]c5ccccc5c3CC4)CC2)CC1 618010069 PFDSWYPNUCXXFF-UHFFFAOYSA-N 471.693 4.518 0 1 JJAF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(C(N)=O)cc4)ccc3ncc21 653848934 LDIIVZMFSKHKNG-UHFFFAOYSA-N 462.431 4.662 0 1 JJAF COc1cc2c(cc1OC)[C@](/C=C1/Nc3ccccc3OC1=O)(c1ccccc1)N(C)[C@H](C)C2 962643440 XFWJJAABWUAOOJ-PHRPKQRFSA-N 456.542 4.739 0 1 JJAF COc1ccccc1[C@@]1(CCCCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962918870 AAOSTYDCXGBOCG-RBJSKKJNSA-N 491.540 4.681 0 1 JJAF Cc1nc(Sc2ccc(Cl)cc2)ncc1[C@@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962927065 DNQBAOKKTFAMPR-DEOSSOPVSA-N 453.011 4.701 0 1 JJAF COc1ccc(-n2ncc([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963177171 IBIQAIZDTDFKKD-YLJYHZDGSA-N 465.859 4.550 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(C)cc2C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184301 OQVCNGNCAYMVAR-SIKLNZKXSA-N 469.887 4.690 0 1 JJAF COc1cccc([C@]2(c3cccc(OC)n3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963189911 WAXYLQXVEVYPKN-XXBNENTESA-N 492.881 4.662 0 1 JJAF CC(C)(C[C@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21)C(=O)O 963240124 XZUUAKNZKUNPQD-RBJSKKJNSA-N 454.526 4.731 0 1 JJAF CC(=O)CC[C@@]1(c2ccc(C3OCCO3)s2)c2cccc(Br)c2CCN1C 963282873 ZJILRQVVTUWRPW-NRFANRHFSA-N 450.398 4.657 0 1 JJAF Cc1nc2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857558592 LBOKQOKPSZZUOL-OAHLLOKOSA-N 482.510 4.504 0 1 JJAF O=C1CCc2cc(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3 1857765939 OGYOGAQPTWQGQE-UHFFFAOYSA-N 458.433 4.974 0 1 JJAF CC=Cc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 2356598250 KDVYEAVKWMGOPV-WNSKOXEYSA-N 460.523 4.834 0 1 JJAF CC[C@H](C)C(=O)[C@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@@H]3O[C@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O 2356640073 NZUVNIFDHVYNAE-QSJMPAJYSA-N 488.621 4.885 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2OC)c1 772503 LTVHFEMELGNAPH-AOYPEHQESA-N 494.975 4.817 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccsc2)cc1OC 4211821 FLPCOTBJNLVDLT-JTHBVZDNSA-N 470.978 4.869 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCOc1ccccc1 4310580 DQIIPEIQBGEHAS-LOSJGSFVSA-N 454.567 4.913 0 1 JJAF Cc1ccc(C)n1-c1nnc(N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)s1 8610522 RRLOLVFWQFULBU-OAHLLOKOSA-N 460.401 4.563 0 1 JJAF O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 9229217 OERJBLAJDGTPMB-UHFFFAOYSA-N 457.599 4.903 0 1 JJAF CC(C)[S@@](=O)Cc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 13530118 QLWMWMWLNAJWQS-UUWRZZSWSA-N 472.610 4.649 0 1 JJAF CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c([C@@H](O)c3ccc(F)cc3)c2)c(C)c1 13602454 XJRSOPNLGPSYCH-QHCPKHFHSA-N 467.493 4.827 0 1 JJAF Clc1cc2nc(C3CCNCC3)n(Cc3ccc(CNC[C@@H]4CCCN4)cc3)c2cc1Cl 26962967 FOOCIRYHPMEIEY-FQEVSTJZSA-N 472.464 4.700 0 1 JJAF C=C(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 28528537 JAGPXDUARLLHON-INIZCTEOSA-N 494.009 4.984 0 1 JJAF COCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 28704667 CKSQBKBDETUZLE-QGZVFWFLSA-N 460.470 4.637 0 1 JJAF CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@@H]3[C@H](CCCCCO)SC[C@H]32)c1 28769731 SEMIAZTZYZFJPX-PVHODMMVSA-N 494.657 4.935 0 1 JJAF 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CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C1 299886562 XJPDYVIQRNXQRH-JLFWUPFSSA-N 456.627 4.887 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(F)cc5[nH]4)c3c2)cc1 586954075 VGCDBJARASSFNL-UHFFFAOYSA-N 478.505 4.822 0 1 JJAF CC(C)(C)OC(=O)NC[C@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331592 BCKRPAMSPDJPGY-BKMJKUGQSA-N 471.525 4.580 0 1 JJAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345358 FBVUTFJHUATYTI-QDPGVEIFSA-N 492.499 4.528 0 1 JJAF COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587518490 JKYWKDIBCLOVPT-MUUNZHRXSA-N 474.557 4.533 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccc(Cl)cc2Cl)nn1 587543418 KJUUHEFYRIDZBF-UGKGYDQZSA-N 454.269 4.983 0 1 JJAF CCOC(=O)C[C@]1(c2c(F)c(F)c(F)c(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558508 WPRCTARMFZSZDP-VOIUYBSRSA-N 494.368 4.898 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2C(F)(F)F)N1 587712047 NECAHPMIMDMHAZ-XYZCENFISA-N 466.294 4.634 0 1 JJAF COC(=O)C[C@@]1(c2ccccc2C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587712761 QMEFTLOIEZKWJE-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(O)cc2I)N1 587738691 QEYOYAMZXSGIJC-BCTVWOGZSA-N 462.100 4.522 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)n1 587763111 IBTJLEXBONARJO-ZSEKCTLFSA-N 458.331 4.647 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804678 RXOQMWFLBWZJCO-NPMABZOXSA-N 473.342 4.635 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1cccc(O)c1C2=O 587835754 XXJRQLCGNPRMBQ-MCFWBGNESA-N 468.322 4.678 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 587841884 SHJOYXPTTFGRBP-QRQCRPRQSA-N 481.431 4.561 0 1 JJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587928070 VUGUOYUIMCLSNH-HXUWFJFHSA-N 481.574 4.931 0 1 JJAF Cc1ccc(S(=O)(=O)c2ncccc2[C@@H]2c3ccsc3CCN2Cc2cccn2C)cc1 962394354 AEIOQCNJJYKFMC-DEOSSOPVSA-N 463.628 4.771 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(c1ccc(C(F)(F)F)cn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962639232 ULNGXOIJWLWKQN-MBSDFSHPSA-N 478.467 4.813 0 1 JJAF O=C(N[C@@H]1C[C@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c2sccc21)C(F)(F)F 962639509 QNVFQMAQYGUAQV-QNIAMRLHSA-N 483.559 4.862 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@@]1(c2ccccc2)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962943935 DNASZJNMDVHOQN-AFJIDDCJSA-N 467.569 4.886 0 1 JJAF C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963198899 BAVKJEWFJWBJNZ-DYGQFMBFSA-N 490.692 4.796 0 1 JJAF CCOC(=O)CC[C@]1(c2ccccc2Br)N[C@H](C)Cc2c(OC)ccc(OC)c21 963631356 DDIULFAMKICJJQ-IQMFZBJNSA-N 462.384 4.587 0 1 JJAF C[C@H](NC(=O)C1CC(F)C1)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@@H](O)C2)cc1 1772608349 KCZFCDFKEQVKLB-GWCUFCHDSA-N 488.550 4.695 0 1 JJAF CC(=O)N[C@@H]1CCCN(c2ccc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)cn2)C1 1772631005 BOOGENSHTVILIS-LJQANCHMSA-N 470.499 4.714 0 1 JJAF COC[C@H](C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C 1857544587 UHGKHVDHBHYHFY-NFAHFFEMSA-N 487.963 4.636 0 1 JJAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccc4c(c3)CCO4)n2)c1 1857613775 USRQOUCMARZHCZ-UHFFFAOYSA-N 459.527 4.854 0 1 JJAF COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2nccs2)cc1 1857768950 ZFRJQMBQYLAUIX-REOQHGFQSA-N 478.614 4.848 0 1 JJAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCc2ccccc2Cl)C[C@H]1O 2356312860 KITHVWJRPKNFPC-BAMDZGJYSA-N 491.941 4.506 0 1 JJAF C[C@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2C(=O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]3(C)[C@H]12 2356508881 TVFYDIBVHPZYML-CXGVWHTRSA-N 488.709 4.501 0 1 JJAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@H](CC(=O)NCc2ccco2)C1 61923537 GHOASEODCBAWLB-QFIPXVFZSA-N 493.648 4.775 0 3 JJAF COc1ccccc1[C@H]1CN2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2130428 IJKXVQJNAALZFN-KPURRNSFSA-N 483.543 4.547 0 1 JJAF biogenic COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)NCCOc2ccccc2)cc1 2484807 AEENYXQIRWQMIR-UHFFFAOYSA-N 474.513 4.843 0 1 JJAF CC(=O)O[C@@H](CCCCCCCCC[C@@H](C)OC(C)=O)Cc1cc(O)cc(O)c1C(=O)O 15117868 UMPYSWIBHHFTJZ-IERDGZPVSA-N 452.544 4.733 0 1 JJAF biogenic CC(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1 34875663 VOGZWCLTPYTORQ-UHFFFAOYSA-N 472.973 4.608 0 1 JJAF Cc1cn2c(nc1=O)O[C@@H]1C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12 40662064 QGWFVDWBPROXTQ-WEWMWRJBSA-N 466.537 4.609 0 1 JJAF COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCN(c2ccncc2)CC1 45186590 IYXICXWOEAEZMD-RMKNXTFCSA-N 493.007 4.597 0 1 JJAF COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)c1 49036016 YNLYAYGRKYOTBJ-IBGZPJMESA-N 453.542 4.830 0 1 JJAF O=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 66258616 LFRDXDGHGBWMSJ-UHFFFAOYSA-N 489.566 4.832 0 1 JJAF O=C(NCCCCc1nc2nc(N3CCC[C@H]4CCCC[C@@H]43)ccc2[nH]c1=O)OCc1ccccc1 82231716 NCNGKMWPWXUQDB-QPPBQGQZSA-N 489.620 4.726 0 1 JJAF COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1noc(C)c1C 84634878 CLNJNVQBKCEOLA-UHFFFAOYSA-N 463.490 4.839 0 1 JJAF CCCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1 84713725 XJYFAQRRMUXSRE-HSZRJFAPSA-N 499.658 4.953 0 1 JJAF CC1(C)O[C@@]2([C@H]3C[C@@H](Cc4ccc(N)nc4)CC4(CCCC4)C3)C[C@@H]3CC[C@H](CO)[C@](N)(C2)[C@@H]31 85543119 XPIUMIGNFHSDGX-ZZDPGMKQSA-N 467.698 4.857 0 1 JJAF biogenic,in-vitro Cc1ccc(Nc2nnc(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)s2)cc1 95595754 JLXXUACLFNSKNE-UHFFFAOYSA-N 455.543 4.586 0 1 JJAF COc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 96258672 AXCUTSXYMWKWEA-UHFFFAOYSA-N 498.587 4.874 0 1 JJAF CC(C)[C@@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 101863348 AKLNTCAMXUXWIN-IMAQQZIHSA-N 452.407 4.808 0 1 JJAF CC(=O)O[C@@H]1C[C@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119249444 HQJSCXYJQVACQR-KOVFGDCMSA-N 473.698 4.908 0 1 JJAF in-man Cc1cccc(S(=O)(=O)N[C@H]2C[C@H](c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1 145356411 BZBMYZGUDODILV-XXBNENTESA-N 498.693 4.730 0 1 JJAF CN1Cc2cccc(Oc3nc(Nc4ccc(O[C@H]5CCOC5)cc4)ncc3C(F)(F)F)c2C1=O 146002448 ZBIAAUBAHHTBGY-KRWDZBQOSA-N 486.450 4.785 0 1 JJAF CC(C)(C)c1ccc([C@@H](CO)NC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1 167084618 UEMDVYDFCKKXHV-RUZDIDTESA-N 457.574 4.995 0 1 JJAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)Cc2ccccc2-3)cc1 169702678 SFIFGTJYEQJOIO-UHFFFAOYSA-N 455.461 4.777 0 1 JJAF CC1=N[C@]2(N=C1N)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1CC21CCC(F)(F)CC1 169708604 HODYOYXOWRKLLU-QHCPKHFHSA-N 457.912 4.724 0 1 JJAF Cc1cc2c(c3c4ccccc4n(COCC[Si](C)(C)C)c13)C(=O)N(CCN(C)C)C2=O 169857896 MAJHDXHPKWRWEB-UHFFFAOYSA-N 451.643 4.573 0 1 JJAF C[C@H]1COc2cc(S(=O)(=O)Nc3nccs3)ccc2N1c1ccc(C(F)(F)F)cc1C#N 220178045 ZGBOGHHZYOLAIZ-LBPRGKRZSA-N 480.493 4.753 0 1 JJAF CCOc1ccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1 299821829 MJAIJUWZMLMFNR-AQYVVDRMSA-N 459.594 4.858 0 1 JJAF CCCOc1cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2cc1Br 586920175 FTMDQVMNHQVFRA-UHFFFAOYSA-N 463.397 4.619 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3nc(Cl)c[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010305 IKMHCODGSXSPDG-KWESATGZSA-N 497.380 4.588 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cccc(C(=O)O)c5[nH]4)c3n2)cnn1C 587128820 DPVLHJGWWZPMKE-UHFFFAOYSA-N 477.475 4.578 0 1 JJAF COC(=O)c1cc2nc([C@@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c(F)c1Nc1ccccc1 587246939 KJCGUYXDODQNNI-AREMUKBSSA-N 460.509 4.584 0 1 JJAF CCOC(=O)[C@]1(c2cccc(Br)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568842 NXBOLBHDXDFPJA-FDDCHVKYSA-N 487.277 4.714 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2noc(CN3CCCC3)n2)cc1 587592066 HLSAUOMYGVQZQA-BVAGGSTKSA-N 469.497 4.741 0 1 JJAF Cc1c(O)cc2c(c1O)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587613566 ZIKZEWYWCKUZEN-LXFBAYGMSA-N 466.445 4.562 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660049 MRUAWAZSOVDDJL-QHCPKHFHSA-N 487.531 4.979 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COCC)c(=O)c3ccccc23)c(O)c1 587660258 ANBNKWKCEDDQKL-UHFFFAOYSA-N 451.567 4.852 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587701573 NYYKHJKUSDEYME-XUSGNXJCSA-N 468.750 4.542 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587770106 CCZYJSFADCSRMK-KLOGBUTCSA-N 453.396 4.985 0 1 JJAF Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C)CC3)nc12 587799395 YXIRAFXKDVEGTL-ZHRRBRCNSA-N 499.428 4.764 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587858007 NUSFTAYXFLPWDK-RKFFSXRUSA-N 495.414 4.899 0 1 JJAF O=C(O)CCc1ccc(-c2ccccc2)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587945917 OOTQKAJWPASOGC-UHFFFAOYSA-N 462.506 4.632 0 1 JJAF CC[C@@H](C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010082 PLCIEIPHKKZFQF-HSZRJFAPSA-N 459.682 4.809 0 1 JJAF COc1ccc2c(c1)[C@@](c1ccccc1)([C@@H](C)N1C(=O)c3ccccc3C1=O)N(C(C)C)CC2 962095705 WDQDUILTEFCIHV-OLILMLBXSA-N 454.570 4.890 0 1 JJAF COc1c(F)cc(F)cc1[C@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962621458 KCPABDIXPCKZKI-VQTJNVASSA-N 461.461 4.512 0 1 JJAF C[C@@]1(c2ccc(NC(=O)C3CC3)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191853 ZKGNFKPEHZLTBW-NQIIRXRSSA-N 452.860 4.570 0 1 JJAF COc1cc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c(OC)cc1C=O 963903543 AGMNSZXPYHXDEO-KOSHJBKYSA-N 469.534 4.551 0 1 JJAF CC(C)(O)[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772609243 ZJDDOIPSKBEGIG-GOSISDBHSA-N 486.494 4.892 0 1 JJAF Cc1cc(F)ccc1Nc1ncc(C(F)(F)F)c(N2Cc3cccc(N(C)S(C)(=O)=O)c3C2)n1 1857548952 CCGAPPYVSYDNEY-UHFFFAOYSA-N 495.502 4.603 0 1 JJAF COC(=O)c1ccc(CNC(=O)Cc2ccc(Oc3nc4ccccc4s3)cc2F)cc1 1857598941 MRSGPQKZCLEELG-UHFFFAOYSA-N 450.491 4.873 0 1 JJAF CN1CCN(c2ccc(Nc3cc4nc(-c5cccc(C(F)(F)F)c5)[nH]c4cn3)nc2)CC1 1857640414 HXYPDVAYVMNKHX-UHFFFAOYSA-N 453.472 4.534 0 1 JJAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(Cl)cc3c(=O)n2-c2cc3ccccc3cc21 61921341 OUSXWYRIPGADSB-HSZRJFAPSA-N 467.912 4.925 0 3 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 769593 LWXPITLYZDZHOI-BUAQGSAMSA-N 485.628 4.688 0 1 JJAF CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2489411 KMEBVKHXAVIVGG-DEOSSOPVSA-N 497.611 4.960 0 1 JJAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4310308 NIOLTKGLFJFECB-NOZRDPDXSA-N 480.948 4.774 0 1 JJAF COc1ccc(-c2noc(-c3cccc4ccccc34)c2C(=O)NCCCN2CCCC2=O)cc1 4320528 DJCSRTVZTAMNGO-UHFFFAOYSA-N 469.541 4.913 0 1 JJAF CCN(CC)C[C@@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964956 TUAIGDMLWFUGBM-FXAWDEMLSA-N 474.598 4.649 0 1 JJAF CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1 14969956 VWLHALGORHXQJY-MFZOBWRWSA-N 497.768 4.922 0 1 JJAF O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26492178 ZWVCAEVEKZEWBS-UHFFFAOYSA-N 456.631 4.574 0 1 JJAF Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1 28233547 UPCNRLYOUPHLAH-UHFFFAOYSA-N 478.911 4.742 0 1 JJAF COC(=O)COc1ccc(COc2ccc3cc([C@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28338371 VXPLIKXVYZZBFD-MMTVBGGISA-N 473.573 4.707 0 1 JJAF CCCc1nc2c(C)ccnc2n1Cc1ccc(O[C@H](C(=O)O)c2ccccc2C(=O)O)cc1 29343573 ASNCDNSJHCPGED-QHCPKHFHSA-N 459.502 4.643 0 1 JJAF O=C(O)CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCc3ccccc3)CO2)cc1)c1cccnc1 29565489 OEDGMHFIXBEKAB-NFPRBCDZSA-N 483.568 4.620 0 1 JJAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1 34243299 PVQGBHNBOMNFIF-UHFFFAOYSA-N 451.401 4.756 0 1 JJAF CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(C(C)=O)c1 36093276 RKHFLVYZXJYWKW-RDPSFJRHSA-N 453.558 4.744 0 1 JJAF C[C@@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1 40391569 YUQVDSNVEXLLAE-LVXARBLLSA-N 472.633 4.917 0 1 JJAF O=C1NC(=O)c2ccc(-c3cccc(O)c3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 40937963 PTCWBARQZXZILQ-ONUIUJJFSA-N 453.542 4.768 0 1 JJAF Nc1c(Cl)cc([C@@H](O)CNCCCCCCOCCc2ccc(CO)s2)cc1Cl 45195435 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SFRYIWIBRCOHJD-UHFFFAOYSA-N 473.642 4.733 0 1 JJAF CC(C)C[C@H]1CCC[C@H]([C@H](c2ccc(C=O)cc2)[C@H]2C[C@@H]([C@@H]3CC[C@H]4[C@@H](O)CC[C@H]4N3)[C@@]3(O)CN23)C1 85547717 RERYVZFEFHZODT-NJUXQDKRSA-N 494.720 4.719 0 1 JJAF biogenic,in-vitro COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCCC1)CC31CCN(Cc2nccs2)CC1 95666693 KSEGILOBEBAIRZ-DEOSSOPVSA-N 494.705 4.716 0 1 JJAF COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1OCC(=O)Nc1ccc(Br)cc1 96938639 KINJXHANGMKUFM-NTUHNPAUSA-N 496.361 4.709 0 1 JJAF CCCN(C)CC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 100829118 NCBJURHLGULNPS-MSEWRSJXSA-N 458.647 4.867 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)nc4)cc23)c1F 113504465 OIBJFKDNKMXSGB-UHFFFAOYSA-N 490.919 4.939 0 1 JJAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3cnccc3c2)CCN1c1ccc(C(F)(F)F)cn1 115169970 ZUZSWMOMOIYTHI-MRXNPFEDSA-N 452.484 4.749 0 1 JJAF CCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 117687224 NOUVQMCOTSOPTN-UHFFFAOYSA-N 485.640 4.939 0 1 JJAF O=S(=O)(c1ccccc1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148535043 GYURIXMTAROCJW-HXUWFJFHSA-N 460.555 4.640 0 1 JJAF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709485 OWKSVPHMWRJDMY-YOEHRIQHSA-N 462.497 4.706 0 1 JJAF CCCc1[nH]c(=O)c(Cc2cc3cc4c(cc3nc2NCC)OCO4)c2cc(OC)c(OC)cc12 201607944 YKXBEBYXGCQYRD-UHFFFAOYSA-N 475.545 4.797 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4ccncc4)c(-c4ccncc4)n3n2)c(-c2ccc(F)cc2)n1 220874767 KCGBDDLCBKPQHJ-UHFFFAOYSA-N 490.502 4.645 0 1 JJAF CC(=O)NCc1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1 223658663 XPCMOZBTVZYVAM-UHFFFAOYSA-N 491.632 4.994 0 1 JJAF CO[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@H]1N 261095840 FIWUALBYNQLBJL-LCNIEQOASA-N 484.522 4.977 0 1 JJAF CCCCN(CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1c[nH]c2ccccc12 299872728 ZKPQFONPCPFBKX-UIOOFZCWSA-N 460.622 4.707 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C[C@H]([C@@](C)(O)CCC=C(C)C)O4)O2)ccc1O 473131345 OYOSUYSYAMBCFW-CNPGNWEMSA-N 454.519 4.614 0 1 JJAF COc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CCN(CCNC(=O)OC(C)(C)C)C3)cc12 473162913 WZEJGKCMHZYCOX-INIZCTEOSA-N 454.546 4.692 0 1 JJAF Cc1ccc2c3c(cc(Cn4ncc(I)c4C)nc13)-c1ccccc1C2=O 586995947 LCIOWTBUKHJFNI-UHFFFAOYSA-N 465.294 4.912 0 1 JJAF COc1cc(-c2nc3c(C)ccnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996242 TYSZJXVPGQZURR-UHFFFAOYSA-N 467.323 4.722 0 1 JJAF CC1(C)Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)O1 587107726 UNCOMQMPPGRTKQ-WNJJXGMVSA-N 462.505 4.679 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2c1 587113056 NUKZMSRJEIANQS-FQEVSTJZSA-N 498.299 4.921 0 1 JJAF O=C(O)c1cc(F)cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587171205 MTYJLASSPUZPJC-UHFFFAOYSA-N 463.849 4.661 0 1 JJAF Cc1cc(Br)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587324060 OUJJIDMAXFSPSO-WMZHIEFXSA-N 468.278 4.809 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)ccc1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587379962 ZHICNFBRYOEDNK-JOCHJYFZSA-N 471.985 4.994 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CN1C(=O)c3c(sc4c3CCCC4)N/C1=C\Cl)O2 587415250 QSKFZZFNXMXHGC-SCVJVIIRSA-N 457.983 4.847 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc(I)c1 587567214 CEGGPWJYTDXTMX-PXNSSMCTSA-N 462.214 4.839 0 1 JJAF Nc1nc2cc([C@]3(c4ccccc4)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2o1 587579427 ZXGBCUZOAYTLGL-KCWPFWIISA-N 450.450 5.021 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619904 VRMFVDNSLYFDAR-FQRUVTKNSA-N 493.537 4.782 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587770658 AYUCPCWCURZUPD-MCMMXHMISA-N 497.368 4.939 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)OC(C)(C)C)cc2)N1 587789371 BNLZAQZIOCJQGD-YEJXKQKISA-N 450.348 4.932 0 1 JJAF COc1ccc(C(=O)CC[C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587810773 UNOZDPWSRCJDAB-FATZIPQQSA-N 478.358 4.854 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1nc(C(F)F)c(Br)c1C 587870798 IZQHMSNNOSOEMS-UHFFFAOYSA-N 457.250 4.633 0 1 JJAF Cc1ccc([C@]2(C[C@@H](C(=O)O)N3CCCC3)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962719469 ZCSYLNUZQFBZSJ-IDNYDCHQSA-N 468.638 4.680 0 1 JJAF COCOc1c([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)ccnc1Br 962954652 LDFBNNUBMIXQIV-KRWDZBQOSA-N 487.316 4.586 0 1 JJAF Cc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]23N[C@H](C(=O)O)Cc2c3cnc3ccccc23)cc1 963225037 IXCJPEOATUVMRF-HTLVZCCDSA-N 487.600 4.762 0 1 JJAF C=CC(=O)Nc1cc(Cl)ccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772627387 LNXANLUUKMCINQ-NRFANRHFSA-N 491.979 4.621 0 1 JJAF COc1cccc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1 1857578597 VGAOKZKYCNCESK-TZRRMPRUSA-N 489.659 4.885 0 1 JJAF CC1=C[C@H](O)[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@H]5CC4)CC[C@@]23C)OC1=O 2356326553 YFYJFZURUNKVJA-FRFYJWHESA-N 496.644 4.567 0 1 JJAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(O)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@@H]1C)OCO3 2356595466 HWKHEMGAAUFEKK-QIPPXTIRSA-N 470.518 4.890 0 1 JJAF CCc1cc(I)c2c(c1)[C@H](NCCCNc1nc3ccccc3[nH]1)CCN2 3927458 PSLRCBFCLKIKOR-QGZVFWFLSA-N 475.378 4.678 0 1 JJAF COc1cc(C(C)=O)cc(OC)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 13740856 GWTRXOMITGLYGF-UHFFFAOYSA-N 456.514 4.835 0 1 JJAF CCNC(=O)Nc1nc2nc(NCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl 13862910 OARIOETVQLMGFJ-UHFFFAOYSA-N 476.412 4.894 0 1 JJAF CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3C(F)(F)F)n2c1 27653374 JDYMZBVODYQDIW-LDADJPATSA-N 454.427 4.919 0 1 JJAF COC(=O)[C@@H]1C[C@H](OCc2ccccc2)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C 28524881 QQZAONXNRRTLKS-UMJSKQHWSA-N 480.557 4.654 0 1 JJAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C[C@@H]2CCCCO2)CC1 40874018 CXKGTZSQYOOQTD-SFHVURJKSA-N 491.481 4.504 0 1 JJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C=C\C3=C[C@@H](O)[C@H](OCCCO)[C@H](O)C3)=CCC[C@@]21C 40876424 IJKZNHLEQHEHRO-VPWGJZQSSA-N 476.698 4.692 0 1 JJAF Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(Cl)c2)c2sccc23)cc1 53226393 UESOROQEFCCDGD-UHFFFAOYSA-N 469.979 4.746 0 1 JJAF CCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82071574 RWMZEIOVWZMLGS-QFIPXVFZSA-N 451.592 4.598 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)NCC1CCCCC1)c1csc(Nc2ccccc2)n1 82075549 RYSQHFXXHOBVHU-JOCHJYFZSA-N 462.619 4.924 0 1 JJAF CCOC(=O)C1=CN(Cc2ccc(C(F)(F)F)cc2)C=C(C(=O)OCC)C1c1ccc(O)cc1 95595483 YIVFWBYMRFUJCX-UHFFFAOYSA-N 475.463 4.904 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@H](Cn5ncc6ccncc65)C4)cc23)ccn1 200856909 IFSBLPPYBHEATN-XMSQKQJNSA-N 465.561 4.667 0 1 JJAF CCCc1[nH]c(=O)c(Cc2cc3cc(OC)ccc3nc2NCCOC)c2cc(OC)c(OC)cc12 201612858 UBYYRTPYFNHDOR-UHFFFAOYSA-N 491.588 4.704 0 1 JJAF COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(F)c2)c(-c2cccc(O)c2)c1O 299857675 OVNOIJQZIJMXGF-UHFFFAOYSA-N 466.509 4.639 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 299873066 IYBDWVUOOFQLSF-IOPCCYSMSA-N 482.573 4.561 0 1 JJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)c1 586922266 KVFQWHUQZZKRSG-UHFFFAOYSA-N 451.386 4.745 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(COc3c(C=O)cc(Cl)cc3OC)nc2c1 587065799 ZMCXCPCAMNCFPJ-UHFFFAOYSA-N 467.703 4.556 0 1 JJAF NC(=O)c1cccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc12 587111665 QWNAKGOSJGBWNQ-UHFFFAOYSA-N 480.368 4.576 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2)c1C(F)(F)F 587115116 OGAQLZSLXNOPLR-UHFFFAOYSA-N 472.423 4.772 0 1 JJAF FC(F)(F)c1nn(CCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1Br 587119070 VDWVLYFKXIGIJF-UHFFFAOYSA-N 473.478 4.594 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(C5(C(=O)OC(C)C)CC(F)(F)C5)[nH]c4c3)o2)cc1 587131277 BTGWZHFLBQIUSA-UHFFFAOYSA-N 468.460 4.907 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCN(C(=O)c3cccnc3Cl)CC2)[C@@H]1c1ccc(F)cc1 587335179 ZUWNXINVKNUREA-OAQYLSRUSA-N 466.896 4.614 0 1 JJAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587340074 WUZIDKRLTYIFIQ-XTEPFMGCSA-N 492.522 4.613 0 1 JJAF COc1cc2c3c(c1)O[C@@]([C@@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)[C@@H](C2)C3=O 587420513 IKPYOBFPGLFFGP-ANJVHQHFSA-N 453.926 4.750 0 1 JJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(I)c1O 587507590 NMTCNRRTBRYJMX-QGZVFWFLSA-N 450.272 4.591 0 1 JJAF O=C1C[C@@H](c2cc3cccnc3n2S(=O)(=O)c2ccccc2)Oc2c1ccc1c2CCCC1 587533796 VTXQTQDQJPHTIP-DEOSSOPVSA-N 458.539 4.859 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cnc(N)c(C(=O)O)c3)cc2)N1 587745596 JXLJXBWJPZAELQ-GIPWTMENSA-N 456.315 4.554 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)CC1 587772278 ZMLLZXDFUFAQJR-UPCLLVRISA-N 475.402 4.849 0 1 JJAF COc1ccc([C@@]2(CCC(=O)CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587811976 YDGIOYYQJOAVBC-LFVRLGFBSA-N 478.358 4.589 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3ccc(F)c(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010353 URKGPIXROVOHIQ-UHFFFAOYSA-N 463.645 4.558 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ncco3)(c3cc(Cl)ccc3Cl)N12 962644483 REDCAISYVCDGPP-BJKOFHAPSA-N 468.340 4.920 0 1 JJAF COC(=O)[C@@H]1CCC[C@]2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963034004 YDKSUTJSDGLSHW-DCMIEBIUSA-N 494.975 4.922 0 1 JJAF 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587160593 DQTSSZLZCKSPPP-UHFFFAOYSA-N 486.530 4.582 0 1 JJAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 587241794 JNZIBPVMMKAXJK-UHFFFAOYSA-N 486.697 4.936 0 1 JJAF COc1ccc([C@@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F 587335234 QIXUBXHWIVKLIJ-AZGAKELHSA-N 453.485 4.885 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)CC[C@]4(C)[C@H]5CC[C@]6(C)C(=O)CC[C@H]6[C@@H]5CC[C@@H]14)[C@@H](C2)C3=O 587446875 HHQMLQURNFKKLD-WLDBOCBISA-N 462.586 4.972 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cn3nc(C(F)F)cc3C)c(=O)c3ccccc23)cc1OCC 587668291 ITWYIAQOVJFRIY-UHFFFAOYSA-N 482.487 4.644 0 1 JJAF COc1cc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Cl 587697042 VXNOBAPIZAVTJA-GIPWTMENSA-N 456.739 4.893 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587799910 UYBZUNFWXQPUCW-CMJOXMDJSA-N 462.359 4.505 0 1 JJAF Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCCCC4)cc23)cc1Cl 653897429 OISUOPIGXVGIBE-UHFFFAOYSA-N 458.994 4.938 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2ccnc3cc(Br)ccc23)N1 962628309 GTKGOUNDBXWAAN-MSOLQXFVSA-N 467.241 4.584 0 1 JJAF Cc1ccnc([C@@]2(c3ccc(F)c(F)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962664602 KADCYENIEFTIKC-RRPNLBNLSA-N 459.496 4.607 0 1 JJAF Cc1ccccc1[C@]1(c2cccc(C3OCCO3)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962761167 GVFXJOIINBMZBG-BVAGGSTKSA-N 467.487 4.978 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@H](C3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)c3cccc1c32 963023102 ICXPAHHEFHVKLJ-NTKDMRAZSA-N 453.627 4.989 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c(C2CC2)oc2ccc(O)cc12 963153333 VCNWMKMAXWGRDE-CRAIPNDOSA-N 456.520 4.808 0 1 JJAF COc1ccc(-n2cccc2[C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179235 KACKLMZXPVIXMA-OXQOHEQNSA-N 450.844 4.846 0 1 JJAF Cc1c(O)ccc2c1[C@](Cc1ccccc1Br)(c1ccc(F)cc1)N[C@H](C(=O)O)C2 963492589 RWEFBBNIGUPSKD-RDPSFJRHSA-N 470.338 4.687 0 1 JJAF CC(C)(C)C1CCC([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)CC1 963688428 SZMADHPRUMGZDL-VKQPPKMTSA-N 478.633 4.612 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1cccnc1)C3 1772590636 QHSSHMIOHNSYTL-NRFANRHFSA-N 496.636 4.753 0 1 JJAF C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@H](C)c1ccc(C(=O)O)cc1 1857542519 ZTWUZRMXAVDXJV-RDFMZFSFSA-N 458.440 4.568 0 1 JJAF O=C(Cn1cc(CSc2ccc(Br)cc2)nn1)OCc1ccc(Cl)cc1 1857546425 LDKMUBGKMRVMSW-UHFFFAOYSA-N 452.761 4.730 0 1 JJAF O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Br)ccc2[nH]1 1857599781 IWEKNTSZHORYLE-UHFFFAOYSA-N 478.318 4.749 0 1 JJAF Cc1cccnc1[C@@H](NC(=O)C1CCN(CCCOc2ccc(F)cc2)CC1)c1ccccc1 61904799 GNXJYFNTDIUCDM-MHZLTWQESA-N 461.581 4.916 0 3 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)c1OC 772888 UJSDJQFMCDCZEY-RDGATRHJSA-N 482.939 4.947 0 1 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC1(CCCCC1)O2 776732 VECKRVCDWKHARR-ISKFKSNPSA-N 495.689 4.720 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042031 MFHMETPSWSBOFC-LLNGEMMXSA-N 483.612 4.931 0 1 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)ccc1OC 4081553 XXOWNMHDZQZUAJ-LADGPHEKSA-N 468.937 4.791 0 1 JJAF CO[C@@H]1[C@@H](c2c3c(c(O)c4c2O[C@@H](c2ccc(O)cc2)CC4=O)C=CC(C)(C)O3)OC1(C)C 14963513 YNPMOVGGQKFPCZ-UOKFIYJESA-N 452.503 4.853 0 1 JJAF biogenic CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc1 16042126 KNIZGKMBXSQBRX-SQHAQQRYSA-N 453.542 4.769 0 1 JJAF biogenic C[C@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN3CCCCC3)C[C@@]1(c1cccc(O)c1)C2 27102058 FXROOLOZZNPVGG-CANGBOOASA-N 489.704 4.738 0 1 JJAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(OC)c2C1 27407798 UDXURTDZTFTAEE-HXUWFJFHSA-N 458.618 4.893 0 1 JJAF C[C@H]1CN(CCCCCCCCNC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)C[C@@H](C)O1 33894773 CJMJXTWMGXRFOM-FKTURHEWSA-N 486.701 4.594 0 1 JJAF in-vitro NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 34248034 CCPDEFSYWXOOAX-UHFFFAOYSA-N 478.886 4.921 0 1 JJAF NS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1 40395810 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BSPPIIBESFUDLA-UHFFFAOYSA-N 496.339 4.692 0 1 JJAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1C 587328494 JHFOUDQPBDHLKB-QPPBQGQZSA-N 473.447 4.799 0 1 JJAF CCn1ncc(I)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333366 GDJUCQXVFXTRTD-GHTZIAJQSA-N 492.288 4.627 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352281 WEKHXOCEQVQUFA-RPLLCQBOSA-N 462.473 4.616 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cc(NC(=O)OC(C)(C)C)ncc1Br)[C@@H](C2)C3=O 587418399 PSKGEBZPXGTTKL-ORAYPTAESA-N 461.312 4.688 0 1 JJAF C[C@]1(c2cn(Cc3cccc(C(F)(F)F)c3)nn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542644 ANPCUUYAJKVOPG-XUZZJYLKSA-N 481.430 4.928 0 1 JJAF COC(=O)[C@@]1(c2c(Cl)ccc(F)c2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556994 PTBNGSHZDJDFHB-JTSKRJEESA-N 463.244 4.868 0 1 JJAF COC(=O)c1sc2ncc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1C 587619655 UEHQNCKGDQSPQM-CLOONOSVSA-N 461.495 4.974 0 1 JJAF COc1cc(Br)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587675830 DDKIIWCRHAUDOL-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)ccc2N2CCOCC2)N1 587684128 YEAPOBGBNUXNNY-YUNKPMOVSA-N 484.207 4.811 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3nc(Cl)nc(N4CCOCC4)c3s2)N1 587858440 QPLQZKJYWZFQRD-BMLIUANNSA-N 497.821 4.707 0 1 JJAF Cc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(C)c1 962639645 VKUXELXRDHTDHV-JXUWAXIJSA-N 477.479 4.545 0 1 JJAF COc1ccc(O)c(C(=O)C[C@]2(c3ccccc3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962640766 RVBHERVQJHTKMA-JMQGSBJISA-N 461.558 4.811 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(C)c(C)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962690500 AXMPDYWNIXFSLT-NZQKXSOJSA-N 467.459 4.647 0 1 JJAF Cc1ccccc1[C@@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962954425 JGPMQEZIBLHDCM-HCQINIGASA-N 463.908 4.660 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962959035 QAXLCUUAQWYJBL-RUZDIDTESA-N 490.566 4.868 0 1 JJAF O=C(O)CCC[C@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968230 OFKSEOYSTLGFIR-YADARESESA-N 459.876 4.869 0 1 JJAF CC(C)c1ncc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c(N)n1 963032698 XJRYMDLUOYOBMZ-RBBKRZOGSA-N 489.963 4.558 0 1 JJAF COc1ccc2c([C@H]3c4c(ccc(OC)c4OC)CCN3C(=O)c3ccccc3N)c[nH]c2c1 963141248 OYUQPOYAMGNATR-VWLOTQADSA-N 457.530 4.564 0 1 JJAF Cc1cc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)s1 963197378 NWNZWKPLOHPSBH-LIRRHRJNSA-N 461.889 4.744 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963200033 WXWQNFCELYVAPB-XZRIDHLOSA-N 482.930 4.701 0 1 JJAF CNC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1 1857557267 GJAYYXJWPBDDLS-FQEVSTJZSA-N 485.559 4.600 0 1 JJAF COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1 1857608695 QQQNSFARSNXYCI-UHFFFAOYSA-N 469.448 4.902 0 1 JJAF CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)[C@@H](C)C4)ccc21 1911572983 KIRSCSRKCDRCNG-BVZFJXPGSA-N 482.584 4.953 0 1 JJAF CCCCCC(=O)N[C@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccccc2)cc1 1911578183 XOWNXRNXPZERDD-NDEPHWFRSA-N 473.617 4.778 0 1 JJAF C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@]12CC[C@]1(C)C2=C[C@H](O)[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C 2356619699 QOEBTWRYOBEBPF-UHOBPJFFSA-N 488.709 4.811 0 1 JJAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]21CC(C)C 12726560 NKMPSQWELTVJIO-XAYSYOTPSA-N 493.991 4.578 0 3 JJAF CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1 607853 KLEPCGBEXOCIGS-XUZZJYLKSA-N 469.563 4.521 0 1 JJAF in-man O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncccn2)cc1 13608834 HMFMXNMQUZMGQI-OWOJBTEDSA-N 482.415 4.559 0 1 JJAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCC3=CCCCC3)CC(=O)N21 15955809 XJZORARTKVJYAG-UFHPHHKVSA-N 469.585 4.752 0 1 JJAF biogenic O=C(COc1ccc(SCCCCC(=O)N2CCCCC2)cc1)COc1ccc(C(=O)O)cc1 27190558 NYMTVDAZCOJMEP-UHFFFAOYSA-N 485.602 4.687 0 1 JJAF Cc1cc(-c2c(F)cc3c4nn(C5CCN(C)CC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1 27331567 HTEOSFMEXAPIGW-UHFFFAOYSA-N 463.532 4.861 0 1 JJAF C[C@H]([C@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1ccnc1)N(C)C 28336382 WMGCLEIKLXKKON-NFQMXDRXSA-N 456.590 4.857 0 1 JJAF COC(=O)c1ccccc1N1C(=O)O[C@H](COC(=O)C2CCCCC2)[C@H]1Cc1ccccc1 40566869 UPDSDECAZNILLY-DHIUTWEWSA-N 451.519 4.533 0 1 JJAF CCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1 40585043 OWMIFDPQFQEVAA-UHFFFAOYSA-N 472.950 4.896 0 1 JJAF O=C(Nc1ccc(I)cc1C(=O)Nc1ccc(O)cc1)c1cccs1 43120549 CSFJSHPXEFKYRD-UHFFFAOYSA-N 464.284 4.563 0 1 JJAF Cc1cc(OCCCN2CC[C@@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 45229624 WKPBQYTUNPPPTR-QGZVFWFLSA-N 494.444 4.672 0 1 JJAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccccc2Cl)CC1 73163382 XTYUCTNNYAPEJX-HSZRJFAPSA-N 497.010 4.857 0 1 JJAF COc1ccc(Oc2nc(NCc3ccccc3OC)nc(N(C)Cc3ccccc3)n2)cc1 82066369 WDLKHQMHKUYFNA-UHFFFAOYSA-N 457.534 4.930 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(F)cc1 82139928 XYSDOUGLKLFEGH-UHFFFAOYSA-N 498.574 4.592 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC1(CCCCC1)O2 82180860 MFLIGLYZCFUOCK-RBBKRZOGSA-N 473.683 4.728 0 1 JJAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82213415 RFSDYKYYIFGZCC-ZEQRLZLVSA-N 484.637 4.700 0 1 JJAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCSC 82220424 PHMGTSHBSWKHLL-NVECHQRWSA-N 488.694 4.534 0 1 JJAF CC[S@@](=O)(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 101420635 ADPQMPRCGSMOOJ-GHBHJYLLSA-N 470.565 4.610 0 1 JJAF CCc1cc(=O)c2ccc(OCC(C)C)c(COC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 101993660 CGXCCHLOBPOWBK-CLJLJLNGSA-N 456.535 4.555 0 1 JJAF CC(C)(O)[C@H]1[C@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@H]4[C@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]24C)[C@H]13 118937502 TUGGKIJIUJBTCO-SJZKNEKRSA-N 488.709 4.706 0 1 JJAF endogenous,in-man Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12 148234461 ZXOQJTWWWGKZEB-UHFFFAOYSA-N 497.603 4.858 0 1 JJAF O=C(OCc1cn([C@@H]2C[C@@H](c3ccccc3)N(CC3CCCCC3)C[C@@H]2O)nn1)c1ccccc1 169357151 PGOUIMJRWRNNGN-VJGNERBWSA-N 474.605 4.564 0 1 JJAF Nc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc(C(F)(F)F)n1 169704676 FVHZFKHTDISINT-UHFFFAOYSA-N 495.387 4.743 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253995047 XJBFLDPQXFLSAX-SJQTYIEFSA-N 457.614 4.859 0 1 JJAF CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3cc(N4CCC(O)CC4)c(Cl)cc3n2)c1 299837856 SCGFQZGKLKBIQV-UHFFFAOYSA-N 489.403 4.543 0 1 JJAF O=C(CCSc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](Oc2ccc(Cl)cc2)CC1 299847003 CFKUCYZMLBDUOB-SAABIXHNSA-N 457.983 4.977 0 1 JJAF O=C(OC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)c1ccccc1 525915263 RRTWKZVMKQMENP-IHLOFXLRSA-N 492.619 4.972 0 1 JJAF biogenic O=C(OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NCc1ccccc1)c1ccccc1 525915264 RRTWKZVMKQMENP-LOYHVIPDSA-N 492.619 4.972 0 1 JJAF biogenic O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586905208 ZLJRIFVTJZBTDY-RXVVDRJESA-N 473.476 4.952 0 1 JJAF Nc1ccc(-c2ccc3nc(CCC[S@](=O)c4ccc(Br)cc4)[nH]c3c2)cc1N 586957676 AKXIIKKAUZNDGD-LJAQVGFWSA-N 469.408 4.897 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(Br)c(O)c3[nH]2)c1 587049570 RCAXWRPRVWTWON-UHFFFAOYSA-N 479.762 4.994 0 1 JJAF COC(=O)[C@H]1C[C@H]2c3nc4cccc5c4c(c3C[C@@H]1N2C(=O)OC(C)(C)C)-c1ccccc1C5=O 587107899 WMPXTZXHPYHCMR-YYWHXJBOSA-N 470.525 4.842 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1 587137687 GINYCEWAPTULSQ-UHFFFAOYSA-N 460.756 4.815 0 1 JJAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344935 OGWCUAXZHNWGCH-FGVLERHLSA-N 482.552 4.715 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOc3c(Br)cc(Br)cc31)O2 587371571 KVCWMLPBAGBFOL-SFHVURJKSA-N 453.130 4.745 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(c1cccc(S(C)(=O)=O)c1)CC2=O 587489334 UDMMAROCXHXJSE-AREMUKBSSA-N 450.556 4.966 0 1 JJAF COc1ccc(Cl)cc1NC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543507 CBKZYJJSOTZCBY-ZJSXRUAMSA-N 453.878 4.803 0 1 JJAF CCCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587688117 WHTPHFWRXGOUCY-YBTHPKLGSA-N 482.191 4.885 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(I)cc32)N1 587735652 WMVWWCFIISKGBL-MLCYQJTMSA-N 488.138 4.753 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccccc3)Cc3nc(N)sc32)N1 587855044 FDWOUFFHYPDFEJ-XTCJLCLGSA-N 458.400 5.135 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(COc2ccccc2C)n1 587862579 CRJDZBFIYFBMLL-UHFFFAOYSA-N 456.424 4.807 0 1 JJAF COCCNC(=O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1 653796438 VHLRMRIBBPSHTR-MEMLXQNLSA-N 492.645 4.808 0 1 JJAF Cc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)CC3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1C 962638317 SRADLGWYZRANEV-ZIGQSTSDSA-N 491.506 4.936 0 1 JJAF CC[C@H](C)c1ccc(NC(=O)C[C@]2(C)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962642734 RBEHDOXCWQCTNJ-WRPOGVCQSA-N 464.484 4.942 0 1 JJAF O=C1Oc2ccccc2[C@]2(c3ccsc3CCN2Cc2cccnc2)[C@@H]1[C@@H]1NCCc2ccccc21 962993525 CDQKZQYWNMLNAQ-QVKOCQLISA-N 493.632 4.867 0 1 JJAF O=C1Oc2ccccc2[C@]2(c3ccsc3CCN2Cc2cccnc2)[C@H]1[C@H]1NCCc2ccccc21 962993529 CDQKZQYWNMLNAQ-XEVVZDEMSA-N 493.632 4.867 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc2c(c1)OCCO2)c1c(F)cccc1F 963039307 UPSWHJNNSPYNFM-HHHXNRCGSA-N 460.480 4.730 0 1 JJAF COc1ccccc1C[C@@]1(c2ccc(I)cc2)NCCc2c(C)ccnc21 963072673 MWILOPMXAKSRLC-QHCPKHFHSA-N 470.354 4.635 0 1 JJAF CCC[C@]1(CCCC(=O)OCC)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963143816 VDIARZQACUWQES-MHZLTWQESA-N 468.594 4.713 0 1 JJAF COc1ccccc1N1CCN(C[C@H](O)COCC2=C(Cl)c3cc(C)c(C)cc3CCC2)CC1 1772584708 GVFCUTBMTIWTIP-DEOSSOPVSA-N 485.068 4.798 0 1 JJAF O=C(CN1CCCC1)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 1857633660 QCPUOOXKDIVYRX-UHFFFAOYSA-N 453.546 4.987 0 1 JJAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)N[C@H](C)C(C)C)cc1 774305 CTPPSXVRPXXKRM-OAHLLOKOSA-N 454.523 4.817 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055165 OILWVGAAHUEYCU-TZIWHRDSSA-N 452.357 4.682 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)c1 4078402 PVVMNLDJTKWYNN-ZCYQVOJMSA-N 464.949 4.808 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCc1ccccc1F 4081506 BOHXFEJGWZWRIU-VWNXMTODSA-N 452.913 4.938 0 1 JJAF CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1 13472352 BZTRALWFDUDZBD-UHFFFAOYSA-N 481.314 4.551 0 1 JJAF O=C(c1ccc(-c2ccncc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13493116 VIEGJXZYPZFMLT-SANMLTNESA-N 477.476 4.657 0 1 JJAF O=C(Cc1cc[n+]([O-])cc1)N1CCC([C@@H]2c3ncccc3CCc3cc(Cl)c4[nH]ccc4c32)CC1 27300382 NBWCLOAUIPSQPV-SANMLTNESA-N 487.003 4.562 0 1 JJAF CNC(=O)[C@H](NC(=O)[C@H](CC1CC1)C[P@](=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C 28761579 XSVPQCFQSHEEQW-RPBOFIJWSA-N 498.604 4.741 0 1 JJAF CCCCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349184 QMMYJTPLTCRHBJ-UHFFFAOYSA-N 453.612 4.516 0 1 JJAF COC(OC)C1=C(C(=O)O)[C@H](c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1 40835796 BXRKZDOXDFFVIL-OGECGYFKSA-N 483.948 4.515 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1O)CCc1cc2c(cc1-3)OCO2 73198733 MRHYGIJOLDJAMO-UHFFFAOYSA-O 472.517 4.641 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)C(C)C)co1 82070002 UQFHGKZFTZJDNR-FQEVSTJZSA-N 475.467 4.619 0 1 JJAF COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 82180571 ZJJVAUZQZSYQMG-RUZDIDTESA-N 494.632 4.859 0 1 JJAF COc1cc(C(=O)N2CCC[C@@H](NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225516 VHJHQIUVZGLTNI-OAQYLSRUSA-N 472.511 4.603 0 1 JJAF CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1 103262562 ATDUMBBBYQDYKP-UHFFFAOYSA-N 478.684 4.810 0 1 JJAF CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1 103271446 GTCKEOBLPDFXJN-KRWDZBQOSA-N 483.461 4.885 0 1 JJAF COCCNCCOc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1c(Cl)cnn1C 114774302 VWJAKEHIBAUNPC-UHFFFAOYSA-N 496.917 4.626 0 1 JJAF Cc1cc(-c2n[nH]c3c2CN(C(=O)N[C@@H]2CCCN(Cc4cccc5ccccc45)C2)CC3)ccn1 145822505 GHEKCJYKXBFIPE-XMMPIXPASA-N 480.616 4.666 0 1 JJAF Cn1cc(-c2cc(C(=O)NCc3cccnc3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146668170 KOHUWGCUDQRBBA-UHFFFAOYSA-N 486.478 4.929 0 1 JJAF N=C(CC1CCCCC1)[P@@](=O)(O)C[C@@H](Cc1cccc(I)c1)C(=O)O 169718204 OAHNKASQDXNZGU-OAHLLOKOSA-N 477.279 4.753 0 1 JJAF COC(=O)CCCCN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 198836894 FMXBPRYLNQJZPV-HSZRJFAPSA-N 474.561 4.983 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@H](Cn5cnc6cccnc65)C4)cc23)ccn1 200793814 LNBFSJHSRZITEV-GHTZIAJQSA-N 465.561 4.667 0 1 JJAF O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1 200825980 KANSLBHUOUYNNX-RUZDIDTESA-N 452.558 4.628 0 1 JJAF Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(CO)ccc4c23)cccc1-n1cnc2ccccc2c1=O 204839127 BLCYNCYEVKSIKF-UHFFFAOYSA-N 474.520 4.587 0 1 JJAF CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)ncc21 205086808 VYXXBBVACUZOKT-UHFFFAOYSA-N 457.843 4.707 0 1 JJAF O=c1ccc2cc(-c3c(O)ccc4ccc(=O)oc34)c(Oc3cc4ccc(O)cc4oc3=O)cc2o1 238753659 DDMQNWZZNHCRCV-UHFFFAOYSA-N 482.400 4.876 0 1 JJAF CC1(C)CC[C@@]2(C=C3C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C1 238789082 NVEFZOPUSFIEIO-SJWSXDRTSA-N 458.683 4.615 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)[nH]c2c1 586879528 JYVXHVVYWFPYAS-UHFFFAOYSA-N 463.559 4.934 0 1 JJAF O=C(O)/C=C\c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586880854 TVZYPGUCLOHVPL-XFXZXTDPSA-N 453.907 4.782 0 1 JJAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)C(C)C)cc1 586939230 RWWYESWFGQRQON-VWLOTQADSA-N 492.601 4.667 0 1 JJAF Cc1nc(Br)sc1-c1nc2c(Br)cnc(Br)c2[nH]1 587012433 YDANJOWNMBRNGY-UHFFFAOYSA-N 452.957 4.677 0 1 JJAF COc1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587088963 VBTGHDWOBGFLOB-KCTCVGQSSA-N 459.377 4.973 0 1 JJAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 587324256 PZRAMQZUPCNIPX-DENIHFKCSA-N 457.251 4.633 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1I)O2 587387721 VVXXLXCIMWMQMM-HNNXBMFYSA-N 458.093 4.651 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(Cc4ccc(Br)cc4)c4ccccc41)[C@@H](C2)C3=O 587417835 MRWRBZBFMHURET-UQBPGWFLSA-N 476.326 4.647 0 1 JJAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)N(C(C)C)C(C)C 587429127 NRACMBQMDSPIPA-HRFSGMKKSA-N 467.562 4.607 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1)CC2=O 587470058 LSTIFHJQUWSYNN-HHHXNRCGSA-N 481.545 4.647 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587516582 YIZQRZVRGVJZOL-QHCPKHFHSA-N 455.514 4.999 0 1 JJAF C[C@@]1(c2cc(Br)cc3nc(N)oc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538736 BKOPVALOABLHND-VGSWGCGISA-N 467.275 4.755 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587710567 STDVBWKSTUPSAF-WYRIXSBYSA-N 471.292 4.659 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)Nc2cccnc2)(c2ccccc2)N1 587743298 OFLHNCJMXNOXKO-WNSKOXEYSA-N 454.343 4.790 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc2ncccc12 587762099 XECCZHOZWQQQDN-ZAMGYDSWSA-N 466.358 4.823 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792117 AIPSZAMWYAOYCE-NPMXOYFQSA-N 462.359 4.505 0 1 JJAF COc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587806214 IYLFCKQUJCFBFV-MALQSCRYSA-N 462.359 4.876 0 1 JJAF O=C(C[C@@H](c1ccc(F)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1 653688035 XJCPGDLFJOSRQH-QFIPXVFZSA-N 482.515 4.866 0 1 JJAF CCOC(=O)C1=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc2[C@H]1CC(=O)c1ccccc1 653716235 ADQIMKZXFPFVCW-HSZRJFAPSA-N 473.525 4.853 0 1 JJAF Cc1cccc(NC(=O)[C@@H]2C(=O)N3CCCc4cccc(c43)[C@@]23NCCc2ccc(F)c(C)c23)c1C 962379943 VVDFEECKWQZPTB-VIZCGCQYSA-N 483.587 4.688 0 1 JJAF CCOC(=O)CCCC[C@]1(C2CCCC2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640438 OWUUZRUJEAPTIQ-SIKLNZKXSA-N 457.489 4.693 0 1 JJAF Cc1ccnc([C@@]2(c3ccccc3Cl)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962672355 SWCDJQCACZLHEW-SXOMAYOGSA-N 457.961 4.982 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccn2)(c2ccccc2Cl)N1 962704091 UFOGQIOVMJAFLH-NQIIRXRSSA-N 450.819 4.784 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(Br)c(F)c2)(C2CC2)N1 962721698 WDENVEAZQCYYAV-HKUYNNGSSA-N 476.239 4.999 0 1 JJAF Cc1ccc(C(=O)C[C@]2(c3cccc(Br)c3)NCCc3c(C(=O)O)cccc32)c(O)c1 963125133 RWGPIGFJBBEFHD-RUZDIDTESA-N 480.358 4.824 0 1 JJAF C[C@@]1(c2cc(Br)c(O)c(C(F)(F)F)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963239425 WQEMMFZCZPHSPV-XLIONFOSSA-N 481.268 4.584 0 1 JJAF COc1ccc(-c2ccc(Nc3[nH]c(=N[C@H]4CC[C@H](N)CC4)nc4c3ncn4C3CCCC3)cn2)cc1 1857589388 HTGKKZRBSRHERK-MXVIHJGJSA-N 498.635 4.859 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2O)C1 2356408929 SVHAKFJIIYNECQ-VSYIOIDNSA-N 460.699 4.837 0 1 JJAF Cn1c(O)c(C(=O)C[C@H](Nc2cccc3cccc(N)c23)c2ccco2)c(=O)c2ccccc21 3846485 OUUCNJCOPMJIGB-FQEVSTJZSA-N 453.498 4.999 0 1 JJAF biogenic COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4c(C)noc4C)oc3C)cc2)cc1 3962734 RVKMFHAPJHKOPR-UHFFFAOYSA-N 496.541 4.566 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4055488 KTKUWWPJVMOJDY-UKILVPOCSA-N 467.997 4.684 0 1 JJAF O=C(O)/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl 4822950 JHVQIXLAISWIES-PXNMLYILSA-N 491.718 4.545 0 1 JJAF Cc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCCC1 13494045 YKTFHMLABKEVIB-UHFFFAOYSA-N 484.387 4.939 0 1 JJAF COc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1 13538347 RWLASTUQSDYAKT-UHFFFAOYSA-N 455.518 4.785 0 1 JJAF Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 13671973 FWSBSBDRADXORX-UHFFFAOYSA-N 461.393 4.865 0 1 JJAF COc1ccc(CCNCCC[C@H]2CN(C(=O)c3ccccc3)c3ccccc3O2)cc1OC 13780763 ZGWKSTPJMCBKJE-QHCPKHFHSA-N 460.574 4.724 0 1 JJAF CC(C)Oc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1 28523466 CARRWJUSEIIVSB-FGZHOGPDSA-N 474.399 4.885 0 1 JJAF COc1ccc(COc2ccc3cc(C[C@H](NC(=O)c4ccccc4)C(=O)O)ccc3c2)cc1 72181639 NXDZRAWLWSRSEN-SANMLTNESA-N 455.510 4.853 0 1 JJAF COc1ccc(N2C(=O)N[C@@]3(C[C@H]3c3ccc4cccc(OCc5ccccc5)c4n3)C2=O)cc1 73224274 WKNJCBXQAFCCBV-RBISFHTESA-N 465.509 4.805 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@@H]4CC[C@@H]([C@H]2[C@@H]1C)N3[C@@H]4[C@@H](O)CC1CCCC1 85532613 NYENMNWIJOFLGM-RBOBIYPGSA-N 469.622 4.798 0 1 JJAF biogenic,in-vitro Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12 88345858 RMEDOSQWURLDQP-UHFFFAOYSA-N 466.545 4.568 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccoc2)c2cc(N)cc(C(=O)O)c2)cc1 101016278 UDONEOLICXJNMG-CLJLJLNGSA-N 485.584 4.939 0 1 JJAF C#CC(C)(C)N1CCN(c2cc3c(cc2C(C)=O)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1 114801612 UEBXJNOCJZLGRR-UHFFFAOYSA-N 478.596 4.646 0 1 JJAF CCNc1nnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)s1 169704728 PNXIXQODPQFYIU-UHFFFAOYSA-N 461.473 4.635 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CC[C@H]4C4CCN(C(C)C)CC4)cc2OCC3)n(C(C)C)n1 204425323 FUBDWKOUAHEJGC-VWLOTQADSA-N 489.668 4.789 0 1 JJAF Cc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@@H](C)C[C@@H](C)C4)CC3)c(C)o2)cc1 204755639 OOTHXEITAGRYEX-SZPZYZBQSA-N 466.670 4.655 0 1 JJAF COc1cc(NS(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)nccc3c2)ncn1 206101711 VAQAXXZGKYMEFP-UHFFFAOYSA-N 490.463 4.529 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@]12C 299873067 IYBDWVUOOFQLSF-PFCDUHHLSA-N 482.573 4.561 0 1 JJAF CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCc5ccccc5)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1 377813724 OGDZSHGNSRWFGH-KUZYYNCKSA-N 493.648 4.669 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)cc(Br)c2[nH]1 586935101 GLMJHLNNARROOF-CQSZACIVSA-N 474.833 4.752 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cc1 586944833 XRLOBDZZIZIDEY-UHFFFAOYSA-N 473.476 4.930 0 1 JJAF Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Cl 586950619 ZZUXQFRXKYPIGL-UHFFFAOYSA-N 455.923 4.764 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)cc(Cl)c4[nH]3)CC2)cc1 586954901 JYAFRECNRFYHOP-UHFFFAOYSA-N 468.804 4.856 0 1 JJAF CN(C)CCOc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028418 XXLLZQZUPICYMA-TZYHBYERSA-N 452.624 4.640 0 1 JJAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(Br)c(Br)cc2[nH]1 587174018 CAAPUSSCAVYNIX-ZDUSSCGKSA-N 452.125 4.951 0 1 JJAF CCOC(=O)[C@]1(c2ccc(OC)cc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587505678 VHJDYEDECMMBLY-HSZRJFAPSA-N 459.336 4.760 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(Br)c(Cl)c12 587676899 GNXMGKJLDFOTRV-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=Cc3cc(Br)ccc3C2=O)N1 587679255 DXRLXUBNQSHBJO-OVWNDWIMSA-N 451.133 4.990 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587704223 IVDZJWRCGORDOH-LAJNKCICSA-N 482.296 4.841 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(Cc3cccc(C(F)(F)F)c3)nn2)N1 587711465 GZSKMWAULANKQL-WLRWDXFRSA-N 469.280 4.870 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587789396 CFINFRNUJVZSJP-PSLXWICFSA-N 478.358 4.551 0 1 JJAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653829396 QRDZUSAQYVDCFV-WCGGXRAFSA-N 489.612 4.757 0 1 JJAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCC[C@@H]1C(F)(F)F 653853289 KWFXBXZQNRPEJM-HXUWFJFHSA-N 480.462 4.941 0 1 JJAF CCOC(=O)CC[C@@]1(c2sccc2Br)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962558048 AISIPZRNYUJUHI-FPTDNZKUSA-N 482.440 4.991 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cn3cccc(OCc4ccccc4)c3n2)N1 962949892 CVQYOSATJXRHGR-VGSWGCGISA-N 469.875 4.533 0 1 JJAF CC[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963171699 BSSVPHZLZMYCNS-XGHQBKJUSA-N 476.923 4.963 0 1 JJAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc(Br)cc3)C2=O)cc(OC)c1OC 1857570759 NFXTUDGGXPBSLC-AXXDXGDFSA-N 486.362 4.721 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@]21C 2356491494 KGQKLKXNOJYTEQ-RVYQAKIESA-N 456.579 4.949 0 1 JJAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C](N)C=C5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@H]31)O2 2356841605 RYGWJNRDBULDAD-QHHWJIEVSA-N 468.706 4.662 0 1 JJAF O=C(NCc1cccnc1)c1ccc(Cn2c(O)c3cc(Br)ccc3nc2=S)cc1 199401745 ZLQZWOWQUTWNFV-UHFFFAOYSA-N 481.375 4.607 0 3 JJAF COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492269 JIOAINKVFMLRNB-HSZRJFAPSA-N 465.594 4.560 0 1 JJAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1ccc(C(F)(F)F)cc1 4222189 CJJSIPIZNPZXSM-RXVVDRJESA-N 499.514 4.789 0 1 JJAF biogenic COc1ccc(OC)c(CCNC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)c1 8591289 YRQOGDMOWWQBIN-UHFFFAOYSA-N 453.970 4.920 0 1 JJAF COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NC(C)=O)c1cc(=O)c(SCc3ccccc3)ccc12 27720608 YJPUBVPJIHVTEJ-WFIHMLKPSA-N 493.625 4.638 0 1 JJAF CCCOC(=O)N1CCc2cc(OCc3ccccc3)ccc2[C@H]1C(=O)NCCN(C(C)C)C(C)C 28336352 LDAHRLPJGZQQGY-MHZLTWQESA-N 495.664 4.946 0 1 JJAF CCCCN(C)C(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 29345227 IPEQXMFAYZQNNA-AREMUKBSSA-N 465.594 4.566 0 1 JJAF O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccc(C(F)(F)F)cc4)cn3)CC2)c2ccccc21 40976252 LVOTZBMOBBJKKI-UHFFFAOYSA-N 468.435 4.856 0 1 JJAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(N)C2CCCC2)nn1 70463234 LYXQKLVAGXENOG-KSFYIVLOSA-N 456.484 4.578 0 1 JJAF COc1cc([C@H]2C3=C(COC3=O)Nc3c2ccc2ccccc32)cc(Br)c1OC 71295630 DEBJPZHPCNOLFE-LJQANCHMSA-N 452.304 4.988 0 1 JJAF CCCCCN1C(=O)[C@@](C(=O)NCc2ccccc2)(c2ccc3c(c2)OCO3)c2ccccc21 71332109 NIOAAATVNQEYJP-NDEPHWFRSA-N 456.542 4.555 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CC[C@H]2CCCN2C)cc1 82180120 ILWUCYVDUNYNOT-JOCHJYFZSA-N 456.594 4.907 0 1 JJAF COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc(OC)c1OC 84757959 YFSZTVZYCNABDD-UHFFFAOYSA-N 499.976 4.745 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cccc(F)c1F)CC2 95579855 AQZOVOXNCMKREM-FQEVSTJZSA-N 483.511 4.804 0 1 JJAF O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1CCc1ccccc1)NC1CCCCC1 96922819 NTEWOPBNXDRUNJ-UHFFFAOYSA-N 460.603 4.662 0 1 JJAF CCCc1c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 101248200 ZIXBLFOQRRBLNG-WRFXRRFCSA-N 481.681 4.879 0 1 JJAF O=C1N[C@@H](Cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 103300877 LMPBISQGTHBKEE-OALUTQOASA-N 495.423 4.904 0 1 JJAF COc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2nc(SCCN(C)C)nc(O)c21 103531616 TVWXJKFYFPDJPM-SFHVURJKSA-N 454.596 4.695 0 1 JJAF O=C(O)CCNCc1ccc(-c2noc(-c3cnn(C4CCCCC4)c3C3CCOCC3)n2)cc1 114564217 WAYNBMBPQQQKCR-UHFFFAOYSA-N 479.581 4.564 0 1 JJAF COc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OC[C@@H]1CN(C)CCO1 115599061 UTCBITIGWNRGAW-LBPRGKRZSA-N 467.328 4.537 0 1 JJAF C[C@@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@@H]1C(=O)O 145503782 NSFSMKAKFCJEGY-XPGWFJOJSA-N 464.543 4.794 0 1 JJAF CCC/C=C(\C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H]([C@](C)(O)C(=O)O)CC[C@]3(C)[C@H]1C2 169727817 XCUSTPKJLLPHMY-WWHUIYBNSA-N 474.594 4.794 0 1 JJAF C[C@@H](CC(=O)N1CCc2ncsc2[C@@H]1c1cc(Cl)ccc1OCC(=O)O)c1ccccc1 206915722 ZUYNPZGTNNRWQG-WNSKOXEYSA-N 470.978 4.928 0 1 JJAF Cc1[nH]nc(-c2ccccc2)c1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 261186738 XRPJYJHVRLPBKJ-UHFFFAOYSA-N 479.544 4.518 0 1 JJAF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299875187 CPGBSSVZHVUVNZ-YFXJRYMSSA-N 473.614 4.835 0 1 JJAF COc1cc(OC)c2[nH]c(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)nc2c1 586967620 BYHSIHOPIXEGGV-UHFFFAOYSA-N 456.955 4.892 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2c1 587027274 VBBVPQMERZSGKN-UHFFFAOYSA-N 480.571 4.988 0 1 JJAF Cc1onc(-c2nc3ncc(I)cc3[nH]2)c1COc1ccc(Cl)cc1 587076888 YVVZVLGKENNNCP-UHFFFAOYSA-N 466.666 4.758 0 1 JJAF CCOc1cc(/C=C\c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)ccc1OC(F)F 587129105 BYMUWZOVONINOF-WQLSENKSSA-N 465.522 4.764 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587141806 XEVCWSOWPZMARG-AWEZNQCLSA-N 464.872 4.835 0 1 JJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4c(F)cnc(Br)c4[nH]3)o2)c1 587157230 JHCABPYVJVCBMH-UHFFFAOYSA-N 485.086 4.596 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(C)cnc(Cl)c4[nH]2)cn3C2CC2)CC1 587172586 JJZURAQILUTVCY-UHFFFAOYSA-N 480.975 4.518 0 1 JJAF Cc1c(F)ccc2nc(-c3cc(I)ccc3I)[nH]c12 587178498 DMFBRUADFWALOW-UHFFFAOYSA-N 478.046 4.887 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C1)O2 587394826 JHVYABDGRUVNHU-NDEPHWFRSA-N 454.526 4.936 0 1 JJAF CCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587538385 AGSLOZVHVZKBJE-RDPSFJRHSA-N 480.314 4.768 0 1 JJAF COc1ccc(Br)cc1[C@@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540966 SDTDFIVALVNUDK-XUZZJYLKSA-N 499.313 4.885 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587543269 BLOOCBVDBVXKPA-OFVILXPXSA-N 480.419 4.724 0 1 JJAF CC(=O)N1CCN(c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2Cl)CC1 587549317 ZLGJHAKMUNYCCH-RPLLCQBOSA-N 492.959 4.591 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587553348 AKVYODJASRUUNI-RCZVLFRGSA-N 452.434 4.652 0 1 JJAF COC(=O)c1ccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)cc1 587588426 QMWLKUZWOAGNGF-ZEQKJWHPSA-N 453.450 4.944 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(C4CC4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[nH]1 587591804 XBISBHCQLREHJW-HFZDXXHNSA-N 471.469 4.714 0 1 JJAF Cc1cc(C)c2c(N)c(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)sc2n1 587656723 JYZWORWYABELIA-UHFFFAOYSA-N 462.481 4.839 0 1 JJAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587725548 QXZROZLPKUMWBX-JCQPUDPBSA-N 481.356 4.903 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2N)(c2ccccc2C(=O)O)N1 587750988 VUEIEXXPZHDIFR-ZAMGYDSWSA-N 455.327 4.695 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)N1 587760454 KBBXQOJFVJSXKZ-HBENFODZSA-N 483.422 4.754 0 1 JJAF COC(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793970 ONQOYTVWKPXSLB-RCDICMHDSA-N 450.348 4.716 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CC(C)(C)O2)N[C@H](C)Cc2ccc(F)c(Br)c21 587834784 SUVISSDRRPUSRK-IPQOISQHSA-N 450.348 4.944 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccncc2)(c2c(N)sc3c2CCC3)N1 587854028 BBIDRJYUDDDAPM-VERVWZFWSA-N 458.400 4.942 0 1 JJAF Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)c2ccccc2CN2CCCC2)n1 618016833 CXRITKPWIYAXMK-QHCPKHFHSA-N 461.997 4.952 0 1 JJAF COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 653713218 HXNYLSWXMBSNDR-ZYEBUWLZSA-N 495.424 4.883 0 1 JJAF Clc1ccc(CNc2ccnc(N3CCC4(CCN(C[C@@H]5CCCCN5)C4)CC3)n2)c(Cl)c1 653845394 OJZLGTGMVQJHRD-NRFANRHFSA-N 489.495 4.830 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1cccc(-c3ccccc3C(=O)O)c1)NCC21CCOCC1 963181679 ANBHNESPQOEGBV-NDEPHWFRSA-N 473.569 4.984 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1cccc(CN3CCCC3)c1)(C1CCC1)NCC21CCOCC1 963195382 ZBIBKFROVBDURB-PMERELPUSA-N 476.661 4.995 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ncccc1Br 1772603446 VHLCOQBTWAJPDI-UHFFFAOYSA-N 499.453 4.757 0 1 JJAF COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccccc2OC)c1 1857541380 OHICMTZVGVGNOH-UHFFFAOYSA-N 473.529 4.725 0 1 JJAF COc1cncc2[nH]c3c([C@@H](CO)C(=O)c4ncc(OC)c5c4[nH]c4ccccc45)cccc3c12 2356475894 UGBXYMHNIUTUFZ-QGZVFWFLSA-N 466.497 4.722 0 1 JJAF CC1=CC[C@@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2[C@@H](O)C[C@@]1(C)O 2356802396 SEEJHSLFINRBHY-ZBUQSRSPSA-N 492.741 4.993 0 1 JJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]([C@@H]2C(=O)[C@]3(C)CC[C@H]4CC(=O)[C@H]2[C@@]3(O)O4)[C@]1(C)CCO 2356853411 RGHAZNQDJDLSGX-GLDXIUAUSA-N 460.655 4.548 0 1 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 95569325 VJDGRPLEXXRXTO-AREMUKBSSA-N 497.482 4.795 0 3 JJAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 789553 FKMYVYVSZUYYGH-QHCPKHFHSA-N 467.585 4.938 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4039820 GZYWMOKSTQSQRA-IAPPQJPRSA-N 470.617 4.600 0 1 JJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(O)CCCC2=N1 19781965 BZBBBWGJKUVFCB-IVZQSRNASA-N 469.921 4.977 0 1 JJAF O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 28133430 ATVQILBXEHQCST-PMACEKPBSA-N 455.297 4.955 0 1 JJAF CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CC1 28703162 GWGNHAAYLSFCPG-NDEPHWFRSA-N 455.602 4.580 0 1 JJAF C/C=C(/C)C(=O)OC[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)OC[C@@H]1Cc1ccc(OC)c(OC)c1 38659878 ZODXGUUEHGOUMO-HRPHUONDSA-N 470.562 4.777 0 1 JJAF biogenic,in-vitro CN1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1 40393340 WIDBVENAQSOJEN-UHFFFAOYSA-N 497.434 4.868 0 1 JJAF COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccnc5)c4)c[nH]c3n2)cc1OC 45323450 KYLNFURAKZEXSI-UHFFFAOYSA-N 480.528 4.962 0 1 JJAF O=C(CCN1CCC(c2ncccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66102931 PIWGCGFPNPIAMO-FQEVSTJZSA-N 473.408 4.593 0 1 JJAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)Cc2ccccc2)(c2ccccc2)c2ccccc2)n1 72171949 FBKLQHOZPSIRRX-MHZLTWQESA-N 496.563 4.698 0 1 JJAF COc1cc(-c2nc(CN3CCN(c4cc(C)nc5ccccc45)CC3)co2)cc(OC)c1OC 72183929 ILJSGBNLIFUONT-UHFFFAOYSA-N 474.561 4.546 0 1 JJAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)c1 73156865 ZCHRUGBCSUSQNZ-AREMUKBSSA-N 476.592 4.512 0 1 JJAF Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4ccccn4)CC3)ncnc21 84618717 ORHZOFKXBXVQCM-UHFFFAOYSA-N 451.933 4.711 0 1 JJAF COc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1OC 84690901 VVEMGKLSOKWLEB-UHFFFAOYSA-N 458.547 4.853 0 1 JJAF Cc1cccc2cc(Cn3nc(-c4ccc(F)c(O)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12 88345817 WVEJQTWCILMLIC-UHFFFAOYSA-N 484.535 4.707 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680862 YFESNMGUDKVYTK-DYLHXGEVSA-N 499.627 4.571 0 1 JJAF COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)c3cc(OC)ccc32)cc1 96923449 VFAYNVOZNVEVPV-WSDLNYQXSA-N 461.514 4.817 0 1 JJAF Cc1ccc(-n2n[o+]c(O)c2-c2nn3cc(-c4cc5cc(Cl)ccc5oc4=O)nc3s2)cc1 98085238 UZDZQSLUFCXTBI-UHFFFAOYSA-O 478.897 4.958 0 1 JJAF COc1ccc([C@@H]2C3=C(CCCC3)Nc3ncn4nc(-c5ccc(O)cc5)nc4c32)cc1OC 103156198 QGDODFVKFVRNDE-JOCHJYFZSA-N 455.518 4.900 0 1 JJAF CCOc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)cc1 105223367 PJCQOSYNLBVHED-KDURUIRLSA-N 477.609 4.781 0 1 JJAF COc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12 114355669 QQGQLIQAHMGQDJ-UHFFFAOYSA-N 476.529 4.547 0 1 JJAF O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1 114599588 IGATXMWTNQVGPI-UHFFFAOYSA-N 450.391 4.542 0 1 JJAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@H]2CCCN(CCCCOc3ccccc3)C2)c1O 169729193 ZYKUCDJRGASOQY-QFIPXVFZSA-N 478.589 4.925 0 1 JJAF N#Cc1ccc(Oc2ccc(-n3cc([C@H](O)C(N)=O)c4ccccc43)cc2)cc1C(F)(F)F 199106250 MWWQOAWQXSOHMX-QFIPXVFZSA-N 451.404 4.832 0 1 JJAF CC(=O)N1C[C@@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 299833760 IMSUYCTYIZAUQJ-VWLOTQADSA-N 488.540 4.539 0 1 JJAF Cc1ccc(C(=O)Cc2c(CCC(=O)O)nc3ccc(O)c4c3c2-c2ccccc2C4=O)s1 586993894 LCYVUGKVQXWNGS-UHFFFAOYSA-N 457.507 4.964 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4c[nH]c5cc(Cl)ccc45)[nH]c3c2)cc1 587079734 KPUBNKKUQRJJFV-FQEVSTJZSA-N 495.992 4.750 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(S(=O)(=O)CC)cc4[nH]3)nc2n1 587115051 LLZLOIJHEZTUGY-UHFFFAOYSA-N 483.541 4.822 0 1 JJAF CC(C)OC(=O)C1(c2nc3cc(Br)c(Br)cc3[nH]2)CC(F)(F)C1 587131143 ZWCZJAUWIYLULH-UHFFFAOYSA-N 452.093 4.706 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(F)c(Br)cc2[nH]1 587180036 CIWNTVUNYRTSGS-ZETCQYMHSA-N 463.092 4.904 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2cc(Cl)cc(Br)c2[nH]1 587181736 BCBLSFLRDIKDDD-SSDOTTSWSA-N 465.520 4.698 0 1 JJAF Cc1cccc([C@H](O)[C@@]2(c3cccc(C)n3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587341312 WBFIWTKKWDVNFR-PKXQUSJVSA-N 470.500 4.926 0 1 JJAF CCCOc1c(I)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587429433 VKVBZGXLTIWOCV-VLIAUNLRSA-N 480.298 4.586 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccccc1I)CC2=O 587472430 QKEAPDMBYAVRPF-QFIPXVFZSA-N 494.325 4.763 0 1 JJAF COc1ccc2c(c1)c([C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2-c1ncccn1 587578915 SHIDKIQFMDLWIH-JYFHCDHNSA-N 465.465 4.838 0 1 JJAF CC[C@@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1cc(Br)cn1 587654355 SPILXETXOWHOSP-SFHVURJKSA-N 473.277 4.592 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587678632 KURRFEHFXIUGGN-HUTHGQBESA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cccc2N2CCOCC2)N1 587680642 UPAAYYAIQJMNCE-ODXCJYRJSA-N 484.207 4.811 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)c(F)c2)N1 587737824 HOPJSFCBGVGMMZ-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF COCOc1ccc([C@]2(c3cccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587771684 CJRDZOISXXGENP-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C\c1cccnc1)Oc1cc(O)ccc12 587778242 LVVOCAWVXKQWQA-CXWTTZPFSA-N 453.311 4.900 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5c(C=O)ccc(OC)c5OC)nc4c3)o2)cc1 587787646 WRHRYTIYZCMISY-UHFFFAOYSA-N 456.458 4.785 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2cc(C)ccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793946 FQUDGWUQWIBOSA-IQMFZBJNSA-N 462.359 4.771 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2Oc2ccc(S(N)(=O)=O)cc2)N1 587841102 PLGVDIBCEQOLLG-DMZKTXOQSA-N 491.382 4.652 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(c1ncc(Cl)cc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962635048 SYUHOUFXQPXAAL-CYFREDJKSA-N 458.942 4.756 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](C[C@H]2CCCC[C@H]2C(=O)O)(c2ccccc2Br)N1 962891446 BGYFWDNXVGACLC-HVAGUPBYSA-N 490.369 4.712 0 1 JJAF COc1ccc2c(c1)[C@](c1cccc(CN3CCOCC3)c1)(c1ccccc1F)N[C@@H]1CC[C@@H]21 962996943 PQUWFNXMDZECED-DOUMQJFESA-N 458.577 4.808 0 1 JJAF Cc1[nH]nc2ncc([C@@H]3c4[nH]c5ccccc5c4C[C@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)cc12 963013145 JIYAEOCSSLNZGL-FYYLOGMGSA-N 485.931 4.642 0 1 JJAF CC[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963171676 BSSVPHZLZMYCNS-FIKGOQFSSA-N 476.923 4.963 0 1 JJAF CCOC(=O)CCC[C@]1(c2cccc(CN3CCC3)c2)NCCc2c(OC)ccc(Cl)c21 963258148 NYKRCBMYLHZQIO-AREMUKBSSA-N 457.014 4.677 0 1 JJAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@@H]2CCCCN2)sc1CCCO 1772589953 BFKXFLVEJYIANA-SIKLNZKXSA-N 491.032 4.777 0 1 JJAF O=C(N1CCCC[C@H]1COc1ccc(F)cc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1 1772642276 FMFOIFSQAVUIAT-DEOSSOPVSA-N 486.547 4.603 0 1 JJAF COc1cc(N[C@H](C)CCCNC(=O)/C=C/C(=O)Nc2cccc(Cl)c2)c2ncccc2c1 1857563355 VQFXJPHINDGSSD-SXSDINLZSA-N 466.969 4.789 0 1 JJAF Cc1cccc(-c2nnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@@H](Cc5ccccc5)C4)nn23)c1 1857600465 XJECKRGIRGJMFA-QHCPKHFHSA-N 484.604 4.768 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4c[nH]c5ccccc45)[C@@H](Cc4ccccc4)C3)cc2c1 1857614202 DWYPPJLQLYMIFW-QHCPKHFHSA-N 492.579 4.754 0 1 JJAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(Br)cc3)[nH]2)CC1 1857644862 BUBIRDGMXHNBKV-JCNLHEQBSA-N 470.419 4.551 0 1 JJAF COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CC2)cc1 1857747245 HENRNMCHZQKIBC-SANMLTNESA-N 482.584 4.757 0 1 JJAF Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)[C@H](C)C(=O)NC(C)(C)C)cc12 4355892 JVQJAESWJNHISG-QGZVFWFLSA-N 464.591 4.934 0 3 JJAF O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1 13118576 PYSKNEZUPXNSTG-WNCULLNHSA-N 479.573 4.631 0 3 JJAF CN1[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 36378254 AUBPIWKGRUIMKA-OFAXGOBFSA-N 464.491 4.900 0 3 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)ccc1OC 4053912 WSFOBPHZHVVMPU-BDYUSTAISA-N 474.557 4.553 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)cc2OC)cc1 4296201 POIYRLXXYIDALW-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF COc1cccc(-n2c(SC)nnc2C2CCN(Cc3nc4ccccc4s3)CC2)c1 12047474 DFJFCCUHVNARSK-UHFFFAOYSA-N 451.621 4.987 0 1 JJAF CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 13760921 FLKHEWXEYTUALG-KZQOYIJHSA-N 496.648 4.974 0 1 JJAF CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)Oc4ccccc4)ccc3C)c2c1C 14974276 MCESBFXWZOFPCE-UHFFFAOYSA-N 458.522 4.840 0 1 JJAF O[C@@H](COc1ccc(F)c2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 26968100 NSNNZSICHPTFIP-HXUWFJFHSA-N 463.549 4.565 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 40828736 XJBFLDPQXFLSAX-VIFJTDLLSA-N 457.614 4.859 0 1 JJAF CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 43128373 ZQPJDHAUCVEXLU-UHFFFAOYSA-N 455.546 4.918 0 1 JJAF in-vivo O=C(CN1CCC(O)CC1)O[C@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 58566596 HGRFZFDCIBEZJL-NVSKNVRVSA-N 488.672 4.571 0 1 JJAF Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cc(N2CCN(C)CC2)cc1F 72171882 GQNDLBHAIXJGDR-UHFFFAOYSA-N 495.904 4.687 0 1 JJAF COc1ccc(Oc2nc(NCCc3ccc(OC)c(OC)c3)nc(N3CCC(C)CC3)n2)cc1 82066116 TYMNDQXDSXSKHL-UHFFFAOYSA-N 479.581 4.581 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2ccccc2OCc2ccccc2)C1 82219664 PMQAZKHCIXDFOO-VWNXMTODSA-N 484.662 4.535 0 1 JJAF CNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1 84688557 AEZRZTTVXCLQFZ-UHFFFAOYSA-N 453.597 4.849 0 1 JJAF O=C1N[C@@H](c2ccccc2)COCc2cn(nn2)CC[C@@H]1Cc1ccc(-c2ccccc2)cc1 95664780 CMKPIEZNPLZXTI-XNMGPUDCSA-N 452.558 4.582 0 1 JJAF O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)[C@@H]1CCc2ccccc2C1 100800161 RRXQNMLJXQMBBB-TVZXLZGTSA-N 490.669 4.846 0 1 JJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)cc(OC)c1OC 104004100 MAITWMCBBYPZAW-QHCPKHFHSA-N 463.534 4.863 0 1 JJAF CCO/C(O)=C1/C(C)=Nc2nc(SCc3ccc(C(=O)O)cc3)nn2[C@@H]1c1ccc(F)cc1 104060361 FVAXZHQGEGTPQX-SRIJWZPRSA-N 468.510 4.909 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)C1 115794162 SCXFFGSMQHWMEQ-TXFRFBGQSA-N 461.606 4.824 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5Cl)C4)cc23)ccn1 147800199 GLJHLEVRTWGVSK-OAQYLSRUSA-N 459.981 4.981 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695453 BGFJDCRXWCCDIW-BJKOFHAPSA-N 477.582 4.939 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720855 JPRQRNJCUKXYRP-PKTZIBPZSA-N 486.378 4.989 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CC4CCNCC4)c3)cc2)c(CC(C)C)nn1C 199939202 DRBQXWGZAGDOEL-UHFFFAOYSA-N 480.678 4.937 0 1 JJAF CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccccc3)n2)c1 203540034 LWOIOAVZAUIQIB-UHFFFAOYSA-N 464.522 4.545 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](CO)(Cc5ccccc5F)C4)cc23)ccn1 219456127 ACVDMFXEKILBPM-DWACAAAGSA-N 472.564 4.966 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 299876192 FFMWCPVICRDBPM-XTPPZHNQSA-N 483.561 4.643 0 1 JJAF O=C1c2ccoc2CC[C@@H]1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586908679 TYGFOJGBFXFJDN-CYBMUJFWSA-N 489.475 4.963 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(Br)cc(F)c2[nH]1 586944975 ACSYYMBOTCCUOQ-UHFFFAOYSA-N 472.386 4.733 0 1 JJAF COc1cccc(/C=C/c2cc(-c3nc4c(O)nc(N)nc4[nH]3)c3cc(Br)ccc3n2)c1 587000361 AIAABZMTMJFRLN-FNORWQNLSA-N 489.333 4.797 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccnc(Br)c3Cl)nc2c1 587005589 MAJFBCOMPRYEMZ-UHFFFAOYSA-N 459.525 4.980 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(OCc4csc(C)n4)c3)[nH]c2c1 587020295 MCCAILUGIDKUPL-UHFFFAOYSA-N 456.593 4.652 0 1 JJAF CC(=O)CC(=O)Nc1ccc(NC(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587102897 AXJYFNFOCDFDAL-UHFFFAOYSA-N 463.493 4.545 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc-2[nH]1 587117415 RUNLZUXLUKGLEB-UHFFFAOYSA-N 477.878 4.611 0 1 JJAF COC(=O)c1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1OC 587147024 FWXHSTWGKZHMTG-UHFFFAOYSA-N 450.422 4.538 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2c(F)cnc(Br)c2[nH]1 587231281 OVLGQCKAOOVGKF-UHFFFAOYSA-N 470.302 4.749 0 1 JJAF CCOC(=O)C1=C[C@@H](c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)C(=O)N(C)C1=N 587364626 YZDOPNIXKZPPHL-IBGZPJMESA-N 469.497 4.679 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1cnn(-c3cccc(C(=O)O)c3)c1)(c1ccccc1O)CC2=O 587479125 YXLSVMLJCHMCHM-MUUNZHRXSA-N 484.508 4.843 0 1 JJAF CCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587512934 GUKBZKZGJJLDTI-UHFFFAOYSA-N 462.546 4.774 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCOc1c(F)cc(Br)cc12 587568287 HGIIPERJSDYACE-XMSQKQJNSA-N 457.251 4.933 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)n1 587580724 JEAZBOYYYJVQIA-DHLKQENFSA-N 456.454 4.531 0 1 JJAF COC(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCCCC1 587593648 KRODUEKIHXLGMV-JYFHCDHNSA-N 459.498 4.872 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCC(N(C)C)CC2)(c2c[nH]c3ccccc23)N1 587769709 PBXLYYVNCNMAND-WGDIFIGCSA-N 499.472 4.873 0 1 JJAF COCOc1ccccc1[C@@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587774202 TXELYUFWVFXEHR-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587789578 BADXOTUASIWGNG-LMKMVOKYSA-N 488.445 4.983 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(OCc3cc(C(=O)O)no3)c2)N1 587795308 NOSCMLCIDITFGN-VERVWZFWSA-N 475.314 4.651 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801946 IOKCOKUGTLALPC-ZLOXQWCVSA-N 473.342 4.635 0 1 JJAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868665 OEAXWQKLTVMVAO-SJCJKPOMSA-N 456.465 4.552 0 1 JJAF O=C(O)c1ccccc1-c1ccccc1[C@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634550 KHCDRTHHFYLXFG-GHTZIAJQSA-N 457.404 4.639 0 1 JJAF COCC[C@]1(Cc2cccc(F)c2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962637270 RDPDIOFTEAFCRO-HOFKKMOUSA-N 485.552 4.749 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CC[C@H](CC(=O)O)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677597 LYLZNDZKDDIINH-MYYSRTQBSA-N 477.479 4.891 0 1 JJAF Nc1cc([C@@]2(c3ccccc3C(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)ccc1Cl 962732329 ZPYQKAZWDJJZJV-NFBKMPQASA-N 474.866 4.558 0 1 JJAF O=C1Nc2ccccc2N/C1=C\[C@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760603 GKGCYWGXFAKWPC-VLHHCLRPSA-N 463.459 4.524 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](Cc2ccc(Br)cc2)N1 962928366 YBHLKFKEYVQEPW-YADHBBJMSA-N 454.320 4.830 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CC(C)(C)C(=O)O)c1ccc(Cl)cc1 963146271 QBNBAYWFGQNQNL-HJPURHCSSA-N 494.997 4.787 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(-c2ccc(Cl)nn2)cc1 963148039 OXNKVZOKTGYGAD-SJLPKXTDSA-N 472.954 4.589 0 1 JJAF CCN1CCN(Cc2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1 1772605660 VJFMIBISXQANRG-UHFFFAOYSA-N 478.670 4.539 0 1 JJAF Cc1cccc(-c2ocnc2C(=O)Nc2c(C)nn(CCOc3nc4ccccc4o3)c2C)c1 1772625962 KOWMKGDHPXGBPX-UHFFFAOYSA-N 457.490 4.936 0 1 JJAF O=C(NCCCCc1ccccc1)n1c(=O)n(C(=O)NCCCCc2ccccc2)c2ccccc21 1772633103 CGDHJOGCDLXXTJ-UHFFFAOYSA-N 484.600 4.964 0 1 JJAF Nc1ccccc1CC(=O)Nc1ccc(CCNc2cc(Br)cc3[nH]ncc23)cc1 1857574129 SSMIUGNIKSYVNJ-UHFFFAOYSA-N 464.367 4.743 0 1 JJAF Cn1c(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)nc2cc(F)ccc2c1=O 1857584160 ZFHPUVDJHSFFHP-JLHYYAGUSA-N 460.534 4.599 0 1 JJAF O=C(NCc1ccccc1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12 1857586455 XBIQMVUSMVLKTO-UHFFFAOYSA-N 455.533 4.803 0 1 JJAF COc1cc(N(CC2CC2)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857597355 AUOOZDDVOSJKAY-GJZGRUSLSA-N 452.404 4.700 0 1 JJAF C[C@@]12CC3CC(NC(=O)CN(C4CCCCC4)S(=O)(=O)c4ccccc4)(C1)C[C@](C)(C3)C2 1857636444 DAEIGNAKYCNHBY-FMLGTGLNSA-N 458.668 4.875 0 1 JJAF CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(CC5CC5)c4n3)cc2)CC1 1857757289 COYJHAWXXMRKMC-UHFFFAOYSA-N 471.634 4.883 0 1 JJAF CC(=CCCc1coc(CC2=CCN(CC(=O)O)C2=O)c1)CCC[C@@H](C)C=C1OC(=O)C(C)=C1O 2356800824 QHVKBQWQSIJYSB-GOSISDBHSA-N 483.561 4.633 0 1 JJAF CCCOc1ccc([C@H]2CN3C(=O)CN(C4CC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2138688 OVDKFFISXSODCJ-ONOMSOESSA-N 487.600 4.549 0 1 JJAF biogenic COc1ccc(C2=NN(C(=O)c3cccnc3)[C@](O)(c3cc(F)c(Cl)cc3Cl)C2)cc1OC 6040661 QJEYUKRTDPMQOY-HSZRJFAPSA-N 490.318 4.640 0 1 JJAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 13558930 DZMCQQCVAUJLQQ-HXUWFJFHSA-N 492.538 4.654 0 1 JJAF COc1ccc(CCNCC[C@@H]2CN(Cc3ccc(OC)c(OC)c3)c3ccccc3O2)cc1OC 13780750 REVCVWLFVOBUJS-HSZRJFAPSA-N 492.616 4.711 0 1 JJAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCC3=CCCCC3)CC(=O)N12 15955808 XJZORARTKVJYAG-YWEHKCAJSA-N 469.585 4.752 0 1 JJAF biogenic COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]1[C@@H]2C 25202448 OYLCCQPMKOSHSI-RTOHVFDDSA-N 454.592 4.587 0 1 JJAF CC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2ccccc2)CC1 28105389 WROPIPGANMAMNC-UHFFFAOYSA-N 450.623 4.952 0 1 JJAF CN(C)[C@@H]1CN[C@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)C1 28469339 COCQMKQAGWBUFU-UPVQGACJSA-N 473.617 4.915 0 1 JJAF C[C@H](O)c1cc(S(C)(=O)=O)cc2c1[C@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)O 28821736 WYSFYSZKCNDVLL-QDUSTFBWSA-N 460.979 4.775 0 1 JJAF O=C(O)[C@@H](C1CCN(C(=O)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 28824851 VWHKPQQFRANUSF-RUZDIDTESA-N 460.578 4.745 0 1 JJAF CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCCCC5)C4)C3)cc2)cc1 34892306 CIPAOWLQTIPSII-WUFINQPMSA-N 488.676 4.743 0 1 JJAF CC[C@H](C)[C@H](Nc1nc(-c2ccccc2)nc2ccc(I)cc12)C(=O)O 40392683 ZCTXOZCYQBWNCF-SJCJKPOMSA-N 461.303 4.813 0 1 JJAF COC(=O)[C@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 43509964 WEGJVZIRVIPNFO-YQIVKFEISA-N 472.622 4.690 0 1 JJAF biogenic COc1cc(N2CCN(C3CCN(c4cccc5ccc(C)nc45)CC3)CC2)c2ncccc2c1 49088146 AGKQMEJGGYUHPL-UHFFFAOYSA-N 467.617 4.891 0 1 JJAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@@H](C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1 72179576 YZHANOLSVMMWSV-AREMUKBSSA-N 482.644 4.932 0 1 JJAF CC(=O)Nc1cc(CNc2ccsc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 73169802 ZKBYGCBDQOUCNT-UHFFFAOYSA-N 450.442 4.865 0 1 JJAF COCCNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12 73196051 FQTRTFZRCVMEKM-UHFFFAOYSA-N 486.956 4.948 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NCc3cccs3)c2cc1OC 82125506 HDGZHWYWFVCHCX-UHFFFAOYSA-N 479.581 4.786 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(F)cc1 82139674 OODRLNDLHNPMFK-UHFFFAOYSA-N 472.605 4.790 0 1 JJAF CN(C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1)C1CCCCC1 82153480 RFNOIQATHRGBMW-DEOSSOPVSA-N 497.643 4.917 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82214151 FXVVAWOZPKGQES-LXINPXMRSA-N 478.633 4.934 0 1 JJAF CCC[C@H](Oc1ccc(-n2cc(Cl)c(C)n2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170466 GJOAZLOKGBILDS-QFIPXVFZSA-N 455.942 4.959 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 103275069 KOXOIIRXFUOTEB-SFHVURJKSA-N 494.564 4.870 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 169689249 QZSFSYGREKEVBP-DNQXCXABSA-N 470.481 4.620 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C(=O)Nc4ccc(Cl)cc4)c3)C2)cc1 169709761 LGHASUZECAWWPX-BXKMTCNYSA-N 478.980 4.842 0 1 JJAF COC(=O)CCCCCCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21 205424415 KQEJMQZEEHELFC-WSOLHVCVSA-N 482.596 4.707 0 1 JJAF C[C@@H]1COCCN1c1nc(N2CCC(C(F)(F)F)CC2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12 207231255 PXWRDWSECHDAEU-CQSZACIVSA-N 485.514 4.505 0 1 JJAF Brc1cccc([C@H]2C[C@H](c3ccccc3I)N3NN=NC3=N2)c1 213604739 IOJXHZLDNWOTBN-HUUCEWRRSA-N 482.123 4.783 0 1 JJAF C[C@H]1CCCN1CCOc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 261126418 KHZONJYOJMWNJP-DOCQIZIDSA-N 495.110 4.737 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(Cl)cc4[nH]3)cccc12 586944380 UOKBXTBZENIHPG-IBGZPJMESA-N 486.041 4.584 0 1 JJAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc2c1 586948101 CFMGXKYUBZBARF-UHFFFAOYSA-N 484.537 4.922 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)CC2)cc1 586955631 UHBGQDAQCDNOJR-UHFFFAOYSA-N 459.571 4.671 0 1 JJAF CCOc1cc(/C=C\c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc(Br)c1OC 586977813 JFGDWBJDBKPMAK-KTKRTIGZSA-N 496.365 4.962 0 1 JJAF N[C@@H](N=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587086582 AOJRBIQSGORXBS-WXCCLPRHSA-N 487.391 4.688 0 1 JJAF Cc1c(Br)ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169717 IPKLMHLGVGTGJE-FQEVSTJZSA-N 474.355 4.841 0 1 JJAF Ic1cccc(/C=C\c2nc3ccc(I)cc3[nH]2)c1 587184686 UFJURVAOHYPSPJ-DAXSKMNVSA-N 472.067 4.943 0 1 JJAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587342743 GXTBTECQQUQXGI-NJIBMQBXSA-N 486.543 4.844 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587530274 BSCVIMVUFGCICR-HHHXNRCGSA-N 491.565 4.945 0 1 JJAF Cc1cc2ncc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2cc1Br 587546233 VFGGVRASWMDDBE-KNQAVFIVSA-N 451.276 4.814 0 1 JJAF CN(C)/C=C/[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558322 WJXAJEPWKWLQAV-QNRFZWHMSA-N 453.441 4.926 0 1 JJAF CC[C@@H](C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O)n1cc(Cl)cn1 587666644 ZXQSTDWKBBKSQY-NRFANRHFSA-N 479.968 4.757 0 1 JJAF COc1cc(Br)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OC 587680268 OVSNFONRCDYIDU-VVVCHXIZSA-N 459.153 4.992 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)C(=O)O 587683802 XJEAQJWWBQGAEM-JJQCHNSYSA-N 487.163 4.826 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N1 587756164 QEOBAHJCVNGAPF-SOIKWTOOSA-N 478.406 4.942 0 1 JJAF COC(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587788949 AWAAKKUILOKSPA-PEBXRYMYSA-N 450.348 4.716 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CSCC(=O)Nc1ccccc1 587866876 RLRFTNNYMRZRRC-UHFFFAOYSA-N 463.481 4.980 0 1 JJAF COc1ccc2c(c1)[C@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)N(C(C)C)CC2 962096565 YOQFGCAPIURPJV-VWLOTQADSA-N 462.571 4.579 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@]1(CCNc3c(C)cccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962617809 CAGJPCGPILMRHZ-LVXARBLLSA-N 450.535 4.503 0 1 JJAF Ic1cc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c2c(n1)CCCO2 962671152 SHFSDZRBNXTPLL-JOCHJYFZSA-N 468.338 4.913 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731238 QLVKDCRGIJIOKH-URXFXBBRSA-N 475.413 4.828 0 1 JJAF C[C@H](Oc1ccc([C@H]2c3ccsc3CCN2Cc2cccnc2)cc1Br)C(=O)O 963013307 QSMBOCIGOWOWCP-QKKBWIMNSA-N 473.392 4.905 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)/C=C\c1ccc(O)cc1 963066106 LSPWBWQSWFTPTQ-WGMNFPHDSA-N 492.572 4.800 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963184972 UMKBDVRLHRVAQL-YBVWCTEOSA-N 479.882 4.629 0 1 JJAF C=CC(=O)Nc1ccccc1Nc1cc(N(C)C(=O)Nc2cccc(OC)c2Cl)ncn1 1772639215 RARQZNWPZNZGAG-UHFFFAOYSA-N 452.902 4.675 0 1 JJAF COC(=O)[C@@H](C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356487328 WZTOBYJISWJJTE-NMCTWUCWSA-N 464.687 4.563 0 1 JJAF CC(=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@@H](C)C(C)C 2356733800 XWBSJQAHXPZQLU-VIVIKJSMSA-N 462.715 4.937 0 1 JJAF CCOc1cc(NC(=O)c2ccccc2C(=O)O)c(OCC)cc1NC(=O)c1ccccc1F 4666459 KBEAWKJFERFKNR-UHFFFAOYSA-N 466.465 4.826 0 3 JJAF COc1ccc([C@@H]2CN3C(=O)CN(CCc4cccc(F)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2136101 TZIRFNXJLFNVQP-QABMSTFYSA-N 497.570 4.590 0 1 JJAF biogenic CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCCOC 4214053 QCIMCJVSYBBQRF-LEWJYISDSA-N 485.419 4.633 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215270 KEGGVZXZRJZWEP-UCGXPXSYSA-N 452.595 4.819 0 1 JJAF CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C1CC1 13780889 FBEOFKAHZVXIHK-QSEAXJEQSA-N 484.637 4.813 0 1 JJAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2s1)c1ccc(-n2ccccc2=O)cc1 28822849 BKTDNADWLLRSHZ-LEWJYISDSA-N 492.000 4.787 0 1 JJAF O=C1O[C@@](CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(F)c(Cl)c1 45495912 XBTQRCPQQYYQFT-PPPZOVJASA-N 480.919 4.916 0 1 JJAF CN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)CCC1c2ccccc2-c2ccccc21 45498596 NYJMQTMXTHVGOR-UHFFFAOYSA-N 457.593 4.999 0 1 JJAF COC[C@@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1 72116230 UCPVABYAOIIKAL-NHTMILBNSA-N 454.636 4.528 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H]3CCCC[C@@H]3C)c(C)nn2-c2ccccc2)cc1 73163882 JAPAWFOXYMNESA-PGRDOPGGSA-N 466.607 4.598 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccccc1 82134168 RVJZDVXUNJNDCW-UHFFFAOYSA-N 482.584 4.788 0 1 JJAF Cc1cccc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82146047 SZKAZNPAVKOVNJ-UHFFFAOYSA-N 484.531 4.904 0 1 JJAF CCCC[C@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(OC)cc2OC)cs1 82193908 MNTWXBAAGYSFOL-UWJYYQICSA-N 485.654 4.906 0 1 JJAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82199030 LFXQNIPNKVYSDP-SIAKNELWSA-N 472.670 4.932 0 1 JJAF Clc1ccc(-c2ccc(C3=NO[C@@H](c4ccncn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1 84668600 DZJUCPPEXXLYJS-SANMLTNESA-N 486.963 4.697 0 1 JJAF COc1cc(C(=O)c2sc(-c3ccc(OC(F)(F)F)cc3)nc2N)cc(OC)c1OC 84669610 AUHXJKINSGNOSA-UHFFFAOYSA-N 454.426 4.548 0 1 JJAF O=C(O)c1ccc(Oc2ccccc2)cc1NS(=O)(=O)c1ccc(Br)cc1F 96905425 SAEBRQSQCZAKMK-UHFFFAOYSA-N 466.284 4.880 0 1 JJAF O=c1c2c(SCc3ccccc3)nn(-c3ccccc3)c2nc2n(-c3ccc(F)cc3)cnn12 103212600 PKXQPWNOQCOCPI-UHFFFAOYSA-N 468.517 4.651 0 1 JJAF COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c1 140290912 JXINSHNJIUKPKA-XHSDSOJGSA-N 452.505 4.914 0 1 JJAF COC(=O)c1cc2cccc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3ccccc3)CC4)c2o1 141165917 KJJXCXMAJRELOQ-UHFFFAOYSA-N 465.513 4.843 0 1 JJAF COc1cccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)c1 149870392 IWNPXOGLUQTVDY-UHFFFAOYSA-N 472.932 4.651 0 1 JJAF COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 169702355 WVXOYOVWXSHNQW-UHFFFAOYSA-N 461.909 4.747 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 195318582 JUDDTCQAVPIYCO-HAYQXXOZSA-N 457.614 4.772 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1 206861545 ITHIBWRUHZTHJU-GSHUGGBRSA-N 468.962 4.538 0 1 JJAF O=[S@@](CCCc1nc2cccc(I)c2[nH]1)c1ccc(Br)cc1 586958727 HUKCRQPURXHNSY-QFIPXVFZSA-N 489.176 4.670 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587021049 IIAVXPQBNARBSA-UHFFFAOYSA-N 461.572 5.286 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587190070 GEWMIWHHCRIMTP-KRWDZBQOSA-N 469.485 4.813 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334440 FCMKNFWADCNOQL-OSRRISJFSA-N 453.510 4.906 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(I)c(OC)nc1C)CC2=O 587471947 NAGAPFKNQWHUNX-HXUWFJFHSA-N 467.303 4.542 0 1 JJAF CCOC(=O)C[C@]1(c2cccc(I)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587506937 PBBHTPVKBPJKEU-QHCPKHFHSA-N 490.337 4.984 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)O 587540870 RLLZAKXIAJCTNH-HIDBYJOQSA-N 485.286 4.710 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCN(c1cccc(Br)c1)C2 587542879 ZAVZLXGPMYUCIF-REWPJTCUSA-N 452.304 4.765 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)c(=O)c3ccccc23)cc1OCC 587671123 XTWFMNHEEQWYNT-FQEVSTJZSA-N 497.551 4.554 0 1 JJAF Cc1cc2c(cc1Cl)C(=O)[C@H]([C@@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)O2 587699343 PZHQXRUMEFEOBF-YMBBQFJWSA-N 452.707 4.543 0 1 JJAF Cc1ccc2c(c1N)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O 587746997 OLRKQAFYZNCSMD-OZAJXLCCSA-N 451.339 4.849 0 1 JJAF COc1cc(CCCC(=O)O)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808865 QZKQOSROMJTQOY-YTEVENLXSA-N 466.347 4.636 0 1 JJAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1O 587941401 OMHTYVNLZVLGFN-SCSAIBSYSA-N 463.484 4.798 0 1 JJAF O=c1ccccn1C[C@@]1(c2ccc(Cl)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1 962706961 MVJPUOWXVBXCPF-NBGIEHNGSA-N 454.998 4.948 0 1 JJAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12c1ccsc1CCN2Cc1ccco1 962714136 YRDSLFUQYOZGOK-NLFFAJNJSA-N 474.623 4.805 0 1 JJAF COc1ccc(C=O)cc1COc1cccc([C@@H]2NCCc3cc4cccc(OC)c4nc32)c1 963054369 IIRGSEYFLAIFNO-MHZLTWQESA-N 454.526 4.879 0 1 JJAF Cc1cc2ccccn2c1[C@]1(C(F)(F)F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963135758 FYFNHYBCPDWXHA-YCRPNKLZSA-N 481.496 4.757 0 1 JJAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Br)cc1O 963179128 PLZLMCTXDXPEQV-BZNIZROVSA-N 480.664 4.524 0 1 JJAF Cn1cc(C(=O)c2c(F)cccc2F)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963200076 XQFBGKSHFZLHJW-FXAWDEMLSA-N 498.835 4.895 0 1 JJAF CCOC(=O)C[C@@H]1CCCC[C@@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963855103 ROUUOCBPDJEUEO-UNVFRBQDSA-N 459.583 4.970 0 1 JJAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1)c1cccc(Cl)c1Cl 1772582711 ALGGAYDTFZECMD-OAHLLOKOSA-N 465.278 4.707 0 1 JJAF O=C(Nc1cnn(-c2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 1857559500 BNRXKRYANROJON-UHFFFAOYSA-N 452.923 4.579 0 1 JJAF COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCN(C(C)=O)CC1 1857570481 QNNZLVDVZRKPHJ-MRXNPFEDSA-N 498.574 4.930 0 1 JJAF COc1c([C@@H]2c3ccc4n[nH]cc4c3C[C@@H](C)N2CC(C)(F)F)ccc(/C=C/C(=O)O)c1F 1857578993 JEIAHMFXVQYONO-WLXWTCBRSA-N 459.468 4.800 0 1 JJAF Cc1cc(/C=C2\CC(=O)NC2=O)ccc1OCc1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 1857642985 ZWMJUBSXOUIIDC-XDHOZWIPSA-N 497.617 4.575 0 1 JJAF CCOC(=O)CNc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(OC)nc5)cc4c32)cc1 1857651476 ROVGTWDIDFGLFI-UHFFFAOYSA-N 469.497 4.783 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N1CCC2(CC1)OCCO2 2356536005 DIZAHSRKPFMGQP-SGNDLWITSA-N 463.659 4.785 0 1 JJAF C[C@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 2356599514 CNBHUROFMYCHGI-CPAHDLIRSA-N 488.709 4.658 0 1 JJAF CCOC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@H]32)C1(C)C 2356698892 SSFPQPDCQZTDCE-PHXDJYOOSA-N 481.589 4.918 0 1 JJAF CO[C@@H]1[C@H](C)O[C@H](C(C)(C)C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@@H]2C)[C@H]1C 2356804194 XRXVVACWXGQYPS-ZZFAGXIJSA-N 452.632 4.609 0 1 JJAF CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)N(C)Cc4ccccc4)cn23)cc1 61906927 BAMONSWEYOWTFT-UHFFFAOYSA-N 455.562 4.510 0 3 JJAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4080884 KCPFLMYTOYZVJH-ILBGXUMGSA-N 481.955 4.832 0 1 JJAF CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2cccc(Br)c21 13471144 VAQXBWKZPWFGHX-XMMPIXPASA-N 453.380 4.527 0 1 JJAF O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCc2c[nH]cn2)c1 28951815 FLYZOVOQWUDRBN-UHFFFAOYSA-N 492.486 4.645 0 1 JJAF CC(C)(C)OC(=O)N1CCCC[C@H]1CCOc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1 34662528 XBDPRKBFPLTWDR-IBGZPJMESA-N 464.566 4.887 0 1 JJAF COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cc(OC)c1OC 39232470 RQEFLPVRZJPIAZ-UHFFFAOYSA-N 487.516 4.794 0 1 JJAF in-vitro COc1ccc(Cc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)n2)cc1O 43020962 MGCVFWMWEDVCBC-UHFFFAOYSA-N 464.518 4.658 0 1 JJAF COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4F)c3n2)cc(OC)c1OC 49066423 QGHDWXGDKDWKGF-UHFFFAOYSA-N 489.547 4.961 0 1 JJAF CC(C)Cn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21 71316672 MMDFTOQSSNEMNP-UHFFFAOYSA-N 459.377 4.952 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2CCc2ccccc2F)cc1Cl 82190876 XUMUCMDQBPHYRN-UHFFFAOYSA-N 493.970 4.729 0 1 JJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1[C@H]2C[C@@H]3C[C@@H]1C[C@@](C(=O)NCc1ccncc1)(C2)C3 100387789 ACTSGYPIYRZKBB-GWYKWGLBSA-N 482.024 4.520 0 1 JJAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@H](c3ccccc3)c3nc(C)no3)CC2)c(F)c1 103225303 SFRNDJZCGKGVPA-XMMPIXPASA-N 465.573 4.803 0 1 JJAF COc1ccc(OC)c([C@H]2/C(=C(\O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)C(C)=Nc3nnnn32)c1 104060497 DNGPVTLFJMVZTI-ZUMLFZBMSA-N 455.559 4.633 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)c(F)c1 113887672 FZINKXKQKUDBDP-HXUWFJFHSA-N 495.885 4.551 0 1 JJAF CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)[C@H]3CCCO3)c(C(=O)O)c2)nc1 164822586 BPKVILTVPOLVGX-JOCHJYFZSA-N 464.905 4.794 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OC(C)C)cc2)no1 169695773 VYMDLLSRYYGWOI-ZEQRLZLVSA-N 475.545 4.721 0 1 JJAF COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn([C@@H]5CCCCO5)c4)nc3c2)c1 204144305 RVNHZXXYNAWXJQ-MHZLTWQESA-N 489.576 4.730 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3ccc(F)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261115279 IQQSAJSBQYLYIH-WGSAOQKQSA-N 492.039 4.734 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 299878549 JGRDCELNCGOMND-QITFLQFDSA-N 457.592 4.745 0 1 JJAF CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O 473085711 YIALDVKIZRKENL-LJQANCHMSA-N 466.585 4.528 0 1 JJAF Nc1ccc(-c2ccc3[nH]c(-c4ccc(S(=O)(=O)NCCc5cccs5)cc4)nc3c2)cc1N 586944517 UHPXDBDOBLDQGR-UHFFFAOYSA-N 489.626 4.644 0 1 JJAF CCOC(=O)[C@@H]1C(=O)Cc2nc3ccc(O)c4c3c(c2[C@H]1c1ccccc1)-c1ccccc1C4=O 586989786 QSHHOCKCXJFVJA-AJTFRIOCSA-N 463.489 4.588 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(Br)cnc2[nH]1 587217363 VHKPQMRWCPHGHH-MRXNPFEDSA-N 489.370 4.810 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587232845 BWMJTFCXKBJUBH-WCBMZHEXSA-N 460.170 4.644 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340601 IAYXREHMSJEDSN-SQHAQQRYSA-N 472.472 4.673 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCC(N3C(=O)c4ccccc4C3=O)CC2)[C@@H]1c1ccc(F)cc1 587342909 QMOZQUKHHSOXFV-PXZOHXJQSA-N 471.484 4.868 0 1 JJAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587342943 QUDDTANZFINAKR-VPUSJEBWSA-N 457.505 4.881 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348155 GJRCWFPUOZNILC-AHKZPQOWSA-N 480.488 4.756 0 1 JJAF COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2[nH]cc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587439379 VHHHWSWSRMXJJC-MWTRTKDXSA-N 478.501 4.799 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCC(C)CC3)nc3c(C)cccn3c1=O)CC2=O 587481733 HNFJGAMXZDSBNY-QFIPXVFZSA-N 461.562 4.604 0 1 JJAF O=C(NCCO)c1cc([C@@]2(c3ccc(Cl)cc3Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587503840 GVLOPYCKTABQOD-AREMUKBSSA-N 499.394 4.831 0 1 JJAF O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)n1ncc2ccc(Cl)cc2c1=O 587651101 CKBMRUAFUFFANH-UHFFFAOYSA-N 471.266 4.674 0 1 JJAF Cc1cc(Br)cn2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cnc12 587686682 XEHDIBJHNJWQEZ-BTDLBPIBSA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(Cc3cccc(C(F)(F)F)c3)nn2)N1 587710797 FFPQXBAEEYEWAU-WYRIXSBYSA-N 469.280 4.870 0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1I 587738513 OZGYLPHQEVYIGY-XLFHBGCDSA-N 476.127 4.825 0 1 JJAF COc1cncc(NC(=O)OC(C)(C)C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587746222 ZAVAUGBZWINQPW-WYRIXSBYSA-N 466.351 4.962 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)c1cccnc1 587774304 MDUZDEGFKFGWQK-DMZKTXOQSA-N 471.326 4.835 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587840826 MUHQXPZFLIBXPB-LHSJRXKWSA-N 463.372 4.559 0 1 JJAF COc1cc(C2(c3nc4ccc(S(=O)(=O)Nc5ccccc5OC)cc4[nH]3)CC2)ccc1C 587927179 ORVSGOZFHSTLOZ-UHFFFAOYSA-N 463.559 4.769 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(F)c3[nH]2)cc1 587953582 OAUNFXLWOYMNDZ-VXKWHMMOSA-N 476.460 4.527 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]1(CNC(=O)OC(C)(C)C)Cc1ccncc1 962369352 CZBGMLBALYWACN-VWLOTQADSA-N 452.624 4.503 0 1 JJAF CCOC(=O)c1cccc([C@]2(CC)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 962627318 FTTNTZMGTRDZBI-NEKDWFFYSA-N 495.572 4.966 0 1 JJAF COc1cc2c(cc1OC)[C@@](COC(=O)c1ccc(O)cc1)(c1ccc(C)cc1)N(C)[C@H](C)C2 962637233 WAHBRYMDXHXBCG-WHLCRQNOSA-N 461.558 4.695 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)C1(CCC(NC(=O)Nc3cc(Cl)ccc3Cl)CC1)NCC2 962920545 BSUSVYCVFGTZDX-UHFFFAOYSA-N 475.420 4.801 0 1 JJAF CC1(C)Cc2nc[nH]c2[C@]2(C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963005076 GOEDOQAPLSHTQT-IDISGSTGSA-N 488.975 4.912 0 1 JJAF COc1cccc2cc3c(nc12)[C@H]([C@H]1[C@H]2C=C[C@@H](C2)[C@H]1NC(=O)OCc1ccccc1)NCC3 963051297 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C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3[C@@H](C(=O)O)[C@@H](O)CC[C@]34C)[C@H]2[C@@]1(C)O 2356688989 ULLVJHNWXUCLKJ-SWJHNNEQSA-N 488.665 4.879 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)C1 4056045 XBVOKQZGXCWMET-ONTIZHBOSA-N 469.969 4.557 0 1 JJAF CC1(C)C=Cc2c(cc(O[C@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@H]3O)c3ccc(=O)oc23)O1 39166887 SVNBKSLEKBMPRA-UIOOFZCWSA-N 488.492 4.736 0 1 JJAF endogenous,in-man CCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43013286 PHJZFBFLKLOXTJ-UHFFFAOYSA-N 466.481 4.775 0 1 JJAF C/C=C(/C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@@](O)(C(C)C)CC[C@@]12C 82123377 NUXKLJINNAOFAH-SUSRGRQFSA-N 456.579 4.949 0 1 JJAF COCCNc1ncc(C(=O)NCCc2ccccc2OC)c(-c2ccc(-c3ccccc3)cc2)n1 82159398 QRZVYTOTUVXYMH-UHFFFAOYSA-N 482.584 4.850 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccc(C)cc1)CC(C)(C)O2 82172950 WABSKJPJLGNSAQ-NOZRDPDXSA-N 494.632 4.685 0 1 JJAF CCCC[C@@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cccc(NC(C)=O)c2)cs1 82193956 AIAMNALCZLOKLU-GCJKJVERSA-N 482.654 4.847 0 1 JJAF COc1ccc(-c2[nH]c3c(OC)c(OC)ccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 96938039 FHICPQWIAQSDHW-UHFFFAOYSA-N 493.512 4.823 0 1 JJAF O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2 101177420 KJFZULZFKVDUOW-OAQYLSRUSA-N 486.615 4.804 0 1 JJAF COc1ccccc1-c1cc(C(=O)N[C@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12 103233096 QWNZBGNWUGSPGW-OAQYLSRUSA-N 492.963 4.979 0 1 JJAF O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12 114600024 ZLGZCZCALIKICJ-UHFFFAOYSA-N 488.610 4.515 0 1 JJAF CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1 148106810 SIILILXNZLEIIT-UHFFFAOYSA-N 497.565 4.956 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@](CCc3ccn[nH]3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169716975 UZSLRBCLEVXZHS-RCZVLFRGSA-N 458.624 4.512 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)C(F)(F)F)n1)c1nc(-c2ccc(Cl)cc2)no1 217425216 VWTGBFKWGWEASC-COPLHBTASA-N 482.850 4.877 0 1 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O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12/C(=C\c1cccnc1)Oc1cc(O)ccc12 587585330 DJCJWEOSTABUFT-IGKWIAEFSA-N 451.434 4.783 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)nc1 587594679 NONCPKLSVIFUBI-OFSOJUDTSA-N 493.563 4.812 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587715356 CHSBOGOHUXFWBQ-CWKPULSASA-N 490.291 4.745 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587760360 PJFMDQQZFWGUBJ-SPLOXXLWSA-N 479.394 4.590 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587802195 KUETUQAQCQSZAT-JCQPUDPBSA-N 451.343 4.703 0 1 JJAF CCOC(=O)[C@H](CC)[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587812270 ZASRAZMFXHVUHH-ZPBXOSQXSA-N 464.375 4.964 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587840828 MUHQXPZFLIBXPB-SPLOXXLWSA-N 463.372 4.559 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2F)C3=O)cc1 653850191 RYFJGVVCSIBIPZ-UHFFFAOYSA-N 487.940 4.773 0 1 JJAF CCOC(=O)CCCC[C@]1(c2cc(OC)ccc2OC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962625643 FKEKYSBJURCVKU-VKGTZQKMSA-N 485.621 4.965 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2ccnc3cc(Br)ccc23)N1 962628321 GTKGOUNDBXWAAN-ROUUACIJSA-N 467.241 4.584 0 1 JJAF O=C(OCc1ccccc1)N1CCC2(CC1)CC1(C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962663789 JMYGKTGBTZRTHP-SSEXGKCCSA-N 499.611 4.742 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1cc(F)c(F)c(F)c1)C1CCC1 963138367 GMOHIUYVKBTZBH-ZHRRBRCNSA-N 468.497 4.851 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccn2Cc2ccco2)N1C(=O)c1ccccc1 963450380 TXJXWRRBFYZFNC-AZGAKELHSA-N 465.509 4.852 0 1 JJAF CC(C)n1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(C)(C)C)on3)C2=O)nc2ccccc21 1772652973 MPYWUUFCYPJDBQ-YBEGLDIGSA-N 467.551 4.578 0 1 JJAF CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]c(=Nc6ccccc6)[nH]c5c4)cnc23)CC1 1857553409 VHXCQODYJMKKPV-UHFFFAOYSA-N 487.011 4.845 0 1 JJAF COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)Nc4ccccc4)c4ccccc43)nc2c1 1857632633 IFDJZULTGNYEOK-UHFFFAOYSA-N 484.537 4.720 0 1 JJAF CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OC3CCOCC3)c([S@](C)(=N)=O)c2)cc1 1857758543 YOGVHVYCSSTWGE-JGCGQSQUSA-N 494.679 4.694 0 1 JJAF COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C(F)(F)F)cc(OC)c1OC 1911575828 GZYSDVXZHBPWRC-UHFFFAOYSA-N 473.495 4.870 0 1 JJAF CCCCCC(=O)N[C@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccccc2)cc1 1911577701 XOWNXRNXPZERDD-NDEPHWFRSA-N 473.617 4.778 0 1 JJAF COc1c(N2C[C@H]3CCCC[C@@H]3C2)c(F)cc2c(=O)c(C(=O)Nc3nccs3)cn(C3CC3)c12 1911578375 UDFJETYMVPDFBS-HUUCEWRRSA-N 482.581 4.819 0 1 JJAF Cc1c(COc2ccc3cc(CN[C@@H](CO)C(=O)O)ccc3c2)cccc1-c1ccc2c(c1)OCCO2 1911585208 RRFYMJJTJOXIJM-MHZLTWQESA-N 499.563 4.701 0 1 JJAF CC(C)=CCCC(C(=O)O)=C1[C@H]2C[C@H](O)[C@@H]3[C@H](CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]43C)[C@]2(C)C[C@H]1O 2356378309 FOZPAEYUVIMFOE-NGRWQTPDSA-N 460.655 4.705 0 1 JJAF Cc1c(C(=O)Nc2c(F)cccc2F)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 2931356 SBKXPQYFDKENPE-UHFFFAOYSA-N 465.529 4.857 0 3 JJAF C[C@@]12C(=O)N(c3cccc(C(=O)NCCc4ccc(F)cc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2112369 YNWJCPZICVIZOT-GDLZYMKVSA-N 496.542 4.520 0 1 JJAF biogenic CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 2489357 OTRFKIXEVLXBIP-XMMPIXPASA-N 495.689 4.986 0 1 JJAF COCCCN(C(=O)Nc1cccc(SC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491947 RAKZQSHPWJSFFC-HXUWFJFHSA-N 457.596 4.680 0 1 JJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208384 YUGIEWVPDZQRAO-LILQGFIGSA-N 453.341 4.748 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4310318 CZZKXBANNZEWKP-CTNGQTDRSA-N 452.357 4.682 0 1 JJAF CNC(=O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1 13602405 UYKNJUWLEGEXBB-UHFFFAOYSA-N 486.160 4.517 0 1 JJAF Cc1nnc2n1-c1sc(I)cc1C(c1ccccc1Cl)=N[C@@H]2C 13821120 QTDCBFOPKBGSIW-MRVPVSSYSA-N 454.724 4.807 0 1 JJAF CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc23)cc1 13864456 JMJICFDZSPGFFM-UHFFFAOYSA-N 480.533 4.610 0 1 JJAF CC(=O)Nc1ccc(CN2CCO[C@@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 35079545 VBSOAHFDXHYGPY-HSZRJFAPSA-N 459.384 4.696 0 1 JJAF CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](c3ccsc3)(Cc3cc(OC)c(OC)cc31)O2 36379178 YGLPZRAMCIBEON-ZCYQVOJMSA-N 453.560 4.943 0 1 JJAF C[C@@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1 40950589 JVRUXONLQGYKBC-CYBMUJFWSA-N 495.350 4.649 0 1 JJAF Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1 68249175 JXNOGBVEQNMHDF-UHFFFAOYSA-N 486.447 4.738 0 1 JJAF CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC6CC6)c5)c4n3)cn2)CC1 68267343 CDCVLIZNVCQXRE-UHFFFAOYSA-N 499.644 4.531 0 1 JJAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4Cl)CC3)nc2N1 71329708 JMXCICODDRWOSZ-UHFFFAOYSA-N 482.934 4.620 0 1 JJAF O=C(N[C@H](c1ccncc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1 72318476 SFHYZDSDVCGBFG-VIJSPRBVSA-N 473.592 4.711 0 1 JJAF O=C(Nc1ccccc1C(=O)N[C@H](CCCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1 73223525 MHWJDMSLBDLKCZ-HSZRJFAPSA-N 455.514 4.626 0 1 JJAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCc3ccccc3)c2cc1OC 82125664 XBZIBNICLCBKHM-UHFFFAOYSA-N 469.589 4.581 0 1 JJAF CC(=O)NCCn1c(-c2ccccc2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189535 SYOBKJKMNSAYMW-UHFFFAOYSA-N 469.376 4.591 0 1 JJAF Cn1ccnc1CN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1 84634034 XBEPLNIHFRVFRL-UHFFFAOYSA-N 475.980 4.590 0 1 JJAF CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](CCC(C)C)[C@]3([C@@H]1C(C)(C)CC[C@H]3O)[C@@]2(O)CCC1=CC(=O)OC1 85542382 PVHHISIIMWHPLI-CDOQXMTLSA-N 488.665 4.728 0 1 JJAF biogenic,in-vitro Cn1c(C(=O)N2CCC[C@H](c3nc(-c4ccccc4)no3)C2)cc(Br)c1Br 95589056 UCLBHNVRZXYJDB-ZDUSSCGKSA-N 494.187 4.620 0 1 JJAF COc1c(Br)cc(Br)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 95921307 YDCWHIAOHSUPCM-UHFFFAOYSA-N 495.215 4.654 0 1 JJAF in-vitro NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1 96273141 YPWWJCNJBUUFOQ-UHFFFAOYSA-N 472.597 4.890 0 1 JJAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c(-c2ccccc2)nn1CC(=O)O 103237973 MPJHIEDOYLRDLS-UHFFFAOYSA-N 464.518 4.506 0 1 JJAF O=C([C@H]1CCCN(Cc2ccc(Br)cc2)C1)N1CCN(c2ccccc2Cl)CC1 103296182 UJTOYKMGTYZKOO-IBGZPJMESA-N 476.846 4.663 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 119308870 KOYNICXFSFFIPU-RZUJQTSQSA-N 452.591 4.589 0 1 JJAF in-man CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(C)(F)F)cc1 146065414 ASFBDQCQTHVZEC-OXJNMPFZSA-N 459.537 4.636 0 1 JJAF CN(C)CCCN1C(=O)[C@@H](CCCCCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317057 ITMLYQZWNQXMPI-MHZLTWQESA-N 490.692 4.557 0 1 JJAF CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 201381829 ZUHWYYKWDRXTRE-ZDGQEMPXSA-N 464.650 4.643 0 1 JJAF O[C@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@H]3C[C@H]3c3ccccc32)CC1 253634779 OBNAQKJYNBZASY-NNCUMXIRSA-N 491.635 4.966 0 1 JJAF Cc1ccc(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1 299837654 OYICHVOOWWQYDE-UHFFFAOYSA-N 460.925 4.803 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586924276 OFEBRRYVLQGBKJ-UHFFFAOYSA-N 451.470 4.691 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](c1nc2c(I)cnc(Cl)c2[nH]1)C1CCCC1 587225429 KTVWWZVFXXTKPX-LLVKDONJSA-N 476.746 4.972 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326205 AMLPGOTUEJRQAN-JYFHCDHNSA-N 482.891 4.961 0 1 JJAF COc1cc2ccccc2cc1[C@]1([C@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513828 LHJYZIOKGOJBKA-QABMSTFYSA-N 483.564 4.983 0 1 JJAF Cc1ccc([C@]2(Cc3ccc(S(C)(=O)=O)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587532531 OMRFBJZQLBWHCW-MHZLTWQESA-N 461.583 4.776 0 1 JJAF CCOc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587538795 GIICJINCHWJVJN-XMSQKQJNSA-N 457.276 4.962 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587543270 BLOOCBVDBVXKPA-PXDATVDWSA-N 480.419 4.724 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Oc2cc(-n3cccn3)ncn2)cc1 587584047 YUFRFIFMEPOFQO-RPLLCQBOSA-N 478.464 4.863 0 1 JJAF COc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1c(O)cc(O)cc1O2 587610656 QCAKCKHJGNASIK-SQHAQQRYSA-N 470.433 4.823 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587678402 JYMLCENLFNWXDU-PRWKNARSSA-N 499.174 4.526 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3[nH]nc(I)c3c2)N1 587734647 SFPWOKCEHPXUQK-ZKANADHPSA-N 486.126 4.693 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587765774 DJFBEUDJQVMECV-FYSMJZIKSA-N 475.402 4.849 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CC[C@H]2N(C(=O)OCc2ccccc2)C1 587770821 RGIJKNONJSZOOE-RVGVIZPESA-N 459.359 4.749 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(CC)c(=O)c2ccccc12 587859195 HAQGBEQEZSBQSB-UHFFFAOYSA-N 457.317 4.674 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@H](c1csc(-c3ccccn3)n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962639312 UOIBMPAWTJMHFH-SFTDATJTSA-N 479.558 4.744 0 1 JJAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)NCCc1cccc(-c3ccccc3)c12 962663181 DSMIIGAWJXEQRX-FVVBACEJSA-N 455.554 4.637 0 1 JJAF C[C@@]1(c2cccc(OC(=O)c3ccccc3)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962667489 ODBIJBIYXGERCB-FQLXRVMXSA-N 466.537 4.816 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](C(Cl)(Cl)Cl)N2C(=O)OC(C)(C)C 962720756 VJBSTPHFBIXALS-KBXCAEBGSA-N 452.737 4.888 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](CCc2cc(F)c(F)c(F)c2)(c2cc(F)cc(F)c2)N1 962896272 BETUGUKBMMBBKP-XUZZJYLKSA-N 465.393 4.997 0 1 JJAF CCCC(CCC)[C@]1(CC2OCCO2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925876 RFVRICDYODZJAL-IGKIAQTJSA-N 469.578 4.958 0 1 JJAF COc1cccc2cc3c(nc12)[C@H](c1ccnc(-c2ccc(OC(=O)c4ccco4)cc2)n1)NCC3 963054348 IFMHKNSMBGYANB-SANMLTNESA-N 478.508 4.748 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963135818 FHICWNJZTYUZKD-CEYNDMKZSA-N 495.620 4.719 0 1 JJAF CC(C)(C)OC(=O)N1CCC([C@@]2(C(C)(C)C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963222063 KENKTWVSXXCERH-AJTFRIOCSA-N 467.610 4.722 0 1 JJAF C[C@@]1(c2cccc3sc(N)nc23)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963444995 HEEBTPSQYKIURK-CCLHPLFOSA-N 482.565 4.775 0 1 JJAF CN(C)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1 1772610379 SJKJERDSUJUKME-UHFFFAOYSA-N 464.610 4.819 0 1 JJAF CC(=CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 2356512600 ZEUZPNRYEDEMBZ-USGGLDFPSA-N 490.725 4.809 0 1 JJAF C[C@]1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61898272 IOFPDBAIJLRZND-JOCHJYFZSA-N 482.524 4.649 0 3 JJAF O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCc1ccccc1 2908765 VFTQMIMMSUBQLQ-UHFFFAOYSA-N 455.992 4.568 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055405 RMWPEZPHRBEJOX-JKBKZWBZSA-N 495.776 4.753 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4211204 KPPLLYHNFPVXHJ-JBRSBNLGSA-N 464.949 4.680 0 1 JJAF CCc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1 4793608 DZHVYAXWRNYEFZ-RRPNLBNLSA-N 451.570 4.968 0 1 JJAF Cc1cccc(CCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)c1 4793878 XVIJGQAWUAGBNU-RRPNLBNLSA-N 451.570 4.756 0 1 JJAF CCCCC1=NC(Cl)=C(C(=O)O)[C@H](C)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13731114 FFGOUCLZEVSODP-HNNXBMFYSA-N 464.957 4.862 0 1 JJAF CCc1c(CCNCCCCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC 34276411 OVNIJOMJFIKXOJ-UHFFFAOYSA-N 486.697 4.981 0 1 JJAF COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)N(CC(=O)N[C@@H]1CCc3ccccc31)CC2 38281247 AOHGDIAKNFOWEK-CLJLJLNGSA-N 456.586 4.649 0 1 JJAF CCCCCc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60327134 KNCURUJQFPEJMH-CQSZACIVSA-N 489.535 4.764 0 1 JJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1C(=O)C(=O)c1c[nH]c2ccccc12 64512369 MYXLKJNTRQXLJP-BDYUSTAISA-N 491.547 4.856 0 1 JJAF COc1ccc(CN2C(=O)c3ccccc3[C@@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 66113553 UINYFDYJACQYJK-MHZLTWQESA-N 463.961 4.995 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)CC(C)(C)O3)C2CCCCC2)cc1OC 73164736 GMZBVGKMGZCODF-UHFFFAOYSA-N 459.608 4.941 0 1 JJAF CN1CCN(CCN2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 73199195 KYYXLVUYEYOQIH-DTVRLADWSA-N 472.721 4.504 0 1 JJAF Cc1cccc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82145895 ITDGJVMZBJDKMI-KDURUIRLSA-N 458.562 4.593 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199584 JCCMILWSNFDAND-RFCCZICOSA-N 478.633 4.805 0 1 JJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95687771 DTGLJBVANQBZPE-KYTVRQNUSA-N 494.636 4.547 0 1 JJAF OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 96273990 YFPTVJXNOYMELX-NTAHQPDNSA-N 467.679 4.715 0 1 JJAF COc1ccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2)c(OC)c1 100705583 KNPMIUGPAUETSD-UHFFFAOYSA-N 486.553 4.979 0 1 JJAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 104578654 MHSGJDXAVHLQDN-SCTSWAKVSA-N 456.627 4.647 0 1 JJAF O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1 114611550 HQRNKAQTZUDDEM-UHFFFAOYSA-N 464.418 4.932 0 1 JJAF CC(C)(O)[C@@H]1[C@@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@H]4[C@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]24C)[C@H]13 118937499 TUGGKIJIUJBTCO-BVCMDFGQSA-N 488.709 4.706 0 1 JJAF endogenous,in-man Cc1s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCCN2C)n(CC2CC2)c1C 139251226 XPVMKGJIRDTMFK-LZKPMUQDSA-N 467.557 4.809 0 1 JJAF Cc1nnc(CNC(=O)c2cn(C3CCCC3)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)o1 149807465 PWXOJMZQKNTMGT-UHFFFAOYSA-N 460.456 4.579 0 1 JJAF COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3CCc4cc(Oc5ccccc5)ccc4O3)o2)n1 169336422 HMPSIIGMOBWHPM-QFIPXVFZSA-N 456.454 4.892 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)cc2Cl)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720849 AJOJCKMEUYOPBY-GOTSBHOMSA-N 486.378 4.989 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 195389962 YRWZXEGWPOHWEO-NXCFDTQHSA-N 462.569 4.849 0 1 JJAF COC(=O)CCCC(=O)c1ccc(C(=O)CC/C=C(Br)/C=C\Br)o1 198354480 IMRAOKDFTXXREU-VVDMYENYSA-N 462.134 4.956 0 1 JJAF C[C@@H]1CN(c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1 220194453 KTYPXYDRNKHYHU-GFCCVEGCSA-N 480.493 4.753 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)C4=CC[C@@]23C)O1 255222958 KNESISUQBYQIIU-VWBKDABOSA-N 490.725 4.603 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299887279 YONKAZALLIKYHP-VLGQDORFSA-N 496.966 4.689 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586958042 CHKZBTOBJXKAHP-JGCGQSQUSA-N 481.643 4.680 0 1 JJAF CC(=O)N[C@@H](Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)c1ccc(Br)cc1 586986638 YOHFRRBVOYEAFO-NRFANRHFSA-N 464.367 4.577 0 1 JJAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1C 587328495 JHFOUDQPBDHLKB-URXFXBBRSA-N 473.447 4.799 0 1 JJAF C[C@@]1(CC(=O)NC2C3CC4CC(C3)CC2C4)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331685 FDNWTOKWXUZGBU-XTBXTBSGSA-N 463.549 4.980 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C(=O)c1ccc3c(c1)OCO3)(c1ccc3c(c1)OCO3)CC2=O 587481155 AGBLNIICFUFCIL-MHZLTWQESA-N 474.465 4.546 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587495943 FZVMRTDDHMQBSJ-DEOSSOPVSA-N 471.347 4.711 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c2O1 587551453 FNNICIDORFUQSC-FDDCHVKYSA-N 471.248 4.917 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579912 ARVVAJNTQZXJTA-CXPBYMMXSA-N 481.545 4.529 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588068 RSGTWTDRPJZJJD-QFQXNSOFSA-N 481.464 4.519 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@@H]1CN(C(=O)OCc3ccccc3)C[C@@H]1C2 587594501 MLWJBGGXGWUKOW-KIZNQXBOSA-N 471.509 4.771 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587597278 QNCHUQBWTIYFRC-SQHAQQRYSA-N 478.497 4.912 0 1 JJAF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587613652 OODGGMMSMWPJOA-NBGIEHNGSA-N 460.511 4.757 0 1 JJAF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccc(Cl)cc1 587698285 NQBRYALJVQYPHE-QKVFXAPYSA-N 463.782 4.988 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)ccc12 587829483 XGPBZKARQUXAQG-FNODVLLQSA-N 466.306 4.657 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CNC(=O)c1ccccc1C(F)(F)F 587860699 DGPCZSBZBGGNSG-UHFFFAOYSA-N 471.357 4.667 0 1 JJAF CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCCCC5)nc4)s3)n[nH]c12 653786057 FSHYFKNMIPAWGN-UHFFFAOYSA-N 474.634 4.917 0 1 JJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@H]2c1ccc(Br)cc1N1CCOCC1 962713559 SCQFTUDCORXEQV-SBUREZEXSA-N 477.443 4.878 0 1 JJAF Cc1ccccc1[C@@]1(c2ccc(CN3CCOCC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730352 NJYZNARIFBRJDB-IXCJQBJRSA-N 494.557 4.765 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@]2(C1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963224458 CJFSSOGIMIAGDH-RASJMTDNSA-N 491.563 4.593 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1C 963614595 XLXQZIZLLAUDGJ-RMKBEBRYSA-N 482.964 4.669 0 1 JJAF CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNC(=O)c3ccccc3)c2)cc1 1857579663 HULBLDYQOGLSLK-UHFFFAOYSA-N 459.546 4.752 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](N[C@H](C)c5ccncc5)C4)cc3n2)cc1Cl 1857588537 JEZSFMDABXHLBO-MJGOQNOKSA-N 477.996 4.996 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccccc2F)nc2sccn12 1857607827 DSHIZCUTYIDIQX-UHFFFAOYSA-N 469.538 4.563 0 1 JJAF CCCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2 1857624531 MRFCSJAZCKMBDU-UHFFFAOYSA-N 472.570 4.553 0 1 JJAF CCOc1ccc(OCC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 1857747498 GTBWKPOQACBRJC-DEOSSOPVSA-N 451.611 4.517 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)CC(C)(C)CC(=O)O)C=C3C)[nH]c2c1 2356304923 JMPCLKQHUMXTKI-PWRODBHTSA-N 497.636 4.754 0 1 JJAF CC=C(C)C(=O)OC[C@]1(C)[C@H](O)CC[C@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@@](C)(O)CC[C@H]21 2356427598 GUJSOQPAEGWCPK-DULHKXMNSA-N 498.616 4.626 0 1 JJAF Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 8690975 QJRJALKHFAQFCC-KRWDZBQOSA-N 456.546 4.594 0 3 JJAF O=CNc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 13488004 JPHKDUYQNMPCRA-UNMCSNQZSA-N 453.583 4.531 0 1 JJAF Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(O)cc1F 14945554 LMRZWFITLLJWPB-UHFFFAOYSA-N 462.239 4.669 0 1 JJAF CCCCCCN1CC(=O)N2[C@@H](c3ccc(OCC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955890 IRTRLHPLYPEFAD-LXFBAYGMSA-N 489.616 4.840 0 1 JJAF biogenic COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccc4c(c3)OCO4)c3c2oc2ccccc23)cc1 26283817 OMGOSUSSSZSHGY-UHFFFAOYSA-N 469.449 4.899 0 1 JJAF COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccc(C)cc4n3)cc2)CC1 28711419 NTRYGIZSQHIHMD-UHFFFAOYSA-N 456.590 4.909 0 1 JJAF CC(C)CC(=O)c1c(O)c2c(c(C(=O)CC(C)C)c1O)O[C@@]1(CO)[C@@H](C2)C[C@H]2C[C@@H]1C2(C)C 29123687 TWBVZJUGRUXEGY-DBSBGELUSA-N 458.595 4.904 0 1 JJAF COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5c(F)cccc5[nH]4)CC3)c2n1 45188898 WBKSTZBXVWQAHL-UHFFFAOYSA-N 465.504 4.685 0 1 JJAF CN1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 45321505 IYUHHBVNABVMMR-SFTDATJTSA-N 481.999 4.720 0 1 JJAF COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 72125771 DPUJINFPDFJQHM-UHFFFAOYSA-N 461.493 4.860 0 1 JJAF O=C(c1cccs1)N1C[C@@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1 72136289 KXYYTQSPIIGMJY-BHIFYINESA-N 482.968 4.989 0 1 JJAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82065976 CSHWMNPKXPPXJZ-HDICACEKSA-N 479.581 4.784 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3ccc4[nH]ncc4c3)cc2o1 103248525 DATHGWZCHIMJHT-UHFFFAOYSA-N 476.544 4.803 0 1 JJAF Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)C[C@H]3CCCCN3C5)c(=O)c2)cn1 113109754 FYKBURBGYGNUQC-OAQYLSRUSA-N 454.574 4.522 0 1 JJAF Cc1cccc(C)c1N1C[C@](CO)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1=O 116639319 HKTPOGGGTIMMTF-HXUWFJFHSA-N 474.401 4.695 0 1 JJAF CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC(O)CC1 142458526 SKXDWRDJBCXXBJ-GQCTYLIASA-N 450.362 4.951 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCO)cc2)s1 169695569 RILDIIWENFCDDH-BJKOFHAPSA-N 477.582 4.593 0 1 JJAF COc1cc(F)ccc1-c1nc(Nc2cc(Cl)cc(C[S@](C)(=O)=NC#N)c2)ncc1F 206906147 GFAOBTBGGGZDLI-HKBQPEDESA-N 463.897 4.906 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299879108 KGBGSRVEXCKQAM-GMKZXUHWSA-N 484.593 4.576 0 1 JJAF COc1ccc(-n2c(CCN3C(=O)c4c(Cl)ccc(Cl)c4C3=O)nc3ccccc3c2=O)cc1 473172461 WVNSIWIDCVGICE-UHFFFAOYSA-N 494.334 4.540 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 586929478 VQMKONYZONVDDW-UHFFFAOYSA-N 481.544 4.665 0 1 JJAF O=c1c(-c2nc3c(Cl)nc(Cl)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006749 OCGUBPCJCKUEPN-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3Cc4ccccc4S3)nc1-2 587043110 OKFUEGPKWTWKLL-LJQANCHMSA-N 494.559 4.875 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc2c1 587153765 CJKFNOZOOOEADK-UHFFFAOYSA-N 459.886 4.610 0 1 JJAF Nc1cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)ccc1CC(=O)O 587249881 PCNUQUCPCDFAPA-UHFFFAOYSA-N 452.308 4.781 0 1 JJAF CCN1N=C(Br)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc3c(cc21)OCO3 587494955 AQGUGSRLAWAWCT-HSZRJFAPSA-N 469.335 4.703 0 1 JJAF C[C@]1(c2cc(Br)cc3nc(N)oc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538729 BKOPVALOABLHND-HTAPYJJXSA-N 467.275 4.755 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595171 JMKSYLGQYDBGMP-RBJSKKJNSA-N 474.509 4.697 0 1 JJAF CCOC(=O)CCC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2c(C(=O)O)cccc12 587637504 ASFKFMLWCANPRX-UHFFFAOYSA-N 458.308 4.751 0 1 JJAF CCc1ccccc1OCC(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587666851 GFNIVKXQHFZYQG-UHFFFAOYSA-N 471.557 4.897 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 587707515 UZDMKQWROYXWPH-YBTHPKLGSA-N 488.275 4.659 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)OC=C2OCc2ccccc2F)N1 587731346 ZCOZAPAJEBLUCD-AMXDTQDGSA-N 478.289 4.514 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C\c1cccnc1)Oc1cc(O)ccc12 587777429 HSKYHVJQZQTGQU-GPTGJKJTSA-N 453.311 4.900 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587790937 KIEUPZPTUZCPIF-PRWKNARSSA-N 461.331 4.878 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587808873 RBBBSTVHJUXHNE-XMHCIUCPSA-N 466.347 4.638 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587839821 IRPOPDVVSNZZIF-QRQCRPRQSA-N 477.399 4.733 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 587872379 KPPLTPUOJVARRP-UHFFFAOYSA-N 471.535 4.639 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(C)c3[nH]2)cc1 587953708 PNFATJUWMMDUCG-GOTSBHOMSA-N 472.497 4.696 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962714134 YRDSLFUQYOZGOK-NBGIEHNGSA-N 474.623 4.805 0 1 JJAF COC(=O)c1cc([C@@]2(c3ccc(F)cc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c[nH]1 963178267 JLFUIVXASQDZFW-OPAMFIHVSA-N 496.844 4.503 0 1 JJAF CSc1ccc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(Cl)c1 963234918 RMTNHYABJUOPRU-XUZZJYLKSA-N 470.978 4.708 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nc(C(F)(F)F)cs2)N1C(=O)c1ccccc1 963416234 NVZRUUXAONKGNM-LPHOPBHVSA-N 471.460 4.884 0 1 JJAF Cc1c(O)ccc2c1[C@](c1ccc(CN3CCCC3)cc1)(c1ccc(F)c(Cl)c1)N[C@H](C(=O)O)C2 963510219 PIHYXISCWHKYTE-CUBQBAPOSA-N 494.994 4.980 0 1 JJAF CCOc1cc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1ccccc1 963629236 AXUZWBTZTSJKNP-WRHNGFHOSA-N 476.573 4.744 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccco1)C3 1772581021 BYMOCTXVDLOZTI-GOSISDBHSA-N 471.582 4.908 0 1 JJAF CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n([C@@H]6CCOC6)c5c4)n3)ccc2C1 1857755584 HGWUNKFSUJLASO-GOSISDBHSA-N 491.546 4.558 0 1 JJAF CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cccc(C)c3)CC4)ccc21 1911572476 RMFJUTIHAXIHLR-VWLOTQADSA-N 482.584 4.873 0 1 JJAF C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)c4nc(CS(=O)(=O)Cc5ccc(F)cc5)sc4C[C@@]3(C)CC[C@H]12 2356308581 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Cc1ccc(N2CCN(CC[C@@H]3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)nc1 26474456 QWHSBYINCXCKII-XMMPIXPASA-N 468.601 4.999 0 1 JJAF S=c1[nH]c2cccc(OCCN3CCN(c4cccc5[nH]c(-c6ccccc6)nc45)CC3)c2[nH]1 40835591 MRENNVBAIZWPKU-UHFFFAOYSA-N 470.602 4.970 0 1 JJAF C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1 40950587 JVRUXONLQGYKBC-ZDUSSCGKSA-N 495.350 4.649 0 1 JJAF Cc1nnc2c(NC(=O)NC3CCCC3)cc3ccc(-c4cccc(CN5CCN(C)CC5)c4)cc3n12 45302622 AUFDQEMWMDAHPT-UHFFFAOYSA-N 497.647 4.669 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(=O)O)cc3)n2)C2CCCC2)cc1 66252591 HXZARSWUGDEICB-UHFFFAOYSA-N 472.588 4.650 0 1 JJAF CC[C@@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(C)CCc2ccc(OC)c(OC)c2)n1 82067303 DXEDQFCKNOUJHK-QGZVFWFLSA-N 467.570 4.579 0 1 JJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccoc2)n3CCCCOC(=O)C(F)(F)F)cc1 82179218 OBTNZNRPZQUJRJ-UHFFFAOYSA-N 473.455 4.893 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82200341 YCYVTRGFCDXMBU-DNQXCXABSA-N 493.579 4.548 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C[C@H](O)CSc1ccccc1F)CC2 84671938 KOAQVQBUZGCBRH-RXFWQSSRSA-N 453.579 4.944 0 1 JJAF CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c3ccccc3nc-2c1O)C(=O)C(F)(F)F 100729449 WCZJFJWJKABMHI-OAQYLSRUSA-N 469.463 4.786 0 1 JJAF CO[C@@]12CCC(=O)C[C@]13CCN(CC1CC1)[C@@H]2Cc1cccc(OC(=O)/C=C/c2ccccc2)c13 100872325 UCEYZOMMMQJYCR-YOCLMDPCSA-N 471.597 4.722 0 1 JJAF O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 103193438 QUHZMAKNTYKYTF-UHFFFAOYSA-N 494.382 4.936 0 1 JJAF Cc1cc2c(c(Oc3cccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O 103236913 SUGAFSCTMRIQEW-UHFFFAOYSA-N 499.976 4.665 0 1 JJAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)c(F)cc3F)c(Cl)cn2)CC1 115456078 XZZAVRWLEDOHCH-GASCZTMLSA-N 451.949 4.596 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H]1OCCc3ccccc31)CC2 144230759 HARHYTWTAWLZHK-HHHXNRCGSA-N 489.543 4.717 0 1 JJAF Cc1ccc2nc(C)c3nnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1 145714586 LCIONKYVFWJFMY-UHFFFAOYSA-N 451.836 4.915 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)cs1 169695989 CFQMAXKBAWBIDJ-CLJLJLNGSA-N 491.609 4.983 0 1 JJAF CN1CCC[C@@H](c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)C1 201623221 FXJCFXZKBMRUPE-OAQYLSRUSA-N 497.565 4.861 0 1 JJAF CC(C)(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc32)CC1 203426582 DWWLWAOXKSFXMF-UHFFFAOYSA-N 455.580 4.679 0 1 JJAF Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1 218687943 SWAZPZDRQOTKRL-UHFFFAOYSA-N 499.310 4.764 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)C[C@@H]2CCCC[C@H]21 586959437 KSPZAHYBJWSWBM-MAZHCROVSA-N 451.379 4.959 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4cc(F)c(-n5cccn5)cc4[nH]3)cc2cc1Br 586998618 MJIDUDHXQBZOCA-UHFFFAOYSA-N 469.270 4.822 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4nc5ccc(OC)cc5s4)nc3c2)cc1 587033961 AIOAJGCUKPMCJR-UHFFFAOYSA-N 466.544 4.658 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc(F)cc1 587169742 JCCVGBLSRHQGQJ-GOSISDBHSA-N 467.419 4.928 0 1 JJAF O=C(O)c1ccc([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587348899 SMTZTCHVPCOLIZ-SHQCIBLASA-N 455.441 4.927 0 1 JJAF COc1ccc(OC)c([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587349467 INBQPVLADKBUDU-AHWVRZQESA-N 466.461 4.668 0 1 JJAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355005 CEBOTWWYELMAMY-BDYUSTAISA-N 478.472 4.812 0 1 JJAF O=C(O)/C=C/C1=COc2ccc(Cl)cc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587552479 RTQQVUUBZDOSSZ-NYYZCNNJSA-N 462.841 4.820 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579930 ARVVAJNTQZXJTA-WNEZSIOCSA-N 481.545 4.529 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccccc2Br)N1 587680700 VELCYWAGZBWNRJ-WLRWDXFRSA-N 471.164 4.993 0 1 JJAF COc1cccc(I)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587740145 WSHIHWBYWMFOMI-XLFHBGCDSA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(I)ccc2N)N1 587740974 ZSJSEPZBTSFEPC-VVVCHXIZSA-N 475.143 4.573 0 1 JJAF COCOc1ccc([C@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587772997 GYNUYHIPXZFPOR-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(O[C@H](C)C(=O)O)cc2)N1 587795005 PXMGXKLZIPWRKR-SOHPYSCWSA-N 450.348 4.822 0 1 JJAF CCCOc1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587797620 WKUNDYMLRDMPGS-LFVRLGFBSA-N 478.358 4.553 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587829391 WMFHGRDCZFIZLE-AOSWFRPUSA-N 454.380 4.522 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nccn2C)(c2ccc(O)cc2)N1 587845614 NXKIOWRLDPQSME-YEJXKQKISA-N 462.388 4.597 0 1 JJAF Oc1cc(-c2c(Cl)cccc2Cl)c(O)n1-c1nn(-c2ncccn2)cc1Br 587942147 ZIDVITFGIGSABQ-UHFFFAOYSA-N 467.110 4.601 0 1 JJAF O=C(Cn1cccc(NCCCc2ccccc2)c1=O)NCCc1ccc(Cl)c(Cl)c1 653710280 MGNHSJBIYTXENG-UHFFFAOYSA-N 458.389 4.559 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2n[nH]c3cccc(Br)c23)N1 963188766 WNGKFYHHPSUSQB-NHYWBVRUSA-N 474.664 4.686 0 1 JJAF COc1ccc(C2=COc3cc(OC)c(Cl)cc3[C@@]23N[C@H](C(=O)O)Cc2cc(C)c(O)cc23)cc1 963505689 CQYFGTDUYZFVSW-WXVAWEFUSA-N 493.943 4.647 0 1 JJAF CCCCc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963528008 ROZXMXPONCWDLE-WNJJXGMVSA-N 473.569 4.859 0 1 JJAF CCCCc1ncc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)[nH]1 963775047 IAZNOQXMADQHKJ-AREMUKBSSA-N 486.572 4.608 0 1 JJAF CC[C@H](C)n1cc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cn1 963780377 YWAYNFJBAKMKGS-GKVSMKOHSA-N 486.572 4.710 0 1 JJAF Cc1nc(-n2nnc3c2CC[C@H](C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)ncc1F 1772589131 CGEIUUNQVXPGAL-ONGXEEELSA-N 453.827 4.726 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N3CCCC3)c12 1772601138 JVYDZNKOSHLLFL-MRXNPFEDSA-N 485.585 4.570 0 1 JJAF COc1cc(N(Cc2ccc(C(F)(F)F)cc2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772624644 ZMKOVURELYACKT-SJORKVTESA-N 466.431 4.568 0 1 JJAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4=CCOCC4)ccc3s1)CCNC2 1857619878 XKQQSTGTDBUKTK-UHFFFAOYSA-N 482.675 4.801 0 1 JJAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)N1CCCC1)c1sc(=O)n(C)c1-2 1911579093 KDYSOBUQJFIQAB-HXUWFJFHSA-N 482.005 4.680 0 1 JJAF CN1[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@H]([C@H](O)c3ccccc3)[C@H]1C[C@@H]2OC(=O)c1ccccc1 2356525452 PIIYQZUBXQHXDG-NPPDEMKDSA-N 497.591 4.663 0 1 JJAF CC(=O)O[C@@H]1C=C[C@H](C)C[C@H](C)CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321 2356696996 DCDYEIICKCUNNP-YFNXERPBSA-N 477.645 4.625 0 1 JJAF CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1CCC1=CCCCC1 95568978 UZRSSSDOOHORDW-QHCPKHFHSA-N 469.670 4.851 0 3 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC1(CCCCC1)O2 789592 BTONOWOGWICFLU-JYFHCDHNSA-N 496.623 4.944 0 1 JJAF CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 2489250 GCOPJJGGMSNBJG-JOCHJYFZSA-N 473.683 4.682 0 1 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)ccc1OC 4081552 XXOWNMHDZQZUAJ-UPVQGACJSA-N 468.937 4.791 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4208073 PBSZXTDEGHGTEO-LLZJGCNPSA-N 478.976 4.550 0 1 JJAF O=C(N[C@@H]1CCC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 13493786 QCNMZMFIHBGADO-YHJBDTKVSA-N 468.686 4.834 0 1 JJAF CC(C)Cc1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1 13557092 ABTGWOBJCGQBFC-UHFFFAOYSA-N 482.387 4.679 0 1 JJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCSC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C 13762190 YCUIIUHJFRTCKU-JJLPOIBOSA-N 461.712 4.580 0 1 JJAF N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3cc4ccccc4s3)c2=O)cc1 25426966 BEAPJFKQYVXWBI-NQIIRXRSSA-N 451.551 4.861 0 1 JJAF biogenic O=C(O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 27215103 OWFHOMPMUMRMKV-JHXAUMMHSA-N 481.420 4.679 0 1 JJAF COc1cc2c(cc1OC)[C@@](CCCN1CCN(c3ccccn3)CC1)(c1ccc(F)cc1)OCC2 27891799 JWQQVNKOZLYQGV-GDLZYMKVSA-N 491.607 4.657 0 1 JJAF COc1ccc([C@H](O)CN[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 28132005 HKMINAQPDPJDOG-PQHLKRTFSA-N 464.565 4.876 0 1 JJAF CC(C)C[C@@H](N)C(=O)N1C[C@H](C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 28238266 VEUPHLKEORACBD-NZJKTDFXSA-N 480.612 4.739 0 1 JJAF Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1 28708259 HVVGLHPJPUUJHI-UHFFFAOYSA-N 478.508 4.622 0 1 JJAF C[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@@H](C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1 29045611 VAJPOKTVLOMVIM-HZPDHXFCSA-N 455.546 4.686 0 1 JJAF Cc1ccc(N2CCCC2)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 59288560 UESUROMVBLYVBU-UHFFFAOYSA-N 465.903 4.756 0 1 JJAF CC(C)(C)OC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1 66263915 OMZNSYYTKUECFZ-UHFFFAOYSA-N 483.653 4.768 0 1 JJAF CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21 72113693 NYJIUFYVDCEUIV-KRWDZBQOSA-N 484.911 4.635 0 1 JJAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CC(C)C)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143659 DRKSLZUSOQTKFZ-MOPGFXCFSA-N 484.641 4.912 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccc(OC)c(OC)c1)CC1(CCCCC1)O2 82181885 HOMGRKXXLQSLAM-DEOSSOPVSA-N 496.648 4.829 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82207609 BBYMYSSBAFIKGO-POTDNYQPSA-N 470.654 4.554 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82214152 FXVVAWOZPKGQES-KODDBLENSA-N 478.633 4.934 0 1 JJAF O=C([C@H]1CCCN1C(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1 95593020 JOPFRRSPOCYUSX-HXUWFJFHSA-N 470.545 4.673 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccc2F)O3)cc1 95729170 BGBNYPAXZACODN-ISCCLHIJSA-N 491.607 4.548 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873347 GPFODQBHIQYTPG-NSVAZKTRSA-N 471.601 4.819 0 1 JJAF COc1ccc(C2=NN(C(=S)NC(=O)c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)c(OC)c1 103211423 GKYWBTUYGYHYRB-OAQYLSRUSA-N 479.989 4.876 0 1 JJAF Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 115623147 YQPGFLPJTQOFPO-UHFFFAOYSA-N 493.372 4.768 0 1 JJAF Cc1cc(CNC(=O)c2cccc(Nc3nc4cc(-c5nnn[nH]5)ccc4c4sccc34)c2)no1 167786533 ZDRCSHVWMAIUNM-UHFFFAOYSA-N 482.529 4.600 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169364036 JMSYYBRCYQJNNU-WHVLTNMVSA-N 497.599 4.765 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(F)(F)F)c3)nc2c1 587114693 XJJHKOOHFRWBQK-AWEZNQCLSA-N 456.262 4.763 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cn(C)cc5C(F)(F)F)[nH]c4c3)cc2)CC1 587115346 KMYFOQZNYCMQAO-UHFFFAOYSA-N 496.537 4.587 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(F)c(Br)c2[nH]1)c1ccc(F)cc1 587169595 CZPSHONCVWONHV-SFHVURJKSA-N 478.318 4.672 0 1 JJAF CCCCOc1cc2nc(-c3nccnc3I)[nH]c2cc1Br 587186713 PTWANZLUFABRAZ-UHFFFAOYSA-N 473.112 4.566 0 1 JJAF O=C1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(Br)cc2O1 587320829 BKIFJJWWZZCMDM-FYYLOGMGSA-N 469.262 4.857 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2ccccc2Br)[C@H]1c1ccc(F)cc1 587324429 YWIYPPVJHZWEHV-UGKGYDQZSA-N 457.251 4.633 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccc(OC)c(Cl)c1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587423802 WDBCPJLBAFTTQZ-AVRWGWEMSA-N 450.874 4.747 0 1 JJAF Cc1cc(C)cc(OCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 587563854 BDILKHOTJANBRH-UHFFFAOYSA-N 494.534 4.682 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ccc(S(C)(=O)=O)cc3Cl)c(=O)c3ccccc23)c(O)c1 587668075 YSHXKEAXDVMYAD-UHFFFAOYSA-N 498.004 4.661 0 1 JJAF CCOc1ccc(-c2nn(-c3nnc(C(F)(F)F)s3)c(=O)c3ccccc23)cc1OCC 587669574 UJEJCXKSLNZKGN-UHFFFAOYSA-N 462.453 4.720 0 1 JJAF CCOc1ccc(-c2nn(C(=S)Nc3ccc(OC)nc3)c(=O)c3ccccc23)cc1OCC 587671531 TUAXPFASCVPDKG-UHFFFAOYSA-N 476.558 4.510 0 1 JJAF CCOc1ccc(-c2nn(-c3ncnc4ccc(F)cc34)c(=O)c3ccccc23)cc1OCC 587672662 XUGUSQRTVSGBQF-UHFFFAOYSA-N 456.477 4.932 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OC(C)=O 587679425 QRXRIAUXDAPYTI-LZVRBXCZSA-N 487.163 4.908 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1Br 587681158 WSJKWTPFENPIJV-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CC(=O)O)cc12 587832121 YUKJSBQPPVYDHE-SHZVTRLKSA-N 480.333 4.586 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSCC(=O)O)(c2ccc(Cl)cc2)N1 587843424 HZTTZEPTKRMVIR-WLRWDXFRSA-N 458.780 4.837 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(S(C)(=O)=O)cc2)N1 587848279 HWDWIFJHHXAAEV-IQMFZBJNSA-N 474.395 4.818 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(CC)cc1Br 587855537 JGSXSFCEPDANSE-UHFFFAOYSA-N 458.143 4.923 0 1 JJAF CC(C)(C)c1ccc(C(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1 621486000 YDHIMSWMMCAHOS-UHFFFAOYSA-N 483.572 4.735 0 1 JJAF CCn1cncc1[C@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962474455 KRKYIPJFDSHFNE-XNMGPUDCSA-N 494.551 4.648 0 1 JJAF CC1(C)CN(c2cccc([C@@]3(C)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)c2)C1=O 962952712 IKUIUUJJZAIXKX-XMMPIXPASA-N 458.524 4.993 0 1 JJAF Cc1ccc([C@@]2(CC(C)(C)C(=O)O)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1C 963149925 RRRVHGHXNYEMCB-BVZFJXPGSA-N 488.606 4.751 0 1 JJAF COc1ccccc1C1([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)CCOCC1 963202421 ZJXBVRGVJSOOSR-UYAOXDASSA-N 469.887 4.756 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cccc(Br)c2)noc1C 1772572211 RJHIEGFHLJUYSA-UHFFFAOYSA-N 489.366 4.774 0 1 JJAF CC[C@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12)C(=O)OC 1772576296 GTPKBVLOOPMETN-SFHVURJKSA-N 460.531 4.510 0 1 JJAF Cn1c(C(=O)NC2(c3ccc([C@@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 1857610191 YBVGWRRPMBSVHG-HSZRJFAPSA-N 482.367 4.617 0 1 JJAF CCCSc1nc(NNC(=S)Nc2ccccc2Cl)c2nnn(Cc3ccccc3)c2n1 1857635218 DDCSDFPELYMCBZ-UHFFFAOYSA-N 485.042 4.739 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]54)[C@@H]3CC(=O)[C@@]2(O)C1 2356447391 QQQWWULPCZSUFF-CXXJOTSCSA-N 488.665 4.659 0 1 JJAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 2356759342 GYCZCCHABRSISQ-VXNXHJTFSA-N 450.627 4.639 0 1 JJAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(C(C)(C)C)cc3)N(C(=O)c3ccco3)C2)c1 785102 FZRVAPONYCLZAW-DQEYMECFSA-N 490.600 4.702 0 1 JJAF Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1 8636133 PNAAPXMXLBETCX-NVXWUHKLSA-N 478.437 4.704 0 1 JJAF biogenic COc1ccc([C@@H]2Cc3cc(SC(C)(C)C)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450875 WAKMKQKKUYRNAA-UKILVPOCSA-N 484.662 4.752 0 1 JJAF CCCCC1=NC(Cl)=C(C(=O)O)[C@@H](C)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13731111 FFGOUCLZEVSODP-OAHLLOKOSA-N 464.957 4.862 0 1 JJAF N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 25967386 VTUWWZYFAXSACB-NOZRDPDXSA-N 496.438 4.760 0 1 JJAF CCCC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 27758175 AYIVASLXUMMTNH-XZOQPEGZSA-N 477.026 4.802 0 1 JJAF O=c1n(-c2ccc(Oc3ccccc3)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1 28524962 KJCQYSICJWKIHX-UHFFFAOYSA-N 465.557 4.866 0 1 JJAF O=C(O)[C@H](C1CCN(C(=O)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 28824852 VWHKPQQFRANUSF-VWLOTQADSA-N 460.578 4.745 0 1 JJAF O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] 28827439 FOQOVCMPHXNQQC-UHFFFAOYSA-N 452.310 4.528 0 1 JJAF CCOC(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869432 PIFJHAXQZFBLCQ-QFIPXVFZSA-N 482.477 4.958 0 1 JJAF CCCCCN1CCC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 45231135 RWFCGHLDAASRLC-OAQYLSRUSA-N 497.583 4.891 0 1 JJAF O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1 58592015 LRTVAHMMILMPNA-IBGZPJMESA-N 495.414 4.797 0 1 JJAF CCCC[C@H](CC)CNc1nc(N2CCN(C(=O)OCC)CC2)nc2cc(OC)c(OC)cc12 82128497 QNNFSQATTHZAEI-SFHVURJKSA-N 473.618 4.554 0 1 JJAF COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NCCC(C)C)c2cc1OC 82130386 WXUADIMSVMFTLR-UHFFFAOYSA-N 454.571 4.777 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CC[C@@H]2CCCN2C)cc1 82180119 ILWUCYVDUNYNOT-QFIPXVFZSA-N 456.594 4.907 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)Cc1ccccc1OCc1ccccc1 82199046 ARISMNHMKGGXSM-LOSJGSFVSA-N 466.622 4.511 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)Nc3ccccc3)cc2o1 84652468 XNBSXZPUCHTGOH-UHFFFAOYSA-N 494.559 4.904 0 1 JJAF CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1 95578206 SCGQWPKEVZPZBW-HSZRJFAPSA-N 497.603 4.635 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cc(O)ccc3F)CC2)C1 96285141 BNNOXUHHLZHEKE-UHFFFAOYSA-N 481.446 4.590 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 98085061 AHXNJIGEQAEXKZ-SFHVURJKSA-N 494.564 4.870 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCN1CCCC[C@@H]21 113109363 OWOBLIBIKAKYHK-DEOSSOPVSA-N 458.537 4.525 0 1 JJAF Cc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cc(F)n1 115830602 ACLRHOGMULWJLC-UHFFFAOYSA-N 483.503 4.706 0 1 JJAF COc1cc(N2C[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)ccc1Cl 116456562 ASKSMEBJVOBSEY-CYBMUJFWSA-N 480.792 4.922 0 1 JJAF C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1 137930153 NVQBQWBWTJVBDD-ARJAWSKDSA-N 462.550 4.558 0 1 JJAF Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C)c1 138649933 LREULHCSPAWXMB-IBGZPJMESA-N 467.566 4.836 0 1 JJAF COC(=O)[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@H]1C 145579641 ZJDWHKJGZQEXAU-CZAAIQMYSA-N 478.570 4.883 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COC(C)(C)C2)c1ccc(C(F)(F)F)nc1 146076653 DIIXMEDUZJIOBZ-MAUKXSAKSA-N 492.542 4.716 0 1 JJAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)Cc1coc2ccccc12 147382283 SKQLSGRBAAYGGO-MUUNZHRXSA-N 488.540 4.606 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 169305469 XSTJLSPVZKHUSW-UHFFFAOYSA-N 468.535 4.706 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6cc(F)ccc6n5)C4)cc23)ccn1 200846798 IWKTZWHPKLAQNY-DWACAAAGSA-N 498.562 4.526 0 1 JJAF CC(C)(Nc1cccc(C(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1 202048205 XNZWKYGHHJMMSZ-UHFFFAOYSA-N 463.441 4.719 0 1 JJAF CC[C@H](C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 253637664 IZLUVSQTZJGTNY-LYTDAEFKSA-N 452.639 4.861 0 1 JJAF O=C(CN1CCC(O)CC1)O[C@@H]1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299806655 HGRFZFDCIBEZJL-WUWGLDPXSA-N 488.672 4.571 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299878092 IJJPNEYMLCIIJH-CJKFBJNLSA-N 466.666 4.999 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)C1 299881530 ODQKFXWYUCWHEG-NQSCKRDGSA-N 487.959 4.697 0 1 JJAF COc1cc(Br)c2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323836 MUCLQSHMJNMRNW-XXBNENTESA-N 484.277 4.509 0 1 JJAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340246 VKCUJZQSQAJLKF-PWUYWRBVSA-N 495.462 4.659 0 1 JJAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344944 OGWCUAXZHNWGCH-PYFPJNKXSA-N 482.552 4.715 0 1 JJAF COC(=O)c1cccc(OCCOc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)c1 587440649 HKYMTRWYVHCQLC-QDPGVEIFSA-N 474.509 4.602 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(Br)c1OCC(=O)OCC)CC2=O 587455588 DLNALDRDPZIESL-LJQANCHMSA-N 463.324 4.756 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(c2ccc(O)cc2)=COc2cc(O)c(OC)c(O)c21 587486657 MFGWIEWWECBBDO-MHZLTWQESA-N 476.481 4.764 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)nc(N2CCCC2)nc1Cl 587550453 AZLVXSPVUZSWRF-KXBFYZLASA-N 458.301 4.792 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Cl)ccc3OC)c(=O)c3ccccc23)c(O)c1 587665241 JSURPKBUXXOHAI-UHFFFAOYSA-N 477.948 4.966 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc4c(c3)CCC4)c(=O)c3ccccc23)c(O)c1 587667832 URTZWQSXNXSKOQ-UHFFFAOYSA-N 483.568 4.823 0 1 JJAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)N[C@H](C)Cc2cc(Br)c(F)cc21 587836869 YFKHQRPYGRUGST-LMIFWLCCSA-N 462.359 4.585 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccc(CNC(=O)OC(C)(C)C)cc1OC)N(C)[C@H](C)C2 962629842 QCNGVYXWXNYIJU-VOIUYBSRSA-N 456.583 4.703 0 1 JJAF COCC[C@@]1(Cc2cccc(F)c2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962637272 RDPDIOFTEAFCRO-WNCULLNHSA-N 485.552 4.749 0 1 JJAF CC(=O)Oc1ccccc1[C@]1(c2cccc(C)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962717930 XWKPFIRMOUFULX-RDGATRHJSA-N 487.449 4.969 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962959040 QAXLCUUAQWYJBL-VWLOTQADSA-N 490.566 4.868 0 1 JJAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1C(=O)O 963469839 KREFRWZPDAYSQN-DHLKQENFSA-N 484.508 4.506 0 1 JJAF O=C(Nc1cccnc1)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1 1772655474 DBRVEHQLZZEVFX-MXVIHJGJSA-N 464.639 4.584 0 1 JJAF CN(CCNC(=O)C=Cc1ccc2ccccc2n1)CCNc1ccnc2cc(Cl)ccc12 1857656994 OKMDWVSLBCLFHT-UHFFFAOYSA-N 459.981 4.610 0 1 JJAF CCN(CCN(C)C)C(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857751703 DWCPVLOAUZLVQO-GCVULNGISA-N 468.638 4.937 0 1 JJAF O=C(Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1)Nc1cccc2cccnc12 1857756581 SPMIKGCHZCQEPD-NGYBGAFCSA-N 458.539 4.782 0 1 JJAF CCCN(C(=O)Nc1cccc(F)c1)[C@@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857764081 COOUKIYOLCRYFH-HXUWFJFHSA-N 482.581 4.816 0 1 JJAF CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3C)CC4)ccc21 1911574664 NYKNSRBBEATDBM-VWLOTQADSA-N 482.584 4.873 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@@H]1[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@]3(O)C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356785314 AAWASSXWFHORLP-OFVYDKJGSA-N 492.741 4.588 0 1 JJAF Cc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 61923102 YRWZXEGWPOHWEO-ZNZIZOMTSA-N 462.569 4.849 0 3 JJAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4207723 OJVHYZCFHJEBGU-RSXGOPAZSA-N 475.976 4.714 0 1 JJAF Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c13)NC2=O 13450232 OEWXUBUZOIUDPK-UHFFFAOYSA-N 457.555 4.765 0 1 JJAF O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ncn(CCN3CCCC3)c2c1 13609988 OIHIPFVSKDTZPW-UHFFFAOYSA-N 454.574 4.892 0 1 JJAF Cc1cc(NCCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 13671985 IRTFNVYFUVVXDO-UHFFFAOYSA-N 476.499 4.823 0 1 JJAF O=C(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 23360890 PLTVEFQGFXRXRM-UHFFFAOYSA-N 450.529 4.571 0 1 JJAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(C(=O)c4ccccc4)CC3)cc21 28240799 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485.491 4.941 0 1 JJAF O=C(N[C@@H]1COCC[C@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F 72318445 JXHKGXLQMUCFQA-IAGOWNOFSA-N 450.423 4.585 0 1 JJAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144465 DAUJXHDEINIZAC-OALUTQOASA-N 490.604 4.900 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82210376 HEECITHVNUIWPS-UKILVPOCSA-N 479.621 4.970 0 1 JJAF CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O 95665560 WVGHNJTUIYENCS-JOCHJYFZSA-N 493.007 4.731 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 98085060 AHXNJIGEQAEXKZ-GOSISDBHSA-N 494.564 4.870 0 1 JJAF N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1 101029438 DXHIHLHABLPFQM-UHFFFAOYSA-O 462.577 4.625 0 1 JJAF C[C@@H](O)COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1 141499183 WUGRYZHMXHGXEJ-BXPGOIPJSA-N 486.556 4.546 0 1 JJAF O=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21 169322328 LFHRZNSXQMBPEO-HNNXBMFYSA-N 454.571 4.648 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 169367033 FMDTZGRGHLMLSW-RJJVWVDVSA-N 494.510 4.658 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3cccnc3OC(C)C)cc2)o1 169696329 YGLUIKASCANTOX-PKTZIBPZSA-N 460.530 4.936 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@H]3CC(F)(F)CCN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 206346667 PUGZVOIAQZWBIK-LJQANCHMSA-N 482.449 4.809 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)NCCCCC(F)(F)F)co2)[C@H]2CC[C@H]1O2 253684008 FMDTZGRGHLMLSW-RYTRXMBJSA-N 494.510 4.658 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299874283 BCVILJFBDNPAFF-ATANYPMXSA-N 480.348 4.517 0 1 JJAF COc1ccc(CCN=c2c(OC)ccc3cc4n(cc2-3)CCc2cc3c(cc2-4)OCO3)cc1OC 377841269 NTEAWPVEFUUGMH-UHFFFAOYSA-N 484.552 4.714 0 1 JJAF COc1cc([C@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)C=C[C@](C)(CCC=C(C)C)O4)ccc1O 473130417 KQYSCOBBQXGSPJ-NXCFDTQHSA-N 452.503 4.694 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(N)c(N)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056231 ODZOCHDMDNDRIB-IBGZPJMESA-N 458.349 4.599 0 1 JJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587074141 QUGYMSXJCUEXKC-UHFFFAOYSA-N 467.978 4.880 0 1 JJAF COc1c2c(c([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c3c1OCO3)CCN(C)C2 587342877 HQBOIRDDLMUKOI-SKCUWOTOSA-N 491.515 4.531 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H](C1)N3Cc1ccccc1)O2 587398042 DMQBHDVRUNQGMJ-XKSFVOKXSA-N 477.605 4.565 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1cc(Br)ccc1OC)CC2=O 587456997 DEUKCEQLYMWYSD-QFIPXVFZSA-N 463.324 4.841 0 1 JJAF COCOc1ccc([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588609 UETLQJLXBFEJJF-SHQCIBLASA-N 455.466 4.675 0 1 JJAF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3c(C)cc(Cl)cc23)c1C(=O)OCC 587624841 VETJUHCIAFEVQJ-UHFFFAOYSA-N 470.888 4.870 0 1 JJAF COC(=O)c1cc2nc(Cl)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2n1C 587703796 HKLOUAODYGNGDJ-LZVRBXCZSA-N 466.738 4.539 0 1 JJAF COc1ccc(I)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587738231 LPRCBVGIGYUBQM-XYZCENFISA-N 476.127 4.825 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)ccc2I)N1 587740552 YHHDMVGJXAHXED-ZKANADHPSA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587767924 SDBAVUMPDKTCSX-NPMXOYFQSA-N 461.375 4.603 0 1 JJAF O=C1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N1CCCN1CCCCC1 653742618 AMAVIRIRUUGUKX-UHFFFAOYSA-N 496.409 4.737 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(Cl)cc2F)(c2ccccc2CN2CC=CC2)N1 962906556 YNYOAMJIVWMDCU-RPLLCQBOSA-N 480.942 4.881 0 1 JJAF CC(C)(C)OC(=O)NCc1ccc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962909350 WWFPSYXYASPZKB-ABYGYWHVSA-N 490.575 4.936 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC(=O)C[C@@H](c3ccc(Cl)cc3)[C@@H]2n2cncn2)N1 962965216 ZINGOZZDERFELP-WEFYCIJJSA-N 459.981 4.920 0 1 JJAF COc1cccc2cc3c(nc12)[C@H]([C@@H]1[C@@H](NC(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2)NCC3 963051311 YJKLWCNVWOGIFD-SDIIZVJKSA-N 455.558 4.547 0 1 JJAF CC(C)(C)OC(=O)NCCCC[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184365 OVUZRSLSRUDOST-UZLBHIALSA-N 464.912 4.868 0 1 JJAF CC/C(C)=C(\N)C[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795475 GSBDTKMQNRYLMF-GHUKWSICSA-N 475.589 4.701 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1cccs1)CC3 1772579614 LNGCJQYAMRRNQJ-SFHVURJKSA-N 458.612 4.763 0 1 JJAF COc1cn([C@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C1CC1 1772601912 KCVUSOULLFFMAD-CQSZACIVSA-N 466.921 4.953 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 1772612012 HYYWKUVRUPYEHD-KRWDZBQOSA-N 475.630 4.515 0 1 JJAF CC(=O)c1cc(N)ccc1Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O 1857545390 KTGLTRWOUIUYOQ-NSIKDUERSA-N 481.299 4.537 0 1 JJAF O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1 1857615772 WGIBPDIKGXNPIG-UHFFFAOYSA-N 464.544 4.522 0 1 JJAF CC(C)[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356441390 PHWJUBKSCJRPDC-JJVFRFKHSA-N 464.687 4.721 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@@]21C 2356491493 KGQKLKXNOJYTEQ-GYPJDVINSA-N 456.579 4.949 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)O[C@@]1(C)CC[C@H]2[C@H]2[C@@H]1c1c(c3ccccc3n(C)c1=O)OC2(C)C 2356755586 YANWZWBOLGJFJO-KBJHIOAOSA-N 482.580 4.990 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C 2356800749 REKYPXVTLUHSRC-PLUHPHLNSA-N 474.726 4.937 0 1 JJAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 773511 JEVJGQVIFRRODO-JOCHJYFZSA-N 460.505 4.880 0 1 JJAF CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)NCc3ccccc3)ccc1O2 777791 XBINJWVHDNPDIG-MHZLTWQESA-N 483.612 4.611 0 1 JJAF CCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 3799548 SHYABCPNNDLAJJ-RTWAWAEBSA-N 478.998 4.632 0 1 JJAF CC(c1ccccc1)(c1ccccc1)[S@](=O)CCc1c(CO)oc2c(OCC(=O)O)cccc12 13671569 DXCPCVCLYSNPIY-UMSFTDKQSA-N 478.566 4.643 0 1 JJAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@@H](N1CCCCC1)C2 28369294 JPADCKOBPNVCGJ-NRFANRHFSA-N 471.536 4.573 0 1 JJAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCCN(C)C)c(C(F)(F)F)c1)CC2 45194684 JQUVFRIGFRAJED-UHFFFAOYSA-N 476.421 4.963 0 1 JJAF CCCc1c(-c2nc(CC)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12 64548448 AXXYDSCRIWTNFD-UHFFFAOYSA-N 489.576 4.580 0 1 JJAF Fc1cccc(CCNc2ncnc3c2nc(CCc2ccccc2)n3CCN2CCCCC2)c1 82179652 URHLANOBRXATET-UHFFFAOYSA-N 472.612 4.891 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199083 YSGPOXBCPNBCAV-KKZIKREHSA-N 482.596 4.901 0 1 JJAF COc1cc2c(cc1OC)[C@@H](COc1ccc(O)cc1)N(C(=O)c1cccc(Cl)c1)CC2 96906934 VJPJMDADCZXRQI-JOCHJYFZSA-N 453.922 4.881 0 1 JJAF COc1ccccc1-c1nn(C)c2nc(OCC(=O)N[C@@H](C)c3ccccc3)cc(C(F)(F)F)c12 117513470 YGHKHDMXKRGCQA-HNNXBMFYSA-N 484.478 4.919 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC3CCCC3)cc2)no1 169696425 BLQPRQHUJGJTLV-RPWUZVMVSA-N 487.556 4.865 0 1 JJAF COc1ccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C(C)C)cc1 198988272 VHHKVHHSKBHBAO-UHFFFAOYSA-N 472.597 4.655 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@H](Cn5cc6cccnc6n5)C4)cc23)ccn1 200856760 WSFHHAZYYHMWRY-XMSQKQJNSA-N 465.561 4.667 0 1 JJAF COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)OC)c2n1 224158015 QRUXRUFOINWFMZ-UHFFFAOYSA-N 461.570 4.631 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299876017 DXVXRMUJGNHDOG-VTZPFEBOSA-N 464.949 4.680 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccc(Br)c1 299884021 SJJGQQOKCAILRM-YEZOGFKJSA-N 476.367 4.854 0 1 JJAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299886857 XWNOWTMDGIBLCU-QGUKFAFCSA-N 452.595 4.819 0 1 JJAF O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586906994 IHYMKOAYIVKSCQ-ZDUSSCGKSA-N 455.923 4.598 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(C)C 586932635 IFZVGSUHCWZZLL-CYBMUJFWSA-N 456.328 4.761 0 1 JJAF O=[S@@](CCCc1nc2ccc(F)c(Br)c2[nH]1)c1ccc(Br)cc1 586959142 IVNOMAYECPRVRA-QHCPKHFHSA-N 460.166 4.967 0 1 JJAF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1F 587143632 BYZMZMBRUJUJCE-UHFFFAOYSA-N 478.423 4.902 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(F)c(F)cc2[nH]1)OCc1ccccc1 587204922 UXHCQYZYGLOURX-JOCHJYFZSA-N 465.456 4.942 0 1 JJAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CN1CCOCC1 587336982 AXSJVBVGYQRFHR-XTEPFMGCSA-N 477.532 4.646 0 1 JJAF O=C1C[C@@](C(=O)c2ccc3c(c2)OCO3)(c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1 587536565 VPOFTMCHLZWFHH-NDEPHWFRSA-N 470.477 4.766 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(c1ncccc1C(F)(F)F)CC2 587544422 DQYKXYKDVKTLOF-LJQANCHMSA-N 456.420 4.807 0 1 JJAF C[C@]1(c2cccc(I)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572737 WMHRQJXBZUCMKT-GHTZIAJQSA-N 458.251 4.874 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)sc2c1C(=O)N/C(=C\Cl)N2 587619155 QWTVCQZXTYOVMI-QZOOVLCNSA-N 468.918 4.832 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(/C=C\C(=O)O)n(C)c2)N1 587752429 DQBWEZCHEVOSTJ-ULCYDMSQSA-N 469.354 4.851 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)N1 587759750 MPFBTDOABXNZLJ-LHSJRXKWSA-N 493.421 4.980 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3ccc4c(c3)OCCO4)nc3ncccn23)N1 587770453 AAUJJEVVEMECEW-MCMMXHMISA-N 495.352 4.693 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CC[C@H](CC(=O)O)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677606 LYLZNDZKDDIINH-OYLFLEFRSA-N 477.479 4.891 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)C(=O)c2ccccc2-c2ccc(NC(=O)C(C)(C)C)cc21 962925480 NIODGQUXEIBOEC-PMERELPUSA-N 481.596 4.626 0 1 JJAF CCOC(=O)CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772584200 XFNHOUQLEUYZPX-JLHYYAGUSA-N 458.543 4.572 0 1 JJAF O=C(NN1C(=O)CCS[C@H]1c1cccc(Cl)c1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772597335 FCIHTQJKLBIFKI-FQEVSTJZSA-N 481.883 4.509 0 1 JJAF Cc1ncc([C@@H](CNC(=O)c2cc(-c3ncc(F)cn3)ccc2Cl)N2CCCC(F)(F)C2)s1 1857567785 UFFKZPUBDYXYCT-GOSISDBHSA-N 495.958 4.903 0 1 JJAF Cc1ncc(C(=O)Nc2cccc3c2CC[C@@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCC2)cc1F 1857577054 GDERGGIXJQCWEP-UZINWLIJSA-N 476.596 4.634 0 1 JJAF COc1ccc(-c2c(N=c3cncc[nH]3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857602653 AZFKJMDEDRDZRY-UHFFFAOYSA-N 486.535 4.988 0 1 JJAF COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)cc(-c3cnn(C)c3)c1)cn2C(C)=O 1857633559 GGIKNYMYTHAWCX-UHFFFAOYSA-N 488.544 4.918 0 1 JJAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccc3ccccc23)C(=O)N1CCC1=CCCCC1 61920937 XWMOPWDBFURBAV-RUZDIDTESA-N 487.644 4.947 0 3 JJAF COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCCC1)C2 95564915 SVVKYDWIZOGNSX-BTYSJIOQSA-N 474.601 4.818 0 3 JJAF O=C(NCc1cccc(Cl)c1)c1cnc(N2CCN(Cc3cccc(C(F)(F)F)c3)C2=O)o1 205217767 DWDDVWSVMHLWLS-UHFFFAOYSA-N 478.858 4.719 0 3 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)cc1 4075471 OOAXSCISWATVMV-UKILVPOCSA-N 463.603 4.664 0 1 JJAF CN1[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 13660674 AUBPIWKGRUIMKA-SXSPYAJSSA-N 464.491 4.900 0 1 JJAF Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1 15955913 MJDNCDCSLAUWPT-RUZDIDTESA-N 461.514 4.981 0 1 JJAF biogenic COc1ccc(-c2nc(C(=O)N3CCCC[C@@H]3CCO)sc2-c2ccc(OC)cc2)cc1 28222250 PZLTTZCXVKXRSW-LJQANCHMSA-N 452.576 4.871 0 1 JJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@]1(C(=O)O)C[C@H]3O 40164363 JIFNDZCDNLFAKC-YAODFNMUSA-N 464.687 4.865 0 1 JJAF endogenous,in-man CN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1 40933075 ZEOFRHGPIZLTSA-UHFFFAOYSA-N 482.588 4.531 0 1 JJAF COc1cccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@@H]2CCc3ccccc32)c1 42891166 IHIKZZHKYNNQTE-KAYWLYCHSA-N 486.612 4.658 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 45186820 ALZCNPBHOPGABH-FQEVSTJZSA-N 453.590 4.719 0 1 JJAF NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12 45253721 AMHTVOUZASNVCQ-DEOSSOPVSA-N 483.469 4.853 0 1 JJAF COc1cccc(OC)c1[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 64303486 GXLVVYSRPIURER-LJQANCHMSA-N 486.556 4.618 0 1 JJAF C[C@H](CNc1ncnc2c1nc(-c1cccs1)n2CCCN1CCCC1=O)c1ccccc1 82188481 SEJNFKDWTNKSHX-GOSISDBHSA-N 460.607 4.783 0 1 JJAF CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 96888332 YGAXYPSMWWKKIV-KWNVVKLJSA-N 471.988 4.507 0 1 JJAF CSc1nc(Nc2ccc3c(c2)c(=N)cc(C)n3C)nc(Nc2ccc3c(c2)c(=N)cc(C)n3C)n1 98083764 UCPCOCFNQYVWNO-UHFFFAOYSA-N 497.632 4.640 0 1 JJAF C[C@H](NC(=O)C(C)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709462 BELGEEXTWFLYBM-RIFZZMRRSA-N 481.490 4.606 0 1 JJAF Cc1nc2c(s1)[C@H](c1cc(Cl)ccc1OCC(=O)O)N(C(=O)OCc1ccccc1)CC2 206884122 SCFZYCGPCUTVMS-NRFANRHFSA-N 472.950 4.853 0 1 JJAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)ccc1Cl 299821860 MTCUMONBUKWVQR-HHHXNRCGSA-N 476.960 4.949 0 1 JJAF COc1cc(C(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 299851872 KZSIMJHYPBOPTB-HXUWFJFHSA-N 478.476 4.572 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3C[C@@]34CCOc3ccc(OC)cc34)nc2c1 586916092 KALDVUREEQHNLP-OYHNWAKOSA-N 457.324 4.719 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccc(F)cc1 587171397 YRIRXXFOPKWWEI-IBGZPJMESA-N 467.419 4.928 0 1 JJAF FC(F)(F)Oc1cc(Br)c2[nH]c(-c3cncc(I)c3)nc2c1 587184062 CHBQRRWQZYUDGU-UHFFFAOYSA-N 484.013 4.891 0 1 JJAF Ic1cccc(/C=C/c2nc3cccc(I)c3[nH]2)c1 587184370 RLXZJPBFLNMHOP-BQYQJAHWSA-N 472.067 4.943 0 1 JJAF CCn1cc(I)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587340427 UVGQOFSDPAENCJ-GHTZIAJQSA-N 492.288 4.627 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3C(C(=O)N[C@]4(C(=O)O)C[C@@H]4CC)=C[C@@H](CC)C[C@@H]31)CC2=O 587469557 JETCPSQDSBIAMZ-BECZZTPZSA-N 495.616 4.801 0 1 JJAF CCOC(=O)COc1c(Br)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500636 UAEFWJHZUJTDCV-HXUWFJFHSA-N 459.336 4.976 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557135 LSCKJRGXEVJQGH-CVDCTZTESA-N 487.277 4.714 0 1 JJAF Cc1c(-c2nn(-c3ccccc3)cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C 587581125 KBMKUOIYBRXSSV-UFHPHHKVSA-N 478.508 4.990 0 1 JJAF COCOc1ccccc1[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584463 AHUCZJUYCNITQG-IGKIAQTJSA-N 455.466 4.675 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn([C@@]3(C)CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 587665722 NBGAAFMEISJFDW-MHZLTWQESA-N 497.661 4.709 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4cccs4)[nH]n3)c(=O)c3ccccc23)c(O)c1 587668749 DJRSZCYCNJPMJA-UHFFFAOYSA-N 485.569 4.755 0 1 JJAF COC(=O)[C@]1(/C=C/c2ccccc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587684615 ZETZOWRSWQTOLO-XTGWTQTCSA-N 483.175 4.967 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587741237 GNVBFKWRSUOZAL-WHEQGISXSA-N 470.342 4.868 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](OCc2ccccc2)[C@H]2COC(C)(C)O2)N1 587829249 BLPPFVYFPWGOGT-NPYCQEQBSA-N 464.375 4.900 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(CC(=O)O)ccc1COc1ccccc12 587833745 IAEDLQUDFCEKRM-HWRSSNJWSA-N 482.349 4.934 0 1 JJAF O=C(O)CCC[C@@]1(c2cccc3ccccc23)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631275 KDJAEKRMOVMQBQ-ZJSXRUAMSA-N 473.447 4.836 0 1 JJAF COc1ccc(Br)c2c1[C@]1(CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963183116 PTZUQUGDGMZQEU-BFUOFWGJSA-N 490.703 4.919 0 1 JJAF O=C1CCc2cc([C@H](O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 1857773553 HUQUTKNQWAXHNZ-XMMPIXPASA-N 477.580 4.886 0 1 JJAF COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1OC 1857775073 YMNQZDGBILASJW-AREMUKBSSA-N 472.593 4.825 0 1 JJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCc3cccnc3)C[C@H](c3ccc(F)cc3)N12 2356298235 FAQYKNBDUMGZAP-YICISRLPSA-N 484.575 4.836 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)C[C@H](O)[C@@H](C)CC=C1 2356751537 PXFQCMVJCUZHDH-MDTJBUOBSA-N 475.651 4.796 0 1 JJAF CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2127539 LABLJNZYLBKZHT-QABMSTFYSA-N 487.644 4.969 0 1 JJAF biogenic N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1 3831881 GQXDHJRJUQVDDX-UHFFFAOYSA-N 484.453 4.767 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208383 YUGIEWVPDZQRAO-FRIZENJKSA-N 453.341 4.748 0 1 JJAF COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(Cc4cccs4)c3n2)cc1 4238227 LBAKXHHDYSUDNL-UHFFFAOYSA-N 472.526 4.773 0 1 JJAF CC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)c2ccccc2Cl)C1 13442700 ULVKWYYKZPEQQR-UHFFFAOYSA-N 456.926 4.929 0 1 JJAF O=C(O)c1ccccc1Cn1nnc(-c2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)n1 13452830 OUMNJSTWKLTXNB-UHFFFAOYSA-N 471.904 4.867 0 1 JJAF C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 13558122 GFWCNBHTRJCSMJ-GXDHUFHOSA-N 487.434 4.794 0 1 JJAF CC(C)c1cc(Oc2c(Br)cc(C[C@H](N)C(=O)O)cc2Br)ccc1O 13602429 QHTXRRJVXYEVLD-HNNXBMFYSA-N 473.161 4.787 0 1 JJAF Nc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 13761666 CDWYOPDREJTKQH-DEOSSOPVSA-N 494.613 4.929 0 1 JJAF CN1CCN(CCCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1 21289503 IARQDYQVYMTLQW-UHFFFAOYSA-N 488.463 4.737 0 1 JJAF Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CO[P@](=O)(O)C[C@H](O)CC(=O)O 26673800 NUCMYORIWWCAOB-HXUWFJFHSA-N 473.437 4.709 0 1 JJAF O=C(CCl)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(Cl)cc1)C1CC1 33401637 PUOCXCCDBHUKQD-DEOSSOPVSA-N 454.357 4.797 0 1 JJAF COc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)ccc1C(=N)N(C)C 40893690 NOONGCVJNDKGBZ-UHFFFAOYSA-N 486.359 4.789 0 1 JJAF CC(=O)O[C@H]1[C@@H](n2ccnn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 72113447 RDSYCCZRQWOIGS-XVNATOMISA-N 454.659 4.868 0 1 JJAF COc1ccccc1CCNc1nc(N2CCc3ccccc3C2)nc2cc(OC)c(OC)cc12 82127817 MHLNSTLLTHHCAB-UHFFFAOYSA-N 470.573 4.873 0 1 JJAF Cn1nnc(-c2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)n1 96285444 JUZAELHUYZBTDG-MHZLTWQESA-N 499.663 4.653 0 1 JJAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1c(-c2ccc(Br)cc2)noc1C 100055199 CNBDQTGUEJCCNI-XTFSCAMASA-N 461.312 4.834 0 1 JJAF CC(C)C[C@H]1C(=O)N[C@@H](c2ccc(Cl)cc2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265412 MEILBBLPUSLXPK-RTWAWAEBSA-N 455.917 4.862 0 1 JJAF O=C(Nc1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1)[C@@H](c1ccsc1)N1CCCC1 146803969 RPQWTANNYCPWND-AREMUKBSSA-N 487.629 4.904 0 1 JJAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cc(F)cc(Cl)c4)c3Cl)C2)c(=O)[nH]c1=O 169325524 CYBBRLHMMDQNMZ-SFHVURJKSA-N 478.351 4.920 0 1 JJAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@@H](c2cccc(Cl)c2)[C@@H](C(=O)O)C(C)=N1 169727748 LIQVEBDPZWRFSM-GEDDFEBSSA-N 483.948 4.729 0 1 JJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CCC[C@@H](Oc5cccc(F)c5)C4)ncc23)ccn1 219772351 WNLPPZIAUDXPQQ-UYAOXDASSA-N 460.513 4.979 0 1 JJAF COC(=O)c1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1 299826962 FLDLNYXMGZXDNZ-UHFFFAOYSA-N 482.418 4.698 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 586928855 LZXMBMCUOAMRNP-UHFFFAOYSA-N 481.544 4.665 0 1 JJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 586941302 RXNKYVZXMUWYIO-SREVYHEPSA-N 463.403 4.999 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 587026594 LQEVFFYJBNYGLZ-OYDLWJJNSA-N 464.635 4.532 0 1 JJAF CC1=C(c2ccc3nc(C[C@H](NC(=O)OC(C)(C)C)c4cccc(Cl)c4)[nH]c3c2)NNC(=O)C1 587072416 WCDDGGSPKIHPIQ-IBGZPJMESA-N 481.984 4.780 0 1 JJAF COc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1C[S@@](=O)CC(=O)O 587100918 BAODGSJXIRJWKF-UUWRZZSWSA-N 471.534 4.764 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(F)cc(Br)cc32)[C@H]1c1ccc(F)cc1 587334289 LZNFBMCMCJETHH-AVRDEDQJSA-N 472.241 4.639 0 1 JJAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587351254 ZUSKVOZWSQYMCK-SHQCIBLASA-N 473.456 4.869 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1nnn(Cc3ccc(Br)cc3)c1C)CC2=O 587457839 NYQBXDCDHQBKOA-HSZRJFAPSA-N 470.367 4.936 0 1 JJAF O=C(O)c1ccoc1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587614533 CESLRYNIACPMKR-RCZVLFRGSA-N 458.422 4.965 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)OCO3)(C(F)(F)F)N1 587706177 ORKKFLRKXZAEED-OVWNDWIMSA-N 474.248 4.882 0 1 JJAF COc1cc(Cl)c([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 962621363 JGRXHEPWLMPCCV-SIKLNZKXSA-N 489.952 4.896 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc(C3OCCO3)cc2)(c2ccccc2C(F)(F)F)N1 962909310 WUVIVSOWDILETA-WIOPSUGQSA-N 487.449 4.781 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(C3OCCO3)s1)(c1ccccc1Cl)NCC2 962931438 NKEOFRSHZDULKJ-VWLOTQADSA-N 469.006 4.586 0 1 JJAF C[C@@]1(c2cnn(-c3ccccc3)c2F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180534 QAUKPBSPVQPBQO-YLJYHZDGSA-N 453.823 4.546 0 1 JJAF COc1ccc(F)c([C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1 963446205 HYINKMVECLTMCP-WNCULLNHSA-N 458.489 4.731 0 1 JJAF Cc1c(O)ccc2c1[C@](c1ccc(Br)cc1)(c1cc(F)c(F)c(F)c1)N[C@H](C(=O)O)C2 963492580 RRURMBDOOCSHJE-MBSDFSHPSA-N 492.291 4.771 0 1 JJAF COc1ccc(-c2c(Nc3ccc(OCCN4CCOCC4)cc3)c3ccc(O)cc3oc2=O)cc1 1772602421 FABWSFMZGOIHHO-UHFFFAOYSA-N 488.540 4.629 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1772648656 JQULIHAMSKQWHF-HSZRJFAPSA-N 497.020 4.687 0 1 JJAF O=C1Nc2cccc(Cl)c2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 1857618934 SSCMWBNCKXAESF-UHFFFAOYSA-N 469.836 4.945 0 1 JJAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)c(CN(C)C)cn2C)c1ccccc1 1857744921 NGYZAUXCJZESQA-RQZHXJHFSA-N 480.568 4.959 0 1 JJAF CCOC(=O)C1=C(C)N=C(SCc2nnc(-c3ccc(C)cc3)o2)N[C@@H]1c1ccc(F)cc1 1857761290 NXAQHFGGKBSCSM-OAQYLSRUSA-N 466.538 4.955 0 1 JJAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC(C)(C)C)c1sc(=O)n(C)c1-2 1911582732 SUIDNIZSCOBWIV-IBGZPJMESA-N 484.021 4.973 0 1 JJAF CN1[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@H]([C@@H](O)c3ccccc3)[C@H]1C[C@H]2OC(=O)c1ccccc1 2356525449 PIIYQZUBXQHXDG-GONFJKHZSA-N 497.591 4.663 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3[C@@H](C(=O)O)[C@@H](O)CC[C@]34C)[C@@H]2[C@]1(C)O 2356688988 ULLVJHNWXUCLKJ-RNEXPGNYSA-N 488.665 4.879 0 1 JJAF C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@H]2[C@@H]1O 2356864770 VZGRWLNFCROMRC-FNXJEYTPSA-N 468.682 4.827 0 1 JJAF C[C@]1(Cc2ccccc2OC(F)(F)F)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61898608 GWPOBGPIRGGWGQ-JOCHJYFZSA-N 482.524 4.649 0 3 JJAF O=C(Nc1ccccc1Cl)c1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 61905654 ZKRKCSORSKADRY-KRWDZBQOSA-N 451.910 4.535 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 771530 MSIZXAVBAQRXBD-BDYUSTAISA-N 474.557 4.553 0 1 JJAF CCN1C(=O)[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)N=C(C2CC2)c2ccccc21 1489888 SZJIZSWWCNDPID-OAQYLSRUSA-N 497.439 4.975 0 1 JJAF O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O 3814224 QGAPVVCNCHLBSF-UHFFFAOYSA-N 481.596 4.515 0 1 JJAF O=C(Cc1ccc(OC(F)(F)F)cc1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)co2)cc1 3819180 OQOXEZJPPFSYQB-UHFFFAOYSA-N 487.478 4.725 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 3941910 WRVDUHKCIPYGNZ-FQYQUSJJSA-N 486.999 4.807 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)c1 4078116 RVAADNPAKMVBBF-XNMGPUDCSA-N 475.564 4.741 0 1 JJAF O=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN[C@@H]1c1c[nH]c2cc(Br)ccc12 15266892 WQWGKDGEXNWWHH-RBUKOAKNSA-N 488.183 4.676 0 1 JJAF biogenic COc1ccccc1N1CCN(CCCOc2nc(SC)nc3sc4c(c23)CCCC4)CC1 27647436 FSQAZOFYPUHOEO-UHFFFAOYSA-N 484.691 4.892 0 1 JJAF CC(=O)N1[C@H](c2ccccc2F)c2ccccc2N(C)C(=O)[C@H]1Cc1cn(C)c2ccccc12 28238783 OOCFWZBXXKLIAF-KAYWLYCHSA-N 455.533 4.843 0 1 JJAF N=c1c2c(ncn1N)Oc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@@H]2c1ccc(Cl)cc1 31895339 ZMKLPZXNHDGVLZ-FQEVSTJZSA-N 466.932 4.868 0 1 JJAF O=C1c2ccccc2[C@](NC[C@@H](O)c2cccc(O)c2)(c2ccccc2)N1Cc1ccccc1 40764439 FIGZJHXOQFBGAP-PXJZQJOASA-N 450.538 4.573 0 1 JJAF COCCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 82180632 JUQHOXITPBUPDK-XMMPIXPASA-N 496.648 4.829 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198760 YRNGYQANXUCXKW-ILBGXUMGSA-N 496.648 4.718 0 1 JJAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)c1 95873678 CUGASRBZJHCBGN-YTCPBCGMSA-N 490.669 4.584 0 1 JJAF CC(C)c1cn(-c2ccc(N[C@H](c3ccc(C(=O)NCCC(=O)O)cc3)C3CCCC3)cn2)cn1 96170511 KXXXDFVZFDYDQO-SANMLTNESA-N 475.593 4.939 0 1 JJAF CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 96285615 SLBBZSWGKDNDJZ-NBGIEHNGSA-N 472.670 4.819 0 1 JJAF CC(C)N1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3cccc(F)c3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338167 QHWJXGPDURMWRJ-KYZOLGBSSA-N 474.567 4.530 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)nc4F)cc23)c1F 113516026 TUSSMTIUCOBEMF-UHFFFAOYSA-N 488.491 4.733 0 1 JJAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 137569709 RGALWYBFQVYHJV-NFPFBVMUSA-N 450.704 4.771 0 1 JJAF C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCN(C)C 143415565 ZMTLVNLUQRLETC-UHFFFAOYSA-N 464.328 4.884 0 1 JJAF CC[C@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(C)(F)F)cc1 146065600 ASFBDQCQTHVZEC-JXFKEZNVSA-N 459.537 4.636 0 1 JJAF O=C(c1ccc(F)c(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cscn3)n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c1ccc(Cl)cc1Cn1ccc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21 299858383 RCGCRWKYRQCYBX-UHFFFAOYSA-N 455.923 4.688 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299878062 IHAJJUQYWDSMLR-XTKIHQQCSA-N 472.670 4.657 0 1 JJAF O=S(=O)(Nc1cc(-c2ccc3[nH]c(=NC4CC4)sc3c2)cnc1Cl)c1ccc(F)cc1 473112043 CKJCFNAXQHRXJF-UHFFFAOYSA-N 474.970 4.948 0 1 JJAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCCN=c1c3c([nH]c4ccccc14)CCCC3)O2 473146747 CYPPDOFLICANMU-SSEXGKCCSA-N 487.644 4.868 0 1 JJAF CN(Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929596 WQABFFXRPJOJLX-UHFFFAOYSA-N 498.708 4.698 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(Cl)c(C)c2[nH]1 586956315 FLOHNKOTMUEKNM-UHFFFAOYSA-N 453.951 4.952 0 1 JJAF C[C@@]1(c2cn(Cc3cccc(C(F)(F)F)c3)nn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542641 ANPCUUYAJKVOPG-QPPBQGQZSA-N 481.430 4.928 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587657551 ZLODBKRXCCGWHH-INIZCTEOSA-N 469.488 4.629 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(Br)cn3C)c(=O)c3ccccc23)cc1OCC 587668247 GTHCWROJTACLSX-UHFFFAOYSA-N 496.361 4.650 0 1 JJAF Cc1cc2c(cc1Cl)C(=O)[C@H]([C@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)O2 587701503 UURNNYMRBZZKSK-LANCPOTRSA-N 452.707 4.543 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587715523 IANIAQVNWCKHPD-CFMSYZGJSA-N 460.265 4.737 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnc(N)s2)(c2ccccc2Cl)N1 587854888 SEZRLBQZOAWGCK-DGIBIBHMSA-N 452.780 5.106 0 1 JJAF CCOc1cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)ccc1OC(F)F 587868378 LYSBTNCYODCOFV-UHFFFAOYSA-N 457.355 4.661 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c2c1 587927651 VQRYZOODAXSQTE-UHFFFAOYSA-N 481.574 4.698 0 1 JJAF CCCNC(=O)c1cc(F)c(-c2cc3cnn(C4CCN(C(=O)OC(C)C)CC4)c3cn2)cc1F 653859623 YBPBANWTGGCJJH-UHFFFAOYSA-N 485.535 4.698 0 1 JJAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(Cl)c(OC(F)(F)F)c2)N1 962643912 SFTNWQRESPGDFM-ABAIWWIYSA-N 455.738 4.826 0 1 JJAF O=c1ccccn1C[C@]1(c2ccc(Cl)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962706963 MVJPUOWXVBXCPF-NLFFAJNJSA-N 454.998 4.948 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2c3ccsc3CCN2Cc2cccnc2)c1 962992672 IEHMLKYLBSQEMV-DEOSSOPVSA-N 461.543 4.864 0 1 JJAF CCOC(=O)C[C@@]1(CC(C)(C)C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963144477 STIJPBCMXPKNNS-HHHXNRCGSA-N 468.594 4.569 0 1 JJAF CCC[C@]1(c2c[nH]c(C(=O)NCc3ccco3)c2)c2cccc(Br)c2CCN1C 963281379 RPISSCQGWCGUKZ-QHCPKHFHSA-N 456.384 4.832 0 1 JJAF CN(C)CCCOc1ccc(-c2cn3c(-c4cccc(OC(F)(F)F)c4)cnc3cn2)cn1 1857607579 NBHJXBRRSJOYTM-UHFFFAOYSA-N 457.456 4.687 0 1 JJAF CCN(c1cc2sccc2c(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1 1857632535 HSSZJJJBEMDIKW-UHFFFAOYSA-N 453.608 4.862 0 1 JJAF CCOC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](CN)CC1 1911582484 NBMVLIXNQOYMFB-CTYIDZIISA-N 489.403 4.837 0 1 JJAF CS(=O)(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 198625097 VOLVYASBWQACAF-UHFFFAOYSA-N 479.642 4.507 0 3 JJAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)NC[C@H]4CCCO4)cc32)cc1 777600 BGNZQUUWGPVMRV-NOZRDPDXSA-N 464.606 4.920 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCN1CCCC1=O 4214962 JNRIPCGINVKXKH-VXKWHMMOSA-N 451.970 4.622 0 1 JJAF CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 13529102 XCFPLLCIHJYTAQ-IXCJQBJRSA-N 478.608 4.708 0 1 JJAF COc1cc(C(=O)C(=O)N2CCCC[C@@H]2C(=O)OCCCCC2CCCCC2)cc(OC)c1OC 27563114 YLIUXWNHHRSUMF-OAQYLSRUSA-N 489.609 4.570 0 1 JJAF COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC 29127918 HBRMORUNTHMOAD-UHFFFAOYSA-N 455.518 4.607 0 1 JJAF CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(-c6ccccc6)nn5)cc43)sc2C(=O)N1 40428978 XGTSXSXOYSMLKN-UHFFFAOYSA-N 484.585 4.939 0 1 JJAF CC(=O)OCC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@@]21C 40812677 NLSUODIKTXXGJU-FHBMRBCKSA-N 453.406 4.867 0 1 JJAF COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCc1ccoc1)C(=O)OC 40874766 JKWBGEZEBFVNFX-GOGFSILSSA-N 478.626 4.910 0 1 JJAF O=c1[nH]c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c12)CCCC3 59855986 LLZLRXCVMYYKBH-UHFFFAOYSA-N 491.686 4.716 0 1 JJAF COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 71294569 YLIJPHBUAXBCGD-UHFFFAOYSA-N 462.428 4.585 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1 72178483 XRXVXTXSQDPSQD-OAQYLSRUSA-N 452.580 4.810 0 1 JJAF COCCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(F)cc1 82139386 MPXRBRRRKFFGSS-UHFFFAOYSA-N 462.447 4.680 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@H](C(N)=O)C4)nc3-c3ccc(F)cc3)s2)cc1 82164558 ZYIMUMGFMDAHJJ-SFHVURJKSA-N 489.576 4.784 0 1 JJAF Cc1ccccc1CNc1ncnc2c1nc(CCc1ccccc1)n2CCCN1CCCC1=O 82180391 BVVBXADBBWIYGZ-UHFFFAOYSA-N 468.605 4.545 0 1 JJAF O=c1c2cc(Cl)ccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CCNCC1 95558798 UCTJRTVAHCOTKY-UHFFFAOYSA-N 459.977 4.532 0 1 JJAF COCc1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc([C@]2(C)CCSC(N)=N2)c1 96174326 CWSPCNJAYNLGIT-FQEVSTJZSA-N 453.486 4.651 0 1 JJAF CCn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@@H](C4)[C@]3(O)C2 101027435 ZJCRMGAAPIMSFZ-DNEFNOKRSA-N 468.597 4.580 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(OC(F)F)cc1 139051003 NNOHRZCNQREQIS-QFIPXVFZSA-N 493.514 4.862 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CN(C(=O)/C=C\Cl)C1 139561162 JHHXDFLVZIQGAE-PLNGDYQASA-N 481.286 4.656 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2Cl)c1 143433082 AWLYEWOENDLBPJ-UHFFFAOYSA-N 455.902 4.768 0 1 JJAF C[C@@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@H](c2cccc(C(=N)NO)c2)Oc2ccccc21 169320540 GBNBQTSYMGOUTA-FHAGJXEFSA-N 464.610 4.891 0 1 JJAF Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 169323237 PLNVEKRGBWVHLB-FQEVSTJZSA-N 459.569 4.817 0 1 JJAF COc1cccc(CN(C)Cc2ccc(C(=O)NCCc3c[nH]c4ccc(OC)cc34)cc2)c1 169341986 DKPILSQFGUMQIS-UHFFFAOYSA-N 457.574 4.790 0 1 JJAF COc1ccc([C@@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 169359259 MBSGTVZSCSNPDE-SDHOMARFSA-N 464.566 4.704 0 1 JJAF Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1 206921467 BDJMNLAKSOUCGL-UHFFFAOYSA-N 485.354 4.680 0 1 JJAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1C(F)(F)F 261070885 AAMGFBVEDVRXBV-WIBUTAKZSA-N 476.511 4.733 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1ncc(-c3cccc(F)c3)c(-c3ccccc3)c1=O)C2 299856574 JYRBQGHUNILISR-IBGZPJMESA-N 484.527 4.985 0 1 JJAF 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4.780 0 3 JJAF O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(C(=O)c2ccccc2)cc1 605675 IMKADXWVYXDZBV-UHFFFAOYSA-N 485.653 4.824 0 1 JJAF NC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCCCC1)O2 763177 TUDDKXZRMNDOTA-NOZRDPDXSA-N 476.617 4.952 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)c1 768944 JOFBLRJODYIISC-GGAORHGYSA-N 470.978 4.869 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 771719 ZIWDWYZCSQBJRN-ZCYQVOJMSA-N 480.586 4.615 0 1 JJAF CC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 776759 IYHCPNIDXOOEDC-HFZDXXHNSA-N 477.649 4.942 0 1 JJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791046 XDWHWWHIBOSQPX-LEWJYISDSA-N 494.510 4.675 0 1 JJAF C=Cc1cc2c(cc1Cn1c(C(=O)O)c(Cc3ccc(OC)cc3)c(=O)c3ccccc31)OCO2 1486339 NGRUOCWRTSHWBT-UHFFFAOYSA-N 469.493 4.719 0 1 JJAF COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(C)C 1660964 UHLMGGXNZYPXPE-XLIONFOSSA-N 483.392 4.712 0 1 JJAF 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CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12 3799107 VUNAAQIKHSGPRS-IAPPQJPRSA-N 486.701 4.597 0 1 JJAF Oc1nc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2nc1Cc1ccc(F)cc1 4036490 AKXXPPTZPURVHN-UHFFFAOYSA-N 483.469 4.806 0 1 JJAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4210044 JXSNVOIEHZQQNU-RMTZWNOUSA-N 487.987 4.884 0 1 JJAF Cn1nc(-c2ccccc2F)c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)sc21 20237887 UQDXSCNSCYXWSR-UHFFFAOYSA-N 495.599 4.522 0 1 JJAF O=C1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 22927618 ODGVGANRUNPGAN-HHHXNRCGSA-N 454.614 4.856 0 1 JJAF O=C(O)COc1ccc(Sc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1 29131647 FVKWZPMZEPDGKS-QHCPKHFHSA-N 457.979 4.820 0 1 JJAF CC[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CC)c4)nc3)ccc21 31560212 FNDINDKIRNEGCP-UHFFFAOYSA-P 477.568 4.507 0 1 JJAF CC(C)(C)c1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 32138370 MBXLIYFNDKXTLW-XRXFAXGQSA-N 497.444 4.544 0 1 JJAF CC1=C(c2nc3cc(S(C)(=O)=O)ccc3n2C)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45287677 GAYJRWLMPIATQS-NRFANRHFSA-N 488.400 4.926 0 1 JJAF C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(C(=O)N[C@H](C)c1ccccc1)CC3 66123419 LSHLYBFWLDQLRQ-VQTJNVASSA-N 457.574 4.951 0 1 JJAF CS(=O)(=O)c1ccc(N2CCC(N[C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)cc1 72100980 JASLBHCNQPBUJT-XMMPIXPASA-N 474.001 4.626 0 1 JJAF CCOc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sc1C(=O)N1CCC[C@H](C)C1 72123591 HCVSOJQZDUYODJ-AWEZNQCLSA-N 465.583 4.504 0 1 JJAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC 82136563 BSTFDQJMRWOYEK-HNNXBMFYSA-N 491.419 4.817 0 1 JJAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178826 WWLZRKOQGHXYIG-UHFFFAOYSA-N 488.901 4.914 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198389 MEHWWJXANUHFNJ-WDXRYWIVSA-N 478.633 4.934 0 1 JJAF CCC(=O)[C@H]1[C@@H](c2ccc3c(I)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C 100882841 SEXMPSRXTAKRNW-FLTJSSMESA-N 463.359 4.998 0 1 JJAF C[C@H](CN1CCOCC1)NC(=O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2Cl)c1 113767016 CJTGXANOPXDBND-OAHLLOKOSA-N 459.974 4.720 0 1 JJAF CC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@]1(O)c1ccc2[nH]c(NC(=O)OC)nc2c1 142171486 ISAYWFXFDWDBCC-NVQXNPDNSA-N 456.502 4.542 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 145209129 KQUKOBIYBROAEB-UBJSKUQYSA-N 481.681 4.952 0 1 JJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N(C)C)c1 169695515 JVCDTEMQGMMZLQ-BJKOFHAPSA-N 476.598 4.988 0 1 JJAF COc1ccc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c1-c1ccccc1 169703873 VMZWEBNKWDZUBL-UHFFFAOYSA-N 453.542 4.941 0 1 JJAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl 199943278 LFUKSJMPHXRAHE-UHFFFAOYSA-N 487.497 4.833 0 1 JJAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@@H]21 204917329 CZPLLQFPEKLFCE-RZPFDVGOSA-N 462.546 4.909 0 1 JJAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 261114317 IMVQXSCPSNTRQQ-AQYVVDRMSA-N 470.635 4.522 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C 261157517 QGLWEIVMEWURAD-AINJTLHISA-N 455.643 4.600 0 1 JJAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)c(C)c(C)c3[nH]2)cc1OC 586974761 GXQJVEUQNOGABR-MRXNPFEDSA-N 469.177 4.770 0 1 JJAF C[C@@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200303 XIXURWMLYHBKSS-HNNXBMFYSA-N 477.542 4.752 0 1 JJAF C[C@@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336028 SKNHIHRCBHCMFX-RSXGOPAZSA-N 451.469 4.781 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349502 YVFNLKWNGYQWIC-IHTKTJBKSA-N 489.543 4.714 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CN[C@H](C)c3ccccc3)c(=O)c3ccccc23)cc1OCC 587671381 NVPBRNOLPKQBOX-LJQANCHMSA-N 471.557 4.852 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684427 WKVNQTONDDHZTI-JEOXALJRSA-N 471.164 4.692 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587740255 IZUVXXQUXAUUQY-IQMFZBJNSA-N 463.391 4.633 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797129 LVLMUSOLPYBPIH-UPCLLVRISA-N 476.386 4.814 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(CN2CCN3CCC[C@@H]3C2)cc1 587863360 HORFPRUSOSNECH-HXUWFJFHSA-N 484.522 4.546 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 587866460 JYTHCXDUXABGOG-MRXNPFEDSA-N 473.451 4.670 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)NC2(CC2)Cc2ccc(Br)cc21 961617837 WVBFPLKZDKXODW-JOCHJYFZSA-N 462.771 4.547 0 1 JJAF O=C(O)c1cccc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1Br 962643880 WWVXTBJNYYBBHS-YADARESESA-N 463.375 4.984 0 1 JJAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731939 VAELQOIWVYZGST-RBBKRZOGSA-N 468.475 4.969 0 1 JJAF CNC(=O)c1cc([C@@]2(c3ccc(Cl)cc3)c3ccsc3CCN2Cc2cccnc2)c[nH]1 963005052 GAQOUIIKNOPAJG-VWLOTQADSA-N 463.006 4.834 0 1 JJAF COc1ccc(-n2nc(C)c([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963190865 XBRIINOJGABVOZ-DYESRHJHSA-N 479.886 4.858 0 1 JJAF C/C=C/c1ccc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)cc1 1772582250 XWCGUGPRPOLQDX-ONEGZZNKSA-N 462.575 4.801 0 1 JJAF C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C1CC1 1772638782 HGPBJZXKENLKKH-UHFFFAOYSA-N 470.577 4.766 0 1 JJAF CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H]1C(=O)NC[C@@H]2N1C(=O)CC1CCC(F)(F)CC1 1857544204 OQRHZPSWCKDTME-PMACEKPBSA-N 487.547 4.564 0 1 JJAF O=C(CCN1CCC(c2nc3ccccc3s2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857653496 CXRFXYSOZUOQKW-UHFFFAOYSA-N 459.615 4.974 0 1 JJAF COC(=O)[C@H](C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356487330 WZTOBYJISWJJTE-QSPFROKASA-N 464.687 4.563 0 1 JJAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)OC3=C[C@](C)(O)CC[C@H](OC(=O)CC(C)C)[C@]21C 2356519445 BLGNMWVTJWYRRQ-XEKJYJCISA-N 474.594 4.541 0 1 JJAF Cc1cccc(-n2ncc(C(=O)NC3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 9227967 CRHHVLAPLNZBOJ-UHFFFAOYSA-N 452.599 4.968 0 3 JJAF Cc1ccc(CCN2C3=NC[C@H](C4CCCCC4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1 13545622 ROBCWNVHWIYOPZ-IZZNHLLZSA-N 450.671 4.539 0 3 JJAF Clc1cc2nc(C3CCNCC3)n(Cc3ccc(CNC4CCNCC4)cc3)c2cc1Cl 3639576 AFPKWYYPRYIDLR-UHFFFAOYSA-N 472.464 4.700 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2)cc(OC)c1 4208661 HKKNOTBPJBQEOQ-UKILVPOCSA-N 464.949 4.808 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 27554062 HKWFOIOUBWUYKS-PSDDEMKSSA-N 454.579 4.865 0 1 JJAF O=C(c1cccc2ncccc12)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28002915 KARZUSOVJOGROL-HHHXNRCGSA-N 468.988 4.929 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@H](c1cccc(Cl)c1)[C@@H]1C=CCCC1 28818759 QSFJQYMBIFILOF-RLWLMLJZSA-N 466.025 4.915 0 1 JJAF COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(C)=O 29395249 SQTKCBQGNAJMLB-XMMPIXPASA-N 455.558 4.566 0 1 JJAF Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCC(O)CC3)cc2)c2ccc(O)cc12 33972620 GZGPRSXNTFCESG-UHFFFAOYSA-N 472.585 4.912 0 1 JJAF c1ccc(CNCCN(Cc2ccc(CNCc3ccccn3)cc2)[C@@H]2CCCc3cccnc32)nc1 34016610 DTLFISKHFHZEGV-SSEXGKCCSA-N 492.671 4.831 0 1 JJAF O=c1c2sc(-c3ccc(F)cc3)cc2ncn1-c1ccc2nc(CN3CCOCC3)ccc2c1 38149746 VDCOSOIAYQFECH-UHFFFAOYSA-N 472.545 4.634 0 1 JJAF COc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN1CCCC1 40567741 CYLIAPTVMNVPET-UHFFFAOYSA-N 452.576 4.638 0 1 JJAF CCCCCN1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 45196435 FTOPEIFYVHWIBB-HXUWFJFHSA-N 483.556 4.501 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3N)co2)cc1 82072678 CIQHXWVFWIMNHR-RUZDIDTESA-N 490.604 4.804 0 1 JJAF FC(F)(F)Oc1cccc(-c2nc3c(NCC4CC4)ncnc3n2CCc2ccccn2)c1 82179604 IAIQIFBAODIQRY-UHFFFAOYSA-N 454.456 4.852 0 1 JJAF CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C 95597630 CVVUJYYXNRTOHV-UHFFFAOYSA-N 451.571 4.654 0 1 JJAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95675853 UESSXGKYQCVSOE-WEYGHZABSA-N 496.439 4.753 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1 103250362 JJNBHYLPLQTPFJ-UHFFFAOYSA-N 479.341 4.674 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)(C)N4CCCC4)cc3)oc2c1 168465876 AELKDYKSJZPORV-GOSISDBHSA-N 460.578 4.998 0 1 JJAF CCCc1cc(=O)oc2cc(N3CCN(C(=O)NCc4ccccc4)CC3)c3c(c12)OC(C)(C)C=C3 169342946 HCSXFYNMBLBPCP-UHFFFAOYSA-N 487.600 4.962 0 1 JJAF COc1cc(F)ccc1-c1nc(Nc2cc(F)c(F)c(C[S@@](C)(=O)=NC#N)c2)ncc1F 206302961 XRMXIRZGNIFUDY-JGCGQSQUSA-N 465.432 4.531 0 1 JJAF C[C@@H](Oc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1ccccc1)C(=O)O 206861875 NOOFPTWNKNDPJV-JLTOFOAXSA-N 472.950 4.933 0 1 JJAF CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/c4c[nH]c5ccccc45)c3)c12 218978801 RYRMYHPURGOLOW-ZHACJKMWSA-N 451.486 4.935 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1ncc(-c3ccccc3F)c(-c3ccccc3)c1=O)C2 299856182 INNXTRNVCBZPHW-IBGZPJMESA-N 484.527 4.985 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586936481 NISOKGFKSOPPNH-QFIPXVFZSA-N 495.674 4.784 0 1 JJAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(Sc4ccccc4)ccc3[nH]2)cc1 586946575 MFQQMPMPNNXZSY-GOSISDBHSA-N 465.600 4.838 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(Br)c(F)c2[nH]1 587002255 XZYHUNUVUQZNEP-LBPRGKRZSA-N 452.125 4.951 0 1 JJAF COc1ccc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1 587009695 BRDAKFYHSPABNT-CYCZDISDSA-N 491.973 4.596 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(Cl)ncnc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587054785 IVGBSOZGXXQLBE-AWEZNQCLSA-N 464.740 4.878 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc31)O2 587400077 PAVRAHCCUIGTAB-MHZLTWQESA-N 464.562 4.990 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1c(Cl)ccc(F)c1Cl)CC2=O 587464826 APQRYHUDDYFNBG-JOCHJYFZSA-N 469.292 4.784 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)OCC)(c1ccc(OC)c(OC)c1OC)CC2=O 587482055 RCVKXTSGHNFMHF-AREMUKBSSA-N 472.534 4.575 0 1 JJAF C[C@@H](N1C(=O)CCC1=O)[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506994 ZTRSIKLQXPRSES-BZQUYTCOSA-N 482.374 4.726 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542389 GZLYZRKCXLGJFF-GCJKJVERSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1ccc(I)cc12 587570607 OMVKIYHHJNEUNZ-SIKLNZKXSA-N 486.261 4.636 0 1 JJAF COC(=O)c1cc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cnc1N 587579372 ZECCYZVZRSMGRO-RDGATRHJSA-N 468.465 4.526 0 1 JJAF O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2)n1ncc2ccc(Cl)cc2c1=O 587651372 IFYNNLDZUOBLRK-CZUORRHYSA-N 479.871 4.657 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3cc(Cl)nc(SC)n3)c(=O)c3ccccc23)c(O)c1 587671329 VOYWRTWXZUBSIF-UHFFFAOYSA-N 467.982 4.770 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3ccccc3nc2N2CCOCC2)N1 587777102 ZEEQQPGFYRVDEH-PEBXRYMYSA-N 456.359 4.597 0 1 JJAF CCCOc1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587796446 SWICTQGQSUAYOL-LFVRLGFBSA-N 478.358 4.553 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)N1 587851360 WCIIKFQNFPLVBY-MLCYQJTMSA-N 481.214 4.717 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2 587860875 HNWOQNMKOYBSEQ-MEBBXXQBSA-N 473.377 4.770 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(Br)c(Br)o1 587869226 DERLRESJLXWPSM-UHFFFAOYSA-N 458.081 4.894 0 1 JJAF Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2)cc1 587876265 QCHUWKNNHLYHIS-UHFFFAOYSA-N 477.517 4.613 0 1 JJAF COCc1nc2ccccc2n1CC(=O)N1CCCCCCCN(C(C)=O)c2ccccc2C1 618017638 UQCXWKUXCSUFJN-UHFFFAOYSA-N 462.594 4.529 0 1 JJAF COc1cccc([C@@]2(c3ccc(F)cc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962630690 FLGZAKANLDNHHJ-IZLXSDGUSA-N 456.517 4.773 0 1 JJAF CCOC(=O)c1ccccc1[C@@]1(c2ccccc2Br)NCCc2ccc(O)cc21 963353086 POXKWOCKQYXGPJ-DEOSSOPVSA-N 452.348 4.769 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(OC(F)F)cc4F)cn3n2)c(-c2ccc(F)cc2)n1 1772574556 WXBLNLRVQMMJMT-UHFFFAOYSA-N 496.424 4.929 0 1 JJAF Oc1nc2cnc3ccc(-c4ccc(OCCCN5CCCCC5)nc4)cc3c2n1C1CCOCC1 1772605104 GUHBDZJCOGIPMF-UHFFFAOYSA-N 487.604 4.958 0 1 JJAF Cc1ccc(S(=O)(=O)N(C)C(=O)N[C@@H](C)c2cc(Br)ccc2OC(C)C)cc1 1857631869 BYLJLVRTDJJAAQ-HNNXBMFYSA-N 469.401 4.636 0 1 JJAF CC(=O)NCCN(C)c1cccc(OCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1 1857753248 ZIBOWZXDOOQHRW-UHFFFAOYSA-N 475.589 4.874 0 1 JJAF COc1cc(-c2cc(=O)c3ccc(OCCn4cnc5ccccc54)cc3o2)cc(OC)c1OC 1857766201 QCGAVTJDIPVRDH-UHFFFAOYSA-N 472.497 4.915 0 1 JJAF CCCCC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356789290 DCSOEONNRATWQI-PUHDZGQXSA-N 494.625 4.844 0 1 JJAF Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 38269766 JASZSKMNNOAFFH-FCPABOFRSA-N 464.617 4.700 0 3 JJAF COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F 61968956 JEHYIJKLRZJTHJ-KBXCAEBGSA-N 484.421 4.958 0 3 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055163 OILWVGAAHUEYCU-CTNGQTDRSA-N 452.357 4.682 0 1 JJAF COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(CCCN(Cc3nc[nH]n3)[C@@H]2c2ccccc2)C1 26647647 CUFZTGAKJQIXIH-DQMJNTIXSA-N 488.510 4.992 0 1 JJAF COc1cc(O)ccc1-c1nnc(C23CCC(c4nc(-c5ccc(F)cc5)no4)(CC2)CC3)n1C 28529424 OWVVHBSDSJUALR-UHFFFAOYSA-N 475.524 4.929 0 1 JJAF CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@@](CCc3ccccc3)(CC(C)C)C2=O)cc1 45260043 VASRCYVPCXINGR-NDEPHWFRSA-N 477.653 4.570 0 1 JJAF CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1 66078144 NKBCPSNZLLNTOP-UHFFFAOYSA-N 454.531 4.586 0 1 JJAF COc1cc([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 72120572 CKKOOSRPFMTRBJ-DNQXCXABSA-N 479.529 4.610 0 1 JJAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc(-c2ccccc2)on1 82158141 FZPHUKKDQKAOAI-UHFFFAOYSA-N 476.489 4.533 0 1 JJAF CC(=O)n1nc(NC(=O)c2ccccc2)c2c1CN(C(=O)c1ccc(-c3ccccc3)cc1)C2 95579041 XYKXWMAVEIBWMD-UHFFFAOYSA-N 450.498 4.619 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC4CCC4)[C@@H]4CCOC4)c(OC)nn23)c(OC)c1 96172553 VMFRALBGTGHBMX-GOSISDBHSA-N 487.622 4.630 0 1 JJAF CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(F)c1F 96272291 XHQMKEBDSFVCRN-PGRDOPGGSA-N 490.957 4.993 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)[C@H]1CC[C@@H](C2)N1 113222921 LUSVSXJLMUNVPR-OXJNMPFZSA-N 480.490 4.671 0 1 JJAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C#N)nc3c2)nn1)C(F)(F)F 114527660 DNJXHJLJRRURFI-JOCHJYFZSA-N 455.415 4.712 0 1 JJAF CC(=O)O[C@H]1c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 137758139 HGFHCUWWDIJQON-DVORCMKRSA-N 491.540 4.731 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H]1CCCc3ccncc31)CC2 144102525 DJOZCJNWEIBJKK-HXUWFJFHSA-N 488.559 4.918 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1cccc2c1[C@@H](C)CN(S(=O)(=O)Nc1ncns1)C2 147392239 BQDOZGKXAAMRRI-LBPRGKRZSA-N 484.525 4.509 0 1 JJAF CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1 200962132 YTMZMSRAKAJSGL-UHFFFAOYSA-N 489.619 4.540 0 1 JJAF Cc1cc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=O)O)ccc5[C@H]4CC[C@]23C)cnn1 218657989 QDGAGBMGNWPJJJ-XVTSZCMISA-N 459.590 4.881 0 1 JJAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 219328810 UOBRAQZAMMCPIL-DEOSSOPVSA-N 461.558 4.896 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 299888149 ZYAGHAFPUISIBN-FSODHHQYSA-N 453.341 4.748 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccc2c(c1)OCCO2 586950552 YUNPHNHRGQMGFL-UHFFFAOYSA-N 493.438 4.960 0 1 JJAF Ic1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966680 PXXOTEIUCUTIQJ-UHFFFAOYSA-N 487.370 4.977 0 1 JJAF O=S(=O)(c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1)C(F)(F)F 586997258 BHPKFMUONYFMME-RJRFIUFISA-N 475.242 4.518 0 1 JJAF CC1=C(c2ccc3[nH]c(-c4ccc(-c5ccc(C(=O)O)c(F)c5)c(C)c4)nc3c2)NNC(=O)C1 587143940 CWRVFGBJIWXNBP-UHFFFAOYSA-N 456.477 4.798 0 1 JJAF Cc1c(Br)cnc2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc12 587154422 NEVUKMAANJLDIL-UHFFFAOYSA-N 461.316 4.636 0 1 JJAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587256909 UWFIUCGMVCULIY-MRXNPFEDSA-N 480.462 4.575 0 1 JJAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340441 UYEPKIWGAPXSKE-RLWLMLJZSA-N 463.461 4.675 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2cccc(Cl)c2Cl)nn1 587544195 MKHQHCMUJKPZEA-AVRDEDQJSA-N 454.269 4.983 0 1 JJAF C[C@]1(CCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581069 FYZMMPVYCVBUHC-AJTFRIOCSA-N 457.482 4.579 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(=O)(=O)c2ccccc2)cc1 587608727 SILQPUTZAJVVEG-BVAGGSTKSA-N 458.491 4.928 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3c(C)nc4sccn34)c(=O)c3ccccc23)cc1OCC 587669295 COCSABPQCBZBMA-UHFFFAOYSA-N 474.542 4.567 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F 587724387 HPHVQYHPQYMGCF-XUSGNXJCSA-N 454.311 4.769 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587791906 JNFSMYAUUBAXJL-XMHCIUCPSA-N 452.364 4.808 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2\NC(=O)CS2)(c2cccc(Cl)c2)N1 587856408 HZGYBQFRUZBMKJ-UOOMQDSESA-N 467.791 4.724 0 1 JJAF Cn1c(CCCCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21 653865334 IUYPIBZNZFSIIK-UHFFFAOYSA-N 494.599 4.794 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccc(Br)cc1OC(=S)N(C)C)N(C)[C@H](C)C2 962571272 OUJIAQAGGAWBBF-XCLFUZPHSA-N 479.440 4.657 0 1 JJAF Cc1nn(C)c(Oc2cccc(Cl)c2)c1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970365 GNLFFCRBQHOGKK-HNAYVOBHSA-N 468.287 4.794 0 1 JJAF Cc1cc(C)cc([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962982445 XOEBBJCCEHXMAN-OIFKAPJDSA-N 477.935 4.969 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(OC)cc2OC)c2ccsc2CCN1Cc1cccnc1 962990356 BPCJNVUSRWPKOO-AREMUKBSSA-N 466.603 4.806 0 1 JJAF O=C(N[C@H]1C[C@H](c2cccc(CO)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1 1772605421 DGNDJPPKJOAWAC-NZQKXSOJSA-N 479.479 4.913 0 1 JJAF C[C@@H](CCCO)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCc2ccc3cc(O)ccc3c2)c1 2356373850 JHAPWRSBRCJAKN-AFMDSPMNSA-N 466.574 4.881 0 1 JJAF CC(C)(O)[C@H]1CC[C@](C)([C@@H]2C(=O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356459291 GUHNCDVCONDVGR-HGRFOIFCSA-N 486.693 4.853 0 1 JJAF COc1cc(CC[C@@H](C[C@H](CC2CCCCC2)OC(C)=O)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O 2356851541 XKWNHYGYCCKQTA-ZEQRLZLVSA-N 499.628 4.506 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@@H](C)C=C[C@H](C)C(C)C 2356868930 XGCBEJNSJGKYKN-KTDPDOKOSA-N 490.725 4.974 0 1 JJAF COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H](N(C)C(=O)Nc4ccccc4)[C@H]([C@H](C)O)C(=O)N2CC3)cc1 66112801 BLSIWJNCHRSNHC-WBPCDWGQSA-N 499.611 4.721 0 3 JJAF O=C(NCc1ccccc1)[C@@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95567892 FAWCYSHPCPVFFZ-MUUNZHRXSA-N 485.547 4.846 0 3 JJAF O=c1cc(NCCCN[C@@H]2CCNc3c(Cl)cc(Br)cc32)[nH]c2ccccc12 3925584 LPOGITPRGYGPQH-QGZVFWFLSA-N 461.791 4.893 0 1 JJAF O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCc1ccccc1Cl 8583987 VXUSRMDXJJRAKA-UHFFFAOYSA-N 452.967 4.738 0 1 JJAF O=C(O)c1cccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)c1 13452757 KMJUTRJETTWGGS-UHFFFAOYSA-N 453.527 4.927 0 1 JJAF CN(C)CCCOc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 13741295 WWJUGOBLSKHMSA-UHFFFAOYSA-N 466.965 4.919 0 1 JJAF CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N(C)C)c3ccccc32)cc1 13758049 GSXPIBHUQALRBD-RUZDIDTESA-N 470.573 4.941 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4c(Cl)cccc43)C(F)(F)F)cc12 13977593 AFAYAMYPKWRICU-DMZKTXOQSA-N 480.870 4.892 0 1 JJAF COc1ccc([C@]2(Cc3ccncc3)C(=O)N(C(=O)N(C)C)c3ccccc32)cc1OC1CCCC1 29471700 QWVXKEMNBMZISX-LJAQVGFWSA-N 485.584 4.969 0 1 JJAF COC(=O)c1c(Cl)cccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66077407 JFAUDNUBBMXOEY-UHFFFAOYSA-N 480.856 4.590 0 1 JJAF CC1(NC(=O)c2cn(-c3cccc(-c4ccc([C@@H]5C[C@@H]5C(=O)O)cc4)c3)c3ncccc3c2=O)CC1 72109947 HVYYDLJKIQKWSE-GOTSBHOMSA-N 479.536 4.523 0 1 JJAF O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(Cc3cccc(Cl)c3F)c(O)c2c1=O 72113482 SWFOCLRTHUDGLG-UHFFFAOYSA-N 455.844 4.976 0 1 JJAF COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2C1CCCCC1 72180192 ORAQZJSDWMMXBV-UHFFFAOYSA-N 464.585 4.634 0 1 JJAF O=S(=O)(CC1CC1)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCCC1)CC2 88261076 WLUHDAOVWCJZIX-NSOVKSMOSA-N 466.691 4.686 0 1 JJAF CC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1 95560767 AHMXTCNHTSXDSE-NRXURXQESA-N 467.569 4.988 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@H]34)cc2)cc1 95873328 HUHKKUKPYJACGP-MPFGFTFXSA-N 490.669 4.584 0 1 JJAF O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 96921985 XLKPOGOFBGVLRY-UHFFFAOYSA-N 493.529 4.530 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1c(F)ccc(F)c1F 113884132 PNDQXDZJELXOGC-FQEVSTJZSA-N 495.885 4.551 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cc(C)cs3)cc2[nH]1 138765839 OZMQYKFWCDLGFN-BSEYFRJRSA-N 462.531 4.522 0 1 JJAF CC(C)(F)COc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2 223872883 FINMGPWGVROOTC-DEOSSOPVSA-N 455.436 4.848 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2ccccc2Br)cc1 299871010 XMTCAQKSSUEVTO-OFNKIYASSA-N 482.403 4.625 0 1 JJAF C[C@H](c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)n1cc(Cl)cn1 587080542 WHKSWZWRJVMPRF-LLVKDONJSA-N 469.876 4.842 0 1 JJAF Cc1ccc2c3c(c4c(nc13)C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H]41)-c1ccccc1C2=O 587096537 IAVLOUURVGJVDY-LTJBIVKBSA-N 470.525 4.714 0 1 JJAF Nc1ncc(-c2cccc(-c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)c2)cn1 587255104 YCOKCIXZUUUVLE-UHFFFAOYSA-N 476.949 4.723 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(Br)c(Cl)c12 587540315 NEJNXDWSNOVYLM-IIBYNOLFSA-N 472.678 4.617 0 1 JJAF COc1cccc(OCCn2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587574137 ASUTUYZJQKLUQO-RPLLCQBOSA-N 457.482 4.984 0 1 JJAF CSc1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Nc2ccccc2)n1 587610404 BYIMKGXZMGOYTJ-OFNKIYASSA-N 457.511 5.351 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1Br 587681164 WSJKWTPFENPIJV-YYSFKGJASA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc2ccncc2)N1 587758503 XUMFWNRYPSXTLP-DAESXHAQSA-N 478.406 4.942 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OCc3ccccc3)C[C@H]2C)N1 587761335 PETOQQZNSNBFEB-LNPFQXMTSA-N 461.375 4.996 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)s2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587846840 IOLKZOCVAWCSEA-HUTHGQBESA-N 477.193 4.753 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CNc1ncc(C(F)(F)F)cc1Cl 587869056 ZRWWYVPJTGRXFC-UHFFFAOYSA-N 479.768 4.792 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@@]3(C)c3ccccc3OC)[nH]c2c1 587930104 CRJMJKGTPAUXFI-CJAUYULYSA-N 463.559 4.826 0 1 JJAF CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12c1cc(OC)ccc1CCN2C(C)C 962095465 YURQPEMUZKYKCB-VAVYLYDRSA-N 494.632 4.769 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3c1ccc(C(=O)O)c3Cl)N(C)[C@H](C)C2 962617942 CNEKAHWFTMWZFM-ASHKIFAZSA-N 477.944 4.768 0 1 JJAF C[C@H]1[C@H](C)C[C@]2(N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)[C@H](C)N1Cc1ccccc1 962644218 UCSJMLJUNCHBBR-CIMOBTODSA-N 462.512 4.698 0 1 JJAF CC(C)(C)OC(=O)n1nc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2cccnc21 962963546 ZDTYAYUGACNIIE-HXUWFJFHSA-N 488.510 4.974 0 1 JJAF CCCN(CCC)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963807907 MNQNGNFSMBRPJQ-LJAQVGFWSA-N 491.632 4.790 0 1 JJAF C[C@H](NC(=O)[C@H]1CCC[C@@H]1N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772584209 YYFDRTOFPWTNNV-HABQPGKKSA-N 465.613 4.806 0 1 JJAF Cn1cc(-c2ccc3nc(NC(=O)c4cccc(C(F)(F)F)n4)cn3n2)c(-c2ccc(F)cc2)n1 1772620930 JYSMHVFTOIBTHO-UHFFFAOYSA-N 481.413 4.602 0 1 JJAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772656064 UMACWEJWGGYMLA-FUHWJXTLSA-N 472.866 4.877 0 1 JJAF COc1cc(C(=O)c2cnc(-c3c[nH]c4ccc(Br)cc34)[nH]2)cc(OC)c1OC 1857571099 DEQSUXWEYVYPRZ-UHFFFAOYSA-N 456.296 4.577 0 1 JJAF CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCOC[C@@H]2CCCN2C)cc1 1857767638 NALVPJDLIXJZMX-QHCPKHFHSA-N 498.693 4.616 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356381825 BEFZAMRWPCMWFJ-VSAOCGMESA-N 477.667 4.876 0 1 JJAF COc1ccc(C=CC(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 2356744838 LQWHCYUNLJBWIK-MSLLRLGPSA-N 451.563 4.621 0 1 JJAF CCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OC 198397703 HKBTYIBENNZIFX-UHFFFAOYSA-N 466.603 4.632 0 3 JJAF CCNC(=O)NCc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1 1486258 VPSWTVZZYGIPIQ-BQYQJAHWSA-N 475.332 4.644 0 1 JJAF CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 4354784 PEHYSGGOOPZSFD-OAQYLSRUSA-N 455.599 4.500 0 1 JJAF O=C(CCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 13820587 FCKJJBUPRCAWSV-MHZLTWQESA-N 461.606 4.849 0 1 JJAF Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 26825116 HYWPVMQNTSVAPF-HHHXNRCGSA-N 499.611 4.823 0 1 JJAF Fc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 27642016 MDVMJTLZYBFBPA-UHFFFAOYSA-N 470.036 4.627 0 1 JJAF CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(Oc5ccc6c(c5)CCO6)ccc4c3=O)cn2)C1 36351576 QYECWQPAADDKLU-FQEVSTJZSA-N 469.541 4.723 0 1 JJAF Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc(F)c(Cl)cc1Cl 40872553 TZRRCKCJUKGBLW-UHFFFAOYSA-N 480.274 4.854 0 1 JJAF CN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4ccc5c(c4)OCCO5)CC3)s2)cc1 45188173 JFDLKLRHJCKDDE-UHFFFAOYSA-N 477.630 4.647 0 1 JJAF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153614 CYPFGCRWDOFGPU-CJFMBICVSA-N 456.590 4.956 0 1 JJAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nnc(Nc2ccc(Cl)cc2)s1 95595751 QWEVAWNNCYXTDU-UHFFFAOYSA-N 475.961 4.931 0 1 JJAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 101403124 FFZPNDJBLXYDHE-DAESXHAQSA-N 492.510 4.613 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccccc2Cl)cc1 103280937 DXBZTQHJPQIZCW-GOSISDBHSA-N 461.012 4.505 0 1 JJAF CCOC(=O)[C@@](C)(Cc1ccccc1)c1ccnc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cnn12 115649604 NQRCCEJGRLKTQC-NDEPHWFRSA-N 492.620 4.907 0 1 JJAF CCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 142561246 NDKRNZIJRIZOLY-NFBKMPQASA-N 485.477 4.692 0 1 JJAF CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@@H](C)/C=C/OC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 147282269 DDDUJNASCQCTDS-MXWWOFSUSA-N 463.574 4.763 0 1 JJAF in-vitro COCCOc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1 169696796 KVYQZIAMRWHCNO-JOCHJYFZSA-N 473.533 4.532 0 1 JJAF [C-]#[N+]c1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)O2)C2(CCC(NCC(F)(F)F)CC2)C3)c1 201211585 XBQBUSCMLVRITR-WVSXHZKHSA-N 469.511 4.886 0 1 JJAF COc1nc2c3c(cnc2cc1-c1c(C)noc1C)NC(=O)[C@H]3c1ccccc1OC(F)(F)F 214086747 WWSIFGSLYORAET-SFHVURJKSA-N 470.407 4.893 0 1 JJAF in-vitro C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccnc(C(F)(F)F)c2)cn1 226131869 CRWAIFFIPSZEKI-GDZNZVCISA-N 476.434 4.809 0 1 JJAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4[C@@H](C[C@]3(C)CC[C@]21C)OC(=O)[C@]4(O)CO 255197713 BCMTVQGVYZXGEF-CIKWVUGESA-N 486.693 4.916 0 1 JJAF CCOC(=O)[C@H](C)Oc1c(-c2ccc(OC)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O 473094058 VQIWNLBZLDYOMX-HNNXBMFYSA-N 468.502 4.719 0 1 JJAF CSc1sc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920812 ZBROIFPSGHQMHH-UHFFFAOYSA-N 458.030 4.551 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586938777 RDICZTXYLGVKIL-QFIPXVFZSA-N 469.998 4.723 0 1 JJAF O=C(O)[C@H]1[C@H](c2nc3cnc(Cl)[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012809 ZSZSGVRQIUOEDG-XQZBLHQUSA-N 497.380 4.588 0 1 JJAF Cc1ccc2c3c(c4c(nc13)CC(=O)[C@@H](n1cncn1)[C@@H]4c1ccccc1)-c1ccccc1C2=O 587096122 DNPNBWUPQSLPLG-QDPGVEIFSA-N 456.505 4.845 0 1 JJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2F)c1 587144405 VSUHFBYCKVRITG-UHFFFAOYSA-N 485.475 4.802 0 1 JJAF O=C1C[C@@H](c2nc3cc(Br)c(Br)cc3[nH]2)CN1Cc1ccc(F)cc1F 587148025 FCWAAEIMZCFWRP-SNVBAGLBSA-N 485.126 4.882 0 1 JJAF CCOc1ccc(-c2nn(-c3nc(C)nc(Cl)c3C)c(=O)c3ccccc23)cc1OCC 587669637 VEFZIBIPBALTNJ-UHFFFAOYSA-N 450.926 4.910 0 1 JJAF COCOc1ccccc1[C@@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587776330 WPDSQNBEAXBEOY-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587851737 IZHSCQGSFMXXNL-UZJPJQLHSA-N 478.387 4.529 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587866774 PBDWVTXAOWVZJD-IWENEADUSA-N 486.498 4.590 0 1 JJAF Cc1cccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)n1 653845424 WIKNSWJHSVLYSO-UHFFFAOYSA-N 498.004 4.938 0 1 JJAF Cc1cc2c(cc1F)[C@@](c1cccc(CN3CCOCC3)c1)(c1ccc(F)c(F)c1)NCC2 962146272 NNVLNWFNSMSICB-HHHXNRCGSA-N 452.520 4.682 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C=CC=CCC1=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962668108 BGPLSZXHAPTUSE-XMMPIXPASA-N 457.448 4.702 0 1 JJAF CCOC(=O)c1ccc([C@@]2(c3ccc(OC)cc3)NCCc3cnc4c(OC)cccc4c32)cc1 963039076 SZIBPYHGMVJLLU-LJAQVGFWSA-N 468.553 4.866 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C[C@@H](C)Oc3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2 963148389 ZMCYKQUENDPBGM-CHAGWJKLSA-N 462.521 4.538 0 1 JJAF COc1ccc2c(c1)[C@](C(=O)O)(c1ccc(Br)cc1)N(Cc1ccc(F)cc1)CC2 963302544 OERFQLLEBCGLMS-DEOSSOPVSA-N 470.338 4.983 0 1 JJAF O=C(O)[C@@H]1CCCC[C@@H]1C[C@@]1(c2ccccc2I)NCCc2ccc(O)cc21 963341965 PCYYDJLWMRGUBR-UQNRQAKVSA-N 491.369 4.667 0 1 JJAF N=C(N)Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(Cc3ccccc3)C(=O)O)c(Cl)c2)cc1 1772623437 YCNDBVHYSLOGCW-UHFFFAOYSA-N 494.935 4.504 0 1 JJAF COc1cc2c(NC3CCN(C)CC3)cc([C@@H]3CC[C@@H](C)O3)nc2cc1OCCCN1CCCC1 1857631425 BZJGYMRAKCPWJV-IBVKSMDESA-N 482.669 4.854 0 1 JJAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(CC(=O)[C@]12C)[C@]1(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]1CC3 2356411971 DHYNMMKCYKLJKR-BIMPCWQGSA-N 490.725 4.795 0 1 JJAF COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(C)ccc3C(=O)N12 61959422 CJOVNZCMKDDCOR-PUWQJRQGSA-N 454.526 4.704 0 3 JJAF NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 591101 XZPCSXAQYZGHKR-QPLCGJKRSA-N 452.558 4.704 0 1 JJAF CCCCc1ncc(/C=C2\C(O)=NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1 13743409 REEAQOCYIOBPQU-UDWIEESQSA-N 464.547 4.967 0 1 JJAF CCCCN[C@@H](C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C 28827382 SSZBTLPIKPHKPX-LIRRHRJNSA-N 466.598 4.647 0 1 JJAF CC(C)(O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-] 29037764 JFRDONMCKIEZHW-UHFFFAOYSA-N 476.598 4.709 0 1 JJAF CC(C)NCc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047360 FSUSFVCMFRSLFV-MHZLTWQESA-N 478.543 4.688 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 34358631 QAYJFCBUVMMOKG-QHCPKHFHSA-N 486.378 4.967 0 1 JJAF NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2Cc1cccc(OC(F)(F)F)c1 49033202 NVPJPSUHTOMDOG-UHFFFAOYSA-N 475.858 4.743 0 1 JJAF CN(C(=O)c1cc2c(s1)-c1ccc(C(=O)N3CCOCC3)cc1OCC2)c1ccccc1Cl 72173321 QKQKRXLTYHYXCA-UHFFFAOYSA-N 482.989 4.752 0 1 JJAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCCc3ccc(F)cc3)c2cc1OC 82130106 DFYOIZDEJWCQPD-NRFANRHFSA-N 496.583 4.751 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCc1ccccc1F 82213723 PQZOJIBAMCKZNO-JHAXWDIISA-N 480.624 4.934 0 1 JJAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1cccc(C(F)(F)F)n1)=NC2 96172457 MILZWVRPBGGAOJ-QAPCUYQASA-N 455.484 4.581 0 1 JJAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@H](NC(=O)OC)CC4)nc3cc2Cl)CC1 100423400 ZMCNDHKXQWQHCC-VVONHTQRSA-N 466.051 4.508 0 1 JJAF Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc32)c2ccccc2n1 103229617 ACOLVSIHXBAXKL-UHFFFAOYSA-N 468.444 4.759 0 1 JJAF COc1cccc(C[C@]2(O)C(c3cc(Cl)ccc3OC)=C(Br)C(=O)N2CC(C)C)c1 103259340 CPQPYTZKTSOVHE-QHCPKHFHSA-N 494.813 4.893 0 1 JJAF Nc1c2cnnc-2nc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 103617782 ODYOFEPBBPTXRD-UHFFFAOYSA-N 474.771 4.740 0 1 JJAF Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCCCN(C)C)c2)sc2ccc(Cl)cc12 114592962 UDDCJGZBQVGGJD-UHFFFAOYSA-N 467.012 4.772 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Br)cc2)no1 169690238 FDGSEFGKZDCADF-UXHICEINSA-N 479.286 4.648 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1ccccc1F 206782702 MJBAYXKUOCBPKE-HXUWFJFHSA-N 476.913 4.683 0 1 JJAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c2)o1 586923281 IPCQRDJFQTYYRY-UHFFFAOYSA-N 486.859 4.701 0 1 JJAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(OCc5ccccc5)cc4[nH]3)c2)o1 586923838 XSVITGHBOOTYRY-UHFFFAOYSA-N 474.542 4.728 0 1 JJAF Cc1ccnc2[nH]c([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587010723 NRSWAZWMBOUIKX-OSVOVVATSA-N 475.974 4.896 0 1 JJAF N[C@@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(Br)cc1F 587142927 RDJASYOPICYCRK-JTQLQIEISA-N 492.972 4.627 0 1 JJAF CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(Br)cc21 587324703 SUMXEBOFCSOYKH-ZJSXRUAMSA-N 482.305 4.915 0 1 JJAF CN1CCN(c2cc(Br)ccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587502493 LCVWEFACURYTBR-HSZRJFAPSA-N 455.396 4.786 0 1 JJAF O=C(COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)Nc1ccccn1 587575085 AJYJYWLEQJTXCZ-RPLLCQBOSA-N 468.465 4.508 0 1 JJAF NCCOc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587576165 GBAOOPATGPDWQV-LEAFIULHSA-N 453.494 4.635 0 1 JJAF C[C@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587588682 RIMHXFPVHRAMCM-KAHZROCGSA-N 459.498 4.914 0 1 JJAF CS(=O)(=O)c1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587607396 MJECHQUNDIANIV-SHQCIBLASA-N 472.518 4.701 0 1 JJAF O=C1N[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)Nc2scc(-c3ccccc3)c21 587616530 DIPYNRXROCLDIM-OYDLWJJNSA-N 470.506 4.633 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2[C@@H](Cc2ccccc2)C(=O)O)N1 587756224 RMYZVPACRSJBRR-YFYZNPQRSA-N 457.343 4.882 0 1 JJAF Cc1c(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587765401 TULBJVNZXLTQRU-PJUBBZNESA-N 495.437 4.589 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccc(S(C)(=O)=O)c2)N1 587850000 NWMAHQKXCCHOQP-NPMXOYFQSA-N 474.395 4.818 0 1 JJAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)sc2c1C(=O)N/C(=C\Cl)N2 587855745 VXDAEBNFRKHPPI-QJYXMSGLSA-N 470.795 4.949 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nc(C(F)F)c(Br)c1C 587869023 XQPUPKSOPUALQV-UHFFFAOYSA-N 494.218 4.518 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@@]4(C)c4ccccc4OC)[nH]c3c2)cc1 587932787 RDSYSSVNWIYDLA-NLFFAJNJSA-N 463.559 4.826 0 1 JJAF O=C(Nc1cnn(Cc2ccc(Br)cc2Br)c1)c1cc(-c2ccco2)on1 621476545 RINWPYDYDLGPFJ-UHFFFAOYSA-N 492.127 4.957 0 1 JJAF COc1cc(OC)cc([C@@]2(c3cccc(OC(C)=O)c3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962574376 USJUZKCBSVABAD-LBEKAKSKSA-N 491.584 4.815 0 1 JJAF CC[C@]1(c2c[nH]c(C(=O)NCc3cccs3)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962618152 CZUIDJQUPRSTOK-LMKMVOKYSA-N 453.608 4.553 0 1 JJAF Cc1cc(C)c2c(c1)CC(C)(C)C(=O)[C@]21N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962924869 ORKUWBWLVSQXRZ-PWUYWRBVSA-N 471.553 4.795 0 1 JJAF COc1ccc(C(=O)Nc2cc([C@]3(C)NCCc4c(Cl)cc(Cl)cc43)c(C)oc2=O)cc1 963108238 NCZVVRTZLRUSSL-DEOSSOPVSA-N 473.356 4.925 0 1 JJAF NC1=C[C@]2(C[C@H](c3ccccc3)C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963415326 LMAKTKLCMIDWTG-KGAWVNMSSA-N 477.564 4.935 0 1 JJAF CCCOc1c(OCC)cc([C@H]2c3c(cnn3C)CCN2C)c(Br)c1Br 963954323 JATNJVMTMCEKGG-SFHVURJKSA-N 487.236 4.710 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1Cl 1772615619 OJAZAEFTVWVWDE-QFIPXVFZSA-N 497.020 4.687 0 1 JJAF CN(C)[C@H]1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O 1857593673 AHGBTLWIVWTCMX-XMMPIXPASA-N 454.018 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COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169695605 QIXPGMREOHTNEW-GOTSBHOMSA-N 492.597 4.642 0 1 JJAF CN(C(=O)CCC(=O)O)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@@H]21 204977680 JKPCHHDKBOUMPX-LEDOBFOHSA-N 490.478 4.779 0 1 JJAF COc1cccc(F)c1CN1CCCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 205033948 UWDKFKAHAHTNCV-HXUWFJFHSA-N 473.552 4.557 0 1 JJAF O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccc(F)cc4)CC3)cccc21 206272731 CCHZUMWJDOCSOK-UHFFFAOYSA-N 493.604 4.609 0 1 JJAF C#CCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1 224606424 SKOJDDBDBVPSJH-VWLOTQADSA-N 491.490 4.912 0 1 JJAF C[Si](C)(C)CCOC(=O)[C@H]1[C@@H](C(=O)OCc2cccc(F)c2)[C@H]2C(=O)C[C@H]1c1ccc(O)cc12 299809123 HARHJEIXHQYICQ-RBVMOCNTSA-N 484.596 4.542 0 1 JJAF COc1ccccc1N1CCN(CC[C@H]2CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC2)CC1 473132773 WINCORQQCBUVCO-AFARHQOCSA-N 460.622 4.677 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cnc(C(F)(F)F)[nH]c-3n2)c1C=O 586968947 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COc1cccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1 146505061 QTAOZUSOARVDIK-UHFFFAOYSA-N 452.624 4.696 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C1 147107505 GYGFZWJSYNPMBL-QZTJIDSGSA-N 462.468 4.873 0 1 JJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696138 OTFZAARQPOJRMX-XZOQPEGZSA-N 462.571 4.763 0 1 JJAF CC(=O)n1c(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(O)c1Cc1c[nH]c2ccccc12 169730190 SXWGQALEGOZUMZ-UHFFFAOYSA-N 494.555 4.768 0 1 JJAF C[C@@H](/C=C1\C(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 238767058 XJCMCNILUZGERI-ZQFPUUIYSA-N 459.028 4.572 0 1 JJAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1 299866641 PGMLPBSJLOKGMO-UHFFFAOYSA-N 484.487 4.549 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(Br)cncc5[nH]4)[nH]c23)cc1 586953630 PJMSJXJWTDKVAI-UHFFFAOYSA-N 498.362 4.678 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(C(=N)N)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055825 NIKOIGQUONQJAP-IBGZPJMESA-N 470.360 4.719 0 1 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COC(=O)c1c(CNC(=O)c2ccc(F)c(F)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170229 OOMJWYNNKZDGIK-UHFFFAOYSA-N 482.870 4.639 0 1 JJAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cccc2ccccc12 96921387 CAIXROMHQVCLBQ-UHFFFAOYSA-N 467.598 4.874 0 1 JJAF Cc1nnc(C(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)o1 114676597 NTIWGYAIYKDWAV-FYSMJZIKSA-N 471.492 4.795 0 1 JJAF O=S(=O)(c1ccc(-c2nnn[nH]2)cc1)N(CCC1CC1)c1sc2ccccc2c1Cl 115235685 CRAXDCHHBXUQDF-UHFFFAOYSA-N 459.984 4.730 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H]1COc3ccccc3C1)CC2 143956770 MXPUIJZIFNRGQM-IBGZPJMESA-N 489.543 4.655 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nc(C)no1 169722955 ZZRBRBGJCLGUGH-UHOSZYNNSA-N 459.337 4.557 0 1 JJAF Cc1cc(-c2cnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)C(F)F)n3)nc2)ccc1F 226098637 WWYFVFJZLKWRGV-LBTNJELSSA-N 472.471 4.781 0 1 JJAF O=C(C[C@@H]1CC=CCCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 253809769 UKJMKJLWGIJYMN-UPVQGACJSA-N 483.008 4.884 0 1 JJAF 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O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1cc(Br)ccc1NC21CC1 587538559 BECQPJUBFZKRPO-WMZHIEFXSA-N 450.288 4.970 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCOc1cccc(I)c1 587567546 DIUIWCQCLBRBRV-ICSRJNTNSA-N 488.277 4.796 0 1 JJAF Cc1cc(Br)cn2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cnc12 587686680 XEHDIBJHNJWQEZ-BMLIUANNSA-N 453.153 4.930 0 1 JJAF COCOc1ccccc1[C@@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587776329 WPDSQNBEAXBEOY-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc2ccccc2c(=O)n1CCCOC(C)C 587871934 FOURUIBPVPSFEI-UHFFFAOYSA-N 450.514 4.602 0 1 JJAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c(Br)cnc(Br)c4[nH]1)(C3)C2 587949393 FDVKPOHIVCNVQB-IMWAJYHESA-N 469.177 4.636 0 1 JJAF CC(C)N1CCCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618009318 BCZBOHUTAMBJSG-UHFFFAOYSA-N 459.682 4.809 0 1 JJAF CC(C)CNC(=O)c1cccc2nc(-c3ccc(COC(=O)Cc4ccc(O)cc4)cc3)oc12 653818674 XXZNAXIGTOKOND-UHFFFAOYSA-N 458.514 4.872 0 1 JJAF COC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1)C1CCCCC1 653889460 CDUCTPJOMINZRB-VWLOTQADSA-N 495.551 4.547 0 1 JJAF CCOC(=O)c1ccc([C@@]2(c3cccc(C4OCCO4)c3)NCCc3cc(C)c(F)cc32)cc1 962144590 LLGPJDVFWJLLBD-NDEPHWFRSA-N 461.533 4.794 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(C(=O)c4ccccc4N[C@@H]3c3ccccc3)N12 962664708 KEQRSJJBXJZOMY-USOMCTOXSA-N 463.537 4.578 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(C)c(C)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962690502 AXMPDYWNIXFSLT-REWPJTCUSA-N 467.459 4.647 0 1 JJAF Fc1ccc([C@]2(Cc3ccncn3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962948585 AQBBOQWZPQSUDO-DEOSSOPVSA-N 457.471 4.772 0 1 JJAF CC(=O)Oc1ccc([C@@]2(c3c(F)cccc3F)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962982418 XOBGDBFOZAPERP-NTKDMRAZSA-N 493.840 4.713 0 1 JJAF COc1cccc([C@]2(c3ccc(Cl)cc3Cl)NC[C@@H]3CC(=O)N(C)c4cccc2c43)n1 963015750 AJSNTDFEHFSZHM-LFPIHBKWSA-N 454.357 4.742 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34CCNc3nc(Cl)ccc34)nc(Cl)nc21 963913774 DEVCBPFKDGACNZ-DEOSSOPVSA-N 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CN(C)[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772656675 PKAATSWJNNGZGG-KNQAVFIVSA-N 451.954 4.631 0 1 JJAF Cn1c(SCCCNC[C@@H]2C[C@H]2c2cc(F)ccc2OCCF)nnc1-c1ccccc1 1857595664 ABVUWVBSAIPHQT-AZUAARDMSA-N 458.578 4.845 0 1 JJAF CCCN1CC=C(c2cn(S(=O)(=O)c3ccc4cccnc4c3)c3ccc(OC)cc23)CC1 1857624851 DJSUFRKZKKRQFD-UHFFFAOYSA-N 461.587 4.934 0 1 JJAF O=C(NS(=O)(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1c1ccccc1)c1cccs1 1857769878 NMQFTMHFODMFMW-JWQCQUIFSA-N 487.606 4.842 0 1 JJAF CCC=CCCCCCCCCC[C@H](O)C[C@@H]1C[C@H](O)C[C@]2(C[C@H]3OC(=O)C=C[C@H]3O2)O1 2356430624 XHLDHGUHQGFPRV-XJFCOAMRSA-N 450.616 4.721 0 1 JJAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356563353 ZCMRWDBWJQLSDG-WQWGNBQJSA-N 450.704 4.771 0 1 JJAF COC(=O)[C@](O)(C[C@H](C)CCC=C(C)CCCC(C)=CCCc1ccoc1)[C@@](C)(O)C(=O)OC 2356599059 MHRVDVNDBGMQTP-VYCLJVNGSA-N 478.626 4.910 0 1 JJAF COc1ccc(Cl)cc1Nc1ncnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c12 4799575 IHJRMQXHNMDZCU-UHFFFAOYSA-N 467.016 4.826 0 3 JJAF aggregator O=C(Nc1cccc2c1C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O)c1ccccc1 3814228 ZVWREYPHISEIQV-UHFFFAOYSA-N 467.569 4.837 0 1 JJAF O=c1cc(NCCCN[C@@H]2CCNc3c(Br)cc(Cl)cc32)[nH]c2ccccc12 3925583 JAJMWNGCEUXRFG-QGZVFWFLSA-N 461.791 4.893 0 1 JJAF C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1N1CCN(C)CC1 13671611 HRFSIOJQIYPVAI-UHFFFAOYSA-N 475.355 4.696 0 1 JJAF Clc1nc(Cl)c2ncn(Cc3cccc(Cn4cnc5c(Cl)nc(Cl)nc54)c3)c2n1 28708037 FLOGFSCNYWSXQZ-UHFFFAOYSA-N 480.146 4.676 0 1 JJAF O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccccc2)cn1 28979523 BJIDMLCNZZKMIH-HSZRJFAPSA-N 477.973 4.639 0 1 JJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CS1 34637760 GZAFXIZAXLELIO-VMGNSXQWSA-N 482.690 4.696 0 1 JJAF COc1ccc([C@@H](C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC 45253525 ABGDCDADBTYYKP-NHCUHLMSSA-N 499.611 4.944 0 1 JJAF CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@@H]1CCc2c(cccc2OC)C1 45259051 ZLYZZQJTZBMSMX-XMMPIXPASA-N 458.650 4.635 0 1 JJAF Cc1cc(S(=O)(=O)Nc2nncs2)c(F)cc1Oc1ccc(Cl)cc1-c1ccnnc1 95581484 FBRWQMJWMLNFLS-UHFFFAOYSA-N 477.930 4.689 0 1 JJAF CCS(=O)(=O)NC[C@@H](C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 96283837 JGVQGSRFINOHGY-CJAUYULYSA-N 451.567 4.872 0 1 JJAF COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc(OC)c(OC)c2OC)cc1 102091795 XDOWODVGALDGBF-DEDYPNTBSA-N 475.501 4.858 0 1 JJAF CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/[125I])[C@@H]2CCc3cc(O)ccc3[C@@H]12 102781222 MUMXCGGTCNASPX-JFSGRKSCSA-N 466.376 4.943 0 1 JJAF COc1cc(Cl)cc(-c2ccc3c(c2)[C@@]2(C=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1 146791846 MNVSVDPEDMSTFY-NSBKXYHSSA-N 452.982 4.657 0 1 JJAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)/C=C/c1ccc(C(F)(F)F)cc1 169351534 MYAFDKYPDYIGGE-YAAVIUAOSA-N 464.480 4.689 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1nc2cc(S(C)(=O)=O)ccc2n1C 169722399 XXQFSFYMAAPFAL-NHCUHLMSSA-N 488.400 4.959 0 1 JJAF Cn1ccc(COc2ccc3nc(CC(C)(C)C(=O)O)n(Cc4ccc(Br)cc4)c3c2)n1 218038194 KHPJJAWLULSKSR-UHFFFAOYSA-N 497.393 4.813 0 1 JJAF COc1cc(-c2cnn(CCN(C)C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1 223690457 RYZHXIWLTSDXMA-UHFFFAOYSA-N 486.624 4.947 0 1 JJAF C=CC1=C[C@@H]2[C@H]3[C@](C)(O)CO[C@]45O[C@]67CCCC(C)(C)[C@@H]6CC[C@H]([C@@H]1C(=O)[C@]3(C(C)C)C4=O)[C@]25C7 238757111 DJMQPLZOLRNKTF-VWUPRRDASA-N 480.645 4.628 0 1 JJAF O=C(N[C@@H]1CCCCN(C[C@@H]2CCc3ccccc32)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 261079581 BMRYKEJDIAKWKW-BJKOFHAPSA-N 465.601 4.939 0 1 JJAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1 261187045 XUBHXUBGGLOIAW-WKILWMFISA-N 450.414 4.971 0 1 JJAF C[C@H](c1ccc(F)cc1)N(Cc1cccc(-c2nn[nH]n2)c1)C(=O)c1cnc2ccccc2c1 473111852 BKFVICRZSFOZNC-QGZVFWFLSA-N 452.493 4.958 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(C(F)(F)F)cnc4[nH]3)CC2)cc1 586955509 PYRIGKUXIQVGMI-UHFFFAOYSA-N 452.502 4.668 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586959473 KZIQQHZEGASIQI-GKCIPKSASA-N 473.982 4.697 0 1 JJAF Sc1nc(S)c2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2n1 586965530 LBVMWUGWIINXDX-UHFFFAOYSA-N 488.023 4.776 0 1 JJAF CN(C)CCOc1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587007863 PLHFVJISCXMQBF-UHFFFAOYSA-N 483.366 4.702 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(I)cnc3[nH]1)N2 587030372 CQAPUKBXHULRMX-DKBJHAQFSA-N 497.387 4.689 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Cl)c(Cl)nc4[nH]3)ccc2s1 587035592 WEDWANUZMZFTPR-UHFFFAOYSA-N 479.345 4.811 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354949 WDWVZNRATCXQLM-AQYHOGPUSA-N 450.462 4.603 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C=C(c4cc(OC)c(OC)c(OC)c4)Oc4ccccc41)[C@@H](C2)C3=O 587454717 WDMFJINWYRRVPE-HMILPKGGSA-N 472.493 4.797 0 1 JJAF COCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587540411 OHZBLTDMMVNHOR-OFNKIYASSA-N 471.303 4.883 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(CO)OC=C2OCc1ccccc1Cl 587546698 JZZMKTYPVOYWMI-JYFHCDHNSA-N 478.884 4.711 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575040 ADQPSWWMODPNJJ-JTJYXVOQSA-N 461.514 4.858 0 1 JJAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Cl)ccc21 587699008 PBQJTSGCJANRBS-FIKIJFGZSA-N 465.750 4.828 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)cc2F)N1 587737648 GEVGMWAVSMBHNB-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF COc1ccc(I)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587738224 LPQAVWJRHIFVDT-HUTHGQBESA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(N)c2)(c2ccc3c(c2)OCCO3)N1 587747710 RGNDGCLMKDLRLY-SHACYNPGSA-N 469.354 4.768 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O 587858132 DBNOCUSJVGLYHT-SZNDQCEHSA-N 492.359 4.572 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)NC2CC2)cc1 587860388 UZLQVODHTMTSQR-UHFFFAOYSA-N 452.363 4.686 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn(-c2ccccc2)c1C(F)(F)F 587868850 UXDCORNXKMNKOI-UHFFFAOYSA-N 481.356 4.866 0 1 JJAF COc1ccc2c(c1OC)[C@]1([C@H]3CC[C@H](C3)[C@H]1CN1CCCCC1)N(C(=O)c1ccccc1N)CC2 963150672 GMQZDCKMRHFKFG-UPCYQQHISA-N 489.660 4.712 0 1 JJAF C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1ccc(-c2cc(Cl)ccc2Br)cc1=O 1772573593 XJQGLUHBEAPGGL-LBPRGKRZSA-N 475.726 4.829 0 1 JJAF N=C1CCC(F)(F)[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N1 1772585518 SCASMRHOWHFBAH-SFHVURJKSA-N 477.231 4.692 0 1 JJAF CN1CCc2cc(F)c(COCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O 1772617850 WAJUKWCONSQXQF-UHFFFAOYSA-N 481.637 4.788 0 1 JJAF NC(=O)c1cc(NC(=O)c2cc(-c3cccc(CC(F)F)n3)ccc2Cl)n(-c2ccccc2)n1 1772636562 FEXWVJCHYHKQCY-UHFFFAOYSA-N 481.890 4.747 0 1 JJAF CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccccc2F)CC1 1857772309 VQRXNIXAFNYVSA-UHFFFAOYSA-N 466.553 4.733 0 1 JJAF CCCCCCN1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccccc1 61923866 ASBAAHGSPQATQX-ZNZIZOMTSA-N 462.594 4.564 0 3 JJAF CCOC(=O)[C@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1C1CCCCC1 205858568 MTSZJTCMRSIYJE-HXUWFJFHSA-N 472.590 4.858 0 3 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 769490 KXLBLYGCCPCPJI-BDYUSTAISA-N 475.564 4.741 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCc2ccccc2OC)c1 771895 JJINICVDAXVSHR-AHKZPQOWSA-N 474.557 4.901 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4079169 CKCVKKNPBWRJMD-ZCYQVOJMSA-N 481.955 4.962 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)N=C3C[C@H](C)[C@H](C(=O)OC)C(O)=C32)ccc1O 4146895 VJTDXLDFXVLRFL-RUGRQLENSA-N 471.550 4.586 0 1 JJAF C[C@H]1C(O)=C(C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1 18066184 KGJMRHPWMFBOSE-SFHVURJKSA-N 466.534 4.677 0 1 JJAF C[C@@H](O)[C@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927047 RFFDKCHSEPZTDT-JIPXPUAJSA-N 466.572 4.811 0 1 JJAF COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1 29037713 KAXIWCWRYDCUJX-UHFFFAOYSA-N 471.410 4.615 0 1 JJAF c1ccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)[C@@H]3c3cccnc3)CC2)cc1 31829932 DBYIMKGTQOEJFO-LJAQVGFWSA-N 451.618 4.723 0 1 JJAF O=C(COc1cccc(Cl)c1)N[C@@H]1CCCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1 40422523 GHUKLTCOUXCITL-HXUWFJFHSA-N 492.929 4.704 0 1 JJAF O=S(=O)(CCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 40505961 ABUYIZYPCIAYGQ-UHFFFAOYSA-N 485.596 4.777 0 1 JJAF c1ccc(CNc2nc(NCCc3c[nH]cn3)nc(NCc3cccc4ccccc34)n2)cc1 45227649 WSZHXBPBIBSWSO-UHFFFAOYSA-N 450.550 4.627 0 1 JJAF COc1ccc(CCNc2cc(Oc3cccc(NC(C)=O)c3)ncn2)cc1Br 82067437 BACAYEFEHZKNMA-UHFFFAOYSA-N 457.328 4.653 0 1 JJAF Cc1cnc(Nc2c(F)cccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 87613020 HGUIWRMSLWRHDM-HXUWFJFHSA-N 483.906 4.919 0 1 JJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cc(F)cnc34)CC2)[C@H]1c1ccccc1 101678598 NKPDQKILCAOJCZ-YYDVJCTNSA-N 462.525 4.782 0 1 JJAF C[C@@]12CC[C@@H](COC(=O)c3ccccc3)[C@](C)(CCc3ccoc3)[C@H]1C[C@@H](O)C=C2C(=O)O 103227588 KRLNRFUNUIQBKJ-SNSAYHBYSA-N 452.547 4.884 0 1 JJAF CCOc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC)cc(Br)c1OC 103887390 NXWRNHBVVDIJGS-GOSISDBHSA-N 450.329 4.838 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 104550835 PSFIYYRCPKUSEH-QKORMCTISA-N 486.653 4.531 0 1 JJAF CCCCCCNC(=O)c1nc(-c2ccccc2)oc1Cc1ccc(OP(=O)(O)O)cc1 118774030 RPJSTALJIXXUJK-UHFFFAOYSA-N 458.451 4.714 0 1 JJAF C/C=C(\C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118937113 GQSRIBUSVVSLSQ-YFIVJVDWSA-N 462.715 4.937 0 1 JJAF endogenous,in-man O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)CCCc1ccc(F)cc1 206935354 FSMJGFMVCVEXGV-QHCPKHFHSA-N 488.968 4.896 0 1 JJAF COc1cc(C)cc(OC)c1-c1cc([C@@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 219451544 KYKAFYREWOZBFJ-MRXNPFEDSA-N 450.413 4.996 0 1 JJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 261145789 NUUCRVJEHQBAKP-IFIQJAMBSA-N 491.669 4.860 0 1 JJAF CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Br 299829908 MVDLOWDPKHHEJH-UHFFFAOYSA-N 492.235 4.586 0 1 JJAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299880457 MHSGJDXAVHLQDN-FEFGMTLVSA-N 456.627 4.647 0 1 JJAF CCCCCOc1cc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2cc1Br 586944937 SIUFFXGKOBEGLB-UHFFFAOYSA-N 470.389 4.512 0 1 JJAF COC(=O)c1cc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc2cc1OC 587017703 PKSYIOMGCIXVDK-UHFFFAOYSA-N 464.366 4.896 0 1 JJAF CCOC(=O)Cc1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1 587112544 AILUQNRWUNIJMX-UHFFFAOYSA-N 451.470 4.559 0 1 JJAF Cc1cc(F)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc2c1 587172264 DUXIMDWEACNKOS-OAHLLOKOSA-N 463.532 4.784 0 1 JJAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337450 PKVXEMAJJBGOCG-LBNVMWSVSA-N 466.468 4.543 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(OC)cc1 587479970 KFHUCBUUGDIZOK-VSGBNLITSA-N 490.508 4.788 0 1 JJAF CN1CCN(c2cc(Br)ccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587502496 LCVWEFACURYTBR-QHCPKHFHSA-N 455.396 4.786 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544782 NYBDFJDNHCOQJP-RDPSFJRHSA-N 487.291 4.688 0 1 JJAF CCOC(=O)c1c([C@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]c2c1c(Br)cc1n[nH]cc12 587623336 FQGQEOZHJKNVDP-NSHDSACASA-N 477.359 4.708 0 1 JJAF O=C(c1ccn(COc2ccc(Cl)cc2)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656893 KKXUTEXUIUXINX-UHFFFAOYSA-N 474.879 4.778 0 1 JJAF COc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl 587691396 FLSZUFLLTINJRQ-YBTHPKLGSA-N 456.739 4.893 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)cc2C(=O)O)N1 587738217 LNRGMVBVEQHIFH-PWJLMRLQSA-N 490.110 4.515 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3n2CCN(C(=O)OC(C)(C)C)C3)N1 587771992 MSAPDMOMBDMDLO-XCLFUZPHSA-N 464.379 4.764 0 1 JJAF Cc1ccc([C@]2(C[C@@H](C(=O)O)c3cn(C)c4ccccc34)NCCc3nc4ccccn4c32)cc1 962988455 OGFSLHBJYUPIIJ-MNNSJKJDSA-N 464.569 4.782 0 1 JJAF Cc1ccnc2c1CCN[C@]2(C)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 963078724 YRVUNQQSLTUTOT-PSBQKCBYSA-N 452.683 4.886 0 1 JJAF Cc1c([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccn2c1C(=O)c1ccccc1 963216770 AJKZJWJHZCEBDU-BVAGGSTKSA-N 461.521 4.715 0 1 JJAF COc1cc2c(cc1OC)-c1nc3ccc(Cl)cc3c(NCCCN3CCOCC3)c1C2 1857553679 DCWSHORITNQVPH-UHFFFAOYSA-N 453.970 4.611 0 1 JJAF C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(=O)OC)Cc1ccccc1 1857650925 RYHDVPSSHXBNML-VAWYXSNFSA-N 454.320 4.887 0 1 JJAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@@H]2CCC[C@@H]12 1857757646 CZPLLQFPEKLFCE-WHSBFGAESA-N 462.546 4.909 0 1 JJAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)nc1)c1ccccc1 1911585181 POUKDKKYCKGLSE-RQZHXJHFSA-N 493.567 4.653 0 1 JJAF Oc1cc(O)cc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H]2c2ccc(O)cc2O[C@H]3c2ccc(O)cc2O)c1 2356674876 XIXZNYHEKVCUNJ-DALQOBCZSA-N 486.476 4.772 0 1 JJAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCC3)c3nc(-c4ccsc4)sc3C[C@@H]12 2356741747 OXJRMNAHRVBBRO-WJJQBRBUSA-N 474.692 4.736 0 1 JJAF Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1 61944532 WLYSEVULBDLAGM-UHFFFAOYSA-N 463.541 4.927 0 3 JJAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 789135 RIAYLDFRUWLKRB-OZXSUGGESA-N 491.632 4.753 0 1 JJAF CCCc1nc2c(C)cc(C(=O)OC)nc2n1Cc1cc(Br)c(O)c(Br)c1 1482990 IAIUZFCPCKFKRG-UHFFFAOYSA-N 497.187 4.758 0 1 JJAF COc1cccc(Cn2nc(C(F)(F)C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2O)c1 1485368 XAZGCDVJQZBZNN-UHFFFAOYSA-N 456.367 4.619 0 1 JJAF COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1 14020727 CUWYXEKZVGDQDJ-SANMLTNESA-N 456.546 4.883 0 1 JJAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3ccc(C)cc13)CC2 28013486 YUGQCYRCEHFOJN-UHFFFAOYSA-N 466.647 4.719 0 1 JJAF CCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 28766165 BZLCOWNANNAQCY-HSZRJFAPSA-N 455.595 4.919 0 1 JJAF CCCc1c(OCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O 29488007 SIBZHNMCNGRGOD-QHCPKHFHSA-N 484.545 4.766 0 1 JJAF COc1cc(C2=NO[C@]3(CCCN([C@@H](C)c4ccc(F)cc4)C3=O)C2)ccc1-n1cnc(C)c1 43207680 YURKUJLYRADTIH-HFJWLAOPSA-N 462.525 4.575 0 1 JJAF COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccccc3OC)n2)cc1 45335036 ZEOJOGLKLMOQHX-QHCPKHFHSA-N 477.609 4.922 0 1 JJAF C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc3c(c2)CCC3)c2ccc(F)cc21 58591496 DQZHCNKUYUSJII-IWIPYMOSSA-N 487.556 4.892 0 1 JJAF O=c1cc(-c2ccc(OC(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1 59081592 VDVLWPLCWZWLLF-UHFFFAOYSA-N 468.479 4.849 0 1 JJAF CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1 63539884 QDMKHRICOLBXIP-UHFFFAOYSA-N 462.406 4.759 0 1 JJAF Cc1cccc(CNC(=O)[C@H]2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1 71331177 KTZOPPLFULGANJ-VWLOTQADSA-N 452.558 4.769 0 1 JJAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1sccc1C 72114805 QVLDJIURFYQAEX-HXUWFJFHSA-N 480.659 4.819 0 1 JJAF FC(F)(F)c1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ncnc7[nH]cnc67)cc5[C@H]43)[nH]c2c1 72291416 VIHOLRDHXHCYBI-BQFCYCMXSA-N 450.380 4.682 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCc3ccccc3)c2cc1OC 82127081 ARKXLSHLPKPOCO-UHFFFAOYSA-N 455.562 4.586 0 1 JJAF CC(C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1 95591884 FAIBUIFXFHIPFJ-RNCFNFMXSA-N 470.781 4.734 0 1 JJAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cccc(Cl)c3)cc2)cc1 100099387 XZTQYRJIUGWGFQ-QEIWAGNOSA-N 474.992 4.681 0 1 JJAF CO[C@H]1CC[C@H](n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1 102923716 NDFKHRWYNVKHBS-SLFFLAALSA-N 490.670 4.595 0 1 JJAF COC(=O)/C(=C/c1ccc(O)cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 103169261 OYRKOXNHUAMDLS-DZSAKIAFSA-N 475.522 4.792 0 1 JJAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2)S(=O)(=O)CC1CC1 143188525 FIWYYRPORFLQIE-XUZZJYLKSA-N 497.488 4.644 0 1 JJAF O=C1Nc2ccc(Cl)cc2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 169565507 CSRIZMMFLXRFEH-UHFFFAOYSA-N 469.836 4.945 0 1 JJAF COCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695460 AENGQZHQZJXESW-GOTSBHOMSA-N 463.555 4.896 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)ccn2)CC1 169703823 MBGHWLGJPXGTNW-OYRHEFFESA-N 474.049 4.595 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(-c3cc(F)ccc3OC(F)F)nccc2c1 225114533 GMIWYKGKEBAQII-UHFFFAOYSA-N 451.451 4.900 0 1 JJAF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 253681743 DNNHVBUQDMNFSK-BKZBBRBJSA-N 452.407 4.664 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/C/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]3O)[C@@H]2C)CC=C1C 255209536 FNEROPUOWZVKNI-VGQPYYBOSA-N 487.681 4.754 0 1 JJAF O=C(CCCCNC(=O)c1cc(-c2ccc(O)c(C(=O)O)c2)cs1)Nc1nc2ccccc2s1 299828690 RTXJKMDETOWXDD-UHFFFAOYSA-N 495.582 4.967 0 1 JJAF CC(C)CN(C)c1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299878369 IXGDHUOPUGZMBO-DESBSMFKSA-N 465.598 4.945 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Br)ccnc3[nH]2)C[C@@H](C)O1 586969111 SWDJNABMSAPBIJ-CHWSQXEVSA-N 485.411 4.570 0 1 JJAF CN(C)CCOc1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028419 XXLLZQZUPICYMA-YSZBQJHXSA-N 452.624 4.640 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587035504 QUPGZXHUBZIXEC-IBGZPJMESA-N 459.980 4.935 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)c1 587050226 WOFQQRVRGLNWBN-UHFFFAOYSA-N 477.348 4.966 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCCC[C@@H]4C(=O)O)cc3)nc3cccc1c23 587209941 XYRYXWPAVRLRPN-RUZDIDTESA-N 498.560 4.741 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(OC(F)(F)F)cccc32)[C@@H]1c1ccc(F)cc1 587326102 AFMSLGISCWGMOZ-XMSQKQJNSA-N 459.351 4.636 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)CC[C@H]1C(=O)OCC)CC2=O 587474494 HNOJUTKAARPOHN-RBISFHTESA-N 495.572 4.661 0 1 JJAF Cc1cccc2nc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(Br)n12 587542073 FJVYCIVVKFSSFM-UWJYYQICSA-N 451.276 4.814 0 1 JJAF Cc1noc2nc(C3CC3)cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c12 587657126 WABXYVCEPUIPSD-UHFFFAOYSA-N 458.424 4.752 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)CN3CCCCCC3)c(=O)c3ccccc23)c(O)c1 587667534 NVODTIDAHMTRTR-HXUWFJFHSA-N 476.621 4.768 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc(I)c2)N1 587737704 GPBMHVMXFRHUTK-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587757591 ABULYRCPDBQHHD-QKFKETGDSA-N 459.359 4.804 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2CCN(CC(=O)OCc3ccccc3)CC2)N1 587771648 WIKVINRRCZCNMR-FYSMJZIKSA-N 475.402 4.619 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587799453 ZIERWMFXXHXXPT-ZSEKCTLFSA-N 467.342 4.936 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(Br)c3c2OCCO3)N1 587855417 VOHOUGOGQYRUJE-JVXZTZIISA-N 463.166 4.807 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 587860521 ZCJJNENPIREKRU-UHFFFAOYSA-N 496.416 4.975 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962759553 CAARBEFFKYVJDU-REWPJTCUSA-N 469.450 4.978 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]3(C)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C 963035268 MXOOXQCYKVAAAP-HSZRJFAPSA-N 453.468 4.561 0 1 JJAF COc1ccc([C@@H]2NCCc3c(C(=O)O)cccc32)cc1CN1CCCC[C@H]1c1cccnc1 963121185 JROHCJZAZFOCGH-BDYUSTAISA-N 457.574 4.751 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1cnn(-c3ccccc3F)c1C)N(C(=O)c1ccccc1N)CC2 963163105 ZEGHWPLECJKMDQ-SANMLTNESA-N 486.547 4.707 0 1 JJAF COC1=C(c2ccccc2)Oc2cc(OC)ccc2[C@]12N[C@H](C)Cc1c(OC)ccc(OC)c12 963641720 XMXNQGIYOCWMFE-JYRCXFKTSA-N 459.542 4.898 0 1 JJAF C=CC(=O)N(C)c1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772571542 ZUKLWMMHDKSDMF-XMMPIXPASA-N 493.567 4.995 0 1 JJAF CC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccn2)c2cnccc21 1772572989 KBZKYEQCBWUSES-UHFFFAOYSA-N 496.489 4.590 0 1 JJAF O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1cc(C(F)(F)F)nc2ccccc12 1772601301 OHQWRZYGQVKDHQ-UHFFFAOYSA-N 496.493 4.805 0 1 JJAF CCCc1[nH]nc2c1[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(nc3c(c1N)CCCC3)O2 1772621765 VQRRUJDEVMQJEL-LJQANCHMSA-N 450.539 4.530 0 1 JJAF CC1=C[C@H](O)[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O 2356326555 YFYJFZURUNKVJA-YWMZSILQSA-N 496.644 4.567 0 1 JJAF CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCO[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O)CO 2356334670 LJSMEPMKRGALRR-ISKFKSNPSA-N 480.598 4.750 0 1 JJAF C[C@H](CCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356401629 KOWFSBKIGJUBRC-IHUMYHPNSA-N 473.566 4.576 0 1 JJAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 777540 NLDCORYNDLHFSY-QHCPKHFHSA-N 481.662 4.930 0 1 JJAF CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2C(F)(F)F)CC1 13441114 TYGCRUSCHGBIBW-VCZNOJSUSA-N 459.516 4.955 0 1 JJAF COc1cc([C@@H]2OC=C(c3cc4cc(O)c(C(C)=O)cc4o3)C[C@H]2COC(C)=O)ccc1O 14680361 LRCVZTUZPOPXCV-BVZFJXPGSA-N 452.459 4.737 0 1 JJAF biogenic COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1cccc2ccccc12 27519693 ICPWQNURJPTVSL-VCMDODSVSA-N 491.591 4.968 0 1 JJAF C[C@@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CCCN)C(=O)O)C1=O 27767703 LLGYTUNLYBZOPN-JFJYTDJESA-N 456.608 4.931 0 1 JJAF CC(C)(C)C(=O)c1ccc(C(=O)N(CC(=O)O)C(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1 29390951 XVENYLJDRWUFMO-UHFFFAOYSA-N 451.519 4.511 0 1 JJAF COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](CO)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C 38802914 RYABBEKWQZSZSG-OYRDERLMSA-N 474.623 4.514 0 1 JJAF COc1ccccc1[C@H](CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 40504530 ZCWWIZSJJLGMGW-QFIPXVFZSA-N 471.992 4.974 0 1 JJAF O=C(Cc1cc(=O)oc2cc(O)ccc12)N1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1 45191025 AMFFFFAIMZLXFO-UHFFFAOYSA-N 499.611 4.641 0 1 JJAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)CCc4ccccc4)cc3)CC2)c1C 53151236 YMQPVKKJRCHZBY-HHHXNRCGSA-N 472.629 4.681 0 1 JJAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1 84671707 DOVXBLIHDMNTJS-DODVEZHKSA-N 450.623 4.780 0 1 JJAF Nc1cc(Cl)cc(Cl)c1S(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(F)(F)F 88265374 DCRMRSLJFCGKKG-HNNXBMFYSA-N 452.285 4.509 0 1 JJAF O=C1N[C@H]2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)[C@@H]2N1 89469574 PLGWUMURZLHGNO-CCDWMCETSA-N 479.650 4.559 0 1 JJAF CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1 98083763 KCLZZQTXNVPFIK-UHFFFAOYSA-N 469.578 4.958 0 1 JJAF O=c1c2c(oc(O)c1[C@@H](c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 100044685 FKTMHPFYSWFORA-XMMPIXPASA-N 479.598 4.915 0 1 JJAF CCO[C@@H]1C[C@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904235 QEPUHWQDZRVJLO-ZWKOTPCHSA-N 476.531 4.656 0 1 JJAF Cn1nc2c(c1Cc1ccccc1Cl)-c1nc(Nc3ccn(Cc4ccncc4)n3)ncc1CC2 169702308 YFHZBLQXRSOWFP-UHFFFAOYSA-N 482.979 4.603 0 1 JJAF COc1ccc(CC[C@]2(C3CCCC3)CC(=O)[C@H](Sc3nccn3C)C(=O)O2)cc1Cl 169719621 GSYPNUIGLKNSBT-NZQKXSOJSA-N 462.999 4.621 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)C(F)(F)F)n1)c1nc(-c2ccc(Cl)cc2)no1 217425064 VWTGBFKWGWEASC-UHIISALHSA-N 482.850 4.877 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccccc2)CNc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21 299837724 PHRLNUFPRBBYSI-DEOSSOPVSA-N 466.463 4.884 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299877175 GUVFTZOTMZXVKL-GZGNHOFSSA-N 482.939 4.819 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cc2)c1C 586946695 CISATYNVDLHDNH-UHFFFAOYSA-N 457.458 4.969 0 1 JJAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1SCC(=O)O 587369728 OEUNVGBJBWLISO-UKILVPOCSA-N 468.502 4.991 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1ccc(I)cc1Br)[C@@H](C2)C3=O 587427181 HJNCZPDLCWDXBK-YVEFUNNKSA-N 471.088 4.551 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(CN1C(=O)c4c(sc5c4CCCC5)N/C1=C/Cl)[C@@H](C2)C3=O 587453614 RMFRKYODTSVTKB-SMJOGNNFSA-N 470.978 4.747 0 1 JJAF C[C@@]1(c2cnc3[nH]cc(I)c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571860 RUECCNYBDODSPO-AVRDEDQJSA-N 498.276 4.750 0 1 JJAF CS(=O)(=O)c1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604981 ALTKNWZASRSDAW-RPLLCQBOSA-N 472.518 4.701 0 1 JJAF O=C(O)CCC(=O)Nc1c(-c2ccccc2Cl)[nH]c2c1c(Br)cc1n[nH]cc12 587621344 BJCCTSGENYZNRT-UHFFFAOYSA-N 461.703 4.930 0 1 JJAF Cc1nn(C)cc1-c1cc(C(F)F)nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587655786 QVTWCLJSDVSQLY-UHFFFAOYSA-N 480.425 4.767 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3nc(O)c4c[nH]nc4n3)c(=O)c3ccccc23)c(O)c1 587663740 OLSUXTVDROGGNW-UHFFFAOYSA-N 499.575 4.537 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715777 SKHYLGIIOGBOAE-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587717262 KQCADQHRDAXFFE-DGIBIBHMSA-N 489.154 4.831 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)OCO3)(C(F)F)N1 587723428 WWASFUUQMDTDLU-SBKAZYGRSA-N 456.258 4.585 0 1 JJAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587771510 TXHRJRVFUWHSDI-WNHYQHMGSA-N 499.421 4.670 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587857322 ZTAWOFQDSZBYKE-JCQPUDPBSA-N 486.410 4.720 0 1 JJAF Cc1ccc2c(c1)[C@]1(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N31)c1c(cccc1C(=O)O)O2 962669895 PPSGGDUDNQVHJT-URLMMPGGSA-N 480.520 4.738 0 1 JJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc3cc4c(cc3nc2Cl)OCCO4)N1 962694698 HPMSTKKAJVLXGJ-VQIMIIECSA-N 482.817 4.506 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc(CN3CCC3)cc2)(c2ccccc2C(F)(F)F)N1 962900593 JACHPEBXXDDXNO-AZGAKELHSA-N 484.493 4.941 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2csc(-c3ccc4c(c3)OCO4)n2)N1 962929293 SXSKKLSWAFLUGG-RDPSFJRHSA-N 488.521 4.725 0 1 JJAF CCCCCC[C@]1(CC2OCCO2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963151792 HLDWUTZWPZNHJO-NDEPHWFRSA-N 482.621 4.913 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ncc(C(F)(F)F)s1)N(C(=O)c1ccccc1N)CC2 963153260 KKMSCBSTVKLSTO-IBGZPJMESA-N 463.481 4.549 0 1 JJAF Cc1cccc2c1[C@@](c1cccs1)(c1nccn1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905100 VXPUEXGPOSIRSJ-CJAUYULYSA-N 467.591 4.718 0 1 JJAF CC(C)[C@@H](NC(=O)c1cc(F)c(F)c(F)c1)c1nc(C(=O)NC2CCC(F)(F)CC2)cs1 1772571083 YNCQEDZXESCZKL-QGZVFWFLSA-N 475.483 4.995 0 1 JJAF COc1ccccc1-c1c(-c2ccncc2)nnn1CC(=O)Nc1ccc(-c2ccccc2)cn1 1772636333 AYDJIXJDJWBLKC-UHFFFAOYSA-N 462.513 4.716 0 1 JJAF CNC(=O)c1ccc(Oc2cc(NC(=O)N3CC[C@@](O)(CC(C)C)C3)cc(C(F)(F)F)c2)cc1 1857534352 RDVOSWWIZFQZTD-HSZRJFAPSA-N 479.499 4.872 0 1 JJAF COc1cc2c(=NC3CCN(C(C)C)CC3)nc(C3CCCCC3)[nH]c2cc1C1CCNCC1 1857582487 ZZBKSAODRXUWMW-UHFFFAOYSA-N 465.686 4.860 0 1 JJAF COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)O)C=C[C@@]23C(=O)OC)cc1 1857633488 WALFWKUGOILKHO-ZYQBFALBSA-N 458.938 4.846 0 1 JJAF CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4F)cc(=O)c3c2)CC1 1911581410 XDPBKJHNKLZSPE-UHFFFAOYSA-N 456.517 4.930 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356343893 WMPQMBUXZHMEFZ-LDKLXIKSSA-N 459.675 4.821 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(O)C5=CC[C@]43C)[C@H]2C1 2356695788 WYJAKKNMIDWZKG-QTRVDEFSSA-N 472.666 4.849 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4154507 GJSFHPKVAJMOSJ-OROMBRFGSA-N 497.595 4.629 0 1 JJAF N=C(N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NCCc3ccccc3)c2O)cc1 13527439 BMKZZNQBNUXUQB-UHFFFAOYSA-N 478.596 4.857 0 1 JJAF CN(CCc1ccccc1)C(=O)Cn1cc(CCC(=O)O)c2cc(OCc3ccccc3)ccc21 13758665 ZHXMSWBIBLYPKE-UHFFFAOYSA-N 470.569 4.939 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@@](CCc3c[nH]cn3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 13863255 DFAQHFYOQRXCPI-RDGATRHJSA-N 458.624 4.512 0 1 JJAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N12 15954302 RSDTUKGKUJXJSC-IRPSRAIASA-N 497.570 4.633 0 1 JJAF biogenic CCCOc1c(NC(=O)N(C)O)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC 27720078 INTBCVQSXXPZPS-RTBURBONSA-N 490.553 4.956 0 1 JJAF O=C(CCN1CCN(c2ccccc2)CC1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 40408148 SWMOFOMRSJTCSM-UHFFFAOYSA-N 450.652 4.762 0 1 JJAF CC(=O)O[C@H]1O[C@@H](C2=CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 40896858 RVWQZLJUVIFAOY-JUTZACTFSA-N 460.611 4.741 0 1 JJAF Cc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 53151255 JEEAPPYCETWERX-SANMLTNESA-N 472.629 4.681 0 1 JJAF O=C(CCc1ccc(CN2CCCC2)cc1)Cn1cnc2sc(-c3ccccc3)cc2c1=O 73220821 PIEQKOOCFZEMRJ-UHFFFAOYSA-N 457.599 4.923 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2Cc2ccccc2Cl)cc1C 82191717 JXKVDRKRQQADEJ-KRWDZBQOSA-N 475.980 4.702 0 1 JJAF Cc1nc2ccccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)n1 95594445 QZUOMSDDYTXEPH-UHFFFAOYSA-N 467.508 4.685 0 1 JJAF Cn1c2c(c3cc(S(=O)(=O)c4cc(C(F)(F)F)c5[nH]ccc5c4)ccc31)[C@@H]1CC[C@@H](C2)N1 100632983 YAECVNZVMYLQPZ-UGSOOPFHSA-N 459.493 4.860 0 1 JJAF c1ccc(CNc2nc(Nc3ccc(-c4nc5ccccc5o4)cc3)nc(N3CCOCC3)n2)cc1 103198055 VOUFGLZYWKMVGV-UHFFFAOYSA-N 479.544 4.872 0 1 JJAF COC(=O)c1ccccc1S(=O)(=O)N[C@@H]1CCCCCCCCCCC(=O)O[C@H](C)CC1 103218235 OKPCIFSVBPWUQB-WOJBJXKFSA-N 467.628 4.747 0 1 JJAF COc1cc(F)c(S(=O)(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)c(C(F)(F)F)c1 103235440 QFIHIGRKMUJUEL-UHFFFAOYSA-N 479.839 4.502 0 1 JJAF CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3cc(Br)ccc32)cc1 114899885 VUNZTLUHGGDOCD-UHFFFAOYSA-N 490.467 4.512 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)c1ccnc2ccccc12 116880264 IQGWEXBXERIPCR-SZPZYZBQSA-N 483.616 4.877 0 1 JJAF CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCNCC5)cc4)c3)c(OC)cc21 169711488 QOKJYTOYRMCRKK-UHFFFAOYSA-N 499.571 4.744 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299876567 FXNWFSFLRHBVCD-CMFIIPQUSA-N 452.595 4.824 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299879109 KGBGSRVEXCKQAM-YFNKSVMNSA-N 484.593 4.576 0 1 JJAF CCOC(=O)[C@H](C)Oc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C 473108204 LFOIYFOCCRCGKG-HNNXBMFYSA-N 468.502 4.719 0 1 JJAF CCOC(=O)[C@@]1(c2ccncc2)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586987975 JKKGVFBMUMVUGT-NDEPHWFRSA-N 450.494 4.537 0 1 JJAF CCOC(=O)Cc1ccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587033270 YDEDFWICVPBUTP-OMJMQIJPSA-N 456.593 4.795 0 1 JJAF COC(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2c1 587130840 YDNNUNPGCKWQLC-UHFFFAOYSA-N 491.502 4.666 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587181818 FEEHFHLOMRULME-SNVBAGLBSA-N 489.155 4.831 0 1 JJAF 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C=CC1=C[C@@H]2[C@H]3[C@](C)(O)CO[C@]45O[C@]67CCCC(C)(C)[C@@H]6CC[C@](C1)(C(=O)[C@]3(C(C)C)C4=O)[C@]25C7 73198737 FOQBZJXMAZZAIA-NQWLPLNFSA-N 480.645 4.772 0 1 JJAF Nc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82075462 CBWDNAQKGRFXMU-SANMLTNESA-N 490.563 4.735 0 1 JJAF CC(=O)N1CCN(c2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccc(F)cc3)n2)CC1 82164482 AKTACAZODMTUEL-UHFFFAOYSA-N 457.509 4.582 0 1 JJAF C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1 84711728 KENGBVSLKJUYEK-UHFFFAOYSA-N 494.914 4.631 0 1 JJAF CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(C3CCCCC3)C3CCCCC3)CC1)OCO2 95589954 UEWHOKYHXKPIIU-UHFFFAOYSA-N 483.653 4.703 0 1 JJAF Cc1ccc(CNC(=O)[C@@H](CCO)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 96913540 YZMYQRUJNPJLOG-MUUNZHRXSA-N 456.630 4.906 0 1 JJAF COc1ccc(-c2cc(C(=O)N[C@H](C(=O)NCCCCCCO)C(C)C)c3ccccc3n2)cc1C 96913756 ZEMMPIRDHPNZKL-MHZLTWQESA-N 491.632 4.642 0 1 JJAF COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1SC 96922850 PZIXUYUSXHTDMQ-UHFFFAOYSA-N 492.645 4.825 0 1 JJAF Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)cc2)on1 98052879 AFWWHBTVEBALQB-UHFFFAOYSA-N 463.885 4.661 0 1 JJAF O=C(CSc1nnc([C@H]2CCn3c(C(=O)c4ccccc4)ccc32)o1)c1cc2ccccc2oc1=O 103167603 KWXGOHMOLPVRKS-SFHVURJKSA-N 497.532 4.719 0 1 JJAF O=C(O)[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1 103265996 DNDLCIYZNCLEGT-NRFANRHFSA-N 471.435 4.515 0 1 JJAF CCC[C@H](Oc1cnc(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 169694316 UZLOLFXEOGTMRG-FQEVSTJZSA-N 490.482 4.719 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCn2c(c(O)n([C@H]3CC34CCCCC4)c2=O)C1 169724956 WBOSLXDFIDCCLV-QHCPKHFHSA-N 458.562 4.965 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(O)CC[C@]3(C(=O)O)[C@@H](O)C[C@]21C 238764544 KDGLSBBFUBIUBL-FSFJONMBSA-N 474.682 4.929 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(Br)ccc(Br)c3[nH]2)c1 586930256 ITOZTORTEXRZTM-UHFFFAOYSA-N 487.217 4.785 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1 586930604 MNWHARHZDCMTGT-UHFFFAOYSA-N 487.217 4.785 0 1 JJAF C[C@H]1CN(c2cccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c2)S(=O)(=O)C1 586994560 WJDDQYZHDXQABZ-HNNXBMFYSA-N 456.523 4.605 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2c1 587019097 FUCUTQMIIQCQAH-UHFFFAOYSA-N 486.351 4.803 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5Cc6ccccc6S5)[nH]c4c3)cc2)CC1 587038675 BEMGOUMFRLMARX-MHZLTWQESA-N 497.668 4.995 0 1 JJAF O=C(O)c1cc(Br)cc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12 587065091 ZCLBGZFHGNJCQS-UHFFFAOYSA-N 488.725 4.585 0 1 JJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587112451 KAHPXDCSOGFEBB-QHCPKHFHSA-N 453.468 4.813 0 1 JJAF O=C(CSCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)Nc1ccc(C(F)(F)F)cc1 587114008 PFWKURZXMWTTJT-UHFFFAOYSA-N 469.798 4.867 0 1 JJAF CCCOc1cc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)[nH]c2cc1Br 587224588 PEYXPKQRNSSLLX-UHFFFAOYSA-N 476.371 4.693 0 1 JJAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343192 ALBWNJYGWMECPG-HFZDXXHNSA-N 461.445 4.536 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccccc1NC(=O)C(=O)OCC)CC2=O 587471928 XHJNPJDRHRRRKF-MUUNZHRXSA-N 473.525 4.755 0 1 JJAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502193 DDDURMWBBGCWHP-BKMJKUGQSA-N 469.528 4.600 0 1 JJAF Cc1cc(Br)c2ncc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2c1 587543869 MACGTDNSOMUSDX-WIYYLYMNSA-N 451.276 4.814 0 1 JJAF CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(C)cc(Br)c21 587547771 RRJLZOFQWIUOAK-DVECYGJZSA-N 480.314 4.687 0 1 JJAF Cc1nc(CNC(=O)OC(C)(C)C)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581939 XXASIKPJGAZOEZ-AMGIVPHBSA-N 476.529 4.997 0 1 JJAF COC(=O)c1cc(Br)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587676795 FVINDGHZCCMEFJ-VVVCHXIZSA-N 457.137 4.761 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2OCCCO)N1 587681338 SGTWDUZPRPNXNR-JEOXALJRSA-N 473.180 4.736 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587708630 CJQRAMWFEOOZCT-JEOXALJRSA-N 471.292 4.659 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(O)cc2I)N1 587738694 QEYOYAMZXSGIJC-ZKANADHPSA-N 462.100 4.522 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCCN2C[C@@H](C)O[C@H](C)C2)N1 587767179 IZXOMMRRPFHVPD-AKVMLJAXSA-N 477.418 4.700 0 1 JJAF Cn1c(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1nccs1 653799669 LSTIDGGQGHFYCB-INIZCTEOSA-N 469.558 4.513 0 1 JJAF CCOC(=O)CCCCCC[C@@]1(C2CC2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962630212 HPYJXXOVCFHYTM-KNQAVFIVSA-N 457.489 4.693 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@@H](OC)[C@@H]1CCOC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678576 RFPMXDNAOAVQQU-ZQMYSKGWSA-N 479.495 4.514 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1ccc(NC(=O)OC(C)(C)C)c(Br)c1)NCC2 962931478 NQKWBKKDQSWWPT-DEOSSOPVSA-N 488.426 4.907 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cc(F)cc(Cl)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962963871 IXCUVEZAMVIXKT-JTSKRJEESA-N 490.305 4.987 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCN(c3ccccc3)C2=O)N1C(=O)c1ccc(Cl)cc1 963016364 KOOVOQSFAPLUQI-NEKDWFFYSA-N 499.954 4.605 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2nc3ccc(Br)cc3o2)N1 963181837 RKCBCKHMLPADGP-XHDPSFHLSA-N 475.648 4.951 0 1 JJAF C[C@@]1(c2cnc(Nc3cccnc3)s2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182999 PRWINTQPICZBKO-YJYMSZOUSA-N 468.888 4.816 0 1 JJAF Cc1cccc2c1[C@]1(C(=O)Nc3ccc4ccccc4c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904275 QEAIMBVFMBXKHL-GDJIYFAZSA-N 472.541 4.980 0 1 JJAF CN(C)CCCCN(C(=O)O)c1ccc(N2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@H]3C2=O)cc1 1857766669 YFMZXAPDNIKKSK-DNQXCXABSA-N 476.552 4.761 0 1 JJAF CC1(C)C=C(O[C@@H]2c3c(ccc4ccc(=O)oc34)OC(C)(C)[C@H]2O)c2cc3ccc(=O)oc3cc2O1 2356620646 AJNINHRTGHRGJI-FTJBHMTQSA-N 488.492 4.701 0 1 JJAF COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12 8829107 MELXVKLJUAWSEL-AREMUKBSSA-N 487.943 4.505 0 3 JJAF CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2ccco2)c1 15934877 PKVPEEZSVNQUNO-UHFFFAOYSA-N 486.572 4.835 0 3 JJAF Cc1ccc([C@@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130952 SGYQPJWQPVJMQS-QABMSTFYSA-N 481.571 4.890 0 1 JJAF biogenic CC(=O)CCC[C@@H](C)[C@@H]1O[C@H]([C@@]2(C)CCC(=O)O2)C[C@H]2[C@@H](CSc3ccccc3)C(=O)O[C@@H]12 5923680 BEWCMAIZKMJGCB-IBQKTLHNSA-N 474.619 4.585 0 1 JJAF Cc1cc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C 8019052 HSLSZMIILKBKJJ-PFCXFHTISA-N 474.605 4.675 0 1 JJAF CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 14974907 IFYJCWYDVYZPLI-UHFFFAOYSA-N 499.567 4.669 0 1 JJAF Nc1cc(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)nn1-c1ccc(C(F)(F)F)cc1 26383027 WSBHZSVKKICZAF-UHFFFAOYSA-N 472.492 4.619 0 1 JJAF CC(C)(C)OC(=O)NCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 26747722 GTXYUTCMCYHTIT-UHFFFAOYSA-N 467.997 4.783 0 1 JJAF Clc1ccc(COc2ccc(Br)cc2CN2CCC(N3CCNCC3)CC2)cc1 28822111 UTGUYHARYZFXKR-UHFFFAOYSA-N 478.862 4.551 0 1 JJAF COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCO)c1 29549633 VZQDRZGERHWWNO-UHFFFAOYSA-N 476.620 4.858 0 1 JJAF C[C@@H]1Cc2cc3c(cc2C(c2ccc(I)cc2)=NN1c1ccccn1)OCO3 29567266 SGRIEOGBDSHKRB-CQSZACIVSA-N 483.309 4.619 0 1 JJAF C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)O)cc1 36330430 ANJRETXSJRSEAS-MUUNZHRXSA-N 482.540 4.504 0 1 JJAF O=C(N[C@H]1CCN(CCCOc2ccnc3cc(Cl)ccc23)C1)c1ccc(Br)cc1 45201404 FOUWBHMWZLDCIS-IBGZPJMESA-N 488.813 4.924 0 1 JJAF O=C(Nc1[nH]nc(O)c1NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 45337436 LHSKQQFNZLTRRK-UHFFFAOYSA-N 458.318 4.658 0 1 JJAF C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CC(=O)O[C@H]1O)COS(=O)(=O)O 59204431 UTGHYWBAVNHHJG-DKBPJWHKSA-N 484.655 4.973 0 1 JJAF CCCN(CCN1CCN(c2ccc(-c3cccnc3)cc2)CC1)[C@@H]1CCc2ccc(O)cc2C1 64415786 BEZGSFSQVUCZFC-GDLZYMKVSA-N 470.661 4.846 0 1 JJAF COc1cccc(CCNc2cncc(Oc3ccc(C)cc3-n3nc4ccccc4n3)n2)c1OC 82068584 UGXNQKZKJQNQNA-UHFFFAOYSA-N 482.544 4.983 0 1 JJAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCC3CCCCC3)cs2)c1 82085518 JHPKDWOCDPBJBB-QFIPXVFZSA-N 472.607 4.946 0 1 JJAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82127257 VWUWGJPWCQTMMG-UHFFFAOYSA-N 456.974 4.511 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccccc3F)n2)cc1OC 82160044 UULLJCBKJJXMJL-UHFFFAOYSA-N 492.595 4.851 0 1 JJAF CC(=O)OC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O 95486033 WCLHSWVWWMTYCZ-XGMGJEJSSA-N 468.675 4.753 0 1 JJAF biogenic,in-vitro CC(C)Cc1ccc([C@H](C)C(=O)OCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1 95597971 KDGUWZZCFXNBKJ-FQEVSTJZSA-N 482.646 4.730 0 1 JJAF CC(C)[C@@H](NC(=O)CCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272231 LOMPLSSQNJEILH-SQHAQQRYSA-N 471.041 4.560 0 1 JJAF CC(C)CS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977170 NQVFBGNEVXNXSD-XMMPIXPASA-N 477.070 4.603 0 1 JJAF CC(C)NC(=O)CNc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 149372161 WWCKKLYLPYXCBF-UHFFFAOYSA-N 451.534 4.853 0 1 JJAF C[C@H]1C2=CN3CCc4c([nH]c5ccc(O)cc45)[C@@H]3C[C@@H]2C[C@@H]2NCC[C@@H]3c4ccccc4N1[C@H]23 169294000 VNSRPOPXZODCJM-ZLDQENGUSA-N 452.602 4.803 0 1 JJAF C[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]3(C)O[C@@]4(CC[C@]3(C)[C@H]1CCC[C@]21CO1)COC(=O)C4 198432155 XQGYANBBQXYPGU-YNPJLNQOSA-N 480.601 4.852 0 1 JJAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)c1csc2ccccc12 205168327 HMYAHZHPXKUDGN-HHHXNRCGSA-N 489.597 4.881 0 1 JJAF O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)N[C@@H](c1ccc(Cl)c(Cl)c1)c1cnco1 209345380 GZJCCBGFGIUKHZ-KRWDZBQOSA-N 483.262 4.808 0 1 JJAF O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N[C@H](c1ccccn1)C(F)(F)F 243901514 BCBRFDLCHZDEFE-FYYLOGMGSA-N 459.443 4.576 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)C1 299885439 VNCMBXOHYDTJOH-QGCDCVKKSA-N 487.959 4.697 0 1 JJAF COC(=O)c1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c[nH]1 587349056 SYUIBMBZIIIZDM-SQHAQQRYSA-N 457.457 4.949 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc31)O2 587397413 AORHIIOGKZXZKD-FTJBHMTQSA-N 450.535 4.600 0 1 JJAF COc1cc(Cl)ccc1NC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544019 CZUJPILSVOIPBO-XUZZJYLKSA-N 453.878 4.803 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584381 XFJVEGAGFVQNKQ-WNEZSIOCSA-N 481.545 4.529 0 1 JJAF Nc1nc2c(s1)[C@]1(C[C@@H](c3ccccc3)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619410 SDJHGNANLJUARM-ZUTJGWLVSA-N 456.523 5.018 0 1 JJAF O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)cc1)n1ncc2ccc(Cl)cc2c1=O 587652244 ZFSWYKUDNYXEOM-UHFFFAOYSA-N 462.786 4.874 0 1 JJAF O=C(O)c1cc(Br)ccc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654637 WXACSPMEBLMIEH-UHFFFAOYSA-N 457.230 4.792 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3cccc(OC)c3)c(=O)c3ccccc23)c(O)c1 587667578 PHSNMMJWGQFZIA-GOSISDBHSA-N 487.556 4.732 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2OCCCO)N1 587681341 SGTWDUZPRPNXNR-NSPYISDASA-N 473.180 4.736 0 1 JJAF COC(=O)c1cc2nc(Cl)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2n1C 587703801 HKLOUAODYGNGDJ-YYSFKGJASA-N 466.738 4.539 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(I)ccc32)N1 587734191 QTGIQIDACFGCDA-YPMLDQLKSA-N 472.139 4.917 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)OC(C)(C)C)cc2)N1 587798106 XJXISEZKPUEWTF-ZSEKCTLFSA-N 450.348 4.932 0 1 JJAF COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(C)=O)C3)c1 653762395 SQCBOYKIJQUGCD-RRPNLBNLSA-N 454.570 4.687 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2C2(C[C@@H]3CCC[C@H](C2)N3Cc2cccs2)N1 962637465 MAVBWOOQZCTBFZ-JKMQDFRJSA-N 466.525 4.658 0 1 JJAF Cc1nn(C)c(Oc2cccc(Cl)c2)c1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970363 GNLFFCRBQHOGKK-DNVCBOLYSA-N 468.287 4.794 0 1 JJAF COc1cc(OC)c2c(c1)OC=C(c1cccc(Cl)c1)[C@@]21NCCc2nc3ccccn3c21 962979766 AIGAYCYFFKAGQR-AREMUKBSSA-N 459.933 4.828 0 1 JJAF COc1ccc(N(C(C)=O)c2nc([C@@H]3NCCc4cc5cccc(OC)c5nc43)cs2)cc1 963057027 OKVGHYXZPLQWEI-DEOSSOPVSA-N 460.559 4.628 0 1 JJAF COc1cc2c(cc1OC)[C@](c1cccc(F)c1N)(C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963141458 OIVVPZGXNAHLEL-XMMPIXPASA-N 489.469 4.512 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCCN(C(=O)OC(C)(C)C)[C@H]1C)N(C(=O)c1ccccc1N)CC2 963158958 TZMOCSKYNBIOJY-JMQGSBJISA-N 495.620 4.599 0 1 JJAF CCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1 1857581464 KGNGZUOBKTUHGP-UHFFFAOYSA-N 469.029 4.725 0 1 JJAF COc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1Cl 1857594166 ZORYVOJHRROUQB-UHFFFAOYSA-N 465.044 4.659 0 1 JJAF CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN(C)C)cc3n2)o1 1857645471 AJHIQURHJXOCCP-UHFFFAOYSA-N 466.626 4.902 0 1 JJAF C[C@@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc2c(c1)OCO2 1911586266 JSYWPVYDHGFCAX-GFCCVEGCSA-N 451.832 4.693 0 1 JJAF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@@H]([C@@H]3[C@H](O)C[C@@]12C)[C@H](O)C[C@H](O)C4(C)C)CO 2356341382 MVDKBFMLLJPFIV-JYACBNARSA-N 460.699 4.859 0 1 JJAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356580826 BIJGCZZUJZMGCP-GLGCVSOVSA-N 490.688 4.832 0 1 JJAF COC(=O)CC(=O)OCC1=CCC[C@@H]2[C@]1(COC(C)=O)CC[C@H](C)[C@@]2(C)CCc1ccoc1 2356599271 SHDHNUXBXFISIW-ANWVSWTNSA-N 460.567 4.641 0 1 JJAF CC(=CC=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C)[C@@H]1O[C@@H](C)[C@@](C)(O)C=C1C 2356719404 XIMIJLIJIXHXPJ-FGHGFVNASA-N 452.591 4.799 0 1 JJAF COC(=O)CCCCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OCc2ccccc2)=C1C 8022199 QZAYDXZAQOGXNO-DEOSSOPVSA-N 450.535 4.504 0 3 JJAF CCCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2112271 LQRTZJKECWKFBX-HHHXNRCGSA-N 458.562 4.718 0 1 JJAF biogenic CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296972 HCTISGDNWFDKTH-YYESAEFZSA-N 453.341 4.748 0 1 JJAF COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCCCCC2)[C@H]1c1cn(C)c2ccccc12 9560922 RTHMVIUKGGRDMK-IZZNHLLZSA-N 459.590 4.508 0 1 JJAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4cc(Cl)cc(Cl)c4)cc[nH]c3=O)nc12 28703562 OZKHBJNCGRDAAE-FQEVSTJZSA-N 495.370 4.865 0 1 JJAF CN(C)CC(C)(C)CNC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1 39267502 KHSVPMNKKAXDNW-UHFFFAOYSA-N 475.622 4.891 0 1 JJAF O=C(NCCCCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40895234 RRZMMBYJJHWKDO-SANMLTNESA-N 469.585 4.799 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@@H](C)[C@@H](C)OC(C)=O)[C@H]1C(C)C 49803504 NAAYGGKVCGAQLJ-ADNZTEDYSA-N 478.626 4.924 0 1 JJAF CN(C)Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F 72173010 CDUZXXAHLSHGLY-UHFFFAOYSA-N 485.275 4.797 0 1 JJAF O=C1c2cc(Cl)ccc2N(Cc2ccccc2-c2ccccc2)C(=O)CN1CC1CCNCC1 95560398 RMMJXUDNPNCZIO-UHFFFAOYSA-N 474.004 4.996 0 1 JJAF C1=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC/1 95579795 COJQUQBFOGVUBH-ONEGZZNKSA-N 472.589 4.965 0 1 JJAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)CC1CCCCC1 95701684 UNVPWLOANXQNKP-IPVFLDMMSA-N 490.710 4.535 0 1 JJAF O=C(c1ccccc1)n1nc(-c2ccccc2)c2c1CCN(C(=S)NCc1ccccc1)C2 96932277 BAWPAIHFQKEMJM-UHFFFAOYSA-N 452.583 4.671 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCCCC3)cc2)n1 142113705 LXCSIGQSEGXAGW-LAUBAEHRSA-N 451.571 4.693 0 1 JJAF CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1 143850160 PLZDXNPMOQHWFC-UHFFFAOYSA-N 471.644 4.745 0 1 JJAF O=C(O)N[C@@H]1CCN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)C1 148269068 YDEZZAACRNBRNC-LGKPFJOYSA-N 493.652 4.524 0 1 JJAF CCn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1 168705933 PDCHXVOBVIQUEZ-UHFFFAOYSA-N 460.582 4.667 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@H]3CC4(CCN3Cc3cccc(C(F)(F)F)c3)CC4)CC2)cc1 206355412 AUYTYEPFKREYLH-OAQYLSRUSA-N 472.507 4.954 0 1 JJAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CCC[C@@H]2C)n[nH]1 220782828 LPEPNWOWLYMLGQ-IBGZPJMESA-N 468.605 4.969 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(Br)c(C)nc4[nH]3)c2)cc1 586930423 DEDJMEPTJPCVGA-UHFFFAOYSA-N 471.380 4.829 0 1 JJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Oc4ccc(C(=O)OC)cc4)ccc3[nH]2)cc1 586938548 KIGVXBOUTLSQFD-INIZCTEOSA-N 479.558 4.886 0 1 JJAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c(N)ccnc3[nH]2)cc1 586962201 BZEZXHNSHIVOAN-SFHVURJKSA-N 457.600 4.827 0 1 JJAF CC(=O)N[C@@H](Cc1nc2ccc(Br)c(F)c2[nH]1)c1ccc(Br)cc1 586985875 SSNDAKSRYBIJCE-AWEZNQCLSA-N 455.125 4.647 0 1 JJAF C[C@@]1(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174323 OGNZSRHHTSBGRU-KRWDZBQOSA-N 459.193 4.991 0 1 JJAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323792 MRDMVKGEXJWCBI-GBXCKJPGSA-N 482.305 4.833 0 1 JJAF COc1cc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(OC)c1OC 587355543 YJFMUGHVPIAGCZ-SQHAQQRYSA-N 496.487 4.676 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cccc(CCN(CCC)CCC)c21 587488443 ZQKZLTRPRKSUDT-MHZLTWQESA-N 450.579 4.822 0 1 JJAF COCOc1ccccc1[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584464 AHUCZJUYCNITQG-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N(CC)CC 587738563 BGVNFNCIODBXRF-MYYSRTQBSA-N 493.417 4.858 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(OCc3cc(C(=O)O)no3)c2)N1 587795307 NOSCMLCIDITFGN-IPQOISQHSA-N 475.314 4.651 0 1 JJAF COC(=O)c1ccc(OC(C)C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587797806 XERXBRUXLDWIIR-WHEQGISXSA-N 450.348 4.960 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nccn2C)(c2ccc(O)cc2)N1 587843794 JKQODGSGOMICBB-ASSNKEHSSA-N 462.388 4.597 0 1 JJAF O=C(O)CC[C@@]1(c2cc(F)c(F)c(F)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962650374 ZDQPHIYMMOGVOF-KDYSTLNUSA-N 466.503 4.959 0 1 JJAF Cc1cccc(CC[C@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962714186 RGVQUJLCWOTTOY-WIOPSUGQSA-N 471.523 4.839 0 1 JJAF Nc1c([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cnn1-c1ccccc1 962722439 XCSSUZYGUIOPJS-WIOPSUGQSA-N 496.464 4.503 0 1 JJAF COc1c2occc2c(OC)c2c(=O)c(C3=NN(C(C)=O)[C@@H](c4ccc(F)cc4)C3)c(C)oc12 1772602500 JCMOELUAWAOXGV-GOSISDBHSA-N 464.449 4.702 0 1 JJAF O=C(NCCSCCO)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772610287 OQQMGGSYYXAOBI-DHZHZOJOSA-N 476.627 4.735 0 1 JJAF C[C@H](NC(=O)c1ccon1)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772628157 LCPVYMYWARAYOR-HTAPYJJXSA-N 467.516 4.758 0 1 JJAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@@H](CO)c1ccc(Cl)c(Cl)c1 1857543930 OYXIWMZUUAJFCY-QHCPKHFHSA-N 499.398 4.731 0 1 JJAF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(CCN)c[nH]c4c3)C[C@H]1[C@H]2C(=O)OC 2356547132 ZOBHQOIVLKIBTQ-VZTBDOQQSA-N 496.655 4.894 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]5(CC[C@H](Cc6cccc(NC[C@H](C)O)c6)C5)[C@@]3(C)[C@@](C)(C4)[C@]12O 2356811181 BEYOUAZHQWMFJT-GLCOFAHJSA-N 481.677 4.600 0 1 JJAF CC(=O)Nc1ccc(SC[C@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1 13661804 GOQZLHYAKYXTHV-VWLOTQADSA-N 467.679 4.929 0 3 JJAF COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2Cl)cc1OC 1483706 TZCUPVNLMLAFNI-UHFFFAOYSA-N 453.926 4.928 0 1 JJAF COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)CS3)cc1OC 3638631 NDIGBDXYVAYKTP-UHFFFAOYSA-N 497.016 4.969 0 1 JJAF COCCNc1nccc2c(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(Cl)c3)nn12 3818034 LHAUOUWJTOVSRN-UHFFFAOYSA-N 463.973 4.920 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCc1ccccc1F 4204667 GTHJCKYVSHYIOK-AOYPEHQESA-N 462.521 4.684 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208399 OQWIKVVZNIUXKM-APTRMMRNSA-N 487.358 4.944 0 1 JJAF C[C@H](CN(C)C)Oc1cccc2ncnc(Nc3ccc(OCc4cnccn4)c(Cl)c3)c12 6717583 KSEHVVCEIFMPAP-MRXNPFEDSA-N 464.957 4.725 0 1 JJAF Cc1nn(CCCC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2nn(-c3ccccc3)c(C)c12 8593181 QOAXJZIQCSJOIG-UHFFFAOYSA-N 469.467 4.637 0 1 JJAF COc1ccc(NC(=O)N2CCc3nc(COc4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 13817447 OCRXXPUGMIMGFM-SFHVURJKSA-N 459.546 4.721 0 1 JJAF COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(C)c3)N2C1=O 16043131 KDQBECTZSHVIBI-NOZRDPDXSA-N 465.509 4.746 0 1 JJAF biogenic CCOC(=O)/C=C1\CC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28009332 SJQRUFNZKBQQEK-LTGZKZEYSA-N 471.561 4.664 0 1 JJAF COC(=O)COc1ccc(COc2ccc3cc([C@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28338354 VXPLIKXVYZZBFD-NGOKVRLYSA-N 473.573 4.707 0 1 JJAF CCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O 34717693 PMZZWDLQGMUYFU-XMMPIXPASA-N 464.518 4.702 0 1 JJAF CC(C)(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1 40860107 XLNXECIFWXDPTH-UHFFFAOYSA-N 459.292 4.864 0 1 JJAF O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)COc1ccccc1 43062880 YICZHTOCPSTMCN-QFIPXVFZSA-N 456.011 4.721 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](c3ccc(Cl)cc3)c3cccnc3)CC2)cc1 72104498 ONBARDPAEUYDCB-VWLOTQADSA-N 470.038 4.954 0 1 JJAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC 82143235 XNBBKVQVEIXEND-YLJYHZDGSA-N 470.614 4.570 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCOc1ccccc1 82213662 WWUOFDGTHMOFJS-GXQQMGTFSA-N 478.633 4.632 0 1 JJAF O=S(=O)(NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCC1)CC2)c1cccs1 88261029 TXSXVEIGEWJQGO-DNQXCXABSA-N 452.645 4.573 0 1 JJAF CC[C@H]1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 95556853 AQFXWTYTJAHYTB-KEYAPQLRSA-N 461.606 4.644 0 1 JJAF COc1cc(Br)c([S@](=O)Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC 95602581 YRQDHUJFVTYGTB-SUMNFNSASA-N 488.831 4.510 0 1 JJAF CCC[C@H](Oc1ccc(-n2cc3c(n2)CCCC3)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269689 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O=C(O)CC/C=C\C[C@@]1(c2cccnc2)[C@@H]2CC[C@@H](C2)[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1 13822092 JNYXRQXGZKBJFD-XANMEMRHSA-N 489.037 4.809 0 1 JJAF CCc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1 29127099 DCDPOEOBPOCPBX-UHFFFAOYSA-N 458.543 4.874 0 1 JJAF CC(C)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 29129158 JHSQADBOQIOZCJ-NRFANRHFSA-N 493.631 4.606 0 1 JJAF Cc1ccccc1-n1c(CC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)nc2ccccc2c1=O 29394935 CMNOHNPRSCVBJB-UHFFFAOYSA-N 465.431 4.620 0 1 JJAF O=C1C[C@H]2O[C@H]([C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)c3ccccc3)C[C@H]2O1 36455072 FBEFSQXVOZIBTF-WHLVAYQISA-N 472.493 4.692 0 1 JJAF Cc1ccnc(C)c1C(=O)N1CCC(N(C)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1 40392459 GLTOZZZHJGDTFD-UHFFFAOYSA-N 468.645 4.709 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4c(c5ccc(Cl)c6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40845602 GGVAOPMMDRSQPU-KZNIJNHCSA-N 489.015 4.646 0 1 JJAF Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2Cc2ccccc2)c(S)cc1Cl 40867273 KXBLDOASQRKYMG-UHFFFAOYSA-N 478.020 4.558 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3)cc12)C(=O)O 40952907 QPLRROCTSCFWJD-QFIPXVFZSA-N 482.514 4.584 0 1 JJAF COc1cc([C@@H]2CC(c3cccc(NC(=O)OC(C)(C)C)c3)=NN2C(C)=O)cc(OC)c1OC 58582299 CBGBWTURNQOUEK-FQEVSTJZSA-N 469.538 4.757 0 1 JJAF CC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OCCN(C)C)c(C)c3oc2=O)cc1CC=C(C)C 71316807 OSPSOVGCXGQRJV-UHFFFAOYSA-N 492.572 4.728 0 1 JJAF CCc1cc(=O)c2ccc(OCC(C)C)c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 72117087 CGXCCHLOBPOWBK-IZZNHLLZSA-N 456.535 4.555 0 1 JJAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)Nc1ccc(OC(F)F)cc1)C2=O 72138259 WLTJRBGYSFOYAH-GOTSBHOMSA-N 499.422 4.959 0 1 JJAF CC1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1 95553919 HDDJOFHRBWQZEY-JOCHJYFZSA-N 466.796 4.691 0 1 JJAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(c5ccccc5)C4)c4ccccc43)c(F)c2)cn1 95587481 OVEKIOWMYPPTMF-NDEPHWFRSA-N 452.533 4.921 0 1 JJAF O=C(Nc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)Nc1cccc(Br)c1 95589574 XRBQCALJPWLLRF-UHFFFAOYSA-N 471.336 4.654 0 1 JJAF CCCN(C[C@@H]1CCOC1)c1c(OCC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172618 BHQLEGHZASEABD-KRWDZBQOSA-N 489.638 4.878 0 1 JJAF CC(C)N1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(F)cc3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338174 IYTUVFXIECWYAU-KYZOLGBSSA-N 474.567 4.530 0 1 JJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(=O)NCc1cncs1)(C3)C2 101438312 IZDUDJSLGJQVDK-MXDSDUJGSA-N 488.053 4.581 0 1 JJAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1Cl 168277528 IHTDRAFPVZMGCQ-CWFSZBLJSA-N 476.964 4.542 0 1 JJAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1c(F)cc(F)cc1F 169302914 PWFZWPNINUOFPD-UHFFFAOYSA-N 490.488 4.676 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)[C@@](C)(CO)[C@@H]2CC4)O1 257435430 HJQFQTJAYYPCLS-LZZAQCNYSA-N 472.666 4.775 0 1 JJAF endogenous,in-man CCCC(=O)c1cnn(-c2ccc(N(C)C(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C 299827463 FVCKAMNKMREJPW-UHFFFAOYSA-N 472.545 4.788 0 1 JJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc2cnn(C)c12)C(=O)C1CC1 299827810 PIHGNZPRKVGQAM-UHFFFAOYSA-N 459.468 4.645 0 1 JJAF COC(=O)c1ccnc2nc(-c3ccc(NS(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)cc3)[nH]c12 586951584 ZHPCRHBVRLBOMB-UHFFFAOYSA-N 478.574 4.754 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1 587008547 YBHLEDWXNUFWCB-UHFFFAOYSA-N 498.362 4.678 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)nc2c1 587044114 ZQOBCUTXWBNTMB-HNNXBMFYSA-N 480.771 4.811 0 1 JJAF COc1c2c(c(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)c3c1OCO3)CCN(C)C2 587105792 IBXKUYYTYGMEBZ-UHFFFAOYSA-N 450.494 4.838 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(OC(C)(C)C)c(F)cc4N)[nH]c3c2)cc1 587136574 RZPFGHNKCQMTOO-UHFFFAOYSA-N 484.553 4.938 0 1 JJAF COC(=O)c1cc2nc(-c3cncc(I)c3)[nH]c2c(F)c1Nc1ccccc1 587185463 UTKLXSDYXPBMNW-UHFFFAOYSA-N 488.260 4.899 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)CC(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327823 HWQACYIFNUESKF-ISKFKSNPSA-N 476.472 4.844 0 1 JJAF COc1ccc([C@]2(C(=O)c3ccccc3Cl)CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587379794 WSGPCYRFVFIGLK-VWLOTQADSA-N 451.906 4.991 0 1 JJAF CN(C)/C=C1\CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514817 PNQXTZFYBWRZNA-HXVPRAARSA-N 460.574 4.757 0 1 JJAF COC(=O)C(=O)c1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587620719 FSYYUDIAWQDAOV-UHFFFAOYSA-N 477.112 4.592 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587683031 NBWQZLHHCPWANJ-FVINQWEUSA-N 496.174 4.783 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587692804 LQPPXABECDQKQC-FVINQWEUSA-N 489.168 4.805 0 1 JJAF CCOC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587712358 PAPWUAJXFSSKLI-JEOXALJRSA-N 460.265 4.948 0 1 JJAF CC(=O)N1CCC([C@@]2(c3ccc(F)cc3F)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587725651 QXZROZLPKUMWBX-ZLOXQWCVSA-N 481.356 4.903 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cncc(Cl)c2[nH]1 587786003 ANOJQZIVCRYNCH-UHFFFAOYSA-N 455.854 4.585 0 1 JJAF CCCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 653785860 BWMKJFGJMZSIMW-UHFFFAOYSA-N 495.511 4.537 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc(F)nc2)C3=O)cc1 653850175 ORBFVZSLJGUQFB-UHFFFAOYSA-N 487.940 4.773 0 1 JJAF COc1ccccc1CNC(=O)c1cc([C@]2(C)c3ccsc3CCN2Cc2cccn2C)c[nH]1 962378677 ZDPSZDVOBMNBIP-HHHXNRCGSA-N 474.630 4.675 0 1 JJAF Cc1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c(Cl)n1 1772585791 VNVMADASNDWPSB-UHFFFAOYSA-N 469.029 4.957 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772652906 DIICIMLPGLAICZ-UGAWCQMHSA-N 453.546 4.905 0 1 JJAF Cc1nn(C)c(C)c1CN[C@H]1CCc2c(sc3ncn(Cc4ccc5ccccc5c4)c(=O)c23)C1 1772654071 SSXGNOHJKHXTAA-QFIPXVFZSA-N 483.641 4.657 0 1 JJAF COc1cccc(CN2C(=O)[C@H](C)N(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1 1857570156 ADVZXIZXPMFHMN-RDPSFJRHSA-N 497.595 4.670 0 1 JJAF Clc1ccccc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 1857741873 SLJJFXWUMLNELD-UHFFFAOYSA-N 473.024 4.719 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)CC=CC(C)(C)O)c3O)O2)ccc1O 2356473097 SHWLJHMWQFNVAC-NRFANRHFSA-N 454.519 4.725 0 1 JJAF O=C(NCc1ccccc1)[C@H]1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccccc1 103062558 PDJPNORZIUUGBE-MUUNZHRXSA-N 489.531 4.882 0 3 JJAF NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCCCC1)O2 763162 UPLCYZBVYWPFEF-ZCYQVOJMSA-N 491.632 4.745 0 1 JJAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1OC 771374 CDGJOHBZFNNZSQ-XMMPIXPASA-N 489.616 4.651 0 1 JJAF CCc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2160751 VQNOPFBUZPGBMG-AYWVHJORSA-N 463.581 4.962 0 1 JJAF biogenic O=c1c2sccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1C1CCCCC1 2925134 WCFFJNHUKORZEH-UHFFFAOYSA-N 458.996 4.917 0 1 JJAF CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1 13441117 WSZSQGHQATUDOF-WASIKGAASA-N 475.515 4.661 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCc1ccc(F)cc1 16043261 FMUMQSCJKFRDAR-SHQCIBLASA-N 487.962 4.888 0 1 JJAF biogenic Cc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl 28528751 VCJFAZFEDNUPMX-UHFFFAOYSA-N 465.863 4.638 0 1 JJAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 28818127 JVDZRGDMEHJMLV-NDEPHWFRSA-N 487.644 4.569 0 1 JJAF CC[C@]12C=C(C(=O)OCCOC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 28965221 FHIRDHHCPXVOFW-GGXMVOPNSA-N 470.569 4.985 0 1 JJAF C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N1CCCC1 29041309 LJGRWCAMMHZPNE-LJQANCHMSA-N 493.571 4.556 0 1 JJAF O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1C(F)(F)F 29327565 ZDNHOENPCVDEQT-DMPNSMEDSA-N 460.533 4.562 0 1 JJAF COc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 35014881 FRRRBQSRTDQCKU-UHFFFAOYSA-N 465.427 4.922 0 1 JJAF CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 38150987 JNLRDLXILRYUQT-KWKGXESDSA-N 472.629 4.757 0 1 JJAF FC(F)(F)c1cccc2c(N3CCOCC3)c(-c3nnc(S)n3Cc3ccccc3)cnc12 45320221 DJQGXQPILLHXFZ-UHFFFAOYSA-N 471.508 4.686 0 1 JJAF O=C(O)c1ccccc1C1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1 64548933 IWYOXAHNVDYMAB-UHFFFAOYSA-N 454.392 4.538 0 1 JJAF C[C@@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O 72107023 KKLDDEYDXMGNQG-APJNYFBKSA-N 480.568 4.780 0 1 JJAF CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82218534 LJCAJMPISAQKOM-KHRYCDCWSA-N 480.674 4.879 0 1 JJAF Cc1cccnc1CN1CCC2(CC1)C[C@@H](C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O 84706802 PBPNZBHJJCGTEK-VWLOTQADSA-N 455.558 4.529 0 1 JJAF O=S(=O)(c1cccs1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95877276 DTWGTGRILLYOKN-AGVMNQFGSA-N 494.682 4.532 0 1 JJAF COc1cccc(S(=O)(=O)C2C[C@H]3CC[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)cc2)c1 101271126 FOSKYQNDWZIQJF-IAGOWNOFSA-N 468.497 4.715 0 1 JJAF Cc1cc(C)n2cc(CCc3nc(-c4cncs4)cn3C[C@H](O)c3ccc(Cl)cc3)nc2n1 117852694 VBIPSTGQANQRON-NRFANRHFSA-N 479.009 4.838 0 1 JJAF CCCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146744164 SYHMIUKACGVZRQ-UHFFFAOYSA-N 491.491 4.895 0 1 JJAF O=C(Nc1ccc(C(=O)N2CCN(c3nccc4sccc34)CC2)cc1)N1Cc2ccccc2C1 167221499 WZQGSKQUQIICBL-UHFFFAOYSA-N 483.597 4.806 0 1 JJAF COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@H]12 169293390 LUFAORPFSVMJIW-ZAAFLLKXSA-N 464.650 4.995 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4cc(C)on4)cc3)[C@@H]2c2ccccc2OC)cc1 169696334 YWKQDCWUSYLIBF-IZZNHLLZSA-N 496.519 4.823 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5ncc6cc(F)ccc65)C4)cc23)ccn1 200842830 WNIIXAZIMHNEOP-DWACAAAGSA-N 498.562 4.526 0 1 JJAF CC(C)CS(=O)(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202704414 SFBCFSWEKCRHLL-JOCHJYFZSA-N 480.590 4.625 0 1 JJAF COc1cc([C@@H]2COc3cc4c(cc3[C@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 238767621 SUGWBXVMOYXCSW-RBTNQOKQSA-N 492.524 4.670 0 1 JJAF CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccccc3Cl)cc2)CC1 299825260 YFOAQLMCQBAPTM-UHFFFAOYSA-N 462.981 4.987 0 1 JJAF COc1cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c2c1C(=O)C(=O)N1CCCCC1 299870732 WWKXTIVRAGEICJ-UHFFFAOYSA-N 471.351 4.810 0 1 JJAF Cc1nc2[nH]c(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2cc1Br 587114266 QQUOIPPYHIRIFV-UHFFFAOYSA-N 459.291 4.920 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Br)c(F)cc2[nH]1)c1ccc(F)cc1 587169982 LZEQZAXFGJONHP-LJQANCHMSA-N 478.318 4.672 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(OC(F)(F)F)cccc32)[C@H]1c1ccc(F)cc1 587326098 AFMSLGISCWGMOZ-AVRDEDQJSA-N 459.351 4.636 0 1 JJAF CCOC(=O)CCCOc1cc(Br)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587378976 YFANDHAKDJIGFO-HXUWFJFHSA-N 462.340 4.768 0 1 JJAF C[C@@]1(CC(=O)Nc2ccc(I)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506245 ONMKULDIXQWKTF-QFIPXVFZSA-N 475.326 4.923 0 1 JJAF O=C1C[C@](C(=O)c2ccc3c(c2)OCO3)(c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1 587536563 VPOFTMCHLZWFHH-MUUNZHRXSA-N 470.477 4.766 0 1 JJAF COc1ccc(Cn2nc(C)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587580797 JHYAQCNNPGEBAN-RPLLCQBOSA-N 456.498 4.965 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587675741 AQRIIQWVGHPXQD-BIBXISHDSA-N 499.174 4.526 0 1 JJAF CC(=O)N1CCC([C@@]2(c3ccc(F)cc3F)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587725907 SSKRJNODJZPGEH-ZLOXQWCVSA-N 481.356 4.903 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)N1 587773555 JZIIDGYTRZWKGL-RSOWOLOUSA-N 473.386 4.996 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3ccccc3nc2N2CCOCC2)N1 587777101 ZEEQQPGFYRVDEH-JLCFBVMHSA-N 456.359 4.597 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)c1ccncc1 587778616 NJULWOLTHDDTRB-XMHCIUCPSA-N 471.326 4.835 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(O)cc2)(c2ccccc2C(=O)O)N1 587834821 TVYZCSKRRLUZCN-ZAMGYDSWSA-N 456.311 4.818 0 1 JJAF CCCCCn1nc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c2ccccc2c1=O 587869316 GMVSCBGFRVZGGY-UHFFFAOYSA-N 485.466 4.561 0 1 JJAF CN(C)c1ccncc1[C@]1(C(F)(F)F)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962635409 NGWHSHGJFDOKCR-OFVILXPXSA-N 452.524 4.700 0 1 JJAF 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JKPCXXIBZLWZSB-DAVUEJTQSA-N 450.387 4.847 0 1 JJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 587200246 BBWHVLHRGCGNHX-UHFFFAOYSA-N 450.724 4.891 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(F)c(Br)cc32)[C@H]1c1ccc(F)cc1 587334342 MBFRYCJLJKXKEW-SIKLNZKXSA-N 472.241 4.639 0 1 JJAF CCN1CCN(c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2F)CC1 587558766 UJERGUASDDTSRG-SQHAQQRYSA-N 462.521 4.550 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(I)ccc32)N1 587734185 QTGIQIDACFGCDA-MGNBDDOMSA-N 472.139 4.917 0 1 JJAF COCOc1ccc([C@@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587772994 GYNUYHIPXZFPOR-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF Cc1cc2c(nc1[C@@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)OCCN2C(=O)C(C)(C)C 587773161 JRJCPRMPSLZNKR-RNODOKPDSA-N 476.390 4.687 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)CC1 587842346 URMQUJUGWCOPOH-HJPURHCSSA-N 495.458 4.807 0 1 JJAF O=C(c1cc(-c2ccco2)on1)N1CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)CC1 621477557 BOXXPQHJSBCWNP-UHFFFAOYSA-N 473.373 4.930 0 1 JJAF Cc1ccc(C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c2C)cc1 653790467 IEZGVTCBROBCJS-ROJLCIKYSA-N 491.659 4.977 0 1 JJAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(C(F)(F)F)c3s2)CC1 653807605 YQDGJZXDJUMMSM-KRWDZBQOSA-N 493.584 4.685 0 1 JJAF COc1cc(F)c2c(c1)[C@@]1(CCC2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625269 HGJNYPYKKKDSEZ-WNCULLNHSA-N 483.536 4.863 0 1 JJAF OCC1=C[C@]2(C(OCc3cccc(F)c3)=CO1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962642195 OFNIGAMRAHSOQW-FREGXXQWSA-N 484.571 4.733 0 1 JJAF FC(F)(F)c1cccc2c1[C@](c1ccccn1)(C1C[C@@H]3CC[C@H](C1)N3)NCC21CCOCC1 962953655 KDHIFIZJHHAYRZ-KLJGSBLDSA-N 457.540 4.526 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)[C@H]1CC[C@H]2Cc2cc(Br)ccc2C1 963238426 YVJVMAPGXVWTPJ-YHXHHITRSA-N 463.375 4.617 0 1 JJAF C[C@@H](c1ccc2ncc(-c3ccc(F)cc3)cc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21 1772572381 XMKDIWMMKVZZDB-HNNXBMFYSA-N 450.481 4.585 0 1 JJAF COc1ccc2nc(-c3ccc(-n4nnnc4-c4cc(OC)c(OC)c(OC)c4)cc3)sc2c1 1772604504 UDXTUTVZCWZXQQ-UHFFFAOYSA-N 475.530 4.640 0 1 JJAF CC(C)(C)[C@@H]1OCCC[C@@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl 1772630704 MAOFMAFTHDKOCO-SJKOYZFVSA-N 462.012 4.990 0 1 JJAF CC[C@H](C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(C)=O 1857582271 YPADARJNCKXJPV-AWEZNQCLSA-N 456.637 4.646 0 1 JJAF COCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2 1857619587 DGLAFTALBNGMJC-UHFFFAOYSA-N 452.559 4.909 0 1 JJAF C=CC1=C[C@H]2[C@@H]3[C@@]4(C(C)C)C(=O)[C@@]5(CC[C@@H]6C(C)(C)CCC[C@@]67C[C@@]25[C@](OC[C@]3(C)O)(O7)C4=O)C1 2356345958 FOQBZJXMAZZAIA-CWIXEXAVSA-N 480.645 4.772 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3C[C@@H]([C@@H]3CCCC3=O)[C@H]2C(C)=O)C1 254095534 BEJRUZSNNGTWRU-SBOHKQTBSA-N 456.623 4.940 0 3 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCc1ccccc1F 769307 BOHXFEJGWZWRIU-UPVQGACJSA-N 452.913 4.938 0 1 JJAF COc1ccc2c([C@H](O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O)c3)oc2c1 13474201 ZYLXYCHDBYWVOA-XMMPIXPASA-N 466.486 4.930 0 1 JJAF Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 13474259 VJBDOTLBLPVVTL-UHFFFAOYSA-N 465.768 4.785 0 1 JJAF O[C@](Cn1cncn1)(c1ccc(Cl)cc1Cl)[C@](O)(c1ccc(F)cc1)c1cccs1 26009198 QCCVNGXNPDINLL-RTWAWAEBSA-N 464.349 4.609 0 1 JJAF Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 35872845 XLARMCNJVYOFFY-UHFFFAOYSA-N 480.012 4.674 0 1 JJAF CN(C)C(=N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)cc1 40407977 YYVFDLCKNKSJIB-UHFFFAOYSA-N 499.402 4.846 0 1 JJAF CC(C)NC(=O)N1CCN([C@@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 40892195 JPCKKOFQIAJKMZ-FQEVSTJZSA-N 450.808 4.928 0 1 JJAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2F)C1 40974845 GHLIAQVVKMLYBD-NYULUDCUSA-N 491.692 4.810 0 1 JJAF Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(C)CC3)nc2c1 45254716 JKXMHWLJTNPRNY-UHFFFAOYSA-N 484.579 4.694 0 1 JJAF CNC(=O)CN1CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 58528960 YURQMMUFTHDOOJ-SXSPYAJSSA-N 468.613 4.980 0 1 JJAF COC[C@H](C)Oc1cc(OC[C@H](C)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71332816 LLYXTCIGDZEJAK-ROUUACIJSA-N 464.518 4.628 0 1 JJAF CCCCOCCOC(=O)[C@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82070902 KDWUKPJVBXOXSP-LBPRGKRZSA-N 496.404 4.857 0 1 JJAF CCCCCCNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC 85626769 OSOHCXIXWFSDIO-XMMPIXPASA-N 487.637 4.801 0 1 JJAF biogenic,in-vitro CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95557846 TVYFXATVKSLTMW-UHFFFAOYSA-N 485.009 4.822 0 1 JJAF CC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 95575781 VDQATBOWGVKJCS-UGKGYDQZSA-N 497.979 4.777 0 1 JJAF c1ccc2cc(Cn3cc(COCc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1 96917370 CXMPVPXWWHXVIT-UHFFFAOYSA-N 460.541 4.989 0 1 JJAF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]23C[C@@H]1OC3=O 96927822 XOYVRWLTBKGHTQ-XQSXETBRSA-N 486.693 4.626 0 1 JJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(O)CC(C)(C)CC2=N1 101491373 FIZNXNPJACJXOF-HJPURHCSSA-N 463.530 4.960 0 1 JJAF NC(=O)c1cc(OCCCN2CCCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12 114349248 JPDOHTKDIUCCPD-UHFFFAOYSA-N 487.526 4.614 0 1 JJAF C[C@@H](Cc1ccccn1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1 139309544 JELIDGFVCMSZCH-SFHVURJKSA-N 477.524 4.737 0 1 JJAF CO[C@@H]1CCN(c2nc(-c3c(C)cccc3C)nc3c2CN(c2cc(C4CC4)nn2C)CC3)[C@H](C)C1 149142394 ZJYXAWPAQVOXAW-IFMALSPDSA-N 486.664 4.938 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccn(-c4ccccc4)c3)c2)c2cncnc21 169707699 QGXARAVZTRJGIS-UHFFFAOYSA-N 464.529 4.610 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1nc2cc(S(C)(=O)=O)ccc2n1C 169722400 XXQFSFYMAAPFAL-SFTDATJTSA-N 488.400 4.959 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1c(N)cnc2cc(S(=O)(=O)Nc3nccs3)ccc12 215507450 IKEBMEDSZADMKE-UHFFFAOYSA-N 480.493 4.769 0 1 JJAF COc1cccc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1 219551170 XRWKURCYXQDQTO-AOMKIAJQSA-N 491.510 4.961 0 1 JJAF CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1 225972227 YEJHEWNOBBCKFK-UHFFFAOYSA-N 486.494 4.958 0 1 JJAF C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(=O)CC[C@@]67C[C@@]57[C@@H](O)C[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O 255209039 FEZNTNKRQUPIMX-GIQFUVPWSA-N 484.677 4.786 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299880166 LURFVRBJUISGIF-VEXUSMLFSA-N 487.984 4.982 0 1 JJAF Clc1ncc(Br)c2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587002895 PLGLJQMAVYPGDT-UHFFFAOYSA-N 455.541 4.729 0 1 JJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(I)cnc(Cl)c2[nH]1 587043181 QDGRVRZZLQKHRT-SNVBAGLBSA-N 491.141 4.525 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(C(=O)OC)ccnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587053813 AHJAGYXAHXSQTM-QGZVFWFLSA-N 487.343 4.616 0 1 JJAF Nc1ncc(-c2cccc(-c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)c2)cn1 587253743 DEJDNOMMFHYPPJ-UHFFFAOYSA-N 476.949 4.723 0 1 JJAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339756 ZJELVWYYZSRVPJ-NOZRDPDXSA-N 456.416 4.713 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450193 DWHIMHNOIWUKEX-QPLUXOGLSA-N 468.505 4.636 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(CN1C(=O)c4c(sc5c4CCCC5)N/C1=C/Cl)[C@@H](C2)C3=O 587453618 RMFRKYODTSVTKB-XIYRWAILSA-N 470.978 4.747 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(O)c(I)c2)N1 587738466 OOXSWTFFNIEZLI-VVVCHXIZSA-N 476.127 4.696 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587751703 YTESCYWQLOUROD-QLEMLULZSA-N 471.411 4.658 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)N1 587767537 RMTXZBYLUFJSQW-QYBDOPJKSA-N 495.440 4.929 0 1 JJAF Cc1ccc2nc(N3CCCCC3)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 587797727 RWOGQIXTHVICIT-IVZQSRNASA-N 485.401 4.518 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O)s2)N1C(=O)c1ccc(Cl)cc1 963013113 QLONYIADAADFNT-DYESRHJHSA-N 452.919 4.830 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NCc1ccccn1)CC3 1772655289 RGDYRMYIIUBABB-NRFANRHFSA-N 452.583 4.702 0 1 JJAF FC(F)c1csc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857765564 KXYSDNWDMNWMPI-UHFFFAOYSA-N 480.482 4.756 0 1 JJAF COc1ccc(NC(=O)NC(=O)/C=C/c2c(-c3ccccc3)n(C)c3ncccc23)cc1OC 1911572899 CMNRLLDHKSBNBU-WYMLVPIESA-N 456.502 4.619 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@@H](C(=O)OC)C(C)C 2356733238 HEJJAQBFBRFGST-HXKBJWFLSA-N 451.648 4.734 0 1 JJAF C=CCNC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1 15959626 BWGHTRXGICQAAR-VPUSJEBWSA-N 490.563 4.875 0 1 JJAF biogenic CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 28703000 JULWHPAQHMAFSK-MRXNPFEDSA-N 459.506 4.530 0 1 JJAF CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@H]3[C@H](CCCCCO)SC[C@H]32)c1 28769728 SEMIAZTZYZFJPX-KWXIBIRDSA-N 494.657 4.935 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccc(C(F)(F)F)c2)nc2sccn12 29132752 JIJDGBXYAHKPFF-UHFFFAOYSA-N 491.491 4.662 0 1 JJAF CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140079 KTUDWPVXFIWEPN-GSPCLOLRSA-N 499.737 4.539 0 1 JJAF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 40566915 QGBDSFBTRVNBKO-SFHVURJKSA-N 481.868 4.886 0 1 JJAF O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 45285458 NTKJQGBWJRLWPG-UHFFFAOYSA-N 497.946 4.811 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cccc12 49021278 YCQSFWKWOPQDGY-UHFFFAOYSA-N 474.538 4.714 0 1 JJAF O=C1CCCCC/C=C/CCOC(=O)c2c(O)c(Br)c(O)c(Br)c2C1 70462974 KJRGHBUWFJKOAC-HWKANZROSA-N 476.161 4.802 0 1 JJAF COc1ccccc1NC(=S)NC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl 71295292 STIDCVUQAMTKFR-UHFFFAOYSA-N 494.960 4.597 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82190737 ZENRMYLUYGIYJQ-KLDCOZNRSA-N 492.660 4.533 0 1 JJAF C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1 84709453 NVQBQWBWTJVBDD-ONEGZZNKSA-N 462.550 4.558 0 1 JJAF CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C=O)n(Cc3ccccn3)c2c1 96172129 JNNDWBMAUYCDDG-UHFFFAOYSA-N 463.484 4.893 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NCCc1ccccc1 100705628 PLPVHRRDYOTOCL-UHFFFAOYSA-N 472.545 4.821 0 1 JJAF COc1ccc2c(c1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2 169703872 RMBLXWOYENNPNV-UHFFFAOYSA-N 453.542 4.941 0 1 JJAF CCc1cnc(N2CCC(c3cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc4o3)CC2)nc1 204943464 HYKXKTJKJVPBLP-UHFFFAOYSA-N 480.565 4.774 0 1 JJAF COc1cc2c(=O)n(-c3ccccc3Cl)c(O)nc2cc1NC(=O)NCCc1ccccc1Cl 299840806 WHKKIAQAORSUPQ-UHFFFAOYSA-N 499.354 4.771 0 1 JJAF COc1ccc(-c2ccc(-c3ccc(OC)c(OC)c3)c(OC(C)=O)c2OC(C)=O)cc1OC 299851968 LKAGQABYTMAVGE-UHFFFAOYSA-N 466.486 4.906 0 1 JJAF O=S(=O)(c1ccccc1)N(c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1 299855800 GIGDJJBEZRGFIZ-UHFFFAOYSA-N 452.576 4.784 0 1 JJAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)C1 299878256 IRVLTFZGQICYKJ-RGSZASNESA-N 487.987 4.836 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2c(Cl)c(Br)cnc2[nH]1 586980378 WSYXMIIZRFEUQB-UHFFFAOYSA-N 475.524 4.536 0 1 JJAF CCn1cc(Br)c(Cc2nc3cc(Br)c(Br)cc3[nH]2)n1 587000884 MYXLUILZRUOOOR-UHFFFAOYSA-N 462.971 4.658 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3c(Br)ccnc3[nH]1)N2 587030906 JMWOGRWVORXMCQ-NJQKBMNKSA-N 450.387 4.847 0 1 JJAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587174588 LMHVWQCNCQINSR-LJQANCHMSA-N 483.956 4.880 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(I)ccc3Cl)nc-2[nH]1 587182347 FJABLZRFTXYDFU-UHFFFAOYSA-N 477.693 4.547 0 1 JJAF O=C(N[C@@H](c1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1)c1ccccc1 587220475 SGZWRZGDVWPNRZ-HNNXBMFYSA-N 488.716 4.735 0 1 JJAF CC(C)(C)OC(=O)NC1(C(=O)O)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587329617 AAKGAUGRHQXEQW-WOEOTAOXSA-N 485.508 4.551 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369826 PLDLEUKUMKAJQN-XNMGPUDCSA-N 495.572 4.980 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(OC)cc1 587479974 KFHUCBUUGDIZOK-WUFINQPMSA-N 490.508 4.788 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1coc2ccc(Br)cc2c1=O 587548972 WENRFSBVTXAIBB-WMZHIEFXSA-N 465.255 4.964 0 1 JJAF O=C(O)[C@H](Cc1ccccc1)n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577835 PIOMKZIWFCJWGU-VAPDBKPJSA-N 455.466 4.765 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C=O)cn2C)(C(Cl)(Cl)Cl)N1 587684921 RLBIKMRENBQUEL-ABKXIKBNSA-N 468.581 4.887 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)N1 587759752 MPFBTDOABXNZLJ-QKKBWIMNSA-N 493.421 4.980 0 1 JJAF CSc1ncc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Nc2ccccc2)n1 587843417 HYBWDULZZKWUEA-HXPMCKFVSA-N 459.388 5.467 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCn1ncc(Br)c1C 587861173 LRJYUFNDKLXAMV-UHFFFAOYSA-N 457.250 4.575 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)/C=C1/NC(=O)c2c(sc(C)c2C)N1 587864942 VXWKLZPBMYLDOF-DHDCSXOGSA-N 462.453 4.593 0 1 JJAF O=C(O)CCCCCCCCCCCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587957699 QCMQGIIBJFFNGI-UHFFFAOYSA-N 479.643 4.502 0 1 JJAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O)Nc1cccc(Cl)c1Cl 653873820 TUVWJDWURVHYQT-UHFFFAOYSA-N 478.785 4.522 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc3cc4c(cc3nc2Cl)OCCO4)N1 962694697 HPMSTKKAJVLXGJ-QFBILLFUSA-N 482.817 4.506 0 1 JJAF Nc1c([C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cnn1-c1ccccc1 962722438 XCSSUZYGUIOPJS-RDGATRHJSA-N 496.464 4.503 0 1 JJAF Cc1ccc([C@]2(C(=O)O)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1 963016922 MWGIXSWMOWMQBM-WXVAWEFUSA-N 488.927 4.610 0 1 JJAF Cc1cncc(Oc2cccc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2)n1 963177105 JFNRRTYKRHQHOS-AZUAARDMSA-N 463.843 4.938 0 1 JJAF Cc1cccc2c1[C@@]1(CCOC[C@@H]1OCc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905666 ZLFLUYHWURADTD-IWHLBADBSA-N 481.589 4.833 0 1 JJAF Cc1noc(C)c1CN[C@@H]1CCc2c(sc3ncn(Cc4ccc5ccccc5c4)c(=O)c23)C1 1772600278 VRXXOYTZJGLQOG-OAQYLSRUSA-N 470.598 4.911 0 1 JJAF COCCN1C[C@@H](NC(=O)Nc2cc3c(nc2-c2ccccc2)CCCC3)[C@H](c2ccccc2)C1 1857540879 NYMYMHIMCGCMDA-RPLLCQBOSA-N 470.617 4.863 0 1 JJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Br)cc1 1857562283 LUZLDNZZHKIINX-MSOLQXFVSA-N 471.804 4.578 0 1 JJAF CCn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(OC)ccc2c1=O 1857563309 KVYDPCPYYOCFAJ-UHFFFAOYSA-N 460.559 4.552 0 1 JJAF C[C@H](C[C@H](O)C(=O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3C=C[C@@]45OC[C@@]3(CC[C@@]12C)[C@H]4CCC(=O)C5(C)C 2356656050 OQFWMRFNDHLOCN-WRVIYQPFSA-N 486.693 4.877 0 1 JJAF COc1ccc([C@@H]2C=CCN(C(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18068990 VVTUGUICVMNVBU-SANMLTNESA-N 458.533 4.925 0 3 JJAF COc1ccc(CNC(=O)Nc2ccc3c(c2)c(=O)n(C)n3Cc2cccc(C(F)(F)F)c2)cc1 61908319 PAYUQLBMDIOECD-UHFFFAOYSA-N 484.478 4.737 0 3 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4213245 RJVRKSDXSQGREL-IWMITWMQSA-N 468.436 4.538 0 1 JJAF C[C@@H](NC(N)=O)c1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1 13800131 WYLUCLAWPOGJLR-VQCYPWCPSA-N 461.305 4.554 0 1 JJAF Cc1ccnc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O 13817711 ZRKHLKCFHURIEZ-IBGZPJMESA-N 486.355 4.683 0 1 JJAF CC(C)(O)c1ccc([C@H](CC2=CCC(=O)N=C2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1 26493834 FHOUGFYGTBEGKS-LJQANCHMSA-N 456.489 4.901 0 1 JJAF O=C(NC[C@H]1CCCN(C2CCN(Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 28472183 CGQOZPVLKVIFSO-JOCHJYFZSA-N 477.052 4.995 0 1 JJAF Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C[C@@H]3C=CC(=O)N3Cc3ccccc32)c(Cl)c1 28824048 OXCLWDVDHQWXLM-FQEVSTJZSA-N 489.934 4.967 0 1 JJAF COc1cc(N2CCN(C3CCN(c4cccc5c(C)ccnc45)CC3)CC2)c2ncccc2c1 49068712 AZWXAFUKSVZQEG-UHFFFAOYSA-N 467.617 4.891 0 1 JJAF CC(C)(C)OC(=O)N1CCC(CN[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102719 HQXJMCAVWITYKO-HXUWFJFHSA-N 450.505 4.822 0 1 JJAF Cc1ncsc1C(=O)N1CCN([C@H](c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1 72142887 VFCDYDJIMHPFEP-LJQANCHMSA-N 464.488 4.552 0 1 JJAF Cc1nc(C)c(COc2c(Br)cc(/C=C/C(=O)O)cc2Br)nc1C 73139436 TYRSITLGPMENOD-SNAWJCMRSA-N 456.134 4.604 0 1 JJAF COc1cc(-c2nc(NCCc3ccc(Cl)cc3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143962 ULJQGXBWXATKSV-UHFFFAOYSA-N 496.995 4.617 0 1 JJAF CC(C)NCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 82159950 NSTKOFAZZWRLGR-ONEGZZNKSA-N 457.578 4.553 0 1 JJAF CCc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 84587937 WISMAYYAAISQCZ-UHFFFAOYSA-N 451.546 4.978 0 1 JJAF CC(C)CN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O 89465133 DGOUNVLJIMXXBH-GNPWNAQMSA-N 480.649 4.562 0 1 JJAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N(C)C(C)=O)CC4)nc3cc2Cl)CC1 100423283 XDEIWEDXCSPRJV-LBEPJEHYSA-N 464.079 4.630 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@@H]3C[C@@H]4C[C@@H]3[C@H]3[C@@H](C(=O)O)[C@H]43)ccc2F)cc1F 101421096 NJDXEXYIQVSAJU-JDXXTZCHSA-N 499.598 4.694 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C 101636156 VLGWIPCXNBQWLT-VFNWGFHPSA-N 481.519 4.692 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccc(F)cc2)cc1Cl 103172522 XDHZKZAWLSMFSX-HXUWFJFHSA-N 460.962 4.860 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1F 103201728 DZYILVYHPRZSDH-HSZRJFAPSA-N 482.581 4.837 0 1 JJAF NS(=O)(=O)c1ccc2nc(-n3nc(C(F)(F)F)cc3-c3ccc4ccccc4c3)sc2c1 103206482 HCJNRXMFFGAHLY-UHFFFAOYSA-N 474.489 4.968 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC[C@@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1 116591857 WEBIRRANEBIRAR-SSBQGHHVSA-N 451.655 4.804 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cccc(OC(F)(F)F)c3)cc1[C@]21N=C(N)N(C)O1 140493988 YUXAILNGSXIUQD-UWFXLKAESA-N 461.484 4.728 0 1 JJAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N(C)C)CC2 142875183 IREXCYQKWLWLFF-QPPBQGQZSA-N 499.504 4.904 0 1 JJAF Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1 149708735 BUQZTAVOMLIZPS-UHFFFAOYSA-N 456.933 4.951 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC(C)(C)CN4CCCC4)cc3)oc2c1 168453133 NCOXINYMZJQZKL-GOSISDBHSA-N 460.578 4.998 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)C(F)F)n1)c1cn(-c2ccc(Cl)cc2)cn1 218304670 ISURFSGOOSPXEW-IIYDPXPESA-N 462.888 4.715 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Br)nc3[nH]2)C[C@H](C)O1 586968014 IZVLZDBNZQYCLT-STQMWFEESA-N 485.411 4.570 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586984115 HXTFMEIOGUISFV-NRFANRHFSA-N 491.455 4.589 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccnc(Br)c3[nH]2)c1 587050170 VHFBUPGVNUCWOT-SREVYHEPSA-N 462.735 4.764 0 1 JJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cccc(C(N)=O)c2[nH]1 587116940 CLVNSVNCYIDXCH-JTQLQIEISA-N 474.512 4.990 0 1 JJAF Ic1cccc(/C=C\c2nc3cccc(I)c3[nH]2)c1 587184371 RLXZJPBFLNMHOP-FPLPWBNLSA-N 472.067 4.943 0 1 JJAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cnnc(O)c2[nH]1 587199642 KKDOHUYTCFCIKB-NRFANRHFSA-N 475.549 4.788 0 1 JJAF CCCC[C@@H](c1nc2c[nH]c(=N)[nH]c-2n1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199672 NRBQTAWDDUIWTL-QFIPXVFZSA-N 456.550 4.829 0 1 JJAF O=C(O)C1=COc2ccc(Br)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587324656 SOUCKNATRVEUHZ-QPPBQGQZSA-N 497.272 4.909 0 1 JJAF CCOc1ccc(NC(=O)COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587433252 PDEQFLOWFFIVBJ-PIKZIKFNSA-N 489.524 4.609 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(N3C(=O)C=CC3=O)cc1)CC2=O 587474015 BVKNBIUGLOWNKJ-MUUNZHRXSA-N 453.494 4.683 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(C(F)(F)F)cc(Cl)cc12 587555928 MQPZHLLOUFRNCJ-IIBYNOLFSA-N 461.779 4.874 0 1 JJAF CCc1cc(=O)oc2cc(OC[C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc12 587613495 YEYKGIGOORHDQT-SQHAQQRYSA-N 458.466 4.860 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1ccccc1O[C@@H]2c1ccc(O)cc1 587615774 HIGHQVMZCXNVNN-MLKSZZLFSA-N 466.445 4.815 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cn3nc(C)c(Cl)c3C)c(=O)c3ccccc23)cc1OCC 587668297 IZUHLBHDRJWJCX-UHFFFAOYSA-N 480.952 4.668 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)CN3CCCCC3)c(=O)c3ccccc23)cc1OCC 587670940 WNRULUHPWGRXHO-IBGZPJMESA-N 463.578 4.623 0 1 JJAF CCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cc(Br)c21 587683595 ODOCCUHZDQFVBS-BIBXISHDSA-N 482.191 4.803 0 1 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480.624 4.934 0 1 JJAF Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)OC(C)(C)C 84604898 PWYWGJDVCMKQQI-UHFFFAOYSA-N 497.684 4.500 0 1 JJAF O=C(CN1CCOCC1)Nc1nc(-c2ccc(F)cc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 95580120 SPDKKFHNRBINFU-UHFFFAOYSA-N 495.917 4.561 0 1 JJAF COc1cccc([C@]2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)c1 140785592 LXJVTENXTCKJIN-QFIPXVFZSA-N 468.541 4.795 0 1 JJAF COC(=O)[C@@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@@H]1C 145579036 ZJDWHKJGZQEXAU-DQLDELGASA-N 478.570 4.883 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCCN4CCCCC4)c3)oc2c1 168467687 REDWFRCTBAUZEY-LJQANCHMSA-N 460.578 5.000 0 1 JJAF CC1=C[C@@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 169305915 DNNHVBUQDMNFSK-GEYQNNLUSA-N 452.407 4.664 0 1 JJAF CC1=Nc2ccnn2[C@H](c2cc(Cl)cc(Cl)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720858 WSNQJSLNGCEEPR-DHIUTWEWSA-N 486.378 4.989 0 1 JJAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(Br)cc2)cc1 169723671 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0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(I)c1O 587736586 BDRYDTLKTAMEKM-BCTVWOGZSA-N 492.126 4.531 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)n1 587763060 HQLIRTVALUMQEJ-ASSNKEHSSA-N 458.331 4.647 0 1 JJAF COCOc1cccc([C@@]2(c3ccncc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587779172 QNCVCICFILLJJA-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)N1 587841573 RFYNDIKVMCMVKC-YBTHPKLGSA-N 466.328 4.719 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)n1cc(Br)c(C)n1 587861401 OUAXHMUVADGWGF-LLVKDONJSA-N 457.250 4.746 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 587863499 LXFKDSUKBRDCLG-UHFFFAOYSA-N 490.459 4.833 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1[nH]c2ccccc2c1Br 587867274 WBIAZKDPVVRNIU-UHFFFAOYSA-N 465.229 4.905 0 1 JJAF COc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(C(C)=O)cc32)cc1 653786034 YHACXQUSQGXZKD-UHFFFAOYSA-N 487.625 4.920 0 1 JJAF 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DVALOPXWVWHIHY-GOSISDBHSA-N 492.066 4.957 0 1 JJAF CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c([C@H](O)c3ccc(F)cc3)c2)c(C)c1 13602456 XJRSOPNLGPSYCH-HSZRJFAPSA-N 467.493 4.827 0 1 JJAF O=C1Nc2ccccc2C2=N[C@@H](CN3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN12 26291771 SPAPWHPOWVWEMJ-JYFHCDHNSA-N 486.019 4.724 0 1 JJAF N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1NC#N 28520782 QXAJGNKSKVWFIR-UHFFFAOYSA-N 450.388 4.645 0 1 JJAF FC(F)(F)c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c(NCc2ccccn2)n1 28569956 FEVBDKSSOLFBDM-UHFFFAOYSA-N 470.411 4.672 0 1 JJAF CN(CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1ccccc1Cl)CC(=O)O 28958415 AGISHHMJNYUOPX-UHFFFAOYSA-N 453.922 4.840 0 1 JJAF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 40165338 JGWWMNVPHKMUCV-WOBXFXBNSA-N 475.563 4.572 0 1 JJAF endogenous,in-man O=C(O)CCCSc1nc2cc(Cl)cnc2n1Cc1ccc(Br)cc1F 40506123 WTYYEEQLHAFXBL-UHFFFAOYSA-N 458.740 4.992 0 1 JJAF CCc1ccc(S(=O)(=O)Nc2ccc(CCN3CCC(N4CCCCC4)CC3)cc2)cc1 45189877 AXWKRCMBLVBQTI-UHFFFAOYSA-N 455.668 4.543 0 1 JJAF C/C(NNC(=S)N1CCc2cc(C(=O)O)ccc21)=C1/C(=O)N(c2ccc(C)c(C)c2)c2ccccc21 64539515 CYSUMMUYXPBFHU-BWAHOGKJSA-N 498.608 4.853 0 1 JJAF COc1ccc(CCN2C[C@H](CNC(=O)c3cccc(Cl)c3)[C@@H](C(C)(C)C)C2)cc1OC 71318504 WSUPVZFUORSXHP-UNMCSNQZSA-N 459.030 4.924 0 1 JJAF CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)OC2CCCCC2)C1 73162343 CNQOCHYIFUDWAM-UHFFFAOYSA-N 470.591 4.933 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95687769 DTGLJBVANQBZPE-OUDXUNEISA-N 494.636 4.547 0 1 JJAF CCn1c(C(=O)NCCC(=O)O)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 96285604 RIBJFBSMBMHIBQ-DEOSSOPVSA-N 486.653 4.913 0 1 JJAF COc1ccc(-n2c(SCC(=O)N3CCCCCC3)nc3c4ccccc4nc-3c2O)cc1 100705429 VAVYSFZMHMVPHU-UHFFFAOYSA-N 462.575 4.734 0 1 JJAF NCCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12 101696426 ZTRPYBVDSJVCIA-UHFFFAOYSA-N 499.592 4.952 0 1 JJAF C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1 141486576 RAHSHQQWQIMPOG-LBPRGKRZSA-N 477.323 4.994 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCN(O)C(N)=O 143288418 WMINPMDZGYFQFP-UHFFFAOYSA-N 477.924 4.884 0 1 JJAF Cc1ccc(CSC[C@@H](CO)NC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1 165743326 XOEVTGZEFFYXAD-RUZDIDTESA-N 475.614 4.567 0 1 JJAF COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@H](C)N3C(C)=O)cc1 223198521 UBIAANPPYMMVSI-SSOJOUAXSA-N 492.597 4.842 0 1 JJAF NCCO[P@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231944489 MUJGIVXHPSNEKN-HJQXAUSJSA-N 487.618 4.505 0 1 JJAF CC1(C)C=C(O[C@H]2c3c(ccc4ccc(=O)oc34)OC(C)(C)[C@H]2O)c2cc3ccc(=O)oc3cc2O1 238745323 AJNINHRTGHRGJI-UIOOFZCWSA-N 488.492 4.701 0 1 JJAF C[C@H]1[C@@H](c2ccccc2)OC(=O)CCC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C 254134985 VHDCLXBXMSVMBZ-NHZRIVAWSA-N 483.008 4.834 0 1 JJAF CCc1oc(OC)c(Cc2c(O)c3c(c(C(=O)[C@@H](C)CC)c2O)OC(C)(C)C=C3)c(=O)c1C 299835213 MAUOMGIGPCELOL-ZDUSSCGKSA-N 456.535 4.934 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(F)c(F)c(F)c(F)c3[nH]2)C[C@@H](C)O1 586968164 KZCGAFSMTAOPDI-PHIMTYICSA-N 477.487 4.968 0 1 JJAF COc1cc(Br)c([C@@H](N)c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1OC 586975011 IOZNRUHRQUDFGK-OAHLLOKOSA-N 480.668 4.943 0 1 JJAF CC1=C(c2ccc3[nH]c(-c4cc(Br)c(Br)n4C(C)C)nc3c2)NNC(=O)C1 587004859 ACHMJQCGMQSDFS-UHFFFAOYSA-N 493.203 4.893 0 1 JJAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587034256 GKHYINTVOQGLFD-GOSISDBHSA-N 459.575 4.804 0 1 JJAF COC(=O)c1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2c(F)c1Nc1ccccc1 587052459 BJKIOEDJMOTZGW-MRXNPFEDSA-N 454.889 4.834 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2ncc[nH]c-2n1 587057217 OMEWZQOISCPMLC-AAEUAGOBSA-N 450.326 4.741 0 1 JJAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cccc(I)c2[nH]1 587168421 VOIOZDZZBFTBPL-HNNXBMFYSA-N 450.255 4.676 0 1 JJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(O)c1 587241228 XYRKOTQLNOLALR-UHFFFAOYSA-N 489.475 4.719 0 1 JJAF C[C@@]1(c2cc3c(cc2Br)NC(=O)CO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325105 WOGURARCPSMPEP-VWNXMTODSA-N 498.304 4.899 0 1 JJAF COc1ccc(C)cc1[C@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347445 DKLREKMEJMUBEX-RSXGOPAZSA-N 450.462 4.968 0 1 JJAF Cc1cccc2nc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(Br)n12 587542067 FJVYCIVVKFSSFM-DYESRHJHSA-N 451.276 4.814 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1Cc1ccc(Cl)cc1 587548270 PAJUFSSZEIBJDU-SQJMNOBHSA-N 461.905 4.871 0 1 JJAF Nc1ccccc1C(=O)OC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576209 GECFBVLXLVPGML-CUBQBAPOSA-N 467.477 4.689 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H]1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589308 UMWQCUXUNLGTNW-KWYTWIKJSA-N 451.519 4.902 0 1 JJAF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587613650 OODGGMMSMWPJOA-CJFMBICVSA-N 460.511 4.757 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(=O)OC(C)(C)C)cn3)c(=O)c3ccccc23)c(O)c1 587664807 JFTRLERSTFOBEM-UHFFFAOYSA-N 486.572 4.955 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c3cc(Br)ccc3nn2C)N1 587678042 BIRHEFVAEDUZAE-VVVCHXIZSA-N 453.153 4.861 0 1 JJAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587700519 BMOMDEVTLVSIDP-PRWKNARSSA-N 490.291 4.905 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587710565 STDVBWKSTUPSAF-NSPYISDASA-N 471.292 4.659 0 1 JJAF COc1cccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1O 587786092 HFTUBVVGQCXNMQ-UHFFFAOYSA-N 463.437 4.764 0 1 JJAF COc1ccc(C[C@H](C)c2nc3c(I)cnc(Cl)c3[nH]2)cc1OC 587925649 FTGATAAQTUZTNA-VIFPVBQESA-N 457.699 4.579 0 1 JJAF COc1ccc(-c2cc(O)n(-c3cnc(Cc4ccc(F)cc4)nc3)c2O)cc1Br 587944779 HIXPZKVSFYRLRJ-UHFFFAOYSA-N 470.298 4.847 0 1 JJAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2cc(Cl)cc(Cl)c2)CC1 621476152 VKPSNAVSVZRTOO-IYARVYRRSA-N 485.795 4.648 0 1 JJAF COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN[C@H]3c2ccccc2)ccc1-n1cnc(Cl)c1 653713242 KXRFLRBMOABABP-QHCPKHFHSA-N 487.995 4.840 0 1 JJAF COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12 653778055 JDLKFESGMIUTAM-VJANTYMQSA-N 492.645 4.881 0 1 JJAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962731937 VAELQOIWVYZGST-IFMALSPDSA-N 468.475 4.969 0 1 JJAF CCOc1cc([C@H]2c3cccc(Br)c3CCN2C)cc(I)c1O 963288860 GLBLJRNTSQLOSJ-KRWDZBQOSA-N 488.163 4.735 0 1 JJAF COc1cc2c(cc1OC)[C@@H]([C@H]1C[C@H]3C=C[C@@H]1C3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796741 TULMVWZUJTYSRC-AMRWXGPJSA-N 456.542 4.706 0 1 JJAF CN(C)[C@H](CNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)C1CC1 1857543243 PTIPLSJNGMHWDY-OAQYLSRUSA-N 466.630 4.625 0 1 JJAF Cc1cc(-c2ccc3sc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)nc3c2)n(C)n1 1857607130 RGLQUAACTPRJLZ-UHFFFAOYSA-N 494.690 4.706 0 1 JJAF C[C@@H](C[C@H]1C(=O)N(C)C(=C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356619220 XJCMCNILUZGERI-WEDXCCLWSA-N 459.028 4.572 0 1 JJAF CC=C1CN[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(CCN)c[nH]c4c3)C[C@H]1[C@@H]2C(=O)OC 2356743689 XMQXQSUADSKRFS-IJEQNIMCSA-N 482.628 4.552 0 1 JJAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CC[C@H](C)CC(=O)CC[C@@H](O)COC(C)=O 2356795949 MQMDOMYLCZJWMS-WOYNUSMLSA-N 452.632 4.837 0 1 JJAF O=C1c2c(-c3ccc(Br)cc3)noc2CCN1Cc1cn(-c2ccc(Cl)cc2)nn1 95566742 QLHFSNYMGVFUPT-UHFFFAOYSA-N 484.741 4.537 0 3 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 769317 NTDXWSXRUVHLME-VWNXMTODSA-N 450.922 4.765 0 1 JJAF C[C@H](O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1 13738586 IZBZXMFQVPZEGF-UUMRBEHKSA-N 479.621 4.676 0 1 JJAF CSc1ccc([C@@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 13741983 DFJHHZAILUSFCZ-DEOSSOPVSA-N 481.643 4.888 0 1 JJAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCCCC4)CC(=O)N32)cc1 15956301 NHFLEOHVRUDGBR-LEAFIULHSA-N 499.611 4.752 0 1 JJAF biogenic O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 20134615 JPPUZTAKOLVCCO-DHIUTWEWSA-N 454.555 4.865 0 1 JJAF CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(=O)NC)CC1 26674970 QJNIPJCUBGLBFL-QZTJIDSGSA-N 471.642 4.798 0 1 JJAF CC(=O)c1cc(S(C)(=O)=O)cc2c1[C@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)O 28821740 RUJWEZQGWGHKEV-QVKFZJNVSA-N 458.963 4.924 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCCN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 28869889 WAPXCWVANCEDGJ-MHZLTWQESA-N 451.570 4.531 0 1 JJAF COc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCCN1CCOCC1 40899611 HXKNWYUOIAOBMC-UHFFFAOYSA-N 470.932 4.680 0 1 JJAF COc1cccc(-c2cc(-c3cn(-c4cc5ccc(OC(C)=O)c(C)c5oc4=O)nn3)ccc2OC)c1 53298730 JQFRUMHHZVJSIP-UHFFFAOYSA-N 497.507 4.959 0 1 JJAF Cn1nnnc1SCC(=O)Nc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C)cc1 58502119 ZDIPQCJKMKZHOX-UHFFFAOYSA-N 481.585 4.675 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccco2)n1 82141849 AWPLXPDEAVXYLN-QFBILLFUSA-N 450.539 4.674 0 1 JJAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144463 DAUJXHDEINIZAC-KDURUIRLSA-N 490.604 4.900 0 1 JJAF CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]13CCN(CC1CC1)[C@@H]2C5 100929692 OMUSJJBIQWMCAN-GSDPDGKRSA-N 456.586 4.791 0 1 JJAF CC(C)CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2 101145101 GKGGRNXTYYJBPH-UHFFFAOYSA-N 456.472 4.841 0 1 JJAF CCCc1ccc([C@@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 101980182 LRZIIDDMLMCOJY-KTSIHCBESA-N 453.364 4.697 0 1 JJAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)cc2C1 167955796 QBAFHMSHHDBBRB-UHFFFAOYSA-N 466.541 4.512 0 1 JJAF COCCOc1cc(F)ccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695963 LKHXABWGAXRVIH-FTJBHMTQSA-N 493.531 4.999 0 1 JJAF COc1cc([C@H]2NC(=O)N=C(C)[C@H]2C(=O)OCc2ccccc2)ccc1OCc1ccccc1 169729933 KGAMCDQKVIMHPI-JWQCQUIFSA-N 458.514 4.859 0 1 JJAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(C(F)F)c(F)c2)cn1 221920136 BRHQSNMICOTJLU-PSVSLLHZSA-N 482.413 4.734 0 1 JJAF CO[C@@]12CCc3ccc(C)c(C)c3C1=CC[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]3CC[C@]12C 238781096 VTDWUHQUEUBDSA-JBVVEPJJSA-N 468.634 4.677 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254094771 ZSXCQUHBSATCCZ-INKZHQOQSA-N 483.608 4.695 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)C(CO)(CO)[C@H]2CC4)O1 257405384 DIKWKAQBKMFLHS-AFMLLJGUSA-N 472.666 4.776 0 1 JJAF endogenous,in-man C[C@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@H](C)O)c3)[C@H]3[C@H](CCCCCO)SC[C@H]32)c1 261187899 YAVVBUPIJGQGPK-RJGJBJKLSA-N 498.689 4.636 0 1 JJAF COc1ccc(S(=O)(=O)Cc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1 586921089 XBPHXTDVKVSADQ-UHFFFAOYSA-N 489.475 4.817 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cccc(OC(F)(F)F)c2[nH]1 586978510 UYCSYWLTFBSZIT-JTQLQIEISA-N 495.093 4.935 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3cccc(Br)c3)nc2c1 586984620 TYDSFQAPHNCMAD-CQSZACIVSA-N 467.161 4.507 0 1 JJAF CCOC(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(OCC)cc4oc3=O)nc2c1 586998989 RFLYWFKUMWZZJO-UHFFFAOYSA-N 457.280 4.674 0 1 JJAF COc1cc(C)c(N)c(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587250381 VJNKHOXWRRGHMV-UHFFFAOYSA-N 476.480 4.949 0 1 JJAF COC(=O)C[C@]1(Cc2cc(F)c(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335270 QLXWPQUJKOBIAD-ZCYQVOJMSA-N 474.406 4.852 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375340 MQOKOFKFPFCVJF-NZQKXSOJSA-N 474.893 4.633 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCc4c(Br)c(Br)c5c(c41)CCO5)[C@@H](C2)C3=O 587417464 MQGPTNNRNDEXIT-ZSEKCTLFSA-N 492.163 4.744 0 1 JJAF C[C@H](n1cc(C(F)(F)F)ccc1=O)[C@]1(/C=C/N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509219 RDCNRZXWKOJWDR-WPSJDDGGSA-N 460.496 4.786 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552734 CKFURNHYOPDWSS-URXFXBBRSA-N 456.853 4.995 0 1 JJAF COc1ccc(-c2nc3ncccn3c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587587622 NNPWLNHBWDSUHF-RLWLMLJZSA-N 465.465 4.813 0 1 JJAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(-n3nnc(C(=O)OC)c3C(=O)OC)c2c1 587642647 PBKOPKXIOPHHJW-ZDUSSCGKSA-N 450.470 4.641 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1 587699058 WRYHNDBXRZKTMP-YBTHPKLGSA-N 456.739 4.893 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(I)cccc32)N1 587734972 UDAHNCLXRKQREG-XTZNXHDOSA-N 472.139 4.917 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587760362 PJFMDQQZFWGUBJ-SZNDQCEHSA-N 479.394 4.590 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccccc2OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800035 DZEBPULOHQTSIA-LFVRLGFBSA-N 478.358 4.553 0 1 JJAF CCOC(=O)C[C@]1(c2ccccc2OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802474 SHAQPGOOGCDLFE-RCDICMHDSA-N 450.348 4.718 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2\NC(=O)CS2)(c2cccc(Cl)c2)N1 587854043 BDZNSASXJVXEDG-KUALTUJUSA-N 467.791 4.724 0 1 JJAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccccc3C(F)(F)F)C2)nnc1-c1cccnc1 653730569 UFUQIVBOXLXINJ-WIYYLYMNSA-N 488.583 4.589 0 1 JJAF COc1cc(OC)c2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@]21NCCc2cc(C)c(F)cc21 962378851 UVYLBWVFTCOURP-MUUNZHRXSA-N 477.532 4.991 0 1 JJAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(OCc3cn4ccccc4n3)cc2)N1 962641550 XXTKNKYAZZZNHP-XXBNENTESA-N 483.446 4.500 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCC[C@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962695980 JRFNOHMRUQFWTM-RTNRFSENSA-N 486.506 4.838 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cc(OC(F)(F)F)ccc2F)N1 962931895 ZGYRKEHCEODJMH-SFTDATJTSA-N 463.383 4.911 0 1 JJAF O=C(O)c1ccc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)cc1F 962977365 OYVGMWVWXJHTIY-GHTZIAJQSA-N 461.823 4.811 0 1 JJAF COc1cccc2cc3c(nc12)[C@@]1(C=C(NN(C)c2ccc(C(F)(F)F)cn2)CCC1)NCC3 963036784 OJTIOSAWFCKHLF-XMMPIXPASA-N 469.511 4.707 0 1 JJAF O=C(Nc1cccc(Nc2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1)c1cc(O)nc(O)n1 1772610063 UUZGUKBIDZHYBK-FMIVXFBMSA-N 464.485 4.930 0 1 JJAF O=C(Nc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O 1772640959 KSHZKYYHKCIMEQ-UHFFFAOYSA-N 450.535 4.779 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccc(F)cc3)c21 1857771846 HNPXJDFVFVHUPC-NDEPHWFRSA-N 470.548 4.529 0 1 JJAF C[C@]12CC[C@H](COC(=O)c3ccccc3)[C@](C)(CCc3ccoc3)[C@@H]1C[C@@H](O)C=C2C(=O)O 2356527631 KRLNRFUNUIQBKJ-KDIMAKPLSA-N 452.547 4.884 0 1 JJAF CC(=CC=C[C@@H](C)CCC=C(C)C[C@@H]1OC(=O)C(C)=C1O)CCCC1=CC(=O)N(CCO)C1 2356666830 FAEZIVZIULRXKC-DVECYGJZSA-N 457.611 4.930 0 1 JJAF COc1cc(OC)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1 13585689 ANDOOPVMUPEKIY-UHFFFAOYSA-N 464.543 4.539 0 1 JJAF O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)[C@H]1O)c1ccc(Cl)cc1 28568980 XBEDYLSMHDJNSC-CKNOQMABSA-N 481.835 4.533 0 1 JJAF COc1ccc(CN2C=CC=C3C2=Nc2ccccc2N(Cc2ccc(OC)cc2)S3(=O)=O)cc1 28638845 SBVYWSMGPHTNEK-UHFFFAOYSA-N 487.581 4.997 0 1 JJAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 38401383 JRAJZNZMTCVXRW-UHFFFAOYSA-N 460.896 4.782 0 1 JJAF CCC[C@H](CNCc1cccc(I)c1)CNc1cc(=O)c2ccccc2[nH]1 38472357 NCHAMIJSNWAQGU-QGZVFWFLSA-N 475.374 4.751 0 1 JJAF O=C1N(CCNC2CCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2 40403421 MDYPWJYGLCDMIE-UHFFFAOYSA-N 487.475 4.776 0 1 JJAF CCC(CC)(c1ccc(NC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1 71295331 UPYCIZFGNHQSSV-JYFHCDHNSA-N 457.655 4.960 0 1 JJAF Nc1c(F)c(NCCNc2cccc3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 72126967 CZDAWGPYKSATMX-UHFFFAOYSA-N 464.472 4.572 0 1 JJAF COc1cc(C(=O)c2coc3c(Br)c(Br)c(O)cc23)cc(OC)c1OC 72176176 RPLLBXTYJGPAJV-UHFFFAOYSA-N 486.112 4.920 0 1 JJAF COC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21 73199028 LCLGRGSZAHBYKL-MMINWYLUSA-N 462.525 4.651 0 1 JJAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)NCC3CCCCC3)co2)cc1 82074221 JYPBCZITXMZGKI-DEOSSOPVSA-N 475.589 4.662 0 1 JJAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCC3CCCCC3)c2cc1OC 82124992 YOHZWSBGZSGUKV-QFIPXVFZSA-N 450.583 4.809 0 1 JJAF C[C@@H](Cc1nc2c(NCc3cccc(F)c3)ncnc2n1CCCN1CCCC1=O)c1ccccc1 82184634 IUHCAFAZGUUTNK-FQEVSTJZSA-N 486.595 4.936 0 1 JJAF OC[C@H]1C[C@@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 96274031 RCNOZNMHXCFQMD-QZTJIDSGSA-N 464.418 4.831 0 1 JJAF COC(=O)[C@@]1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C=C1COC(C)=O 103283092 IMFNPYHZBMFOTB-XMMPIXPASA-N 476.356 4.629 0 1 JJAF COCCOc1cc2c(cc1OC(C)C)C(=O)c1c(n(CCOC)c3cc(C#N)ccc13)C2(C)C 114803328 VDWLPQGJCGDHQJ-UHFFFAOYSA-N 476.573 4.842 0 1 JJAF CCN1CCO[C@@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114822458 HMNGFRURISAKFO-OAHLLOKOSA-N 463.365 4.788 0 1 JJAF O=C1N=C2/C(=C/c3ccc(Br)cc3)CNC[C@@H]2[C@@H](c2ccc(Br)cc2)N1 169730003 IYKOKWZYMIIDDC-QWXUZBRKSA-N 475.184 4.720 0 1 JJAF CN1CCN(CCN2CCC3(N4CCCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 195442586 VALDCGCKOXHEMM-NXFCCEIPSA-N 486.748 4.894 0 1 JJAF NC1=N[C@@](c2cc(NC(=O)C3(c4ccc(Cl)cc4)CCC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226082540 WXQHCSRIQAGPFT-PRCFCKQXSA-N 463.887 4.733 0 1 JJAF COc1cc(-c2ccccc2)nc2c(F)c(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12 261187019 XTSWSMBDXLBRMB-QIBWUCFDSA-N 469.520 4.970 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299881794 ORAXTWNGRVPMHJ-NOOIUNMQSA-N 478.976 4.550 0 1 JJAF COc1ccc(C[C@H]2c3ccc(NCC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474608413 LLIJHFDYTUKWGP-NDEPHWFRSA-N 499.655 4.984 0 1 JJAF O=S(=O)(CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccc2c(c1)CCC2 586920870 SPLMQLLMPNWZFU-UHFFFAOYSA-N 489.313 4.729 0 1 JJAF CN(Cc1nc2cc(Br)c(Br)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929683 YMTKIPGYHYECOS-UHFFFAOYSA-N 493.608 4.562 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3c(Br)ccnc3[nH]1)N2 587030907 JMWOGRWVORXMCQ-VKRGWIQLSA-N 450.387 4.847 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cccc(Cl)c1 587072057 SOYLZNXDVWVZLK-NRFANRHFSA-N 471.001 4.857 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@](N)(c3ccccc3OCC)C(F)(F)F)nc2c1 587092922 OUGKZCAZTFTUQU-LJQANCHMSA-N 486.288 4.665 0 1 JJAF FC(F)(F)Oc1ccc2c(-c3nc4c(Br)ncc(Br)c4[nH]3)n[nH]c2c1 587126459 BJJFJOVRSBXXSM-UHFFFAOYSA-N 477.038 4.925 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Br)cnc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240464 UDBXCLNZGVHJBG-JTBRIISXSA-N 485.810 4.929 0 1 JJAF CCOC(=O)/C(=C\N(C)C)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331644 BNLPXLCOFVNNIG-YGKUWRBKSA-N 475.516 4.794 0 1 JJAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336326 MUVJIFVLURAQEL-BDYUSTAISA-N 461.489 4.941 0 1 JJAF C[C@@]1(c2nc(Br)cnc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549753 YAJVOSRMOYOQFC-AUUYWEPGSA-N 492.123 4.584 0 1 JJAF CCOC(=O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587583291 RGOGXNWAKHNEGX-SQHAQQRYSA-N 473.525 4.875 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 587590109 QZDRQSJGWCXDGN-HOFKKMOUSA-N 497.551 4.648 0 1 JJAF Cc1c(C)c2ccc(OC[C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2oc1=O 587611988 SUKFXHGWPGYUPM-WNCULLNHSA-N 458.466 4.915 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c3cc(Br)ccc3nn2C)N1 587687533 UZEZFXPSZHHAGC-XLFHBGCDSA-N 453.153 4.861 0 1 JJAF CCOC(=O)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1C(=O)OC(C)(C)C 587755126 OGOUUEJUYYIKAB-BUXKBTBVSA-N 481.362 4.973 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587791568 GLSLUDQACCRQQJ-PUAOIOHZSA-N 488.445 4.983 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849225 RKUTXMYCUWVSHX-ODXCJYRJSA-N 454.361 4.642 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 587866506 MBVFULJVSTZEJF-QGZVFWFLSA-N 457.452 4.969 0 1 JJAF O=C(C[C@@H](c1cccs1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1 653716375 YRMLKHSYNCWQNR-IBGZPJMESA-N 470.554 4.788 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2F)c2cccc(F)c2CCN1[C@H]1CCSC1 962706864 JRJUXMSVOKGTBQ-NYHFZMIOSA-N 482.390 4.898 0 1 JJAF C[C@H]1CN(c2cc(N3Cc4c(cccc4-c4ccc(OC(F)(F)F)cc4)C3=O)ncn2)C[C@@H](C)O1 1772576624 JUCAGMSQJKFFIX-IYBDPMFKSA-N 484.478 4.816 0 1 JJAF O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3)CC2)CC1 1772582436 LVRYFOYDXSSYJJ-UHFFFAOYSA-N 499.080 4.501 0 1 JJAF O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1 1772597894 UEELPDUETDSIAP-RUZDIDTESA-N 488.538 4.906 0 1 JJAF COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCN1C[C@H](C)O[C@H](C)C1 1857620542 JZCBYOHTXLTSKH-XHLHXLRASA-N 456.970 4.719 0 1 JJAF CN[C@@H]1[C@H](O)C[C@H](O[C@@H]2CC=C(C)CC(C)=CC=CCCCCNC(=O)C=CC=C[C@@H]2C)O[C@@H]1C 2356696114 ITUGKYIZQDNKMM-XOPPZOBZSA-N 486.697 4.733 0 1 JJAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61929342 WFXGRRKSZGUJJP-RUZDIDTESA-N 489.037 4.639 0 3 JJAF COc1ccc(-n2nnnc2[C@H](CCc2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 95568942 REOVYWSWZAWMTB-ISXPZDICSA-N 494.643 4.676 0 3 JJAF CC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)c3c4c2[C@H](C)CC[C@H]4[C@H](C)C[C@@H]3C=C(C)C)O[C@@H](C)[C@@H](O)[C@H]1O 104159790 HFQFBJRODSDUQO-AXBPYFMHSA-N 488.621 4.548 0 3 JJAF COC(=O)[C@@]12CCCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)NCc1ccc(C)o1 203472309 SRCPURVLUKRPGQ-AJTFRIOCSA-N 499.007 4.566 0 3 JJAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2ccccc2F)cc1 770106 DYVKQWNAXYBFFS-AHKZPQOWSA-N 475.564 4.741 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 772499 HDSDPACTXZZNDA-OZXSUGGESA-N 494.975 4.817 0 1 JJAF CCCCCN1CC(=O)N2[C@@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2111135 JHWCFENHBBCKQD-QPPBQGQZSA-N 480.406 4.806 0 1 JJAF biogenic CC(=O)NCCc1c([C@H](c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12 3975979 RQFQDFNOTVWEFF-RUZDIDTESA-N 465.553 4.584 0 1 JJAF biogenic Cn1cccc1C(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 4238133 HDNYWUOXTNUXMK-UHFFFAOYSA-N 459.434 4.801 0 1 JJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2ccccc2S(=O)(=O)O)cc1 13553370 QNXBSCCMDWFLEQ-VEXUSMLFSA-N 488.650 4.639 0 1 JJAF Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nn2n1 13582758 MYSOMHSTKVRJRA-UHFFFAOYSA-N 454.465 4.816 0 1 JJAF O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cccc(F)c23)CC1 13826839 JQNPXPMENUSCSJ-UHFFFAOYSA-N 463.578 4.924 0 1 JJAF C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCC(=O)O)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 13835904 FKSFYVXNVAIHFV-LHDPSMIPSA-N 478.969 4.982 0 1 JJAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCC(=O)O 13863464 VUXUVFLJZDSQCW-LEWJYISDSA-N 454.567 4.790 0 1 JJAF CCCCc1cn(-c2ccccc2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1 25998610 OXCBPWVHMRRTNH-UHFFFAOYSA-N 479.588 4.834 0 1 JJAF CN(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1 26641039 JTZAQLRMOKJWRW-LJQANCHMSA-N 452.382 4.853 0 1 JJAF O=C(OC[C@@H]1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O 27194261 AHRSQGNUSVEEMW-HSZRJFAPSA-N 482.580 4.989 0 1 JJAF CN1CCN(c2c(/C=C3\SC(=S)N=C3O)c(-c3ccccc3)nn2-c2ccccc2)CC1 28822839 BGQSOXLRMUQFAS-SILNSSARSA-N 461.616 4.620 0 1 JJAF O=C(O)CC/C=C\CC[C@@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 33989962 IOFUFYLETVNNRF-IDOLJYPFSA-N 477.601 4.730 0 1 JJAF in-vitro CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@](C)(C(=O)N(C)C)c1ccccc1 38149617 OYDVTUOOJHLOCO-IBGZPJMESA-N 462.434 4.829 0 1 JJAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@H]4CCCNC4)c(C)c3oc2=O)ccc1O 71330145 BUXIZSXPDPJWIN-NRFANRHFSA-N 462.546 4.699 0 1 JJAF COc1ccc(Oc2nc(NCC3CCCCC3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1 82066488 SDBSMYZJWSCVCR-UHFFFAOYSA-N 498.628 4.722 0 1 JJAF CC(=O)N1CCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccccc3C)n2)CC1 82177409 ZYHDCDRKEXVEJY-UHFFFAOYSA-N 455.587 4.911 0 1 JJAF COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12 84615369 CSVBSUUJDQMTLY-UHFFFAOYSA-N 490.869 4.959 0 1 JJAF CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1 84713079 QYLHIQHJHCIUAA-UHFFFAOYSA-N 452.484 4.911 0 1 JJAF O=C(C[C@H](c1ccc2ccccc2c1)C(C(=O)O)C(=O)O)c1ccc(I)cc1 95572848 XUXYLJKUDQCOMY-GOSISDBHSA-N 488.277 4.586 0 1 JJAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1C(F)(F)F 101403115 AAMGFBVEDVRXBV-CFLQYTFWSA-N 476.511 4.733 0 1 JJAF Cc1c(Br)c(=O)n(C2CCCC2)c2nc(N[C@@H]3CCCCN3c3cccnc3)ncc12 140101003 DQSONUYTLIBYOC-IBGZPJMESA-N 483.414 4.801 0 1 JJAF O=C(O)c1ccc(NC(=O)c2nc3ccccc3nc2Oc2ccc(OC(F)(F)F)cc2)cn1 143161475 MSBGVOJKIRXDSD-UHFFFAOYSA-N 470.363 4.666 0 1 JJAF COc1cc(Nc2ccc(S(=O)(=O)NCc3ccco3)c(C(F)(F)F)c2)cc(OC)c1 145390852 IMRLDBWTVGRTPM-UHFFFAOYSA-N 456.442 4.538 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H]2CCCC(=O)[C@]2(C)CC[C@H]1C)OC(C)=O 169308917 CFAQHNXFFGIQEX-BRMKWVOXSA-N 450.572 4.522 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695137 OXFMKOXMQHVKPB-DNQXCXABSA-N 475.541 4.860 0 1 JJAF CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1 200168385 GHWORRGATPFLPH-SVCOBJLLSA-N 452.632 4.679 0 1 JJAF COc1cc(-c2ccc3ncc([S@@](C)=O)c(N4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O 203989643 CNYPZVLROHUNBH-MGBGTMOVSA-N 488.053 4.785 0 1 JJAF CCN(CC)CC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1 219764607 QQPBMVDZMQPPMO-JOCHJYFZSA-N 457.582 4.923 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2ccc(C(F)(F)F)cc2)cc1 299864813 MYBJIOJLCOWPHU-JTHBVZDNSA-N 471.504 4.881 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299880581 MNDHQGUWZHMNSS-OZNIXHKMSA-N 492.660 4.984 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299885285 VFQXZRCMPHKOOC-IUAQSZDVSA-N 479.580 4.847 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586945725 KSBKLCQCOYHQIT-UHFFFAOYSA-N 461.487 4.989 0 1 JJAF Cc1cc(Br)cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586950679 KJXWWACBRCNSDM-UHFFFAOYSA-N 463.401 4.566 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)nc1-2 586966168 ILHBUJRGQVZQSL-UHFFFAOYSA-N 465.892 4.786 0 1 JJAF COc1ccc([C@@H]2CC(=O)Cc3nc4ccc(O)c5c4c(c32)-c2ccccc2C5=O)cc1OC 586992586 PWEWMSUJZVBRMR-SFHVURJKSA-N 451.478 4.816 0 1 JJAF COC(=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1OC 586999695 FPUBUDDCBSWCCP-UHFFFAOYSA-N 467.323 4.795 0 1 JJAF FC(F)(F)Oc1cc(Br)c2[nH]c(-c3cnn4cc(Br)cnc34)nc2c1 587005987 DBSJCCSSEKEQCN-UHFFFAOYSA-N 477.038 4.696 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587141705 UWULQSUGHNJBTG-OAHLLOKOSA-N 475.876 4.743 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1 587142703 LMAHCRJDNMODAS-UHFFFAOYSA-N 476.327 4.941 0 1 JJAF CCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587171680 UMNBRBUWKVNQTJ-UHFFFAOYSA-N 493.969 4.617 0 1 JJAF CCCOc1cc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2cc1Br 587193188 DLSKDWQOFFFEPU-UHFFFAOYSA-N 460.372 4.634 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c4c3)o2)cc1 587193719 FHJUHKNYWVZGSX-HXUWFJFHSA-N 492.580 4.806 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355658 ZBNPROGQYOQTJT-UVJUKZLASA-N 450.462 4.603 0 1 JJAF CCCCc1c(CC(=O)N[C@@H]2CCOC2=O)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587363953 XSSLRXNPTMJIRH-OAQYLSRUSA-N 472.541 4.973 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCOc4c(Br)cc(Br)cc41)[C@@H](C2)C3=O 587417056 ITFUILQKNAGQJQ-HXPMCKFVSA-N 466.125 4.646 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc3c(c1)OCCO3)(c1ccccc1C(=O)O)CC2=O 587483700 GCHFTOBBQHLIHY-MHZLTWQESA-N 460.482 4.723 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(I)n[nH]c2c1 587572174 TYRJTXHEZNPPDO-FXAWDEMLSA-N 484.249 4.576 0 1 JJAF O=C(N[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCc1ccccc1 587575497 CGXQLILKWLNHBM-VQEMNGCCSA-N 459.498 4.962 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585919 ILNKXQVSJRJZGL-BWKNWUBXSA-N 473.437 4.669 0 1 JJAF Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c12 587657030 QLUBOQZIQFMLKT-UHFFFAOYSA-N 497.461 4.880 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cocn3)c(=O)c3ccccc23)c(O)c1 587661081 NUPXKHKYBFINFX-UHFFFAOYSA-N 460.534 4.852 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnn(C)c3C)c(=O)c3ccccc23)c(O)c1 587663999 VDMNXOLVOQDZFU-UHFFFAOYSA-N 487.604 4.906 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3nc4cc(F)c(F)cc4[nH]3)c(=O)c3ccccc23)c(O)c1 587668017 YLOGIABLAYXVQI-UHFFFAOYSA-N 461.472 4.759 0 1 JJAF COc1cc(Br)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587675832 DDKIIWCRHAUDOL-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cnn2[C@H]2CCCCO2)N1 587676546 FIWWQXJXCQOCPR-LGFNAOKASA-N 473.184 4.870 0 1 JJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719556 LFCOPPODBUAIMA-APBUJDDRSA-N 489.154 4.831 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3[nH]nc(I)c3c2)N1 587734644 SFPWOKCEHPXUQK-BCTVWOGZSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)ccc2I)N1 587740528 XTJYWKKUEXFWIZ-ZKANADHPSA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc3oc(N)nc3c2)N1 587747452 QSKQXVJEHCNINN-NPMABZOXSA-N 452.327 5.138 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587794755 PUUHWOAHFLGZBI-XMHCIUCPSA-N 452.364 4.808 0 1 JJAF COc1cc(/C=C/c2ccc(OCC(=O)NCCN(C)Cc3ccccc3)cc2)cc(OC)c1 653735471 NRZZYBUQUOESID-MDZDMXLPSA-N 460.574 4.501 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2cc3ccc(Cl)cc3nc2O)N1 963187014 RZYFBZKAPQXQOC-DLBZAZTESA-N 457.235 4.954 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)N2CCc3ncccc3[C@]23C=CCC3)c1 963579895 JRSOGUAWYKCTNR-XMMPIXPASA-N 451.448 4.903 0 1 JJAF COc1ccc([C@]2(c3oc4ccccc4c3N)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1OC 963614573 XKFWALTWIOTOBQ-OLRZCDJHSA-N 474.557 4.876 0 1 JJAF CC(C)CCNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772592631 LTYKSTZBACYLQK-UHFFFAOYSA-N 476.543 4.727 0 1 JJAF CCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1 1772605846 BIZUQUUVJGCMGX-UHFFFAOYSA-N 480.487 4.966 0 1 JJAF CC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CN(C(=O)N(C)C)CC2 1772622845 BJKRRQIZQPWPHY-JOCHJYFZSA-N 490.574 4.542 0 1 JJAF CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccc(F)cc5)nn4)cc3)nc2c1 1857538287 IKLBSPNRHYCZNY-UHFFFAOYSA-N 469.524 4.852 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5cc[nH]c5c4)[C@@H](Cc4ccccc4)C3)cc2c1 1857584565 GFLQSVHVRGINKA-DEOSSOPVSA-N 492.579 4.754 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1cc(CCCCCO)nn1 1857592088 GAGYCEORUZGCKR-HSZRJFAPSA-N 481.394 4.940 0 1 JJAF CCCS[C@@H]1C[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857600546 MRNRAYXKNHYLNZ-QHAWAJNXSA-N 468.040 4.997 0 1 JJAF O=S(=O)(c1ccc(Cl)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 1857753573 QBRGLOCDDQURPJ-UHFFFAOYSA-N 491.862 4.953 0 1 JJAF CCC1=C(C)[C@H](O)[C@H](Cc2c(O)c(C(C)=O)c(O)c3c2O[C@@](C)(CCC=C(C)C)CC3)C(=O)O1 2356436477 MVEOJJOXZDTJPY-JNMBUGSCSA-N 472.578 4.891 0 1 JJAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4Cc5c(oc(C)cc5=O)O[C@]4(C)CC[C@H]32)C1(C)C 2356721683 LZBXCRPVMLUQBA-JPZDUAEMSA-N 472.622 4.813 0 1 JJAF CC(=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)[C@H](C)C(C)C 2356733797 XWBSJQAHXPZQLU-KDRYUTBYSA-N 462.715 4.937 0 1 JJAF CCc1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(CC)C(=O)NCCc1ccccc1 61896595 GPAHFONCBKUKGX-UHFFFAOYSA-N 473.577 4.541 0 3 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NCc2ccccc2Br)cc1 4044027 VOLXRAMBHVAZNZ-IRLDBZIGSA-N 484.419 4.985 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4076279 BYKOJPAIQQVVJH-KWOQKUFVSA-N 487.358 4.944 0 1 JJAF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@@H]1c1cc(Br)ccc1F 4152660 LZAOTHLEQNWPOO-TZIWHRDSSA-N 463.347 4.995 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4211210 KPPLLYHNFPVXHJ-SONWIMMPSA-N 464.949 4.680 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc(O)ccc3[C@@H]12 13556102 OODBRCOEGXETBA-JBCZNIOISA-N 454.348 4.553 0 1 JJAF N[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F 14949022 CAQMKMNMFLNEDL-QGZVFWFLSA-N 481.490 4.952 0 1 JJAF C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCC1 14971879 APMDVWNRFWPHLV-MBSDFSHPSA-N 459.606 4.609 0 1 JJAF O=C(O)[C@@H](C1CCN(C(=O)/C=C/c2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 28824815 BIOQWEAWVQXRRD-IEGRTHAJSA-N 471.601 4.753 0 1 JJAF Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3COC(=O)N(C)C)c2n1 43021840 RNHHOFSDZDJQQZ-UHFFFAOYSA-N 465.941 4.769 0 1 JJAF CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)NCC3CC3)cc2)cc1 49036275 HWRUCHWFOZUVDF-UHFFFAOYSA-N 478.614 4.616 0 1 JJAF COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)CC(=O)[C@@]21O 66113043 AITHJNKCUXDEQP-OWAUWMPXSA-N 481.342 4.698 0 1 JJAF O=C(NCC1(N2CCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72178872 IUSWRJCQTWVTKR-UHFFFAOYSA-N 474.609 4.582 0 1 JJAF COc1ccc(CCNc2nc(N(C)Cc3ccccc3)nc3cc(OC)c(OC)cc23)cc1OC 82128388 LHXOFVQSSZORON-UHFFFAOYSA-N 488.588 4.955 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208441 WBUQIPXPGISUBU-QDSKXPNFSA-N 452.595 4.597 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NOC[C@]32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1 95579651 VLECNDVZIJTJSV-LKCKWYFFSA-N 474.536 4.829 0 1 JJAF CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F 115618241 VELUXFAMSJIQFI-UHFFFAOYSA-N 471.483 4.784 0 1 JJAF CCCc1cc2c(n1Cc1ccco1)[C@H](C)[C@H]1CN(C(=O)c3ccccc3)[C@@](C)(C(=O)OC)[C@@H]21 169363163 WFXBEVMUNKOKLH-JFRXHZBCSA-N 460.574 4.987 0 1 JJAF CN(CCOc1ccc(NC(=O)C2=CC=C[C@H]3C(=O)c4ccccc4N[C@@H]23)cc1)Cc1ccccc1 169366707 LHPYXYGSZVCKOB-LEAFIULHSA-N 479.580 4.925 0 1 JJAF COc1cc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]2c2ccccc2OC)ccc1-c1ccsc1 169695435 HTVPXRPDSDDWPE-DHIUTWEWSA-N 463.555 4.931 0 1 JJAF COc1cc2c(cc1OC(C)C)[C@@H](c1ccc(Cl)cc1)N(C1CCC(NC(N)=O)CC1)C(=O)C2 169708272 JJIDFPDJFTUZLI-OZTQUORISA-N 486.012 4.589 0 1 JJAF COc1cc(OC)cc(N(CCCN2CC(F)(F)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158870 IVLJANLBHIHWHO-UHFFFAOYSA-N 494.546 4.527 0 1 JJAF c1cc2cc(-c3ccc(-c4ccc5nc(C6=NCCCN6)cn5c4)cc3)oc2cc1C1=NCCCN1 204892680 BHNVBSQEDZEPJC-UHFFFAOYSA-N 474.568 4.894 0 1 JJAF CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12 261082486 BXGRLXRXUOGKTC-HDICACEKSA-N 457.500 4.868 0 1 JJAF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CC1 299847108 HPIIOCDKJSVOBG-ORMXYABYSA-N 488.669 4.924 0 1 JJAF CO/C(=C/C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@H](C)N(C)C[C@@H]1C 299857949 PCBUCYJGAZFAEG-OSVAENRISA-N 479.452 4.549 0 1 JJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(S(C)(=O)=O)cc4[nH]3)c(=O)oc2c1C 586918723 RGEFFDLMKBGDCD-UHFFFAOYSA-N 466.559 4.625 0 1 JJAF O=S(=O)(c1ncccc1-c1nc2c(C(F)(F)F)c(Br)ccc2[nH]1)C(F)(F)F 587127416 UBSVNHJYZHYHFX-UHFFFAOYSA-N 474.180 4.700 0 1 JJAF Cc1cc(Br)cc2c1NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587320591 BABGSAPYQFUUAR-AUSIDOKSSA-N 468.278 4.809 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(C=NN(Cc3ccccc3C(=O)O)c3ccccc31)CC2=O 587489148 SHCWDMSVGNZXMX-MHZLTWQESA-N 456.498 4.910 0 1 JJAF Cc1cc(Br)c2ncc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2c1 587543868 MACGTDNSOMUSDX-RXVVDRJESA-N 451.276 4.814 0 1 JJAF CCN(C(C)=O)c1cccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572727 QJPLZEVPGMHVPF-BYJLBXDESA-N 472.541 4.697 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C[C@H]1C[C@H]2CN1C(=O)OCc1ccccc1 587589138 UDSFSUGCHJRBDJ-PQWVSTDZSA-N 457.482 4.524 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2=O)cc1 587614601 DAHQURKSKSHFFQ-KMDNEMHUSA-N 480.472 4.961 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3ccc(C)c(C)c3)c(=O)c3ccccc23)c(O)c1 587667590 PNYMVMWQGNDOIH-UHFFFAOYSA-N 484.556 4.511 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2OCCCO)N1 587675930 BMURJFUPHHEMQB-JEOXALJRSA-N 473.180 4.736 0 1 JJAF COc1cc(Br)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587679702 RVYGVTMNOKSCKG-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587745075 UMYCZLLCPHMGSJ-LAJNKCICSA-N 450.352 4.550 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587800308 FJGFBISSLFIYGS-PEBXRYMYSA-N 450.348 4.718 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C=C(NN(C)c3ccc(C(F)(F)F)cn3)CCC1)N(C)[C@@H](C)C2 962561735 DXJGWHLXMWNLEW-FYSMJZIKSA-N 476.543 4.898 0 1 JJAF CN(C)c1ccncc1[C@]1(C(F)(F)F)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962635401 NGWHSHGJFDOKCR-BWKNWUBXSA-N 452.524 4.700 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCCc3nc(Cl)cnc31)N2C(=O)OC(C)(C)C 962701350 CHUJOVOVLHVADO-RPBOFIJWSA-N 487.959 4.500 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c(-c3ccc(Cl)cc3)nc3ncccn23)N1 962709753 RMHMGSIKBWHLEX-PKOBYXMFSA-N 490.844 4.896 0 1 JJAF CC(C)c1nn(C)c2c1C1(C[C@@H]3CC[C@H](C1)N3c1ncc(C(F)(F)F)cc1Cl)NCC2 962917734 GKBOSEYUVJSRRW-YLQYIJTPSA-N 453.940 4.783 0 1 JJAF Fc1cccc([C@]2(CC3OCCO3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1F 962949648 CREDZJPKSBMJIY-HSZRJFAPSA-N 469.450 4.642 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(N1)[C@H]1CC[C@H]2Cc2cc(Br)ccc2C1 963238424 YVJVMAPGXVWTPJ-UJLUDBCBSA-N 463.375 4.617 0 1 JJAF CCCN(CCC)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963807906 MNQNGNFSMBRPJQ-GDLZYMKVSA-N 491.632 4.790 0 1 JJAF CCCOc1ccc(NC(=O)CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1 1857540490 XNPZTMNHZWWXDJ-IBGZPJMESA-N 465.550 4.602 0 1 JJAF Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NC2CCCCC2)c1 1857556051 NUUAPTZQDCCEPP-UHFFFAOYSA-N 492.664 4.976 0 1 JJAF c1ccc(COc2ccccc2Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1 1857558678 XREGJGFQHDZASW-UHFFFAOYSA-N 473.529 4.757 0 1 JJAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3c(F)cccc3Cl)C2=O)cc(OC)c1OC 1857587517 NQQOOZLDYYBFTH-HMSDUJDUSA-N 459.901 4.751 0 1 JJAF COc1ccc(-c2nn(-c3ccccc3F)c3c2[C@H](c2ccc(F)cc2)CS(=O)(=O)O3)cc1 1857605778 RJLJMZJSPUKJAI-IBGZPJMESA-N 468.481 4.680 0 1 JJAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)C)cc1 1857614914 SJYWBQAXNVDUSZ-UHFFFAOYSA-N 469.589 4.809 0 1 JJAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CC[C@@H](C)CC(=O)CC[C@@H](O)COC(C)=O 2356795946 MQMDOMYLCZJWMS-DDKMDXNESA-N 452.632 4.837 0 1 JJAF O=Cc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O 2007418 KXQSQOALQLSOII-UHFFFAOYSA-N 450.466 4.534 0 1 JJAF CNC(=O)[C@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 3789054 FDHJOMMOPIZMFT-QFIPXVFZSA-N 456.498 4.544 0 1 JJAF Cc1c(CC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 8876985 YUAKFYVAOOFLLO-UHFFFAOYSA-N 481.589 4.679 0 1 JJAF biogenic C/[S@@](=N/CCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1 13782008 LIDKVULPNJVWON-SSEXGKCCSA-N 489.487 4.533 0 1 JJAF CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1 29125550 OEJDJDHNGIXEFB-UHFFFAOYSA-N 495.410 4.813 0 1 JJAF CCCCOC(=O)NS(=O)(=O)c1ccc(OC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 36176326 RDLIGIFXVBIQGT-UHFFFAOYSA-N 471.579 4.601 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)C/C=C/C(C)(C)O)c3O)O2)ccc1O 40392977 SHWLJHMWQFNVAC-DETBAYCCSA-N 454.519 4.725 0 1 JJAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)S(=O)(=O)O 40405726 IXUQPEQMTGBOKR-QHCPKHFHSA-N 476.487 4.784 0 1 JJAF O=C1c2ccccc2[C@@](NC[C@@H](O)c2cccc(O)c2)(c2ccccc2)N1Cc1ccccc1 40764440 FIGZJHXOQFBGAP-XRKRLSELSA-N 450.538 4.573 0 1 JJAF FC(F)(F)c1nc2c(OCCN3CCN(c4cccc5[nH]c(C(F)(F)F)nc45)CC3)cccc2[nH]1 40894319 RAWNXBFPDHQTHO-UHFFFAOYSA-N 498.431 4.678 0 1 JJAF CO[C@H]1c2c(c(CC=C(C)C)c(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O[C@@H]1C(C)(C)O 43022667 DTTYOIOSVDOSOG-DQEYMECFSA-N 452.503 4.599 0 1 JJAF biogenic CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCCCN(C)C)co2)cc1 82073340 OCQRKVRNLOWQHF-XMMPIXPASA-N 485.625 4.790 0 1 JJAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3cccc(Cl)c3)cs2)CC1 82192890 RRYLNUSLPXGIHW-SFHVURJKSA-N 497.086 4.734 0 1 JJAF CCCNC(=O)N1CC2(CCN(CC3CCCCC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95868891 SCGCJXSWEBTWIS-VWLOTQADSA-N 496.696 4.569 0 1 JJAF Nc1ncnc2c1c(Cc1cccc(NS(=O)(=O)c3c(F)cccc3F)c1)cn2C1CCCC1 96928060 KHXWUFRFWLVSHJ-UHFFFAOYSA-N 483.544 4.798 0 1 JJAF CC(C)c1cc(=O)n2c3ccccc3n(Cc3cc(=O)oc4ccc(Br)cc34)c2n1 96934501 ZGQLCRICKPEBRL-UHFFFAOYSA-N 464.319 4.690 0 1 JJAF COc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C(C)C)C(=O)N2)c(OC)c1 100087919 BFWSPGRNJVUHOI-VJGXJJJDSA-N 480.605 4.775 0 1 JJAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1 101396429 FWWQWLYQWDGCKU-GEIIOTBESA-N 480.608 4.582 0 1 JJAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)no3)cc2F)CC1 103226275 AIBHVTSSZVDNBU-XMMPIXPASA-N 479.600 4.731 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccc(F)cc1 113899761 IVDARKYVYLPDPR-QFIPXVFZSA-N 487.959 4.752 0 1 JJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H]5OC(=O)C[C@H]5[C@](C)(CC(=O)O)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 142906070 OTCSBULKTTUVHL-XXSKBKDCSA-N 460.611 4.649 0 1 JJAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 169359963 UTGCTLYSNFFEBO-VABKMULXSA-N 462.550 4.644 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO 169684822 BSEVHOSLNKPIQM-SHQCIBLASA-N 486.630 4.737 0 1 JJAF c1cc2c3cnc(Nc4ccc(N5CCC6(CCCN6)CC5)cn4)nc3n(C3CCCC3)c2cn1 169706726 IILDUAYEAWGHSQ-UHFFFAOYSA-N 468.609 4.956 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 254088420 MDSHXUNGGPYAOM-IKETYLIHSA-N 491.672 4.507 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1 586975375 FGMLLKKRGMXRHX-UHFFFAOYSA-N 472.792 4.588 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(F)cc(Br)c2[nH]1 586985204 SIHFGBVMIYFZCN-HNNXBMFYSA-N 455.125 4.647 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H]5CSCN5C(=O)C(C)(C)C)[nH]c4c3)o2)cc1 587041206 DWCMFMXQKTWXKW-IBGZPJMESA-N 463.563 4.909 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587086088 DGZASMRHIOJRFF-VOTSOKGWSA-N 454.317 4.924 0 1 JJAF COc1cccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587088819 SCMQKGIRRYPKQA-KCTCVGQSSA-N 459.377 4.973 0 1 JJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587167484 OCZFBQODBRYQAC-UHFFFAOYSA-N 453.423 4.553 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(c4cccs4)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2[nH]1 587453773 YWXZWZOEBFMCOD-MYYSRTQBSA-N 461.499 4.503 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc(I)c(O)c(OCC)c1)CC2=O 587471606 LMDTWTFXYGQOAD-KRWDZBQOSA-N 468.287 4.760 0 1 JJAF C[C@]1(CC(=O)Nc2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540132 KYZGXEBMYGGRIH-NFBKMPQASA-N 468.303 4.904 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc(I)c1 587567213 CEGGPWJYTDXTMX-FXAWDEMLSA-N 462.214 4.839 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580624 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CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1ccccc1OCc1ccccc1 82199134 FCVIFBANLNNAFP-VWNXMTODSA-N 452.595 4.582 0 1 JJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(Br)ccc2n1Cc1cc(F)ccc1F 84605252 MBOXWRKLYPHOFX-UHFFFAOYSA-N 459.246 4.784 0 1 JJAF O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCN(C2CCCCC2)C(=O)C1 95554938 URRREFWIXBEBMH-UHFFFAOYSA-N 494.901 4.884 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(C(C)C)C4CCOCC4)c(OC)nn23)c(OC)c1 95575882 MKPOOMSRMMYJOB-UHFFFAOYSA-N 475.611 4.629 0 1 JJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873313 GKMPEHHHXVNGIY-QKDODKLFSA-N 462.540 4.697 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1 96169526 NGLACRZGEXFSMJ-SJKOYZFVSA-N 489.372 4.611 0 1 JJAF O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCCC2)CC1 96284366 ZVUXBUCOYMGOPB-UHFFFAOYSA-N 451.655 4.820 0 1 JJAF CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 104561863 DISYLNNHNFWABL-IRLLMTGXSA-N 498.708 4.913 0 1 JJAF 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COC(=O)c1cc(I)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)[nH]1 587103472 HQJFAQWHHRWODT-UHFFFAOYSA-N 480.261 4.833 0 1 JJAF O=C(COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)Nc1ccccn1 587575091 AJYJYWLEQJTXCZ-SQHAQQRYSA-N 468.465 4.508 0 1 JJAF O=C(O)[C@H](Cc1ccccc1)n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577834 PIOMKZIWFCJWGU-CLLDFNAGSA-N 455.466 4.765 0 1 JJAF COCOc1cccc([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587585908 IINFOBMUQGTBDY-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF O=C(COc1ccc(Br)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653840 MQGXGWCLJQCQSU-UHFFFAOYSA-N 471.257 4.823 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cnn2[C@@H]2CCCCO2)N1 587676550 FIWWQXJXCQOCPR-SEHCQNQUSA-N 473.184 4.870 0 1 JJAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587746460 ZSMFOLCFUMLWOR-DIFFPNOSSA-N 450.352 4.600 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)c3nsnc23)N1 587858580 RSJYANOBOJAYNA-UOWDBTKRSA-N 457.166 4.979 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 587861335 RWWROBTUEYZEMZ-UHFFFAOYSA-N 479.764 4.752 0 1 JJAF C[C@@]1(CC(=O)Nc2ccc(F)c(F)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962016 VPIWYXQFEOVOAM-NRFANRHFSA-N 454.439 4.879 0 1 JJAF O=C(O)c1cc([C@@]2(c3cccc(Br)c3)c3ccc(F)cc3C[C@H]3CCCN32)c[nH]1 963111475 OCKLMPDRDRVGEJ-XXBNENTESA-N 455.327 4.927 0 1 JJAF Nc1c([C@@]2(c3ccccc3)c3ccc(F)cc3C[C@H]3CCCN32)sc2nc(O)c(C(=O)O)cc12 963113702 ZLYRAJYOSXBIDW-WGDIFIGCSA-N 475.545 4.734 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 963170012 HQUNOGBQCXVWSP-CRAIPNDOSA-N 465.777 4.699 0 1 JJAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1)c1cccc(Cl)c1Cl 1772582710 ALGGAYDTFZECMD-HNNXBMFYSA-N 465.278 4.707 0 1 JJAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2cc[nH]c3nccc2-3)c(F)c1 1772611682 OBFGRWOUNPRHNH-UHFFFAOYSA-N 473.439 4.692 0 1 JJAF Cc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 1857596313 LKAXBDWNKCFNPR-RPWUZVMVSA-N 454.505 4.511 0 1 JJAF COc1cc2ncnc(C3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)c2cc1OC 1857616581 GJNNZYKHXNYMRG-UHFFFAOYSA-N 461.440 4.565 0 1 JJAF O=C(c1ccc2ncccc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2 1857767640 NFFMCMYFWCWARN-UHFFFAOYSA-N 453.464 4.913 0 1 JJAF CC1=C2C3=C(CC[C@]2(C)[C@H]([C@H](C)O)C1)[C@]1(C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H](O)C(C)(C)[C@H]1CC3 2356381151 BITGCGQAARSJKH-HTYQAQDTSA-N 474.682 4.936 0 1 JJAF CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4F)o3)C[C@@H]2C(C)C)CC1 2356816973 DGBBYTIOXDTSTM-WPFOTENUSA-N 496.627 4.648 0 1 JJAF COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)c1 2357729 RMASXJCYPJEBKS-DHIUTWEWSA-N 463.917 4.822 0 1 JJAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCc3ccccc3C2)[C@@H]1c1c[nH]c2ccccc12 9559735 VQMRLPIQDUFUNM-VMPREFPWSA-N 492.623 4.643 0 1 JJAF CCOCCn1cc(C2CCN(CCOc3cccc(F)c3C(=O)O)CC2)c2ccccc21 13586254 FGOSLGBBJZIYHE-UHFFFAOYSA-N 454.542 4.774 0 1 JJAF CC[C@H](C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2c1OC(C)(C)C=C2 14585786 QDQSOVCXTNDOAI-NSHDSACASA-N 470.518 4.729 0 1 JJAF biogenic,in-vitro CC1(C)Oc2[nH]c3ccccc3c(=O)c2[C@@H]2C[C@]3(C)C[C@@H](c4c(c5ccccc5[nH]c4=O)O3)[C@H]21 15252880 PDTPVSFGTXWHTM-YKDGYSCNSA-N 454.526 4.969 0 1 JJAF biogenic Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(Sc3ccccc3)nc21 26830088 YADFTYIZGLYJJX-IBGZPJMESA-N 476.583 4.593 0 1 JJAF COC(=O)Nc1ccc2c(c1)C[C@@H](CN1CC[C@@H](n3c(C)nc4cc(C)ccc43)[C@H](OC)C1)C2 29129048 KBHALIJUSMYPCR-AFWDCEBSSA-N 462.594 4.508 0 1 JJAF O[C@H]1CCCN(CCCNc2nc(Nc3nc(-c4ccccc4)cs3)nc3ccccc23)C1 29205269 DWXZBLWZRUENHM-IBGZPJMESA-N 460.607 4.756 0 1 JJAF CCOC(=O)NC(N(C)[C@@H](C(C)C)P(=O)(OCC)OCC)(C(F)(F)F)C(F)(F)F 31861860 NICZZHNMWYKNJJ-LLVKDONJSA-N 460.352 4.733 0 1 JJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](COCC(=O)O)c1ccccc1 38149648 JEJWNQZGLAXVKT-QGZVFWFLSA-N 465.390 4.668 0 1 JJAF CC(C)Oc1ncccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 40424019 KKAPTAWCJOYXKJ-UHFFFAOYSA-N 458.986 4.893 0 1 JJAF CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)cc1 49111982 FLOXVEVSESQZRQ-UHFFFAOYSA-N 499.619 4.602 0 1 JJAF COc1cc2nc(N3CCC(Cc4ccccc4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82119685 CFGDBCCQLGAIEL-NRFANRHFSA-N 462.594 4.697 0 1 JJAF CCCCCNc1ncnc2c1nc(-c1cccc(O)c1)n2CCCCOC(=O)C(F)(F)F 82186236 VXBDPVNWCPOANK-UHFFFAOYSA-N 465.476 4.687 0 1 JJAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 95574915 YLIBYDKWVPKMKX-RJGXRXQPSA-N 458.668 4.637 0 1 JJAF in-vitro O=C(O)Cc1ccc(Nc2nc(-c3ccc4c(F)cccc4c3)nc3c2S(=O)(=O)CCC3)cc1 103259200 JNECORXCFSKZBA-UHFFFAOYSA-N 477.517 4.527 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@H]1C[C@H]1c1ccccc1)CC2 144818372 WTLRLGKCICAPGI-ZCYQVOJMSA-N 473.544 4.859 0 1 JJAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169313755 WZARXYOKTSMXLU-FJGOKHBRSA-N 477.830 4.647 0 1 JJAF Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1Cl)C2 219510886 CZKWYOUDWZFCQV-VIFPVBQESA-N 453.827 4.573 0 1 JJAF CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@H](C)CC)c(O)c(CC=C(C)C)c2OC)c(O)c1C 238738916 NXAPKCRNYGADPV-CQSZACIVSA-N 458.551 4.964 0 1 JJAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1 261075979 AXXUSLKWELMYSS-KESTWPANSA-N 485.640 4.795 0 1 JJAF C[C@@H]1CC[C@H](Oc2c(Br)cnc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1 299859520 FUXJWBQXGZSTOX-SJORKVTESA-N 492.377 4.650 0 1 JJAF Cc1nc2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc2cc1Br 586963515 LDPKSCJYSZSWMP-UHFFFAOYSA-N 491.802 4.814 0 1 JJAF CCOc1cc(/C=C\c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(Br)c1OC 586978397 QOGOOUARTRNLFL-YVMONPNESA-N 471.399 4.655 0 1 JJAF COc1cc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1F 587202662 FLHLPUKGLRNWPL-JOCHJYFZSA-N 477.492 4.812 0 1 JJAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335259 QLXWPQUJKOBIAD-ILBGXUMGSA-N 474.406 4.852 0 1 JJAF CC(C)(C)n1cc2c(n1)[C@@]1(CC3(CCNCC3)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336586 AGGCHNCQJOWMKO-FIPFOOKPSA-N 491.563 4.642 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(c4cccs4)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2[nH]1 587453774 YWXZWZOEBFMCOD-OYLFLEFRSA-N 461.499 4.503 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)CC2=O 587493979 VIEMCVLCIUKXHN-XMMPIXPASA-N 472.994 4.877 0 1 JJAF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3ccc(F)c(Cl)c23)c1C(=O)OCC 587630231 HMWLHJAETSSBFS-UHFFFAOYSA-N 474.851 4.701 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(c3cccc(Br)c3)C2)N1 587679941 NCRNCEAXWZJRFE-HXPMCKFVSA-N 454.181 4.991 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587700661 ZTFLWLKYAPSUPG-WVDJIFEKSA-N 489.168 4.805 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CO)OC=C2OCc2ccccc2Cl)N1 587701222 WVAFTIIDAYJXMH-DMZKTXOQSA-N 480.761 4.936 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846861 IYTVDCKLMQTZRV-MPBGBICISA-N 454.361 4.907 0 1 JJAF CSc1ccc([C@]2(c3[nH]c(O)nc3C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587847984 VSZSRBBLVGNRMB-FIKIJFGZSA-N 462.388 4.873 0 1 JJAF CCOC(=O)CC[C@@]1(c2sccc2Br)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962558059 AISIPZRNYUJUHI-PEBXRYMYSA-N 482.440 4.991 0 1 JJAF Cc1cc(C)c2c(N)c([C@@]3(c4cccs4)N[C@H](C(=O)O)Cc4cc(F)ccc43)sc2n1 962902052 VGAKQTCGFSXYDV-QMHKHESXSA-N 453.564 4.587 0 1 JJAF C[C@H]1CCc2c(F)c(F)cc3c2N1C=C(C(=O)O)[C@]31c2ccsc2CCN1Cc1cccnc1 963013052 QGBHVYWJUCKABH-HAWMADMCSA-N 479.552 4.846 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2Cl)NCCc2cc3cccc(OC)c3nc21 963050954 DDRLODWCNOLRIS-XMMPIXPASA-N 473.356 4.727 0 1 JJAF Cc1cc(F)c([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1Br 963138836 IJNAMASBWQIZBM-HUUCEWRRSA-N 471.348 4.689 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1ccncc1)N(C(=O)c1ccccc1N)CC2 963146963 YJRIELULJYQPOZ-GDLZYMKVSA-N 465.553 4.671 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(O)cc2Br)N1 963170638 BQYPVRNYJNYPPT-IUODEOHRSA-N 450.638 4.515 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)NC21CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 963609712 NWWVUZOWYROIDI-ZDUSSCGKSA-N 455.908 4.801 0 1 JJAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1772584053 GUSJDGPXWWDBSH-UHFFFAOYSA-N 486.938 4.902 0 1 JJAF COc1ccc(-c2csc(Nc3ccc(-c4noc(C[C@@H]5CCCN5C(=N)N)n4)cc3)n2)cc1 1772584799 QYMCSGQIQAXRGZ-SFHVURJKSA-N 475.578 4.513 0 1 JJAF Oc1nc(N2CC[C@H]3CCCC[C@@H]3C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772623863 BSLVBLKTKZAEOS-KZNAEPCWSA-N 464.639 4.639 0 1 JJAF CN(C)c1[nH]c(=Nc2ccc(Cl)cc2)sc1C(=O)c1cnc2ccc(Br)cn12 1857646757 LKCUBHWOOVFNOL-UHFFFAOYSA-N 476.787 4.669 0 1 JJAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(C2CCNCC2)cc1 1857760250 MKFWBDSYFWTXNX-UHFFFAOYSA-N 479.650 4.836 0 1 JJAF CC(=O)O[C@H]1OC(=O)C=C1C1=CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1CC3 2356652156 QUSIHXXYDCIMEL-HNJMGSPRSA-N 452.547 4.854 0 1 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H](C(C)(C)O)[C@@H]4OC(=O)[C@]3(CC[C@@]21C)[C@H]4O 2356687571 SXBAXCRSULAGTP-BAKUPQDJSA-N 488.709 4.706 0 1 JJAF C[C@H](O)Cc1cc(=O)c2c(CCCCCCC(=O)[C@@H](O)CCCCCC(C)(C)O)cc(O)cc2o1 2356698540 APDRBULCOHVYMR-CYFREDJKSA-N 490.637 4.566 0 1 JJAF COc1ccc(C=CC(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 2356744836 LQWHCYUNLJBWIK-DURWQBQJSA-N 451.563 4.621 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)O[C@@]1(C)CC[C@H]2[C@@H]2[C@@H]1c1c(c3ccccc3n(C)c1=O)OC2(C)C 2356755587 YANWZWBOLGJFJO-POYYBJTASA-N 482.580 4.990 0 1 JJAF CCCCCNC(=O)[C@@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95566910 KKQITPLMNXUPSB-AREMUKBSSA-N 465.557 4.836 0 3 JJAF CCNC1=N[C@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199431427 ZKPCDQBUKZIGCN-OAQYLSRUSA-N 459.512 4.935 0 3 JJAF C[C@H](O)[C@@H]1CN2CCc3c([nH]c4cccc(-c5ccccc5)c34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 203467297 ADXIVXZWNVCOKG-DMGDPNCRSA-N 469.585 4.869 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4153853 DTCMLPQCSXICLL-IGNJYQIWSA-N 460.574 4.854 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCc2ccccc2OC)c1 4204822 JJINICVDAXVSHR-VPUSJEBWSA-N 474.557 4.901 0 1 JJAF C[C@H](O)c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442109 TVDZDDMXQYLRJJ-LIRRHRJNSA-N 451.416 4.951 0 1 JJAF Cc1nccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4[nH]nc(C)c4c3)c2)n1 13531391 RKESDZNECJDTKA-UHFFFAOYSA-N 450.568 4.505 0 1 JJAF CC[C@@H](C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2c1OC(C)(C)C=C2 14585784 QDQSOVCXTNDOAI-LLVKDONJSA-N 470.518 4.729 0 1 JJAF biogenic,in-vitro CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4csc(-c5ccccc5)n4)n[nH]c2-3)C(=O)O1 28949238 RREYURVBEQFPTD-FQEVSTJZSA-N 499.596 4.817 0 1 JJAF COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCSCC3)cc2)c2cccs2)cc1 29130293 AHDKFRZJRKFUCV-BWKNWUBXSA-N 455.645 4.725 0 1 JJAF COC(=O)C(C[C@]1(C)C[C@H]2CC[C@@H]1C[C@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 34633866 MYSGDFWHXRUYHX-CKDRMYOASA-N 451.648 4.750 0 1 JJAF Cc1ccccc1C(=O)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 42878899 NSIIZWSPDCCCPS-UHFFFAOYSA-N 478.957 4.893 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCOc2ccccc2)n1 45188707 RYESXMGUMOOGSC-MHZLTWQESA-N 495.627 4.658 0 1 JJAF CSCCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3n2C)CC1 45339372 YRTCTSOYVYKEBH-RUZDIDTESA-N 495.664 4.992 0 1 JJAF NCCCCCCNCCOc1ccc(Br)cc1NC(=O)Cc1ccccc1Cl 58547902 NYYWKOMZLSXDEH-UHFFFAOYSA-N 482.850 4.771 0 1 JJAF O=C(Nc1cccnn1)N1CCC2(CC1)CN(c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)C2 73167622 AZMBKZIIVWONQF-UHFFFAOYSA-N 484.482 4.817 0 1 JJAF COc1ccccc1CCNc1nc(N2CCN(c3ccccc3)CC2)nc2cc(OC)c(OC)cc12 82128737 NTHVVAPPKZEDGA-UHFFFAOYSA-N 499.615 4.637 0 1 JJAF CCCCNc1ncc(C(=O)NCC2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143285 NPJFQLXWHJASPU-UHFFFAOYSA-N 456.587 4.692 0 1 JJAF O[C@H](CCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCc2ccccc2)CC1 87613284 DNWFIUGNAPMSAY-LOYHVIPDSA-N 466.710 4.932 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 88260896 FIPOKRAFDHENLG-NZQKXSOJSA-N 469.478 4.855 0 1 JJAF COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)[C@H]2COc3ccccc3O2)cc1 95559641 SODMUVWDFZOIIN-ZJSXRUAMSA-N 493.357 4.975 0 1 JJAF O=C(NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)c1ccccc1 96922440 HPHFJEIBAYXGJV-UHFFFAOYSA-N 455.602 4.547 0 1 JJAF CC(=O)Nc1ccc(Cl)c(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1 138142206 DRVVDDLOEMGKGS-UHFFFAOYSA-N 462.739 4.939 0 1 JJAF COc1cc(CC(=O)O)cc(OC)c1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 143989434 RSWLNWJOQHUQGR-UHFFFAOYSA-N 479.504 4.832 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 169359961 UTGCTLYSNFFEBO-RJGXRXQPSA-N 462.550 4.644 0 1 JJAF CC(C)[C@H](C)c1[nH]c2ccc(-c3ccccc3)cc2c1CC(P(=O)(O)O)P(=O)(O)O 220951016 PCZFJEHMSDBRJQ-AWEZNQCLSA-N 451.396 4.818 0 1 JJAF in-vitro COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4cc(OC)c(OC)cc4OC)coc3c2)c1 299840560 YAZOLKFCUITQIM-UHFFFAOYSA-N 462.454 4.714 0 1 JJAF COC(Cn1c(S/C=C\C(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CC2)c1)OC 299858199 DIPZBRONJOMUFV-BENRWUELSA-N 484.553 4.635 0 1 JJAF COC(=O)[C@H](CCSC)NC(=O)CCN1c2ccccc2Sc2ccc(Cl)cc21 473126430 TWKKBFXITFUYGK-HNNXBMFYSA-N 451.013 4.744 0 1 JJAF COc1ccc2c(C)c(CCc3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)c(=O)oc2c1C 586918551 ODGGSDDYQLNNCQ-UHFFFAOYSA-N 454.530 4.911 0 1 JJAF CC(C)CCOc1cc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2cc1Br 586926380 OWYVRJBTQZNFET-UHFFFAOYSA-N 493.423 4.969 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(CN4CCOCC4)cc3[nH]1)N2 587032189 RSPUMWSAMXYKAE-VUFYJBQKSA-N 469.636 4.522 0 1 JJAF CC1(C)Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@@H]([C@@]2(O)C(=O)Nc3ccccc32)O1 587107724 UNCOMQMPPGRTKQ-LITSAYRRSA-N 462.505 4.679 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(F)(F)F)cc5[nH]4)nc3n2)cn1 587129401 YDJZUJWMSHZMGN-UHFFFAOYSA-N 476.413 4.626 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(Br)c(O)c2[nH]1 587140165 CWNJEORYQMRNCY-HNNXBMFYSA-N 490.782 4.889 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(F)c(F)c5)[nH]c4c3)cc2)CC1 587145946 WKUQLHCAWCOWKD-UHFFFAOYSA-N 475.543 4.550 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1 587156936 CPMYKMMDVDXIMY-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(OCC(=O)NC(C)C)c(OC)c4)[nH]c3c2)cc1 587221681 ISGUCUPDOHCZLE-UHFFFAOYSA-N 489.528 4.721 0 1 JJAF O=C(NC1(c2nc3cc(F)cnc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237700 MCWRORXAPMLPAM-UHFFFAOYSA-N 458.493 4.641 0 1 JJAF COC(=O)c1cc(Br)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[nH]1 587323773 UDGARANZMXDMQK-PGRDOPGGSA-N 474.282 4.683 0 1 JJAF O=C(C[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)NC1CC1 587327847 HUEOHCVJBYCJCL-SHQCIBLASA-N 493.918 4.677 0 1 JJAF CCS(=O)(=O)Nc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369367 GPUVUGGUQKTLND-UPVQGACJSA-N 455.507 4.567 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CN1CCC(N(C)C)CC1)(c1c[nH]c3ccccc13)CC2=O 587474906 KXBYTMXKCLEEAY-MUUNZHRXSA-N 461.606 4.713 0 1 JJAF COC(=O)c1nn(-c2ccccc2)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552087 NKMYTAOKMXYUDR-WMZHIEFXSA-N 476.872 4.721 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(F)c1I 587572581 WDRBANOASSCGQX-OXQOHEQNSA-N 462.214 4.839 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(Cl)cc3)c(=O)c3ccccc23)c(O)c1 587665726 ONVAAKGLJUMRLO-UHFFFAOYSA-N 477.948 4.988 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(I)cccc32)N1 587734970 UDAHNCLXRKQREG-MGNBDDOMSA-N 472.139 4.917 0 1 JJAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587791451 JSGUFXHENPWDHG-IVZQSRNASA-N 450.348 4.658 0 1 JJAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C[C@]12O 587824132 YNMCFWXWFOSEFL-GCJSQRFTSA-N 468.451 4.912 0 1 JJAF Cc1ccc(NC(=O)C[C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1Cl 962702222 HQEAPKVENUTTDL-YLJYHZDGSA-N 458.839 4.649 0 1 JJAF FC(F)(F)c1cccc2c1[C@@](c1ccccn1)(C1C[C@@H]3CC[C@H](C1)N3)NCC21CCOCC1 962953681 KDHIFIZJHHAYRZ-VEVVOKMMSA-N 457.540 4.526 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961513 SCAHLBOVHNBNKS-AREMUKBSSA-N 484.518 4.906 0 1 JJAF Cc1nc(N2CCCCC2)sc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184818 JRFCZHLAYOAMPT-XJKSGUPXSA-N 459.921 4.802 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C[C@@H](OC(C)(C)C)[C@H]1n1cccn1 963841910 SJMALADUUCOVAN-ASFHOZQWSA-N 483.609 4.852 0 1 JJAF COc1cc(N(Cc2ccc(C(F)(F)F)cc2F)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772624642 ZMKOVURELYACKT-IRXDYDNUSA-N 466.431 4.568 0 1 JJAF COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cn1ccnn1 1772648858 WBXCKJYYTCGGBT-UHFFFAOYSA-N 461.877 4.932 0 1 JJAF COc1cccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(F)(F)F)cc3)nn2)c1OC 1857597596 HWEDOXRMUUVFPZ-UHFFFAOYSA-N 489.475 4.803 0 1 JJAF COc1ccc(CN2CCC(NC(=O)COc3ccc(-c4cc(=O)c5ccccc5o4)cc3)CC2)cc1 1857769601 NMLPZFZEWMNIMV-UHFFFAOYSA-N 498.579 4.628 0 1 JJAF CCN1CCC[C@@H]2[C@H](C[C@@H]3CC[C@]4(O)[C@H]5C[C@@H]6[C@H](C[C@@H](C)C[C@@H]6C[C@@H]4N3)N(C)C5)C[C@@H](C)C[C@@H]21 2356529124 UVNAIYWPELBJEE-PMGCNHIXSA-N 471.774 4.761 0 1 JJAF CC(=O)OC[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356732671 NINJYUUIBJCPFX-VJSXBLDHSA-N 460.655 4.692 0 1 JJAF CC(C)[C@@H]1C[C@H](O)[C@H]2[C@]3(C)CC=C4[C@H]([C@@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]45CO)[C@@]3(C)CC[C@]12C 2356818286 DSIFCBFKFVCNNU-LKNODKOOSA-N 474.726 4.939 0 1 JJAF CN1[C@H](C(=O)NCc2cccc(Br)c2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 13660728 SNPPPCNPSLUIFW-ZUSMLRIVSA-N 494.220 4.797 0 3 JJAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1 36388507 RBVWHPYOIWSSFU-QFBILLFUSA-N 452.473 4.791 0 3 JJAF Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)cc1 760331 GKKDWEWBDPCCJB-GGAORHGYSA-N 450.579 4.620 0 1 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)cc2OC)cc1 772880 POIYRLXXYIDALW-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF CN1C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21 3812119 AMCBGQBUTPEAOP-XMMPIXPASA-N 466.368 4.882 0 1 JJAF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)Cn3cnc4c(S)ncnc43)CC[C@H]12 3954301 UWSZBXUQILDRMN-JBLSDKSFSA-N 464.635 4.832 0 1 JJAF COc1cc([C@H]2COc3cc(OC)c4c(c3[C@H]2OC(C)=O)CCc2cc(O)ccc2-4)cc(OC)c1O 13378531 ICFCQLYGQGOROO-NGOKVRLYSA-N 492.524 4.670 0 1 JJAF biogenic CC[C@@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 15150991 RVJBPTBCDSPZDC-QSAZIKIQSA-N 480.605 4.504 0 1 JJAF biogenic CCC(CC)(c1ccc(NC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 28528439 DMCUZJAZGBRFBJ-BVAGGSTKSA-N 457.655 4.960 0 1 JJAF CCCn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(OC)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 40918341 UNIWDFVLOGCFJA-QVDUQQMDSA-N 470.613 4.759 0 1 JJAF Oc1ccc(CN2Cc3ccccc3OC3(CCN(Cc4c[nH]c5cnccc45)CC3)C2)cc1 45202046 LWQVGSZRXUYLOY-UHFFFAOYSA-N 454.574 4.698 0 1 JJAF CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1 45300849 YNOOWRUDBQSIPX-UHFFFAOYSA-N 463.929 4.615 0 1 JJAF O=C(OCc1cn([C@@H]2CN(CC3CCCCC3)[C@@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 72134156 UATNOEAMBKKVFN-PFBJBMPXSA-N 474.605 4.564 0 1 JJAF Cn1nc(-c2ccc3ccccc3n2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 72315823 KDOZVLIUDJCZBD-UHFFFAOYSA-N 462.517 4.694 0 1 JJAF CN(C)CCCNC(=O)c1ccc(-c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)cc1 82078709 PJQZSHVGFAVNKP-UHFFFAOYSA-N 467.495 4.764 0 1 JJAF CCN(Cc1ccccc1)C(=O)c1cnc(NCC2CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144747 DCDGGXWOBHSPJG-UHFFFAOYSA-N 476.577 4.654 0 1 JJAF Cc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 84923903 XPAFYOHRMZYTQI-OAQYLSRUSA-N 455.605 4.609 0 1 JJAF CCN1C(=O)[C@]2(C[C@@H](N)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929198 VVUSTJCAAGXHSG-CJFMBICVSA-N 481.474 4.784 0 1 JJAF c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3 101097767 PGTWZAKNFNDYAO-OAZKENCHSA-N 466.633 4.731 0 1 JJAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)N(C(=O)c3ccco3)C2)c1 104628575 WMHOCSIJTJUENR-SVQCIEGASA-N 480.605 4.515 0 1 JJAF Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4ccc(C5CC5)cn4)CC3)C2)ncn1 118894294 JBUITHYDAROGHQ-GDLZYMKVSA-N 493.655 4.879 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Br)cc2)no1 169690241 FDGSEFGKZDCADF-VQTJNVASSA-N 479.286 4.648 0 1 JJAF COc1cccc(COC(=O)[C@H]2C(C)=NC(=O)N[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 169729923 ZZQQWGNZKSNZOE-IZZNHLLZSA-N 488.540 4.868 0 1 JJAF Cn1cc(-c2cc(F)ccc2-c2nccc3cc(S(=O)(=O)Nc4nccs4)ccc23)cn1 206089889 IMZVWDMHWJWABS-UHFFFAOYSA-N 465.535 4.699 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1cccc(F)c1 206944647 RFTNSYMSKCQXLQ-FQEVSTJZSA-N 476.913 4.683 0 1 JJAF CC[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@]1(O)c1ccc2nc(NC(=O)OC)[nH]c2c1 213840491 ISAYWFXFDWDBCC-ATIYNZHBSA-N 456.502 4.542 0 1 JJAF Cc1sc2c(NC[C@H](N)Cc3ccccc3)nc(-c3ccncc3)nc2c1Br 223660485 WLVCVEDCEFLAPC-MRXNPFEDSA-N 454.397 4.806 0 1 JJAF CC[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)[nH]nc3c2)c(Cl)[nH]1 263620891 PKQLZFPZECSDGY-UWJYYQICSA-N 494.043 4.744 0 1 JJAF in-vitro CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 299887219 YLWTYJRNULDKMW-FSODHHQYSA-N 497.792 4.857 0 1 JJAF CCOC(=O)c1ccc2[nH]c(-c3cc4cccc(NS(=O)(=O)c5ccc(OC)cc5)c4[nH]3)nc2c1 586953997 XDGQRGPXAPXBMY-UHFFFAOYSA-N 490.541 4.697 0 1 JJAF Cc1ccc2c3c(c4c(nc13)C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]41)-c1ccccc1C2=O 587096545 IAVLOUURVGJVDY-PMCQGFSISA-N 470.525 4.714 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(Cl)nc2[nH]1)OCc1ccccc1 587205067 WVZGEZLLDWAZFM-LJQANCHMSA-N 464.909 4.712 0 1 JJAF Nc1ncnc2[nH]c(Cc3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)nc12 587244286 NYQBAWSSIHLGBM-UHFFFAOYSA-N 462.513 4.887 0 1 JJAF CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Br)ccc21 587323670 MABHISGGEIURJN-XUZZJYLKSA-N 482.305 4.915 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OC[C@@H]1CO1 587356128 IKAHSBYUKFHHRO-LNXUECGXSA-N 450.462 4.592 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(F)cc1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567508 BABSZZIFOYKIML-IATMXGELSA-N 450.462 4.674 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587588055 RORKAHOGBJASLK-OFVILXPXSA-N 473.437 4.669 0 1 JJAF COC(=O)COc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587591214 BNFMUQLWOOPVOJ-UHSQPCAPSA-N 482.488 4.849 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1 587660535 GNUXWWLLURLKER-SFHVURJKSA-N 465.525 4.880 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CCc3ccc(O)cc3)c(=O)c3ccccc23)cc1OCC 587668806 FDERJPXJKQWJJZ-UHFFFAOYSA-N 458.514 4.840 0 1 JJAF COC(=O)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1 587676632 HUEFWZXCBJAHCR-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587791903 JNFSMYAUUBAXJL-DMZKTXOQSA-N 452.364 4.808 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C 587860378 URKHZSDKAISWND-SFHVURJKSA-N 494.379 4.755 0 1 JJAF Cc1cc(OCc2nnc(SC3CC3)n2-c2cccnc2)ccc1CNC(=O)OC(C)(C)C 621485814 MTUQBDFEYJGCLU-UHFFFAOYSA-N 467.595 4.829 0 1 JJAF Cc1nc2ccc(Nc3nc(NCCN)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1 653801589 GKQZFFDZZTVRJS-UHFFFAOYSA-N 483.555 4.575 0 1 JJAF CCOP(=O)(C[C@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21)OCC 962708482 IUGJAMZWXKUHAV-PZJWPPBQSA-N 455.413 4.842 0 1 JJAF COc1ccc([C@]2([C@H]3CC[C@@H](C(=O)O)C3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962719373 YTZXDTCGADSLKW-AQZHHXFBSA-N 455.595 4.942 0 1 JJAF CCCc1ccc(C(=O)COc2ccc([C@H]3NCCc4nc5ccccn5c43)cc2OC)cc1 962985774 GVYMQGRSGORKJZ-HHHXNRCGSA-N 455.558 4.792 0 1 JJAF Cc1ccccc1-n1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cn1 963448994 OXXFFFOJDXXRFN-AHKZPQOWSA-N 476.536 4.903 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCN2CC(F)(F)C[C@H]2C1 1772623125 QSZWAWUMBWETMU-INIZCTEOSA-N 460.431 4.525 0 1 JJAF COc1cccc(NC(=O)Oc2cc(=O)n(CCCO)c3c2C[C@H](CC=C(C)C)C(C)(C)C3)c1 1857545096 OSUISUYDBPYBAS-IBGZPJMESA-N 468.594 4.948 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(C)ccn5)CC4)cc3n2)cc1Cl 1857614545 ISUNRZJONUHDPY-UHFFFAOYSA-N 463.969 4.702 0 1 JJAF C[C@@H](CCCO)C[C@H](O)CC(=O)CCc1ccc(O)c(OCc2ccc3cc(O)ccc3c2)c1 2356373852 JHAPWRSBRCJAKN-SIBVEZHUSA-N 466.574 4.881 0 1 JJAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@H]3[C@H]2c2cc(O)cc(O)c2[C@H]3c2cc(O)cc(O)c2)cc1 2356396097 AMHRWLDAWMVQMW-LRSVOTLPSA-N 486.476 4.772 0 1 JJAF COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)N[C@@H]1CCCC[C@H]1O 774987 MJGKJLDSSKBLLR-QZTJIDSGSA-N 489.341 4.952 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCCC1 4152238 OMCAIOYVRVTINI-UPVQGACJSA-N 473.976 4.572 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4208407 PZOVMRLIUGXAOX-GGBSJPMNSA-N 478.976 4.550 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@@H]3COC[C@H]23)OCO4)cc(OC)c1O 5855736 VLPHGXXQYKICOE-PMWPQBSLSA-N 479.504 4.839 0 1 JJAF O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13740639 HJVOZXMMJRZKQU-QGZVFWFLSA-N 455.358 4.869 0 1 JJAF CCCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832817 AKUTWILNGFDQRK-UHFFFAOYSA-N 471.565 4.845 0 1 JJAF CCN(CC)[C@@H](C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964874 SVEYIEQULKKJJJ-MQNTZWLQSA-N 474.598 4.947 0 1 JJAF CCN(CC)[C@H](C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964878 SVEYIEQULKKJJJ-QXPKXGMISA-N 474.598 4.947 0 1 JJAF O[C@@](Cc1ccc(Cl)cc1)(c1ccc(F)cc1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1 26007608 ZGNSDERFLLYPCZ-BJKOFHAPSA-N 472.347 4.742 0 1 JJAF CC(=O)N1CC[C@@H](C)c2cc(F)cc(CCN3CCN(c4nsc5ccccc45)CC3)c21 28528904 BETWUWMSXSUSED-QGZVFWFLSA-N 452.599 4.660 0 1 JJAF CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C=O)c1O 29544459 SGWBZOIZZYDRAC-QHCPKHFHSA-N 484.545 4.766 0 1 JJAF Nc1nc(O[C@@H](c2ccc3ccccc3c2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 40401660 UWSJNTAQMVFLHD-UGKGYDQZSA-N 482.462 4.516 0 1 JJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)n(C)c3c2)ccn1 42682853 BFWPDYZEIUKMJV-UHFFFAOYSA-N 452.312 4.626 0 1 JJAF COc1ccc(CN2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl 45194784 HSDQGCQDDMYHRS-FQEVSTJZSA-N 466.969 4.534 0 1 JJAF CC(C)(C)C(c1ccc(NC(=O)CN2CCCC2)cc1)c1ccc(NC(=O)CN2CCCC2)cc1 66098040 VPOXXCYVVQDVIS-UHFFFAOYSA-N 476.665 4.933 0 1 JJAF CCCN(CC1CC1)c1nc(NCc2ccc(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82065813 YSFOZIQFEKDOES-UHFFFAOYSA-N 479.581 4.928 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(OC)c(OC)c3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066117 JIPASBLOWMTKGR-HDICACEKSA-N 479.581 4.784 0 1 JJAF O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3ccccc3c2)n1 82086076 XRBRDKRJKCAUEQ-SANMLTNESA-N 483.568 4.823 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2cccc(Cl)c2)cc1C 82191801 ABUJBEVAEWKFAD-UHFFFAOYSA-N 475.980 4.704 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198526 MNDHQGUWZHMNSS-FCEKVYKBSA-N 492.660 4.984 0 1 JJAF CCc1ccc(C(=O)NC2CC2)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12 84731512 SYWLGWLWZBTPJL-UHFFFAOYSA-N 461.468 4.887 0 1 JJAF O=C(CCN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(F)cc2)nn1 84757550 SSHSAJSHIYURGB-UHFFFAOYSA-N 487.560 4.609 0 1 JJAF CC(C)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 147447636 KAJKOJXUVAJMIF-UHFFFAOYSA-N 479.023 4.506 0 1 JJAF C[C@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@H](C)O)c3)[C@H]3[C@H](CCCCCO)SC[C@@H]32)c1 169364793 YAVVBUPIJGQGPK-QJORRVHFSA-N 498.689 4.636 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CNc2nc(O)c(Cc3c[nH]c4ccccc34)[nH]2)cc1 169730189 RQPADSAFCGYVLW-UHFFFAOYSA-N 452.518 4.634 0 1 JJAF COc1cc2ncn(Cc3ccc(OCc4ccc(F)cc4)c(Cl)c3)c(=O)c2cc1OC 299829698 HWFLABUMLLYPPQ-UHFFFAOYSA-N 454.885 4.834 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)cnc3[nH]2)C[C@@H](C)O1 586967766 DKRDLZHPXWFYMA-BETUJISGSA-N 485.411 4.570 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(-c4cnn5cc(Br)cnc45)[nH]c3c2)cc1 587008071 GWYWMEIQJXYFGT-UHFFFAOYSA-N 464.279 4.614 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C(F)(Br)Br)[nH]c2c1 587086476 AGXFOWJKAOGREK-UHFFFAOYSA-N 497.571 4.887 0 1 JJAF Cc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c2nc(N3CCOCC3)cc(=O)n2c1 587096180 HNESFHRXXLKWPL-UHFFFAOYSA-N 488.547 4.575 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1 587154951 GYJJKYAKURXELZ-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF Fc1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587179375 VUODAUGCEJCKLV-UHFFFAOYSA-N 464.019 4.578 0 1 JJAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587256394 HNXIJBPQLGVORU-MRXNPFEDSA-N 460.372 4.506 0 1 JJAF Cc1cc2c(cc1Br)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323841 MYCUXJITPSYTKZ-NFBKMPQASA-N 468.278 4.809 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326202 AMLPGOTUEJRQAN-BVAGGSTKSA-N 482.891 4.961 0 1 JJAF CCN(C(C)=O)c1cccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587742661 SUVIDPHNFJFPBX-DJYCCGTPSA-N 474.418 4.814 0 1 JJAF Cc1cc2c(nc1[C@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)OCCN2C(=O)C(C)(C)C 587773160 JRJCPRMPSLZNKR-RBZFPXEDSA-N 476.390 4.687 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(O)cc1OC[C@@H]2c1ccc(O)cc1 587835553 PMKRLXOXTOKZDC-VOIJHOPGSA-N 470.338 4.953 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(S(C)(=O)=O)cc2)N1 587850366 POCKEAAUQPAECA-WNSKOXEYSA-N 474.395 4.818 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c[nH]nc4c3)ccn2)CC1 653721785 XXDMBGGCFFWPIG-IZVMNLJQSA-N 453.590 4.790 0 1 JJAF COc1ccccc1C1=C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(O)ccc2O1 962728996 GCPGHSUOJQRTIH-NLFFAJNJSA-N 467.443 4.724 0 1 JJAF Cc1cc(Br)ccc1[C@]1(CCCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962765263 MSSWEAZLBPSBCV-NQIIRXRSSA-N 484.312 4.902 0 1 JJAF Fc1ccc([C@]2(Cn3c(C(F)(F)F)nc4ccccc43)NCCc3nc4ccccn4c32)cc1 962986699 JXLIHCVFKPBSSJ-DEOSSOPVSA-N 465.454 4.931 0 1 JJAF C[C@@]1(c2sc3nsc(SCCN4CCCCC4)c3c2N)NCCc2c(C(=O)O)cccc21 963120424 HPFNJQZCLFHVKY-HSZRJFAPSA-N 488.704 4.625 0 1 JJAF Cc1ccc([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1 963165790 BPGMIXHSBAKJLX-WIYYLYMNSA-N 455.860 4.683 0 1 JJAF CCOc1ccc([C@@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1N 963862630 DAFRGPCIMQAGFV-BCHFMIIMSA-N 454.567 4.876 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cncc(C2CC2)c1 1772587276 HJYBOYYPRFDYPU-UHFFFAOYSA-N 460.622 4.872 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1O[C@@H]1C[C@H]2OC[C@H](OC)[C@H]2O1 1772632469 HOAMTMPJKDREOY-ANULTFPQSA-N 478.332 4.596 0 1 JJAF Cc1cc(N2CCOCC2)nc(=NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)[nH]1 1857597033 JXVZLOCHZNFCQU-UHFFFAOYSA-N 478.959 4.740 0 1 JJAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCCC3)c3[nH]c(=Nc4ccccc4)sc3C[C@@H]12 2356307822 WCCSLXZXOGEEHE-UHFLUVHDSA-N 497.705 4.563 0 1 JJAF O=c1c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)coc2ccccc12 12047950 NFTLOTYRJGZWOV-UHFFFAOYSA-N 497.595 4.626 0 1 JJAF O=C(O)CCCCC(=O)C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 13521339 AVJGDLRNDRGUDR-APTCDMJNSA-N 483.586 4.883 0 1 JJAF CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(I)nc21 13834613 CVOOYRRWLWIAHL-UHFFFAOYSA-N 458.101 4.518 0 1 JJAF CC(C)c1cccc(-c2cc([C@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 14956909 MHTDJBUJRHPIOY-IBGZPJMESA-N 486.528 4.653 0 1 JJAF CCOc1ccccc1-c1nnc(SCCCN2CCN(c3ccccc3OC)CC2)s1 26027157 LEDCXZMBIUZBMF-UHFFFAOYSA-N 470.664 4.917 0 1 JJAF CN(C(=O)CCCOc1ccc2c(c1)CN1C(=NC(=O)[C@H]1c1ccccc1)N2)C1CCCCC1 26939026 QBDOMJLNQVGRTB-RUZDIDTESA-N 460.578 4.502 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12 28525314 MHWZNBBELRMCAO-MUUNZHRXSA-N 490.531 4.621 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCC(F)(F)F)co1 29212131 FMDTZGRGHLMLSW-LLMJNHHCSA-N 494.510 4.658 0 1 JJAF COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)C(=O)NC1CCCCC1 40914580 ZOEORMSLKMPZEB-UHFFFAOYSA-N 478.681 4.640 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 40937649 WFDMGKLHBPGAOB-GOSISDBHSA-N 455.961 4.850 0 1 JJAF in-vitro C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc([C@H]3CCCCO3)cc2C1)C(F)(F)F 66260226 NDZBXHIFLMZLMT-YCRPNKLZSA-N 497.535 4.817 0 1 JJAF CN(C)CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82081017 TWXVCCLPWDLWCD-OAQYLSRUSA-N 486.037 4.690 0 1 JJAF COc1ccc(CCNc2nc(NCCCOC(C)C)nc3cc(OC)c(OC)cc23)cc1OC 82128154 VSPBSZSVXKTDOI-UHFFFAOYSA-N 484.597 4.546 0 1 JJAF COc1ccc(-c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2)cc1 84603160 GRIONNZJVZNNLU-UHFFFAOYSA-N 480.366 4.628 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@@H]4CC[C@@H]([C@H]2[C@@H]1C)N3[C@@H]4[C@@H](O)CCC(C)C 85532614 GNBPGBXYCBZDGY-AYHKOILASA-N 457.611 4.654 0 1 JJAF biogenic,in-vitro CN(C)C(=O)CCN1CCC2(CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC2)Oc2ccccc21 95594368 JCGCHDKJTVHQED-UHFFFAOYSA-N 491.676 4.655 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95699654 VXJHNJFFJGWPLE-CUVVAGTFSA-N 481.612 4.530 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2F)O3)cc1 95729173 BGBNYPAXZACODN-NOMHHCBYSA-N 491.607 4.548 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1 95877162 RFUZVCVZMIURGH-UPRLRBBYSA-N 489.591 4.958 0 1 JJAF Cc1cc(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)cnn1 96170427 VPRKLYSUWJNDQF-NFBKMPQASA-N 457.361 4.812 0 1 JJAF O=S(=O)(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccccc1F 96174045 UKGHEGUHNWDLIW-UHFFFAOYSA-N 498.543 4.671 0 1 JJAF CO[C@H]1CC[C@H](CC(=O)C[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1 100636875 QNGSIDMTVSUGCJ-GMLOKZMSSA-N 483.697 4.890 0 1 JJAF COc1ccccc1S(=O)(=O)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1 103097202 SDIPTSLQJNCKJQ-PIIMJCKOSA-N 468.497 4.715 0 1 JJAF Cc1c(C(=O)NN2CCN(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 140849025 JZPDSTUBURERTQ-UHFFFAOYSA-N 478.811 4.700 0 1 JJAF C[C@@H]1Cc2c(C(N)=O)nn(-c3ccc(F)cc3)c2-c2cc(NC(=O)c3cccnc3Cl)ccc21 165846453 BLVMUWXSVJMQQM-CYBMUJFWSA-N 475.911 4.738 0 1 JJAF NC(=O)[C@@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1 167789615 XPKASGCXNGORQS-MPZYELNSSA-N 491.611 4.721 0 1 JJAF O=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(CC3CCCCC3)C[C@@H]2O)nn1)c1ccccc1 169357155 PGOUIMJRWRNNGN-PFBJBMPXSA-N 474.605 4.564 0 1 JJAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695138 OXFMKOXMQHVKPB-RPWUZVMVSA-N 475.541 4.860 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1F)C2 205933972 YHHVAJORHRJVKQ-UHFFFAOYSA-N 455.592 4.816 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H](O)[C@]5(C)CO)C4=CC[C@@]23C)O1 257382698 AZFKWPDLOCRQKE-NSYOAUERSA-N 470.650 4.551 0 1 JJAF endogenous,in-man CCc1cccc(CC)c1NC(=O)N(C)c1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1 299832349 VAHNSAUSYWMODZ-UHFFFAOYSA-N 477.590 4.670 0 1 JJAF Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H](CC(=O)O)c1ccccc1Br 299857985 PIFQQJXMIZARQP-INIZCTEOSA-N 462.731 4.542 0 1 JJAF COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCC[C@H]32)cc1 473086715 CLNISIBMROADFZ-OAQYLSRUSA-N 473.602 4.562 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc3nc(C)ccc3c2[nH]1 586936896 OCWRDAOQFBPNFC-FQEVSTJZSA-N 454.621 4.809 0 1 JJAF COc1cc(Br)c([C@H](N)c2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1OC 586974493 DFNMRUPIHLQCKL-SFHVURJKSA-N 499.203 4.940 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3nc(Br)ccc3Cl)nc2c1 587005022 JJWAVZIOPCLMID-UHFFFAOYSA-N 459.525 4.980 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)cc(Cl)c4[nH]3)cc12 587038939 VHIUGPQUBBKLCF-MRVPVSSYSA-N 452.765 4.726 0 1 JJAF COC(=O)c1cc2[nH]c(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1OC 587194174 NSHZEDMLJJGBMH-UHFFFAOYSA-N 485.540 4.782 0 1 JJAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344784 NQDFPSKJPPJPKM-CKOJHNACSA-N 475.516 4.719 0 1 JJAF CCOC(=O)C[C@@]1(COc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350755 SEENXGIIRPQWRC-RSXGOPAZSA-N 450.462 4.661 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)ccc1N1CCOCC1 587539079 HMRLQAHMFDVEMK-QPPBQGQZSA-N 482.330 4.694 0 1 JJAF O=C(O)Cc1cccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587605269 YQICUBSFDUJPHL-NAKRPHOHSA-N 452.462 4.925 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587720981 UVXSDRZFFVVTAS-GIGQVBGESA-N 489.154 4.831 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc3oc(N)nc3c2)N1 587744982 IRAJINJIKQXTFJ-ZLOXQWCVSA-N 452.327 5.138 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC(=O)N2CCCCC2)N1 587764922 HKAXBWGBIBPONC-CMJOXMDJSA-N 461.375 4.603 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(Br)cc1C 587866692 JOTCIEQRFQIUOV-UHFFFAOYSA-N 470.245 4.763 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2)(c2ncc[nH]2)N1C(=O)c1ccc(Cl)cc1 963021843 RPIOJUOKAPLTNK-FIPFOOKPSA-N 496.954 4.988 0 1 JJAF COC(=O)[C@@H](Oc1cc([C@@H]2NCCc3cnc4c(OC)cccc4c32)ccc1OC)c1ccccc1 963053107 GJKXIHNMBJBPHT-XCZPVHLTSA-N 484.552 4.780 0 1 JJAF O=C(O)c1cccc2c1CCN[C@H]2c1cn(-c2ccncc2)nc1-c1ccccc1Br 963152981 UVDPYVTZLTWVKD-JOCHJYFZSA-N 475.346 4.630 0 1 JJAF CCOc1ccccc1[C@@]1(CCCC(=O)O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179080 PFRYBBYIVOXJPI-OPAMFIHVSA-N 485.886 4.855 0 1 JJAF COc1cc2c(cc1OC)C1(CCOCC1)CN[C@H]2c1cccn1-c1ccc(Br)cc1 963191973 PKJNMBDKZNGFGQ-XMMPIXPASA-N 483.406 4.998 0 1 JJAF CCOC(=O)CCC[C@]1(c2cccc(CN3CC=CC3)c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963607700 KBRKPACFJDUOAS-KCWXNJEJSA-N 478.633 4.587 0 1 JJAF O=C(Nc1cc(O)n[nH]1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772597237 WOKYLYUNRAVHFY-DHZHZOJOSA-N 454.515 4.961 0 1 JJAF C[C@@H](c1c(F)cc2ncc(-c3ccc(F)cc3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21 1772650602 WCHPOPLRVJYTMY-ZDUSSCGKSA-N 486.461 4.864 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@H]2c2ccc(C(F)(F)F)cc2)oc1Cl 1857590148 ZFOGBYMRESENDX-BBRMVZONSA-N 487.309 4.881 0 1 JJAF CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COCC3)c1 1911585231 UMCHOTUUCHYZLP-UHFFFAOYSA-N 498.587 4.644 0 1 JJAF CC1(C)C[C@H](O)[C@@]23CO[C@@]4(CC[C@@H]5[C@]6(C)CCC(=O)[C@](C)(CO)[C@@H]6CC[C@]5(C)[C@]4(C)CC2=O)[C@H]3C1 2356460514 YETGYQIKUDKAEF-YTLJKNCWSA-N 486.693 4.712 0 1 JJAF COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCCC(C)=CCCC(C)=CCCc1ccoc1)C(=O)OC 2356608956 XNPSWLTVIZNGCO-ICTDUYRTSA-N 478.626 4.910 0 1 JJAF COC=C(C(=O)OC)C(C)=CC=Cc1ccc2c(c1)OC(C)(C)[C@H](OC(=O)C=C(C)C)CO2 2356673980 XHTDTTUHJDIDAP-HSZRJFAPSA-N 456.535 4.777 0 1 JJAF COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(OCNC3CCCCC3)c(OC)c2)ccc1O 2356756585 ROGJFLMHZJWUKM-DEOSSOPVSA-N 485.621 4.554 0 1 JJAF O=S(=O)(O)[C@@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2O)cc1 2356846942 OSASYAPWYOFJBK-DQEYMECFSA-N 484.570 4.546 0 1 JJAF CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1 3026786 BPEKCGORNZGRGQ-UHFFFAOYSA-N 489.575 4.682 0 3 JJAF CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1cccs1 61902692 PCSZNWGOEHNQNF-UHFFFAOYSA-N 450.564 4.864 0 3 JJAF CN(C)C(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(F)(F)F)c4)cn23)c1 61903519 MAPRPNJXVWQDQQ-UHFFFAOYSA-N 452.436 4.957 0 3 JJAF CCOc1ccc(N2C(SCC(=O)Nc3cc(C)on3)=NN/C2=C2\C=Nc3ccccc32)cc1 100472433 WNAUMRDINQWFJE-NMWGTECJSA-N 474.546 4.519 0 3 JJAF CCOC(=O)c1c(NC(=O)C2=CC3=N[C@@H](c4ccccc4)C[C@@H](C(F)(F)F)N3N2)sc(C)c1C 104013462 ITPPQQSEBWURCP-WBVHZDCISA-N 492.523 4.659 0 3 JJAF COc1cccc(CC(=O)N(CCc2ccccc2F)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758644 HJKXUPNPCMWMOE-VWLOTQADSA-N 490.575 4.849 0 1 JJAF Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)cc1 760333 GKKDWEWBDPCCJB-FYYLOGMGSA-N 450.579 4.620 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOc2ccccc2)c1 4153948 PEWGAXLVCOTUCK-BDYUSTAISA-N 474.557 4.771 0 1 JJAF CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)cc2sccc21 8605040 LQULIBLJKVUPHY-UHFFFAOYSA-N 478.662 4.541 0 1 JJAF CCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 16456661 PBJRPJGFVJLBTA-BJBDNRMUSA-N 480.612 4.744 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O 22940810 ZUXJOYPLVRUXPM-AZGAKELHSA-N 485.047 4.819 0 1 JJAF CN(C[C@@H](CCNCCc1ccccc1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 26496248 HPYNERYCUSEAEW-HSZRJFAPSA-N 457.039 4.967 0 1 JJAF CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(CCC(C)C)c2ccccc21 26744535 FOFLPJDCDGPJMV-UHFFFAOYSA-N 493.652 4.715 0 1 JJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN(C)C)cc3)nnc2c1 35850070 YQYDNXSTJGPRLC-UHFFFAOYSA-N 454.578 4.652 0 1 JJAF O=S(=O)(Nc1ccc(CCN2CCC(N3CCCCC3)CC2)cc1)c1ccccc1C(F)(F)F 45168306 AWRWLOPXPSDJPR-UHFFFAOYSA-N 495.611 4.999 0 1 JJAF O=C(Nc1cc(F)cc(-c2cccnc2)c1)c1ccc2c(=O)n(Cc3ccccc3)cnc2c1 45187930 HIOJGLAHTOZJLZ-UHFFFAOYSA-N 450.473 4.898 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cccc(C)c1 82147312 FTVISAIRMVIRIT-UHFFFAOYSA-N 456.546 4.947 0 1 JJAF COc1ccc(COc2ccc(-c3cc(C(=O)O)c4cnn(Cc5ccncc5)c4n3)cc2)cc1 95581928 VLJKVRTVGWWMSD-UHFFFAOYSA-N 466.497 4.827 0 1 JJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ncc(C(=O)NCCN4CCCC4)s3)nnc2c1 96167743 BZHKMJPFZWXOTL-UHFFFAOYSA-N 487.633 4.643 0 1 JJAF CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 101694174 LYHWACCLUSDGME-HTGZJUKKSA-N 477.645 4.767 0 1 JJAF CSc1ncc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)n1Cc1ccccc1 103170132 WCIKYWSBJDOKGG-HXUWFJFHSA-N 467.982 4.573 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccc(Cl)cc2)cc1F 103200747 MYJHGSMTQPNCRJ-FQEVSTJZSA-N 460.962 4.860 0 1 JJAF CC(C)CN(Cc1cc(Br)c2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2)C1 114100462 KLMQMTCLIRINDL-UHFFFAOYSA-N 487.438 4.727 0 1 JJAF CC(C)(C)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCCCC5)nc34)c2)no1 148091165 KGGPHBHTQHOQOX-UHFFFAOYSA-N 490.543 4.831 0 1 JJAF Cc1cn2nc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)sc2n1 150327301 STIKXRCJPIYNRT-UHFFFAOYSA-N 471.468 4.765 0 1 JJAF COc1cccc(OCCCO)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 166364324 ZSCTYCBCYVLJKU-GOSISDBHSA-N 453.457 4.609 0 1 JJAF Cc1c(C(=O)NCC[C@@H]2CCN(C)C2)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CF)c12 169708398 ZRKYUOPGYZALQM-GOEBONIOSA-N 489.592 4.691 0 1 JJAF CCOC(=O)Cn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc43)c21 200693196 VFJCHGDYUBWKFI-SANMLTNESA-N 485.632 4.766 0 1 JJAF Cc1ccccc1C1CCN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)CC1 220620549 FBJWKGCUNCJYCC-HSZRJFAPSA-N 494.643 4.841 0 1 JJAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccncc3C#N)c(F)c2)C2CC2)CC1 223658338 VYDHPVKFYGVIDU-UHFFFAOYSA-N 464.541 4.763 0 1 JJAF C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2C(=O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 255269669 TVFYDIBVHPZYML-GOQNONOISA-N 488.709 4.501 0 1 JJAF Cc1cc(Br)cc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c12 586937732 NCANXXBVDAHSBW-MRXNPFEDSA-N 456.793 4.963 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(OC)c(C)cc3[nH]2)cc1 586948374 HQAXCNUXXUDEBN-UHFFFAOYSA-N 497.573 4.764 0 1 JJAF FC(F)(F)c1cc(Br)cc2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587006713 QWOOYHMQXPNRJU-UHFFFAOYSA-N 461.039 4.816 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(C(=N)N)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587055826 NIKOIGQUONQJAP-LJQANCHMSA-N 470.360 4.719 0 1 JJAF O=c1c(-c2nc3cc(CO)ccc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110746 JKNUHGPFZZCMGN-UHFFFAOYSA-N 467.369 4.970 0 1 JJAF Nc1ccc(N)c2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336030 NBZSNOGPEFBSHX-UFHPHHKVSA-N 466.468 4.543 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)[C@H]1c1ccc(F)cc1 587370804 BHQPDZYLZWPZFY-GMAHTHKFSA-N 458.894 4.617 0 1 JJAF C=CN1CC[C@@H]([C@]2(c3cccc(Br)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587457585 KZRWHXLFTMRRHW-NTKDMRAZSA-N 470.363 4.960 0 1 JJAF CN(C)C1CCN(C[C@]2(c3c[nH]c4ccccc34)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587515500 SPKAAWKUYVDQQW-LJAQVGFWSA-N 457.618 4.933 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(OC)c(OC)c2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587523475 JAPZOSDPEPEEBP-HHHXNRCGSA-N 468.546 4.795 0 1 JJAF Nc1nc2cc([C@@]3(c4ccccc4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2o1 587579428 ZXGBCUZOAYTLGL-WNCULLNHSA-N 450.450 5.021 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=C(N1CCOCC1)Oc1c2ccc2ccccc12 587598170 WTLVLNULQCRCSU-YZNIXAGQSA-N 493.515 4.969 0 1 JJAF COc1ccc(NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1OC 587657630 BPBURHRGOXBRLS-UHFFFAOYSA-N 453.470 4.604 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)CC1 587772279 ZMLLZXDFUFAQJR-VOIUYBSRSA-N 475.402 4.849 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)N2CCCCC2)cn1 587859812 MERFDMMEELOTCZ-UHFFFAOYSA-N 481.405 4.814 0 1 JJAF CCn1c(SCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nc2ccccc21 587869613 LNNOAUABPAHZAW-UHFFFAOYSA-N 461.469 4.775 0 1 JJAF Brc1ccc2c(c1)[C@@](CC1OCCO1)(c1ccccc1Br)NC1(CC1)C2 961613123 GJAQJPGHMZVBCE-OAQYLSRUSA-N 479.212 4.897 0 1 JJAF C[C@@]1(CC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962631776 GBOSOUGNVRHIDX-JSOSNVBQSA-N 493.607 4.845 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1ncc(Cl)s1)N2C(=O)OC(C)(C)C 962716503 ZDGJOQZRTGUMTQ-IIBYNOLFSA-N 452.935 4.676 0 1 JJAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccccn1)[C@]1(C2)c2ccc(F)cc2C[C@@H]2CCCN21 963114212 SHLSNSBWWJCUPH-ZHBFVTLJSA-N 469.626 4.705 0 1 JJAF Cc1cc([C@@]2(CN3C(=O)CCC3=O)NCCc3c(Cl)cc(Cl)cc32)c(C)n1Cc1ccccc1 963127223 ZXIXXSHHMKCGAS-HHHXNRCGSA-N 496.438 4.998 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 963177504 NYMGBVRYVFLFLD-QNTYUMOHSA-N 464.915 4.695 0 1 JJAF Cc1c(O)ccc2c1[C@]1(CC[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]31C)N[C@H](C(=O)O)C2 963491405 NITGKWAVLWCMKV-NYPRFYFYSA-N 465.634 4.819 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 1772638208 MTOJALFZALZYIF-CYBMUJFWSA-N 486.370 4.988 0 1 JJAF COc1cc(N2CCN(C(C)C)CC2)ccc1-c1[nH]nc2nc(-c3ccc(O)c(F)c3)ccc12 1857600137 QXWINBZLDHWLAP-UHFFFAOYSA-N 461.541 4.676 0 1 JJAF CC1=C([C@H](C)C(=O)N(C)CCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857636965 UKUJGKTXJSJBGP-JGEBFMCHSA-N 468.638 4.937 0 1 JJAF COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1 1911583037 LMYHLCLZWOIUDH-QATBIIFWSA-N 477.563 4.667 0 1 JJAF COc1ccc(Cl)cc1S(=O)(=O)N1[C@H](c2nc3c(OC(C)C)cccc3[nH]2)[C@H]2CC[C@@H]1C2 206017275 MPKGUVDPQIESHJ-PGKMIFDNSA-N 475.998 4.926 0 3 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 767256 VFRPHRHTNGEZKS-IGKIAQTJSA-N 474.557 4.553 0 1 JJAF C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789615 OMDDQILQRDWNJX-NBGIEHNGSA-N 467.629 4.864 0 1 JJAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCc3cccc(F)c3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2133558 XMPLKVJQKSQTNG-YUDQIZAISA-N 497.570 4.590 0 1 JJAF biogenic CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cn(C(=O)NC)c(C)n1 13979476 QRQZGNPFYXQURD-UHFFFAOYSA-N 462.937 4.655 0 1 JJAF O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 22927441 WNBGKICMSWKOCA-DEOSSOPVSA-N 472.601 4.874 0 1 JJAF CNc1ccccc1C(=O)N(C)C(=O)Nc1ccc(Oc2ncc(Br)cn2)c(C)c1 26286893 HICJETCIAHOHEM-UHFFFAOYSA-N 470.327 4.686 0 1 JJAF C[C@@H](CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21)C(F)(F)F 27900330 DDZBRJBYGLTADL-JNTOMQICSA-N 458.517 4.738 0 1 JJAF COc1cc(CN(CCc2ccccn2)C(=O)[C@@H](N)Cc2ccccc2)ccc1OCc1ccccc1 28367946 LIZUZJGBIGURJJ-NDEPHWFRSA-N 495.623 4.811 0 1 JJAF O=C(c1ccccc1)[C@@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 28763471 WMWJWVVDNQAKMI-CIAFKFPVSA-N 465.336 4.695 0 1 JJAF O=C(c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1 84687968 YRUNEMUFLAPIPR-QFIPXVFZSA-N 484.556 4.620 0 1 JJAF COc1cccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)N[C@H](C)c3ccccc3)cn2)c1C 95557893 XSZBTFAJWQLANB-QLKXDWOZSA-N 498.627 4.819 0 1 JJAF COc1ccccc1Sc1cn(Cc2cc(OC)c(OC)c(OC)c2)c2nc(N)nc(C)c12 95591622 UJRFZEDDLCYYAP-UHFFFAOYSA-N 466.563 4.556 0 1 JJAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)c1 95877032 CREOWEDUZDMJSE-FCEKVYKBSA-N 474.576 4.566 0 1 JJAF CNc1nc(-c2ccc(CCN3CCN(c4nc5ccccc5nc4Cl)CC3)cc2)cs1 98082832 PYZNVDCSEXQKBV-UHFFFAOYSA-N 465.026 4.813 0 1 JJAF CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(=O)NC4CC4)CC3)c2n1 101469890 JEHSPMHADICABR-SAZUREKKSA-N 487.530 4.817 0 1 JJAF COc1cccc([C@H]2C3=C(O)CCCC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1 102773426 MMWSRNUWGYPKPB-QFIPXVFZSA-N 462.506 4.651 0 1 JJAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2CC3=C4C[C@H](OC)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@]1(C)C2=O 103169770 CCIZHVYHJSDEGH-CBBCOJJUSA-N 484.589 4.810 0 1 JJAF CC(C)=CC[C@@]12C[C@@H]3[C@@H](O)[C@@](C(=O)c4ccccc4)(C1=O)C(=O)[C@@](CC=C(C)C)(C2=O)C3(C)C 104691796 PAPKGYKIUKVJKN-KCNJYCLFSA-N 462.586 4.683 0 1 JJAF CN1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2NC1=O 143644852 KUUXAULDSKXAIS-QGZVFWFLSA-N 450.873 4.640 0 1 JJAF FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1 144244403 IVDIROKTESYSAM-UHFFFAOYSA-N 454.378 4.653 0 1 JJAF CCOC(=O)c1ccc(-n2c(O)c3c(c2O)[C@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@@H]32)cc1 169688652 LGKNHSRBHBKCRN-GHTZIAJQSA-N 466.921 4.793 0 1 JJAF CCc1nn(Cc2ccc(NC(=O)c3c(C)c4ccccc4n3C)cc2)c(CC)c1CC(=O)O 169703190 SUDUGVNYPWKVEQ-UHFFFAOYSA-N 458.562 4.736 0 1 JJAF CCc1nn(Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O 169704031 LVKCLGZZPDEFBL-UHFFFAOYSA-N 496.416 4.791 0 1 JJAF COc1cccc2c(NCc3ccccc3)nc(-n3c(CNC(C)=O)cc4ccccc43)nc12 219014892 IVFWLGIRMWMSAY-UHFFFAOYSA-N 451.530 4.831 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@@H](O)C(CO)(CO)[C@H]2CC4)O1 257511391 PGCCXLDWXXFVMP-QXCSNHSVSA-N 474.682 4.568 0 1 JJAF endogenous,in-man COc1cc(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3)ccc2OC)ccc1Cl 261100414 GESYVXQMUHIOTF-IBGZPJMESA-N 454.910 4.673 0 1 JJAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](N(C)C)CC1 473213425 CUIIYKSJZKONTM-WKILWMFISA-N 456.949 4.704 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)cc(F)c2[nH]1 586935971 KRAAQYWYZUQIDC-OAHLLOKOSA-N 486.432 4.854 0 1 JJAF CC(C)n1c(-c2nc3nc(Br)c[nH]c-3n2)cc(Br)c1Br 587004865 AIVJMBQJOQBOBV-UHFFFAOYSA-N 463.959 4.641 0 1 JJAF O=C1CSc2ccc(-c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)cc2N1 587044451 XCEZJNVGGVZBIX-UHFFFAOYSA-N 470.963 4.728 0 1 JJAF COC(=O)c1cccc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c12 587058580 XJWCLOZGGPISIF-UHFFFAOYSA-N 465.893 4.939 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3cc(Cl)cc(I)c3)[nH]c12 587182280 GWTYXNNJUHMNLP-UHFFFAOYSA-N 477.483 4.949 0 1 JJAF O=C(O)[C@H](c1ccc(F)cc1)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337386 RIQMBKDJKFUONY-ZEQRLZLVSA-N 479.479 4.690 0 1 JJAF CCOC(=O)COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587347036 KUCNTBNHSSJOKG-AHWVRZQESA-N 450.462 4.748 0 1 JJAF O=C(O)CC[C@]1(c2ccc3c(c2)CCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350097 RCEDSQKGFZHNOU-AHKZPQOWSA-N 475.472 4.535 0 1 JJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](N2CCS(=O)(=O)CC2)CCC3)c1 587364872 ITLBUZALBOFFOR-NRFANRHFSA-N 462.571 4.764 0 1 JJAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC(=O)c1ccc(OC)cc1 587440580 HEYANPCBDOFHCK-FQRUVTKNSA-N 460.482 4.810 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1OCC1OCCO1)CC2=O 587458009 PBQIUUOVUQQOSQ-HXUWFJFHSA-N 463.324 4.565 0 1 JJAF COC(=O)CCc1c(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccn12 587586476 IKZMKCCIBLFCQY-SHQCIBLASA-N 457.482 4.762 0 1 JJAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3cc(F)ccc23)n1 587634972 CGHDSEQKRSZLHC-UHFFFAOYSA-N 481.480 4.530 0 1 JJAF Cc1ccc2nc(NCc3ccco3)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 587796213 POBPIMAWYOAUSI-JLCFBVMHSA-N 497.368 4.733 0 1 JJAF Cc1sc2nc(SC[C@]3(C)NCCc4cccc(-c5ccccc5)c43)n(N)c(=O)c2c1C 962665652 JAKALYHPWGYRKE-VWLOTQADSA-N 462.644 4.609 0 1 JJAF COc1cc(OC)cc([C@]2(CCCC(=O)O)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962714374 OLXWKSKGKKFNLP-IQGLISFBSA-N 459.583 4.705 0 1 JJAF C[C@]1(Cc2nc(-c3ccc(F)cc3)no2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172012 KOQZKDHWQIAWHS-OXJNMPFZSA-N 469.822 4.605 0 1 JJAF CCOc1ccc2[nH]c(=O)c([C@@H]3c4c(C)cccc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)cc2c1 963841300 KZBMCWAPWDJTRJ-KBMIEXCESA-N 492.572 4.961 0 1 JJAF C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)NC(=N)S[C@@]2(C(F)F)C[C@@H]12 1857557211 WDWGHBQCXQLANW-BKTGTZMESA-N 458.868 4.776 0 1 JJAF CCCc1nc(-c2cc(C)c(OCC[C@@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)c(C)c2)no1 1857572594 KKEUBTUKMNPOLC-SFHVURJKSA-N 492.624 4.851 0 1 JJAF CC[C@H](c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(=O)NC)c(F)c3)nc21 1857581159 OZVMVFNGBIZIAF-OAQYLSRUSA-N 458.472 4.679 0 1 JJAF C[C@@H](Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 1857586649 RATTVQOEFBUCDG-OAHLLOKOSA-N 452.873 4.962 0 1 JJAF N=c1[nH]c(Cc2ccccc2)c(-c2ccccc2Br)n1CC(=O)NCc1ccccc1 1857644701 KLZGZQQURSHLPP-UHFFFAOYSA-N 475.390 4.632 0 1 JJAF C[C@@H]1C[C@]2(OC[C@](C)(O)[C@@H]2O)O[C@@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@@]3(C)[C@H]12 2356668047 BDOVZLSMDAFYHY-FKCTVYBSSA-N 486.693 4.746 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3[C@@H](C(=O)O)[C@@H](O)CC[C@]34C)[C@H]2[C@]1(C)O 2356688987 ULLVJHNWXUCLKJ-PMLYJJCYSA-N 488.665 4.879 0 1 JJAF O=C(N[C@H]1CN(CC2CCCCC2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 2356866366 WOUQDIYNYQXERJ-IZZNHLLZSA-N 454.586 4.540 0 1 JJAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1 13657022 PSPNTUAIJKUCIA-AMGIVPHBSA-N 475.589 4.715 0 3 JJAF COc1cccc([C@H]2NC(=O)C/C=C/[C@@H](C)[C@@H](c3cccc(OC)c3)NC(=O)C/C=C/[C@H]2C)c1 36381800 DMHWWIFBXKPQHS-WCVKCCMSSA-N 462.590 4.897 0 3 JJAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)Cc3ccc(N(C)C)cc3)on2)c(C)c1 61906236 MIVLIFFJWHXITQ-DEOSSOPVSA-N 476.577 4.606 0 3 JJAF NC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCCCC1)O2 763179 TUDDKXZRMNDOTA-ILBGXUMGSA-N 476.617 4.952 0 1 JJAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4038782 IZCBLYUORNEJJX-PBZMZIQDSA-N 470.617 4.578 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4153852 DTCMLPQCSXICLL-BIIVWMMYSA-N 460.574 4.854 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOc1ccccc1 4208446 ZPRSBNDZAYXUGH-ISKFKSNPSA-N 450.922 4.636 0 1 JJAF COc1ccc2c(c1)c(CC(=O)N[C@H](CO)Cc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 13441216 VOSGBLKNRMWGCS-QFIPXVFZSA-N 490.987 4.563 0 1 JJAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(O)ccc3c2)n1 13442889 PRMJNNSKWYBDSB-UHFFFAOYSA-N 498.564 4.606 0 1 JJAF O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1 13733159 IEZMFLQSTWTPEP-LIMNOBDPSA-N 470.978 4.900 0 1 JJAF CCCCCCN1CC(=O)N2[C@@H](c3ccccc3OCC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954494 IJYHKWJSQCDTEG-KCWPFWIISA-N 459.590 4.832 0 1 JJAF biogenic O=C1O/C(=C\Cn2cnc3c(Cl)ncnc32)C(OCc2ccccc2)=C1OCc1ccccc1 26580054 BNTDVKJVAVGLNP-ODLFYWEKSA-N 474.904 4.566 0 1 JJAF CC(C)(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 27649887 WQVQASAGIHVFJO-ZJSXRUAMSA-N 466.622 4.683 0 1 JJAF Cc1scnc1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1 28572513 RJDSGKQETJPZIH-UHFFFAOYSA-N 464.494 4.789 0 1 JJAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)nc(N)n2)cc1 28760147 DWKFRAUEEQXQMU-UHFFFAOYSA-N 471.388 4.985 0 1 JJAF COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)cc1C(F)(F)F 34643016 CKVDHQAVOASGLY-PXNMLYILSA-N 453.394 4.617 0 1 JJAF O=C(O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 45245693 ZARDQLFECRIEMJ-UHFFFAOYSA-N 467.934 4.751 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C 58538238 VLGWIPCXNBQWLT-QVKFZJNVSA-N 481.519 4.692 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2ccccc2)c(-c2ccc(F)cc2)n1 82140926 SIFQAOYBMQWZAP-UHFFFAOYSA-N 472.520 4.842 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3F)c(Cl)cn2)CC1 115456811 ZLSKXNHQZWAJJL-KDURUIRLSA-N 492.039 4.734 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@H](Cn5c(C)nc6cnccc65)C4)cc23)ccn1 200857060 DDDHTSBWXQKFBL-DENIHFKCSA-N 479.588 4.975 0 1 JJAF CCN(CC)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 221352584 LJEDSQBKJCOYJS-AATRIKPKSA-N 469.948 4.789 0 1 JJAF COc1ccc2[nH]c(C)c(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1 221755090 YSMPNZIMPSRQAK-UHFFFAOYSA-N 482.544 4.618 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253661110 ZSXCQUHBSATCCZ-FLNSCRQUSA-N 483.608 4.695 0 1 JJAF O=C(O)c1ccc(NC[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1 261145831 NVNFYSIRDPSNEG-NNUKFRKNSA-N 455.864 4.853 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 299881307 NTRZZFRYEWIUKU-RCXJIHSJSA-N 474.601 4.650 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)C[C@H]2CCCC[C@@H]21 586959394 KHCUQSWIGOPSIT-XBFCOCLRSA-N 453.461 4.814 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@H]2CCCC[C@H]21 586961793 SXTWJRORYRZGCB-XWIAVFTESA-N 450.486 4.671 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccnc(Cl)c3Br)nc2c1 586979654 SYQYHLYFBWVIQA-UHFFFAOYSA-N 459.525 4.980 0 1 JJAF CCn1cc(Br)c(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)n1 587000326 LWDWNLJGHCIBBD-UHFFFAOYSA-N 452.072 4.914 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238789 FXRNWEMKWTYQAD-IATAILRESA-N 494.386 4.579 0 1 JJAF O=C(/C=C/c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)Nc1ccccc1 587243920 KGULMTLYCBODGE-OUKQBFOZSA-N 452.923 4.669 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340586 IAYXREHMSJEDSN-IGKIAQTJSA-N 472.472 4.673 0 1 JJAF COC(=O)c1ccc([C@@]2(c3cc[nH]c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587345981 KSTKXNAHEXAIFM-IGKIAQTJSA-N 457.457 4.949 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2[nH]cc(I)c2c1 587572804 WWWNLIDMAUCQBN-YLJYHZDGSA-N 484.249 4.576 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1OC(C)=O 587679433 QRXRIAUXDAPYTI-YYSFKGJASA-N 487.163 4.908 0 1 JJAF COc1cc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Cl 587697041 VXNOBAPIZAVTJA-BIBXISHDSA-N 456.739 4.893 0 1 JJAF CCn1ncc(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587700357 ATSFAFHCLGXCOF-MLCYQJTMSA-N 462.285 4.678 0 1 JJAF COCOc1ccc([C@]2(c3ccccn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587772054 NDXAAMAGOQTTHS-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(OC)c(OC)c(OC)c1 587858552 JYZIFUWQNYNWKR-UHFFFAOYSA-N 451.306 4.970 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C)N2 587860874 HNWOQNMKOYBSEQ-BONVTDFDSA-N 473.377 4.770 0 1 JJAF C=CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H](C2CCCCC2)C1 621478491 VNGBOBMOGCZAPI-SJORKVTESA-N 460.518 4.515 0 1 JJAF COc1cccc([C@]2(c3ccc(F)cc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962630700 FLGZAKANLDNHHJ-VSGBNLITSA-N 456.517 4.773 0 1 JJAF Cc1cc(C)nc(Oc2ccc([C@@]3(C)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)cc2)n1 962675611 XPUJUBFZKUBNMG-NSOVKSMOSA-N 468.557 4.796 0 1 JJAF CC[C@]1(c2c[nH]c(C(=O)NCc3cccnc3)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962961148 QXQJUGZEWYTFPO-AREMUKBSSA-N 498.549 4.664 0 1 JJAF CCOC(=O)CCCCCC[C@@]1(c2ccc(OC)c(OC)c2)NCCc2nc3ccccn3c21 962983725 MIBMENMFOVRDKV-MHZLTWQESA-N 465.594 4.645 0 1 JJAF COc1cccc2cc3c(nc12)[C@H]([C@H]1[C@@H](NC(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2)NCC3 963051306 YJKLWCNVWOGIFD-NNNWISKNSA-N 455.558 4.547 0 1 JJAF Cc1cccc([C@@]2(c3ccc(C4OCCO4)s3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1C 963227594 QGYVXAXMJRSHNN-QDPGVEIFSA-N 486.593 4.849 0 1 JJAF CON/C=C/[C@@]1(c2ccc(F)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963857195 YPIPFSJWWUCIGH-KKNAPESVSA-N 470.541 4.679 0 1 JJAF NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNC(=O)c4cnc[nH]4)ccc23)c1 1857613471 ZPZHCGOXBUEUSM-UHFFFAOYSA-N 485.535 4.938 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N=c3ccn(C(C)C)[nH]3)cc21 1857621256 WGIYLRYJGFQEFP-UHFFFAOYSA-N 479.584 4.792 0 1 JJAF CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(Cl)cc3)cc(=O)c2c1 1857653699 QCTYJZYINRYADE-WUXMJOGZSA-N 468.937 4.597 0 1 JJAF CCN(c1cc2oc(Cl)cc2c(C(=O)NCc2c(OC)cc(C)nc2O)c1C)C1CCOCC1 1857749101 HIIQVPLDPORYGF-UHFFFAOYSA-N 487.984 4.748 0 1 JJAF CC[C@@H]1[C@H](O[C@]2(C)OC[C@H](C)C[C@H]2O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356371970 VBBBEPSYZZJGLL-GBCGFTDFSA-N 464.687 4.516 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)C2=CC[C@@H]2[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@H]4CC[C@@]23C)O1 2356476576 HFBKNVWNNDKLOR-VWBHBBCNSA-N 490.725 4.604 0 1 JJAF CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@H](CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]43C)[C@]1(C)C[C@H]2O 2356682197 OEBJXRRXJFMAOZ-KCTDTYITSA-N 460.699 4.693 0 1 JJAF CC(=O)OC[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356732670 NINJYUUIBJCPFX-NLNNQJRJSA-N 460.655 4.692 0 1 JJAF COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 61944488 CXXWDCICUSMKLN-UHFFFAOYSA-N 479.540 4.627 0 3 JJAF 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0 1 JJAF CC(C)CCC[C@H](C)CCC[C@@H](C)CCOc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857584077 WSVMZTXPGAMTSM-VQTJNVASSA-O 494.526 4.693 0 1 JJAF COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C)c4)nc(C)nc3cc2OC)CC1 1857606790 JQXNENVGKNCRAF-GOSISDBHSA-N 462.594 4.781 0 1 JJAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@@]2(C)CC[C@H]2O[C@@H](COc4ccccc4)OC[C@@]32C)CC1 2356313636 PALHUORHABTHRJ-SSAONZSPSA-N 485.665 4.649 0 1 JJAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356322644 VLCYNQMLUUMSLH-QZNHQXDQSA-N 466.607 4.507 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1 2356549239 WDMZJJWHBHUUCS-AOXJKHHUSA-N 474.682 4.787 0 1 JJAF COc1ccccc1[C@H](NC(=O)C1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccn1 61895566 YAQMLBJJKDORJD-SANMLTNESA-N 480.008 4.740 0 3 JJAF CC(C)NC(=O)CCc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)c1 35834651 BKXNKAGVJLVBNQ-UHFFFAOYSA-N 484.402 4.784 0 1 JJAF CNC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40943312 XRIBIYDLZXHJGK-IBGZPJMESA-N 453.533 4.597 0 1 JJAF in-vitro COc1ccc(CNc2nc(N(C)Cc3ccccc3)nc3cc(OC)c(OC)cc23)cc1OC 82126537 DSXZXPUKVBOJKY-UHFFFAOYSA-N 474.561 4.913 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@H](CCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2 95581543 QKGJVIARPRRNKW-AVRDEDQJSA-N 452.595 4.755 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680868 YFESNMGUDKVYTK-XMERXJNXSA-N 499.627 4.571 0 1 JJAF CO[C@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95898973 REZGKQRSIIUNQT-PMAPCBKXSA-N 482.452 4.991 0 1 JJAF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)C(N)=O)(c2ccccc2)OC1=O 96178564 JWNUGQVQBVREKV-WRONEBCDSA-N 487.600 4.753 0 1 JJAF COc1cc([C@@H]2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC 96284158 ZUQNTNSEANZUTB-OAQYLSRUSA-N 486.524 4.961 0 1 JJAF COC(=O)CCCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O 137174720 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Cc1cc(N)c2c(c1)C(=O)C[C@](CNC(=O)OC(C)(C)C)(c1ccc(Br)cc1)O2 587372754 RCYNWMYOWOTNBH-QFIPXVFZSA-N 461.356 4.725 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OCc4ccccc4)[C@H](C(F)(F)F)C1)[C@@H](C2)C3=O 587422529 NZLPFGLHMFIMMV-WCAVRKLYSA-N 461.436 4.545 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccccc1I)CC2=O 587472429 QKEAPDMBYAVRPF-JOCHJYFZSA-N 494.325 4.763 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)N3CCCCC3)c(OCC)c1)CC2=O 587478068 ZLNHCEIJKHJRDY-XMMPIXPASA-N 467.562 4.841 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)cc1Br 587538183 CVLRZMBDYARQPU-DENIHFKCSA-N 457.276 4.875 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3nc(-c4ccc(C)cc4)no3)c(=O)c3ccccc23)c(O)c1 587664820 JKUWGNTYCVKAFK-UHFFFAOYSA-N 495.539 4.662 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705858 ZSIHUEJPIOOJTQ-GTJPDFRWSA-N 468.750 4.807 0 1 JJAF COc1ccc(I)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587736521 ATKWSCDMQNGOLP-XYZCENFISA-N 476.127 4.825 0 1 JJAF COc1ccc2c(c1)c([C@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)cn2-c1ncccn1 587755193 GNPHOUJSYZSOFN-DMZKTXOQSA-N 467.342 4.954 0 1 JJAF COCOc1ccc([C@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587772996 GYNUYHIPXZFPOR-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1cc(Br)c(O)c(OCC)c1 621474210 RFWRPJSMXLDISP-CSRGTXSUSA-N 468.344 4.755 0 1 JJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12CN(Cc1ccccc1)C(=O)C21CC1 961781386 XLNAUXNYJNZJKU-LJAQVGFWSA-N 473.617 4.856 0 1 JJAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34C=CCCCC4)c(O)c2C(=O)O1 962968745 MBPFXACDRCZKAG-FWYXIZJBSA-N 495.959 4.624 0 1 JJAF Cc1[nH]c(C(=O)O)c(C(C)C)c1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177330 IKFGUYPAHOGTMI-YUNKPMOVSA-N 458.864 4.679 0 1 JJAF Cc1cc2c(cc1O)[C@@](c1ccc(Cl)cc1)(c1ccc(CN3CCCC3)cc1)N[C@H](C(=O)O)C2 963512560 XHQVLGJEDRIYFX-LSYYVWMOSA-N 477.004 4.841 0 1 JJAF COc1cc(-c2ccc(F)cc2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772621642 HZTUVCJGKQOKKG-UHFFFAOYSA-N 491.500 4.594 0 1 JJAF C[C@H](NC(=O)Cc1cnccn1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772633784 ZZZQILWEYVREOG-PPHZAIPVSA-N 474.580 4.712 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccnc(F)c5)C4)cc3n2)cc1Cl 1857588450 OPDZLQUJBVNFGB-KRWDZBQOSA-N 481.959 4.575 0 1 JJAF COc1ccc(Nc2nc(Cc3ccccc3)[nH]c3nc4ccc(-c5nnn(C)n5)cc4c2-3)cc1 1857596884 IVLGSRZOPLMTSO-UHFFFAOYSA-N 462.517 4.596 0 1 JJAF COc1ccc2[nH]cc(C3CCN(CCN4C(=O)C[C@H](c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1 1857611966 LAJRCGYWMBTWLT-JOCHJYFZSA-N 488.563 4.519 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CC4CCCC4)[C@@H]4CCC[C@H]([C@H]2[C@H]1C)N34 2356296933 OJVAXCZZJCLVTI-SVNMEZQUSA-N 469.622 4.942 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2CC3=C4C[C@H](OC)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356698054 CCIZHVYHJSDEGH-NWKFPWJSSA-N 484.589 4.810 0 1 JJAF CCCCCC(=O)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(C)cc1 61923166 DXTNBDZJUXFKHY-UBFVSLLYSA-N 450.558 4.849 0 3 JJAF COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)c1 763185 MSWOZPDHRCFNSS-NOZRDPDXSA-N 492.616 4.571 0 1 JJAF CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccn1-c1ccccn1)CC2 12031518 IMZPNACTHQKQLN-SXOMAYOGSA-N 498.652 4.967 0 1 JJAF CO[C@@H]1[C@@H](c2c3c(c(O)c4c2O[C@H](c2ccc(O)cc2)CC4=O)C=CC(C)(C)O3)OC1(C)C 13436873 YNPMOVGGQKFPCZ-PKKBDPGCSA-N 452.503 4.853 0 1 JJAF biogenic COCn1c(=O)n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21 13973985 HODPFCFYQOZXPB-SANMLTNESA-N 481.637 4.855 0 1 JJAF COc1c(-c2ccc(O)c3c2C[C@H]2C(C)(C)CC=C[C@@]2(C)O3)oc2cc(O)cc(O)c2c1=O 14825072 NOXOLBDOTGSZPB-AFMDSPMNSA-N 450.487 4.881 0 1 JJAF biogenic CCN(CC)C[C@@H]1C[C@@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964948 TUAIGDMLWFUGBM-PXNSSMCTSA-N 474.598 4.649 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NCCC(C)(C)C)s1 28827397 CMGLQXSBGCUAAB-KXBFYZLASA-N 480.625 4.974 0 1 JJAF CCCc1c(OCCCCCOc2ccc3c(c2)O[C@@H](C(=O)O)CC3)ccc(C(C)=O)c1O 29546491 CAWYJLBGABTYMK-HSZRJFAPSA-N 456.535 4.954 0 1 JJAF Cc1cccc2c1CCC[C@@H]2C[C@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 34074061 NGYTUHRRJCITEK-CMJOXMDJSA-N 460.452 4.547 0 1 JJAF O=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Oc2ccccc2)nc1 40896164 DVIBAEOTICYNDH-UHFFFAOYSA-N 468.966 4.856 0 1 JJAF CN(C)CCN(C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 45209864 UHSLVYXKYNCLLY-UHFFFAOYSA-N 474.630 4.696 0 1 JJAF O=C(/C=C\C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 45338427 MWTCDIBEAOXSJD-VJHGBBPISA-N 466.025 4.579 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)[C@H]5C=CC[C@@H](C)C5)N4C3)[C@H]2[C@@H]1C 85532419 HMOUHSVZBKUVCE-ZYKMYTFUSA-N 479.617 4.598 0 1 JJAF biogenic,in-vitro CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O 95680433 HSUTUXIRAOUEMZ-CUVVAGTFSA-N 499.627 4.571 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95702400 UVWKNTLWVZHJSY-FCEUQJKUSA-N 485.628 4.604 0 1 JJAF CC1(C)CC2=Nc3c(c(O)nc(=O)n3Cc3ccccc3)[C@@H](c3ccc4c(c3)OCO4)C2=C(O)C1 103663559 ROVRPGPSVHCYJL-NRFANRHFSA-N 471.513 4.576 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CCCCN1CC2 113109621 NXUPLFWAAXGUHK-DEOSSOPVSA-N 458.537 4.525 0 1 JJAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-c5nncs5)ccn34)c12 117895104 NKLTZWLOVVGENN-UHFFFAOYSA-N 494.584 4.769 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(Cl)c3)cc1[C@@]21N=C(N)N(C)C1=O 140441223 RBGRXZBWCKNUHT-TVNWEXPRSA-N 458.389 4.774 0 1 JJAF CCOC(=O)[C@H]1C(c2ccccc2)=NC(N)=N[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 169688730 PMNPXXJWQCKQNM-ZCYQVOJMSA-N 491.975 4.966 0 1 JJAF Fc1ccc(Cc2nnc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3c2CCCC3)cc1 201143837 JGWIJWWBLIEPTP-UHFFFAOYSA-N 471.502 4.826 0 1 JJAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CC[C@H](C)C2)n[nH]1 220783000 CKHPSJVPFXBVFD-SFHVURJKSA-N 468.605 4.826 0 1 JJAF NC1=N[C@](CF)(c2cccc(Nc3nccc4cc(Cl)cnc34)c2)C[C@@H](C(F)(F)F)O1 223545294 WUZUAEBAYWXFPN-HNAYVOBHSA-N 453.827 4.858 0 1 JJAF CCC(=O)[C@H]1[C@H](c2ccc3c(I)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C 253698992 SEXMPSRXTAKRNW-HVSHLEFESA-N 463.359 4.998 0 1 JJAF O=C1OCC2=C1[C@@]1(C(=O)N(Cc3ccccc3)c3ccc(Cl)cc31)c1c(-c3ccccc3)n[nH]c1N2 299870960 XHOHAXIHFCJOFK-MUUNZHRXSA-N 494.938 4.799 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299877366 HCTISGDNWFDKTH-BLRMNJQFSA-N 453.341 4.748 0 1 JJAF Cc1ccc(NC(=O)[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)cc1NC(=O)c1cnoc1C 473249359 VLYKTRWCFPCHKJ-SANMLTNESA-N 463.534 4.897 0 1 JJAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)C(C)C)cc1 586939229 RWWYESWFGQRQON-RUZDIDTESA-N 492.601 4.667 0 1 JJAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cccc(C(N)=O)c2[nH]1 587116944 CLVNSVNCYIDXCH-SNVBAGLBSA-N 474.512 4.990 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)nc2c1 587233366 NBZNEBSWYJZEBG-GXTWGEPZSA-N 452.349 4.663 0 1 JJAF O=C1c2ccc(O)cc2O[C@](CN2C(=O)CCC2=O)(c2ccccc2Cl)[C@@H]1c1ccc(F)cc1 587326896 DLDHGHWKPBPJPF-AOYPEHQESA-N 479.891 4.588 0 1 JJAF COC(=O)c1cccc(-c2cc(O)ccc2Cl)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421519 MUALOVCEWWRTQB-HOYKHHGWSA-N 450.874 4.997 0 1 JJAF Cc1cc2c(nc1[C@@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)OCCN2C(=O)C(C)(C)C 587774166 MYYJLOPZXQMFGV-RNODOKPDSA-N 476.390 4.687 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846860 IYTVDCKLMQTZRV-FKIZINRSSA-N 454.361 4.907 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 587869165 DAVPGVPINJHTBH-UHFFFAOYSA-N 490.445 4.909 0 1 JJAF CCC[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(OC)cc1 653740475 SEKQGOCSPOANLZ-QGZVFWFLSA-N 471.025 4.724 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2ccc(Br)c(Cl)n2)N1 962924949 PANNLDZODMVSAZ-RBUKOAKNSA-N 475.726 4.684 0 1 JJAF C[C@]1(c2cc(Br)c(O)c(C(F)(F)F)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963239429 WQEMMFZCZPHSPV-YLJYHZDGSA-N 481.268 4.584 0 1 JJAF CN1CCc2c(Br)cccc2[C@@]1(c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1)C1CC1 963290090 SUMLJMDCZFNLGS-VWLOTQADSA-N 482.397 4.988 0 1 JJAF COc1c(OCC2CC(F)(F)C2)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2 1772573406 FVBHCNYSDDUSFQ-KRWDZBQOSA-N 458.549 4.875 0 1 JJAF CC(=O)N1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1 1857567876 YOSVKUOZHLPYPL-UHFFFAOYSA-N 487.563 4.816 0 1 JJAF COCCNC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1 1857649121 LZUYIENMPAYDFE-UHFFFAOYSA-N 454.889 4.989 0 1 JJAF COc1cccc2c1CCC[C@H]2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 1857656916 KSHWDEXTHUSOBP-HNNXBMFYSA-N 454.456 4.878 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(Cl)c1)CC2 1857760927 DPUKWEBVSOAGDR-FQEVSTJZSA-N 495.959 4.819 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccccc3Cl)nc3ccccc32)c1 1857761487 QPVBLNPZTVIGAM-UHFFFAOYSA-N 469.950 4.561 0 1 JJAF Cc1ccc(S(=O)(=O)N2[C@H](c3ccc4c(c3)OCO4)CC=C(C(=O)O)[C@@H]2c2ccc(F)cc2)cc1 36387336 IIIRXRLLJHRPEL-DHLKQENFSA-N 495.528 4.751 0 3 JJAF C[C@H](O)[C@@H]1CN2CCc3ccc(-c4ccc5c(c4)OCO5)cc3[C@@H]2C[C@@H]1N(C)C(=O)C1CCCCC1 199740607 GKHDKQKXNSQKBI-UFZSTKPESA-N 490.644 4.790 0 3 JJAF O=C(Nc1cccc(OC(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3)C2=O)s1 205229915 UPZVVUUAEHLTAP-UHFFFAOYSA-N 462.453 4.736 0 3 JJAF COCCCNC(=O)c1ccc2c(c1)[C@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 2488687 MSIDNSXGXPDBRN-HXUWFJFHSA-N 450.501 4.864 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4051611 AUUKZHCKVSFURZ-KHGZIGHDSA-N 450.538 4.651 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4054960 PWVJGUFGUYFHBN-IFMALSPDSA-N 464.368 4.826 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4081174 BHATXFNKQGFMTN-UMXIMWEHSA-N 464.949 4.680 0 1 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCC(C)(C)CO 4216564 XPYSHWXHQROXCY-MOPGFXCFSA-N 457.384 4.737 0 1 JJAF C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 11813306 XKUPUQSLPYDOTE-LJQANCHMSA-N 487.554 4.773 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]21C 13783767 MUUQATOBEVXSBH-NXHFLOKMSA-N 482.573 4.561 0 1 JJAF CCOCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1 27623195 JYWDWTWKTYLBED-NUGSKGIGSA-N 477.561 4.970 0 1 JJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2c(OC)ccc(OC)c2C1 28766932 WUNKBQUORQVFTI-FQEVSTJZSA-N 471.594 4.537 0 1 JJAF O=C(O)CC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 33359822 IOFUFYLETVNNRF-XQEYBKJMSA-N 477.601 4.730 0 1 JJAF in-vitro O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CC[C@@H](C(=O)O)C2)nc1 34804127 QHDHUEIPKWBLKG-GFCCVEGCSA-N 480.443 4.526 0 1 JJAF Cc1cc2c(OC[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1 38941561 XGYCZQLTMCLJJN-VWLOTQADSA-N 455.602 4.623 0 1 JJAF CNCCCn1c(N(C)C)nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21 45303149 BGPIIQQPHZZJAM-UHFFFAOYSA-N 493.036 4.793 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCN2CCCCC2)cc1 82187367 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587232532 YTBPQSKNDOYNNH-MSOLQXFVSA-N 486.410 4.941 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C[C@H](NC(=O)C(F)(F)F)c3ccccc32)[C@H]1c1ccc(F)cc1 587326408 BRQSHNWKFZLUTI-PTLVVNQVSA-N 471.406 4.909 0 1 JJAF C[C@]1(c2ccccc2NC(=O)CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338132 QMOLDFCNARPVCG-AOYPEHQESA-N 463.461 4.609 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cc3cc[nH]n3)c(=O)c3ccccc23)c(O)c1 587663818 SHEIYFXGQKDJNU-UHFFFAOYSA-N 473.577 4.782 0 1 JJAF CCOc1ccc(C(=O)n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)cc1 587668823 FTJACWJBGQCARZ-UHFFFAOYSA-N 458.514 4.948 0 1 JJAF CCOc1ccc(-c2nn(C3CN(C(=O)OC(C)(C)C)C3)c(=O)c3ccccc23)cc1OCC 587670250 RASZIYFDQPWRRK-UHFFFAOYSA-N 465.550 4.653 0 1 JJAF COc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OC 587678243 KAXCXOWTLIDVIB-XYZCENFISA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)c3c(c2)OCCO3)N1 587679463 FKEXJJKXALUQPD-VVVCHXIZSA-N 457.137 4.746 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587763482 JMQLFIXWCNNERH-NPMABZOXSA-N 472.358 4.774 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587775461 SREVGHIOIJAANO-UPCLLVRISA-N 473.386 4.835 0 1 JJAF COc1ccc([C@@]2(CC(C)(C)C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587810093 SKINUGRAIOCGLE-MCMMXHMISA-N 450.348 4.876 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4cc(Cl)cc(Cl)c4)[C@@H]3C2)n1C 653717837 JYMJYHGKDBZGLV-HNAYVOBHSA-N 493.464 4.778 0 1 JJAF CC(=O)c1ccc(N(C)C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 653817014 UIPFZFDNZOERDL-UHFFFAOYSA-N 451.574 4.923 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1c(Br)c(C)nn1[C@@H]1CCCCO1)N(C)[C@H](C)C2 962618902 FEKSFAQPNIFWRG-YIILKADPSA-N 464.404 4.636 0 1 JJAF Cc1ccc([C@]2(c3cccc(C)n3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)c1 962674216 VVRHUSGCBBRBKM-FQLXRVMXSA-N 451.570 4.946 0 1 JJAF CCN(CC)C(=O)c1ccc(Br)cc1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962710105 KXCISKYVLBGWMT-OALUTQOASA-N 483.328 4.666 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1cccc(CN2CCOCC2)c1)c1ccccc1C 963055740 JYZLAUBYQXPNQT-HKBQPEDESA-N 479.624 4.822 0 1 JJAF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)n1Cc1ccncc1 963167088 DLNDTZQBGMACBW-NQIIRXRSSA-N 463.887 4.909 0 1 JJAF Cc1ccc2c(c1C)[C@]1(CCO2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411480 ALOLNXWRHWEDPN-MUAVYFROSA-N 466.537 4.963 0 1 JJAF COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(F)cc2)c1 1857549150 DLSONNIZNIQWPS-UHFFFAOYSA-N 461.493 4.856 0 1 JJAF CNC(=N)NC[C@@H]1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 1857602632 VQMGSQHGJPLODS-LLVKDONJSA-N 459.406 4.932 0 1 JJAF O=C1C=C(Cc2ccc(NC(=O)c3cccs3)cc2)C(=C(Br)Br)O1 1857752275 ZFSLPROEAFTGAC-UHFFFAOYSA-N 469.154 4.985 0 1 JJAF O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857774125 FOEQJLVTQLQGHR-UHFFFAOYSA-N 472.416 4.614 0 1 JJAF CC[C@H]1c2c(cc(F)c(F)c2O)[C@H](Nc2cccc3nc(O)ccc23)[C@@](O)(C(F)(F)F)[C@H]1OC 1911571501 GUXWPNLMZJPBSN-WECGIVAQSA-N 484.421 4.893 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CCCC(C)C)N4C3)[C@@H]2[C@H]1C 2356316160 JZOBMNIMOVGNLH-CMZFFEBCSA-N 469.622 4.822 0 1 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccccc2)cc1 770948 LLEPVLRRADMCLI-VPUSJEBWSA-N 458.558 4.935 0 1 JJAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 777014 MTCIEVNPQIRVAY-UPVQGACJSA-N 454.611 4.867 0 1 JJAF CCCCCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 1897526 JVGQHVWBCMJEML-FGZHOGPDSA-N 450.491 4.610 0 1 JJAF CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2489412 KMEBVKHXAVIVGG-XMMPIXPASA-N 497.611 4.960 0 1 JJAF CCCN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CCC3)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21 3952733 PTJOVSFAQHZLME-BVAGGSTKSA-N 487.648 4.647 0 1 JJAF COc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](CCOc1ccccc1CC(=O)O)O2 12358480 DEULFYQMBVVJNA-XMMPIXPASA-N 481.932 4.739 0 1 JJAF CCCCc1nc(Cl)c(COC)n1Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)O)cc1 13493342 ZJBBPYRTZVGJLP-UHFFFAOYSA-N 491.997 4.573 0 1 JJAF O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 13864309 GXLMYIVPJMIMFS-UHFFFAOYSA-N 457.530 4.544 0 1 JJAF CCCCN(CC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br 29402287 UNFMXFXVIKXMEV-UHFFFAOYSA-N 460.420 4.940 0 1 JJAF CCOc1cc(OCC(=O)O)c2c(=O)c(OCC)c(-c3ccc(OCC)c(OCC)c3)oc2c1 40818652 QLOWFLRSSQTNBK-UHFFFAOYSA-N 472.490 4.518 0 1 JJAF Cc1cncc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)c1 72110884 JEWLHZLPBAWXRC-MRXNPFEDSA-N 491.954 4.661 0 1 JJAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(OC)cc23)C1 72176406 VMMFYEVBGAWLST-UHFFFAOYSA-N 495.826 4.935 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(F)cc3)nc(N3CCc4ccccc4C3)n2)cc1 82066004 IOAFDNSGUXCUDI-UHFFFAOYSA-N 457.509 4.986 0 1 JJAF O=C1N[C@]2(C[C@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1c1ccc(F)cc1 82158305 IZMJLNYWNFMTJU-IDISGSTGSA-N 453.473 4.935 0 1 JJAF CCOC(=O)N1CCC(NC(=O)[C@@H](CCSC)Nc2nc(-c3ccc(Cl)cc3)cs2)CC1 82194549 NVOATJOPLMNJEP-GOSISDBHSA-N 497.086 4.734 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82210926 XOLBTEVWFWNJAL-BJKOFHAPSA-N 488.669 4.509 0 1 JJAF O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4cccc(O)c4)nc4ccccc43)ccn2)C1 95586236 CQERWDWSCNZVRB-HXUWFJFHSA-N 453.546 4.606 0 1 JJAF COc1cccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC 100277477 MOVLYBFLOWOPJL-SFTDATJTSA-N 490.537 4.679 0 1 JJAF CC[C@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21 101050028 QNVMARIKSCEIAR-RPWUZVMVSA-N 474.479 4.803 0 1 JJAF Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(S(=O)(=O)Cc6ccccc6)CC5)(C4)C2)C3)cc1 101120053 KQHAAMXMUMNEIW-HVJZFTSCSA-N 492.685 4.507 0 1 JJAF CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 114562382 RJKWLGFYXTZMOU-RPWUZVMVSA-N 489.583 4.920 0 1 JJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(OC(F)F)cc1 139050946 NNOHRZCNQREQIS-JOCHJYFZSA-N 493.514 4.862 0 1 JJAF CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3C(=O)Nc3ccc(Cl)cc3)cc2)CC1 140964142 RFBKISARJQOXAJ-UHFFFAOYSA-N 478.980 4.692 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1 141847436 QCKLCYQHRUEFHE-OCFYOKIWSA-N 469.695 4.772 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)cc1 148702950 OQRBBPGHEHCLDX-UHFFFAOYSA-N 452.436 4.951 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc3ccccc3c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720745 LAUDNPCUZMAGHJ-RRPNLBNLSA-N 467.548 4.836 0 1 JJAF CC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4c3CCC4)C[C@H]2C)cc1C(F)(F)F 201147772 NWTSPHWRMSQVRL-QGZVFWFLSA-N 495.549 4.888 0 1 JJAF CO[C@@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N 207228801 OSSMVZDTZQMDKR-BGJGWITESA-N 470.495 4.669 0 1 JJAF COc1cc(-c2ccc(C)nc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225124079 QIWNWBAOKMNSFK-UHFFFAOYSA-N 483.553 4.872 0 1 JJAF COc1cc(-c2cc3c4c(Br)cccc4n(C(C)=O)c3nn2)cc(OC)c1OC 299827711 QRBFPNNZUQNPCA-UHFFFAOYSA-N 456.296 4.700 0 1 JJAF O=C(NC[C@@H]1CC[C@@H]2CCCC[C@H]2N1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 299848416 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CJDLPMCFXRRZFK-UHFFFAOYSA-N 451.567 4.913 0 1 JJAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1 3972837 PMXMADULYZHDGE-NRFANRHFSA-N 488.531 4.950 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NCc2ccccc2Br)cc1 4044026 VOLXRAMBHVAZNZ-IFMALSPDSA-N 484.419 4.985 0 1 JJAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21 15954424 UIDYWNZFXXTIGB-UFHPHHKVSA-N 483.543 4.591 0 1 JJAF biogenic CCC[C@@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28355913 AZPDSENEWXRPQS-DHIUTWEWSA-N 458.002 4.537 0 1 JJAF CCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1 36176306 LHBUCFUELOWNCW-UHFFFAOYSA-N 485.606 4.992 0 1 JJAF CN1CCN(c2ccc(-c3cnc4c(c3)[C@H](Oc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 49918351 MJFRZJXTJYZAKJ-HXUWFJFHSA-N 471.939 4.763 0 1 JJAF CCn1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O 68151243 FLPLVVYBPARPKW-MMTVBGGISA-N 475.589 4.890 0 1 JJAF CCCC[C@@H](CC)CNc1nc(N2CCN(c3ccccn3)CC2)nc2cc(OC)c(OC)cc12 82128461 AIRABKKQLYJCAS-HXUWFJFHSA-N 478.641 4.997 0 1 JJAF COc1cc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82187817 YDYPVYSPCDWCOO-KNQAVFIVSA-N 486.620 4.907 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(Cl)ccc2-c2ccn[nH]2)c(F)c1 95583484 WEKHWGDYPBYUGN-UHFFFAOYSA-N 450.904 4.919 0 1 JJAF O=C1C(c2ccc(C(F)(F)F)cc2)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1 95595757 NPKRQVSNAQOMKB-UHFFFAOYSA-N 471.262 4.629 0 1 JJAF OC[C@@H]1CC[C@@H]2O[C@H](CCc3ccc(-c4ccccc4)cc3)[C@@H](n3cc(C4CC4)nn3)C[C@@H]2O1 95793522 IRQDOSSCLFFGFL-ZZMHRXRUSA-N 459.590 4.694 0 1 JJAF CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)cc2)CC1 96169848 RKNVMCBHSBXGHY-UHFFFAOYSA-N 472.568 4.547 0 1 JJAF COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@H]1CN(C)C(C)(C)CO1 114824339 OAOAQAPAAXEKMZ-CYBMUJFWSA-N 478.927 4.802 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@@H](N)CC2CC2)NC(=O)[C@@H](C)c2ccccc2)cc1 144842588 ZIEIEBQYJDNZHT-OTOHDBPVSA-N 479.665 4.706 0 1 JJAF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F 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INBQPVLADKBUDU-AOYPEHQESA-N 466.461 4.668 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 587405976 ZMQMDWBXQCZWQY-GYOZKLANSA-N 453.623 4.656 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@H]1CCCc4ccccc41)[C@@H](C2)C3=O 587450664 FQIKYBFXVFRWER-NCIXCNSDSA-N 452.506 4.993 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)no1 587742964 MSOZJUGYYSXYMX-VERVWZFWSA-N 458.331 4.935 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587758698 DIGBVQDEZSAKIO-CNBXIYLPSA-N 457.384 4.710 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCC(=O)c3cc(C)ccc3OC)[nH]c2c1 587787319 NRVDGCXPHDMWNA-UHFFFAOYSA-N 479.558 4.505 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587794385 MIAKOWDTCUJXKN-JCQPUDPBSA-N 489.341 4.588 0 1 JJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587796278 STMVYJWQLLDQPJ-GTXQTCRKSA-N 450.348 4.932 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc3ccccc3c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811304 WMLWYDKEKJBWBF-LFPIHBKWSA-N 470.338 4.917 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1 587951727 YYYIBAYDVDRIGB-UHFFFAOYSA-N 467.591 4.858 0 1 JJAF Cc1ccncc1[C@@]1(c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962647863 YRGNSZBXUUJXDE-IRLDBZIGSA-N 462.855 4.833 0 1 JJAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)ccc1OC(=O)c1cccs1 962697178 LPSPGXBZEWNLEC-JXFKEZNVSA-N 495.450 4.822 0 1 JJAF CCc1ccc([C@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)o1 962928363 YANHEXGZIIIKFK-LBNVMWSVSA-N 470.525 4.813 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(Br)cc2)NCCc2c1sc(C)c2C 963016226 XTNJHJINDFPLTQ-OAQYLSRUSA-N 461.381 4.730 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c[nH]nc1-c1cccc(Cl)c1 963152056 SYFVZDXEOAJTLO-DOTOQJQBSA-N 460.943 4.522 0 1 JJAF Cc1c(O)ccc2c1[C@](c1cccc(CN3CCC3)c1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963487181 CCABKWZGIVJVPN-HOFKKMOUSA-N 496.529 4.816 0 1 JJAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2Cl)C4)c1 1772618583 NGQRQSJSKNWPPE-GOSISDBHSA-N 466.006 4.815 0 1 JJAF COc1ccc(-c2noc([C@@H](Cc3ccc(-n4ncc(C(=O)O)c4N)cc3)c3ccc(F)cc3)n2)cc1 1772636376 GVEJVGGXASEWSH-QFIPXVFZSA-N 499.502 4.725 0 1 JJAF CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 1857641256 NGIMOASJKTUVOD-XBDFBJNCSA-N 494.757 4.666 0 1 JJAF C[C@@H](N=c1[nH]c(=Nc2ccc(F)c(Cl)c2)[nH]c2c(C3=CCN(C)CC3)cccc12)C1CC1 1857652227 TWZWTEWFVPZONU-OAHLLOKOSA-N 451.977 4.939 0 1 JJAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(CN4CCOCC4)cc3)nc3ccsc23)c1 1911577206 MATMLMQAUYFNDU-UHFFFAOYSA-N 486.601 4.557 0 1 JJAF Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccn1)Cc1ccccn1 2356843103 NBYNPKUZSUQPFN-WIRXVTQYSA-N 478.644 4.757 0 1 JJAF CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO 13634867 PQVBFQQUYPXTMG-XXAUWVGASA-N 462.546 4.689 0 3 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)c1OC 768824 CVIZLVPBLGTZAF-RDGATRHJSA-N 464.949 4.808 0 1 JJAF C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1 3971974 FCTCJAGJUHHZDO-UHFFFAOYSA-N 484.556 4.617 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4055486 KTKUWWPJVMOJDY-ILBGXUMGSA-N 467.997 4.684 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c(OC)c1 4080671 NZUURZGVNVKSGX-CCXQXCJASA-N 491.563 4.878 0 1 JJAF O=C(Nc1ccc(C[C@@H](Nc2ccc(Cl)cn2)C(=O)O)cc1)c1c(Cl)cncc1Cl 13442609 OUCNNZKUFMFQQM-MRXNPFEDSA-N 465.724 4.797 0 1 JJAF Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 28370531 VYLOHRFMNHSVKC-UHFFFAOYSA-N 460.500 4.577 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1ccccc1)C1CCC(F)(F)CC1 28818639 ICHRXXYYJYXFNM-VWLOTQADSA-N 469.576 4.731 0 1 JJAF COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc3ccccc23)c1 36476086 FWERGSRDIOZVGI-NTUVXCKYSA-N 468.619 4.797 0 1 JJAF CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Oc5ccccc5)s4)n[nH]c2-3)CC1 40764274 KFTMVTIGPSUBNA-UHFFFAOYSA-N 499.640 4.745 0 1 JJAF CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)CC1 40933387 AKOMTXXTGOMZDI-UHFFFAOYSA-N 473.573 4.712 0 1 JJAF O=C(CN(CCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccncc1)C1CCCCC1 43072738 YLBSLARHUPJZLA-UHFFFAOYSA-N 450.970 4.987 0 1 JJAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C 68200608 IRVBXJQSVGDYQB-DHZHZOJOSA-N 452.576 4.890 0 1 JJAF CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(S(C)(=O)=O)cc1)c1ccccc1 72181680 LQZWVDAUABGSCQ-HSZRJFAPSA-N 461.587 4.678 0 1 JJAF O=C(OCCc1ccccn1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081637 NUXHZYVDZFYOMR-JOCHJYFZSA-N 455.514 4.528 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95688793 UBWMIYXJQVYFAA-DYLHXGEVSA-N 499.627 4.571 0 1 JJAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95875380 LNFZVBUKGLSPHE-BMHLUMDVSA-N 459.634 4.734 0 1 JJAF 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C[C@H](Nc1nc(CF)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(Cl)cc2)s1 217348991 RAIMVJDXPWQXGV-HWWQOWPSSA-N 477.949 4.602 0 1 JJAF Cc1cc(-c2cnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)C(F)F)n3)nc2)ccc1F 221908131 WWYFVFJZLKWRGV-HBUWYVDXSA-N 472.471 4.781 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1CC(C)=CCC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@@H](C)[C@H](C)OC(C)=O)[C@H]1C(C)C 253806603 NAAYGGKVCGAQLJ-KTBUAJBWSA-N 478.626 4.924 0 1 JJAF CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2[C@@H](O)C[C@H](C)CN32)C1 255198741 BGEMDFWGRZNPCG-VEAAAARNSA-N 456.715 4.850 0 1 JJAF CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2)N(CC2CN(C(=O)C3CC3)C2)C1=O 473082510 JBJNFIPNVKPXEA-UHFFFAOYSA-N 469.560 4.882 0 1 JJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cnc(C(F)(F)F)[nH]c-4n3)c(=O)oc2c1C 586917815 JZZSMYORVFRERV-UHFFFAOYSA-N 458.440 4.982 0 1 JJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(SC(F)(F)F)cc2[nH]1 586964413 COZTVEZQZGHPKK-UHFFFAOYSA-N 453.519 4.632 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(Br)c(F)cc2[nH]1)c1ccc(F)cc1 587169980 LZEQZAXFGJONHP-IBGZPJMESA-N 478.318 4.672 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(/C=C\c3cccc(I)c3)nc1-2 587183298 CBUBIOKFIBJFNQ-PLNGDYQASA-N 450.589 4.752 0 1 JJAF O=C(c1ccc2nc(Cl)c(Cl)nc2c1)c1c(CO)oc2cc(Br)cnc12 587276233 KJDAMORUPIHTSY-UHFFFAOYSA-N 453.079 4.564 0 1 JJAF Cc1cc2c(cc1Br)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587324561 RJVYWZMQQZCVLI-REWPJTCUSA-N 468.278 4.809 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4ccco4)on3)c(=O)c3ccccc23)cc1OCC 587668973 JJFBNCRORDPURB-UHFFFAOYSA-N 471.469 4.797 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OC)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810874 YGFGYNJBWYKPOH-FPTDNZKUSA-N 450.348 4.636 0 1 JJAF COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nncn1C 587849056 ZBBGPNHYHMNKHH-DMZKTXOQSA-N 491.430 4.815 0 1 JJAF O=C(NN1C(c2ccccc2)=C(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12)c1ccccc1O 653918475 FIYPIAMZNXXBCF-LJAQVGFWSA-N 475.504 4.700 0 1 JJAF 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475.911 4.871 0 1 JJAF c1ccc(CCCNc2ncnc3cc(OCC4CCN(CCN=c5cc[nH]cc5)CC4)ccc23)cc1 1772620578 SBQJKGDGGUTHTG-UHFFFAOYSA-N 496.659 4.694 0 1 JJAF O=c1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2ncn1-c1ccc(N2CCOCC2)cc1 1857628499 DGWXFRXOBAXBFJ-UHFFFAOYSA-N 467.447 4.788 0 1 JJAF COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1 1911578206 AAXAPRBXIXPQIC-UHFFFAOYSA-N 451.592 4.865 0 1 JJAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccccc1 72135712 SNRIACFLWXDPPE-HSZRJFAPSA-N 465.638 4.551 0 3 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2)cc(OC)c1 772303 HKKNOTBPJBQEOQ-ILBGXUMGSA-N 464.949 4.808 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCc1ccccc1F 772779 PTPPCLZIBDPSFJ-LADGPHEKSA-N 452.913 4.938 0 1 JJAF O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 12078036 HQIYZGBFZOVANA-XUZZJYLKSA-N 496.615 4.947 0 1 JJAF O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)CCO2 13493120 ZPFOXJASRZLHNP-MHZLTWQESA-N 475.504 4.863 0 1 JJAF 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C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cccc(F)c3)c(Cl)c2)n1 72316168 CKQCOTRLYJGUDA-UHFFFAOYSA-N 480.887 4.844 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC 82213470 HBIJUTHUWCGEOZ-GMAHTHKFSA-N 483.678 4.817 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)o2)C1 95585521 QTJGHEXFASXRRR-HXUWFJFHSA-N 478.526 4.551 0 1 JJAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)c1 95877028 CREOWEDUZDMJSE-HZFUHODCSA-N 474.576 4.566 0 1 JJAF COCc1cc(OC)c(-c2csc3c(N(CC4=CCOCC4)CC4CC4)c(OC)nn23)c(OC)c1 96172625 RXCOTSDFFSLRCM-UHFFFAOYSA-N 499.633 4.798 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CCC2)CC[C@@]341 101170353 HFPMSLYRJZWXDH-UUZMWOETSA-N 457.614 4.859 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(O[C@H](C)CN4CCCCC4)c3)oc2c1 139384198 JRPQVTLHGNRQSE-RTBURBONSA-N 460.578 4.998 0 1 JJAF CCOc1cc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)cc(C(F)(F)F)c1 149404613 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456.593 4.604 0 1 JJAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)c(F)cc4[nH]2)cn3C2CC2)C1 587172934 NVJWZIQHBBTNIT-ZDUSSCGKSA-N 467.495 4.615 0 1 JJAF CCOC(=O)CNc1ccc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)cc1 587227753 VWNGXOTUXAUWKR-UHFFFAOYSA-N 458.234 4.866 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2 587547693 MAUIFXVEATTZMO-OFNKIYASSA-N 469.415 4.542 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CC(F)(F)F)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550671 VXHJFSFAPDPASW-AZOIQLNYSA-N 453.413 4.568 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581247 VCBAQFDOJGLUAZ-ZEQKJWHPSA-N 468.465 4.751 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(O)ccc2I)N1 587737751 HDYFESXBRGVUHJ-ZKANADHPSA-N 462.100 4.522 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](COC(=O)c2ccc(N)cc2)(c2ccccc2)N1 587746322 MMALFNIGCKSDOS-MYYSRTQBSA-N 469.354 4.805 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)n1 587763062 HQLIRTVALUMQEJ-YEJXKQKISA-N 458.331 4.647 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587826050 JNISYBTVGINQLE-OIRASMEMSA-N 466.306 4.657 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587829767 YABUKBQWGJWOHB-ICSGCJEQSA-N 454.380 4.522 0 1 JJAF COc1cc(Cl)c([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 962621368 JGRXHEPWLMPCCV-UGKGYDQZSA-N 489.952 4.896 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)([C@H]1CC1(Cl)Cl)N2C(=O)OC(C)(C)C 962708968 JNNYJQRMUFSRJA-IPHXSNPTSA-N 458.357 4.886 0 1 JJAF CSC1=N[C@@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1[C@@]21NCCc2c(C(=O)O)cccc21 963126575 VYXRYOZPLNYRPF-RBJSKKJNSA-N 467.594 4.871 0 1 JJAF CN1CCc2cn(C)nc2[C@@H]1[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O 963954076 GNNXJXJOSCCRKO-RCWPPCNNSA-N 453.671 4.538 0 1 JJAF Sc1nnc(Cn2c(-c3ccc(Cl)cc3)nc3ccccc32)n1CCN1CCCCC1 1857574657 QPNJPTKXIGNIEY-UHFFFAOYSA-N 453.015 4.771 0 1 JJAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6n[nH]cc56)c(Cl)cc34)OCC[C@H]2C1 1857590845 SAJURXLPLIIFPC-INIZCTEOSA-N 473.964 4.726 0 1 JJAF O=C(Nc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CC1 1857631650 RTDGCYVVERQPLM-VWLOTQADSA-N 470.548 4.888 0 1 JJAF CN(C)CCCCN(C(=O)O)c1ccc(N2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@@H]3C2=O)cc1 1857766670 YFMZXAPDNIKKSK-RPWUZVMVSA-N 476.552 4.761 0 1 JJAF CC(=O)OCC[C@]1(COC(C)=O)CC[C@]2(O1)[C@H](C)CC[C@@H]1[C@]3(C)COC(C)(C)O[C@@H]3CC[C@]12C 2356478886 WUYMLFYWBTYOAI-AZHCNQPFSA-N 480.642 4.795 0 1 JJAF O=C(NCCc1c[nH]c2ccccc12)OCCCCOC(=O)NCCc1c[nH]c2ccccc12 12726656 BMHXXWZSCSVBRU-UHFFFAOYSA-N 462.550 4.667 0 3 JJAF CCOc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1 4793910 DTPOCPDLEAKJNJ-KAYWLYCHSA-N 467.569 4.804 0 1 JJAF O=C(CNCc1ccc(Oc2ccccc2)cc1)Nc1ccc2ncn(CCN3CCCC3)c2c1 28112378 JLTVENUSZABYCQ-UHFFFAOYSA-N 469.589 4.653 0 1 JJAF CCCN(CCCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 28763061 JYCRWHDGIJVTAM-JOCHJYFZSA-N 470.654 4.981 0 1 JJAF COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1 29571535 PTQHMJVVVHYTAT-FCHUYYIVSA-N 453.535 4.542 0 1 JJAF CC(=O)c1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1 40401136 RYPZLFZFYMAFNB-UHFFFAOYSA-N 450.546 4.728 0 1 JJAF CCCCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2OCC)n1 82088019 BBZIABVNRIUYRE-QFIPXVFZSA-N 496.629 4.910 0 1 JJAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCc3c(F)cccc3F)c2cc1OC 82129530 UNSLAZMRZLUSLK-QFIPXVFZSA-N 480.515 4.707 0 1 JJAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCC3CCCCC3)C2)C1=O 82154384 OHZRRHQRTPHHES-IFMALSPDSA-N 454.611 4.815 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82189245 NVLNLYUNEQHVIO-QFIPXVFZSA-N 476.625 4.899 0 1 JJAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(I)c1C 95554923 GZNQWILOGYZACV-UHFFFAOYSA-N 482.406 4.650 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(Cl)cc1)CC31CN(Cc2nccs2)C1 95868520 HGEHURRRKWYTBA-QFIPXVFZSA-N 495.048 4.589 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2Cc1ccccc1 100791941 SPTMOFIPJMIUBM-WOZUAGRISA-N 461.343 4.601 0 1 JJAF O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1 114599501 QPXZVVCTRSBLHN-UHFFFAOYSA-N 461.990 4.808 0 1 JJAF CC[C@@H](NC(=O)c1c(Cl)c(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1 146078871 GSJQWJQEBNUIRR-DZGCQCFKSA-N 498.933 4.591 0 1 JJAF CC(=O)NCc1ccc(-c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)cc1 148828594 LMZKHECSLMUHNM-UHFFFAOYSA-N 464.631 4.978 0 1 JJAF CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc21 198985035 FXJYGGNAOIGUCL-UHFFFAOYSA-N 484.608 4.718 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5cc6ccccc6n5C)C4)cc23)ccn1 199806607 MRHQLDARSWYHDJ-HSZRJFAPSA-N 478.600 4.819 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CC[C@@H](O)C(C)(C)OC)c3O)O2)ccc1O 205489721 IPSAJBVTBHIOPK-CPWDRJKOSA-N 486.561 4.573 0 1 JJAF CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 208643607 RIHPGEQRXLDFCB-FBLLAGFSSA-N 493.357 4.969 0 1 JJAF C=CC(=O)Nc1ccc(Nc2nc(N[C@H]3CC[C@H](N(C)C)CC3)nc3c2ncn3C(C)C)cc1 254019873 ZNEUWHNFICEVDH-MXVIHJGJSA-N 462.602 4.560 0 1 JJAF C=CC(C)(C)c1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O 257447712 IQYGGNGWJAGSBX-MVHLTPQASA-N 464.558 4.924 0 1 JJAF CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O 299838950 WPTKQGSGSKGHDM-UHFFFAOYSA-N 490.604 4.639 0 1 JJAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C/C(=O)O)n2CC2CC2)ccn1 299866864 PPJNVHSJLHVKBI-PKNBQFBNSA-N 452.511 4.810 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299879048 KEGGVZXZRJZWEP-ZSQFBXSQSA-N 452.595 4.819 0 1 JJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(F)c(Nc4ccccc4)c(C(=O)OC)cc3[nH]2)cc1 586938094 ISHRAETVMMNTOD-HNNXBMFYSA-N 496.564 4.976 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c(C)c1C 586950680 KMBCDQJIFMPVTG-UHFFFAOYSA-N 462.575 4.672 0 1 JJAF COC(=O)c1ccnc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12 586965258 HJOGWLDYRFQVDC-UHFFFAOYSA-N 480.937 4.590 0 1 JJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)s1 587014652 OFNSLIDUORSILB-AWEZNQCLSA-N 472.592 4.902 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Cl)cc(Br)c4[nH]3)cc12 587038908 UWLDZAJEASHWMJ-QMMMGPOBSA-N 452.765 4.726 0 1 JJAF COC(=O)C[C@@]1(Cc2cc(F)c(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335268 QLXWPQUJKOBIAD-UKILVPOCSA-N 474.406 4.852 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(COc4ccc(C=O)cc4OC)c1)[C@@H](C2)C3=O 587444751 UHWZYJRSSCYRTI-DCFHFQCYSA-N 460.482 4.593 0 1 JJAF CCOC(=O)[C@]1(c2c(C)nn(-c3ccccc3)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579275 CZUNQKKKWNBNQW-UFHPHHKVSA-N 484.508 4.615 0 1 JJAF COc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587703164 FYLORRWLTIOZOQ-JEOXALJRSA-N 460.265 4.896 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587799510 ZRDSPCUSLIGBAS-MWTRTKDXSA-N 499.428 4.764 0 1 JJAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)N[C@H](C)Cc2cc(Br)c(F)cc21 587836872 YFKHQRPYGRUGST-ZQQNNKCXSA-N 462.359 4.585 0 1 JJAF Cc1ccccc1[C@]1(/C=C2/SCC(=O)N2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587856450 ICYJNMGSJGOPJJ-SMZQXQDLSA-N 461.400 4.721 0 1 JJAF CCn1c(SCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)nnc1-c1ccc(OC)cc1 587875232 IDTUSCFJZJTRCE-UHFFFAOYSA-N 451.483 4.514 0 1 JJAF O=C(O)Cc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 587962142 SJQPPZKJBFRWSZ-UHFFFAOYSA-N 489.475 4.600 0 1 JJAF Cc1ccnc([C@@]2(c3cccc(F)c3F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962671163 SBNVPRNCJQPIDB-SXOMAYOGSA-N 459.496 4.607 0 1 JJAF Cc1ccc([C@@]2(C[C@H](C(=O)O)c3cn(C)c4ccccc34)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962925407 MIAOLXXEYJEFFQ-VVFBEHOQSA-N 495.623 4.836 0 1 JJAF Cc1ccc([C@]2(COc3ccc(C=O)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C 962978569 RXAJKCJAEJXKEG-NVQXNPDNSA-N 485.914 4.969 0 1 JJAF COc1ccc([C@]2(C[C@@H](C)CC(=O)O)c3ccsc3CCN2Cc2cccnc2)c(OC)c1 962999440 RTVNNTIHZJKKER-HFJWLAOPSA-N 466.603 4.963 0 1 JJAF CC(C)c1ccccc1-c1ncc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C 1857541706 XLMXYGIHINKFHF-UHFFFAOYSA-N 477.992 4.512 0 1 JJAF CCN(CCN(C)C)C(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857751704 DWCPVLOAUZLVQO-JGEBFMCHSA-N 468.638 4.937 0 1 JJAF CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C/C(=O)O)cc4F)cs3)CC2)nc1 1857755972 ZXNZOTVDFUBBBS-GQCTYLIASA-N 468.554 4.695 0 1 JJAF CO[C@@H]1C=C2C=CCC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3[C@@H](C)[C@H]3CC(C)=C(CO)C(=O)O3)[C@H]12 2356408575 JOGIQJMBLQWDHC-NSNWOUSASA-N 468.634 4.796 0 1 JJAF COc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC 8829376 YNIKPDZSPJTLJV-ZEQKJWHPSA-N 482.621 4.537 0 3 JJAF Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc(=O)n1Cc1ccc(-c2ccccc2)cc1 61897100 BZOWMKGIKUBFSO-UHFFFAOYSA-N 458.539 4.592 0 3 JJAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 61902587 QEYZPMHQHVZZND-OAQYLSRUSA-N 466.925 4.906 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCc1ccc(F)cc1 773162 RSNCIUVZJGYKBJ-BDYUSTAISA-N 492.547 4.692 0 1 JJAF COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)N[C@H]1CCCC[C@@H]1O 774988 MJGKJLDSSKBLLR-ROUUACIJSA-N 489.341 4.952 0 1 JJAF CCN(CC)[C@H](C)/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964870 VTQLLWQJNSFYDS-KGUUONHRSA-N 456.608 4.808 0 1 JJAF COc1ccc(CN2CC(=O)N3[C@@H](c4cccc(Cl)c4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 16032523 VRJUAYBSGWVWPV-SQHAQQRYSA-N 485.971 4.715 0 1 JJAF biogenic CCOc1ccccc1N(CC)C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 27554633 PQXIXGWYUSOJLV-HXUWFJFHSA-N 459.030 4.797 0 1 JJAF COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(OC)ccc23)cc1 40393680 ZVMIOQZOGQWDEA-INIZCTEOSA-N 492.503 4.632 0 1 JJAF CO[C@]1(O)C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 40937351 MGKMRLCEVNKWSE-FTJBHMTQSA-N 476.916 4.602 0 1 JJAF O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@@H]1CCN(Cc2ccc(O)cc2Cl)C1 45195298 FWDPSXUMMUIJCE-OAQYLSRUSA-N 477.004 4.670 0 1 JJAF O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N([C@@H]1CCCc3ccccc31)C2=O 49036539 SMHZJQQYYVUSJR-JOCHJYFZSA-N 474.900 4.964 0 1 JJAF O=C(NCC1CC1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 49046110 RDFNICKXAOCDAD-UHFFFAOYSA-N 469.006 4.871 0 1 JJAF COc1ccc(OC)c(Cc2cc3c(N(C)c4cccc(Br)c4)nc(N)nc3n2C)c1 64744262 ZNNXYQNZMIDNCI-UHFFFAOYSA-N 482.382 4.689 0 1 JJAF CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OCCc3ccccc3)cc2)c1)C(=O)O 71333364 GFYXAMCIIBYSOS-JOCHJYFZSA-N 461.558 4.900 0 1 JJAF O=C1NC(=S)N=C(O)/C1=C\c1cn(C(=O)c2cccc3ccccc23)c2ccc(Cl)cc12 80500541 ZOOFLYZFQPANJL-UHFFFAOYSA-N 459.914 4.891 0 1 JJAF COc1ccc(C(=O)Nc2ccc(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 95604794 WKSCRKUUGNMFTF-UHFFFAOYSA-N 494.598 4.817 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1 95665752 PWIJFPSUOJRBBT-VWLOTQADSA-N 491.607 4.525 0 1 JJAF Cc1ccc(N2C(=O)[C@H]3C(c4cn(-c5ccccc5)nc4-c4ccc(Cl)cc4)=NO[C@H]3C2=O)cc1 101816096 NTCROGDDSJRSGV-WIOPSUGQSA-N 482.927 4.794 0 1 JJAF CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1 141378513 MGHYDDQROZFWPN-UHFFFAOYSA-N 463.582 4.614 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@@H]3C[C@H]4C[C@@H]3[C@@H]3[C@@H](C(=O)O)[C@@H]34)c2)cc1F 169354159 OMEWJWUGGRDZKF-ITSFBJMQSA-N 481.608 4.555 0 1 JJAF CCOC(=O)/C=C1\[C@@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169364037 JMSYYBRCYQJNNU-PVKAQJITSA-N 497.599 4.765 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 169695608 WUTNHXSNUCPUJD-XZOQPEGZSA-N 492.597 4.642 0 1 JJAF COCCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696303 IQZOFKOKBNLZHH-DNQXCXABSA-N 490.556 4.564 0 1 JJAF COc1cc(N=[N+]=[N-])c(I)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C 209738062 GIHUCRRFPFTSSY-GUYCJALGSA-N 491.333 4.634 0 1 JJAF C[C@@H]1C[C@H]2O[C@@H]2[C@@H](Sc2ccccc2)C=CCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 253651291 PQGKRSQRVDSDRQ-IIQLWVGQSA-N 474.962 4.686 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2cccc(Cl)c2)CC1 299870570 WLECTSFFDYHRGT-UHFFFAOYSA-N 454.014 4.751 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(CCS(=O)(=O)c4ccc5c(c4)CCC5)[nH]c3c2)cc1 586922855 TYXYTZKOGGQLFY-UHFFFAOYSA-N 476.554 4.647 0 1 JJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 586934970 DXRARCVVRQUYAQ-JTQLQIEISA-N 487.217 4.832 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)cccc12 586941669 MEJPXJOYPDSTNS-UHFFFAOYSA-N 498.914 4.813 0 1 JJAF CCCOc1cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2cc1Br 586956035 RIHMMEVCYKJPTB-UHFFFAOYSA-N 484.803 4.829 0 1 JJAF CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956290 DGLORAHGRCCSEC-UHFFFAOYSA-N 495.988 4.740 0 1 JJAF O=C(N[C@@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1)OCc1ccccc1 586988097 YPQFNNUAXQGSMD-QGZVFWFLSA-N 450.494 4.936 0 1 JJAF CC1=C(c2ccc3nc(-c4cc(Br)cnc4NCc4ccccc4)[nH]c3c2)NNC(=O)C1 587000708 PQDMALPSNMJJRE-UHFFFAOYSA-N 489.377 4.755 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccnc(Cl)c5[nH]4)c3n2)cnn1C 587129895 NQGDUFOTSTZYMC-UHFFFAOYSA-N 468.899 4.928 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1nc(N(C)C)n(-c4ccc(Br)cc4)c1Cl)[C@@H](C2)C3=O 587417542 LSVNPQGRANABKX-MGPUTAFESA-N 488.769 4.852 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]1CC(C)C)[C@@H](C2)C3=O 587438953 RZLXMVSLSWFSDK-PLAOLYDUSA-N 477.601 4.864 0 1 JJAF COc1cc(O)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C)cc(O)c1C2=O 587521476 CDZXVEUMGBCNFW-MUUNZHRXSA-N 456.494 4.747 0 1 JJAF C[C@@]1(c2ccc(I)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569061 KBEAZQLFWWGLGG-RXVVDRJESA-N 458.251 4.874 0 1 JJAF COc1ccc(OCCn2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575167 DADJHWHKASQIIK-IGKIAQTJSA-N 457.482 4.984 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cccc(O)c1C2=O 587609224 NRYHPNILQJSGQB-UFHPHHKVSA-N 466.445 4.562 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)C3CCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610256 XDRLEPQIVQIOBP-ZEQKJWHPSA-N 464.539 4.986 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccccc1)C(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616886 NLRHTSYSCNXOQC-VQFWCGETSA-N 480.472 4.961 0 1 JJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587744626 HVYISXZCKSAIQH-OZAJXLCCSA-N 451.339 4.849 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](COC(=O)c2ccc(N)cc2)(c2ccccc2)N1 587746321 MMALFNIGCKSDOS-IZHWHUGBSA-N 469.354 4.805 0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1C(N)=O 587749725 QGDKCAKNPRHRCW-SHACYNPGSA-N 499.380 4.898 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 587770795 RCLUKTNVORLUKA-IZHWHUGBSA-N 451.339 4.913 0 1 JJAF CN(c1ccc(-c2csc(-c3ccccc3NC(=O)c3ccco3)n2)cc1)S(C)(=O)=O 587924018 ZCPRNYIRQMWXRM-UHFFFAOYSA-N 453.545 4.718 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(OCCOC)cc2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962636920 OAHJIKCLJFQQBB-WTYVLRPYSA-N 485.621 4.582 0 1 JJAF CCOc1ccccc1[C@@]1(CCCCC2OCC(C)(C)CO2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963487029 AXQSNFMTTNHDNJ-PZGXJGMVSA-N 497.632 4.901 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(F)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905651 ZCTFJTASEPFCKT-FQRUVTKNSA-N 471.525 4.577 0 1 JJAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772585304 TZAAHFAAEVJUJO-QHCPKHFHSA-N 479.540 4.971 0 1 JJAF C[C@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1 1857542907 UXKFZYJFJJRDRO-AQPJMAJASA-N 466.575 4.626 0 1 JJAF Cc1ccc(S(=O)(=O)N2[C@H](c3ccc4c(c3)OCO4)CC=C(C(=O)O)[C@@H]2c2cccc(F)c2)cc1 1857578721 GTRHLHATLKFSSJ-DHLKQENFSA-N 495.528 4.751 0 1 JJAF O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1ccc(C(F)(F)F)cc1)N1Cc2cccnc2C1 1857585731 UEWRPRLILZWBID-UHFFFAOYSA-N 495.461 4.656 0 1 JJAF Oc1ccc([C@@H]2[C@H]3c4cc(O)cc(O)c4[C@@H](c4ccc(O)cc4O)[C@H]2c2cc(O)cc(O)c23)cc1 2356389747 GNSJZCNHHBQAHE-MUUFRUSVSA-N 470.477 4.784 0 1 JJAF CC=CC=CC(=O)N1CC[C@]23[C@@H]4C=CC=C[C@@H]4N[C@@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C=C(C)C)[C@H]13 2356801700 RQROCZPGHZMMQO-OSLTYAGZSA-N 494.683 4.818 0 1 JJAF CCCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2136039 FVCZMFZWAKEPHP-UQBPGWFLSA-N 480.406 4.762 0 1 JJAF biogenic CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4205643 WXAXDLTUEYMRFU-PZJWPPBQSA-N 496.808 4.791 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCN1CCCC1 4296624 QUFUOFZJTIUJTH-ISKFKSNPSA-N 473.976 4.572 0 1 JJAF Cc1ccc(-c2cn3nc(N4CCC(C(=O)NCCc5c[nH]c6ccccc56)CC4)sc3n2)cc1 9117309 NBEKGEMIDXIGOO-UHFFFAOYSA-N 484.629 4.823 0 1 JJAF COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)[C@@](O)(c3ccc(Cl)cc3)C2)cc1 17198275 RWMSKHGRJXBBCW-DEOSSOPVSA-N 471.340 4.863 0 1 JJAF COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)cc1 25225171 KMHZFQJHPVYRKE-MJGOQNOKSA-N 492.622 4.547 0 1 JJAF biogenic CN1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 45321509 IYUHHBVNABVMMR-LEWJYISDSA-N 481.999 4.720 0 1 JJAF CC(C)(C)OC(=O)CCN1C(=O)CS[C@H]1c1cnccc1-c1ccc(Br)cc1 45337122 OTTPOVGIMTUOJV-FQEVSTJZSA-N 463.397 4.817 0 1 JJAF Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1 66128877 PSNVTEQUIAAEDR-UHFFFAOYSA-N 493.673 4.504 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(-c4ccccc4)n3)cc12)C(=O)O 82158196 KEMDGKYEBOPVCD-QFIPXVFZSA-N 491.525 4.691 0 1 JJAF O=C(N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1cnon1 84670450 DCBLGKIQORLRGE-MRXNPFEDSA-N 470.316 4.873 0 1 JJAF Cc1cnc(Nc2cccc(C(F)(F)F)c2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87612971 XISIFDSTSLCAFH-OAQYLSRUSA-N 481.478 4.583 0 1 JJAF Cc1cnc(Nc2cccc(C)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(F)c2)c1 87613003 ZPARWKLHEYCYCR-HSZRJFAPSA-N 459.525 4.743 0 1 JJAF COc1ccc(NC(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5cccc(F)c5)cc4[C@@H]32)cc1 95877575 LKUAXVOYSVABNS-DNRSQYFGSA-N 461.537 4.907 0 1 JJAF O=c1c2ccccc2nc(SCc2nnc(S)n2-c2ccccc2)n1CCc1ccccc1 98085148 NGJSJGQRIZSAIQ-UHFFFAOYSA-N 471.611 4.801 0 1 JJAF C[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 137591331 DDUGSCXKUOFBQJ-PSVOSUAYSA-N 450.704 4.915 0 1 JJAF COc1ccc([C@@H]2CN(c3nccnc3Oc3ccc(Nc4ccccn4)cc3)CCO2)cc1 139097090 AASLCDOOIGQBAC-QHCPKHFHSA-N 455.518 4.994 0 1 JJAF CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)[C@@H]1c1ccccc1Cl 141937484 PXPCFJPTVIKQQG-SFHVURJKSA-N 453.753 4.721 0 1 JJAF C[C@@]1(c2cccc(NC(=O)c3ccc(OCc4ccc(F)cc4)cn3)c2)CCSC(N)=N1 146065790 PMYUGICRSHUJGW-DEOSSOPVSA-N 450.539 4.719 0 1 JJAF O=C(Nc1ccccc1I)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1 165425792 PVJRJMCZEKCYHR-KOMQPUFPSA-N 454.283 4.942 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O)[C@@H]1C[C@@H]1C 169358827 UAWXUTQLQAYKSX-BFZBYSAWSA-N 460.699 4.979 0 1 JJAF CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)ncn1 201314933 YACVCKOZIBUZTD-UHFFFAOYSA-N 472.427 4.605 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCCN2CCCC2)c(-c2cncnc2)c1 205918682 WPSWNDSKLXFMIS-UHFFFAOYSA-N 472.467 4.769 0 1 JJAF O=S(=O)(NCCCN1c2ccccc2CCc2cccnc21)c1ccc(OC(F)(F)F)cc1 221246451 JQISPCGSSZQKGJ-UHFFFAOYSA-N 477.508 4.586 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 299882424 PSFIYYRCPKUSEH-HWXBPFMRSA-N 486.653 4.531 0 1 JJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 586922743 RYLLZGBUEZKZHM-UHFFFAOYSA-N 453.495 4.693 0 1 JJAF O=C(O)[C@H]1[C@H](c2nc3c(Cl)ncnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011552 SKXJEZCKSACVPM-KCLXAAQKSA-N 497.380 4.636 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(N)c(N)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056241 ODZOCHDMDNDRIB-LJQANCHMSA-N 458.349 4.599 0 1 JJAF O=c1c(-c2nc3nc(Cl)ncc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110634 DRPNQFRVYQCFCJ-UHFFFAOYSA-N 473.764 4.921 0 1 JJAF CC(C)Oc1cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2cc1Br 587162889 FYHPCLJMUKWALA-UHFFFAOYSA-N 459.319 4.530 0 1 JJAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334112 XIBSGWFHZFMYKG-JTHBVZDNSA-N 475.394 4.763 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369649 MTLRCKJEAVYZLN-AOYPEHQESA-N 481.545 4.590 0 1 JJAF CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C(F)(F)F)c1 587544518 FESDRTYZXLXQKI-GHTZIAJQSA-N 464.417 4.517 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c(Br)[nH]1 587548399 UHBRPOABDAYVHE-PBHICJAKSA-N 465.097 4.948 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587775462 SREVGHIOIJAANO-VOIUYBSRSA-N 473.386 4.835 0 1 JJAF COCOc1cccc([C@@]2(c3ccncc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587779171 QNCVCICFILLJJA-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587789939 BBMNXMNKOFEJJK-YBTHPKLGSA-N 475.314 4.785 0 1 JJAF COC(=O)c1ccccc1[C@@]1(c2ccc(O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587811990 YGPDCCGGUGEIGO-JBEBIEQOSA-N 470.338 4.907 0 1 JJAF COC(=O)CCCCCCC1=C[C@@H](O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587823826 WMFHGRDCZFIZLE-ORHBMQHOSA-N 454.380 4.522 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](c1ncccc1C)(C(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962639500 VBIIFJACTCZZEU-LVXARBLLSA-N 452.551 4.739 0 1 JJAF COc1ccc2[nH]c3c(c2c1)C[C@@]1(CC3)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963177092 HYXGYVHEHKXMCS-IFMALSPDSA-N 464.871 4.832 0 1 JJAF 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0 1 JJAF CCCCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O 1857605893 PBTVKTBCOYJGJF-XPWALMASSA-N 477.648 4.824 0 1 JJAF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc3ccccc23)NC(=O)N1CCCC(=O)O 13125846 NBMZNHLLTULRDJ-RUZDIDTESA-N 458.514 4.788 0 3 JJAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 768653 JFGLEJJWNSPGQD-LADGPHEKSA-N 452.913 4.938 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055164 OILWVGAAHUEYCU-PZJWPPBQSA-N 452.357 4.682 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080897 BINKQHNVIWFGFQ-NOZRDPDXSA-N 481.955 4.962 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 22940818 JRIOFYBJCTZIOW-AHKZPQOWSA-N 481.084 4.989 0 1 JJAF Cc1cccc(N2CCN(CC[C@@H]3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)n1 26402382 MYOHXLPXBUIRDU-XMMPIXPASA-N 468.601 4.999 0 1 JJAF Fc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1 26495840 TWYWSCBOVWTURP-UHFFFAOYSA-N 496.468 4.742 0 1 JJAF COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27735579 JBHGXSAXTIYUJY-LEWJYISDSA-N 483.417 4.675 0 1 JJAF O=C(/C=C/c1ccccc1C(F)(F)F)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28342940 BFYFERPOCKEHPQ-XVJNWHFHSA-N 497.757 4.913 0 1 JJAF O=C(NCc1cccnc1)Nc1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1 45386637 MUKSRTNWEITUID-UHFFFAOYSA-N 498.509 4.576 0 1 JJAF O=C(c1cccc(Cl)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1 45497119 ATABUFAIIIFSIQ-UHFFFAOYSA-N 473.404 4.578 0 1 JJAF COc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCc2ccccn2)cc1 82179441 UBUUYBOVXMFKNE-UHFFFAOYSA-N 468.536 4.933 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(Cc2ccc(F)cc2)CC1 95865966 MUQXDRHJIFCTKS-SANMLTNESA-N 477.624 4.619 0 1 JJAF C/C=C/c1cccc(-c2nc(C(=O)NCCC)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 95867457 AESLDUZSDOCEOD-OATHURIVSA-N 469.651 4.623 0 1 JJAF CC1CCN(C(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(F)cc2)CC1 100705744 WSPGZPFZRJJGNR-UHFFFAOYSA-N 450.539 4.721 0 1 JJAF CCOC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl 115722024 QTMWJQCPEOTFSB-UHFFFAOYSA-N 455.927 4.586 0 1 JJAF CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)CC1 139422080 SUKOBGQTMGSCNU-UHFFFAOYSA-N 454.530 4.718 0 1 JJAF COc1cc(CN2CCN([C@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)cc(OC)c1OC 169330042 HLAIQOGKMMZTMO-KAYWLYCHSA-N 497.035 4.958 0 1 JJAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)CC(F)(F)F)cc3)C2)ccn1 169709406 UKMDDOPFKSUKFW-JXFKEZNVSA-N 451.489 4.656 0 1 JJAF CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13 473136441 RLJQTVVIQLKSEW-YTXUYJHHSA-N 472.629 4.994 0 1 JJAF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5ccnc(O)c5[nH]4)c3)cc2)c1 586881039 STEOVXVSYLNGOL-UHFFFAOYSA-N 495.447 4.759 0 1 JJAF COC(=O)c1cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c(F)c1Nc1ccccc1 586920114 FBKSYWNUQXEOHW-UHFFFAOYSA-N 493.560 4.737 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 586928472 CLIIQLFEVKWDOQ-UHFFFAOYSA-N 484.519 4.807 0 1 JJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(C)c(Br)cnc4[nH]3)c2)cc1 586931521 WORAEIZRXVQCQF-UHFFFAOYSA-N 471.380 4.829 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(Br)ccnc3[nH]2)CC1 587092047 QUDAAZSJGHHPIS-UHFFFAOYSA-N 479.297 4.526 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1 587118738 OCFBZZRSJQHHOT-UHFFFAOYSA-N 491.495 4.513 0 1 JJAF CC(C)Oc1cc2nc(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)[nH]c2cc1Br 587233783 CVFHKQCDTXUWAD-UHFFFAOYSA-N 468.392 4.768 0 1 JJAF O=C1C[C@@H](c2ccc(Br)cc2OCC2OCCO2)Oc2c1ccc1c2CCCC1 587502334 KSHQCHJSZHACHB-NRFANRHFSA-N 459.336 4.786 0 1 JJAF COc1ccc([C@@]2(c3cccc(N)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587577497 KSGCSQNDDPJUFN-LEAFIULHSA-N 469.493 4.897 0 1 JJAF O=C(c1ccccc1I)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655408 GFVPEJFBPSBUEO-UHFFFAOYSA-N 488.231 4.635 0 1 JJAF COC(=O)[C@@]1(/C=C/c2cccc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587675798 BBTYWUOKDIKCCE-JWUJALBPSA-N 483.175 4.967 0 1 JJAF COc1cc(Br)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587681842 YBEXYTAHLKECIN-YYSFKGJASA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2c(Cl)ccc(F)c2Cl)N1 587718888 JYTJPPIFQVLHOV-IWEMQMMOSA-N 451.094 4.897 0 1 JJAF CCOC(=O)[C@]1(/C=C/Nc2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587741057 FWBCKAHNBSKMIV-RZPAJPLTSA-N 463.347 4.515 0 1 JJAF COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587937541 PBSPLVXIXPNBAY-FPTDNZKUSA-N 471.966 4.863 0 1 JJAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1ccncc1 653739010 KFMWSHDUFMIMRO-NQIIRXRSSA-N 488.583 4.589 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 963177513 NYMGBVRYVFLFLD-ZQYRFBGISA-N 464.915 4.695 0 1 JJAF Cc1nc2c(-c3nc[nH]n3)cc(-c3c(F)c[nH]c(=N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12 1911570901 UJKYDCHTPZHTEW-UHFFFAOYSA-N 490.424 4.698 0 1 JJAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CCc2nc3ccccc3s2)cc(OC)c1OC 1911573768 AFTDZOGTGOFYRJ-OWZKRDHZSA-N 495.645 4.680 0 1 JJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@](N)(CCO)C2 2356470891 HEGUIDVTXOPQAK-WYMDQGHQSA-N 477.693 4.739 0 1 JJAF CC(C)(O)[C@@H]1OC[C@@H]([C@@H]2CC[C@]34C[C@@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C[C@@H]1O 2356765000 HTVHBVFIBHNCDC-NJOFJTFTSA-N 488.709 4.502 0 1 JJAF Cc1csc([C@H](C)N(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)n1 12304507 BRTLNMWPMYIBGH-IBGZPJMESA-N 450.608 4.723 0 3 JJAF CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc21 169309849 QBMLPMWWISTVQZ-MGBGTMOVSA-N 472.488 4.782 0 3 JJAF COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)[C@@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861039 CYJGHRCSPZFAGJ-WNRWPCNTSA-N 499.972 4.867 0 1 JJAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/[C@H](C)n2oc(=O)[nH]c2=O)c1 13558132 YJTVOCPDLIPFMZ-UZYOAWRESA-N 487.434 4.965 0 1 JJAF CC[C@@]1(C[C@@](O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21 28824210 RDHOUXJDBGOXKP-LOSJGSFVSA-N 486.538 4.552 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)c(Cl)c2)C1=O 66112010 FAJQXZDDJBXFSQ-UGKGYDQZSA-N 456.373 4.958 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C)c1 72118717 NVVLHMVXBZDVIY-QHCPKHFHSA-N 474.630 4.757 0 1 JJAF CCN(CC)CCC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C 72318827 MNLZOHQUGUGYSO-ATVHPVEESA-N 459.388 4.557 0 1 JJAF CCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071502 QSQRTUNVIDAQHX-FQEVSTJZSA-N 453.633 4.758 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82187030 HLHMKKFNHIRCJU-QFIPXVFZSA-N 474.584 4.780 0 1 JJAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2CC(C)C)cc1 82191603 VBNKZIJJOWETFT-UHFFFAOYSA-N 483.572 4.667 0 1 JJAF CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(CCCC(C)C)[C@@H]1C(C)(C)CC[C@H]2O 85542447 CNBOKUGNSODLOG-RERRPQMQSA-N 464.643 4.562 0 1 JJAF biogenic,in-vitro COC1CCC2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1[C@@]21N=C(C)C(N)=N1 95576580 UMCUVZSSUIPNCL-HXJXPZHGSA-N 453.384 4.627 0 1 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4.514 0 1 JJAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c3ccccc23)cc1 1857577096 UWONTANRISTLBQ-MWTRTKDXSA-N 486.590 4.718 0 1 JJAF Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCOCC3)cc2)c2cc(C(C)C)sc2n1 1857629537 QYUAZFYQXCJXEM-UHFFFAOYSA-N 491.621 4.674 0 1 JJAF O=C1c2cccc(Cl)c2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857656189 IZQJTFHFKAKSCB-UHFFFAOYSA-N 453.995 4.753 0 1 JJAF CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 2356330285 HXIWIJLQILMUQA-LFUSFCIXSA-N 466.622 4.640 0 1 JJAF COC(=O)[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@@H](O)[C@H]32)C1(C)C 2356528070 OZLKVJCYFWCBOI-SZYPMVSISA-N 467.562 4.528 0 1 JJAF C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)CC[C@H]1O 2356571198 LDZRENBZALBYIS-IUZSSCFLSA-N 488.665 4.515 0 1 JJAF COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2 61959452 XEOKWIUYYPXDJD-XYNAZSQYSA-N 484.552 4.713 0 3 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccsc2)cc1 771053 ANWBJWPLDFSARH-ZCYQVOJMSA-N 464.587 4.996 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1OC 772786 IRGSSMOMSPFLRJ-ISKFKSNPSA-N 450.922 4.765 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCc2ccccc2N)cc1 4077921 WZNHRNIUVBGMJL-VWNXMTODSA-N 466.944 4.536 0 1 JJAF C[C@H](c1ccccc1)n1cnc2c1C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2 13446820 VEKCHCHITAALNX-IBVKSMDESA-N 465.553 4.662 0 1 JJAF Oc1ccc(CCc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2O)[C@@H]3c2cc(O)cc(O)c2)cc1 15262231 ILEDQUFAIVUAIX-IXCJQBJRSA-N 472.493 4.971 0 1 JJAF biogenic COC(=O)c1ccccc1OC(C)(C)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27755549 BLQRRTMBZPZHCY-MLBDVBHISA-N 469.534 4.567 0 1 JJAF Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1 28527515 MPSGQHXXALMTIC-UHFFFAOYSA-N 481.894 4.955 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2(C)C)cc1 29045632 SGFIKAGTGLWQMY-UHFFFAOYSA-N 455.546 4.687 0 1 JJAF CC[C@H](c1nc(=O)c2ccccc2[nH]1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H](C)C1 35985297 HZNBZJLLCDMXAE-JLTOFOAXSA-N 474.392 4.919 0 1 JJAF O=C(NCCN1CCc2cc(F)ccc21)[C@@H](CC1CCCCC1)Nc1nc2ccccc2o1 40951078 BKAMPSRSQOUJKP-JOCHJYFZSA-N 450.558 4.897 0 1 JJAF O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 45498078 BVXXXRLWEYNAGE-UHFFFAOYSA-N 476.518 4.789 0 1 JJAF CN(C)CCN[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66111540 NUQPORRFDWAOGN-OAQYLSRUSA-N 461.606 4.966 0 1 JJAF NC(=O)[C@H](NC1CCC(c2ccccc2)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 73167922 WPUAOKZCSJTXMC-NBLPYKBMSA-N 499.577 4.526 0 1 JJAF COc1cc(C=O)ccc1OCc1cn([C@@H]2C(=O)N(c3ccc(C)cc3)[C@H]2/C=C/c2ccccc2)nn1 73199375 DYOYQGUVQRNRQX-QKEYERTQSA-N 494.551 4.657 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OC[C@@H]4CCCN4C)C3)co2)cc1 82069591 KVHRDWPMCCHSIH-PKTZIBPZSA-N 497.636 4.790 0 1 JJAF CCN(CC)CC(=O)Nc1cc(Cl)ccc1-c1nc(NCCCN(C)C)c2ccccc2n1 95559797 IBOVXHVCPDQZJL-UHFFFAOYSA-N 469.033 4.594 0 1 JJAF CNC(=O)c1cc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1 96272358 VZOUKWZMPPMODY-UHFFFAOYSA-N 470.879 4.625 0 1 JJAF Cc1nn(-c2cc(NC(=O)Nc3ccc(Cl)cc3)c(F)cc2Br)c(=O)n1C(F)F 103210975 UMJWXXPSWLENCI-UHFFFAOYSA-N 490.667 4.937 0 1 JJAF CCOc1ccc2ccccc2c1C(=O)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116823049 AZHYPFHWRGQXEK-GOTSBHOMSA-N 464.569 4.904 0 1 JJAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(C2CC2)cc1 148429913 PXZFUEGJEGBOSD-NRFANRHFSA-N 470.541 4.777 0 1 JJAF CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@@H]1c1cc2ccc(OC)cc2nc1Cl)CCC3 169414402 FSILPJVBPCQGGQ-HXUWFJFHSA-N 465.937 4.724 0 1 JJAF CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 169689588 JNLRDLXILRYUQT-CRAHRCKQSA-N 472.629 4.757 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCN(C)C 169695235 LEKHGLGAPNTVNF-LOSJGSFVSA-N 490.625 4.854 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3S(C)(=O)=O)cc2)cs1 169696442 ORLNUMLQUNFTTB-GOTSBHOMSA-N 495.622 4.625 0 1 JJAF Cc1cc(CN2CCCCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 169711399 LCOPKCRDFKLQOX-UHFFFAOYSA-N 465.981 4.653 0 1 JJAF O=C(N[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 199804326 WIMAAAKGCHOAEE-HXUWFJFHSA-N 488.538 4.837 0 1 JJAF COc1ccc(Cl)cc1C(=O)Nc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1 205042312 BKNKURNUKVWDPJ-UHFFFAOYSA-N 459.974 4.654 0 1 JJAF CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3ccncc3)nc3cc(C)ccn23)c(C#Cc2ccccc2)n1 205497416 OHIDZTXWEGDQKU-NRFANRHFSA-N 486.579 4.713 0 1 JJAF Nc1ncnc(N2CCC(c3ncc(-c4cccc(C(F)(F)F)c4)[nH]3)CC2)c1Br 218706105 NNFMZOAUPAFRQG-UHFFFAOYSA-N 467.293 4.614 0 1 JJAF O=C1c2nnc(-c3ccc(F)cn3)n2C[C@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219212543 ORSWBCKZTNWIOZ-MRXNPFEDSA-N 465.838 4.586 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299873788 AIEHRMYAGLRJLZ-KFCKLQDQSA-N 466.666 4.758 0 1 JJAF CCOC(=O)[C@@H](C)Oc1c(-c2ccc(OC)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O 473094059 VQIWNLBZLDYOMX-OAHLLOKOSA-N 468.502 4.719 0 1 JJAF O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc(O)c3)c2)s1 473150844 MVDYLZHLVITUHN-UHFFFAOYSA-N 451.525 4.858 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)c(C)c1C 586951224 RCYXINPLUIGYJT-UHFFFAOYSA-N 461.591 4.857 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nccc(Cl)c5[nH]4)[nH]c23)cc1 586952441 DEFMPSMQHWASJC-UHFFFAOYSA-N 453.911 4.569 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6c(cc5[nH]4)OCCCO6)[nH]c23)cc1 586953705 QKFKRVGPMGFRFG-UHFFFAOYSA-N 490.541 4.682 0 1 JJAF CCOc1n[nH]c(-c2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)c1Br 586980222 SEGSNNXCJUMJSL-UHFFFAOYSA-N 481.310 4.840 0 1 JJAF Cc1nc2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2cc1Br 587001158 UAWJSSUCQLAFNF-IHWYPQMZSA-N 451.118 4.733 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc12 587141005 MFWAZUJJFZTGLM-HNNXBMFYSA-N 489.798 4.887 0 1 JJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587164736 ZUAMRTNUWGYMGJ-NRFANRHFSA-N 458.946 4.807 0 1 JJAF C[C@@]1(c2nc3c(Br)ccc(Br)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587171897 CBAVWKWZTULGTR-KRWDZBQOSA-N 454.093 4.855 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587183118 VNHUEWNPDAWQKU-ZETCQYMHSA-N 470.620 4.834 0 1 JJAF O=C(/C=C/c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)Nc1ccccc1 587243535 FULAOYOERWCFIS-OUKQBFOZSA-N 452.923 4.669 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1c(I)cnn1[C@H]1CCCCO1)CC2=O 587473274 ZGJRNVCFRRDJBJ-ZWKOTPCHSA-N 482.318 4.551 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3nc(Cl)nc(N4CCOCC4)c3s1)CC2=O 587496767 UKBYKOMUWRWICN-QGZVFWFLSA-N 459.955 4.546 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1cc(Br)ccc1NC21CC1 587538558 BECQPJUBFZKRPO-CVDCTZTESA-N 450.288 4.970 0 1 JJAF C[C@]1(c2ccccc2I)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567017 BJIHVNIODUCVBP-GHTZIAJQSA-N 458.251 4.874 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc(Br)cnc2Br)N1 587677951 BGMYDBLRMUYWNM-ZIDLFYJRSA-N 494.000 4.701 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587740695 FCLWPCZXCQGOLE-DMZKTXOQSA-N 463.347 4.543 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587745079 UMYCZLLCPHMGSJ-XUSGNXJCSA-N 450.352 4.550 0 1 JJAF CCOC(=O)[C@@]1(c2c(C)nn(-c3ccccc3)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587760107 XFMKJHXCFDCVSM-SHACYNPGSA-N 486.385 4.732 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)N1 587767548 ROCHXAKTVMNOJQ-HFJWLAOPSA-N 495.440 4.929 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587833476 NUGGEQOZSNQWPM-SJODRWRQSA-N 478.402 4.529 0 1 JJAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnc5ccccn45)cc32)c1C 653670298 YKFZHGHCIQUQMS-JWGURIENSA-N 496.615 4.511 0 1 JJAF CCCCc1ncc([C@H]2c3cc(OC)ccc3CCN2CCCOC)n1Cc1ccc(C(=O)O)cc1 961318293 FXVHXPFXIYCFSS-MUUNZHRXSA-N 491.632 4.965 0 1 JJAF COc1cc2c(cc1OC)[C@@H](C1(OC)CCOCC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677595 QKCMYRIJOMRHIA-QFIPXVFZSA-N 479.495 4.658 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cccc(C3OCCO3)c1)(c1ccc(F)c(Cl)c1)NCC2 962935456 ZQKAWILHOLELEE-HHHXNRCGSA-N 480.967 4.664 0 1 JJAF Cc1ccc([C@@]2(COc3ccc(C=O)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C 962978567 RXAJKCJAEJXKEG-BKMJKUGQSA-N 485.914 4.969 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CCC2OCCCO2)(c2ccccc2)N1 963188393 WJVSPKFZCHMISU-VGOFRKELSA-N 469.887 4.745 0 1 JJAF Cc1cc2c(cc1O)[C@@](c1cccc(CN3CC=CC3)c1)(c1ccc(Cl)c(F)c1)N[C@H](C(=O)O)C2 963558076 ZOPMKRLGXOIFNN-LBNVMWSVSA-N 492.978 4.756 0 1 JJAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772585303 TZAAHFAAEVJUJO-HSZRJFAPSA-N 479.540 4.971 0 1 JJAF CC[C@@H](C)NC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772614477 BTGFBDUUHKHOIJ-DNGCBJQESA-N 473.564 4.792 0 1 JJAF C[C@@]1(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)C[C@@H](C(F)(F)F)SC(=N)N1 1857546731 SNMHOUWVJNSJDG-YJBOKZPZSA-N 460.428 4.586 0 1 JJAF COc1cc(Nc2cc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)ccn2)cc(OC)c1OC 1857579917 PPPBABYZSRYBJZ-NRFANRHFSA-N 490.604 4.692 0 1 JJAF Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCc2ncsc2[C@@H]1c1cc(Cl)ccc1OCC(=O)O 1857627773 QMFHEFZUHVYGAJ-BSRJHKFKSA-N 482.989 4.846 0 1 JJAF COc1cccc(CNC(=O)c2cccc([C@H](C)Oc3cccnc3Nc3cnn(C)c3)c2)c1 1857636248 ZFYQKUOZOZOKSY-SFHVURJKSA-N 457.534 4.637 0 1 JJAF C=CC(C)=CC[C@]1(C)[C@H](C)[C@H](OC(=O)CCC)C[C@]23C(=C[C@H](OC)C[C@H]12)C(=O)O[C@H]3OC(C)=O 2356534295 JSWBVYDAGNPQEZ-BUANYQOESA-N 474.594 4.661 0 1 JJAF CC(=O)N[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)NC=Cc1c(C=C(C)C)[nH]c2ccccc12)C(C)C 2356799367 UJFJAFYSCSXHJP-IZZNHLLZSA-N 480.653 4.712 0 1 JJAF O=C(N[C@H](CC[C@@H](O)CO)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 200550157 LYQRYHZQNQFPFG-QPPBQGQZSA-N 485.473 4.723 0 3 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4044605 LWXPITLYZDZHOI-MDZVADFISA-N 485.628 4.688 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296474 SUNHCWLBSSJMPU-ANJVHQHFSA-N 487.358 4.944 0 1 JJAF COc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C 13776626 IRCLLIOYAHORDE-UHFFFAOYSA-N 467.529 4.512 0 1 JJAF CC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 13782402 IZLUVSQTZJGTNY-JDTZLHTISA-N 452.639 4.861 0 1 JJAF O=C1C[C@@H](c2nnn[nH]2)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 29411123 LGLNPUXSMUAKSS-SANMLTNESA-N 479.496 4.612 0 1 JJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCC(=O)OC)c1ccccc1 38149603 KPCMZDDOZHFXBR-SFHVURJKSA-N 479.417 4.756 0 1 JJAF CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)Cc2cc3ccccc3s2)[C@@H]1O 38942510 VJYUXEQWPPXOLL-HNMYRYBZSA-N 456.604 4.764 0 1 JJAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21 40973113 KJMASEJYNQFVRM-UHFFFAOYSA-N 452.595 4.908 0 1 JJAF CC(C)C[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccc(F)cc23)C2(CCN(Cc3ccccc3)CC2)N1 45202828 WTGIXBQJKVQYBC-FNZWTVRRSA-N 476.640 4.863 0 1 JJAF COc1cccc(CNC(=O)c2cccc(-c3cccc(CN4CCC(N5CCCC5)CC4)c3)n2)c1 45210652 GXVBFUZPKNQBBE-UHFFFAOYSA-N 484.644 4.747 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc(C(C)(F)F)cc1 64274861 UICICMPNNHTAOJ-QRWLVFNGSA-N 473.520 4.608 0 1 JJAF CNCC(C)(C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1 72114537 JJDOIAOGKJYZMD-BTYSJIOQSA-N 497.680 4.903 0 1 JJAF COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 96270354 XVIFPTBPCBLOLX-SANMLTNESA-N 488.540 4.654 0 1 JJAF CN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1 96938530 VPTBPLMOIMGRAK-UHFFFAOYSA-N 477.962 4.549 0 1 JJAF COc1ccc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cc(C)cc34)c2)cc1F 114347910 UYNUFNIQHUWLML-HNNXBMFYSA-N 473.508 4.610 0 1 JJAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(Br)s2)c1 169311678 QLHCHNCRSXKQGA-UHFFFAOYSA-N 486.800 4.636 0 1 JJAF COc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 195393219 BSYFUQNCCCAEFZ-KKUQBAQOSA-N 478.568 4.549 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299880990 NENPQQHEARHOBM-JTOATPROSA-N 458.558 4.750 0 1 JJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 586922626 QNUQUUOXNIPVKK-UHFFFAOYSA-N 463.275 4.608 0 1 JJAF CC(C)COc1cc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br 586928700 HLNFNFXWSULHAR-UHFFFAOYSA-N 486.819 4.834 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1 586944187 NMVSDILBKNZLDK-UHFFFAOYSA-N 480.384 4.714 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(C(F)(F)F)ncc4[nH]3)CC2)cc1 586954813 IYGOFWHVQABGDS-UHFFFAOYSA-N 452.502 4.668 0 1 JJAF COc1cncc2nc([C@@H]3C[C@H](Oc4ccc(F)c(Cl)c4)CN3C(=O)OC(C)(C)C)[nH]c12 587142171 MGJUDVAJMDDESV-GUYCJALGSA-N 462.909 4.889 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587231037 KZNUOMZMCXEPMM-UHFFFAOYSA-N 476.846 4.866 0 1 JJAF COc1ccc(CCN2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587344872 OBRDKDLRCGPJDV-SANMLTNESA-N 461.533 4.976 0 1 JJAF C[C@]1(c2cn(Cc3cccc(C(F)(F)F)c3)nn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542645 ANPCUUYAJKVOPG-ZJSXRUAMSA-N 481.430 4.928 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=C(CO)OC=C2OCc1ccccc1Cl 587546692 JZZMKTYPVOYWMI-BVAGGSTKSA-N 478.884 4.711 0 1 JJAF Cc1nc(CNC(=O)OC(C)(C)C)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581943 XXASIKPJGAZOEZ-WXVAWEFUSA-N 476.529 4.997 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1nc(C)cc1C 587584054 YXXZHORECQMAJI-IGKIAQTJSA-N 456.498 4.965 0 1 JJAF COCOc1cccc([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588882 UQZVIQAKOGDTHC-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF Cn1c(CO)cnc1Sc1c(-c2ccc(F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622957 VLTAZJKGUIHWQB-UHFFFAOYSA-N 472.343 4.990 0 1 JJAF CCOC(=O)CCc1[nH]c2c(C(=O)O)cccc2c1CC(=O)c1ccc(Br)cc1 587637859 FVPUQLZXHSZNIE-UHFFFAOYSA-N 458.308 4.550 0 1 JJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C[C@@]3(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC3=O)c2c1 587642586 NIGRCYYUUWMHMW-AKJBCIBTSA-N 456.583 4.902 0 1 JJAF COC(=O)[C@@]1(/C=C/c2cccc(Br)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587682333 SDGWPPOLWTUANB-PJDUKJKNSA-N 483.175 4.967 0 1 JJAF 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Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCC(C)(C)N(C)C)co1 82071781 LUHIUUZBDRKZLP-HSZRJFAPSA-N 495.645 4.565 0 1 JJAF CC[C@@H]1Cn2c(c(NCc3cc4ccccc4o3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207322 ACWZHQMHNSLWOT-OAQYLSRUSA-N 466.541 4.774 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1cccc(O)c1 95872870 WRXJNAGTDQYTEO-SYZUXVNWSA-N 488.628 4.549 0 1 JJAF Cc1cc(Br)cnc1N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1 95921086 FJRSKYVUWHZUJT-UHFFFAOYSA-N 475.774 4.732 0 1 JJAF in-vitro COc1ccc2[nH]c([S@](=O)Cc3nc(OC)c4c(-c5ccccc5)csc4n3)nc2c1 98082010 RNVQTNKREISLKY-HKBQPEDESA-N 450.545 4.560 0 1 JJAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(Cl)c(Cl)c4)cc23)CC1 113212041 YTPYBCDEIOVHHS-UHFFFAOYSA-N 481.383 4.781 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc2c1OCO2 114100687 VTYUTEAIYXEEOT-GOSISDBHSA-N 489.012 4.641 0 1 JJAF CC(C)(CNC(=O)c1nc(-c2cncc(F)c2)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O 146677476 WTLXLQBMAJRSSQ-UHFFFAOYSA-N 475.476 4.774 0 1 JJAF 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XHCWOJAMZVWNTK-JTQLQIEISA-N 488.592 4.792 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(Br)c(F)c2[nH]1)c1ccc(F)cc1 587170956 VUYJKJURJMMHSW-GOSISDBHSA-N 478.318 4.672 0 1 JJAF O=C(N[C@@H](c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 587222309 JVLVLEYOLXPHSH-NRFANRHFSA-N 495.564 4.975 0 1 JJAF Cc1nn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1Br 587324514 ZVICDVXTRXODKQ-KNQAVFIVSA-N 459.315 4.925 0 1 JJAF O=C1c2ccc(O)cc2O[C@](c2ccc(O)cc2)(c2ccc(O)cc2O)[C@@H]1c1ccc(F)cc1 587357972 VHCDNUNIITWLFD-XNMGPUDCSA-N 458.441 4.951 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)CC2=O 587493060 QEYIJPNXPZOOGE-JOCHJYFZSA-N 463.511 4.579 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccc(O)cc1)Oc1ccccc12 587617965 RZGUXPSYZDBRHM-PAUTXSKSSA-N 466.445 4.658 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619906 VRMFVDNSLYFDAR-RXFWQSSRSA-N 493.537 4.782 0 1 JJAF COc1cc(OC)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587678161 NGLJBMIWRHLIRQ-YYSFKGJASA-N 459.153 4.992 0 1 JJAF COc1cc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl 587691395 FLSZUFLLTINJRQ-PRWKNARSSA-N 456.739 4.893 0 1 JJAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587702692 FLDRZWYQAIDTFL-GIPWTMENSA-N 490.291 4.905 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccc(Cl)cc2)n1 587868036 IKXHIGOJVXRNBO-UHFFFAOYSA-N 477.830 4.547 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(Br)c(Br)[nH]1 587870112 ZNWPRWJKOQLMJG-UHFFFAOYSA-N 457.097 4.630 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H]([C@@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1 962713402 USOUBBYBEDGSPK-MJXXYCQPSA-N 450.407 4.910 0 1 JJAF CCc1ccc([C@@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)o1 962928364 YANHEXGZIIIKFK-LSYYVWMOSA-N 470.525 4.813 0 1 JJAF COc1ccc([C@@]2(C[C@H](C)CC(=O)O)c3ccsc3CCN2Cc2cccnc2)c(OC)c1 962999438 RTVNNTIHZJKKER-DWXRJYCRSA-N 466.603 4.963 0 1 JJAF Cn1ncc2c(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)c(F)cc21 963448211 MVJDGPSVZHNMSI-SQJMNOBHSA-N 486.478 4.574 0 1 JJAF Cc1noc(C)c1CN[C@H]1CCc2c(sc3ncn(Cc4ccc5ccccc5c4)c(=O)c23)C1 1772600277 VRXXOYTZJGLQOG-NRFANRHFSA-N 470.598 4.911 0 1 JJAF O=C(NCCCn1ccnc1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772646425 MWKKRTQGXFFZRP-ZRDIBKRKSA-N 463.545 4.889 0 1 JJAF O=C(Nc1ccc(Cl)cc1)c1ncccc1NS(=O)(=O)c1ccc(Br)cc1 1857585057 PKWPMVBHVVZOFM-UHFFFAOYSA-N 466.744 4.551 0 1 JJAF CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2cc(CC(=O)NC)ccc2o1 1857590441 NZJQCLYGUUIOPI-UHFFFAOYSA-N 495.587 4.770 0 1 JJAF COc1cc(/C=C/C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cc2)ccc1O 1857609531 GKNQCLFATMUMCU-NTUHNPAUSA-N 474.557 4.763 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)CC(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356590558 UBEGTFAXEAHJDQ-HXGJMTJLSA-N 463.640 4.630 0 1 JJAF Cc1cccnc1[C@H](NC(=O)C1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(F)cc1 61907481 GDJOHCJMNGXEIL-AREMUKBSSA-N 465.544 4.665 0 3 JJAF CCCCCCN1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1 61923854 HXQQUANZDAIJCG-PVHODMMVSA-N 476.621 4.873 0 3 JJAF CN(C)c1ccc(CC(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 61927040 DWTHFYRIGCKELM-QFIPXVFZSA-N 466.969 4.943 0 3 JJAF OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)O1 61929081 IEFLUVOSACMMQO-IZZNHLLZSA-N 492.583 4.629 0 3 JJAF COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1 13472796 PBESGEKOQIKSKI-UHFFFAOYSA-N 479.325 4.801 0 1 JJAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1[C@H](O)c1ccccc1 13679950 XBDKDYYBHLUNSL-MUUNZHRXSA-N 454.614 4.868 0 1 JJAF CC(C)CCNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 13821147 AAYIGYNCAMMVQJ-ZNZIZOMTSA-N 482.665 4.895 0 1 JJAF CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=Cc4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1 26277653 DVAZCVWCQRZFNH-FQEVSTJZSA-N 496.564 4.687 0 1 JJAF O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cccnc1 26416886 NNJUVUGJJDKQLJ-UHFFFAOYSA-N 492.620 4.650 0 1 JJAF CCCCCCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27640820 TYMKTFOLEXMUMQ-UHFFFAOYSA-N 474.093 4.785 0 1 JJAF CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NCCC(C)(C)C)N=C(c2ccccc2)c2ccccc21 28952605 UXBVQTMCEGYSGY-NAKRPHOHSA-N 496.655 4.580 0 1 JJAF Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCC1 34643138 ADZOFZRDWPGJCH-UHFFFAOYSA-N 458.484 4.833 0 1 JJAF CNC[C@@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40394472 BRLXUPIHNDAEAI-OAHLLOKOSA-N 469.408 4.614 0 1 JJAF COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5ccncc5)c4)c[nH]c3n2)cc1OC 45227696 XQVSBOSYGFOFCE-UHFFFAOYSA-N 480.528 4.962 0 1 JJAF O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 45229071 KGEMJURLOVUMER-UHFFFAOYSA-N 496.699 4.835 0 1 JJAF O=C(NC(=O)c1c(F)cccc1Cl)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl 45287910 SKCWEBYHDUBMLW-UHFFFAOYSA-N 494.281 4.977 0 1 JJAF Cc1cc(C)n(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1 58506271 SVTLFCXUNYHCEY-UHFFFAOYSA-N 499.619 4.944 0 1 JJAF O=C(O)c1cccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1 64548578 FUYINQOANMAHTB-UHFFFAOYSA-N 454.392 4.538 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2C(=O)C2CCCCC2)cc1 72137917 YRWZXEGWPOHWEO-JIMJEQGWSA-N 462.569 4.849 0 1 JJAF CCCc1nc2c(NC[C@@H](C)c3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82188774 PQDGLHGWBKMFEX-MRXNPFEDSA-N 463.504 4.880 0 1 JJAF CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82222877 WDIAXFAQYZEAKP-AWEZNQCLSA-N 452.521 4.656 0 1 JJAF Cc1ccc(CN(CCCOc2ccccc2)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 84709222 KHBPQXIYHFBERR-MUUNZHRXSA-N 492.570 4.724 0 1 JJAF CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@H](C)CC)c2nc(C)nn12 96178229 PERSOVJNMYEINM-QGZVFWFLSA-N 498.587 4.724 0 1 JJAF O=C(Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331126 BVUXZTCWRGPZCS-UHFFFAOYSA-N 489.380 4.936 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@@H]3C[C@H]4C[C@@H]3[C@H]3[C@@H](C(=O)O)[C@H]43)c2)cc1F 101421164 OMEWJWUGGRDZKF-DIOOAGIMSA-N 481.608 4.555 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1/C=C(\I)c1nc2ccccc2[nH]c1=O 103279363 DZARPTOTPPDCGP-ATVHPVEESA-N 468.298 4.659 0 1 JJAF N[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@H]1F 116904101 CJCNVDWBDYXQMZ-CRAIPNDOSA-N 450.468 4.589 0 1 JJAF Cc1nn(Cc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2F)c(C)c1CC(=O)O 144905265 UOKLKYNMKCMIQY-UHFFFAOYSA-N 453.445 4.760 0 1 JJAF C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1 210610686 CXICEXOWGOQDAE-GOSISDBHSA-N 456.468 4.965 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@@H](C(=O)O)[C@@H]23)c1 261169685 SQPUPAACQRNHPK-XWOWSGJESA-N 489.656 4.670 0 1 JJAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 299879690 LCCJAQQCXJHBLP-QQVVJNKBSA-N 451.441 4.722 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299880205 LXQPZTUZJUCWPC-TWJOJJKGSA-N 472.670 4.657 0 1 JJAF CC(C)(C)OC(=O)NCc1nc2ccc(O)c3c2c(c1CCCC1OCCO1)-c1ccccc1C3=O 586989164 ZZJFPSDAPLIZJT-UHFFFAOYSA-N 490.556 4.872 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc(Br)cnc3[nH]1)N2 587030900 JKPCXXIBZLWZSB-TZZQWBKVSA-N 450.387 4.847 0 1 JJAF CC(=O)CC(=O)N(C(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)c1ccccc1C 587104736 VLSZNIHTDDZBEA-UHFFFAOYSA-N 462.505 4.836 0 1 JJAF COC(=O)c1cc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2cc1OC 587120139 TVRDGPNEHAXQCI-UHFFFAOYSA-N 467.407 4.754 0 1 JJAF O=C(COc1ccccc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)Nc1ccccc1F 587153711 AAGUJDSGLXEDCS-UHFFFAOYSA-N 493.438 4.680 0 1 JJAF CC[C@H](c1nc2ccc(F)c(Br)c2[nH]1)n1cc(I)c(C)n1 587185975 QUNXBLFTBAPUOJ-LLVKDONJSA-N 463.092 4.573 0 1 JJAF CCOC(=O)Cc1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218318 HVYAQEYFBSVEBY-NRFANRHFSA-N 495.576 4.758 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(F)cc(Br)cc32)[C@@H]1c1ccc(F)cc1 587334295 LZNFBMCMCJETHH-XMSQKQJNSA-N 472.241 4.639 0 1 JJAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336320 MUVJIFVLURAQEL-AHKZPQOWSA-N 461.489 4.941 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 587371282 JVWVRXZPXFKJJU-VWLOTQADSA-N 477.358 4.790 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)ccc(I)c1F 587566794 AQFNJKICCJSEJV-OXJNMPFZSA-N 480.204 4.978 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc2c(I)n[nH]c12 587572141 SZRNGQQDVRPXQW-UZLBHIALSA-N 484.249 4.576 0 1 JJAF CCN(CC)c1ccc2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c(=O)oc2c1 587659709 BEPUTHDSUOAEFE-UHFFFAOYSA-N 483.499 4.844 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3nc(C)cc(C(F)(F)F)n3)c(=O)c3ccccc23)c(O)c1 587664469 DFMSIGVKGGPPLL-UHFFFAOYSA-N 469.467 4.722 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ncccc3-c3nc(C4CC4)no3)c(=O)c3ccccc23)c(O)c1 587666053 YVSAWFIIDMSVNQ-UHFFFAOYSA-N 494.555 4.927 0 1 JJAF CCOc1ccc(-c2nn(C(=S)NCc3ccccc3)c(=O)c3ccccc23)cc1OCC 587671021 NRASYTWBMNRECC-UHFFFAOYSA-N 459.571 4.784 0 1 JJAF CCN(C(C)=O)c1cccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587743593 XFULTKNQWJJUTM-VSLCWYFTSA-N 474.418 4.814 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)Cn1cc(Br)cn1 587860779 CJTMKCUDLTYGDH-LLVKDONJSA-N 457.250 4.513 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(N2CCCC2)cc1Cl 587866609 HBSGUHIKJUBXKN-UHFFFAOYSA-N 450.848 4.915 0 1 JJAF Cc1ccc(C[n+]2c(C)n(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 653785936 QYXCZXVEKNIJRG-LOYHVIPDSA-N 465.621 4.560 0 1 JJAF COC(=O)c1ccc([C@]2(CCC(F)(F)F)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1 962577954 ZJHKXIZACFRRIM-NPMXOYFQSA-N 451.485 4.953 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2ccc(OCc3ccc(F)cc3)cc2)N1 962634875 MQELSCVRELEWIQ-YADHBBJMSA-N 461.411 4.992 0 1 JJAF Cc1ccc(C)c([C@]2(CCCCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962711849 SXFXKJMDDVSQNG-REWPJTCUSA-N 467.459 4.949 0 1 JJAF COc1cc(Cl)cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c1O[C@H](C)C(=O)O 962718317 YAJZAWHIYXHPGZ-CGSMKXTHSA-N 465.974 4.793 0 1 JJAF COC(=O)[C@]1(C)CCCC[C@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963914654 IWRDORMOCOULIO-DQEYMECFSA-N 484.000 4.778 0 1 JJAF C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N(C)CCN(C)C 1772605482 IFOIDOQJOBWHQI-UHFFFAOYSA-N 499.619 4.510 0 1 JJAF CC(=CCCC(C)=CCO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CCC=C(C)CCC=C(C)C(=O)O 2356517335 GGBZDYXEXJJNIW-JTHBVZDNSA-N 494.581 4.842 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]23C)[C@H]2C[C@H]3OC(=O)C[C@@]13O2 2356801097 RIIXSIISENQWME-BKINFLNSSA-N 488.621 4.505 0 1 JJAF COc1cc(O)c2c(=O)c3c(oc2c1)-c1c(O)c(CC=C(C)C)c(O)c2c1[C@@H](C3)C(C)(C)O2 13373245 WGHQJSXSGKUCQL-OAHLLOKOSA-N 450.487 4.905 0 1 JJAF endogenous,in-man COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC 26018296 FVFVOIAVOYZLTQ-OAQYLSRUSA-N 493.629 4.703 0 1 JJAF O=C1NCN(c2cccc(C(F)(F)F)c2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2 26399161 FHBXEVMVIDIWNV-JOCHJYFZSA-N 451.492 4.884 0 1 JJAF CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@]56C=CC(=O)O[C@@H]5O6)C[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 49872423 UPJRAHLUSLORRM-BPFDFDKDSA-N 470.606 4.697 0 1 JJAF Cc1cccc(CNC(=O)[C@@H]2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1 71331175 KTZOPPLFULGANJ-RUZDIDTESA-N 452.558 4.769 0 1 JJAF COc1ccc(-c2ncn(C)c2-c2cc(I)c(OC)c(OC)c2)cc1F 73129609 NZUASGURUTYUBK-UHFFFAOYSA-N 468.266 4.524 0 1 JJAF COc1cccc(CNc2nc(NCCc3ccccc3OC)nc3cc(OC)c(OC)cc23)c1 82126239 VKTVQYCHCONUJZ-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC 82144826 YJSHLAHEEAAMHL-UHFFFAOYSA-N 470.614 4.524 0 1 JJAF O[C@](CN(CCCOc1ccccc1)Cc1ccc(F)cc1)(Cn1cncn1)c1ccc(F)cc1F 84709218 ZKCGFEXNMXWGNP-HHHXNRCGSA-N 496.533 4.555 0 1 JJAF O=C([C@H]1COc2ccccc2O1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 95563567 QGTNAAJLVFIGQO-NFBKMPQASA-N 463.331 4.967 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)cc1 95874882 JUKYTNXJPZJGSM-GKRYNVPLSA-N 490.669 4.584 0 1 JJAF CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCCCO)cc2ccccc21 101829769 ZPRIOTLMMDLXMI-BKFWDETESA-N 467.654 4.641 0 1 JJAF OCCN[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 115455673 QYAZVWLXYISNJV-BGYRXZFFSA-N 469.992 4.853 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)NCc1cccc(F)c1)CC2 143899918 GTPSHAVTIRBAMA-UHFFFAOYSA-N 480.511 4.926 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H](C)Cc1ccccc1)CC2 144198613 ZUDWLUAGIZGSBL-GOSISDBHSA-N 461.533 4.892 0 1 JJAF O=S(=O)(CCC(F)(F)F)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148473749 BDTVRRDTCOIGMT-KRWDZBQOSA-N 480.508 4.533 0 1 JJAF O=C(NCCc1ccc(Cl)c(Cl)c1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167500903 PODZKOKTESMDSR-UHFFFAOYSA-N 456.373 4.519 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169695932 PNQPHJREMQOXLL-LOSJGSFVSA-N 490.556 4.564 0 1 JJAF CNC(=O)[C@H]1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220287367 PPKFOHCWRRTPKE-SFHVURJKSA-N 457.509 4.668 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccsc2)C1 299886431 XELUAKLFTQHUBQ-WSTZPKSXSA-N 475.998 4.619 0 1 JJAF O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CCC(C(=O)O)CC2)c2ccccn12 473099573 GMKDGMOOAQPPOB-UHFFFAOYSA-N 451.832 4.539 0 1 JJAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586882356 OVRDMBBFWZBEIS-UHFFFAOYSA-N 481.961 4.946 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(Br)ncc3[nH]1)C(=O)OC2 586914793 CDXHXAPTYUGADR-NYYWCZLTSA-N 472.339 4.535 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(F)c(Br)c2[nH]1 587002406 ZVDVHIDRRNQVQG-LBPRGKRZSA-N 452.125 4.951 0 1 JJAF Brc1cnc2c(-c3nc4cc(Br)c(Br)cc4[nH]3)cnn2c1 587006775 RVEQHLSFYBHVKY-UHFFFAOYSA-N 471.938 4.560 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(O)cc5Cl)[nH]c4c3)cc2)CC1 587053424 CZKFWLSUMQZLOX-UHFFFAOYSA-N 475.980 4.589 0 1 JJAF Cc1nc2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2cc1Br 587064894 WWVZPBPVRUBIJL-UHFFFAOYSA-N 459.731 4.590 0 1 JJAF COc1nccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc12 587111986 UHEIWVWPOQJFKD-UHFFFAOYSA-N 468.357 4.881 0 1 JJAF CC(C)COc1cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2cc1Br 587126941 IUIJTBATMRTDHY-UHFFFAOYSA-N 478.290 4.716 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2ccc(I)cc2[nH]1)c1ccc(F)cc1 587170483 DYTXNONHUKUCEA-UHFFFAOYSA-N 493.301 4.774 0 1 JJAF O=C1c2ccc(O)cc2OC2(CCN(c3nccc(C(F)(F)F)n3)CC2)[C@@H]1c1ccc(F)cc1 587330186 MYWMRWWGEHDWSL-HXUWFJFHSA-N 473.426 4.738 0 1 JJAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369646 MSXBRXPASGMIKK-UPVQGACJSA-N 489.952 4.757 0 1 JJAF COC(=O)c1ccc(OCCCOc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587398623 FSIRYJNJEKZCOT-VWLOTQADSA-N 461.514 4.918 0 1 JJAF O=C(NC1CC1)c1cc(F)c(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(F)c1 587655729 PXCYXXRFXABUBX-UHFFFAOYSA-N 453.395 4.501 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OCc3ccccc3)C[C@@H]2F)N1 587739050 SOPNCJUBOQELCC-GHNFSYLKSA-N 465.338 4.698 0 1 JJAF Cc1ccc([C@@]2(c3ccc(CC(=O)O)n3C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587754801 MUVHASKVRHPXPT-OYLFLEFRSA-N 471.370 4.688 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)CC1 587838651 CYYLJFBLIBBNEA-QMHKHESXSA-N 495.458 4.807 0 1 JJAF CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1 653863955 KPWMJSHPCOCWOW-UHFFFAOYSA-N 490.384 4.740 0 1 JJAF Cc1ccn2c([C@@]3(CSc4ccc(F)cc4)NCCc4c(C(=O)O)cccc43)c(C)nc2c1 963125197 SCVYHRXVVYJVRV-SANMLTNESA-N 461.562 4.970 0 1 JJAF CNC(=O)N1CCOc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1 1772632195 TUHCLJSJDWBGHE-UHFFFAOYSA-N 467.520 4.643 0 1 JJAF O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1 1857594398 NJDLKOOXINDASG-UHFFFAOYSA-N 496.460 4.521 0 1 JJAF CCCCCC(=O)N[C@H](C(=O)NCCCCCCN)c1ccc(OCc2ccccc2)cc1 1911578213 AZKMINFVLOZYMO-SANMLTNESA-N 453.627 4.639 0 1 JJAF CCC=CC[C@H](O)[C@@H](C=CC=CC=CCC=CCC=CCCC(=O)O)SC[C@H](N)C(=O)O 2356340042 GFHRZNBJDWPKHL-RJGXRXQPSA-N 463.640 4.643 0 1 JJAF CC(C)=CCCC1=C2[C@H](C[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CC[C@H](O)[C@H](C)[C@@H]4[C@@H](O)C(=O)[C@@]23C)OC1=O 2356341613 SOPCCJMFIYVGCU-JZWBFGEUSA-N 470.650 4.754 0 1 JJAF COc1ccc([C@@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O 2356458138 HXSRAKGAZOSYEH-UIOOFZCWSA-N 454.519 4.725 0 1 JJAF CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@]3(C)C[C@H](C(C)=CCC=C(C)C)CC[C@H]23)OC[C@H](O)[C@H]1O 2356571084 IDBOOCJKJVAGAO-TXMZUDOFSA-N 464.643 4.537 0 1 JJAF CC(C)C(=CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356774455 XWPXJBIIYMRGEH-ZBTGPUOMSA-N 462.671 4.641 0 1 JJAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1)c1ccc(Cl)cc1Cl 198921022 LOJGXQYTPLDZDJ-VXKWHMMOSA-N 494.463 4.722 0 3 JJAF COC(=O)C1=C(C)N(C)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1ccc(Cl)cc1 199730929 CYURVTMUALYXDL-IBGZPJMESA-N 451.876 4.938 0 3 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCc1ccc(OC)c(OC)c1)CC1(CCCCC1)O2 789727 KVUNQDYVPZPZQZ-LADGPHEKSA-N 496.648 4.563 0 1 JJAF C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4Cl)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2108590 ZHWNDGFIPFVFSE-MUUNZHRXSA-N 498.970 4.991 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCc1ccccc1OC 4204828 CCXGFWMAQHEHOF-AOYPEHQESA-N 460.530 4.511 0 1 JJAF CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCC)cc(O)c1C(=O)O 15258295 PKLMGLZTAHCGBQ-UHFFFAOYSA-N 458.507 4.668 0 1 JJAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCc1ccc(F)cc1 15955469 YGOQSQVXXSESTK-KAYWLYCHSA-N 481.571 4.819 0 1 JJAF biogenic CC/C(=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 29226414 NSDNSKZEYQJJAH-QPLCGJKRSA-N 466.603 4.578 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(Cl)cc2Cl)n2nccc2N1 34358634 JCIJVBFHGLAUBJ-HSZRJFAPSA-N 486.378 4.967 0 1 JJAF COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)C3CC3)CC2)c1 37385046 KNMRIKNBAPXZOV-UHFFFAOYSA-N 466.585 4.731 0 1 JJAF COc1cc(-n2cnc3cc(Oc4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1 40568172 IMKKALIISKDDTK-UHFFFAOYSA-N 457.530 4.661 0 1 JJAF Cc1cc(C)c(NC(=O)Nc2ccccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1 40898063 SNLHFKDHLATTDE-UTKZUKDTSA-N 455.555 4.642 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Nc3ccsc3)cc12)C(=O)O 40952862 HUDBGKUNLWLMCD-FQEVSTJZSA-N 487.559 4.679 0 1 JJAF CCCCCCCOC(=O)[C@@]1(F)[C@@H]2C[C@@H](OCc3ccc(Cl)c(Cl)c3)[C@@](N)(C(=O)O)[C@@H]21 43133341 SVZJNGHWEHDHLT-OUSKECTQSA-N 476.372 4.532 0 1 JJAF CC(C)(C)CC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3 49088373 WBNUUTHVNVJVKP-UHFFFAOYSA-N 460.626 4.881 0 1 JJAF CC(C)(C)CCNCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 73275704 HHROQDQIHCLWOC-UHFFFAOYSA-N 453.471 4.508 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccc(Cl)cc2)n1 82080878 GPKHNIASXDCYBV-FQEVSTJZSA-N 453.995 4.817 0 1 JJAF COc1cc2nc(N(C)Cc3ccccc3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130655 LVZOJSPTUIESDA-UHFFFAOYSA-N 488.588 4.955 0 1 JJAF COc1ccccc1N1CCN(c2cccc3c2nc(/C=C/c2ccncc2)n3C2CCNCC2)CC1 84731284 CTVBVTXQNKYRRN-MDZDMXLPSA-N 494.643 4.861 0 1 JJAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@H]4C[C@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 85854216 OTCSBULKTTUVHL-PIEBXGGDSA-N 460.611 4.649 0 1 JJAF in-man Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccccc5)c4)ccc31)[C@@H]1CC[C@H](C2)N1 96175266 ZYQOPXGTZPRFLN-DVECYGJZSA-N 458.583 4.939 0 1 JJAF c1ccc2c(Cn3cc(COCc4cn(Cc5cccc6ccccc56)nn4)nn3)cccc2c1 96917368 WZOWMZPWMXOWIP-UHFFFAOYSA-N 460.541 4.989 0 1 JJAF COc1ccc([C@@H]2CC(=O)c3c(cc4c(c3O)CC[C@@](C)(CCCC(C)(C)O)O4)O2)cc1O 96923991 JKVINBILQDMNEH-RXFWQSSRSA-N 456.535 4.838 0 1 JJAF CC(C)(C)C#Cc1cc(N2C(=O)[C@](C)(CCCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113820967 RVYSYUOMHDXGQU-CPJSRVTESA-N 461.624 4.687 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1 113897683 OGXLOMHMFQEQGZ-SFHVURJKSA-N 475.592 4.833 0 1 JJAF C[C@H](CNC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1 117514418 HYQGCUGXXGKSFM-MRXNPFEDSA-N 468.479 4.953 0 1 JJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2cccc(F)c2)CCCN(C)C1 140785797 WSDWOZPNLCJMKD-OAQYLSRUSA-N 456.505 4.926 0 1 JJAF CCOc1nc2ccc([C@](O)(c3cncs3)c3cncn3C)cc2cc1Cc1ccc(OC)cc1 147473727 VZNCGBQJXQQBTL-HHHXNRCGSA-N 486.597 4.707 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccc(Cl)cc12 169298633 FXAYTPDQXQFMLM-FQNJNTOFSA-N 488.971 4.659 0 1 JJAF c1ccc(CN[C@]23[C@@H]4[C@@H]5[C@@H]6C[C@@H]4[C@@H]4[C@@H]6[C@H]([C@@H]42)[C@]5(NCc2ccccc2)N3Cc2ccccc2)cc1 195412028 XJBLVGYTMDTSJO-MMXCIQNPSA-N 459.637 4.862 0 1 JJAF COc1cc(OC)cc(N(CCCN2CC[C@@H](F)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204146151 DIYIEVQNIORQDL-HXUWFJFHSA-N 490.583 4.620 0 1 JJAF CC(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc3o2)CC1 204943541 UZPVZCMFUIHSLF-UHFFFAOYSA-N 460.527 4.762 0 1 JJAF COc1c(C)c(-c2c(C)c(OC)c(O)c3c(C=O)c(O)ccc23)c2ccc(O)c(C=O)c2c1O 211214289 RNQCRIJXYBKHCA-UHFFFAOYSA-N 462.454 4.741 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2c1 587028230 MNOXRVRSXDNLGL-UHFFFAOYSA-N 465.560 4.799 0 1 JJAF COCCN1C(=O)CC[C@H](c2nc3cc(Br)c(C)nc3[nH]2)[C@H]1c1ccccc1Cl 587061606 OLSYYTILVNLLEV-IFXJQAMLSA-N 477.790 4.776 0 1 JJAF CCCOc1cc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2cc1Br 587121067 QEVKWEALVUVZIP-UHFFFAOYSA-N 498.303 4.538 0 1 JJAF O=S(=O)(NCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)c1ccc(F)c(F)c1F 587135527 FVDJWXIDWIHOQS-UHFFFAOYSA-N 474.489 4.735 0 1 JJAF CN(C)C(=O)c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587153380 QKQMDKMXHWLDLO-UHFFFAOYSA-N 472.549 4.944 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[C@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450183 DWHIMHNOIWUKEX-FVXDNXDMSA-N 468.505 4.636 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2N2CCOCC2)N1 587676578 FKTOSVGEWKBRGG-YUNKPMOVSA-N 484.207 4.811 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(F)c2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587714816 BRKMLVNCKFGJND-YBYGRFCBSA-N 478.255 4.876 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2ccncc2)N1 587758508 XUMFWNRYPSXTLP-ZVGUJKQYSA-N 478.406 4.942 0 1 JJAF CN(C)[C@H]1CCCN(CC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)C1 653663038 CLSPMTVILWJMIR-NRFANRHFSA-N 453.631 4.740 0 1 JJAF COc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O 653842170 ZPVJGKVXWYCBRK-UHFFFAOYSA-N 499.976 4.643 0 1 JJAF O=C(O)CC[C@@]1(c2ccc(Cl)cc2Cl)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696073 KABVURBNVLSDOZ-APWZRJJASA-N 480.241 4.859 0 1 JJAF Cc1cc(F)c([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1Br 963138826 IJNAMASBWQIZBM-CABCVRRESA-N 471.348 4.689 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(c1ccc(-n3cccc3C=O)cc1)N(C(=O)c1ccccc1N)CC2 963149242 SWRCRLDSOIVOOJ-PMERELPUSA-N 495.579 4.851 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(Br)cc1)C(C)(C)n1cncn1 963259121 RMORPIIYDMYHBD-OAQYLSRUSA-N 461.791 4.527 0 1 JJAF CN1CCc2c(Br)cccc2[C@]1(c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1 963289420 MNFGTBFFYOVVQZ-SANMLTNESA-N 473.370 4.658 0 1 JJAF O=C(CC1OCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)c(F)cc34)CC2)CC1 1772578859 CWGVRZIECOGVLA-UAPYVXQJSA-N 491.579 4.504 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NCc1cccnc1)CC3 1772583702 DSXGZXFVKHGELX-NRFANRHFSA-N 452.583 4.702 0 1 JJAF Clc1ccc2c(NCCCn3cnc4c(N5CCSCC5)nc(Cl)nc43)ccnc2c1 1772598729 YRRAYADODXOIOO-UHFFFAOYSA-N 474.421 4.737 0 1 JJAF Cc1nc2cnc(OCCN(C)C)cc2c(=N[C@H](C)c2ccc(-c3ccccc3CN(C)C)s2)[nH]1 1857543466 RWUUTVZPCZBYDQ-GOSISDBHSA-N 490.677 4.659 0 1 JJAF C[C@@H](OC1CCC2(CC1)CC(C)(C)CO2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1 1857557540 TWSSPASZPHXJHE-ZYDMAUNPSA-N 466.575 4.626 0 1 JJAF COc1ccc(-c2nn3cc(-c4cc(OC(F)(F)F)ccc4-n4cncn4)nc3s2)cc1OC 1857569189 QXHWQWQUQCPDGC-UHFFFAOYSA-N 488.451 4.621 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cccc(F)n5)CC4)cc3n2)cc1Cl 1857616637 WLARCIYCMOIZCQ-UHFFFAOYSA-N 467.932 4.533 0 1 JJAF Oc1ccc([C@H]2c3cc(O)cc(O)c3[C@H]3c4c(cccc4[C@@H]2O)O[C@H]3c2ccc(O)cc2)cc1 2356337755 BRKQVFGKIFSZIN-WHHDSKRTSA-N 454.478 4.954 0 1 JJAF CC(C)=C[C@@H]1O[C@@H]2C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@H]2[C@@](C)(O)[C@@H]1O 2356708233 HJWDHAWGQLFXQP-JUYOLCNPSA-N 486.693 4.587 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCCO)C2 2356834973 GAQBMWHEMZQSJT-OUZINBFGSA-N 456.695 4.662 0 1 JJAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 36378270 KFOFGJJUXVSXPN-YXKWSERDSA-N 499.320 4.933 0 3 JJAF CCCCNC(=O)[C@@H](C(=O)c1ccccc1)N(C(=O)C(=O)c1ccccc1)c1c(C)cccc1C 205861025 CPRQBYLKZTXVTQ-RUZDIDTESA-N 470.569 4.687 0 3 JJAF CN(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1 4062977 USKPTQBBWNBVFF-UHFFFAOYSA-N 455.466 4.557 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4310627 LCUCNKQNWWGGBU-CAOCKLPOSA-N 454.567 4.568 0 1 JJAF CCCCOC(=O)N(C)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 27639440 VNOPMQKFGPXEJG-IBGZPJMESA-N 471.550 4.604 0 1 JJAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CC(C)C)C(=O)O)CCCC3)cc2)c1 28220048 DKGDPAADAXVLJS-XMMPIXPASA-N 480.605 4.792 0 1 JJAF CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCOCC1)c1ccc(Cl)c(Cl)c1 29043847 QJEQMNOHVFVNGZ-QPPBQGQZSA-N 476.448 4.537 0 1 JJAF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3ccccc3cc2C(=O)O)cc1 40752815 VSDBEJANRNRWLX-UHFFFAOYSA-N 454.548 4.601 0 1 JJAF Cc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)nc(C(=O)N3CCOCC3)cc12 43129363 RFTPXPJJNRKRBE-UHFFFAOYSA-N 473.548 4.892 0 1 JJAF COc1ccc([C@H](C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC 45253523 ABGDCDADBTYYKP-RTWAWAEBSA-N 499.611 4.944 0 1 JJAF CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC3=C(CN(CC)C/C3=C\c3ccc(C)cc3)CN12 64448463 GQVRXLHMBIPOLN-XSFVSMFZSA-N 490.007 4.690 0 1 JJAF COc1ccc(C(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)c(OC)c1 71296298 WWNOVZSNNRYKIA-UHFFFAOYSA-N 452.942 4.531 0 1 JJAF COc1ccc(CCNc2nc(N3CCCCCC3)nc3cc(OC)c(OC)cc23)cc1OC 82128597 GCODMERCNHORDT-UHFFFAOYSA-N 466.582 4.699 0 1 JJAF CN1CCN(CCCC(=O)O[C@@H]2CC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 82150160 WYGCTGIFKJHZIM-ABQAWVCCSA-N 489.704 4.608 0 1 JJAF Cc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1 84757544 BIHJEUCSCANXIS-UHFFFAOYSA-N 483.597 4.779 0 1 JJAF COc1cc(CCC(=O)C[C@H](O)CCc2ccc(OCNC3CCCCC3)c(OC)c2)ccc1O 85626743 ROGJFLMHZJWUKM-XMMPIXPASA-N 485.621 4.554 0 1 JJAF biogenic,in-vitro Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3-c3ccccc3)N3CCCC4(CCCCC4)C3)cc2c1 95572085 STJITWYCEVQUHG-VWLOTQADSA-N 468.605 4.948 0 1 JJAF O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 95591810 ZBFPUQHQISPHIK-QGZVFWFLSA-N 463.327 4.570 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CCO4)no2)cc1Cl 140000395 UGSLGAPQJRZGJU-UHFFFAOYSA-N 457.914 4.513 0 1 JJAF CC(C)(C)CCc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 142090604 FTPGWOJNMIQMNA-VWLOTQADSA-N 474.523 4.833 0 1 JJAF O=C1C[C@@H](CN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21 169322335 IPDRYXQVFVABAP-INIZCTEOSA-N 450.583 4.898 0 1 JJAF O=C(OCc1cn([C@H]2C[C@@H](c3ccccc3)N(CC3CCCCC3)C[C@@H]2O)nn1)c1ccccc1 169357153 PGOUIMJRWRNNGN-QKDODKLFSA-N 474.605 4.564 0 1 JJAF COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(NC(=O)CN5CCCC5)nc4)cc2-3)cc1 205811716 OZSJPXRPIQKJRS-UHFFFAOYSA-N 471.586 4.814 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(COc2ccc(O)cc2)c1 223389951 JKHZORJVGAWVMY-VWLOTQADSA-N 476.573 4.626 0 1 JJAF COC(=O)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1 223649165 BUIQQWZABITGQQ-UHFFFAOYSA-N 479.577 4.539 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ccc(F)cn3)n1C2 226094165 PIWFESADTUHGDM-XHDPSFHLSA-N 451.811 4.511 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@H](C)CC[C@@]2(C)C(=O)CCC[C@@H]21)OC(C)=O 253632811 CFAQHNXFFGIQEX-OIFGDJMZSA-N 450.572 4.522 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 253650471 BPFHXLYKZFEZRE-MEMLXQNLSA-N 456.598 4.763 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC 299882059 PCPFQFIYJYFODA-XTPPZHNQSA-N 483.561 4.643 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C/C1=C\N(C)C)CC2=O 587475165 JTZDNVOWFLQIKW-VEROMBOBSA-N 464.562 4.537 0 1 JJAF COC(=O)c1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Br 587537882 BPKDZEXZDXZSMR-AUSIDOKSSA-N 469.287 4.818 0 1 JJAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(=O)N(C)C 587693175 MOWORNHMFIQQQO-GTJPDFRWSA-N 499.808 4.731 0 1 JJAF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccc(Cl)cc1 587695766 JMENDDZBIYBZOE-FIKIJFGZSA-N 478.749 4.836 0 1 JJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587770476 CTHARYHTEDGNFK-NPMABZOXSA-N 475.358 4.573 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1sc(N2CCOCC2)nc1C 587861205 NDHKSACNZUKVQW-UHFFFAOYSA-N 467.378 4.546 0 1 JJAF Cc1ccc([C@]2(c3c(C)cccc3C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cn1 962645036 UEHWFCNSRHFSGL-NTKDMRAZSA-N 456.464 4.796 0 1 JJAF Cc1cccc([C@@]2(c3ccc(Cl)cc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)n1 962658623 DSWLFUDLWYGNIB-RRPNLBNLSA-N 457.961 4.982 0 1 JJAF COC(=O)c1cccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1Br 962954597 KJIDFELIIXYVKO-IBGZPJMESA-N 484.312 4.995 0 1 JJAF Cc1cc(C)cc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962962950 HXUWKVDSIQUQJC-WZHDTLIQSA-N 463.908 4.578 0 1 JJAF COc1cc(OC)cc([C@@]2(c3cncc4ccccc34)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963238496 ZKWNDZUASAKEDP-JDXGNMNLSA-N 491.547 4.691 0 1 JJAF C[C@H](c1cccc(NC(=O)c2c[nH]c3nccc-3c2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772579048 SXLXUDBUARGJTA-LJQANCHMSA-N 473.621 4.989 0 1 JJAF COc1cc(OC)cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772603300 FXMSJIAWXQAZPN-UHFFFAOYSA-N 479.621 4.617 0 1 JJAF COc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1O[C@@H]1C[C@H]2OC[C@H](OC)[C@H]2O1 1772625946 JIBJCRRXQHEKJX-ANULTFPQSA-N 496.322 4.736 0 1 JJAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(Cl)cc4)c3=O)noc1-2 1857534084 ZQUHYCBRBBBCIH-UHFFFAOYSA-N 478.936 4.542 0 1 JJAF COc1cc2nc(C)[nH]c(=N[C@H](C)c3cc(N)cc(C(F)(F)F)c3C)c2cc1O[C@H]1CCOC1 1857549982 IBCJEKPNJZBJNU-CJNGLKHVSA-N 476.499 4.619 0 1 JJAF O=C(Nc1cccc(OC(F)F)c1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 1857560258 ZVFPHQWZTIGSBV-UHFFFAOYSA-N 481.480 4.917 0 1 JJAF COCCOCCOc1c(OC)ccc2c1CCCC=C2c1cc(OC)c(OC)c(OC)c1 1857594505 DLWYSRIRURFLMK-UHFFFAOYSA-N 458.551 4.531 0 1 JJAF CC(=O)O[C@@H]1[C@H](Oc2c(C)cc3c(c2O)[C@H](C)CC[C@@H]3[C@H](C)CCC=C(C)C)O[C@H](C)[C@H](O)[C@H]1O 2356470374 YLRKCBMBJTUMPC-AAWGZXHMSA-N 490.637 4.841 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@@H]3[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@@H]2[C@]1(C)O 2356546237 FJBWUBWZSSBDEN-CMFKQXNVSA-N 486.693 4.785 0 1 JJAF CC(=CCCC1=CC(=O)N(CC(=O)O)C1)CCC=C(C)CCC[C@@H](C)C[C@]1(O)C=C(C)C(=O)O1 2356799015 TWNIZAVLGTZDSY-JIPXPUAJSA-N 473.610 4.681 0 1 JJAF Cc1c(CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2356844103 IAPPWNBGKAHJEC-UHFFFAOYSA-N 494.571 4.754 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2OC)cc1 770113 TZOYYZGYVHLXKU-BDYUSTAISA-N 473.573 4.568 0 1 JJAF COc1cc([C@H]2c3cc4c(cc3O[C@@H](Nc3ccc(C(=O)O)cc3)[C@@H]2C)OCO4)cc(OC)c1OC 1645449 JHSXJMVGOLVTFP-GGXLCCHDSA-N 493.512 4.738 0 1 JJAF C[C@@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 28523872 ZSTFXESXNAUVHS-WFCSWSGSSA-N 477.693 4.594 0 1 JJAF COc1cc(CNC(=S)N[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O 28881796 CPOXKNQPVSRCMK-OAQYLSRUSA-N 486.678 4.863 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN[C@@H](CCC(=O)O)CO4)no2)cc1Cl 43206426 UVIAJODDWDHGBX-KRWDZBQOSA-N 457.914 4.560 0 1 JJAF CCCCCN1CCC[C@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 45324881 GGJRPEPEPYWKFI-NRFANRHFSA-N 497.583 4.891 0 1 JJAF COc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4OC)cc3s2)cc1 66079528 DSXRPQADQIEFGZ-UHFFFAOYSA-N 493.610 4.974 0 1 JJAF O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cscn1 72182351 WOMBRMRRNYUIPZ-UHFFFAOYSA-N 453.564 4.545 0 1 JJAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccccc2Cl)CC1 73162704 WGPCIUBXQYFSNF-QHCPKHFHSA-N 497.010 4.857 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccccc1OCC 82210551 OQVJIUUGLMWVPG-PMZGJIOCSA-N 456.627 4.581 0 1 JJAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1 96905573 HUJMNEHLMLZMFW-LONASNIDSA-N 460.574 4.793 0 1 JJAF 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[C-]#[N+]c1cccc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)O2)C2(CCC(NCC(F)(F)F)CC2)C3)c1 201211615 XBQBUSCMLVRITR-XSIDSBFUSA-N 469.511 4.886 0 1 JJAF O=C1NC(=O)/C(=C/c2cnn3c(SCc4ccccc4)cc(-c4cccc(Cl)c4)nc23)N1 205030790 CRNCPYXWRABZJN-GRSHGNNSSA-N 461.934 4.522 0 1 JJAF O=C(NS(=O)(=O)C1CC1)c1cc([C@@H]2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216250995 FNYNRUPHGXVXGT-QDJPGJPLSA-N 483.552 4.766 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299874885 CBMYCNRSMCOXMQ-DZUUIYTKSA-N 452.570 4.588 0 1 JJAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc4ccccc4c3)C2)cc1 473122504 SOQUQUULZBJGPR-AREMUKBSSA-N 457.555 4.852 0 1 JJAF CNC(=O)c1ccc(-c2ccccc2)cc1O[C@@H]1CCN(C(=O)c2ccc(Br)s2)C1 473135517 IZYYKWDVLNAKBN-QGZVFWFLSA-N 485.403 4.831 0 1 JJAF COC(=O)c1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2n1 586964967 CFLRDLAUNFAHRV-UHFFFAOYSA-N 480.937 4.590 0 1 JJAF COc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cc1Cl 586976950 DCBOWKSXNCQGPM-NSHDSACASA-N 475.568 4.698 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc6ccccc6cc5[nH]4)nc3n2)cn1 587129087 BRSLCYBKSPALLT-UHFFFAOYSA-N 458.476 4.760 0 1 JJAF Cc1nc2[nH]c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2cc1Br 587140664 HXSMIVCOQOVSRX-MRXNPFEDSA-N 489.798 4.887 0 1 JJAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1 587183874 KJNHXYWSNKOEIL-LBPRGKRZSA-N 476.543 4.826 0 1 JJAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587408056 KVJCMHOGPXEDRN-UUPLDMHLSA-N 455.510 4.736 0 1 JJAF CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1[C@@]31Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435570 HEKGBHUCAOQNKY-SONOPUAISA-N 479.488 4.797 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579932 ARVVAJNTQZXJTA-XDFSXZEMSA-N 481.545 4.529 0 1 JJAF COC(=O)c1cncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1 587585535 FOYJOZLVVCXVNV-BVAGGSTKSA-N 453.450 4.944 0 1 JJAF Cc1c(C)c2ccc(OC[C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2oc1=O 587611979 SUKFXHGWPGYUPM-HOFKKMOUSA-N 458.466 4.915 0 1 JJAF O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2)n1ncc2ccc(Cl)cc2c1=O 587651368 IFYNNLDZUOBLRK-BBRMVZONSA-N 479.871 4.657 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587676186 CNVBOBGHVFDICM-ASSNKEHSSA-N 497.250 4.726 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3ccccc3Cl)CC2)N1 587693081 CLZZVHXAPFLABH-ZDUSSCGKSA-N 451.767 4.907 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(Br)c3c2OCCO3)N1 587853380 QNOAGKSDPLTKBP-KRTXAFLBSA-N 463.166 4.807 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(CSc2nncn2C)cc1 587863064 CAZFLAVJOAXBKL-UHFFFAOYSA-N 473.480 4.687 0 1 JJAF O=C(C[C@H](c1cccs1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1 653716376 YRMLKHSYNCWQNR-LJQANCHMSA-N 470.554 4.788 0 1 JJAF OC1C[C@@H]2CC[C@H](C1)N2c1nc(N2[C@H]3CC[C@H]2COC3)c2c(-c3ccccc3Cl)csc2n1 653762246 NYKMRAQXFNTNMY-JAYDDXHTSA-N 483.037 4.871 0 1 JJAF CCOc1nccc(I)c1[C@H]1c2ccsc2CCN1Cc1cccn1C 962370523 FOXGWUBGEQTCEC-LJQANCHMSA-N 479.387 4.633 0 1 JJAF COc1ccccc1[C@]1(c2ccc(CN3CCN(C)CC3)cc2)c2c(F)cccc2C[C@H]2CCCN21 963119785 ZKUVAUDLTZYKFF-MXBOTTGLSA-N 485.647 4.894 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCc1ccccc1)C(F)(F)F 963141909 LDPVSXCPIYMYHS-YWZLYKJASA-N 456.486 4.780 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(-c2ccc(Cl)nn2)cc1 963148042 OXNKVZOKTGYGAD-WMZOPIPTSA-N 472.954 4.589 0 1 JJAF CC/C(C)=C(\N)C[C@@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795477 GSBDTKMQNRYLMF-MWUDBCMESA-N 475.589 4.701 0 1 JJAF CC(=O)OC[C@]1(c2ccc(F)cc2F)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963819381 WLXDZDBYJSUODL-HHHXNRCGSA-N 462.496 4.978 0 1 JJAF CCN1CC(NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)CN1CC 1772611145 FQHRTJYNWKAUJD-FYWRMAATSA-N 481.604 4.543 0 1 JJAF CC1=C([C@@H](C)C(=O)NCCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857637359 LDRUHGDRKVLZSD-ZTAZLRCVSA-N 454.611 4.595 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@H](c1ccco1)[C@](O)(CCN(C)C)c1ccccn1 1857645144 CDXKDMIMPOKKSN-NOZRDPDXSA-N 496.405 4.965 0 1 JJAF O=C(Nc1ccc(Oc2ncnc3ccsc23)c(F)c1)c1nn(-c2ccc(F)cc2)ccc1=O 1857753501 UWIVBFDVXZYCOO-UHFFFAOYSA-N 477.452 4.560 0 1 JJAF COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CCN1CCCCC1)c1ccc(N(C)C)cc1 13661209 PZNDZUJPIAQEEO-NRFANRHFSA-N 450.579 4.884 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153906 VSOZMXRTXSLCOB-VFHOHQAYSA-N 496.966 4.689 0 1 JJAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O 26820790 GQJAVNFENAKQBP-NZQKXSOJSA-N 495.428 4.678 0 1 JJAF CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 26950943 NIEKLTBCTFTKSQ-ZLNRFVROSA-N 496.652 4.736 0 1 JJAF COc1ccc(/C=C\C(=O)O[C@H]2CCCC[C@@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 27557867 GZBHACGYBUCYHA-UGHBENGKSA-N 496.556 4.845 0 1 JJAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@@H]3CCN(Cc4ccccc4)C3)cc21 28245598 KKTSSEGXCGRMLE-ZRAZOOHCSA-N 465.597 4.917 0 1 JJAF CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@@H](C)c5cccc(F)c5)CC4)ncn3)cccc2s1 28702011 CBSJIXIPUARMRT-INIZCTEOSA-N 492.580 4.859 0 1 JJAF COc1ccc2c(c1)C[C@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 36351923 GIMYUPJVFIIFIM-JOCHJYFZSA-N 489.035 4.517 0 1 JJAF O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@H]2CCN(CC3CCCCC3)C2)c1 45202151 VLZCXWCIVHZNGQ-QFIPXVFZSA-N 476.042 4.525 0 1 JJAF O=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1 71330078 MWAWTCMUQLWGIQ-ZDUSSCGKSA-N 494.930 4.774 0 1 JJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82143289 UFAMBPSYINSIEW-UHFFFAOYSA-N 494.592 4.993 0 1 JJAF C/C=C(\C)C(=O)O[C@@]1(C)CCC[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 85594678 NSLGRCVBXGEWIB-UKKKGYNPSA-N 460.530 4.680 0 1 JJAF biogenic,in-vitro O=c1cc(COc2ccc(I)cc2)c2cc(Br)ccc2o1 103264170 YTIYQVMHQWQWRN-UHFFFAOYSA-N 457.061 4.739 0 1 JJAF O=C1NCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21 145452985 LYYQKJRWLVLMHC-UHFFFAOYSA-N 483.521 4.800 0 1 JJAF Cc1ccc(-n2nc(C3CCN([C@@H](C)C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145880598 IEUITAUDPCISCQ-FQEVSTJZSA-N 471.609 4.700 0 1 JJAF CCc1cccc(-c2ccc(N(CC(=O)N3CC[C@H](N)C3)C(=O)/C=C/c3ccccc3)cc2)c1 146161904 ANCHRWLPDXHYGX-CFWGEQFBSA-N 453.586 4.522 0 1 JJAF COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1[C@@H](C)c1ccccc1)CC2 169702356 TZYBLNLDVCJCKQ-HNNXBMFYSA-N 455.518 4.578 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCn2c(c(O)n([C@H]3C[C@H]3c3ccccc3)c2=O)C1 169724952 VRAGZVBBLPIIJU-UPVQGACJSA-N 466.541 4.799 0 1 JJAF CN1CCC[C@@H](Oc2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)C1 203006313 QPIATYCXQATIJY-LJQANCHMSA-N 486.580 4.561 0 1 JJAF CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC(F)CC5)cc4CC[C@H]3[C@H]12 205966252 STCAZOUTSRLMGA-YFGKGCBZSA-N 484.656 4.677 0 1 JJAF CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN(C)CCN(C)C)cc2)c(O)cc1O 299819929 BRINRGZLMPLOHC-UHFFFAOYSA-N 492.620 4.885 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc(Br)c(O)c3[nH]2)CC1 586955538 ZZBMORRWMCVCNU-UHFFFAOYSA-N 486.391 4.753 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c12 587039353 DEANZZAJPWHDHI-UHFFFAOYSA-N 450.589 4.659 0 1 JJAF Nc1ccnc2[nH]c(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)nc12 587120753 FRZBOXNDUMUTEZ-UHFFFAOYSA-N 474.244 4.698 0 1 JJAF Nc1ccc(-c2ccc3nc([C@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)cc1N 587169318 BJGCOJBTUHXJTR-RUZDIDTESA-N 487.560 4.601 0 1 JJAF CC(C)[C@@H](c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587198341 YXPJUHFZRJDBCB-SFHVURJKSA-N 469.485 4.822 0 1 JJAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587340283 UTMKZDFWYGLFKA-WFYDPGIFSA-N 460.505 4.819 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1coc3c(Br)cc(Br)cc3c1=O)O2 587374518 YPQVUHUFUSQUGN-MRXNPFEDSA-N 479.124 4.915 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450186 DWHIMHNOIWUKEX-LBAYOLQBSA-N 468.505 4.636 0 1 JJAF CCOC(=O)C[C@@]1(c2cccc(I)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587506426 PBBHTPVKBPJKEU-HSZRJFAPSA-N 490.337 4.984 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)cnn1[C@H]1CCCCO1 587540415 OJCVCAQIYRGFPZ-FGSXEWAUSA-N 471.307 4.753 0 1 JJAF O=C([C@@H]1CCCN(Cc2ccc(F)cc2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658584 PFBUPUSVXGGLFK-HXUWFJFHSA-N 459.496 4.894 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c(O)c1 587667399 LWHSMZKYNROTBL-UHFFFAOYSA-N 485.540 4.617 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc3c(c2)OCCO3)(C(F)(F)F)N1 587706414 PTQGKKXLIUSDNU-BIBXISHDSA-N 488.275 4.924 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CC(=O)O)cc12 587827297 KHTJWQCPNYPSNB-ZJWNCGCPSA-N 480.333 4.586 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc31)N(C)[C@H](C)C2 962634401 VMMVWDFHMPNKLX-NFXMZALSSA-N 494.632 4.986 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1ccc(F)c(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963143788 UXPIECDCTBEHHH-SANMLTNESA-N 475.564 4.813 0 1 JJAF CC1(C)COC(CCC[C@@]2(c3ccc(F)c(F)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)OC1 963234870 RDYANNNHJMVASV-CUBQBAPOSA-N 496.554 4.925 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(Cn1nnc(-c2ccccc2F)n1)c1ccc(Cl)cc1 963613224 URPLSFAZNMUWSS-DXPJPUQTSA-N 493.970 4.628 0 1 JJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCc2ccc(-c3ccccc3)cc2)nc1 1772589448 OZDGEEHMAUWKII-UHFFFAOYSA-N 461.591 4.554 0 1 JJAF c1cc2c(C3(c4c[nH]c5cc(C6=NCCN6)ccc45)CCCCC3)c[nH]c2cc1C1=NCCN1 1772598399 XRGQIVCHLZTDCP-UHFFFAOYSA-N 450.590 4.599 0 1 JJAF CC1=C([C@@H](C)C(=O)NCCN2CCCC2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857638697 QBIWNPDWGPXKKC-DUUOPTQWSA-N 466.622 4.739 0 1 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 95605406 NGIFXQKLPCUZKE-QFIPXVFZSA-N 481.681 4.921 0 3 JJAF CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)NC3CCCCC3)ccc1O2 777762 ZDEMTYVEVHXGME-AREMUKBSSA-N 475.633 4.744 0 1 JJAF COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCCCN1CCN(c2ccccc2OC)CC1 13586516 PLYHLYPSWLEDHS-RUZDIDTESA-N 465.638 4.580 0 1 JJAF O=C1NC(=O)[C@@H](Cc2ccc(OCc3nc4cccnc4n3Cc3ccc(Cl)cc3)cc2)S1 26823279 HGANQTZHGBMPLO-HXUWFJFHSA-N 478.961 4.606 0 1 JJAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCCC(C)(C)C)s1 28827396 CMGLQXSBGCUAAB-BEFAXECRSA-N 480.625 4.974 0 1 JJAF CCCCCC[C@@H](O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC 40447740 FGGZMWKYWUHDBI-BUPNWXMQSA-N 499.737 4.539 0 1 JJAF CCCCCN1CC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 45168067 CRSBRIPGJPFCGF-HXUWFJFHSA-N 483.556 4.501 0 1 JJAF CN(C)[C@H]1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 60325712 BBSVXLFIZJQQOV-HNNXBMFYSA-N 456.917 4.969 0 1 JJAF O=C1C(Cl)=C(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 64712227 GAQSHYJUOJWMDH-UHFFFAOYSA-N 471.171 4.793 0 1 JJAF COCCn1c(-c2cccc(O)c2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189594 OOPRVULKDZFCCJ-UHFFFAOYSA-N 458.349 4.807 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(F)cc1 95678789 KXTDYBDROYGOSG-IEOSBIPESA-N 490.619 4.983 0 1 JJAF CC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 103206426 XZZGBKMKJKCVDZ-UHFFFAOYSA-N 455.989 4.820 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)[C@H]1CC[C@@H](C2)N1 113222544 WWBGSJBKKOBYAB-PKOBYXMFSA-N 450.464 4.759 0 1 JJAF CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1 146521520 OBFIWRLCZRGWQQ-UHFFFAOYSA-N 486.532 4.974 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)[C@@H](C)n2nnc3ccccc32)[C@@H]1c1ccccc1 169332273 ORGSBWAQMNVUQS-IAGXWTBMSA-N 498.583 4.874 0 1 JJAF CC(=O)N[C@@H](c1nnc(CNC(=O)OC(C)(C)C)o1)c1nc2ccc(-c3ccccc3)cc2s1 206772044 JWJILLIBAVQMBD-FQEVSTJZSA-N 479.562 4.597 0 1 JJAF O=C(NS(=O)(=O)c1ccccc1)[C@H]1CC[C@H](c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)CC1 253634790 OGSCHRSUQSCGBL-WKILWMFISA-N 477.508 4.874 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(OCc3ccccc3)c2[nH]1 586935487 IFDWXMRFLVZBDT-NRFANRHFSA-N 467.616 4.915 0 1 JJAF O=c1c(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc(Br)cn1Cc1ccccc1 587006428 JRAJEQWPNWWLSF-UHFFFAOYSA-N 484.663 4.665 0 1 JJAF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)n1 587078880 CJBZJBXZGGNMJA-ZDUSSCGKSA-N 459.959 4.860 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cc(-c5ccc(F)c(F)c5)nn4C)nc3c2)cc1 587147835 BYBQPNQYONUHTB-UHFFFAOYSA-N 495.511 4.718 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1 587166479 SVBWJEYTCVGKOT-UHFFFAOYSA-N 483.594 4.700 0 1 JJAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360623 OSRQSMUBLZGRHP-AZGAKELHSA-N 482.529 4.558 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCOc4c(Br)cc(Br)cc41)[C@@H](C2)C3=O 587417054 ITFUILQKNAGQJQ-BUXKBTBVSA-N 466.125 4.646 0 1 JJAF O=C(O)Cc1cccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587605267 YQICUBSFDUJPHL-LSYYVWMOSA-N 452.462 4.925 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587679290 MVNWGXHYXLLHQV-VVVCHXIZSA-N 457.137 4.761 0 1 JJAF COCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587680204 UBSWJPKGEFGSKG-JEOXALJRSA-N 473.180 5.000 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(I)cc2)N1 587737552 FZWYEFORNAJDOF-BMLIUANNSA-N 460.128 4.991 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)N1 587767549 ROCHXAKTVMNOJQ-QYBDOPJKSA-N 495.440 4.929 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(Br)c(Cl)o1 587867443 ZFVHCUOOZOQTLD-UHFFFAOYSA-N 450.598 4.670 0 1 JJAF C[C@]1(c2ccccc2-c2cc(F)cc(C(=O)O)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962635832 KLLDCWXUCCVPFO-NTKDMRAZSA-N 489.421 4.952 0 1 JJAF Nc1cccc([C@]2(c3ccc4c(c3)OCCO4)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962691618 ACNSETCHZIBAMN-IDISGSTGSA-N 462.590 4.835 0 1 JJAF NC(=O)N1CCc2sccc2[C@@H]1c1c(Br)cc(F)c(Br)c1F 962718163 YRGQRNKYUQOTRD-CYBMUJFWSA-N 452.118 4.578 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(Cl)c(Cl)c2)(c2ncco2)N1 962967467 NIIOXNAZJDLSBK-AUUYWEPGSA-N 459.663 4.804 0 1 JJAF CCc1cccc2c([C@]3(C)N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cn(CC(=O)O)c12 963176501 IMRYOBQYOFNCPL-SBUREZEXSA-N 494.897 4.823 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cc(C)ccc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963733938 ZUBHWXDFPLFULY-RUZDIDTESA-N 472.516 4.990 0 1 JJAF COc1ccc(CCNC(=O)c2nc(C(C)C)sc2-c2ccc3c(c2)OCO3)cc1OC 1857580592 PEDREYJJPFWWJW-UHFFFAOYSA-N 454.548 4.652 0 1 JJAF CN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2356408125 VOFIVJDPXKUISD-PXDATVDWSA-N 460.574 4.562 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@]3(C)CO)[C@@H]2C1 2356727082 GJBQTSKOVSDEQG-IIJZNGHKSA-N 474.682 4.787 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@H]2C1(C)C 3823005 CRIDZJKECHTODK-HJAVCOCOSA-N 467.562 4.671 0 1 JJAF O=C(CCCCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O 26579822 LORWORVMBIJEFF-UHFFFAOYSA-N 467.305 4.918 0 1 JJAF N[C@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 28135674 ROPGIFWSWMTPPO-YADHBBJMSA-N 493.991 4.865 0 1 JJAF COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(C(=O)Cc1cccc(F)c1C(F)(F)F)CC2 28521313 LENSCARMPJQNHV-IYBDPMFKSA-N 479.518 4.514 0 1 JJAF C[C@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F 34891742 PRZKXLVWJJEFJH-HNNXBMFYSA-N 461.811 4.867 0 1 JJAF Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccccn1)Cc1ccccn1 35415773 NBYNPKUZSUQPFN-VCTRFXNDSA-N 478.644 4.757 0 1 JJAF biogenic O=C(N1CCCCC1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 36376046 LOOZCASRFRGQBE-GRKNLSHJSA-N 498.623 4.960 0 1 JJAF O=C(NCC1CCN(Cc2ccc(Br)nc2)CC1)c1cc(Cl)cc(Cl)c1 40953259 MAGNLAOYHNLIFZ-UHFFFAOYSA-N 457.199 4.793 0 1 JJAF COc1ccc2cc3[n+](cc2c1NCCCCOc1cccnc1)CCc1cc2c(cc1-3)OCO2 73196926 MRFANPAKFKPOJX-UHFFFAOYSA-O 470.549 4.754 0 1 JJAF Cc1nc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)oc1C 82221505 NGBLKLUIPLGSQJ-JOCHJYFZSA-N 453.546 4.784 0 1 JJAF CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1(C)C 84729718 CLKQZPRZINRQOP-UHFFFAOYSA-N 457.500 4.526 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)CC1CC1 95678474 LKZZFECXVBIFRU-LGVUCKNBSA-N 489.660 4.545 0 1 JJAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(C(C)C)cc3)O[C@@H]1CO2 95891973 JMFGDMZQRFGYAB-NMVJMZGASA-N 493.604 4.568 0 1 JJAF COc1cccc([C@@H]2c3c(ncn(CCCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)c1 102364159 DZBRGIZAAXRFFP-VWLOTQADSA-N 482.584 4.533 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 103280942 MYDRFYUMFFEPQM-GOSISDBHSA-N 494.564 4.870 0 1 JJAF COc1ccc([C@@H](C)Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)cc1 114298698 QJPZZPVLDOSKNG-QGZVFWFLSA-N 468.554 4.655 0 1 JJAF CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)N[C@H](C)C1=O 116614807 HYQWNQWOJIFRRP-CQSZACIVSA-N 482.499 4.816 0 1 JJAF c1cc2cc(-c3ccc(-c4nc5ccc(C6=NCCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1 143830484 URLQVZONOSPILZ-UHFFFAOYSA-N 473.584 4.858 0 1 JJAF O=C(C[C@@H](O)C(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 169711147 QTEIKHHDCPQIMO-HFJQGTKSSA-N 466.544 4.991 0 1 JJAF Cc1[nH]c2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3N(C)C(C)C)cc2c1C(=O)C(F)(F)F 201823813 LOLVWZFCFMWUBE-UHFFFAOYSA-N 494.481 4.856 0 1 JJAF Cc1cc(NC(=O)N2CC=C(c3ncc(-c4nnc(CO)o4)cc3C)CC2)ccc1C(F)(F)F 205062889 XXBPICIARJIUFX-UHFFFAOYSA-N 473.455 4.581 0 1 JJAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ccccn1 221050252 JRFLKSAMAYDDDH-DBVUQKKJSA-N 453.468 4.723 0 1 JJAF Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)NCc4ccccc4Cl)cn3)c2)cn1 299823418 DQBKVPLVVAOWKB-UHFFFAOYSA-N 460.925 4.803 0 1 JJAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586951188 KIMDEBCHAXCOTE-UHFFFAOYSA-N 495.508 4.637 0 1 JJAF O=[S@@](CCCc1nc2cc(Br)c(F)cc2[nH]1)c1ccc(Br)cc1 586957738 BALJSKDXPKNERV-QHCPKHFHSA-N 460.166 4.967 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(OC)nc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587054717 HWDHMPFGNKVBRA-GOSISDBHSA-N 459.333 4.838 0 1 JJAF O=C(COc1ccccc1-c1nc2cccc(I)c2[nH]1)Nc1ccccc1F 587153935 FPMYLFHJDWYPBL-UHFFFAOYSA-N 487.272 4.991 0 1 JJAF O=C(O)c1cc(Br)cc2nc(/C=C/c3cccc(I)c3)[nH]c12 587183706 HCKCYUKLQICFFY-SNAWJCMRSA-N 469.076 4.799 0 1 JJAF COc1cc(OC)c2[nH]c([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1 587202697 GACVBZMHPSKNAV-JOCHJYFZSA-N 489.528 4.681 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(F)ccc(Br)c32)[C@@H]1c1ccc(F)cc1 587331537 HTTOCPVSNIPIPV-VGOFRKELSA-N 472.241 4.639 0 1 JJAF Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O)cc(O)c1C2=O 587356455 PLWOSAVFKZLUJM-LITSAYRRSA-N 498.462 4.804 0 1 JJAF COc1ccc(I)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587570310 OILHGSZLYLSJMD-NQIIRXRSSA-N 474.250 4.708 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)c2ccccc2C1=O)c1ccccc1 587583572 TXZNCAMBTWGPHW-FUFSCUOVSA-N 477.472 4.546 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)OCCO3)(C(F)(F)F)N1 587706417 PTQGKKXLIUSDNU-YBTHPKLGSA-N 488.275 4.924 0 1 JJAF CCCc1cc2c(=O)n([C@H](C)C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)cnc2s1 587869723 QGOADARVWSOVTM-GFCCVEGCSA-N 491.495 4.598 0 1 JJAF Brc1ccc2c(c1)[C@@H](c1n[nH]c3ccc(I)cc13)NC1(CC1)C2 961751974 UGKFUPNINRDGSL-INIZCTEOSA-N 480.147 4.698 0 1 JJAF COc1cc2c(cc1[C@@H]1c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)O[C@@H](C)C2 962630802 PYOAVJNKSQIIQL-WVRMYWEISA-N 481.545 4.557 0 1 JJAF COc1cc2c(cc1OC)[C@](/C=C1\Nc3ccccc3OC1=O)(c1ccccc1)N(C)[C@@H](C)C2 962643448 XFWJJAABWUAOOJ-WJWHQELQSA-N 456.542 4.739 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(C3OCCO3)cc2)(C2CCC2)N1 962706206 WTYMYARXCZYBNU-OFNKIYASSA-N 465.443 4.533 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@H](c3ccnc(-c4ccc(OC(=O)c5ccccc5)cc4)n3)c3cccc1c32 963026012 NCMSXFBIPPXXCG-HRFSGMKKSA-N 476.536 4.506 0 1 JJAF COc1ccc([C@]2(c3cccc(OC)n3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963172907 OGSJACZNJSWPDW-CVDCTZTESA-N 492.881 4.662 0 1 JJAF Cc1ccc2c(c1)[C@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2CCC(C)C 963190098 WLXUBQHVRUMIRM-XXBNENTESA-N 480.914 4.902 0 1 JJAF Cc1cc(N2CCOCC2)nc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2ccco2)n1 1772638712 XOCWMPVKCKFKCN-UHFFFAOYSA-N 478.984 4.535 0 1 JJAF CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)c4ccc5ccccc5c4)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1857771695 QNCDCBSVJLLXBW-XUIYSJHMSA-N 486.608 4.861 0 1 JJAF C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)N1CCCc2ccccc21 3415127 SXXCEOGPXGCRBQ-KRWDZBQOSA-N 459.550 4.928 0 3 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207631 ZUYOVQZHQHZNJG-JKBKZWBZSA-N 451.325 4.644 0 1 JJAF CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCCN(CC)CC)cc2c1 6197792 BVJXKZOXHWCVNA-UHFFFAOYSA-N 494.705 4.708 0 1 JJAF CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 14827094 JZZJEBOMWXWTEY-DMXPUFHTSA-N 490.508 4.845 0 1 JJAF endogenous,in-man CO[C@](C(=O)NC[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F 27518905 MTGNVJNIHBKCLZ-BCHFMIIMSA-N 499.508 4.702 0 1 JJAF CN(C)CCCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1 28374473 MSQFNSFSIFBMMM-UHFFFAOYSA-N 455.002 4.983 0 1 JJAF O=C1OC2(CCC(N3CCC(Cc4cc(F)ccc4F)CC3)CC2)c2ccc3c(c21)OCO3 28380073 QDVCLALBZWXTJR-UHFFFAOYSA-N 455.501 4.957 0 1 JJAF O=C(Nc1cccc(F)c1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1 29047904 AVBZVRGTYICWDB-UHFFFAOYSA-N 475.157 4.616 0 1 JJAF CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)C[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O 29486806 SZGUXBIULYHVRY-VWLOTQADSA-N 484.545 4.766 0 1 JJAF O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1 40900931 KUNNDVWENYFGKD-QQZIBPAVSA-N 495.575 4.543 0 1 JJAF COc1ccccc1CNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 45320582 BNQPZDKPGGVVRA-UHFFFAOYSA-N 467.573 4.682 0 1 JJAF O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cncc(Cl)c1)[C@@H]2c1ccccn1 58603476 SIXBKAIRWHVOMO-OAQYLSRUSA-N 483.906 4.810 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2Cl)CN(C)[C@@]12C(=O)Nc1ccccc12 64559997 OCCFQVNBMSSLPG-ANFLZCCJSA-N 488.971 4.659 0 1 JJAF COc1cc(-c2nnc3n2CCCN3[C@@H](C)c2c(F)cc(F)cc2F)ccc1-n1cnc(C)c1 66103788 OCAMZWJBGSALAI-HNNXBMFYSA-N 468.483 4.836 0 1 JJAF CCCCNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073211 BERVJLRAEYHMDJ-MRXNPFEDSA-N 477.405 4.900 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2C[C@H]2CCCO2)cc1 82179846 IQHHXQROZGKDQA-JOCHJYFZSA-N 471.561 4.504 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82184920 JDEYSPXDFDIVDW-HXUWFJFHSA-N 477.952 4.724 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82210158 LCIYKTKAJKYAGD-DLGLWYJGSA-N 496.696 4.912 0 1 JJAF Cc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1 84731701 GDJPZHYIXIQJTH-UHFFFAOYSA-N 455.006 4.908 0 1 JJAF O=C1c2ccccc2C(=O)N1CCNCCCNc1c2c(nc3sc4c(c13)CCCC4)CCCC2 98082454 TYCXILOPPGHNJU-UHFFFAOYSA-N 488.657 4.742 0 1 JJAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)[C@@H]1CO 100141176 PFSMLMCPOSWJNQ-NOGASUSMSA-N 483.612 4.561 0 1 JJAF COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C 114432427 PLXXUMCDNICFNH-UHFFFAOYSA-N 477.557 4.751 0 1 JJAF O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccc(O)c(O)c1 115808045 MWCXOHJZHKGIIP-UHFFFAOYSA-N 463.471 4.678 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cccc(Cl)c3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 201237606 QOVBNTCTENGLMM-FNEQHPHYSA-N 451.998 4.899 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253660831 SFXSYZVVJJLJLE-PUYDCDOVSA-N 483.608 4.695 0 1 JJAF COc1cccc([C@@H]2[C@H](C)C[C@H]3CC(=O)N4[C@H](c5cccc(OC)c5)[C@H](C)C[C@@H]4CC(=O)N32)c1 254045436 JQAJBUSUMXSRCA-ZTLPMCGXSA-N 462.590 4.754 0 1 JJAF COc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12 261084908 CJHSJJVYZWFZSW-LIZUVYQKSA-N 451.530 4.831 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc3nc(C)ccc3c2[nH]1 586936902 OCWRDAOQFBPNFC-HXUWFJFHSA-N 454.621 4.809 0 1 JJAF Fc1cnc(Br)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc12 586999908 DHDHFWNCCVDHFK-OWOJBTEDSA-N 455.081 4.564 0 1 JJAF Brc1cnc2c(-c3nc4c(Br)ccc(Br)c4[nH]3)cnn2c1 587006131 IAZOHOHEEDAQPQ-UHFFFAOYSA-N 471.938 4.560 0 1 JJAF COC(=O)c1cc2nc([C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2cn1 587199383 DLQYDLIUEPJMMH-HNNXBMFYSA-N 456.502 4.686 0 1 JJAF CCOC(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587219908 PWDAYIYSHACJPR-FQEVSTJZSA-N 481.549 4.829 0 1 JJAF CCCOc1cc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2cc1Br 587259345 JWKQKVOCMNSCRU-KRWDZBQOSA-N 475.387 4.821 0 1 JJAF Cc1cc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C)c1O 587351845 JMFHRXZKQCRNPU-JYFHCDHNSA-N 450.462 4.973 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCC(C)CC3)nc3ccc(C)cn3c1=O)CC2=O 587484381 OIBCGVICJONFOB-JOCHJYFZSA-N 461.562 4.604 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OC 587537959 BZZZYVWOOLPJCF-NQIIRXRSSA-N 457.276 4.875 0 1 JJAF CCC[C@@H]1C(=O)N2CCCc3cccc(c32)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587587523 GUDUWSALQZVSEY-XCIGCYOISA-N 455.510 4.958 0 1 JJAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CSc1nncn1C 587611956 HWTKLAKEYUJIHR-ATIYNZHBSA-N 489.553 4.699 0 1 JJAF CC(=O)Oc1ccc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587682468 ZFDDHLSKOKSGTA-LZVRBXCZSA-N 457.137 4.900 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)cc12 587829082 VWFIYIMGQHSBOU-MCFWBGNESA-N 466.306 4.657 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN(Cc2ccccc2Cl)CC1 587861492 RIVYUUQLLPKYEH-UHFFFAOYSA-N 492.929 4.689 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2nc(C)cc2C)cc1 587868071 FUOMLUDHAKPURI-UHFFFAOYSA-N 455.440 4.523 0 1 JJAF Cn1c(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)o2)nc2ccccc21 962695623 IYIMXIAJKKALKJ-JXFKEZNVSA-N 459.399 4.680 0 1 JJAF Cc1ccc([C@@]2(c3cccc(C4OCCO4)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962729649 ISLRXRSKKDIGIS-BVAGGSTKSA-N 467.487 4.978 0 1 JJAF Cc1cc2c(cc1O)[C@]1(C[C@H](C)CC(=O)[C@@H]1CC(=O)c1ccc(Cl)cc1Cl)N[C@H](C(=O)O)C2 963513238 ZTCUCSJREZNEOF-AYFFJRLTSA-N 490.383 4.690 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(CN2CCOCC2)cc1)c1ccc(F)c(F)c1 963637482 SLIYIPRJIHEPSN-SONOPUAISA-N 494.582 4.640 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@]4(C)[C@H]([C@@H](C)C=CCC(C)C)CC[C@H]4[C@@H]3C[C@H](O)[C@@]2(O)C1 2356412738 YTZNMHGTJZDBQX-SLSXJECRSA-N 476.698 4.872 0 1 JJAF COc1ccc(C=CC(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccccc2OC)cc1OC 2356412986 JIHQTDJLIZESBR-SACAOSOOSA-N 451.563 4.621 0 1 JJAF CC[C@]1(C)C=Cc2c(cc(O)c3c2O[C@@H]2c4ccc(O)cc4O[C@@H](C(C)(C)O)C[C@H]2C3=O)O1 2356778613 ZLKSXUBCQTYLCK-HJVFIPAZSA-N 452.503 4.527 0 1 JJAF COc1ccc(OCCN2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3ncccc3C)CC2)cc1 61929164 WWEPSQACVRNURQ-MHZLTWQESA-N 477.580 4.534 0 3 JJAF CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)O[C@@H](C)[C@H]1O 64691692 MPMPOGJFRKACCV-RVEVSPIFSA-N 488.621 4.548 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCN1CCCC1 4152193 GOKHVKNKMMIDQG-IAPPQJPRSA-N 471.601 4.932 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4296739 YONKAZALLIKYHP-ZNCVFPSASA-N 496.966 4.689 0 1 JJAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)Oc3ccc(OC)cc3)C(=O)O)cc2)c1 13488333 MYZJETINDGSGDB-DEOSSOPVSA-N 491.544 4.678 0 1 JJAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NC3CCCCC3)C(=O)N12 15959652 JQDGAAZBELGTEK-QMHKHESXSA-N 456.546 4.685 0 1 JJAF biogenic CCN[C@H](O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O 28374379 QJTQVOBQRLAYTD-MRXNPFEDSA-N 458.889 4.593 0 1 JJAF CC(C)CN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1 28570109 XODDPWIIYBOAAJ-UHFFFAOYSA-N 475.494 4.693 0 1 JJAF CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 28817812 SBPSJQLYVXFZFV-AREMUKBSSA-N 477.649 4.987 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H](C)CC[C@]2(C)C(=O)CCC[C@H]21)OC(C)=O 29399438 CFAQHNXFFGIQEX-MGQYORNFSA-N 450.572 4.522 0 1 JJAF O=C1C[C@]2(CC[C@](O)(c3cccs3)[C@@H](C(=O)c3cccs3)C2)C(=O)c2ccccc2N1 31870999 CQMGSRFJXIRQCZ-GRFCFPJTSA-N 451.569 4.892 0 1 JJAF CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CC)CC1 40413871 NTOWRHQJSNSGLV-UHFFFAOYSA-N 488.419 4.925 0 1 JJAF CC1(C)[C@H](CC[C@H]2[C@@](C)(O)CC[C@H]3OC(C)(C)[C@H](O)CC[C@@]32C)C(CO)=CC[C@@H]2[C@@H]1CC[C@@]2(C)O 40767408 WWNUXCFWCRMYCN-IIOBYYNUSA-N 492.741 4.994 0 1 JJAF O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F 40847237 DQHARHQBVRLSQS-UHFFFAOYSA-N 462.209 4.524 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2 40938827 FMNSGIWMBXUZFQ-KRWDZBQOSA-N 455.961 4.850 0 1 JJAF in-vitro Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccccc5)CC4)c3n2)c1 49068322 BEHPFPYVKVKMJC-UHFFFAOYSA-N 469.589 4.547 0 1 JJAF COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NCCc3ccccc3)c2cc1OC 82127777 LEOUVVJHKXQGJN-UHFFFAOYSA-N 488.588 4.973 0 1 JJAF O=C(Cc1cnc[nH]1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 84634231 SAHRVWMBWCPLGU-DEOSSOPVSA-N 474.948 4.764 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2C2CCNCC2)c(Cl)c1 95581241 CBWYQUOPOCDODX-UHFFFAOYSA-N 485.418 4.905 0 1 JJAF COc1ccc(-c2oc3c(CC(=O)O)c(OC)ccc3c(=O)c2-c2ccc(F)cc2)cc1OC 103258714 MBULKSUOPDOGCI-UHFFFAOYSA-N 464.445 4.919 0 1 JJAF NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc(-c4ccnc(F)c4)cc32)c2nccn21 147750660 VTTLVOMLUUKPMB-HHHXNRCGSA-N 496.452 4.998 0 1 JJAF OCc1cc([C@H](O)CNCCc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)ccc1O 169351193 PXTHHNZHJUBWKP-XMMPIXPASA-N 461.389 4.669 0 1 JJAF NC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C(F)(F)F)nc3)ncc2Cl)CC1 211085525 MZYDUEWRHJEHIO-UHFFFAOYSA-N 461.875 4.590 0 1 JJAF Cc1noc(C)c1-c1ccc2c(c1)[C@](c1ccccc1)(N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)N2 219396166 LLCFEOUEEPVHJY-PIKZIKFNSA-N 488.588 4.753 0 1 JJAF COc1cc(-c2ccc(OC(C)=O)cc2)c(OC)c(OC(C)=O)c1-c1ccc(OC(C)=O)cc1 238736514 URTLNVPAJMHHMA-UHFFFAOYSA-N 464.470 4.814 0 1 JJAF COc1ccc(SC[C@@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c(OC)c1 254124693 KLFGZXRADWEFFQ-RBTNQOKQSA-N 495.641 4.822 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 299876905 GLEUOTUPXJLJLT-NGXZDTIWSA-N 454.611 4.654 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3c(Br)ccnc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171679 UKCDNFBAUJABEC-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF Cc1cnc(Cl)c2[nH]c(-c3cc(I)ccc3I)nc12 587178774 KYTPOWRAWRYVHZ-UHFFFAOYSA-N 495.489 4.796 0 1 JJAF Brc1ccc(Br)c2[nH]c(-c3cncc(I)c3)nc12 587184053 BSWRGUPQWXDWSU-UHFFFAOYSA-N 478.913 4.755 0 1 JJAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)c(Br)cc2[nH]1 587194602 WDTIMMFMKRQAHS-LBPRGKRZSA-N 476.213 4.605 0 1 JJAF Nc1ccc2c(c1N)C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332317 GCIPZMGDAXVNEU-CUBQBAPOSA-N 466.468 4.543 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCCN(S(=O)(=O)c4ccc(C)cc4)c4ccccc41)[C@@H](C2)C3=O 587450191 RXIBWNBRTJCZTN-CUNXSJBXSA-N 475.566 4.636 0 1 JJAF Cn1c(CO)cnc1SC[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507168 USEMFWPUBRQNRQ-VWLOTQADSA-N 452.551 4.583 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)cc1OCC1OCCO1 587539454 INCUIBLHDHLJHH-XUZZJYLKSA-N 499.313 4.609 0 1 JJAF COc1ccc(Br)c2c1[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546641 OZUCLFCVWXTKOI-OFNKIYASSA-N 453.288 4.967 0 1 JJAF COc1ccccc1/C=C1\N2CCC(CC2)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587588386 KJZKUQOCSDKDBP-XXFHKZNESA-N 455.510 4.868 0 1 JJAF Cc1cc(Br)c2ncc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)n2c1 587677458 ALNZEOYHPBVYTB-DYZYQPBXSA-N 453.153 4.930 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587679408 FWLIRZFOFHSBSR-XYZCENFISA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N)oc3ccc(Br)cc3c2=O)N1 587683631 OGJYZEAAGDLGCD-QPFGOUBPSA-N 482.147 4.663 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587711954 YURNXUAIPXGGAT-PRWKNARSSA-N 484.291 4.716 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)(c2cc3ccccc3oc2=O)N1 587741850 PKAWTELHBIXLOF-JXEAHUNGSA-N 457.343 4.548 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSCC(=O)O)(c2ccc(Cl)cc2)N1 587843422 HZTTZEPTKRMVIR-JEOXALJRSA-N 458.780 4.837 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)N1 587851361 WCIIKFQNFPLVBY-XTZNXHDOSA-N 481.214 4.717 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3nc(Cl)nc(N4CCOCC4)c3s2)N1 587858443 QPLQZKJYWZFQRD-QGHHPUGFSA-N 497.821 4.707 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 587861128 OHSSHSNRIUFFLY-UHFFFAOYSA-N 492.929 4.689 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1OC1CCCC1 962707304 PJSZALPMTJZZQK-NQIIRXRSSA-N 453.432 4.863 0 1 JJAF C[C@]1(c2ccccc2-c2ccc(C(=O)O)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967546 NPSPPTOPSRRAQV-NTKDMRAZSA-N 457.860 4.846 0 1 JJAF COc1cccc([C@]2(c3oc4ccccc4c3N)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962969221 PYIPGFFMNFOZED-CJAUYULYSA-N 484.886 4.846 0 1 JJAF CC[C@@]1(C2CCC(OC)CC2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963134731 CRNVYSMVRKEAJC-HRYTWTRCSA-N 452.595 4.795 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(F)c(Br)c2)N1 963179008 FMQBOQZHMNPEQJ-LSDHHAIUSA-N 452.629 4.949 0 1 JJAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCCc2ccccc2C1 1772634835 ZXXIWRWFOAPPJP-UHFFFAOYSA-N 464.516 4.739 0 1 JJAF O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1)N1CCc2ccccc2C1 1772645111 PHSVYUSBYGMFRL-UHFFFAOYSA-N 466.944 4.863 0 1 JJAF Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N2 1857612854 HJQIPOSHLZQDGA-PKTZIBPZSA-N 474.923 4.856 0 1 JJAF Cc1ncsc1C(=O)N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12 1857615856 SNONYMBXBZZEGE-UHFFFAOYSA-N 451.861 4.591 0 1 JJAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N2CCN(C)CC2)n1 1857640853 XHYLEDJYOQJNIS-UHFFFAOYSA-N 469.618 4.837 0 1 JJAF CCCCCC=CCC=CCC=CCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN 2356484347 QULMFYLWLOKODU-JOCHJYFZSA-N 475.563 4.572 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(CO)[C@H](O)[C@H](O)C[C@@]34C)[C@@H]2C1 2356727081 GJBQTSKOVSDEQG-HCOAWARFSA-N 474.682 4.787 0 1 JJAF COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NC2CCCC2)c1 8681891 XSUHYSPQNXYHDC-LEWJYISDSA-N 460.324 4.812 0 3 JJAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4051906 ODQKFXWYUCWHEG-WEYGHZABSA-N 487.959 4.697 0 1 JJAF COc1ccc(CCCOC(=O)[C@H]2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1 13441834 BGGHCNADTLCLJS-KJYSMBHJSA-N 484.637 4.713 0 1 JJAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)C)cc2)c1Br 13815577 BFXDKRQKGCLOJU-UHFFFAOYSA-N 484.397 4.984 0 1 JJAF Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)cn1 34717808 GVNZTMIFBDSOFE-QHCPKHFHSA-N 476.451 4.862 0 1 JJAF COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C 59719933 QJKUHFZXCZTBQE-RBJSKKJNSA-N 463.574 4.596 0 1 JJAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C1(Cl)CC1 68200611 ILMMVEMAIHKIAI-VMPITWQZSA-N 470.978 4.820 0 1 JJAF CC(=O)N1CCN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82159165 FSMANIDNEDIGLL-UHFFFAOYSA-N 497.643 4.884 0 1 JJAF C[C@@H](CNc1ncnc2c1nc(C1CC1)n2CCCCOC(=O)C(F)(F)F)c1ccccc1 82188897 BJOWSTYPBUFAGN-HNNXBMFYSA-N 461.488 4.805 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2ccccc2OCc2ccccc2)C1 82219658 PMQAZKHCIXDFOO-ISKFKSNPSA-N 484.662 4.535 0 1 JJAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)CCCCN(C)C 84712707 ULFOZQQOTRDAQL-UHFFFAOYSA-N 484.666 4.790 0 1 JJAF O=C(NCc1ccc(F)cc1)[C@H](CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1 96913536 RSDRRZSLZAUPDY-MHZLTWQESA-N 460.593 4.737 0 1 JJAF Brc1cnc(Nc2ccccc2I)nc1Nc1cc(C2CC2)[nH]n1 138192420 RYLLPSCDUBIPHH-UHFFFAOYSA-N 497.138 4.931 0 1 JJAF FC(F)(F)[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1 140521491 HMXNJXIHQSSEJY-FQEVSTJZSA-N 482.514 4.574 0 1 JJAF O=C(O)c1cc(-c2cccc3ccccc23)c2nc(N3CCOCC3)nc(-c3cccc(O)c3)c2n1 143083064 FCJSEXLSCWRQCK-UHFFFAOYSA-N 478.508 4.752 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](CO)(Cc5ccc(F)cc5)C4)cc23)ccn1 149336972 PRIQHVHPBJKELZ-NEKDWFFYSA-N 472.564 4.966 0 1 JJAF O=C(C#Cc1ccc(-c2nnc(CO)o2)cc1Cl)Nc1ccc(C(F)(F)F)c(Cl)c1 149641057 VMFOKQXCURPSHM-UHFFFAOYSA-N 456.207 4.545 0 1 JJAF O=C(NC[C@H](c1cnc(C2CC2)nc1)N1CCC(F)(F)CC1)c1cccc(Cl)c1Cl 207676827 OUFADCNRRLYFLU-QGZVFWFLSA-N 455.336 4.863 0 1 JJAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CC(c3ccccc3)(c3ccccc3)C[C@H]2C1 253632967 FKDOUOQXDBGJMU-FCHUYYIVSA-N 476.020 4.884 0 1 JJAF COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261166963 SCQDBDNXLLRSGY-HMXCVIKNSA-N 488.076 4.983 0 1 JJAF C[C@H](CC(=O)[C@@H](O)C(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC[C@H](O)C4(C)C)CC3=CC[C@]12C 299819160 BLFKBZDMCGJGMK-GDKAECDTSA-N 484.677 4.699 0 1 JJAF O[C@@H](CCn1cc(-c2ccc3ccccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1 473103005 NABRVDOPGSXUEG-QFIPXVFZSA-N 496.442 4.978 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cnc(Cl)cc5[nH]4)[nH]c23)cc1 586952389 COTITFNVALSHBB-UHFFFAOYSA-N 453.911 4.569 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c12 586999325 ZKKZDSNKRMUYHK-UHFFFAOYSA-N 486.391 4.822 0 1 JJAF CCCn1cnc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc(Br)c21 587005459 WUEQJUBSRPQJDE-UHFFFAOYSA-N 453.388 4.504 0 1 JJAF Clc1cnn2c(-c3nc4ncc(I)cc4[nH]3)cc(-c3ccccc3)nc12 587081275 MAUSVEDWSIWSRC-UHFFFAOYSA-N 472.677 4.593 0 1 JJAF O=C(NCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)OCc1ccccc1 587228637 VNOAFDKPECOXFW-UHFFFAOYSA-N 458.234 4.693 0 1 JJAF Cc1nc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)nc2cc1Br 587238308 BXXWCDIDRFJUSE-HCQWSFJTSA-N 465.392 4.584 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc2O1 587332776 RYIILUKPATXBFX-XUZZJYLKSA-N 452.821 4.800 0 1 JJAF NC1CCN(CC[C@]2(c3ccc(Cl)nc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587336585 YYOKYPQARSZGII-AHKZPQOWSA-N 495.982 4.647 0 1 JJAF COc1ccc2c(c1Br)CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548720 VIOWZDRQYKXOHB-XXBNENTESA-N 453.288 4.967 0 1 JJAF Cc1nc(CNC(=O)OC(C)(C)C)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581941 XXASIKPJGAZOEZ-CUNXSJBXSA-N 476.529 4.997 0 1 JJAF CCOC(COc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)OCC 587593356 ITILPBQVCXRAON-BVAGGSTKSA-N 450.487 4.873 0 1 JJAF CCOC(=O)c1c(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)sc(C)c1C 587609796 AGRHXSBAWAPXNO-HFZDXXHNSA-N 495.553 4.996 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)NCc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587669207 GNUUJJHLFWHKMW-UHFFFAOYSA-N 488.613 4.547 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587698408 VHBRDGKRXYIYOT-SBKAZYGRSA-N 489.168 4.805 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F 587724003 DEYOMBUANLMGKT-XUSGNXJCSA-N 454.311 4.769 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587745613 WZAHEOACTNJMQE-XMHCIUCPSA-N 470.342 4.868 0 1 JJAF COCCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587751806 ZBJBKVLTFJDRTB-HKZYLEAXSA-N 459.400 4.658 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587788259 UBWZZKWOEDDDBE-UHFFFAOYSA-N 489.406 4.951 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCn1cc(Br)c(C)n1 587861482 RAHVMCOVDZMXTP-UHFFFAOYSA-N 457.250 4.575 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)nnc1-c1ccncc1 653730547 RLIMJSGHBMXEDY-GHTZIAJQSA-N 488.583 4.589 0 1 JJAF O=C(O)CC[C@]1(c2ccc(Cl)cc2Cl)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696087 KABVURBNVLSDOZ-VQIMIIECSA-N 480.241 4.859 0 1 JJAF CC(C)c1nn(C)c2c1[C@]1(NCC2)c2ccccc2C(=O)[C@H]1c1ccc(Br)cc1 962922934 SGPPUWKBKDTALU-YKSBVNFPSA-N 450.380 4.675 0 1 JJAF COc1ccccc1-c1ncc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cn1 963154739 MEULKWPBPUHZQY-SANMLTNESA-N 496.567 4.540 0 1 JJAF CCOC(=O)CCCCC[C@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963215044 ARXFDDCWRZSGGO-SHQCIBLASA-N 482.527 4.869 0 1 JJAF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C(C)C 1772620616 XSSFOHLZKGQRET-UHFFFAOYSA-N 488.556 4.676 0 1 JJAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1 1772648879 WZURGVRBEYPRKO-NRFANRHFSA-N 482.609 4.710 0 1 JJAF COc1cc2ncnc(C3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)c2cc1OC 1857615629 QHYHVIXESYLRQS-UHFFFAOYSA-N 461.440 4.565 0 1 JJAF COc1cccc(Nc2cc(N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)ncn2)c1 1857629463 UNCHORTZPXGSIB-UHFFFAOYSA-N 473.364 4.890 0 1 JJAF COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC 1857642278 BJBRZZQBAKRNIU-GMAHTHKFSA-N 478.976 4.786 0 1 JJAF CC(=O)c1c(OCCCCN2CCN(c3ccccc3Cl)CC2)ccc2c(C)cc(=O)oc12 1857645125 XRDBQRQSBBCGOH-UHFFFAOYSA-N 468.981 4.939 0 1 JJAF Cc1ncn(CC2CC2)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1 1911580023 XPEPWRISQNLKRL-FXAWDEMLSA-N 462.516 4.890 0 1 JJAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CCCNC1 1911586902 PYEXJMBGOSOZHC-INIZCTEOSA-N 469.994 4.705 0 1 JJAF CO[C@H]1c2c(c(C)cc(O)c2C(=O)c2c(O)ccc(CC=C(C)C)c2O)OC[C@H]1C(C)(C)OC 2356407735 IVWVFCBVDPCALQ-WGDIFIGCSA-N 470.562 4.973 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C)O1 2356463847 OUXKQUWVLAYRTJ-JYIDQRJXSA-N 490.725 4.891 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3[C@@H](CO)[C@@H](O)CC[C@]34C)[C@@H]2[C@@]1(C)O 2356469042 ZHRYALQUFFGHDM-FOXISIRGSA-N 474.682 4.787 0 1 JJAF COc1cccc([C@H](C(=O)NCc2ccccc2)N2CCN(c3cccc(C)c3C)CC2)c1OC 95568200 OOWCIYSHWRDTIP-HHHXNRCGSA-N 473.617 4.500 0 3 JJAF CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21 592765 BOLITTSKJVCYEH-UHFFFAOYSA-N 482.540 4.942 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4310626 LCUCNKQNWWGGBU-ICDZXHCJSA-N 454.567 4.568 0 1 JJAF CN(CCOc1ccc(C[C@H](Nc2ccccc2[C@H](O)c2ccccc2)C(=O)O)cc1)c1ccccn1 12358070 YQQOGGKMMZWNAV-LMSSTIIKSA-N 497.595 4.786 0 1 JJAF CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 15956367 XJIKKARQPRAJHY-DLUDVSRJSA-N 461.514 4.981 0 1 JJAF biogenic CN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4ccc(C(C)(C)N)cc4)n3)cc2)CC1 22449279 YDKJOUUUDAWZQE-UHFFFAOYSA-N 465.045 4.524 0 1 JJAF CCOCCN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21 28655796 JIFNMQWJVMHZSY-UHFFFAOYSA-N 492.576 4.586 0 1 JJAF C[C@@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@@H](C)O)c3)[C@H]3[C@H](CCCCCO)SC[C@H]32)c1 28768714 YAVVBUPIJGQGPK-QNJZRNLLSA-N 498.689 4.636 0 1 JJAF O=C1NC(=O)[C@H](Cc2ccc(OCCc3oc(-c4ccccc4)nc3Cc3ccccc3)cc2)O1 29337724 WLUCKNVHXOCATF-VWLOTQADSA-N 468.509 4.731 0 1 JJAF Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 33738574 ZBFPZTIBQSFXMD-JOCHJYFZSA-N 475.541 4.890 0 1 JJAF O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2)nc1 34803917 MKSDWTDTNLUZFE-UHFFFAOYSA-N 494.470 4.916 0 1 JJAF O=C(O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(CCc3ccccc3)c(=O)n2n1 34820323 MXXOKCDSPDNFCA-UHFFFAOYSA-N 465.509 4.752 0 1 JJAF CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 35833483 ZCGVSDXRFDWUEC-QFIPXVFZSA-N 457.578 4.823 0 1 JJAF Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NC3CCCC3)nc21 45167484 AIYBCPFPGOKECJ-XMMPIXPASA-N 454.578 4.868 0 1 JJAF CC[C@H](NC(=O)c1c([S@@](=O)CC(=O)N(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 66079245 VWXARBOUAOHYNT-RJVOLCHMSA-N 499.636 4.979 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2c(Cl)cccc2Cl)C1=O 66112013 PPOUMIDOGCUKAM-AVRDEDQJSA-N 456.373 4.958 0 1 JJAF CNC(=O)c1ccc(Cl)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 72107386 WMGLBPVBWOFKHH-UHFFFAOYSA-N 497.723 4.779 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCC3CCCCC3)c2cc1OC 82125409 RTRZAFQKZSAREA-UHFFFAOYSA-N 461.610 4.966 0 1 JJAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC 82143201 ZLONJDHOXRNOPU-OXQOHEQNSA-N 468.598 4.832 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 95688795 UBWMIYXJQVYFAA-GOHWNWGWSA-N 499.627 4.571 0 1 JJAF CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C=O)c3nc-2c1O)C(=O)C(F)(F)F 100729433 KDXPYRURPGRVJT-OAQYLSRUSA-N 497.473 4.598 0 1 JJAF COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc([S@@](C)(=N)=O)cc1 103067844 FZGYCYMUGOQSDF-YTTGMZPUSA-N 493.372 4.937 0 1 JJAF Cc1ccc(-c2cc(NC(=O)c3cnn4cc(Br)cnc34)n(-c3ccc(C)cn3)n2)cc1 143369733 MJUYCWSJTLXTLZ-UHFFFAOYSA-N 488.349 4.609 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 145700930 QIAVMTWNHWVYDD-AWEZNQCLSA-N 495.498 4.698 0 1 JJAF CC(=O)n1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccccc3)csc21 146378440 HVLQOYRIEUCSPI-UHFFFAOYSA-N 452.624 4.754 0 1 JJAF CCCOc1ccc(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148555977 CUUCFWXHVBEGJQ-HXUWFJFHSA-N 488.556 4.689 0 1 JJAF COc1cccc([C@H]2NC(=O)C/C=C/[C@H](C)[C@H](c3cccc(OC)c3)NC(=O)C/C=C\[C@H]2C)c1 169338408 DMHWWIFBXKPQHS-NDSINDHSSA-N 462.590 4.897 0 1 JJAF Cc1nn(C)c(CC(C)C)c1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl 199947177 OZIJEBQQHROWSH-UHFFFAOYSA-N 455.205 4.797 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H](O)[C@H](C)[C@@H]1C)OCO3 210795954 JTLHKPZZCOQRTA-KDCTWVFQSA-N 498.528 4.698 0 1 JJAF COc1cc2c(c(CC=C(C)C)c1OCC=C(C)C)O[C@H]1COc3cc4c(cc3[C@@]1(O)C2=O)OCO4 238788921 ZIBCRIPVTQFOIK-CUBQBAPOSA-N 494.540 4.502 0 1 JJAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C4CCCCC4)CC3)C2)c2cc(C(F)(F)F)ccc21 261080427 BPTIGDWWEZBMFT-RVWIWJKTSA-N 491.602 4.944 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C 299813005 MUUQATOBEVXSBH-QOFPGUPISA-N 482.573 4.561 0 1 JJAF CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(N)c2)[C@@H](C)C1 299834083 TYJASDHOHFPKNE-ZDGQEMPXSA-N 463.666 4.520 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 299876906 GLEUOTUPXJLJLT-WVQWTBLQSA-N 454.611 4.654 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(Cl)c(Cl)cnc3[nH]2)CC1 586955510 ZNWKCPMJWQUASR-UHFFFAOYSA-N 461.374 4.986 0 1 JJAF O=C(O)Cc1c(-c2ccc3c(c2)OCCCO3)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990420 FCCFHLYGZRVUOI-UHFFFAOYSA-N 453.450 4.607 0 1 JJAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cs2)cc1 587014611 UVPNVMXRUZPJFM-UHFFFAOYSA-N 486.575 4.871 0 1 JJAF CCc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172954 OJWARHQEXQLVMV-QGZVFWFLSA-N 459.569 4.899 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(-c3cc(I)ccc3Cl)nc1-2 587182144 ACMKPBWWOCMUQL-UHFFFAOYSA-N 458.996 4.902 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1ccc(C)cc1 587205423 ADXIQWSRERSJLE-HNNXBMFYSA-N 456.262 4.952 0 1 JJAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)c(Br)cc3[nH]2)CCC(=O)CC1 587235757 RJCXGGUUBKRWPU-UHFFFAOYSA-N 487.192 4.951 0 1 JJAF CN1CCO[C@H]([C@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587331390 PMCCKSUGLXYXAU-GSLIJJQTSA-N 467.924 4.770 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)CC[C@H]1C(=O)OCC)CC2=O 587477311 XMICMXDKHAKNMG-WXVAWEFUSA-N 451.563 4.524 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Br)cc1)c1ncc[nH]1 587544904 LFCOUOOQUWDPFZ-CVDCTZTESA-N 463.287 4.783 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1I 587567254 CKXMMKFHPTXDFA-NQIIRXRSSA-N 474.250 4.708 0 1 JJAF CS(=O)(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607370 MDEQQFWYHVMJQD-SIKLNZKXSA-N 479.337 4.601 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587678635 KURRFEHFXIUGGN-XYZCENFISA-N 457.137 4.761 0 1 JJAF Cc1cc2ncc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)n2cc1Br 587685898 UOLHJQXFULYSSW-MGNBDDOMSA-N 453.153 4.930 0 1 JJAF COC(=O)C[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715209 XGXDYKRNXYFHON-JEOXALJRSA-N 460.265 4.948 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)N1 587759569 GMWLCQACDMNJGL-MQNRADLISA-N 479.349 4.662 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587825150 GCVIGCFSZHZYNN-YYUOZPCZSA-N 466.306 4.657 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccccc2I)NCCc2cc(C)c(F)cc21 962090204 HFXKEZDANGXOSS-JOCHJYFZSA-N 481.349 4.861 0 1 JJAF COc1cc2c(cc1OC)[C@](c1ccc(Br)cc1)(C(C)(C)n1cncn1)N(C)[C@H](C)C2 962618750 DOHSOHJLNKTAFC-VOIUYBSRSA-N 485.426 4.613 0 1 JJAF COc1cccc(-c2nn(C(C)(C)C)cc2[C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962635074 OHKDYBWKGCPOPN-IFMALSPDSA-N 489.494 4.901 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CCC2OCCCO2)(c2ccccc2-c2ccccc2)N1 962907670 IFBCDIPGBPAUKM-LBNVMWSVSA-N 461.533 4.878 0 1 JJAF Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N(C)C)c12 1772597358 GEBARAXEZRXOCG-MRXNPFEDSA-N 485.585 4.570 0 1 JJAF CN1CCC(n2cc(Nc3nccc(-c4c(-c5ccc(F)cc5)nc5ccccn45)n3)cn2)CC1 1857581823 VUOAXAHIJCBDBB-UHFFFAOYSA-N 468.540 4.804 0 1 JJAF O=C(CCn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21)Nc1nc(-c2ccccc2)cs1 1857746775 DMFWDFYXPIVADR-UHFFFAOYSA-N 486.597 4.989 0 1 JJAF CC(=O)O[C@@H]1C[C@@]2(C)C=CC[C@@]3([C@H](O)CC[C@](C)(C4CCCCC4)[C@@H]13)[C@@]2(O)CCC1=CC(=O)OC1 2356354993 CFVXFEGNHCDLIS-AEHWOCGISA-N 486.649 4.626 0 1 JJAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccc(Cl)cc2)=NO1 13660438 UXYLBGKCERVWEP-SANMLTNESA-N 494.906 4.886 0 3 JJAF Cc1nc2nc(SCc3cc(=O)n4c(C)cccc4n3)nn2c(C)c1Cc1ccccc1Cl 3038430 UZHVGFGXXYSKMP-UHFFFAOYSA-N 476.993 4.594 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2OC)cc1 4076013 TZOYYZGYVHLXKU-VPUSJEBWSA-N 473.573 4.568 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCc1ccccc1F 4296713 OKAXUIJRJGLKAZ-XNMGPUDCSA-N 492.547 4.692 0 1 JJAF O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccccc2F)cc1 13194641 VJWWYKWLEPMNKD-JOCHJYFZSA-N 465.864 4.889 0 1 JJAF CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2 13473405 MNDFDHZJDKQKOP-SANMLTNESA-N 474.465 4.951 0 1 JJAF COc1cccc(NC(=O)c2ccnc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)c2)c1 20320385 HPNWBAAVRCIAJK-UHFFFAOYSA-N 493.007 4.571 0 1 JJAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@@H]1C1=CC=CN(C(=O)Oc2ccccc2)C1 27730004 UIWGQRASZOTANU-COUQNMRISA-N 466.534 4.921 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28229795 UQGPJYWACBZPQQ-UHFFFAOYSA-N 471.388 4.887 0 1 JJAF Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc4c(c3)OCO4)n2)cc1 34753277 OYUMKIMOEUHNPB-UHFFFAOYSA-N 459.481 4.592 0 1 JJAF CN1CCN(c2ccc3c(c2)c(S(=O)(=O)c2cccc4ccccc24)nn3Cc2ccccc2)CC1 64447577 PHIUWTVCJVASIJ-UHFFFAOYSA-N 496.636 4.822 0 1 JJAF CC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1 66074579 TXTATRPTHNQBJC-KRWDZBQOSA-N 461.437 4.766 0 1 JJAF COc1cc([C@H]2C3=C(COC3=O)Nc3c2ccc2ccc(O)cc32)cc(Br)c1OC 71281637 ILIWWZMKWVRJHF-LJQANCHMSA-N 468.303 4.693 0 1 JJAF O=C(c1cccs1)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1 72136287 KXYYTQSPIIGMJY-VSKRKVRLSA-N 482.968 4.989 0 1 JJAF O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1 73402686 ONJKSDCNRSWJLK-UHFFFAOYSA-N 472.314 4.791 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82212519 AMQGLJRZFDYMME-YKTLTYGLSA-N 496.692 4.809 0 1 JJAF CC1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1 95553920 HDDJOFHRBWQZEY-QFIPXVFZSA-N 466.796 4.691 0 1 JJAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)C2)c(=O)[nH]c1=O 95578585 JSQCTKVQHZBGSD-KRWDZBQOSA-N 460.361 4.781 0 1 JJAF O=C(O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 95602577 OLYPDRDSGDIZAO-UHFFFAOYSA-N 487.600 4.773 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccc2F)O3)cc1 95729161 BGBNYPAXZACODN-IZVMNLJQSA-N 491.607 4.548 0 1 JJAF COc1cc([C@@H]2c3cc4c(cc3/C(=C(/C)C(C)C)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 103022455 VJISICLDQUYFRS-XDWJJKRMSA-N 466.530 4.805 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H](C)c1cccnc1)CC2 144123547 NQAWUDQCFAEWTE-KRWDZBQOSA-N 462.521 4.602 0 1 JJAF CC1(C)CCOc2c(F)cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21 169702656 RZLJABPSFASNLF-UHFFFAOYSA-N 468.525 4.575 0 1 JJAF CC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1 207216447 AQLVNFYJDCDILG-SFHVURJKSA-N 457.452 4.557 0 1 JJAF COCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ncccc3F)cc2[nH]1 218690904 VOVIUXFKWUCSDA-UHFFFAOYSA-N 467.888 4.710 0 1 JJAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3ccc(C(F)(F)F)nc3)cc2F)cn1 224759656 SJEGECCAKKVCTQ-UHFFFAOYSA-N 489.454 4.747 0 1 JJAF O=C(NCc1cnc2scc(-c3ccc(Br)cc3)n12)Nc1ccc2c(c1)OCO2 299835084 KGZIOSIWUGENOH-UHFFFAOYSA-N 471.336 4.876 0 1 JJAF NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 299862669 KAFJTSSTWSGBPY-UHFFFAOYSA-N 461.421 4.862 0 1 JJAF COc1cccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCC[C@H]32)c1 473094005 UUBFQGVOWRHYTF-OAQYLSRUSA-N 473.602 4.562 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5C[C@]56CCc5ccccc56)[nH]c4c3)cc2)CC1 586889344 MQNWIPDOKQMKIH-NEEKEDPPSA-N 491.639 4.934 0 1 JJAF Cc1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2c1 586951642 SIXKCLMIMKTXDD-UHFFFAOYSA-N 485.201 4.504 0 1 JJAF COC(=O)c1cc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2cn1 587112787 ZLIHJSLBCMBHFT-UHFFFAOYSA-N 496.367 4.659 0 1 JJAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cccc(I)c2[nH]1 587168422 VOIOZDZZBFTBPL-OAHLLOKOSA-N 450.255 4.676 0 1 JJAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336333 MUVJIFVLURAQEL-XNMGPUDCSA-N 461.489 4.941 0 1 JJAF COc1ccc([C@@]2([C@H]3CCCN3C(=O)OC(C)(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587395940 PKUARQPVZGRIJB-ATIYNZHBSA-N 452.551 4.846 0 1 JJAF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1[nH]c(C)c(C(=O)OC)c1C 587628719 YAXPLOJJKUSINH-UHFFFAOYSA-N 490.356 4.955 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)CN3CCC(C)CC3)c(=O)c3ccccc23)c(O)c1 587667853 SLDQDARAZXARKU-FQEVSTJZSA-N 476.621 4.624 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cccc(NC(C)=O)c3)c(=O)c3ccccc23)cc1OCC 587668587 AOTCKXPUMSQGFI-UHFFFAOYSA-N 471.513 4.508 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Br)cc(Cl)cc12 587678074 BKYPDNOBIUXWOY-BWKAKNAASA-N 474.555 4.734 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587692560 BIBZKPSFWUCOCT-QKVFXAPYSA-N 468.750 4.807 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587697690 SVJGABVFCLCZJY-SBKAZYGRSA-N 489.168 4.805 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587698401 VHBRDGKRXYIYOT-CFMSYZGJSA-N 489.168 4.805 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(N)c2)(c2ccc3c(c2)OCCO3)N1 587745624 JYZRXHYKQZGVAJ-JBEBIEQOSA-N 469.354 4.768 0 1 JJAF CCOC(=O)C[C@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587760483 KKJJHXQTVDHUSA-LZDHAAFVSA-N 499.421 4.528 0 1 JJAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793861 NVWSKHWOJNTSFR-IVZQSRNASA-N 450.348 4.658 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@]2(CC(=O)O)c1ccccc1 587826535 HWIRHJQJUJSAQA-BUNUKWNGSA-N 494.360 4.975 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cccc(C(=O)O)c12 587826681 LHOUACZRVOCJAH-YYUOZPCZSA-N 466.306 4.657 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)N1 587838921 DZRTXIWOJWMLND-DMZKTXOQSA-N 493.398 4.722 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C 587868240 JHSGXZFVDSGRJD-HNNXBMFYSA-N 456.465 4.552 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3ncco3)(c3cc(Cl)ccc3Cl)N12 962644494 REDCAISYVCDGPP-RPWUZVMVSA-N 468.340 4.920 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cc(F)cc(Cl)c2)(c2cccc(C3OCCO3)c2)N1 962927110 ZPSHFMMMDJFSIE-OFVILXPXSA-N 471.887 4.554 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(CN2CCC3(CC2)OCCO3)c1)C1CCC1 963606576 IILVTULCMOUCJK-JRPXNJEYSA-N 492.660 4.621 0 1 JJAF CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)n(CC(F)F)c4cnccc43)CC2)[C@H]1c1ccccc1 1772619560 SRCCKBMXMULACX-SPEDKVCISA-N 470.520 4.919 0 1 JJAF COc1ccc(Nc2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3n2)cc1 1857572209 UJDXJLOIASLBOS-UHFFFAOYSA-N 451.504 4.700 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC(=O)[C@]23C)O1 2356588248 MXZGMXMCQLDJMK-FYHPFWPUSA-N 488.709 4.645 0 1 JJAF CC(C)(C)OC(=O)N[C@H](C[C@@H]1CC=CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356856158 RXWQNGBYGFGPSM-GAJHUEQPSA-N 478.545 4.892 0 1 JJAF COc1ccc2cc(CNCCOCCOCCNCc3ccc4cc(OC)ccc4c3)ccc2c1 5922882 POCHMWHPMRYMTC-UHFFFAOYSA-N 488.628 4.923 0 3 JJAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2ccccc2Cl)no1 61905357 GUCYXHDPOAKSSO-GOSISDBHSA-N 469.973 4.979 0 3 JJAF COc1cc(CCC[C@H]2SC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C 1485451 VSQBRHCOFQIKSC-OAQYLSRUSA-N 452.532 4.912 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=O)NC)CC(C)(C)O2 2488216 JAIJJQQFEHJLFS-JOCHJYFZSA-N 455.574 4.842 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c(OC)c1OC 4050766 PGYPFIWCHIUYFS-DQLWACAZSA-N 478.520 4.821 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)ccc1O 4146911 VJTDXLDFXVLRFL-PHKAQXKASA-N 471.550 4.586 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153905 VSOZMXRTXSLCOB-LNXUECGXSA-N 496.966 4.689 0 1 JJAF COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1 13676640 RUMAWEVINCSBHA-UHFFFAOYSA-N 457.954 4.984 0 1 JJAF COc1cc([C@H]2COc3c(CC=C(C)C)c4c(c(O)c3C2=O)C=CC(C)(C)O4)c(O)cc1O 15203529 HOSXKMFHZJEWMA-QGZVFWFLSA-N 452.503 4.864 0 1 JJAF biogenic CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(=O)NC)CC1 26674978 QJNIPJCUBGLBFL-ROUUACIJSA-N 471.642 4.798 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(CCCn2ccnc2)Cc2ccccc2)cc1 26722420 GVBXORCPIGIDLC-UHFFFAOYSA-N 488.613 4.725 0 1 JJAF O=S(=O)(c1ccc2c(c1)CC=C2)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1 28458743 MUTYKNFWWQEFOI-HSZRJFAPSA-N 487.065 4.996 0 1 JJAF NCc1cnc(C2=CC[C@@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 28650312 IZZFEMFQNQCCFU-GOSISDBHSA-N 478.037 4.960 0 1 JJAF CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O 29127466 AISSWLUWNHBMFH-UHFFFAOYSA-N 463.921 4.561 0 1 JJAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(/C=C/C4=NCCCN4)cc3)cc2)c2cc(N)ccc21 33954748 MSKFBNHELANPSP-LHHJGKSTSA-O 477.592 4.647 0 1 JJAF COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1N1CCN(C)CC1 45167326 KKCJIDNTTXGRGR-UHFFFAOYSA-N 478.980 4.605 0 1 JJAF Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 45229165 SFMNHNJKEFGTIT-RXVVDRJESA-N 467.021 4.674 0 1 JJAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2CC(C)C)c1 82191609 RDZPBVSOBAEFQJ-UHFFFAOYSA-N 483.572 4.667 0 1 JJAF CC(C)[C@@H]1CC(=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@@H](O)CC1 84711697 TXMNDMNAVIQEEQ-GJBPHGMYSA-N 456.667 4.821 0 1 JJAF O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4cccc(Cl)c4)nn23)CC1 95568458 STKKCFZXPIVRFC-UHFFFAOYSA-N 473.920 4.865 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1 95581480 WMAMJUZTACUASI-UHFFFAOYSA-N 450.904 4.919 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 95688973 WIPGFEBUHVDPHK-KYTVRQNUSA-N 499.627 4.571 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)cc1 95875130 IXGVEWKPGNMDMZ-KCHLEUMXSA-N 458.577 4.866 0 1 JJAF O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccc(O)cc2S(=O)(=O)N1 101331173 LLTZEIOUGFZSBP-UHFFFAOYSA-N 477.325 4.523 0 1 JJAF O=C(NCc1cccnc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 103279472 WPASWAHUYHRXDR-UHFFFAOYSA-N 487.003 4.907 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cccc(O)c2)C1 114099507 PAZVPMAPHLXERX-OAQYLSRUSA-N 473.013 4.714 0 1 JJAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 169003693 LARFMQZWGLKYLH-UHGJSFDGSA-N 486.653 4.867 0 1 JJAF O=C(CCCN1CCOCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCOCC3)cc12 169325873 AGHBVOVCOGNYHZ-UHFFFAOYSA-N 494.657 4.645 0 1 JJAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccccc1)CC2 169329078 QZIOGOHRJNCGSI-IBGZPJMESA-N 495.959 4.819 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)o1 169696358 ASXIHKMIYBGFTI-UIOOFZCWSA-N 486.568 4.590 0 1 JJAF C[C@@H](N)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1 216765789 RKNDPXKXUWPXRA-OAHLLOKOSA-N 469.511 4.561 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)[C@@H]2CCC[C@H](N3CCCC3)[C@@H]21 299831478 QBDNZJPBHCOONA-GSLIJJQTSA-N 487.475 4.661 0 1 JJAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1)N1CCC1 586956159 XKMVCIVHVFBTBX-UHFFFAOYSA-N 461.168 4.694 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985651 XRBPTRNQELMOJB-NRFANRHFSA-N 491.455 4.541 0 1 JJAF Clc1ncc(I)c2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12 587004221 RQWUKAFQAXMCNU-UHFFFAOYSA-N 474.487 4.522 0 1 JJAF CCCCOc1cc2nc([C@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2cc1Br 587232111 UDNAQPLFSKUTCO-LSDHHAIUSA-N 452.393 4.541 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(C=C(COC(=O)Nc3ccccc3)OC=C1OC)CC2=O 587467734 CASZBPMZURLNEA-RUZDIDTESA-N 451.475 4.699 0 1 JJAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1COc1ccccc1C(N)=O 587511309 OXEIRCGZZTXGNK-AREMUKBSSA-N 457.526 4.958 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542792 BDNNQWKWHBYJNJ-XXBNENTESA-N 458.388 4.831 0 1 JJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1Cc1ccc(Cl)cc1 587548266 PAJUFSSZEIBJDU-BWKNWUBXSA-N 461.905 4.871 0 1 JJAF COc1cccc(NC(=O)C[C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587582225 YXYLPUMDVFONQS-LSYYVWMOSA-N 482.492 4.682 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cccc2N2CCN(C)CC2)N1 587679048 PVXKPJUESQQFBS-ASSNKEHSSA-N 497.250 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)c3c(c2)OCCO3)N1 587679467 FKEXJJKXALUQPD-XLFHBGCDSA-N 457.137 4.746 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C=O)cn2C)(C(Cl)(Cl)Cl)N1 587684926 RLBIKMRENBQUEL-XXFAHNHDSA-N 468.581 4.887 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2[C@@H](Cc2ccccc2)C(=O)O)N1 587756222 RMYZVPACRSJBRR-LNHNDHHWSA-N 457.343 4.882 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587770583 DEUHBFJQCZLSSS-RUEUISIXSA-N 453.396 4.985 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587789934 BBMNXMNKOFEJJK-GIPWTMENSA-N 475.314 4.785 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799912 UYBZUNFWXQPUCW-NPMXOYFQSA-N 462.359 4.505 0 1 JJAF CCn1cncc1[C@@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962474453 KRKYIPJFDSHFNE-VPUSJEBWSA-N 494.551 4.648 0 1 JJAF COc1cccc([C@@]2([C@H]3CC[C@@H](C(=O)O)CC3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962632102 ORIXJGDCOOCIBK-PHACRCORSA-N 453.579 4.723 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(F)cc3Cl)(C(F)(F)F)N12 962666214 MKHGSIQSMFYYQF-SFTDATJTSA-N 452.835 4.932 0 1 JJAF CC(C)(C)OC(=O)n1ncc2cc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)ccc21 962709395 QMRPETYQCKXZJK-IEBWSBKVSA-N 479.430 4.666 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]3(CS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 963030896 GCAREAHGKPOCBU-MUUNZHRXSA-N 472.610 4.723 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)CC3(C(=O)O)CCC3)nc(Cl)nc21 963928340 KXAALJIDZJOYFA-QHCPKHFHSA-N 469.973 4.689 0 1 JJAF O=C(CNC(=O)c1cccnc1)OCCCCOc1ccc(-c2cc(=S)ss2)cc1 1772631218 OOKDQAKUJSAVQW-UHFFFAOYSA-N 460.602 4.733 0 1 JJAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3sccc23)cc1 1857647621 DQOPUZNWYYUKCU-UHFFFAOYSA-N 473.489 4.729 0 1 JJAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H]2CCOC2=O)CC1 1857647958 GDQTYFYNHJDRBD-SKPFHBQLSA-N 483.572 4.862 0 1 JJAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccccc2Br)nn1 1857744889 FMBPRIOHYRJWAC-UHFFFAOYSA-N 484.301 4.802 0 1 JJAF CNc1[nH]c(=Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(C)CCN2c1ccc(F)cc1 1857765774 PZIUAZSDLXECBA-UHFFFAOYSA-N 488.571 4.540 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5CC[C@H]6C[C@@]5(C[C@@H]6Cc5ccccc5O)[C@@]3(C)[C@@](C)(C4)[C@@]12O 2356817834 DNSODPDUATVMLY-DAJINWEXSA-N 450.619 4.758 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N23)C1 13139786 KEJFEGKATNXCPA-RHGYRFJNSA-N 499.640 4.607 0 3 JJAF Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCCCC3)Oc3ccc(C(N)=O)cc32)cc1 763167 FZWBVCCDSCLHBC-ISKFKSNPSA-N 462.590 4.942 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 4202157 QEVSSIDKGGQSPJ-AHKZPQOWSA-N 487.600 4.777 0 1 JJAF COc1ccc2oc(N3CCN(CCCCCC(=O)N[C@H]4CCCc5ccccc54)CC3)nc2c1 13586542 PDMXKEVFPXDRTD-DEOSSOPVSA-N 476.621 4.713 0 1 JJAF COC(=O)c1c(-c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)oc2ccccc2c1=O 13820372 CKWMQEFCANUOOZ-UHFFFAOYSA-N 489.480 4.525 0 1 JJAF CSc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 26660069 AYQDRJYOATYGDZ-BDYUSTAISA-N 496.696 4.888 0 1 JJAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(C2CC2)[C@H](C4)[C@H]3CC1(c1ccccc1)c1ccccc1 26838432 JNFYEJVZLUTLLU-PEMRLZPOSA-N 463.577 4.759 0 1 JJAF COc1ccc(OC)c(-c2cc(-c3ccncc3)nc(N3CCN(c4ccccc4)CC3)n2)c1 28470045 UVVICWNZOHCZIU-UHFFFAOYSA-N 453.546 4.549 0 1 JJAF CO[C@@H]1c2c(c(CC=C(C)C)c(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O[C@@H]1C(C)(C)O 43022662 DTTYOIOSVDOSOG-RPBOFIJWSA-N 452.503 4.599 0 1 JJAF biogenic CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 44681423 KTVOIBPPBRBFNM-DIWUPSHVSA-N 499.677 4.572 0 1 JJAF biogenic CN(CCN)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1 45364911 BZRWOQAKPMMBEL-UHFFFAOYSA-N 479.531 4.848 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(CC6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 49881449 NMJPVXITVQKUCM-WQXPEFPKSA-N 472.758 4.927 0 1 JJAF COc1cc(Nc2nc3n(n2)CC[C@@](C)(O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1 68243858 BYGFOIWHVOAUMK-HOYKHHGWSA-N 482.947 4.685 0 1 JJAF Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N1CCCCC1 71280601 LLYWJENLJZJBSE-PGMHBOJBSA-N 469.029 4.750 0 1 JJAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1 72178691 FZNNPHLIRNZTFL-MESAYYPLSA-N 485.473 4.602 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NCc3ccccc3)c2cc1OC 82125656 YBHHSMLFVWNYBC-UHFFFAOYSA-N 473.552 4.725 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198500 IHAJJUQYWDSMLR-QKDIEKDRSA-N 472.670 4.657 0 1 JJAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82219968 JTPULEQHTXODBA-ZRJLEYOISA-N 490.644 4.608 0 1 JJAF COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1 84586557 JIOUQTAIUXDHCE-UHFFFAOYSA-N 464.529 4.813 0 1 JJAF COc1cccc(CN2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5ccccc5OC)cc4)[C@@H]3C2)c1 95665037 MJGXCLIMVQDHEJ-XEVVZDEMSA-N 472.629 4.796 0 1 JJAF CCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnnc5n(C5CCCC5)c4n3)nc2)CC1 117687569 BPFIXFQAEXQQBC-UHFFFAOYSA-N 485.640 4.939 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 169024939 QYTGOVFVZCPBIO-UHGJSFDGSA-N 476.617 4.909 0 1 JJAF O=C1[C@H]([C@@H](O)c2ccc3c(c2)OC[C@@H](COCc2ccccc2)O3)CCCN1Cc1ccccc1 169314412 VGVJQUDHKULQQJ-QQNWGBJXSA-N 473.569 4.515 0 1 JJAF CNC(=O)c1ccccc1Nc1cc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F 169330384 HREADOGAJJODRT-UHFFFAOYSA-N 476.455 4.973 0 1 JJAF COCCOc1cccc([C@@H]2[C@H](C(=O)C(C)C)C(=O)C(=O)N2c2ccc(-c3ccsc3)cc2)c1 169695662 ULNZWHVBUKPXHJ-DNQXCXABSA-N 477.582 4.939 0 1 JJAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706619 KIIIPIQCXNJMCP-UHFFFAOYSA-N 456.598 4.764 0 1 JJAF C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](NC(=O)CCCN(C)C)C[C@@]1(c1cccc(O)c1)C2 253640591 ZSTFXESXNAUVHS-PLTSLIBNSA-N 477.693 4.594 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccc(Br)c1 299884019 SJJGQQOKCAILRM-LDYFCKCXSA-N 476.367 4.854 0 1 JJAF COc1ccc(F)cc1-c1ccnc2[nH]c([C@@H]3CCN(CCNC(=O)OC(C)(C)C)C3)cc12 473162933 WZEJGKCMHZYCOX-MRXNPFEDSA-N 454.546 4.692 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(Br)c2[nH]1 586939860 XZBUQJSLJBTMEN-OAHLLOKOSA-N 460.756 4.794 0 1 JJAF Cc1ccc(-n2ccnc2SCc2nc3cc(I)cnc3[nH]2)c(C)c1 586966363 LDLVRUQAMLRYMC-UHFFFAOYSA-N 461.332 4.657 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(F)c(F)c(F)c4[nH]3)ccc2s1 587035181 PNFSOLBPBGPEQE-UHFFFAOYSA-N 463.437 4.527 0 1 JJAF O=c1ccc(-c2nc3cncc(Br)c3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587052221 KXXNCQBFMAFANT-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF Cc1ccc2c3c(cc(CC(=O)CCN4C(=O)c5ccccc5C4=O)nc13)-c1ccccc1C2=O 587098875 WWHRLJQNFNCKAH-UHFFFAOYSA-N 460.489 4.553 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cnc(C(F)(F)F)[nH]c-3n2)c1C 587166367 YHDVBMFJUSGPJX-UHFFFAOYSA-N 461.419 4.659 0 1 JJAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338778 RMGYBRDDAYFJES-UFHPHHKVSA-N 467.452 4.666 0 1 JJAF COC(=O)c1ccc([C@]2(c3cc[nH]c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587345987 KSTKXNAHEXAIFM-SHQCIBLASA-N 457.457 4.949 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349448 PVNDDTOPIJWDDK-RPLLCQBOSA-N 462.473 4.616 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cccc(I)c1)CC2=O 587469519 ADPFDIXPTBPETA-JOCHJYFZSA-N 494.325 4.763 0 1 JJAF NCCOc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587576169 GBAOOPATGPDWQV-NAKRPHOHSA-N 453.494 4.635 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(OCC2OCCO2)cc1)C1CCC1 587615708 HCYLIDSLFWUSAB-LBNVMWSVSA-N 474.509 4.801 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccc(O)cc1)Oc1ccccc12 587617963 RZGUXPSYZDBRHM-AQHOXQCLSA-N 466.445 4.658 0 1 JJAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587716830 WKDBAPMDPCBUHJ-NSPYISDASA-N 460.265 4.948 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(I)cccc32)N1 587734971 UDAHNCLXRKQREG-MLCYQJTMSA-N 472.139 4.917 0 1 JJAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587762077 CXAWMYWUBRJUKI-ZUOKHONESA-N 458.331 4.574 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587797696 MZACSBKLNUOXDY-IQMFZBJNSA-N 462.359 4.505 0 1 JJAF COC(=O)CCC[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811100 VDAFIDJARYFCBO-JLCFBVMHSA-N 450.348 4.718 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)Cc4ccc(OC)c(OC)c4)[nH]c3c2)cc1 587925226 CWNLZOKIZNSKRJ-INIZCTEOSA-N 481.574 4.736 0 1 JJAF CC(=O)c1ccc2c(c1)[C@H](c1cc(Br)ncc1F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628974 HYVKCSKERHXRPH-PKOBYXMFSA-N 493.329 4.522 0 1 JJAF Cc1cccc2c1[C@@]1(C3CCN(CC3)[C@@H]1Cc1cccnc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840845 CUHWBEUHVRIFII-CWHUZLPRSA-N 491.632 4.559 0 1 JJAF O=C(c1cnn2ccccc12)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1 1772590892 XLOXMCIYIXXSJN-QHCPKHFHSA-N 479.367 4.981 0 1 JJAF NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(C(=O)Nc1ccccc1Cl)C2 1857552410 SXLZUMRSLMZPIN-UHFFFAOYSA-N 489.384 4.996 0 1 JJAF COC(=O)/C(COC(=O)Cc1ccccc1)=C(/C)[C@H](/C=C/c1ccc(Cl)c(OC)c1)OC 1911582485 NFVCYHPVWVBGSV-CBDDABAXSA-N 458.938 4.652 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 2356381824 BEFZAMRWPCMWFJ-FNPARJMFSA-N 477.667 4.876 0 1 JJAF C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@]12CC[C@]1(C)C2=C[C@H](O)[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C 2356619700 QOEBTWRYOBEBPF-UNSJAQKLSA-N 488.709 4.811 0 1 JJAF Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12 61949410 JVVVRLZIQOZMJB-CHRXXPTBSA-N 470.544 4.611 0 3 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4076424 XCIGEFHIGQJKHB-UCFCWBNQSA-N 487.358 4.944 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4275092 KGBGSRVEXCKQAM-QTJGBDASSA-N 484.593 4.576 0 1 JJAF O=C(NCCCc1ccccc1)c1cc2c3c(ccc2[nH]1)OC[C@@H](CNCCCc1ccccc1)O3 13726444 XAJNHJMBQCJVMY-XMMPIXPASA-N 483.612 4.893 0 1 JJAF CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(I)nc21 13834622 HGDGXFNZTYCQEC-UHFFFAOYSA-N 461.229 4.643 0 1 JJAF CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 26951814 ADEDQEZHVQJIPA-SDHOMARFSA-N 454.574 4.765 0 1 JJAF Cc1cccc([C@@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1 27650111 MCNPRCGENGYWJW-AJJDXVGUSA-N 468.645 4.707 0 1 JJAF COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1C(N)=O 29134179 CEIYRBYXRSULDG-UHFFFAOYSA-N 484.512 4.874 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@H](C)[C@H]2OC(C)=O 33833542 GRHNKVUUWRVFMM-RRMDADRESA-N 458.507 4.549 0 1 JJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)NC5CC5)ccc4n3)[C@H]12 34802814 CQYXJBJUKWMNMS-BZCWAQAFSA-N 474.601 4.909 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)NCCCOCCCC)co2)cc1 82073689 AQCKTGRYQOBGKG-UHFFFAOYSA-N 473.614 4.696 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cccc(C)c1 82147262 JDFVCCQRNJRBTO-OYRHEFFESA-N 458.606 4.915 0 1 JJAF Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCCCC3=O)cc2)cc1 84713124 FHGPKDLKPMWEAD-MHZLTWQESA-N 481.596 4.742 0 1 JJAF O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(N2CCOCC2)nc(-c2ccccc2)n1 95555640 WCVPZKRIDPBEKR-UHFFFAOYSA-N 494.580 4.904 0 1 JJAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95875377 LNFZVBUKGLSPHE-REONJCSMSA-N 459.634 4.734 0 1 JJAF COc1ccc([C@H]2O[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H](c4ccc(OC)c(OC)c4)OC[C@H]23)cc1OC 95913580 XUQQXDFKWBXROH-LUHCVMKRSA-N 486.561 4.712 0 1 JJAF biogenic,in-vitro CN1CCN(c2ccc(Cc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)cc2)CC1 96169590 DPMMUTFCCOZTFS-UHFFFAOYSA-N 451.496 4.758 0 1 JJAF CCC[C@@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1C 96170491 UHKIKNAFTJHJQZ-HXUWFJFHSA-N 489.498 4.752 0 1 JJAF O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331159 DENVPCYEFJNAEA-UHFFFAOYSA-N 461.326 4.818 0 1 JJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@H](C(=O)O)[C@@H]1C[C@H]3O 118920655 VWKIOWRUMFPYLP-WKOPZGHNSA-N 464.687 4.721 0 1 JJAF CC[S@@](=O)(Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=NC#N 206902923 DKGCKUUOPCFNNH-JGCGQSQUSA-N 461.469 4.782 0 1 JJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@H](c4ccccc4)N4CCCCC4)ncc23)ccn1 261173019 UEHUSGAXYIFLEZ-HSZRJFAPSA-N 455.566 4.677 0 1 JJAF COC(C)(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 473129674 IFBKHALGBAGBGN-DYAWCDOWSA-N 456.535 4.565 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(F)c(F)c(Cl)cc4[nH]3)cc2)cc1 586944161 FWYCAVPXJGWZKS-UHFFFAOYSA-N 475.904 4.843 0 1 JJAF CN(C)/C=C1\c2nc3ccc(O)c4c3c(c2CCN1C(=O)OC(C)(C)C)-c1ccccc1C4=O 586987753 FIJKFNANCIDYPW-XMHGGMMESA-N 457.530 4.805 0 1 JJAF Brc1cc(/C=C\c2nc3ccc(I)cc3[nH]2)cc2c1OCCO2 587002582 XELZZSNFKZHMAR-RJRFIUFISA-N 483.103 4.872 0 1 JJAF CCOc1ccccc1[C@@](N)(c1nc2cc(Br)c(F)c(F)c2[nH]1)C(F)(F)F 587093868 YWKDDORLFJJWEV-MRXNPFEDSA-N 450.205 4.767 0 1 JJAF CC(=O)n1nc(N2C(=O)C=C(c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)C2=O)c2ccccc21 587099011 YDIGZKUAZLEIHO-UHFFFAOYSA-N 498.498 4.721 0 1 JJAF Cc1nc2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1Br 587106424 BKQOUYWZKSHALO-CQSZACIVSA-N 489.317 4.573 0 1 JJAF CCCc1nc(-c2nc3c(Cl)ncc(I)c3[nH]2)nn1-c1ccccc1F 587156859 UDCAJPSVMUJEHW-UHFFFAOYSA-N 482.688 4.555 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(Br)cc2[nH]1)c1ccc(F)cc1 587170025 MLEAKTXOYOVRMR-IBGZPJMESA-N 460.328 4.532 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)nc12 587239096 HTPHASKPFGDILO-HCQWSFJTSA-N 465.392 4.584 0 1 JJAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361610 ZKMWVZCNKCTCTH-BXTSTYNKSA-N 476.500 4.896 0 1 JJAF COc1cc2c3c(c1)O[C@@H](C1=C(N4CCOCC4)/C(=C/c4ccc(Cl)cc4)CC1)[C@@H](C2)C3=O 587420043 GPQADSCYQTZNHR-QGYICJFFSA-N 463.961 4.928 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OCC4c5ccccc5-c5ccccc54)C1)[C@@H](C2)C3=O 587437487 IXHCHQNQIVONKN-OUTSHDOLSA-N 467.521 4.836 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc3c4c(cccc14)C(=O)N(N)C3=O)CC2=O 587480035 VYBSPWPSGZAZMT-SSEXGKCCSA-N 492.531 4.877 0 1 JJAF COc1ccc(I)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570219 NMRZEPONCWYXON-RXVVDRJESA-N 474.250 4.708 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc(-c2ccc3c(c2)OCCO3)cs1 587613811 QRJQLKYNUWDRHF-URXFXBBRSA-N 459.479 4.990 0 1 JJAF CCOc1ccc(-c2nn(C(=O)/C(=C/c3ccccc3)NC(C)=O)c(=O)c3ccccc23)cc1OCC 587671339 NGSNICIAUHVCOK-ULJHMMPZSA-N 497.551 4.678 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1 587698458 VKCQYEQMZHQFKL-RCDICMHDSA-N 483.809 4.576 0 1 JJAF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(OCc2ccccc2)=CN1CC(=O)O 587758301 ILNLPTKFFKEDGW-IZHWHUGBSA-N 487.369 4.680 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1C 587758434 XEBDMERPMPUMNC-IZHWHUGBSA-N 489.385 4.575 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3cc(-n4cccn4)ncn3)cc2)N1 587759441 KXKKGLMATGSQRA-QKFKETGDSA-N 480.341 4.980 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccc3ccccc3n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587776928 FEIFXDOIHLOKEI-PSLXWICFSA-N 457.343 4.672 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587798476 OMPZLRFWCNMYAC-QDEHWEBASA-N 474.370 4.644 0 1 JJAF COC1=C(c2cc(OC)c(OC)cc2OC)Oc2ccccc2[C@]12NCCc1cc(C)c(F)cc12 962141393 CFTXPHZPYWEFER-MUUNZHRXSA-N 477.532 4.957 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@]1(NC[C@H]3CC(=O)N(C)c4cccc1c43)[C@@H](c1ccc(OC)c(OC)c1)O2 963025218 JRQIAYHIYSNACF-CUROCWSNSA-N 498.579 4.531 0 1 JJAF CCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23NCCc2c(C(=O)O)cccc23)cc1 963121000 IJTIHYUDTDOAIR-AJTFRIOCSA-N 466.578 4.549 0 1 JJAF COc1cc2c(cc1OC)C1(CCOCC1)CN[C@@H]2c1cccn1-c1ccc(Br)cc1 963191972 PKJNMBDKZNGFGQ-DEOSSOPVSA-N 483.406 4.998 0 1 JJAF COc1ccc(CCN2CCC(N=c3[nH]c4ccccc4n3Cc3ccc(F)cc3F)CC2)cc1 1857641955 HKXCQGLEVODOAK-UHFFFAOYSA-N 476.571 4.912 0 1 JJAF COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1 1857765018 SCQDBUIFOICEKC-HXUWFJFHSA-N 457.317 4.647 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCNC31CCC2(CC1)C[C@@H]1c3c(cc(O)c(OC)c32)CCN1C 2356407368 BUGROTGOGCYEDH-JOLTYGGCSA-N 473.617 4.676 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(O)C5=CC[C@]43C)[C@@H]2C1 2356695787 WYJAKKNMIDWZKG-LTEFLNQTSA-N 472.666 4.849 0 1 JJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2cccc(OC(F)(F)F)c2)O3)cc1 61907437 IOLWQIBYSVTIAH-QHCPKHFHSA-N 471.435 4.938 0 3 JJAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 790684 YKCCTXUYPXXVNG-RFLWCCGPSA-N 496.623 4.821 0 1 JJAF O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1C(=O)c1cccc(C(F)(F)F)c1 2927803 VQEZBDWJHHQDFT-QFIPXVFZSA-N 464.443 4.741 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)cc1OC 4081717 KDTGUTYQHYRECS-GMAHTHKFSA-N 470.978 4.869 0 1 JJAF COc1cc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c2cc1OC 13440364 JZDJMNBIEHYGSB-UHFFFAOYSA-N 498.532 4.720 0 1 JJAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(O)cc3)cn1)C2 13491041 ADBNJRUMOMUCOF-HHHXNRCGSA-N 474.520 4.735 0 1 JJAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@H](CC)C(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O 13678720 YTQVYBWYASCOSU-XMMPIXPASA-N 488.588 4.774 0 1 JJAF CSc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 26660081 AYQDRJYOATYGDZ-XNMGPUDCSA-N 496.696 4.888 0 1 JJAF Cc1ccc([C@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 27655112 NYJQDRAQWHOURO-NXVZURFXSA-N 468.645 4.707 0 1 JJAF C[C@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CC(=O)O)C(=O)O)C1=O 27846691 QWXZZQLWCRFTRM-YFYZNPQRSA-N 457.548 4.667 0 1 JJAF CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1 28098763 RFEXMZCPQGEUSL-UHFFFAOYSA-N 468.605 4.925 0 1 JJAF Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCOCC1 28711954 WUXPXQLYHBWAIO-UHFFFAOYSA-N 458.566 4.707 0 1 JJAF COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 29128924 WRTIGOKYFBYBNS-UHFFFAOYSA-N 472.526 4.948 0 1 JJAF CN(C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1 29415981 HFERJRPYKOQMRN-JOCHJYFZSA-N 475.637 4.821 0 1 JJAF COc1cnc(C[C@@H](CO)C(=O)c2ncc(OC)c3c2[nH]c2ccccc23)c2[nH]c3ccccc3c12 34537476 IGWHGIMYMCUSQI-HNNXBMFYSA-N 480.524 4.797 0 1 JJAF biogenic COC(=O)C[C@@H](c1cccc(Br)c1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 34986301 UMQLEJFDYNASCG-UNMCSNQZSA-N 461.400 4.920 0 1 JJAF CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](c3ccc(OC)cc3)(Cc3cc(OC)c(OC)cc31)O2 36379176 QJGJMXIQJIFNQM-XCZPVHLTSA-N 477.557 4.890 0 1 JJAF C[C@H](Nc1c(-c2c(F)cc(OCCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 40577160 HAVQJWSGEOOVKZ-NSHDSACASA-N 492.880 4.806 0 1 JJAF CCO[C@@H](Cc1ccc(OCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)O 40918202 OKFKMKHSDAABJS-QHCPKHFHSA-N 463.496 4.906 0 1 JJAF CC(=O)c1ccc(NC(=O)OC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 43527738 XRIMXBPZNAFYHA-FCEUIQTBSA-N 460.534 4.674 0 1 JJAF biogenic CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2 45336742 SYWUIAOLWMUYTP-UHFFFAOYSA-N 483.572 4.681 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 72176128 SKSDNJIQXOOLNB-GOSISDBHSA-N 478.496 4.705 0 1 JJAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCCc3ccccc3)c2cc1OC 82127485 HXXZKFTVBYMSCA-NRFANRHFSA-N 478.593 4.612 0 1 JJAF COc1cc2nc(NCC(c3ccccc3)c3ccccc3)nc(NC[C@H](C)O)c2cc1OC 82129233 BQBAWWPKNIUEKW-SFHVURJKSA-N 458.562 4.684 0 1 JJAF CCCC[C@H](O)[C@H](O)/C=C/C(CCc1ccccc1)=C(/CCCCCCCC(=O)O)C[C@H](O)CO 85490847 AEGUUWFVYSPNRA-MQNAXTKFSA-N 490.681 4.943 0 1 JJAF biogenic,in-vitro O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1ccccc1OC(F)(F)F 95558569 NRBANTOAHGBMSR-UHFFFAOYSA-N 490.450 4.843 0 1 JJAF O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95874129 VIZHJISNSIYMSS-QKDODKLFSA-N 459.565 4.949 0 1 JJAF CCOC(=O)c1c(-c2c(Cl)c3ccccc3oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC 96928614 KHRVKAKCQJAIAS-UHFFFAOYSA-N 480.904 4.961 0 1 JJAF Cc1nnc(C(C)C)n1[C@@H]1C[C@]12C[C@@H]1CC[C@@H]2N1CC[C@H](NC(=O)C1CCC1)c1ccccc1 101058903 VGIQMQHKTVZFLX-GSQWIWPUSA-N 461.654 4.926 0 1 JJAF CC(C)(C)OC(=O)N1N=N[C@@H]2[C@@H]1[C@@H]1CC(OCc3ccccc3)(OCc3ccccc3)[C@@H]2O1 102920462 YORGOOPBWMDNPQ-LNRXMEIDSA-N 451.523 4.643 0 1 JJAF O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc(-c3cc(CO)on3)cc2Cl)CC1 149589408 HQYDSAHQYXWUME-UHFFFAOYSA-N 485.928 4.952 0 1 JJAF CCn1cnc2c(-c3ccc(Cl)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21 150034253 RDMPICBUYGOIPW-UHFFFAOYSA-N 456.955 4.636 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ncccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1 169341397 JVTHONFBNOHMSP-UHFFFAOYSA-N 450.545 4.567 0 1 JJAF Cc1ccc2[nH]cc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1 221754727 OZEAVEXAPOFOFK-UHFFFAOYSA-N 452.518 4.609 0 1 JJAF Cc1c(Br)cnc2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc12 587157395 KMOSDNKLIIDVTQ-UHFFFAOYSA-N 481.123 4.766 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCCC[C@H]4C(=O)O)cc3)nc3cccc1c23 587209942 XYRYXWPAVRLRPN-VWLOTQADSA-N 498.560 4.741 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)c(O)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240063 QDEFQPLUXSNZBG-VQDICGIKSA-N 466.376 4.586 0 1 JJAF O=C1c2cccc(O)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc(O)c21 587357129 SIOZUUUOIJRYPS-RBJSKKJNSA-N 468.436 4.790 0 1 JJAF CCc1ccc2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)[C@H](c1ccc(OC)c(OC)c1)O2 587413123 PYJCRZQDPKYFMK-LSYYVWMOSA-N 473.525 4.720 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1)([C@H](C)N1C(=O)CCC1=O)CC2=O 587457107 FEJJSHYVOJTVSX-LFPIHBKWSA-N 486.362 4.505 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542157 XJDITWYNDRWENS-QRUVEDRTSA-N 483.314 4.821 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581244 VCBAQFDOJGLUAZ-BVAGGSTKSA-N 468.465 4.751 0 1 JJAF CCN(CC)C(=O)[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589731 QJJNHFWHNXHIHP-WNCULLNHSA-N 456.498 4.599 0 1 JJAF COC(=O)[C@@]1(/C=C/c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587685050 XFJZYGJGQYAQHM-LIRVVVLZSA-N 483.175 4.967 0 1 JJAF Cc1cc(Br)cn2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cnc12 587686685 XEHDIBJHNJWQEZ-DYZYQPBXSA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 587706161 ONYYTJRJRHPDDL-GIPWTMENSA-N 488.275 4.659 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(I)c1O 587738389 NYEJAEZBGJHJQV-PWJLMRLQSA-N 492.126 4.531 0 1 JJAF COCOc1ccc([C@@]2(c3ccncc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587777250 GEEBQQQSLPROPB-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587800034 DZEBPULOHQTSIA-FATZIPQQSA-N 478.358 4.553 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 587863625 FLCJYPCPGZEDNA-UHFFFAOYSA-N 487.507 4.620 0 1 JJAF CCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772619351 NPGBNQDUXSWMQP-UHFFFAOYSA-N 463.900 4.729 0 1 JJAF COC(=O)c1cc2c(NC(=O)CC3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O 1857634078 ZHEGQSPYADZWNV-UHFFFAOYSA-N 462.546 4.754 0 1 JJAF O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 1857770143 PXYUKCWYVDFUPZ-UHFFFAOYSA-N 479.024 4.603 0 1 JJAF CC1(CCC[C@@H](O)CC(=O)CCc2ccc(O)c(OCN3C=C4C=CN=C4C3)c2)CCCC1 2356826064 HVTBOPNAXYBUHU-JOCHJYFZSA-N 452.595 4.900 0 1 JJAF CCc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)noc2C)cc1 2929056 WFCSHHFALWMBGQ-UHFFFAOYSA-N 484.603 4.606 0 3 JJAF aggregator CC(C)c1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccc5c(c4)OCO5)no3)C2)cc1 61908264 FEOYUCWLDPEHMW-LJQANCHMSA-N 461.518 4.799 0 3 JJAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 2488025 CXSUNVHGYLHRCL-AZGAKELHSA-N 493.648 4.573 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080901 BINKQHNVIWFGFQ-ZCYQVOJMSA-N 481.955 4.962 0 1 JJAF COc1ccc(OC)c(NC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCCC2)c1 15729618 PGVJTZMDZPDKHY-UHFFFAOYSA-N 478.597 4.543 0 1 JJAF O=C1CCCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927485 HOFCUPDJDPFAJB-QHCPKHFHSA-N 456.577 4.838 0 1 JJAF O=C(OC[C@H]1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O 27194267 AHRSQGNUSVEEMW-QHCPKHFHSA-N 482.580 4.989 0 1 JJAF CC(=O)OC[C@]12CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@@]3(C)[C@@H]1C[C@@H](C1=CC(=O)O[C@@H]1O)O2 31853432 VSNRQJCSNGQROZ-QFDCADCFSA-N 460.611 4.538 0 1 JJAF O=C1CCCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 34480730 PCDBONUTTZAAAS-UHFFFAOYSA-N 451.592 4.944 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 45186823 ALZCNPBHOPGABH-HXUWFJFHSA-N 453.590 4.719 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)c1 45194675 NLIAYKZBCGQCBO-IBGZPJMESA-N 471.580 4.858 0 1 JJAF N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 53006621 PLIQWXNVJOPJOT-BJKOFHAPSA-N 450.475 4.856 0 1 JJAF CC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1CCN1CCN(C(=O)c2ccco2)CC1 58650384 LZBVDXKZVXPKHV-VWLOTQADSA-N 462.981 4.846 0 1 JJAF in-vitro CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1 71647671 CZIONCXTNNBFFQ-UHFFFAOYSA-N 457.745 4.573 0 1 JJAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1F)N(CCCN)C(=O)c1ccc(C)cc1 72118559 NPFWPRSLXJQSMA-HSZRJFAPSA-N 492.620 4.896 0 1 JJAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)cc1 113544385 RWHGQAGSVCDSDE-UHFFFAOYSA-N 450.498 4.588 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3cccnc3OC(C)C)cc2)o1 169696332 YGLUIKASCANTOX-XZOQPEGZSA-N 460.530 4.936 0 1 JJAF Cc1nc(N2CCOCC2)cc(N(C)c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)n1 169697271 RXDXXZIPMNRAIO-UHFFFAOYSA-N 470.936 4.826 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 195366663 SFXSYZVVJJLJLE-PGURVXEASA-N 483.608 4.695 0 1 JJAF CN1CCN(c2ccc(C(F)(F)F)cc2Cl)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205720880 CCKWDPIIKFRNKP-UHFFFAOYSA-N 489.932 4.599 0 1 JJAF COc1cc(F)ccc1-c1nc(Nc2cc(F)c(F)c(C[S@](C)(=O)=NC#N)c2)ncc1F 206302935 XRMXIRZGNIFUDY-YTTGMZPUSA-N 465.432 4.531 0 1 JJAF CC(C)(O)Cn1cc(-c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4Cl)cc3c2)cn1 207771174 ZGDYHAJVIRBAJU-UHFFFAOYSA-N 470.982 4.670 0 1 JJAF O=S(=O)(NCCCN1c2ccccc2CCc2ncccc21)c1ccc(OC(F)(F)F)cc1 473112656 DBRGFNQDGJIQIJ-UHFFFAOYSA-N 477.508 4.586 0 1 JJAF Cc1nc(COc2cccc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)cs1 587020631 WQMMGCAYPZJBQR-UHFFFAOYSA-N 453.467 4.867 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2ccc(I)cc2[nH]1)c1ccc(F)cc1 587171129 ZQNFFGOFCAMPDJ-UHFFFAOYSA-N 499.330 4.836 0 1 JJAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(F)c(F)c4[nH]2)cn3C2CC2)C1 587173200 SRVDORYYZCNTKG-ZDUSSCGKSA-N 467.495 4.615 0 1 JJAF Fc1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587178613 HDOQLFSCRCMBKG-UHFFFAOYSA-N 464.019 4.578 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(-c3ccccc3)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587351171 IFGDQUPZYULOFB-LEAFIULHSA-N 456.469 4.763 0 1 JJAF CC(C)(C)OC(=O)NCC1(C(F)(F)F)CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587547925 MIBZQKZHPKOEJQ-UIFUMHDPSA-N 479.451 4.960 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(O)c(Cl)c3)c(=O)c3ccccc23)c(O)c1 587665662 NNEGKVXNUXXNPO-UHFFFAOYSA-N 463.921 4.663 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587694451 LPMGVISYVRKHJP-SBKAZYGRSA-N 489.168 4.805 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1C[C@H]2CN(C(=O)OCc2ccccc2)C1 587770172 CQESOLKBLZTKGG-JLSDUUJJSA-N 459.359 4.606 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)Cn1cc(Br)cn1 587864660 RKPTUCRGSIIUEJ-LBPRGKRZSA-N 471.277 4.903 0 1 JJAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccccc1 962960483 GPCLJAFRVXZZGL-AUSIDOKSSA-N 459.876 4.894 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccc3ccccc3n2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961521 SCAHLBOVHNBNKS-SANMLTNESA-N 484.518 4.906 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1cccc(CN2CCOCC2)c1)c1ccccc1C 963055744 JYZLAUBYQXPNQT-WJOKGBTCSA-N 479.624 4.822 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccc(OC)c(OC)c1Cl)N(C(=O)c1ccccc1N)CC2 963137072 GDGPMUMQKGNKDJ-DEOSSOPVSA-N 482.964 4.745 0 1 JJAF C[C@H]1Cc2cc([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc2O1 963412630 FBBNIYMQLJMKJB-NCDVJINYSA-N 452.510 4.732 0 1 JJAF COC(=O)[C@@]1(C)CCCC[C@@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963914656 IWRDORMOCOULIO-JWQCQUIFSA-N 484.000 4.778 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2c(F)cccc2F)nc2sccn12 1857585522 MWPQQUBTQSVGAE-UHFFFAOYSA-N 487.528 4.702 0 1 JJAF Cc1[nH]nc2cc(SCCC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc12 1857613211 DRUXRIZELCVDHX-UHFFFAOYSA-N 491.583 4.758 0 1 JJAF CCOC(=O)c1c(N2CCN(c3ccccc3C(F)(F)F)CC2)c2ccccc2n(CC)c1=O 1857642352 YFUHOUMQQQBIOL-UHFFFAOYSA-N 473.495 4.544 0 1 JJAF COc1ccc(S(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 1911571166 UAQWWYCFJATMOR-UHFFFAOYSA-N 497.594 4.632 0 1 JJAF CCC=CC[C@H](OC(C)=O)[C@H](C=C[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 2356661794 PQQKAKFNGYAFMM-SGNDLWITSA-N 468.587 4.598 0 1 JJAF COc1cc([C@@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)ccc1O 2356756334 SFPDWGMACFHDCC-RLWLMLJZSA-N 462.498 4.661 0 1 JJAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 61920999 FCZWXQVHIUFGJB-OAQYLSRUSA-N 467.654 4.534 0 3 JJAF CN1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1 596515 SVAYRKLDOZPACO-FGZHOGPDSA-N 499.499 4.970 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCc1ccccc1N 4081170 SZQFEEIJXKEMOL-VWNXMTODSA-N 467.928 4.868 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208402 OQWIKVVZNIUXKM-CKUXNOBLSA-N 487.358 4.944 0 1 JJAF COC(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869427 MQQUIUGJIRPZPV-NRFANRHFSA-N 468.450 4.568 0 1 JJAF COc1ccc(-c2nc(NCc3ccccc3)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F 36126893 TXIDPRILKFJQCY-UHFFFAOYSA-N 469.563 4.884 0 1 JJAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 45202422 ZGTAQPAHEALRMY-SANMLTNESA-N 464.997 4.666 0 1 JJAF CCN1CCN(CCN2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 64372914 SYLPTLBCKNCSQZ-KCQVGWNLSA-N 486.748 4.894 0 1 JJAF CC[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1 66073887 DNPRHSLKGYTIJX-RXDHMRHRSA-N 495.630 4.954 0 1 JJAF C[C@@H]1CN(c2ccc(Br)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 72136052 ZKQPHIQFRFSORO-PXAZEXFGSA-N 466.173 4.839 0 1 JJAF CCCCS(=O)(=O)c1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1 84687485 MBLRJXLLFVDIJQ-UHFFFAOYSA-N 465.619 4.965 0 1 JJAF COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCN(C)Cc4ccccc4)c3)nc2)cn1 84688640 QAJSPRBYPNBLEK-UHFFFAOYSA-N 488.613 4.802 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)c(F)c2)cc1N1C[C@H](C)N[C@H](C)C1 95598577 MSYHQGBBJUHEEA-IYBDPMFKSA-N 475.611 4.550 0 1 JJAF Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1 96282659 WRCXZPLRTFNYDG-UHFFFAOYSA-N 464.562 4.562 0 1 JJAF Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Br)s3)nc2n1 96928618 NWGSMKDCXMBNRW-UHFFFAOYSA-N 479.454 4.940 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1C=C[C@H]2CCC1 100893527 QAMZVCDYTWQOKZ-RFYWFZKQSA-N 495.583 4.541 0 1 JJAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCC3CCCCC3)C2)C1=O 101645585 OHZRRHQRTPHHES-UNMCSNQZSA-N 454.611 4.815 0 1 JJAF CCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1 147855460 DTPIGHJZEZDEAO-QCDSWUKFSA-N 493.611 4.758 0 1 JJAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953571 CQSBSCBIGYDANS-OQGVURBQSA-N 487.593 4.966 0 1 JJAF in-vitro COc1ccc(CCC(=O)N[C@H](CN2CC[C@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1 299809728 QEDDIZFDHGNGLK-OEQAEZTDSA-N 452.639 4.774 0 1 JJAF COC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1 299824722 BOYNTOSXCWENKC-UHFFFAOYSA-N 482.418 4.698 0 1 JJAF COc1ccc(Cl)cc1Cc1c[nH]c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc12 299857595 NVCZPWONEXDQIL-UHFFFAOYSA-N 455.923 4.757 0 1 JJAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 299877471 HIYQYFLAFZOVHL-NKHOYCFXSA-N 495.494 4.738 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299882569 PZOVMRLIUGXAOX-CWDLOFLHSA-N 478.976 4.550 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1cccc(O)c1 299887536 ZAMMVJYLBSWJML-PAUMSXLNSA-N 453.535 4.721 0 1 JJAF CC(=O)N[C@H](Cc1nc2cc(Br)cc(F)c2[nH]1)c1ccc(Br)cc1 586984588 HBLIMCDSQCFVJJ-CQSZACIVSA-N 455.125 4.647 0 1 JJAF Cc1nc(O)c(I)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988797 RBCHRCMNHFXEIU-UHFFFAOYSA-N 480.261 4.832 0 1 JJAF O=C1C[C@H](c2nc3c(Br)ccc(Br)c3[nH]2)CN1Cc1ccc(F)cc1F 587150977 WQSNACCACIRZIN-JTQLQIEISA-N 485.126 4.882 0 1 JJAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587166881 CNZUKCFRYUQUQP-LBPRGKRZSA-N 485.688 4.724 0 1 JJAF C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587368384 JBVHBRSPWWYPRY-LLVKDONJSA-N 471.300 4.816 0 1 JJAF C[C@H](n1cc(C(F)(F)F)ccc1=O)[C@]1(/C=C\N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509212 RDCNRZXWKOJWDR-TZUCEYAGSA-N 460.496 4.786 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc3c(c2)OCCO3)(C(F)(F)F)N1 587706416 PTQGKKXLIUSDNU-PRWKNARSSA-N 488.275 4.924 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808237 PVWCIJFJVRYERI-MCMMXHMISA-N 466.347 4.638 0 1 JJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCSCC1 587856907 OOJGTPZSNPRWCA-RCDICMHDSA-N 465.432 4.769 0 1 JJAF COc1cc(OC)c2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@]21NCCc2cc(C)c(F)cc21 962378855 UVYLBWVFTCOURP-NDEPHWFRSA-N 477.532 4.991 0 1 JJAF COc1cccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1OCc1csc(C)n1 962728579 FJOHMHSUIBJXPX-QUCCMNQESA-N 462.493 4.774 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)CC(=O)Nc1cccc(C(F)(F)F)c1 963135070 CYRKSMLJDFDTNY-YCRPNKLZSA-N 499.511 4.652 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(CN2CCOCC2)cc1)c1ccc(F)c(F)c1 963637484 SLIYIPRJIHEPSN-XBBWARJSSA-N 494.582 4.640 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cc3c(cc1C)OCO3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808222 PJHUNJZFEYGOJR-HHHXNRCGSA-N 498.535 4.579 0 1 JJAF Cc1cccc2c1[C@@H](c1ccc(I)o1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963856993 XDGOFWOXPAOGDB-AUUYWEPGSA-N 497.329 4.919 0 1 JJAF CC[C@@](O)(c1cn([C@H](C)c2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 1911579311 SJIFJFPZDNDEGR-JCQPUDPBSA-N 487.457 4.501 0 1 JJAF CN=[S@](C)(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 1911583504 IDEWSEQXLXQFJX-UUWRZZSWSA-N 472.574 4.929 0 1 JJAF COc1cc(CC[C@@H](CC(=O)CC2(c3ccc(O)c(OC)c3)CCCC2)OC(C)=O)ccc1O 2356356501 KRQGQBMNFCTPBE-QFIPXVFZSA-N 470.562 4.841 0 1 JJAF CC[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1CC=C(C)C[C@H](C)C[C@@H](C)C[C@@H](C)C(=O)CC(=O)O1 2356698690 KJKRQOTYPMAJRP-UEAXUDJOSA-N 482.702 4.687 0 1 JJAF COc1ccc([C@H](CC(=O)N2CCC[C@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661476 VGRDVRJLUBZFNR-UWJYYQICSA-N 465.546 4.599 0 3 JJAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 199228483 DZQAYAFYCQDTJC-SFHVURJKSA-N 460.766 4.882 0 3 JJAF CC(=O)c1c(SCCN2CCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 1655228 VFNYLORIPQNJFK-UHFFFAOYSA-N 451.617 4.748 0 1 JJAF C[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1cccc2ccccc12 13532006 WXZOENCFCHYRBZ-GOSISDBHSA-N 473.550 4.856 0 1 JJAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@@H]1c2ccccc2COc2ccccc21 13820492 WFBRTRANZRRTAH-MUUNZHRXSA-N 459.565 4.526 0 1 JJAF CC[C@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccc(O)cc21 14824513 FXSBDVDBRNRBMH-WNQOEEHFSA-N 461.606 4.810 0 1 JJAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCC3)CC(=O)N12 15954425 ZTSITAHTQLAPER-KCWPFWIISA-N 457.574 4.584 0 1 JJAF biogenic CCc1ccc(CCOc2ccc(C[C@H](CC(=O)N3C[C@H]4CCCC[C@H]4C3)C(=O)O)cc2)nc1 26490437 LXULWGQARLKFMM-TZRRMPRUSA-N 464.606 4.548 0 1 JJAF Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1 28239857 ZJRHNZQKYOYSNO-UHFFFAOYSA-N 458.472 4.509 0 1 JJAF CCCCN1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)C1=O 28704470 QHQVEAJEFHEAMT-UHFFFAOYSA-N 489.595 4.611 0 1 JJAF COC(C)(C)CCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1 28884113 IEDLKCWENXRGTD-UHFFFAOYSA-N 496.579 4.520 0 1 JJAF CCC(=O)N(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1)S(C)(=O)=O 29408215 PCNMCYJCDFAVOG-UHFFFAOYSA-N 471.888 4.914 0 1 JJAF CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccccc3C2)CC1 36351915 YQIYAENRFJRKMN-QFIPXVFZSA-N 459.009 4.508 0 1 JJAF O=C(CNCCc1nc(C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12)OCc1ccccc1 58591324 CYCLNHWSMCWJEH-UHFFFAOYSA-N 493.563 4.949 0 1 JJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCC(O)CC4)cc3OC)ncc2Cl)c1 66100156 WFMLIFVNJOWRGP-UHFFFAOYSA-N 495.967 4.760 0 1 JJAF CC(C)CNc1ncnc2c1nc(-c1cccc(OC(F)(F)F)c1)n2CCN1CCCCC1 82177874 PXUDORPLOHTYFE-UHFFFAOYSA-N 462.520 4.946 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCc2ccccn2)cc1 82179170 SBDLYQLMVJYUSX-UHFFFAOYSA-N 478.556 4.838 0 1 JJAF COc1cc(-c2nc3c(NCc4ccccc4C)ncnc3n2CC[C@H]2CCCN2C)ccc1O 82180134 AZHADRPVHAPVMK-OAQYLSRUSA-N 472.593 4.612 0 1 JJAF Cc1nc(N(CCO)C2CCCC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12 84616200 STMKLYPXNKVTGW-MDWZMJQESA-N 450.970 4.985 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C1 95584258 KNYAETNCCFGNEP-HSZRJFAPSA-N 488.565 4.958 0 1 JJAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cccc21 143419313 RWNHMGLGKYPIAE-MRXNPFEDSA-N 484.425 4.688 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695892 IGGOEYVXTBAWRY-IZZNHLLZSA-N 475.541 4.860 0 1 JJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C)c12)C(=O)C1CC1 208545995 NTGOEBHAFRELKM-UHFFFAOYSA-N 459.468 4.874 0 1 JJAF O=C(Nc1ccccc1Cl)c1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 587060479 NMOPTIUTSGLICS-UHFFFAOYSA-N 461.330 4.923 0 1 JJAF CC(=O)N(C)c1cccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341861 ZBNCWXYARRUQOY-VXVUMSPYSA-N 474.532 4.844 0 1 JJAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)cc1 587534445 DSYMCRIFOJUXQF-LSYYVWMOSA-N 472.493 4.549 0 1 JJAF Cc1ccn2c(Br)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc2c1 587541503 CBVSRINETGKTDN-DYESRHJHSA-N 451.276 4.814 0 1 JJAF CCOC(=O)Cc1c(CCC(=O)c2ccc(Br)cc2)[nH]c2c(C(=O)O)cccc12 587639192 XKEPKUDBYOATPE-UHFFFAOYSA-N 458.308 4.550 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](CNC(=O)OC(C)(C)C)C[C@H]2CCOC2)N1 587759016 ZSHBVQYUTSVLMO-NKSTXHLWSA-N 471.411 4.731 0 1 JJAF COC(=O)CN1C=C[C@@]2(c3cc(OC)ccc3CCN2C(C)C)c2cccc(C(F)(F)F)c21 962094809 XPTLGDNQPPXMLY-DEOSSOPVSA-N 460.496 4.731 0 1 JJAF CC(C)c1ccc([C@@]2(c3ccc(C4OCCO4)s3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962905148 ORWDEJFGMALTFA-HFZDXXHNSA-N 467.562 4.947 0 1 JJAF CC(C)c1nn(-c2ccc(Br)cc2)cc1[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21 962928357 XVXWQHBOZOYEFG-HSZRJFAPSA-N 467.411 4.695 0 1 JJAF Nc1ccccc1[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962931627 XMWMRGHXBRNHAZ-XTEPFMGCSA-N 452.510 4.658 0 1 JJAF C=Cn1c([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc2c1CCN(Cc1ccccc1)C2 962976731 ODDYSROZIAHOPY-CPJSRVTESA-N 483.946 4.767 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1ccc(C(F)(F)F)n1C)N(C(=O)c1ccccc1N)CC2 963144424 SILGYNHIHFGOEA-XMMPIXPASA-N 473.495 4.605 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cccc(Br)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216903 AQVUPQUQAURETB-RDGATRHJSA-N 497.389 4.573 0 1 JJAF COc1ccccc1CC[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963554174 SPWBUOKYIYQINI-BKMJKUGQSA-N 496.401 4.947 0 1 JJAF COC(=O)c1cc(OC)cc(OC)c1[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862544 BOSGYDCEWBWRDL-MZNJEOGPSA-N 499.560 4.525 0 1 JJAF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(S)n1-c1ccc(Cl)cc1 1857560461 QKSOZXHEIXYVHR-UHFFFAOYSA-N 472.961 4.543 0 1 JJAF CO[C@H](C[C@H](CCOC(=O)c1ccc(O)cc1)C(=O)O)C1=CCC[C@H](OCCCC(C)C)O1 2356792959 KDBNLPAHHNFRPZ-WWPVKYPJSA-N 464.555 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468.663 4.552 0 1 JJAF Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@@H](C)N3CCN(C)CC3)cnc12 84688164 GCVIBCLEAUEYBP-HXUWFJFHSA-N 458.606 4.893 0 1 JJAF CNC(=O)N1CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84723780 XHIMQCYKHSICAY-VWNXMTODSA-N 454.578 4.538 0 1 JJAF O=C(Nc1cnc2cccnn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 95564052 LBSYMVOKVDNCEV-UHFFFAOYSA-N 462.941 4.525 0 1 JJAF COc1cc(C)ccc1OC(=O)[C@H]1CCCN1C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 103276645 SIBWBLBVXFIQIE-GBXCKJPGSA-N 471.553 4.935 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)[C@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 144335427 KQUKOBIYBROAEB-OXZYVWHJSA-N 481.681 4.952 0 1 JJAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1 167789736 XPKASGCXNGORQS-GJEQZTTHSA-N 491.611 4.721 0 1 JJAF NCC[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1 169349940 AWQUIYNPVXQIKV-HHHXNRCGSA-N 459.609 4.703 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCC(=O)O 169695091 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0 1 JJAF CC[C@H](Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O 653909229 CWVIRPIZEKRUKC-GOSISDBHSA-N 462.512 4.892 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1cccc(CN3CCC4(CC3)OCCO4)c1)(C1CC1)N(C)[C@H](C)C2 962618242 BWUXHEVGLFXNSQ-DFXYEROKSA-N 492.660 4.573 0 1 JJAF Cc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(C)c1 962639642 VKUXELXRDHTDHV-IIHJLZSZSA-N 477.479 4.545 0 1 JJAF CC(C)(C)OC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)c1cccc(F)c1CCN2[C@H]1CCSC1 962697786 GPQCLAUATWHNPP-GYDRKIPBSA-N 492.657 4.736 0 1 JJAF CCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962714391 ONDRDONHESBDME-XJDIIYGHSA-N 474.495 4.696 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(Cl)cc2F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962719188 ZLBWPXHQCYMFFP-WIYYLYMNSA-N 491.840 4.823 0 1 JJAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)Nc4cccnc4)cc3)C2)c1F 1772615563 LUSVKHRABRCWBE-XMSQKQJNSA-N 463.557 4.838 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccccn1)C3 1772620169 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O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cccs2)cn1 95581472 TXBJBKSWCYKYSI-UHFFFAOYSA-N 478.624 4.735 0 1 JJAF O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)s1 96905432 HEEDSKVBXKNPEE-UHFFFAOYSA-N 454.323 4.802 0 1 JJAF O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 98083321 HWIZEKYHZJMIJK-UHFFFAOYSA-N 477.490 4.916 0 1 JJAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OCc5ccccc5)c4)ccc31)[C@H]1CC[C@H](C2)N1 100632976 ZYQOPXGTZPRFLN-NTKDMRAZSA-N 458.583 4.939 0 1 JJAF Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CC[C@@]314 100829818 BUCQPZTYYWJXTA-JGZPXTCXSA-N 456.586 4.743 0 1 JJAF COc1cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(O)CCCC2=N3)cc(OC)c1OC 102576365 SGDBTXNIZXDANF-QFIPXVFZSA-N 492.532 4.660 0 1 JJAF C=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 140300050 KOFQUECXGWLVGA-UHFFFAOYSA-N 464.529 4.645 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H]1OCCc3ccccc31)CC2 144230538 HARHYTWTAWLZHK-MHZLTWQESA-N 489.543 4.717 0 1 JJAF C[C@]1(C(=O)O)CCN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C1 145659577 YBYUAZSDFQBWOR-DFBJGRDBSA-N 464.543 4.939 0 1 JJAF CC(C)CN(Cc1ccc(-c2ccccc2NS(C)(=O)=O)s1)S(=O)(=O)Cc1ccccc1 148816824 LCFOXXDRQDOSHX-UHFFFAOYSA-N 492.688 4.775 0 1 JJAF COc1cc(OCc2csc(-c3ccno3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205722012 HEYYTJUHMHNLMD-UHFFFAOYSA-N 481.515 4.912 0 1 JJAF Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)C(F)F)n3)nc2)ccc1F 221908180 WWYFVFJZLKWRGV-QWQRMKEZSA-N 472.471 4.781 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299881789 OQWIKVVZNIUXKM-BPUDTRNYSA-N 487.358 4.944 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128755 QESCSPPLASFZMJ-UHFFFAOYSA-N 473.365 4.876 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2c(F)cnc(Br)c2[nH]1)c1ccc(F)cc1 587169897 FETALWCJKVOCLU-UHFFFAOYSA-N 471.308 4.528 0 1 JJAF Cc1cc(F)c2[nH]c(-c3cc(I)ccc3I)nc2c1 587178484 CYSWAUGXADWWJK-UHFFFAOYSA-N 478.046 4.887 0 1 JJAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587371746 CWOIWYQOMGUNDT-HFZDXXHNSA-N 475.545 5.223 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(I)ccc1Br)O2 587385289 CEYFYVIULVGEIN-OAHLLOKOSA-N 458.093 4.651 0 1 JJAF O=C(O)CC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548767 VNVCXYJFYGTLCW-REWPJTCUSA-N 469.287 4.877 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(F)c1I 587572579 WDRBANOASSCGQX-JXFKEZNVSA-N 462.214 4.839 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587584075 VUPUPEUNKDXJKV-LEAFIULHSA-N 473.525 4.732 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(c3cccc(Br)c3)C2)N1 587679938 NCRNCEAXWZJRFE-CWTRNNRKSA-N 454.181 4.991 0 1 JJAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587696387 KGDPHSGLIHONRI-GTJPDFRWSA-N 478.749 4.534 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CO)OC=C2OCc2ccccc2Cl)N1 587699384 SIJPQQVQWXQNAD-DMZKTXOQSA-N 480.761 4.936 0 1 JJAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587706123 OFRCWZOFBZUYGG-MLCYQJTMSA-N 462.285 4.678 0 1 JJAF COCCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587744896 DBWGBNLDAAMZDV-DGCWBMGLSA-N 459.400 4.658 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(/C=C/C(=O)O)n(C)c2)N1 587752428 DQBWEZCHEVOSTJ-LJOWBLESSA-N 469.354 4.851 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C\c1cccnc1)Oc1cc(O)ccc12 587778246 LVVOCAWVXKQWQA-KVWPZFOASA-N 453.311 4.900 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587799964 VKLHQIZOPUAZOD-CMJOXMDJSA-N 462.359 4.771 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 587859491 JRCJNRVMWFPLNR-AWEZNQCLSA-N 474.344 4.958 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(F)cc3Cl)(C(F)(F)F)N12 962666212 MKHGSIQSMFYYQF-RTWAWAEBSA-N 452.835 4.932 0 1 JJAF NC1=C(c2ccccc2)[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962710584 LXJMSFAWNQHIBB-YKSBVNFPSA-N 454.423 4.528 0 1 JJAF Cc1ccc([C@]2(c3ccc(F)c(F)c3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)nc1 963155325 YCZIUBFLWJODPB-MHECFPHRSA-N 487.528 4.663 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1OC[C@@]21C[C@@H]1c1ccccc1F 963233607 PCYXFEQAXVUNTA-NHTNBVDVSA-N 466.512 4.783 0 1 JJAF CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(S(C)(=O)=O)cc2)cc1 1772580754 BBXMLSPKGUCCQI-BYYHNAKLSA-N 479.642 4.762 0 1 JJAF Cc1noc(C)c1-c1cc([C@@](O)(c2cccnn2)[C@@H]2CCC(C)(C)O2)c2[nH]c(C3CC3)nc2c1 1772629713 BGEAYKYEOJIUHJ-HFZDXXHNSA-N 459.550 4.696 0 1 JJAF Cc1ccc2nc(-c3ccc(F)cc3)c(OCCNS(=O)(=O)c3ccc(F)c(Cl)c3)n2c1 1772647254 SZKYTONXXMJRFQ-UHFFFAOYSA-N 477.920 4.599 0 1 JJAF CC(C)CNc1cncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c1 1857542621 XYXKCGHVPIVMBX-SWNXQHNESA-N 492.395 4.863 0 1 JJAF COc1ccc(N2C[C@H](NC(=O)c3cc(C(F)F)cc(C(F)(F)F)c3)CC2=O)cc1Cl 1857551119 DPDCFZGXQZXANO-CYBMUJFWSA-N 462.802 4.840 0 1 JJAF CN(C)CCOc1ccc2nc(SCc3ccccc3)n(Cc3cccs3)c(=O)c2c1 1857555562 UHADVCJRXPJDCB-UHFFFAOYSA-N 451.617 4.739 0 1 JJAF CC(C)[C@@H]1NC(=O)CC[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O 1857557693 WIUHRDSHXINRAW-SQHAQQRYSA-N 471.686 4.666 0 1 JJAF CS(=O)(=O)c1ccc(OCCCC2CC3(CCN(C(=O)OC4CCCC4)CC3)C2)cc1F 1857652962 DZYHVKVTPSWVRF-UHFFFAOYSA-N 467.603 4.960 0 1 JJAF CN1C(=O)C2=C[C@H]3[C@@H]4[C@H](c5c(c6ccccc6n(C)c5=O)OC4(C)C)[C@@]2(OC3(C)C)c2ccccc21 2356539706 XLBDXPCQJKIUQL-LIFUSRFLSA-N 482.580 4.646 0 1 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2)c1OC 4078000 CVIZLVPBLGTZAF-WIOPSUGQSA-N 464.949 4.808 0 1 JJAF CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@H]1c1cc(Br)ccc1OC 4153214 OHEQZXISIBSNSJ-UNMCSNQZSA-N 475.383 4.865 0 1 JJAF CC(C)CN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S 13642244 CNYKBABXMRHIQQ-UHFFFAOYSA-N 482.241 4.828 0 1 JJAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCc3ccccc3)C(=O)N12 15968301 PAWWHUDHBQNLSL-BXKMTCNYSA-N 464.525 4.552 0 1 JJAF biogenic C[C@@](O)(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23360882 CGOSWAKWGGDJPJ-GDLZYMKVSA-N 480.599 4.682 0 1 JJAF CCCC1=NC(C(F)(F)F)(C(F)(F)F)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29312934 WDYSVLPLARKDGE-UHFFFAOYSA-N 496.415 4.938 0 1 JJAF Cc1cn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2F)c(=O)nc1N 29396865 HOYMCLBCVGEXOY-CMTIAEDTSA-N 485.559 4.768 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 36188585 AFGPVEOKJNPCNZ-PFKSEXIJSA-N 457.659 4.597 0 1 JJAF CC(C)C(=O)NCc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40487436 OXWCBNKJFVARHS-MOXPCZPISA-N 476.360 4.557 0 1 JJAF COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCc1ccoc1)C(=O)OC 40874764 JKWBGEZEBFVNFX-SZGKHGPOSA-N 478.626 4.910 0 1 JJAF O=C(O)c1nc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)ncc1C(F)(F)F 58541189 FNFIFUITZVRZNC-UHFFFAOYSA-N 480.328 4.961 0 1 JJAF Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)C(C)(C)CO)ccc21 58591791 ICCWLTVCIXVGMW-UHFFFAOYSA-N 457.530 4.517 0 1 JJAF COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(C(F)(F)F)c1 66066633 CDGHAZKBGHJYNI-PXNMLYILSA-N 453.394 4.617 0 1 JJAF Cc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccccc32)[C@@]12Cc1ccccc1C2=O 66260159 JZJBBZNFVXTDTP-LSGCGUROSA-N 452.579 4.740 0 1 JJAF CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196211 VGMQPJGEQDEGSF-OAHLLOKOSA-N 454.537 4.587 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95679544 QSOWRIJEXJJTJS-FYQCMVGJSA-N 499.696 4.812 0 1 JJAF CC(C)c1n[nH]c2c1[C@H](c1cccnc1OCCO)N(c1ccc(-c3ccsc3)cc1)C2=O 96177053 CHIGAIXOKHDICR-QHCPKHFHSA-N 460.559 4.778 0 1 JJAF O=C(O)CCC(=O)N1NC(c2ccc(Br)cc2)=C[C@H]1c1ccc(Br)cc1 108954553 FPXMMRQZBPQHEH-KRWDZBQOSA-N 480.156 4.505 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C2 144187203 BWYAGNFNCTXXMO-JTHBVZDNSA-N 459.517 4.817 0 1 JJAF COc1cc(CCC2=NC(=O)N[C@@H](c3ccccc3)[C@H]2C(=O)CCc2ccc(O)cc2)ccc1O 169729747 NBWHYJHQFOWTJH-SXOMAYOGSA-N 472.541 4.763 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCCc1cccc(F)c1 206944539 COTPXDCZRIDSMA-NRFANRHFSA-N 490.940 4.726 0 1 JJAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1 254103611 UXVXSJBUVDBIMX-JWWUTVNUSA-N 498.671 4.680 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255261849 QYGPFTLXAZGSEF-XFYKLYLOSA-N 492.741 4.827 0 1 JJAF C[C@H]1CC[C@@H](Oc2ccnc3c(Br)cccc23)CN1C(=O)c1ccccc1-n1nccn1 299862329 JMDXXFJEIOYRMI-DLBZAZTESA-N 492.377 4.650 0 1 JJAF O[C@H](c1ccc(Br)cc1)c1nc2cc(Br)c(Br)cc2[nH]1 586997127 NPIZBDZCNZCVFX-CYBMUJFWSA-N 460.951 4.932 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5Cc6ccccc6S5)[nH]c4c3)cc2)CC1 587038539 AEZNLMKYUFJYAY-AREMUKBSSA-N 483.641 4.952 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4Cc5cc(Cl)ccc5O4)[nH]c3c2)cc1 587079765 GRWIJPZYOHEAOD-OAQYLSRUSA-N 455.923 4.702 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(OC)c(Cl)cc4[nH]2)cn3C2CC2)CC1 587173193 SMHPZSLKRHZIFV-UHFFFAOYSA-N 495.986 4.823 0 1 JJAF CN(CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)OCC1c2ccccc2-c2ccccc21 587193520 CKDHDNTVVHXFOE-UHFFFAOYSA-N 455.514 4.758 0 1 JJAF O=C(O)CC[C@]1(c2ccc3c(c2)CCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350111 RCEDSQKGFZHNOU-XNMGPUDCSA-N 475.472 4.535 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1OCCCO 587538234 DMENGYZKMGOCNX-REWPJTCUSA-N 471.303 4.619 0 1 JJAF COC(=O)c1nn(-c2ccccc2)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552085 NKMYTAOKMXYUDR-AUSIDOKSSA-N 476.872 4.721 0 1 JJAF Cc1c(C)c2ccc(OC[C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2oc1=O 587611986 SUKFXHGWPGYUPM-KCWPFWIISA-N 458.466 4.915 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(c3cccc(Br)c3)COC2)N1 587678277 IZJFKSNGVHGCDJ-VOJFVSQTSA-N 455.165 4.894 0 1 JJAF COc1ccc(I)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587736517 ATKWSCDMQNGOLP-VVVCHXIZSA-N 476.127 4.825 0 1 JJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1I 587739768 VTFRMLQEQDHYAL-XTZNXHDOSA-N 490.154 4.999 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](N=O)C(=O)Nc2cccnc2)N1 587740032 CKCLCMRRPRQBQS-ZGFCVWDJSA-N 483.341 4.535 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)N1 587767550 ROCHXAKTVMNOJQ-WXTAPIANSA-N 495.440 4.929 0 1 JJAF COC(=O)c1cc(-n2c(O)cc(Cc3ccccc3)c2OC)c(Cl)cc1Br 587937385 QOMDWCYFSAPVOC-UHFFFAOYSA-N 450.716 4.985 0 1 JJAF COc1cc(Cl)cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c1O[C@@H](C)C(=O)O 962718325 YAJZAWHIYXHPGZ-YHQOMNDMSA-N 465.974 4.793 0 1 JJAF N=c1sc(-c2cccs2)nn1C[C@@]1(c2ccco2)c2c(F)cccc2C[C@@H]2CCCN21 963099338 PDZJBQADLSMUBL-QMHKHESXSA-N 452.580 4.849 0 1 JJAF CN(C)CCCNC(=O)c1cc([C@]2(Cc3ccccc3)NCCc3c(Cl)cc(Cl)cc32)c[nH]1 963113051 UTZXYBDIYQQEMZ-SANMLTNESA-N 485.459 4.635 0 1 JJAF CC(C)=CCC[C@H](C)[C@@H](C)[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963684535 DXZUSSNMSRDTKB-UURBWOCOSA-N 478.633 4.860 0 1 JJAF C[C@]1(CC(=O)NCCc2ccccc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833502 WLMKXRQKHGVSNS-GDLZYMKVSA-N 453.586 4.857 0 1 JJAF Cc1cccc([C@@H]2[C@@H](C(=O)NCc3ccccc3F)OCC(=O)N2c2ccc(F)c(Cl)c2)c1 1857643318 WUGJTXRNFNZMKJ-RPWUZVMVSA-N 470.903 4.716 0 1 JJAF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@@H](O)[C@H](C)C(=O)CC 2356328376 UDBCKHVMMVRQSN-WOXXQNGMSA-N 464.687 4.759 0 1 JJAF CC1=CC[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)CCC1 2356424481 PPADMZQKLQKZMX-ZVJYEAQQSA-N 477.667 4.876 0 1 JJAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3cc(C(C)(C)C)nn3C)on2)c(C)c1 61908154 JSQSCOBFAKXJHH-FQEVSTJZSA-N 479.581 4.642 0 3 JJAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)[C@@H](c2ccccc2)C2CCCC2)C3)cc1C 26972745 UXUCAHGKRZXKNY-BDYUSTAISA-N 487.600 4.560 0 1 JJAF CS(=O)(=O)Oc1ccc([C@@H]2[C@@H](CC[C@@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 28528761 KHHAYRQKHXESOJ-WXFUMESZSA-N 487.524 4.521 0 1 JJAF CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)O)cc2Cl)c(Cl)c1 28823591 XHGMYKUMNYJNAH-UHFFFAOYSA-N 480.377 4.696 0 1 JJAF COc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC 49037588 JRRYENJTDMKDRR-UHFFFAOYSA-N 469.519 4.636 0 1 JJAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C/C(=C\c5cnc(-c6ccccn6)nc5)[C@@H]4O)[C@@H]3CC[C@@H]12 52565944 HZQDSHRIMNNMCZ-UYFXKNMZSA-N 470.617 4.532 0 1 JJAF O=C(CN1CCCC1)Nc1ccc(Cc2ccc(NC(=O)CN3CCCC3)c(Cl)c2)cc1Cl 66098757 SPZVGANHVLSLFP-UHFFFAOYSA-N 489.447 4.653 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCC2CCCCC2)co1 82074265 JIJAOEODQRVZHS-XMMPIXPASA-N 475.589 4.662 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccccc1F 82151918 YADPINJSJMCFPU-UHFFFAOYSA-N 494.611 4.761 0 1 JJAF OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1 96274028 JBIVMEZMEYVJHE-RTWAWAEBSA-N 477.552 4.933 0 1 JJAF COC(=O)c1ccccc1S(=O)(=O)N[C@@H]1CCCCCCCCCCC(=O)O[C@@H](C)CC1 103218238 OKPCIFSVBPWUQB-VQTJNVASSA-N 467.628 4.747 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3ccc(F)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 115456601 IQQSAJSBQYLYIH-KDURUIRLSA-N 492.039 4.734 0 1 JJAF O=S1(=O)CC=C(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 117685796 LOQGMWYHNDJJBG-UHFFFAOYSA-N 478.553 4.574 0 1 JJAF COc1cc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]2c2ccccc2OC)ccc1-c1ccsc1 169695436 HTVPXRPDSDDWPE-PKTZIBPZSA-N 463.555 4.931 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3cccnc3OC(C)C)cc2)o1 169696331 YGLUIKASCANTOX-DHIUTWEWSA-N 460.530 4.936 0 1 JJAF Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)N(CCO)c4ccccc4Cl)cn3)c2)cn1 299818700 AJPDVIDWGGIEKL-UHFFFAOYSA-N 490.951 4.512 0 1 JJAF O=S(=O)(N[C@H]1CCC2(OC1)c1ccccc1CCc1ccccc12)c1ccc(Cl)cc1 473137053 WFVHWGFNHWUJKJ-NRFANRHFSA-N 453.991 4.840 0 1 JJAF Clc1nccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1Br 586979105 GSEXPYYRRVNQID-UHFFFAOYSA-N 469.895 4.694 0 1 JJAF COC(=O)c1cc(Cl)c2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2c1 587006837 QDSSTPZWYUWUDB-UHFFFAOYSA-N 472.726 4.642 0 1 JJAF O=C(CSCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)Nc1ccc(C(F)(F)F)cc1 587114444 UEPGVDQFIRDFEJ-UHFFFAOYSA-N 488.495 4.513 0 1 JJAF Nc1ccc(-c2ccc3nc(CCn4cc(Br)c(C(F)(F)F)n4)[nH]c3c2)cc1N 587117853 HBICQXLKEQRSRM-UHFFFAOYSA-N 465.277 4.615 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587141551 SVSJVSGVASJCGV-NSHDSACASA-N 467.847 4.978 0 1 JJAF O=C(Nc1cccc(-c2nc3cc(I)cnc3[nH]2)c1)c1ccc(F)cc1 587163703 RNWYACSLPYWPSD-UHFFFAOYSA-N 458.234 4.621 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)c(O)c2[nH]1)c1ccc(F)cc1 587171569 SDZBHOFQWJPUMZ-UHFFFAOYSA-N 462.300 4.638 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc(CCNC(=O)OCc5ccccc5)[nH]c4c3)o2)cc1 587228059 GWJVUXWGYPSMBE-UHFFFAOYSA-N 469.501 4.757 0 1 JJAF C[C@]1(c2ccc(NC(=O)CCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340517 VZXVTKAYHWABJE-AZGAKELHSA-N 463.461 4.609 0 1 JJAF COC(=O)C1CCN(C(=O)Cc2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)CC1 587364611 YLXSEYYCEUWQHQ-UHFFFAOYSA-N 458.514 4.611 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587667874 WCSLCRYKKKOEMY-UHFFFAOYSA-N 460.509 4.507 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3ccccc3Cl)CC2)N1 587702389 ZFXVPTXEOJFPBQ-CYBMUJFWSA-N 451.767 4.907 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587770200 RAGKRMAIXHKYTN-AUBMYDRESA-N 489.429 4.793 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770874 RSCBLYHGZFDQOR-UVBSCNOISA-N 457.384 4.926 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587772256 ZCMCSBSTDDWIID-VOIUYBSRSA-N 475.402 4.849 0 1 JJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CSc1nncn1C 587849059 ZBBGPNHYHMNKHH-WHEQGISXSA-N 491.430 4.815 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 587873267 XBCFMNCZLMFIRT-UHFFFAOYSA-N 495.532 4.586 0 1 JJAF N=C1N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ccc(C3=CCCOC3)cc12 653833201 ATJYSDBHTACSOH-AREMUKBSSA-N 488.931 4.695 0 1 JJAF C[C@@]1(c2c(F)ccc(F)c2Br)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705146 JLWQVVNFFXQHAX-CXAGYDPISA-N 468.191 4.748 0 1 JJAF O=C(O)c1ccccc1[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962767694 QCCNIEZVFYQVNB-OFNKIYASSA-N 461.386 4.601 0 1 JJAF COC(=O)c1cccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1Br 962954603 KJIDFELIIXYVKO-LJQANCHMSA-N 484.312 4.995 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(Oc3ccccc3)cc2)NCCc2c(C(=O)O)cccc21 963118349 CAJCINLMXDNFNH-NDEPHWFRSA-N 484.508 4.779 0 1 JJAF CC1=C[C@@]2(NCCc3c(Cl)cc(Cl)cc32)/C(=C/NNc2ccc(Cl)cc2)C(=O)O1 963121387 LCURKYWJFQGWDT-DGKKPVBHSA-N 450.753 4.949 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cccn1Cc1ccccn1 963904801 SWERQRCPCWCIGW-PXDATVDWSA-N 461.562 4.966 0 1 JJAF Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@@H](C)O)C5)ncc3F)cc2n1C(C)C 1857639639 YJGGMTJSWVEDCJ-OAHLLOKOSA-N 493.562 4.538 0 1 JJAF C[C@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356404720 VJZLXWOKCKPDRO-JQGMCHCGSA-N 490.725 4.650 0 1 JJAF C[C@@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@H](O)C[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@]57CC[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O 2356529842 UIYLAWWWFYWOAN-SOGDWNBDSA-N 488.709 4.658 0 1 JJAF COC(=O)[C@](O)(C[C@H](C)CCCC(C)=CCCC(C)=CCCc1ccoc1)[C@@](C)(O)C(=O)OC 2356608957 XNPSWLTVIZNGCO-VYCLJVNGSA-N 478.626 4.910 0 1 JJAF CO[C@@H]1c2cc3c(nc2[C@]2(C)OC(=O)C[C@@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 2356798201 OYYZMRLGAAQTPV-UDKKOEHZSA-N 463.530 4.814 0 1 JJAF O=C(NCCOc1ccccc1)[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2c3ccccc3C[C@@H]12 15952411 MQLFFMWHYLYPGO-GMKZXUHWSA-N 452.476 4.999 0 3 JJAF CN(c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1)C1CCCCC1 3955171 AGZDXQPSNMAATG-UHFFFAOYSA-N 498.027 4.990 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)cc1OC 4054139 MPLKYFZYSLOYEU-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF COc1cc([C@@H]2COc3cc4c(cc3[C@@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 13378542 CMIPGPXJTWZURY-IDISGSTGSA-N 462.498 4.661 0 1 JJAF biogenic CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccoc1 13780905 XXEAMYVAIRZBEQ-QSEAXJEQSA-N 498.620 4.539 0 1 JJAF COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1 13818098 SMFGROCXHRURCX-UHFFFAOYSA-N 476.574 4.856 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1 26144868 KHCVBQLHKXPRJT-GMLYINLCSA-N 494.613 4.765 0 1 JJAF O=C(O)Cc1ccc(COCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 26647261 PCPNCWCLBSPENB-MUUNZHRXSA-N 479.020 4.891 0 1 JJAF CCCC(=O)c1cnc2c(OCCOCCOCCO)cccc2c1Nc1ccc(F)cc1C 26655601 RFXKSOZRAZDIKX-UHFFFAOYSA-N 470.541 4.813 0 1 JJAF CCSCCNC(=O)[C@@H](CC(C)C)SC[C@@H]1CCCN1C(=O)OCc1ccccc1 28100521 PEWZJPCVDVJOIB-LEWJYISDSA-N 452.686 4.805 0 1 JJAF CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Cl)c3oc2=O)cc1 58511556 SHXNECBNIHGSBH-UHFFFAOYSA-N 450.672 4.638 0 1 JJAF CCC[C@H](N[C@H]1CCc2cccc(Cl)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71335273 ZQZDVBKDVXHBPB-REWPJTCUSA-N 472.077 4.622 0 1 JJAF CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)n2)c1C 72110943 SSYPIIPRUWAYCB-UHFFFAOYSA-N 486.498 4.949 0 1 JJAF CCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F 73196169 KKFNCSCZYDWYCE-UHFFFAOYSA-N 459.424 4.739 0 1 JJAF O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1 84634839 ZZPWMQUTOYIKOF-HXUWFJFHSA-N 490.368 4.538 0 1 JJAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@]1(C(=O)O)C[C@H]3O 84858046 JIFNDZCDNLFAKC-WNIBOWSSSA-N 464.687 4.865 0 1 JJAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 95574914 YLIBYDKWVPKMKX-YTFSRNRJSA-N 458.668 4.637 0 1 JJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873338 BIKAXBOQSLKUBU-OYUWMTPXSA-N 462.540 4.697 0 1 JJAF Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nn(C)c1=O 96178398 CMRQSUMZGCSHON-MMTVBGGISA-N 475.589 4.716 0 1 JJAF COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1 101118520 VCCYTIFUNPMUAI-ZKGSSEMHSA-N 453.671 4.805 0 1 JJAF COCC1=Nc2nc3ccccc3n2[C@H](c2cc(Br)ccc2OC)/C1=C(/O)OC 103538882 RDSBEUPAQXUJHJ-LAFOYAEKSA-N 458.312 4.545 0 1 JJAF COC(=O)[C@H](Cc1ccccc1)OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1 114956755 TUUFTMIGNYKJRE-QHCPKHFHSA-N 464.539 4.547 0 1 JJAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2cccc(Cl)c2)C1 141960829 PKXYIAQHQHIJLQ-UHFFFAOYSA-N 453.753 4.550 0 1 JJAF COCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695404 JGVPBWVZQHDUJY-GOTSBHOMSA-N 463.555 4.896 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCO)cc2)s1 169695568 RILDIIWENFCDDH-DNQXCXABSA-N 477.582 4.593 0 1 JJAF CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2ccc(F)cc21 169703204 WTABVCIEPJSJHQ-UHFFFAOYSA-N 466.488 4.680 0 1 JJAF O=C(C[C@@H]1CC=CCCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 253782789 UKJMKJLWGIJYMN-LADGPHEKSA-N 483.008 4.884 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cc(C)cnc1Cl 261098817 FXGXCROVEVXOIR-KRWDZBQOSA-N 460.317 4.713 0 1 JJAF O=C(NC1(c2ccc(Cl)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 299845081 JQJIBNBBOIZWBL-MXVIHJGJSA-N 475.980 4.670 0 1 JJAF Cc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1 473158161 VODIBEKGROJAHQ-UHFFFAOYSA-N 454.494 4.913 0 1 JJAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ccccn1 473179395 JRFLKSAMAYDDDH-VDGAXYAQSA-N 453.468 4.723 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc2c1 587004148 ZZRILQNDWANGBZ-UHFFFAOYSA-N 492.171 4.857 0 1 JJAF O=C1CCc2cc3nc(-c4ccc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)[nH]c3cc2N1 587171821 WXXQRWATADGMHZ-UHFFFAOYSA-N 470.913 4.708 0 1 JJAF COc1cc(CC[C@@H](O)Cc2nc3cccc4c3c(c2Cc2ccc(O)c(OC)c2)CC4)ccc1O 587214241 POTKODGMNWBGHP-OAQYLSRUSA-N 485.580 4.889 0 1 JJAF C=CC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587244180 MTCWQWJZUYQXQZ-UHFFFAOYSA-N 452.923 4.809 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)[C@H]1c1ccc(F)cc1 587330379 OBJLTUGKQVXFTC-UNMCSNQZSA-N 478.419 4.592 0 1 JJAF O=C1c2cccc(O)c2C2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)cccc21 587352643 LMZZBIVOMBRPJJ-HSZRJFAPSA-N 468.436 4.790 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354963 WDWVZNRATCXQLM-ZHCXBKRASA-N 450.462 4.603 0 1 JJAF CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587499377 IOVRYBQUAMHJHV-VWLOTQADSA-N 465.937 4.548 0 1 JJAF COCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587540412 OHZBLTDMMVNHOR-REWPJTCUSA-N 471.303 4.883 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(Cc2cccc(C(F)(F)F)c2)nn1 587551054 XWMROUTWFBYGQA-OFNKIYASSA-N 467.403 4.754 0 1 JJAF Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCC(C)CC3)nc12 587585978 AIBMCQGSHNCTBC-NVQXNPDNSA-N 497.551 4.648 0 1 JJAF O=C(c1ccc(Cn2cc(Cl)cn2)o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656026 SYKYHDVFXWGNKA-UHFFFAOYSA-N 466.831 4.521 0 1 JJAF COC(=O)c1cc2nc(Cl)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2n1C 587705262 LXDJJDAZVOWPMJ-YYSFKGJASA-N 466.738 4.539 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2N)(c2ccccc2C(=O)O)N1 587746981 KDBVLTQOEHQITA-ZAMGYDSWSA-N 455.327 4.695 0 1 JJAF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(OCc2ccccc2)=CN1CC(=O)O 587758304 ILNLPTKFFKEDGW-MYYSRTQBSA-N 487.369 4.680 0 1 JJAF Cc1ccc([C@]2(C(C)(C)N3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587769611 YLLUFUFXJSZADB-XDHUDOTRSA-N 461.419 4.785 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587789574 BADXOTUASIWGNG-IVCQMTBJSA-N 488.445 4.983 0 1 JJAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)C[C@]12O 587824130 YNMCFWXWFOSEFL-BVDZBYRESA-N 468.451 4.912 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1cn2cc(C(F)(F)F)ccc2n1 587868679 RNVPCFRYJLPRJW-UHFFFAOYSA-N 469.345 4.522 0 1 JJAF COc1cc(OC)cc([C@]2(c3ccccc3OC(C)=O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962619611 DXFHKCLXGBVITA-LBEKAKSKSA-N 491.584 4.815 0 1 JJAF CC(=O)C[C@@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963029270 YHPGSGPSEMNNQG-AVRDEDQJSA-N 478.854 4.710 0 1 JJAF COc1ccc2c(c1OC)[C@](c1nc3ccccc3n1C)(C1CC1)N(C(=O)c1ccccc1N)CC2 963134397 CDDSFPGXIQYQOC-LJAQVGFWSA-N 482.584 4.525 0 1 JJAF Nc1sc2c(c1[C@@]1(c3cccnc3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)CCC2 963181652 ORPAYXCCUWFZCT-JTSKRJEESA-N 493.938 4.777 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(CC(C)(C)CC(=O)O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795441 FPUPZJTZISURQG-MUUNZHRXSA-N 492.572 4.559 0 1 JJAF C[C@H](c1ccc2ncc(-c3ccc(F)cc3)cc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21 1772572383 XMKDIWMMKVZZDB-OAHLLOKOSA-N 450.481 4.585 0 1 JJAF CCn1c(C(=O)N[C@H](C)CO)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 1772627937 SLBBZSWGKDNDJZ-NLFFAJNJSA-N 472.670 4.819 0 1 JJAF COc1ccc2[nH]cc(C3CCN(CCN4C(=O)C[C@@H](c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1 1857611967 LAJRCGYWMBTWLT-QFIPXVFZSA-N 488.563 4.519 0 1 JJAF COc1cc2c(NC3CCNCC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 1857637654 QUDNDJNGIQINLE-UHFFFAOYSA-N 464.610 4.840 0 1 JJAF Cn1c(N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)cc2ccccc21 1857770211 LELUQJXOLYUADR-AWEZNQCLSA-N 489.452 4.631 0 1 JJAF O=C(O)C[C@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 2356310970 YBPDEZXATSQKBO-ZBFHGGJFSA-N 465.447 4.756 0 1 JJAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 13660494 PSKFXLOBYRBVIG-AREMUKBSSA-N 476.916 4.747 0 3 JJAF COC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(Br)cc1 95600770 QKXWHGOSWUHZGY-SFHVURJKSA-N 465.800 4.981 0 3 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055914 FASNTVJUKHNWIA-MJRZITLZSA-N 497.792 4.857 0 1 JJAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4056021 IRVLTFZGQICYKJ-KLJDGLGGSA-N 487.987 4.836 0 1 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)c1OC 4209062 HOLLMPSRKDILFT-REWPJTCUSA-N 470.978 4.869 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214638 SGZJGTDIQUKPCZ-QTPAZIJBSA-N 481.431 4.891 0 1 JJAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OC3CCCC3)C(=O)O)cc2)c1 13488331 SEVMOMXKNHEDMT-QFIPXVFZSA-N 453.539 4.550 0 1 JJAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(C(F)(F)F)cc1 13747122 JBRMKWSIIOLAAC-UHFFFAOYSA-N 462.541 4.647 0 1 JJAF C[C@@H]1C(=O)[C@H](C[C@H]2c3[nH]c4ccc(O)cc4c3CCN2C=O)C[C@H]2c3c(c4ccccc4n31)CCN2C 14619682 LPKTWYBNAVVZIC-PCAGQGRLSA-N 496.611 4.653 0 1 JJAF biogenic CC(C)C[C@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958466 QIAMXJOTBUUWIA-BSYIANFGSA-N 498.627 4.812 0 1 JJAF biogenic CCOC(=O)N1CCC[C@H]2[C@H](/C=C/c3ccc(-c4cccnc4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]21 28712078 MNBRHNYBTNIPJE-SQOKAJRQSA-N 461.562 4.592 0 1 JJAF CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1 28885330 OGSXDXRVJQCSNO-UHFFFAOYSA-N 469.549 4.575 0 1 JJAF CO[C@H]1CN(CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)nc2cc(C)ccc21 29129087 XXWKAPSDJYNICL-SVBPBHIXSA-N 460.622 4.896 0 1 JJAF CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1 36351522 ZJHQVUWPGYYYDW-IBGZPJMESA-N 485.535 4.668 0 1 JJAF O=S(=O)(NCCCCCO)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1 40576356 NAPYUJMWISIUAE-UHFFFAOYSA-N 455.420 4.832 0 1 JJAF O=C1c2ccccc2[C@@](NC[C@H](O)c2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 40764167 YUVZTNZEPHNTQT-LMSSTIIKSA-N 450.538 4.573 0 1 JJAF CCCCN(Cc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40916147 PODSFDFGSIIPFC-QFIPXVFZSA-N 479.369 4.509 0 1 JJAF CN(Cc1ccc(C(=O)O)cc1)C[C@@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 40936706 FUUFTTHBAIVYFY-DEOSSOPVSA-N 473.573 4.712 0 1 JJAF COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccc(F)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71331083 YCMZIWKNBMLCBK-IRXDYDNUSA-N 482.508 4.595 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(F)cc(F)c3)nc(N(CCO)Cc3ccccc3)n2)cc1 82065789 GUAJCBJEVCSGGZ-UHFFFAOYSA-N 493.514 4.562 0 1 JJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCc2ccccc2N)cs1 82074761 YZLJBORNILVBCZ-UHFFFAOYSA-N 487.585 4.712 0 1 JJAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC 82224928 ZYADOKROPPRCRV-UHFFFAOYSA-N 468.598 4.929 0 1 JJAF CO[C@@H]1C(=O)N(CCCn2cnc3c(NCc4ccccc4)ncnc32)[C@@H]1c1ccc(C(C)C)cc1 84711825 VNMKAJHPKFFRAJ-RPBOFIJWSA-N 484.604 4.550 0 1 JJAF CCc1nc2ccn(CC(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 95581341 BRVNNIGOENBZSY-DEOSSOPVSA-N 479.588 4.799 0 1 JJAF COc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1OC 102691943 JXUPGPOABOEXNA-QFIPXVFZSA-N 492.557 4.957 0 1 JJAF COP(=O)(OC)/C(=C\C1=CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CN1)NC=O 102963783 WAEOKINVFKZWOU-ITYLOYPMSA-N 489.512 4.756 0 1 JJAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc2[nH]ccc12 114099684 PPGVJLPSUVSTSM-LJQANCHMSA-N 467.585 4.879 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)OCc1cccc(C)n1)CC2 144231348 QJYMNJYFSIKNAF-UHFFFAOYSA-N 478.520 4.917 0 1 JJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2F)c(C)c1CC(=O)O 168928603 NUNQBDKAIYBWAN-UHFFFAOYSA-N 450.297 4.874 0 1 JJAF Nc1nccn2c1c(-c1cc3ccccc3[nH]1)nc2[C@H]1CC[C@H](CNC(=O)c2ccoc2)CC1 299813784 XSVPDCAXUBADNQ-QAQDUYKDSA-N 454.534 4.757 0 1 JJAF O=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(F)cc(C(F)(F)F)c1 473110121 VCUDHYXMFJECKX-UHFFFAOYSA-N 464.503 4.805 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ncc(C(F)(F)F)cc5[nH]4)[nH]c23)cc1 586952900 JNHXWVZYRWYAQJ-UHFFFAOYSA-N 487.463 4.934 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)ccc1Cl 586963998 UNPXSEJUMVQVOQ-UHFFFAOYSA-N 469.851 4.904 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc(-c5csc(N)n5)c4)[nH]c3c2)cc1 587022581 ZZRAWNUZIJSECG-UHFFFAOYSA-N 477.571 4.745 0 1 JJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)nc2n1 587114487 BTHARWLYPQGUMJ-UHFFFAOYSA-N 489.571 4.781 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@H]5c5cccc(F)c5)[nH]c4c3)cc2)CC1 587162028 GQIYEWLKWCFELQ-LOSJGSFVSA-N 483.591 4.973 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)cnc(Cl)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240043 PXJFFLUPHIXVRT-YOKVUHJFSA-N 485.810 4.929 0 1 JJAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354066 SWRKQUKGBDTAGV-RSXGOPAZSA-N 450.462 4.748 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Cl)c(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413721 PMDOKWDAQYVMIV-SPLOXXLWSA-N 465.727 4.707 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](C)N1C(=O)c3ccccc3C1=O)CC2=O 587474186 CSJSXQOGURLXGO-JYRCXFKTSA-N 455.510 4.890 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OCc3ccccc3)C[C@H]2F)N1 587739053 SOPNCJUBOQELCC-KEQGGVEFSA-N 465.338 4.698 0 1 JJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccccc1C(N)=O 587751171 WRWLSTIJTFJLJI-JBEBIEQOSA-N 499.380 4.898 0 1 JJAF CC1CCN(C(=O)COc2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587772254 ZCMCSBSTDDWIID-UPCLLVRISA-N 475.402 4.849 0 1 JJAF COc1cnc(Cl)nc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2O)cc1 653666929 ZBEYKNGCVKIDQV-UHFFFAOYSA-N 468.922 4.520 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3cccc(C(=O)O)c3)ccn2)CC1 653727951 XZIILHZNLMAELT-IPVFLDMMSA-N 457.574 4.612 0 1 JJAF Cc1ccc([C@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1O[C@H]1[C@H]2[C@H]1C(=O)O 653830229 QRDZUSAQYVDCFV-OYBVUAHRSA-N 489.612 4.757 0 1 JJAF Brc1ccc2c(c1)[C@](c1ccccc1CN1CCOCC1)(C1CC1)NC1(CC1)C2 961613911 IHWCYZMEFLCNKN-RUZDIDTESA-N 453.424 4.613 0 1 JJAF COc1cc2c(cc1OC)[C@](c1c[nH]c(C(=O)N(C)C)c1)(c1ccccc1Cl)N(C)[C@H](C)C2 962631250 QURWKHKAEIFHGZ-DXPJPUQTSA-N 467.997 4.555 0 1 JJAF O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962639528 QORUWBUOUBVJCL-DFBJGRDBSA-N 465.475 4.528 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc(Cl)cc3)(c3cnc4ccccn34)N12 962659369 FHIAWXVYRSIIKL-IZLXSDGUSA-N 482.971 4.926 0 1 JJAF CN1C(=O)C[C@H]2CN[C@](c3ccc(F)c(F)c3)(c3ccccc3CN3CCC3)c3cccc1c32 963027297 LCXPASRFSRGESJ-HMILPKGGSA-N 459.540 4.516 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)/C=C/c1ccc(O)cc1 963066104 LSPWBWQSWFTPTQ-QAYKLNFBSA-N 492.572 4.800 0 1 JJAF Cc1cc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(C)n1-c1ccnn1C(C)C 963150460 VOGZEXUIUWJRPG-UYAOXDASSA-N 485.610 4.664 0 1 JJAF COc1cc(Cl)ccc1[C@@]1(CCC(=O)O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173546 LSLPNRQCRGALIT-OXQOHEQNSA-N 492.277 4.728 0 1 JJAF CC[C@@]1(c2cncn2C)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963207194 ZXUZJJKOEDMNLP-OUTSHDOLSA-N 497.551 4.927 0 1 JJAF CN1Cc2c(C3=CCN(CC(=O)OC(C)(C)C)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772599389 WEEAWLKHRITTEL-UHFFFAOYSA-N 466.532 4.889 0 1 JJAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(Cl)c3)sc21 1772631128 DWSWQMHJXOQXGF-UHFFFAOYSA-N 475.397 4.709 0 1 JJAF COc1ccc(Cn2nc(C)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)cc1 1857554390 BYILGCIGFDPPQQ-UHFFFAOYSA-N 470.529 4.559 0 1 JJAF O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1 1857775145 WYYVDKJEJNNIGE-HXUWFJFHSA-N 453.340 4.523 0 1 JJAF COC(=O)[C@]1(O)C[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1c1ccc(Br)cc1 263590254 DQVPRETUMYRAOI-OTNCWRBYSA-N 480.358 4.556 0 3 JJAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 777538 CDXYMCIENASERY-QHCPKHFHSA-N 465.594 4.765 0 1 JJAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4310688 AKELJTIXISCQAX-FCHUYYIVSA-N 451.970 4.622 0 1 JJAF CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 9998611 JABMRQOJSAZJAD-UHFFFAOYSA-N 454.578 4.671 0 1 JJAF in-vivo CSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1 13609628 SFKSQGMDOMSIRP-DEOSSOPVSA-N 493.579 4.734 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCCC1 15953818 PCNMKGYXUKIFIX-ZJSXRUAMSA-N 478.390 4.558 0 1 JJAF biogenic Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1 15955358 LJAYUQZTQWLPCR-HSZRJFAPSA-N 461.514 4.899 0 1 JJAF biogenic CCc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1 29127141 OXRNBFWNDKMMAZ-UHFFFAOYSA-N 458.543 4.874 0 1 JJAF O=C(O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 34048636 OBVXBVYPQXBKIE-HHHXNRCGSA-N 459.586 4.847 0 1 JJAF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COc4ccc(OC)cc4)nc3[C@H](C)[C@H]2[C@@H]1O 36355201 FTLOTRIMKTXKJJ-NETFNUHUSA-N 496.673 4.511 0 1 JJAF biogenic CCN1CCN(c2cn(S(=O)(=O)c3ccc4ccccc4c3)c3cc(Cl)ccc23)CC1 66252775 UGQOVXDXUKSPEL-UHFFFAOYSA-N 453.995 4.827 0 1 JJAF O=C1c2ccccc2C[C@]12[C@@H](c1ccc(F)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 66258293 HZDBEKLSEOADRY-ZCUSHOGSSA-N 456.542 4.571 0 1 JJAF CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)Nc1ccc(OC(F)(F)F)cc1 95576853 LIUPISHPUBNFOA-UHFFFAOYSA-N 461.440 4.933 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccc(F)cc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95692830 KMKGAVOVEHQLPH-KYTVRQNUSA-N 499.627 4.571 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95874804 YTDDESHVJSQIPW-PBWSGDRGSA-N 489.591 4.958 0 1 JJAF Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@@H](C(C)(C)C)CC2)nc2ccccc21 101168671 GVSOLJFUJAQHMA-MEMLXQNLSA-N 486.624 4.950 0 1 JJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N[C@H]2C[C@@H](c3ccccc3)C2)C1=O 101689410 PCMSFULZRABYAR-XPCNTJFQSA-N 468.553 4.770 0 1 JJAF Cc1ccc(N(C(=O)c2snnc2C)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1F 103209010 VQAAQUXSTOSDML-QFIPXVFZSA-N 482.581 4.837 0 1 JJAF O=S(=O)(Nc1cc(-c2cnc3ccc(Br)cn23)cnc1Cl)c1ccc(F)cc1 113699131 JSIWQGUYWJBBDD-UHFFFAOYSA-N 481.734 4.752 0 1 JJAF Cc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c1OCC[C@@H]2C 114358265 KQZDCBKFTBDXNT-KRWDZBQOSA-N 450.535 4.571 0 1 JJAF Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CN(C1CCC1)CCC2 115010905 JZABJDXBYYKNOS-UHFFFAOYSA-N 474.624 4.509 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C 142682683 ZCFZWLXSHRXGLG-AVRDEDQJSA-N 477.556 4.943 0 1 JJAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC(C)(C)C)ccn5)n4)ccc3[nH]2)CC1 144184866 PVJGDIDWEWUPRB-UHFFFAOYSA-N 499.619 4.576 0 1 JJAF COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1 168427960 NBFDIATWSCFTOZ-ZDUSSCGKSA-N 471.970 4.567 0 1 JJAF CC1(C)C(=O)N(Cc2ccc(F)cc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2)CC1 169311325 IRYKGMKLJVHPLM-UHFFFAOYSA-N 484.591 4.500 0 1 JJAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@@H]2CCCN(CCc3c[nH]c4ccccc34)C2)c1O 169729230 QSEWXFZTLZIVSA-HXUWFJFHSA-N 473.573 4.790 0 1 JJAF COc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(C2CCOCC2)C3=O)c(OC)n1 205987235 FHLPGBPCEZAARR-QFIPXVFZSA-N 496.995 4.921 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](CO)(Cc5ccccc5F)C4)cc23)ccn1 219456064 ACVDMFXEKILBPM-DFHRPNOPSA-N 472.564 4.966 0 1 JJAF CCO[C@]1(c2ccc3nc(NC(=O)OC)[nH]c3c2)c2ccccc2C(=O)N1Cc1ccccc1 226375247 LCTFMYBJTAJFBD-AREMUKBSSA-N 456.502 4.635 0 1 JJAF C[C@@H]1[C@@H](N2Cc3c(n(CC(=O)c4ccccc4)c4cc(-c5ccccc5)nn4c3=O)C2=O)CCC[C@H]1C 253634897 QBVMXZNEVHDIEZ-RNHFSVANSA-N 494.595 4.826 0 1 JJAF CC/C=C/[C@H]1CC=CC=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)C=CC[C@@H](C)C=CC=C(C)C=CC(=O)O1 254102528 OYPWVSHNWVXFOC-HPHZKTEWSA-N 456.623 4.740 0 1 JJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4cccc(OC)c4)CC3)cc2)c1 299831326 JBUVIWKBQPUMOL-UHFFFAOYSA-N 462.590 4.656 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299880204 LXQPZTUZJUCWPC-CYXNTTPDSA-N 472.670 4.657 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C(=O)OC)c(OC)c4[nH]3)cc2)cc1F 587147936 VIZGHERWZILRAQ-UHFFFAOYSA-N 461.493 4.505 0 1 JJAF Cc1c(Br)cnc2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc12 587154942 VUADPGFOIHEKHF-UHFFFAOYSA-N 455.287 4.852 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)(c1cccc(S(C)(=O)=O)c1)CC2=O 587489335 UDMMAROCXHXJSE-SANMLTNESA-N 450.556 4.966 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(I)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501016 AQELQPQJONLJMA-QHCPKHFHSA-N 490.337 4.984 0 1 JJAF Nc1ccc(C(=O)OC[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587581378 WDWBKBXZVKVQSJ-YWEHKCAJSA-N 467.477 4.689 0 1 JJAF Cc1ccc(C(=O)CC[C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587615558 YKLNZOWEUCKZHH-RDGATRHJSA-N 466.511 4.990 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675743 AQRIIQWVGHPXQD-PRWKNARSSA-N 499.174 4.526 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Cl)cc(Br)cc12 587677543 HVGPAXUXZIHCKI-IWEMQMMOSA-N 474.555 4.734 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587709432 MMVLVHHVUQRVJT-PRWKNARSSA-N 484.291 4.716 0 1 JJAF COc1cccc(C(=O)c2ccc(-c3nc4c(C(=O)O)cc(Br)cc4[nH]3)cc2)c1 587933369 ZKTAANVYCAKIFG-UHFFFAOYSA-N 451.276 4.930 0 1 JJAF COc1ccc2c(c1OC)[C@](c1ccc(N)cc1)(c1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963144433 SKRXVPRPQBVICL-SSEXGKCCSA-N 497.570 4.998 0 1 JJAF COc1cccc([C@]2(CCc3ccc(Br)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963529242 WIFVDPFPOYNWEV-OZXSUGGESA-N 496.401 4.947 0 1 JJAF COC(=O)C[C@@]1(c2ccc(C)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963841070 GQCVKZOSSHQCBY-JIPXPUAJSA-N 467.562 4.747 0 1 JJAF Cn1ncc2ccc(NC(=O)c3ccccn3)c(N3CCC(Oc4ccc(F)cc4F)CC3)c21 1857592957 QOMVJLHFPOBUDF-UHFFFAOYSA-N 463.488 4.547 0 1 JJAF CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356387487 VCNRARVLCZHOSU-WMTXJRDZSA-N 490.627 4.885 0 1 JJAF CN1C(=O)[C@@H](NC(=O)C=Cc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21 2356814234 BYULDQRRUINTAA-DEOSSOPVSA-N 464.352 4.963 0 1 JJAF Cc1cccc(C)c1NC(=O)[C@H](c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95567189 GJPRSIGHIYAOGV-VWLOTQADSA-N 450.498 4.896 0 3 JJAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O 100067677 WJHQHAFOOMOTBJ-PFOSIRADSA-N 484.589 4.727 0 3 JJAF in-vitro CCCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129862 ZIZLABGMWODTJN-ONOMSOESSA-N 489.616 4.795 0 1 JJAF biogenic CO[C@@H](CNc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1)c1cccc(Cl)c1 28703580 UDEUTOREOCQEBQ-NRFANRHFSA-N 474.952 4.865 0 1 JJAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@H](C)C5)c4)CC3)cccc2n1 38413122 NFVFIUGUGNHBRW-HSZRJFAPSA-N 458.650 4.675 0 1 JJAF c1cc(C2=N[C@@H]3CCCC[C@@H]3N2)ccc1OCCCOc1ccc(C2=N[C@@H]3CCCC[C@H]3N2)cc1 45228137 ZOHHQEWXIQMIAL-CWTOASCOSA-N 472.633 4.857 0 1 JJAF Cc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)c2ccccc2Cl)s1 49882038 JUABTCYRJQJDMB-LCUIJRPUSA-N 487.976 4.543 0 1 JJAF C[C@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 66129360 WZARXYOKTSMXLU-RWXMBLCBSA-N 477.830 4.647 0 1 JJAF COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 72141066 NMCXXSXJQVTBQO-UHFFFAOYSA-N 465.531 4.540 0 1 JJAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)n1 72171896 UQJZLDYRALFUJG-VWLOTQADSA-N 482.536 4.769 0 1 JJAF CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3ccco3)c(-c3ccco3)nc2n1 73197289 GXPHTOWHZAJXME-UHFFFAOYSA-N 464.526 4.867 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCCCN3CCCC3)co2)cc1 82073008 PIJNHYWQWVXFKR-RUZDIDTESA-N 496.652 4.507 0 1 JJAF COc1ccc(CCN(C)c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)cc1OC 82126449 LPTCAPRNWJLEBR-UHFFFAOYSA-N 488.588 4.955 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1ccccc1OCc1ccccc1 82199135 FCVIFBANLNNAFP-ISKFKSNPSA-N 452.595 4.582 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95590392 UFQCIXPQGNXIEB-RNOORVPFSA-N 479.661 4.558 0 1 JJAF CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc(Cl)c1 95597549 JHUWCLOCGYYIGG-UHFFFAOYSA-N 485.964 4.851 0 1 JJAF COc1ccccc1NC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N(C)[C@@H]2CO 95877562 UFOCWMKQOMMNFI-KHMOSXFSSA-N 461.537 4.907 0 1 JJAF Cc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cn1 117513288 SOZWWJUFMMQLNO-HNNXBMFYSA-N 469.467 4.614 0 1 JJAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)NC3CC3)c2)cc(-c2ccc3ncsc3c2)n1 142064644 CGUJSFDIDSIRHE-HNNXBMFYSA-N 459.575 4.892 0 1 JJAF O=S(=O)(c1ccccc1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148534863 GYURIXMTAROCJW-FQEVSTJZSA-N 460.555 4.640 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccc(F)cc12 221606752 AVQLIODEFZSOTG-HWBMXIPRSA-N 466.896 4.794 0 1 JJAF CC(=O)OC[C@]12CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]43C)[C@@H]1C[C@@H](C1=CC(=O)O[C@@H]1O)O2 254193995 VSNRQJCSNGQROZ-WTTXRSFTSA-N 460.611 4.538 0 1 JJAF CN(CCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473201217 ZBSATDTXZULWPK-NOZRDPDXSA-N 461.071 4.544 0 1 JJAF O=C(c1ccccc1)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586946055 QPGPTSDDOHJWMK-UHFFFAOYSA-N 463.540 4.594 0 1 JJAF CC(C)Oc1cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2cc1Br 586956147 WQXJIEHDMBDADL-UHFFFAOYSA-N 484.803 4.827 0 1 JJAF COc1cc(-c2nc3cc(F)cnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995342 KOIDCTOTWXTDMK-UHFFFAOYSA-N 471.286 4.553 0 1 JJAF Clc1c(-c2nc3c(I)cnc(Cl)c3[nH]2)ccnc1Br 587005892 YGOYEVQNKNPYEJ-UHFFFAOYSA-N 469.895 4.694 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccnc(Br)c3[nH]2)c1 587050171 VHFBUPGVNUCWOT-VOTSOKGWSA-N 462.735 4.764 0 1 JJAF CCS(=O)(=O)c1ccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2c1 587193521 CKOMZIZTDHOOCB-UHFFFAOYSA-N 489.597 4.780 0 1 JJAF COc1cc(OC)c2[nH]c([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1 587202701 GACVBZMHPSKNAV-QFIPXVFZSA-N 489.528 4.681 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(F)c(Br)cc32)[C@@H]1c1ccc(F)cc1 587334334 MBFRYCJLJKXKEW-DENIHFKCSA-N 472.241 4.639 0 1 JJAF O=C(O)/C=C/C1=COc2ccc(F)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587334470 MRHOMVWDVVZKMF-RIRLKXPBSA-N 462.404 4.842 0 1 JJAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1ccccc1Cl 587377465 IPKJPNFYCXWVOZ-QFIPXVFZSA-N 466.921 4.963 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1O)CC2=O 587473615 AAQWNJXUIJDIAB-DEOSSOPVSA-N 482.577 4.814 0 1 JJAF O=C(O)c1ccccc1[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607962 JLHORBDDTHASAC-YIXXDRMTSA-N 454.434 4.701 0 1 JJAF O=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)n1ncc2ccc(Cl)cc2c1=O 587653230 SPLVXWLBNYSAPK-UHFFFAOYSA-N 456.889 4.638 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(F)cc3F)c(=O)c3ccccc23)c(O)c1 587666469 DUZVWFMKQBEGDD-UHFFFAOYSA-N 463.484 4.776 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587688914 ZGIGFCDFYIYLOZ-CFMSYZGJSA-N 496.174 4.783 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3C[C@@H](CN(C(=O)OC(C)(C)C)C3)C2)N1 587773993 LFVSLTYVFVQYHQ-RBSFLKMASA-N 453.396 4.985 0 1 JJAF COC(=O)c1cc(Br)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587844664 OQNAATPWRPYXIX-WJWGPLDTSA-N 463.166 4.822 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(COc2ccccc2)n1 587866134 UVMOJRXNYVBXGZ-UHFFFAOYSA-N 456.424 4.889 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCN1CCN(c2ccccc2)CC1 587866847 QPYUYNVWHUECSZ-UHFFFAOYSA-N 472.511 4.820 0 1 JJAF COc1ccc(C[C@@H](C)c2nc3c(I)cnc(Cl)c3[nH]2)cc1OC 587925646 FTGATAAQTUZTNA-SECBINFHSA-N 457.699 4.579 0 1 JJAF COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4cc[nH]c5nccc4-5)c(F)c3)c2C)cc1 653728655 BBJOPGYOOIOVRQ-UHFFFAOYSA-N 458.453 4.596 0 1 JJAF CCOC(=O)CCCC[C@]1(C2CCCC2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640433 OWUUZRUJEAPTIQ-DENIHFKCSA-N 457.489 4.693 0 1 JJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962648678 XYKBIRZIZOOOAY-SQJMNOBHSA-N 455.549 4.515 0 1 JJAF Cc1nc(C)c2c(C)c([C@@]3(C)N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)sc2n1 962705025 IYXZFSWLEXKPFH-YWZLYKJASA-N 453.461 4.637 0 1 JJAF COc1cccc(Br)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925859 RDLNSFJPTBABIF-UGKGYDQZSA-N 470.319 4.644 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@H](c3ccc(COc4ccc(Br)cc4)o3)c3cccc1c32 963039629 ZEMHIFDLEKTCOZ-LFVRLGFBSA-N 453.336 4.764 0 1 JJAF COc1cccc([C@@]2(c3ccc(CN4CCC4)cc3)NCCc3cc4cccc(OC)c4nc32)c1 963062207 XIBRJXIIKPTXMK-SSEXGKCCSA-N 465.597 4.895 0 1 JJAF Cc1c(O)ccc2c1[C@@](c1ccc(Br)cc1)(c1ccc(F)c(F)c1)N[C@H](C(=O)O)C2 963472293 PRYSEKKUOFHAQL-WMZHIEFXSA-N 474.301 4.632 0 1 JJAF COc1cccc([C@@]2(c3ccccc3C(F)(F)F)N[C@@H](C)Cc3c(OC)ccc(OC)c32)n1 963636705 RTHRFZNXQKUFTH-IZHWHUGBSA-N 458.480 4.952 0 1 JJAF CCCOc1cc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 1772586181 PFBKWSFVZLKUHM-INIZCTEOSA-N 464.603 4.703 0 1 JJAF CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ncc[nH]1 1857583326 TUFACGKVZLPVIL-UHFFFAOYSA-N 473.917 4.985 0 1 JJAF O=C(OCC1CCOCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC2CCOCC2)[C@H]1c1ccccc1 1857766292 OXQRKBRWFWOYIB-PCYFZWJMSA-N 492.612 4.740 0 1 JJAF CCC[C@H](C)Nc1ncc2c(-c3cccc(CN4CCN(C)CC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 1857773948 QGVUAUSZGWKGSS-TUSQITKMSA-N 490.696 4.922 0 1 JJAF CCC=C1CC=CC=C[C@H](OC)[C@H](O)[C@H](O)[C@H](C)C=C[C@@H](OC)[C@@H](C)C=CC=C(C)C=CC(=O)O1 2356341641 TYMQOFFSTPJBAU-QEEUBODSSA-N 486.649 4.979 0 1 JJAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@@H](CC5=CN[C](N)C=C5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@H]31)O2 2356841602 RYGWJNRDBULDAD-NNQOSPJHSA-N 468.706 4.662 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2 789571 MSGDTAUQJSJRJN-XUZZJYLKSA-N 454.586 4.685 0 1 JJAF CC(=O)c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCC3)n2)cc1 1511292 HIRGXIVSIRHWNQ-UHFFFAOYSA-N 463.382 4.680 0 1 JJAF biogenic COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccc(O)cc4)oc3C)cc2)cc1 3962737 ZQMBTSKTSPMYIZ-UHFFFAOYSA-N 493.537 4.667 0 1 JJAF CN1[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 13660734 KFOFGJJUXVSXPN-QQGDVQBRSA-N 499.320 4.933 0 1 JJAF O=C1NCN(c2cccc(Br)c2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2 26395935 AVSGXJXRFGUGTJ-JOCHJYFZSA-N 462.391 4.628 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1cc(F)c(F)c(F)c1)C1CCCCC1 28818766 KGVRKQKEMBCJOV-RUZDIDTESA-N 487.566 4.903 0 1 JJAF NS(=O)(=O)c1ccc(-c2nc(NCc3cc4ccccc4s3)cc(C(F)(F)F)n2)cc1 29132292 IOKHVTVGMYVISS-UHFFFAOYSA-N 464.494 4.637 0 1 JJAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5c(N)cccc45)cc3)cc2)cc1 33857907 CEHMGEJNAWFESQ-UHFFFAOYSA-P 476.584 4.811 0 1 JJAF COCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1 38843634 KXQGCAWUYJWVMB-UHFFFAOYSA-N 471.479 4.781 0 1 JJAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2ccncc2)c[nH]1 40393740 IBXHREDWDHDYCU-UHFFFAOYSA-N 481.604 4.523 0 1 JJAF CCCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2 40422575 TWZCMUFTUAVZLQ-UHFFFAOYSA-N 452.459 4.721 0 1 JJAF CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1cc(Cl)ccc1N2c1ccc(OC)cc1 40429219 MFWAZQSYFCKGTG-UHFFFAOYSA-N 464.952 4.785 0 1 JJAF CNC(=O)c1ccccc1N[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 49902479 VYFYRNJPQOUQLH-AREMUKBSSA-N 499.567 4.739 0 1 JJAF CCN(Cc1cc(C(=O)O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1 66075319 CJZMMORVMZFBAX-UHFFFAOYSA-N 477.513 4.846 0 1 JJAF COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1 72114538 MTWMQVRCFUVEQV-CHCBTGSZSA-N 480.649 4.849 0 1 JJAF O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1cccc(O)c1 72122849 IPQAHAWFVBIPPK-UHFFFAOYSA-N 456.321 4.674 0 1 JJAF COCCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccc(F)cc2)n1 82136203 CXUIGABEIRRBGL-UHFFFAOYSA-N 462.447 4.680 0 1 JJAF O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCN(c2ccccc2)C(=O)C1 95555546 JKVXQTUZMGYBOQ-UHFFFAOYSA-N 488.853 4.756 0 1 JJAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccsc2)cn1 95584670 LDAAOJIIYQIPRN-UHFFFAOYSA-N 478.624 4.735 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4)cc3c2)c1F 96935519 YERVPYFXYVVHNU-UHFFFAOYSA-N 470.501 4.912 0 1 JJAF Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)[n+]([O-])c3)cc2n1 169312637 CENLJZLJQAZGOA-UHFFFAOYSA-N 471.513 4.586 0 1 JJAF CC(C)=CCc1c(O)cc(O)c2c1O[C@]13C(=C[C@H]4C[C@@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O 202317230 LWIGRTRTVVPXOZ-AUEFOJGLSA-N 464.558 4.970 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)c(C)c1 299874897 CCAHZMHMXGHVRR-MXVIHJGJSA-N 461.610 4.999 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C[C@@H]2CCCC[C@@H]21 586962392 WXGRHZDHMLICCZ-UBHSHLNASA-N 485.919 4.671 0 1 JJAF CCOC(=O)[C@H](OC(=O)c1ccccc1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989993 TVPQQTCZPYOHDF-RUZDIDTESA-N 453.450 4.613 0 1 JJAF Cc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)c2c(C)nn(Cc3ccccc3Cl)c2n1 587062049 QYMJNNYYQOSWRN-UHFFFAOYSA-N 458.909 4.624 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)cc(Cl)c5[nH]4)nc3n2)cn1 587128051 FXYBBWDIOFVRIR-UHFFFAOYSA-N 477.306 4.914 0 1 JJAF COc1ccc(C2=C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3cc(OC)ccc3O2)c(OC)c1 587408278 LKCWYPIQLSNDPE-HHHXNRCGSA-N 459.498 4.897 0 1 JJAF CN(C)/C=C/c1nc(O)c(Br)cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587504325 RFNAXUWNAQRKMF-BREAQWACSA-N 457.368 4.841 0 1 JJAF COCOc1ccc([C@]2(c3ccccn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587587257 LYLFWHIIMCZVMI-SHQCIBLASA-N 455.466 4.675 0 1 JJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CSc1nncn1C 587611958 HWTKLAKEYUJIHR-GJZUVCINSA-N 489.553 4.699 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ncnc2NCc2ccccc2)N1 587705674 NRKRGSYYOKUBFW-HXPMCKFVSA-N 461.766 5.267 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)CC1 587757190 GFAXISMVQJIGGU-SPLOXXLWSA-N 479.394 4.590 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587771883 GNMSZOLCWMVNHN-POUQZMQPSA-N 453.396 4.985 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850227 CZFGTJNQMZOFEM-CWKPULSASA-N 478.387 4.529 0 1 JJAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961749069 LHEFGCINADAHCM-NDEPHWFRSA-N 494.588 4.952 0 1 JJAF CC(C)CCN1C(=O)[C@@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2cc(Cl)ccc21 962641692 OSUQDKBFLLTZLV-KAYWLYCHSA-N 477.992 4.623 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(Br)c(F)c2)(C2CC2)N1 962721701 WDENVEAZQCYYAV-IEBWSBKVSA-N 476.239 4.999 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cccc(Br)c2Br)N1 962962854 HUBFQXKCBLYVSK-IAQYHMDHSA-N 481.518 4.832 0 1 JJAF CCOC(=O)CC[C@]1(C)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC 962996800 QRSWFPSQOORIFE-AREMUKBSSA-N 487.980 4.573 0 1 JJAF COc1ccc(OC)c([C@]2(c3cccc(OC)n3)c3cccc(Br)c3CCN2C)c1 963279697 JAHVQSZDGJQRSQ-DEOSSOPVSA-N 469.379 4.650 0 1 JJAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2c3cc(OC)ccc3CCN2Cc2ccc(F)cc2)CC1 963300936 JOMPEXFAMGRIRH-SANMLTNESA-N 468.613 4.987 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(OCC4CC4)c3Br)C2)cc1 1772607516 QJRDDBBVKLDMJW-INIZCTEOSA-N 457.412 4.993 0 1 JJAF CCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(Cc3ccccc3)c2=O)cc1 1772648039 AVCSMWHSDXEORB-UHFFFAOYSA-N 456.498 4.575 0 1 JJAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)OC)C[C@H](O)[C@H]2O)CC=C1C 2356556807 PELIGLOADSCSLO-BHNGXXNJSA-N 488.665 4.520 0 1 JJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC4=C(C)[C@@H]([C@H](C)[C@@H]5[C@H](O)C[C@@H](C)CN5C)CC[C@H]4[C@H]3C[C@@H](O)[C@H]2C1 2356664556 ZJZZCSLJPWOLEJ-DNXPHSJPSA-N 487.725 4.805 0 1 JJAF CCC=CCOc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1OC 2356668928 HELBBFUDRRKFKG-UHFFFAOYSA-N 456.491 4.848 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@](C)([C@]12O)[C@@]3(C)[C@@]12C[C@@H](Cc3ccccc3O)C[C@H]1CC[C@H]4C2 2356869507 XNAIHISNJLJPGB-MTTSWUGLSA-N 450.619 4.758 0 1 JJAF COc1ccc([C@@H](CC(=O)N2CCC[C@@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661468 VGRDVRJLUBZFNR-DYESRHJHSA-N 465.546 4.599 0 3 JJAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)c1 774168 QCHZCSBCVZNAGB-JOCHJYFZSA-N 472.541 4.749 0 1 JJAF COc1cc2c(cc1OCCCOc1cc(-c3ccc(F)cc3)nc(C)n1)N=C[C@@H]1CCCN1C2=O 3933607 LFEWRLNEOAGMCF-FQEVSTJZSA-N 490.535 4.768 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4207995 YLWTYJRNULDKMW-FRIZENJKSA-N 497.792 4.857 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)cc(OC)c1 4296149 QPMLLHIVDWKDEY-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF O=C1CCCC[C@H]1Cc1c(Br)c(O)c(O)c(Br)c1Br 14769550 LLMBLIAKCCQZSI-LURJTMIESA-N 456.956 4.687 0 1 JJAF biogenic COc1c(-c2ccc(O)c3c2C[C@H]2C(C)(C)CC=C[C@]2(C)O3)oc2cc(O)cc(O)c2c1=O 14825070 NOXOLBDOTGSZPB-SIBVEZHUSA-N 450.487 4.881 0 1 JJAF biogenic COC(=O)[C@@H]1[C@@H](c2ccc(-c3ccc(I)s3)cc2)C[C@@H]2CC[C@H]1N2C 28132291 ADBVHMDNZYEBHZ-WFXMFSGNSA-N 467.372 4.759 0 1 JJAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@]1(O)c1cccc(Cl)c1)CC2 38147514 WWZNPMCMNQTFRR-FXSPECFOSA-N 456.989 4.605 0 1 JJAF O=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1ccnc(NCCc2ccccc2)n1 45201738 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BDCUQVJRZGYIDS-OLMNPRSZSA-N 457.431 4.554 0 1 JJAF COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1 254005508 VCCYTIFUNPMUAI-CXSMSNRLSA-N 453.671 4.805 0 1 JJAF NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1 261184774 XBODCTVRQGLZFY-QBNMFFNISA-N 478.946 4.864 0 1 JJAF COc1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995651 MCXMABPOJJKDPY-UHFFFAOYSA-N 492.333 4.895 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1 587000034 KCQJQOSTPPWBRK-NSCUHMNNSA-N 494.139 4.816 0 1 JJAF O=C(Nc1ccc(Cc2nc3c(Br)ccnc3[nH]2)cc1)c1ccc(Br)o1 587008383 VNDIHAVXRTUXRM-UHFFFAOYSA-N 476.128 4.919 0 1 JJAF O=C(O)[C@H]1[C@H](c2nc3ccc(CO)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010338 JENGVEWQHLDMSS-CXDKZYLESA-N 490.985 4.685 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2c1 587081918 YCDYKPCBOYWZID-UHFFFAOYSA-N 484.965 4.626 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]1CC(C)C)[C@@H](C2)C3=O 587438951 RZLXMVSLSWFSDK-NLATWVNCSA-N 477.601 4.864 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1O[C@@H](C)C(=O)O 587544204 MLSXSIHQCLSNHP-MXMTWJBOSA-N 484.888 4.999 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N(CC)CC 587573281 SOUMDGIZOLFNDT-LEAFIULHSA-N 491.540 4.741 0 1 JJAF Nc1sc2c(c1[C@]1(c3ccncc3)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)CCC2 587616552 DOCPNEOBCYPKLS-GJZUVCINSA-N 456.523 4.825 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587676189 CNVBOBGHVFDICM-ZSEKCTLFSA-N 497.250 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c(I)n[nH]c23)N1 587732060 KKSKMUGVLYNJTR-VPTHRUTESA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(F)c2I)N1 587739722 VNORRYLXZITUTB-ZKANADHPSA-N 464.091 4.956 0 1 JJAF CCOC(=O)[C@]1(c2c(C)nn(-c3ccccc3)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587760337 XUBLNEODZGXEEZ-BSEYFRJRSA-N 486.385 4.732 0 1 JJAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587761589 QECOEWNLFAIIIR-DTICPPOHSA-N 499.421 4.526 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@@H]1c1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587798052 NQVCYJCXVBGKAA-BZNMQPETSA-N 474.370 4.644 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 587866200 GGZWWXZJSDCCBB-QGZVFWFLSA-N 457.452 4.969 0 1 JJAF COc1ccc(C(=O)NCCN(C)C)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1 653686893 DXLAGRLIXBCIQY-QGZVFWFLSA-N 475.618 4.831 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(C(Br)=COc4cc(Cl)ccc43)N12 962634248 IAAWVFFSPHBHJB-GOTSBHOMSA-N 485.765 4.859 0 1 JJAF COc1cc2c(cc1OC)[C@](C)([C@H]1CCCN(C(=O)OCc3ccccc3)C1)N(C)[C@H](C)C2 962636556 SMHVHNXHVXHXAW-SWGGMNADSA-N 452.595 4.844 0 1 JJAF O=C(O)c1ccc(-c2ccccc2[C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962693234 AARWHOULQUKQAU-LEWJYISDSA-N 459.395 4.898 0 1 JJAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1OCc1c(F)cccc1Cl 962892721 GUZSAUGJQDKKFM-WMZHIEFXSA-N 459.876 4.894 0 1 JJAF Cc1ccc([C@@]2(c3ccccc3I)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963018629 DLUOSGHGVOZRNK-NSYGIPOTSA-N 494.376 4.945 0 1 JJAF CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963134229 DGLCFWKYAGFZFR-KURKYZTESA-N 489.594 4.697 0 1 JJAF COc1ccc(-c2onc3ccc([C@]4(C)N[C@H](C(=O)O)Cc5c4cnc4ccccc54)cc23)cc1 963234646 VCKAUHFLFZOKQH-LSYYVWMOSA-N 465.509 4.914 0 1 JJAF O=C(Nc1cccc(OC(F)(F)F)c1)[C@@]1(c2c[nH]c3ccccc23)NCCc2ccc(O)cc21 963343369 UUKUOGCHZDPEPN-XMMPIXPASA-N 467.447 4.800 0 1 JJAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccc6ccccc6c5)c(=O)c34)C2)cn1 1772611976 GRKKFXRREJUGMR-QFIPXVFZSA-N 482.609 4.710 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1csnn1 1772618153 KDMBMLINAPXLCW-UZLBHIALSA-N 480.585 4.714 0 1 JJAF Cc1ccc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc1C 1857580224 QTUXQOKLHFWMFF-UHFFFAOYSA-N 491.539 4.772 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@H](c1ccoc1)[C@@](O)(CCN(C)C)c1ccccn1 1857646769 OUPMEZRPQBDLCV-UKILVPOCSA-N 496.405 4.965 0 1 JJAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c3cccs3)C=C2C)cc1 2356316311 VCHGJXCRRBVVMQ-XJUOHMSHSA-N 490.691 4.596 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)c1 767576 XOAKTYFUOYPRAN-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF CCOc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCCN2CCCC2=O)cc1 4320556 YHQWBNOFYWZSLM-UHFFFAOYSA-N 467.953 4.803 0 1 JJAF COc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC 13585683 FRPMTGJEKAAEEN-UHFFFAOYSA-N 494.569 4.548 0 1 JJAF CN(C)[C@H]1CN[C@@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)C1 28469336 COCQMKQAGWBUFU-ISKFKSNPSA-N 473.617 4.915 0 1 JJAF CSc1ncnc2c1ncn2[C@@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1 31871766 QHMGUPLFEKMFEK-BDTNDASRSA-N 462.575 4.979 0 1 JJAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C(F)(F)F 34631840 ZJTJVQCPJFQLHB-NSHDSACASA-N 481.414 4.595 0 1 JJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)n1 53064439 QRXJOWXINYRTDY-OAQYLSRUSA-N 455.603 4.783 0 1 JJAF COc1cc2ncnc(N(C)c3cc(Br)ccc3Br)c2cc1OC 64453655 UEVRECHVEFXDAP-UHFFFAOYSA-N 453.134 4.940 0 1 JJAF COc1ccc(OC[C@@H]2CN3[C@H](c4ccc(Br)cc4)[C@@H](C)CC[C@@H]3C(=O)O2)cc1 64576373 CAOJJKCAKMDGBQ-RWXMBLCBSA-N 460.368 4.604 0 1 JJAF COc1ccc([C@@H]2C[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 72139485 BSYFUQNCCCAEFZ-NXCFDTQHSA-N 478.568 4.549 0 1 JJAF CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O 73170059 NECSKBYJMMVETP-UHFFFAOYSA-N 496.655 4.817 0 1 JJAF Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196666 HTKJLSGFOXVZRI-AATRIKPKSA-N 466.948 4.808 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)NCc3ccccc3N)cc2)cs1 82069767 PYTUFRMQRIOJQS-UHFFFAOYSA-N 486.597 4.651 0 1 JJAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCN(c2ccccc2C(=O)O)C1 82158191 USTJEDXZRMOSLG-QGZVFWFLSA-N 455.967 4.869 0 1 JJAF O=C(NCCOc1ccccc1)c1ccc(CNc2nc(-c3cc(O)cc(O)c3)cs2)cc1 82195803 QIINPTXULFUGLO-UHFFFAOYSA-N 461.543 4.642 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CC5CCCC5)N4C3)[C@H]2[C@@H]1C 85532608 NJBPBXXDCMWCQY-ZTNVDXOGSA-N 467.606 4.576 0 1 JJAF biogenic,in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCCCC1 95599250 KGEIMYZEFZAFAT-CUVVAGTFSA-N 483.628 4.620 0 1 JJAF COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnc3c(C)cccn23)n1 96935128 PDIKEXAEOLDTIQ-SOFGYWHQSA-N 491.983 4.562 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)NCCc1ccccc1 100705270 TXQHVDIUNQVVHT-UHFFFAOYSA-N 454.555 4.682 0 1 JJAF CSc1ncc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)n1Cc1ccccc1 103170129 WCIKYWSBJDOKGG-FQEVSTJZSA-N 467.982 4.573 0 1 JJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3nc4cc5c(cc4[nH]3)CCC5)ccnc2N1 150329947 PVHIKHBFEDYUHJ-CCDWMCETSA-N 450.498 4.766 0 1 JJAF COc1ccc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1O 169295496 GUDATJHIDFAUGI-QJMRKGMQSA-N 479.529 4.918 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCCC1)CC2 202734384 LSLNVDDIXDWUPB-KAYWLYCHSA-N 454.680 4.686 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4[C@@H](C)CC[C@@H]4C)cc3)oc2c1 204175090 NUUOPZZSQNUOMC-FHWLQOOXSA-N 460.578 4.997 0 1 JJAF Cc1[nH]c2ccccc2c1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 221753920 ZUZYOGHRVKHRNE-UHFFFAOYSA-N 452.518 4.609 0 1 JJAF CC(=O)c1cccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1 299821885 LMCROPORCNMTHB-MEMLXQNLSA-N 457.578 4.662 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(F)c(F)c3[nH]2)cc1 586948930 NEDMJBYRHLYMHR-UHFFFAOYSA-N 489.500 4.725 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2c1 587114405 SDNZNAMRAQTLLM-UHFFFAOYSA-N 457.861 4.894 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(OC(F)(F)F)cccc2[nH]1 587181149 NPNAPWURFAFDII-QMMMGPOBSA-N 450.202 4.901 0 1 JJAF CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587500748 OBLHEVLLERNACX-VWLOTQADSA-N 465.937 4.548 0 1 JJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(I)c1OC 587509320 RFKSJTDIUDIMPQ-SFHVURJKSA-N 464.299 4.894 0 1 JJAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c2O1 587551455 FNNICIDORFUQSC-MBSDFSHPSA-N 471.248 4.917 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OCC)c(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599148 WEJITXIXGWEEJU-SQHAQQRYSA-N 462.498 4.910 0 1 JJAF O=C(Nc1cccc(C(F)(F)F)c1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656065 VSPAYUVDDNFANL-UHFFFAOYSA-N 473.357 4.639 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)Cn3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC 587668920 OYEAWWBIABPZJB-MRXNPFEDSA-N 480.952 4.687 0 1 JJAF COC(=O)[C@]1(/C=C/c2cccc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587675797 BBTYWUOKDIKCCE-FVFSBHJXSA-N 483.175 4.967 0 1 JJAF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1cccc(Cl)c1 587700740 LZZGAGBOGHSGDU-MQJDWESPSA-N 478.749 4.836 0 1 JJAF COc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCCCN(C)C 587741629 OETNDTOHXWXCES-LHSJRXKWSA-N 451.380 4.551 0 1 JJAF Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccccc4OCC(=O)O)CC[C@@H]3O[C@H]21 618017272 KZXFZHUFLJLPMX-HMMJVGNDSA-N 451.563 4.598 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C(F)(F)F)c2ccsc2CCN1Cc1cccn1C 962376286 VJIIWGWBYZRJBL-XMMPIXPASA-N 490.547 4.930 0 1 JJAF O=N[C@@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1 962706170 LHXFMARMVGRLSY-UKILVPOCSA-N 458.543 4.812 0 1 JJAF COc1ccc(N2C=C[C@]3(c4ccsc4CCN3C(N)=O)[C@H](Cc3ccc(Cl)cc3)C2=O)cc1 962710465 LYUJSSGHYUYPQN-GJZUVCINSA-N 494.016 4.962 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(Cl)c(Cl)c2)(c2ncco2)N1 962967471 NIIOXNAZJDLSBK-IFXJQAMLSA-N 459.663 4.804 0 1 JJAF COc1ccccc1[C@@]1(c2ccc(CN3CCCC3)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963040008 ZXLVTMKSXZVOCL-SMSORMJASA-N 467.613 4.636 0 1 JJAF O=C1[C@H](Cc2ccccc2)[C@]2(C=CN1CCc1c[nH]c3ccccc13)NCCc1ccc(O)cc12 963329388 NPHSSEUWXXOJMU-BHBYDHKZSA-N 463.581 4.672 0 1 JJAF CCC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1 1772596695 GXUAOPWKKRSRMW-UHFFFAOYSA-N 482.544 4.765 0 1 JJAF O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)Nc1ccccc1F 1857651572 WRFKTKFVOZXNBA-FQEVSTJZSA-N 462.525 4.523 0 1 JJAF NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 1857771410 GXAZOLWZTDWYPB-FLFQWRMESA-N 486.416 4.848 0 1 JJAF CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]2C1 2356682202 OEBJXRRXJFMAOZ-ZOHCWCIRSA-N 460.699 4.693 0 1 JJAF O=C(NCc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1 13118574 CCJUSPPXYFZOPM-NEKDWFFYSA-N 497.547 4.532 0 3 JJAF Cc1ccc(CNC(=O)c2cccc3c2C(=O)c2ccc(N4CCC(C)CC4)cc2S3(=O)=O)cc1 36389430 XBJDGMAZBZAIHI-UHFFFAOYSA-N 488.609 4.539 0 3 JJAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3cc(Cl)ccc3c(=O)n2-c2cc3ccccc3cc21 61921339 NELVXEXTMSYBIM-HSZRJFAPSA-N 467.912 4.925 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2OC)c1 772505 LTVHFEMELGNAPH-RSXGOPAZSA-N 494.975 4.817 0 1 JJAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4054983 KMUCKRMPYFZDHC-UNMCSNQZSA-N 464.368 4.826 0 1 JJAF COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1 14971342 WODFKORHABFTDS-DEOSSOPVSA-N 499.533 4.592 0 1 JJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O 15969752 XMGZZHCXTCUKSZ-RSXGOPAZSA-N 494.526 4.706 0 1 JJAF biogenic COC(=O)C1=CS[C@@]2(S1)C(C(=O)OC)=CSc1c2ss/c1=N\c1ccccc1 31908751 NLZMBMAUCGMDRW-UFSZVFTQSA-N 467.640 4.852 0 1 JJAF CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2C)C1 38270127 NMYCPGLFRHGTSV-ASASOQJESA-N 481.603 4.564 0 1 JJAF COc1cc(C(C)=O)ccc1OCCCN1CCC([C@](O)(c2ccc(F)cc2)c2ccccn2)CC1 40505528 PRACCFGFOKCDIC-GDLZYMKVSA-N 492.591 4.849 0 1 JJAF CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O 40875952 NSUAESZFZHYVHU-UHFFFAOYSA-N 478.524 4.866 0 1 JJAF CC(C)NC(=O)N1CCN([C@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 40892197 JPCKKOFQIAJKMZ-HXUWFJFHSA-N 450.808 4.928 0 1 JJAF C[C@](N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1 40914642 YHLBRCANJLXYFQ-DEOSSOPVSA-N 458.480 4.642 0 1 JJAF O=c1c2ccccc2cc2n1Cc1c-2nc2ccc(Cl)cc2c1CNCCCn1ccnc1 58541824 HZRQFFCHIBHVPC-UHFFFAOYSA-N 455.949 4.608 0 1 JJAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2nc(C)c(CC(=O)O)c2C)cc(OC)c1C 59720254 WXEBHOOQQVPUFD-DWACAAAGSA-N 480.605 4.825 0 1 JJAF CO[C@@H]1C[C@@H]2[C@@](C)(C3=C1[C@H](O)OC3=O)[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 71319378 PWNLVHXPDDFBAP-YJFPDCRJSA-N 474.638 4.784 0 1 JJAF CCCCOC(=O)COC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3OCC)n2)cc1 82069919 JHPLNISGOLUVFP-UHFFFAOYSA-N 496.585 4.639 0 1 JJAF Cc1ccc(CCNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)cc1 82140354 VPEDZLLCWZVCEO-UHFFFAOYSA-N 484.531 4.904 0 1 JJAF C[C@@H](CNc1ncnc2c1nc(CCc1ccccc1)n2CCCN1CCCC1=O)c1ccccc1 82188599 FRYRSRVTMJQUBD-QFIPXVFZSA-N 482.632 4.840 0 1 JJAF O=C(Nc1ccc(Br)cc1)Nc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 95586825 RMHWBYOUCOBMJF-UHFFFAOYSA-N 472.320 4.621 0 1 JJAF CCCC1(CCC)CC(O)=C([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)C(=O)O1 100361926 YUCPJAAJLZXQOZ-JOCHJYFZSA-N 487.622 4.813 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)[C@H]1CC[C@H](C2)N1 113222550 WWBGSJBKKOBYAB-IEBWSBKVSA-N 450.464 4.759 0 1 JJAF Cc1ccccc1[C@@H]1CCc2cc(Oc3ncc(CNC(=O)CN4CCCC4=O)s3)ccc2O1 145669082 CAFJWFVUPVMRNG-QHCPKHFHSA-N 477.586 4.549 0 1 JJAF CCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)cc1C 147654437 PNMYXDZYYPHCFP-UHFFFAOYSA-N 470.499 4.848 0 1 JJAF CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)[C@@H]3CCCO3)c(C(=O)O)c2)nc1 164822507 BPKVILTVPOLVGX-QFIPXVFZSA-N 464.905 4.794 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@H]3CCC[C@@H](CC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169364034 JMSYYBRCYQJNNU-MLQYXZLOSA-N 497.599 4.765 0 1 JJAF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl 169729859 FIRZGGSSIZRSGF-VQTJNVASSA-N 465.333 4.986 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](N)(Cc5ccccc5F)C4)cc23)ccn1 200855844 MIWYBGBGEFNZTH-JIPXPUAJSA-N 457.553 4.685 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CC[C@](CO)(Cc5ccccc5F)C4)cc23)ccn1 203719214 ZBEXXGAUVYTBCL-ZBLYBZFDSA-N 458.537 4.576 0 1 JJAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 205114410 ZRRJUYSCKXXCBO-UHFFFAOYSA-N 460.374 4.741 0 1 JJAF O=C(/C=C/CN1C[C@H]2CC[C@H]1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 261181091 WDQXCAKHPJSZET-YWULYXQMSA-N 485.972 4.776 0 1 JJAF CCN1C(=O)C[C@@H](c2nc3cccc(I)c3[nH]2)[C@@H]1c1ccccc1Cl 587061009 HCMKCPGGDCNDSY-XIKOKIGWSA-N 465.722 4.898 0 1 JJAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4ccc(OCc5ccccc5)cc4[nH]3)n2)cc1 587112817 NTZLCIBBKVWADT-UHFFFAOYSA-N 450.424 4.863 0 1 JJAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnc5ccccc5c4[nH]2)cn3C2CC2)C1 587172988 PCEQLJFKZXCLPV-MRXNPFEDSA-N 482.563 4.885 0 1 JJAF COc1cc(-c2nc3cc(Br)cc(Cl)c3[nH]2)ccc1OCC(=O)NC(C)C 587221620 IEKBQQXBEQOUKV-UHFFFAOYSA-N 452.736 4.558 0 1 JJAF CC(=O)C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587408058 KVJCMHOGPXEDRN-XECDKEEKSA-N 455.510 4.736 0 1 JJAF COCCCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587494852 AICRNUTWNQFSHV-XMMPIXPASA-N 470.363 4.572 0 1 JJAF CCOC(=O)C1([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CCN(C(=O)OC(C)(C)C)CC1 587512434 DIVMXVDBTMOGRO-AREMUKBSSA-N 471.594 4.870 0 1 JJAF CCOC(=O)C[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540097 KISNEXXXYYKHHZ-ZJSXRUAMSA-N 483.314 4.965 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CCC(=O)Nc3ccccc3)c(=O)c3ccccc23)cc1OCC 587671659 PIPACMFOCCCTCB-UHFFFAOYSA-N 485.540 4.920 0 1 JJAF Cc1cc2ncc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)n2cc1Br 587685899 UOLHJQXFULYSSW-MLCYQJTMSA-N 453.153 4.930 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccc(Cl)cc1 587702764 WJGAOHYBYYABAI-LAJNKCICSA-N 463.782 4.988 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cn(CC(=O)O)c3ccccc23)(C2CC2)N1 587754894 FJHRFIYHKNDWFI-NPMABZOXSA-N 457.343 4.815 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587761248 ORIFARKPJNMUTC-MEELVIRWSA-N 457.384 4.710 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2cc(C)ccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793944 FQUDGWUQWIBOSA-CMJOXMDJSA-N 462.359 4.771 0 1 JJAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12c1ccsc1CCN2Cc1ccco1 962708871 PXICDVHFVFWWPK-HOFKKMOUSA-N 494.613 4.817 0 1 JJAF CC(C)c1nn(C)c2c1[C@]1(CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C1)NCC2 962924006 ZXSBCRIGMSIMEV-MUUNZHRXSA-N 456.590 4.539 0 1 JJAF O=C(O)C1=NN(c2cccc(Cl)c2)C=C[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962953008 KBRQWPCFCJFPFX-QHCPKHFHSA-N 491.897 4.680 0 1 JJAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)n1 962955735 LTDCZWGQDNIRRL-VWLOTQADSA-N 470.539 4.696 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@H](c3ccc(-c4ccc(S(=O)(=O)Nc5ccccc5)cc4)o3)c3cccc1c32 963015549 BRQLFCQQUXTDNY-GDJIYFAZSA-N 499.592 4.890 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2cc(F)c3[nH]ccc3c2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963068680 SBOXXLXFSURZQP-WATLYSKOSA-N 493.535 4.875 0 1 JJAF COc1cc(C)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1C 963080271 UUDSWIYMNLGFNW-MCEYFSPLSA-N 494.588 4.880 0 1 JJAF CCOC(=O)CCCCC[C@]1(c2cc(F)c(F)c(F)c2F)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963465248 ALSUUPCOIUNQSC-BVZFJXPGSA-N 497.485 4.613 0 1 JJAF CSc1ncc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c(Cl)n1 963841033 FUPUVTYKWXKWEI-RDTXWAMCSA-N 463.987 4.886 0 1 JJAF CC(C)CNc1nccc(=NCCCN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)[nH]1 1857592689 ZEHWJBDNEOMKRH-HXUWFJFHSA-N 471.447 4.679 0 1 JJAF Cc1ccc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cc1 1857608403 MBRZQMVJQZNLNI-UHFFFAOYSA-N 485.657 4.544 0 1 JJAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(C2=CCNCC2)cc1 1857641806 NVFFMKJRLRCNIU-UHFFFAOYSA-N 477.634 4.746 0 1 JJAF CCCCC[C@H](C[C@@H](CCc1cc(OC)c(O)cc1-c1cc[nH]c(=N)c1)OC(C)=O)OC(C)=O 2356330334 IIROGEBUUQCKAN-FGZHOGPDSA-N 472.582 4.642 0 1 JJAF CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn23)CC1 4004902 QYUGHBKOBZKBTM-UHFFFAOYSA-N 478.574 4.575 0 3 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4076169 FJWGBHSUWKSFTG-FRIZENJKSA-N 453.341 4.748 0 1 JJAF O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 13761675 IXPWRFCNFPGCAU-QHCPKHFHSA-N 480.586 4.742 0 1 JJAF Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(F)c3)c2=O)c2ccccc21 25417311 SFMHXXGCVWMVRB-MOPGFXCFSA-N 485.563 4.742 0 1 JJAF biogenic CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21 28822768 YFYHSMVMPADFTA-UHFFFAOYSA-N 482.606 4.708 0 1 JJAF CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(O)(CC)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 28827246 IOUDUPKHXQXVDO-TZIWHRDSSA-N 499.073 4.568 0 1 JJAF Cc1ccc(CN2CCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1 28960624 RTMQHKNUQOBLFZ-UHFFFAOYSA-N 454.574 4.928 0 1 JJAF CCC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/C(=C/C(=O)OCC)C1 29472057 VDMSVIJAKNJILQ-FLNWLJMPSA-N 473.577 4.910 0 1 JJAF C[C@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@H](C)O)c3)[C@H]3CS[C@@H](CCCCCO)[C@H]32)c1 32017157 YAVVBUPIJGQGPK-OYRJNNPGSA-N 498.689 4.636 0 1 JJAF C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 40602277 PAUQMCAHJSEVKH-OOADCZFESA-N 475.416 4.792 0 1 JJAF Cn1nc(-c2ccc(CN[C@H]3CCc4ccccc43)cc2)c2cnc(NCCCN3CCCC3)nc21 45202730 QZAUDKAKDKJJFO-SANMLTNESA-N 481.648 4.705 0 1 JJAF COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc(OC)c1OC 49785734 RGJMICFWNAVTAA-UHFFFAOYSA-N 489.528 4.737 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C(=C/c2ccncc2)c2ccc(F)cc2)cc1 59262246 XBYGCHHOWAOLGT-JJIBRWJFSA-N 466.516 4.912 0 1 JJAF O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21 64540131 NZDOOXVGZXZEHJ-UHFFFAOYSA-N 467.972 4.857 0 1 JJAF O[C@@H](CN1CCC(c2cc(-c3ccc(Cl)cc3)nn2-c2ncccn2)CC1)c1ccccc1 72318224 VSNXVFRRZXFFLD-VWLOTQADSA-N 459.981 4.896 0 1 JJAF COc1ccc(Oc2nc(NCc3ccccc3C)nc(N(CCO)Cc3ccccc3)n2)cc1 82065838 SITKJDWAQCDMIB-UHFFFAOYSA-N 471.561 4.592 0 1 JJAF CCCCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086227 XOFVGPWCVHLQMW-QFIPXVFZSA-N 497.617 4.562 0 1 JJAF COc1cc2nc(N3CCCCCC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130823 AUZQIFDYGKMILI-UHFFFAOYSA-N 466.582 4.699 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccco3)n2)cc1OC 82141905 IZECDOCKZDELJJ-RXVVDRJESA-N 478.593 4.741 0 1 JJAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82188662 ZIVSGQFAFHKIIX-VQTJNVASSA-N 456.594 4.524 0 1 JJAF O=C(Nc1ccccc1OCCCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 95575599 QXPNJBYJGHYSFV-HSZRJFAPSA-N 451.542 4.526 0 1 JJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95701649 AOJFCTBUJGGREB-UMTXDNHDSA-N 498.689 4.545 0 1 JJAF Nc1cc(Br)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1 96273687 HVBRKVJKJHSESN-UHFFFAOYSA-N 475.350 4.748 0 1 JJAF CCN(c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1)C1CCCCC1 113089053 CRXKHLLCJMXWQA-AREMUKBSSA-N 491.611 4.718 0 1 JJAF CC(C)c1ccc(N2CC(=O)[C@@H](C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 169717327 FSVPQLDRWGYWRK-SANMLTNESA-N 494.588 4.785 0 1 JJAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2Cl)CC1 219345069 GFUADZGOTVFKLO-UHFFFAOYSA-N 467.936 4.577 0 1 JJAF Cc1ccc(-c2cc(F)c([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4CF)n3)cc2F)cn1 221682456 ZTPQMXHQHNRVHT-JSGCOSHPSA-N 461.419 4.732 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccc(Br)c1 299884020 SJJGQQOKCAILRM-RSDNTHMSSA-N 476.367 4.854 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)ccc1O 299885364 VJTDXLDFXVLRFL-UOSAEHAVSA-N 471.550 4.586 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)nc2c1 586915020 FPPCDKXJLHZYFX-LFYBBSHMSA-N 484.936 4.818 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc(Br)ccc3[nH]2)cc1 586944406 QCLYUGYPVSTAHZ-UHFFFAOYSA-N 462.394 4.575 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CO5)cc2)c(C)c1C 586950370 DYHNQZNTFYVESI-UHFFFAOYSA-N 490.585 4.904 0 1 JJAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1)N1CCC1 586956138 WFEFZCXNMLOCQV-UHFFFAOYSA-N 450.269 4.950 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(Br)ncc3[nH]1)N2 587032893 VNMKGTXDQPSHRC-JHFYRWCBSA-N 450.387 4.847 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1OC 587058367 UJWVQZQDGSJDGW-UHFFFAOYSA-N 469.856 4.990 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332568 RIOJLJLJDSJOFF-WIOPSUGQSA-N 468.864 4.571 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(F)(F)F)cc1I)[C@@H](C2)C3=O 587430201 ZGVWTYNQZOXZGA-SJCJKPOMSA-N 460.189 4.807 0 1 JJAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601073 QJVIHDIMUMJOAY-VAVYLYDRSA-N 496.471 4.570 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(O)cc1OC(=O)[C@@H]2c1ccccc1 587609159 MMFLEDSVYLWIJU-IBGGVINMSA-N 466.445 4.658 0 1 JJAF CCOc1ccc(NC(=O)CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587655907 HQQPCBAQZCVRLO-UHFFFAOYSA-N 477.467 4.800 0 1 JJAF O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658576 PFBUPUSVXGGLFK-FQEVSTJZSA-N 459.496 4.894 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587699511 SOKADTJGKFRDEA-XUSGNXJCSA-N 468.750 4.542 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(O)c(I)c2)N1 587736390 AKIDZFVIFXBOOX-BCTVWOGZSA-N 462.100 4.522 0 1 JJAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587744900 DBWGBNLDAAMZDV-QTCYRWPVSA-N 459.400 4.658 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)N1 587772782 WQGCRYOJUSSRDI-PUMRXTBWSA-N 499.421 4.669 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(CC(=O)O)ccc12 587828807 PWXMWMFECSPKCE-YMXBGEKHSA-N 480.333 4.586 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2)cc1 587875790 MWKQPVYICDJLJN-UHFFFAOYSA-N 479.489 4.683 0 1 JJAF Cc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2-c1ccncc1 653694227 RIUBDCJVDGJRMK-UHFFFAOYSA-N 480.565 4.779 0 1 JJAF CCOC(=O)CCCCCC[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962630215 HPYJXXOVCFHYTM-UGKGYDQZSA-N 457.489 4.693 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@H](c1nccnc1-c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633368 VFHFUXHKIPFWRC-URXFXBBRSA-N 473.529 4.682 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(Cl)cc3)(c3cnc4ccccn34)N12 962659376 FHIAWXVYRSIIKL-VSGBNLITSA-N 482.971 4.926 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@H](OC)[C@H]1CCOC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678571 RFPMXDNAOAVQQU-JJEOQYAHSA-N 479.495 4.514 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(c1ccnc(C)n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681029 WSILMPZDKZHLGI-XMMPIXPASA-N 471.479 4.783 0 1 JJAF COc1ccc([C@]2(CCCCC(=O)O)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cn1 962956870 MJJIWJOFTBQGRK-DEOSSOPVSA-N 478.511 4.649 0 1 JJAF C[C@@H](Oc1ccc([C@H]2c3ccsc3CCN2Cc2cccnc2)cc1Br)C(=O)O 963013315 QSMBOCIGOWOWCP-SZNDQCEHSA-N 473.392 4.905 0 1 JJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CC(=O)C(=O)OCC)c1ccc(Br)cc1 963244373 WJRQRDRDAPBTCO-XDHUDOTRSA-N 458.396 4.872 0 1 JJAF [C-]#[N+]c1ccccc1CN1C(=O)[C@@]2(N[C@@H]1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 1772612931 MOAKYRTZLIRQDX-VRAIRXENSA-N 484.644 4.781 0 1 JJAF CC(C)Oc1ccc(Nc2nc(O)c(NC(=O)C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1 1772640026 LHRKURKRZCIWED-UHFFFAOYSA-N 470.957 4.776 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1 1857635726 AQHKBYHDRXLQLW-QFIPXVFZSA-N 484.431 4.607 0 1 JJAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2nc3c(F)cccc3s2)cc(OC)c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c2cccnc2)C[C@@H]1Cc1ccccc1)Nc1ccc(Br)cc1 61923256 YNAGVMVXCQRHIZ-NZQKXSOJSA-N 478.390 4.690 0 3 JJAF COc1ccc(-c2noc(-c3cc(Br)ccc3OC)c2C(=O)NCC(C)(C)CO)cc1 774238 FEJVMKMHPQDXBP-UHFFFAOYSA-N 489.366 4.537 0 1 JJAF COc1cccc(CNC(=O)c2c(C(C)(C)C)noc2-c2ccc(OC)c(OC)c2OC)c1OC 2483459 HHDUQPYFYZPHGS-UHFFFAOYSA-N 484.549 4.612 0 1 JJAF O=c1cc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2sccc12 28351212 XEOBFEMHVCIACP-UHFFFAOYSA-N 471.218 4.706 0 1 JJAF COC(=O)c1ccccc1[C@H]1c2ccc(N)cc2Oc2c1ccc(N)c2I 29476789 VXSMFLODMGQAJI-SFHVURJKSA-N 472.282 4.528 0 1 JJAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c3c(cn(C)c2=O)[C@@]2(O)CCC(=O)C[C@H]2O3)CC[C@H]1C 35259358 HIEAPHJQEBHMLL-GXGCXIFOSA-N 471.638 4.962 0 1 JJAF CCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)n1 35827906 MXZIRVTVYJQODC-UHFFFAOYSA-N 450.579 4.666 0 1 JJAF CCCCCN1CC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 45168064 CRSBRIPGJPFCGF-FQEVSTJZSA-N 483.556 4.501 0 1 JJAF COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(N2CCCC2)CC1 45190151 BIGCOABBXFNHMR-DHZHZOJOSA-N 484.040 4.940 0 1 JJAF Cc1ccc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1 72317205 WFRRCLUHVKVNSL-UHFFFAOYSA-N 499.619 4.532 0 1 JJAF CCCCCc1c(Oc2cc(O)cc3c2C(=O)O[C@@]3(O)CCCC)c(O)cc(O)c1C(=O)OC 85997963 NVQYCPSHQDXPPD-VWLOTQADSA-N 474.506 4.621 0 1 JJAF CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)Nc2ncc(Br)s2)cc1 95557193 OKWXOWVLARCCRX-HNNXBMFYSA-N 457.415 4.612 0 1 JJAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2Cc2ccccc2)c2ccccc2)ccc1OC 95583428 IPJRQAZTQSVCEJ-UIOOFZCWSA-N 488.628 4.836 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95687765 DTGLJBVANQBZPE-BVFVYWQFSA-N 494.636 4.547 0 1 JJAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)ccc1OCc1ccccc1 103539713 NCFQDJYHULANEK-HHHXNRCGSA-N 488.584 4.941 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CCC(=O)O)CC4)no2)cc1Cl 139947455 FJWCJLJWHZKAAD-UHFFFAOYSA-N 455.942 4.720 0 1 JJAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2Cl)C1 141956412 VFRWQYWGMQHDKE-UHFFFAOYSA-N 467.780 4.593 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)CC(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1 144339303 ZHXHXZOEKUOZBT-ABMRFVCESA-N 481.681 4.952 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Br)c(F)cc3[nH]2)cc1 587040717 ATSUHPDWRAEAHH-QGZVFWFLSA-N 450.333 4.751 0 1 JJAF Fc1cc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2cc1Br 587117171 ARDHWNBDDWSCSA-UHFFFAOYSA-N 456.035 4.685 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C\c3ccc(F)cc3F)nc1-2 587151305 YFJDRFKAFKNAED-NTMALXAHSA-N 498.472 4.934 0 1 JJAF COc1cc(Br)c2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323831 MUCLQSHMJNMRNW-AUSIDOKSSA-N 484.277 4.509 0 1 JJAF Nc1c(C(=O)O)ccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587336686 OEIKTTJMDQMODP-IADCTJSHSA-N 495.462 4.659 0 1 JJAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340901 IIXPXRWUVRSSQW-VPUSJEBWSA-N 463.505 4.795 0 1 JJAF COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587371088 HTHNZIWLEGYTPZ-UHFFFAOYSA-N 458.352 4.729 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(=O)CC[C@]4(C)[C@H]5CC[C@]6(C)C(=O)CC[C@H]6[C@@H]5CC[C@H]41)[C@@H](C2)C3=O 587446877 HHQMLQURNFKKLD-XFFQQSDHSA-N 462.586 4.972 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587503759 YYCNOXNKHZFXIO-FQEVSTJZSA-N 499.011 4.772 0 1 JJAF C[C@@]1(c2ccc(OCC(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595631 PPJIIWSHFGUKNG-NAKRPHOHSA-N 473.525 4.661 0 1 JJAF CCC[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1 653740500 YBIGXUHWEVECBJ-GOSISDBHSA-N 498.051 4.674 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cc(C)c(C)cc1I)N(C)[C@@H](C)C2 962624120 DLFKNGXXECQIKP-VBKZILBWSA-N 451.348 4.891 0 1 JJAF COc1cccc([C@]2(c3ccc(F)cc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962630706 FLGZAKANLDNHHJ-WUFINQPMSA-N 456.517 4.773 0 1 JJAF Cc1ccc([C@]2(C[C@@H](C(=O)O)N3CCCC3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962633432 LUVQHJRWJYTJSS-JGICCPCNSA-N 495.667 4.925 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@H](OC)[C@@H]1CCOC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678573 RFPMXDNAOAVQQU-NLSFWIRASA-N 479.495 4.514 0 1 JJAF CC(C)c1nn(C)c2c1[C@](CSc1nnnn1-c1ccccc1)(c1cccc3ccccc13)NCC2 962915672 ASGSSSRPUHWTFE-NDEPHWFRSA-N 495.656 4.854 0 1 JJAF Cn1c([C@@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc2cc(Cl)ccc21 963189491 WRDLANALDIJMDQ-YJYMSZOUSA-N 458.267 4.761 0 1 JJAF CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1O)CC2)[C@@H]1CCOC1 1772635132 RSWZEDXOZHLOGZ-SPLOXXLWSA-N 465.377 4.633 0 1 JJAF COc1cc(N[C@@H](C)CCCNC(=O)/C=C/C(=O)Nc2ccc(Cl)cc2)c2ncccc2c1 1857621298 GOAHXYIUPYJABC-FLVLSHQESA-N 466.969 4.789 0 1 JJAF CCOC(=O)[C@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3ccccc3OC)c21 1857654099 GZQFLCZAEWVKPY-SSEXGKCCSA-N 496.611 4.593 0 1 JJAF CC=C(C)C(=O)O[C@@H]1[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@H](C)[C@@H](O)[C@H]1O 2356385792 ZWNLDDXQYDZZGC-ZDKYERLUSA-N 450.616 4.599 0 1 JJAF CCO[C@H](Cc1ccc(OCCN(C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)O 588579 YXUKYZQBPFMUTF-HHHXNRCGSA-N 459.586 4.918 0 1 JJAF COc1ccc(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)cc1OC 1743648 IPULUDBNYPOANY-GOSISDBHSA-N 474.465 4.649 0 1 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 4080544 NPJJNJKENVXXLT-RSXGOPAZSA-N 494.975 4.817 0 1 JJAF C/C=C\[C@@H](CC(=O)NCC[C@H]1CN(C(=O)OCc2ccccc2)c2ccccc21)CC(=O)OC 5923587 ZDQPRVMDJROIKV-XDVKRLMVSA-N 464.562 4.579 0 1 JJAF COC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1 6004000 NAAQTQYXSPNHPJ-UHFFFAOYSA-N 484.545 4.669 0 1 JJAF CCCCCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O 12358345 MBBHBQQBNLSENT-UHFFFAOYSA-N 495.620 4.709 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 13298324 AUVVAXYIELKVAI-XAHKRDIJSA-N 480.649 4.943 0 1 JJAF CN(C)C(=O)CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 13646568 PTBUXBZKJWPUNN-UHFFFAOYSA-N 475.589 4.601 0 1 JJAF O=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)c1c(F)cccc1F 13817696 KMIXWXYVZMCKPN-SFHVURJKSA-N 493.293 4.950 0 1 JJAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)c1ccc(F)c(Cl)c1 25214705 XIUMNZWSFZNKEF-MWTRTKDXSA-N 495.913 4.641 0 1 JJAF biogenic Cc1ccc(C(C(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@@H]2C(=O)O)c2ccc(C)cc2)cc1 26961284 JHDMCMMALKGBMK-HHHXNRCGSA-N 479.580 4.718 0 1 JJAF COc1cc2cnc(N3CCC(Nc4ccc(C(=O)OC(C)(C)C)cc4)CC3)nc2cc1OC 27524016 NZEJFARQFKGMQK-UHFFFAOYSA-N 464.566 4.683 0 1 JJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C[C@@H](C)C(F)(F)F)C1 27900333 DDZBRJBYGLTADL-VFFMXIEFSA-N 458.517 4.738 0 1 JJAF Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)c(Br)s1 28897047 IYTKICULFNOBMF-UHFFFAOYSA-N 452.333 4.888 0 1 JJAF CC(=O)N1[C@H]2CCC[C@@H]1C=C(CN1CCC(Nc3ccc4ccc(OC(C)C)cc4n3)CC1)C2 29129311 LBUKSOXTUATJMG-RPBOFIJWSA-N 462.638 4.998 0 1 JJAF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O 36355101 XOPOJMZFSZNXLT-ZSKKCRRRSA-N 454.640 4.615 0 1 JJAF biogenic O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1 40867283 JMYVVZJJTRVCDC-UHFFFAOYSA-N 457.405 4.874 0 1 JJAF O=C(Nc1cccc2ccccc12)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 45196212 MNOKTCCEOBRMSJ-UHFFFAOYSA-N 477.508 4.833 0 1 JJAF CCCCCC(=O)N1C[C@@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(C)cc1 72136837 DXTNBDZJUXFKHY-DSNGMDLFSA-N 450.558 4.849 0 1 JJAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1CC1CCCCC1)[C@H](c1ccccc1)CN2 82224445 CQPPOBKOVNMFIP-QHCPKHFHSA-N 470.573 4.964 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCCCC1 95699396 KGEIMYZEFZAFAT-UNVFRBQDSA-N 483.628 4.620 0 1 JJAF O=C1c2ccccc2[C@@](O)(c2ccc3[nH]c(Nc4ncccn4)nc3c2)N1c1cccc(Cl)c1F 116257230 JJFATIJLGPOYEM-VWLOTQADSA-N 486.894 4.743 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(OC)c(Cl)cc4OC)ncnc3cc2OC)CC1 141712628 BFYQFAFGUBNIRM-UHFFFAOYSA-N 498.967 4.608 0 1 JJAF CC(C)C[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1 167930530 OHMKATQKHCVVAN-SFIUMABJSA-N 456.671 4.919 0 1 JJAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1cccc2cccnc12 169304022 MPOLZXQMUXNCCO-UHFFFAOYSA-N 487.566 4.806 0 1 JJAF COc1cc(CCC(=O)[C@@H]2C(CCc3ccc(O)cc3)=NC(=O)N[C@H]2c2ccccc2)ccc1O 169729759 LMMIIMCHZOQQFZ-SVBPBHIXSA-N 472.541 4.763 0 1 JJAF CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1 255256584 OUXKQUWVLAYRTJ-NSQMSOLDSA-N 490.725 4.891 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299878061 IHAJJUQYWDSMLR-QGTUIOLUSA-N 472.670 4.657 0 1 JJAF O=S(=O)(NCCc1nc2cccc(OCc3ccccc3)c2[nH]1)c1c(Cl)cccc1Cl 586943086 VFJQBFARBVDUAP-UHFFFAOYSA-N 476.385 4.970 0 1 JJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c12 587168739 OLCQJSYABPUBDD-UHFFFAOYSA-N 490.564 4.751 0 1 JJAF O=C1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc2O1 587321877 FRVINXPNRPXFGG-FYYLOGMGSA-N 469.262 4.857 0 1 JJAF COC(=O)c1cccc(-c2cc(O)ccc2Cl)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421521 MUALOVCEWWRTQB-KOSHJBKYSA-N 450.874 4.997 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1c(F)c(F)c(F)c(F)c1F)CC2=O 587466424 NUMQNWHJJOZGHC-QFIPXVFZSA-N 458.379 4.854 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12 587568405 LJRLXVGJMCKSFS-YWEHKCAJSA-N 467.452 4.935 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1 587605888 FKHSLGAFCQXNRC-ZJSXRUAMSA-N 464.451 4.602 0 1 JJAF COc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587703170 FYLORRWLTIOZOQ-WLRWDXFRSA-N 460.265 4.896 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)c(O)c2)N1 587738266 MHNSKRLRMNQLAB-VPTHRUTESA-N 462.100 4.522 0 1 JJAF COc1cccc(NC(=O)C[C@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587745961 XYQBGSGNVMULIB-OYLFLEFRSA-N 484.369 4.798 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587775774 UZJLEGAHFSUMCV-VFPDKUSMSA-N 453.396 4.985 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(-c2nc(CCOC)no2)cn1 587860004 LBEBDVYRIZJASG-UHFFFAOYSA-N 460.321 4.879 0 1 JJAF CS(=O)(=O)Nc1ccc(-c2csc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)n2)cc1 587924379 VOQWCNUPLAMRSV-UHFFFAOYSA-N 489.578 4.645 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1c(C)c3cc4c5c(c3oc1=O)CCCN5CCC4)N(C)[C@H](C)C2 962572685 QDEXICNBWRIPOL-AKJBCIBTSA-N 474.601 4.783 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2ccccc2C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962627206 FFFXFAHVVKFFKG-CJFMBICVSA-N 485.458 4.710 0 1 JJAF Cc1sc2c(c1C)CCN[C@]2(c1cccc(CN2CCOCC2)c1)c1ccc(F)c(F)c1 963010157 MFUDSCHAAYWYQK-AREMUKBSSA-N 454.586 4.913 0 1 JJAF C[C@]1(c2cnc(Cl)cn2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963032902 YAEQVETVLUTVPU-KOSHJBKYSA-N 481.339 4.680 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@]1(c2ccccc2)NCCc2c(C(=O)O)cccc21 963132664 RPOVKYQMBZTEII-SVEHJYQDSA-N 472.585 4.910 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177662 KGEAVTPRWPGQBY-CBLJQSSYSA-N 462.896 4.620 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]3(N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)[C@]21C 963197976 UUTOHTCNJPEWES-PCTLZIPBSA-N 474.907 4.572 0 1 JJAF C[C@@]1(c2ccc(C3OCCO3)s2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963415307 LHNGPHMLDJUDFI-CCLHPLFOSA-N 488.565 4.690 0 1 JJAF COc1ccccc1CCN[C@@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772597301 BFDQJSRIWPSQJT-JOCHJYFZSA-N 496.636 4.753 0 1 JJAF CN(C(=O)Cn1ccc2c(Oc3cc(CN)cc(C(F)(F)F)n3)cccc21)c1ccccc1 1857583807 BVKRPQCDGACLPX-UHFFFAOYSA-N 454.452 4.969 0 1 JJAF O=C(Nc1ccccc1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857621435 TUQPOEGDFFCTRS-UHFFFAOYSA-N 451.530 4.893 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc(OC)c1O 1857634094 FKCQEGKMRGVTSE-FWAYRLMKSA-N 486.561 4.957 0 1 JJAF O=C(/C(=C/c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 1857761955 AJHXAQINONLDAP-LTGZKZEYSA-N 456.443 4.524 0 1 JJAF COc1ccc2c(CCCc3ccncc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 1911573566 QVKHJFYKHMGTFF-UHFFFAOYSA-N 455.534 4.667 0 1 JJAF CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C)cc3c(c2O)[C@H](C)CC[C@@H]3[C@H](C)CCC=C(C)C)[C@H](O)[C@@H]1O 2356426934 KPEDAIBRQPLURR-WWVLJMHRSA-N 490.637 4.841 0 1 JJAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(CCCC(C)C)[C@@H](O)CCC(C)(C)[C@H]12 2356754447 CNBOKUGNSODLOG-XFPNRDJWSA-N 464.643 4.562 0 1 JJAF CCCOc1ccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 1813152 SLBDIKQCLJYYJF-RPWUZVMVSA-N 488.496 4.683 0 1 JJAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2487639 GSFYSLRGUQSHRO-RDPSFJRHSA-N 498.595 4.516 0 1 JJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C[C@H]1COC(C)(C)O1 13586233 ORBYALKANPKDNQ-SFHVURJKSA-N 456.543 4.583 0 1 JJAF CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28756401 COMHISAZXMNVHW-UHFFFAOYSA-N 450.546 4.943 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 45302004 XLBVXUNGTCLZSI-SFHVURJKSA-N 459.619 4.780 0 1 JJAF Nc1ccccc1NC(=O)/C=C/c1ccc([C@@H](N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 66100101 ROYHOFXRGUTLAA-LGQSSRTCSA-N 454.452 4.578 0 1 JJAF O=C(N[C@@H](c1ccncc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1 72318477 SFHYZDSDVCGBFG-ZZXHUEHTSA-N 473.592 4.711 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCc3cccs3)c2cc1OC 82125297 RFROVVXIVTYAEC-UHFFFAOYSA-N 491.617 4.656 0 1 JJAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(F)cc1 82140056 QYFKRTHTVBQREH-UHFFFAOYSA-N 488.494 4.735 0 1 JJAF Clc1ccc(-c2ccc(C3=NO[C@H](c4c[nH]cn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1 84729216 KECNMIOXQSMLDW-RUZDIDTESA-N 474.952 4.630 0 1 JJAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCCc3ccccc3)c(OC)c2)cc1OC 96922287 ZYFFTMWJFQNYQU-BJKOFHAPSA-N 476.569 4.908 0 1 JJAF O=C(O)CC/C=C/CC[C@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 100058687 IOFUFYLETVNNRF-LJWBGMHVSA-N 477.601 4.730 0 1 JJAF in-vitro CN(C)CCCC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 101000878 JDZJVBOHVFXGJQ-MSEWRSJXSA-N 458.647 4.867 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@]3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12 101413607 XAUCDVVKKLLZOA-DQEYMECFSA-N 486.490 4.803 0 1 JJAF COc1cc(CNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2O)cc(OC)c1OC 103234405 GNMYVZQEBCZFKW-UHFFFAOYSA-N 467.562 4.521 0 1 JJAF CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CCc1nnn[nH]1 103246523 SIHQDWVNLJZGFP-UHFFFAOYSA-N 488.644 4.700 0 1 JJAF COC[C@](C)(O)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1 113160870 YCQOHFSEUJSSTM-WSZKRTDOSA-N 490.600 4.639 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1F 113878860 JPBSDNQHGWUYLT-FQEVSTJZSA-N 495.885 4.551 0 1 JJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3OC)ncc2Br)c1 200699613 OKWMEKZLQMLGEO-UHFFFAOYSA-N 471.311 4.917 0 1 JJAF COc1cc(-c2cccnc2OC)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225123787 BIRFRVJXONTIBI-UHFFFAOYSA-N 499.552 4.572 0 1 JJAF O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1[C@@H]1C[C@H]2CC[C@H]1C2 253646523 PETCVZZPKYJZAU-STWLZBDKSA-N 473.621 4.885 0 1 JJAF in-vivo CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@@](C)(CO)[C@@H]2CC4)O1 257410664 DVXXYXKKUSGEIB-COKXUXKWSA-N 470.650 4.983 0 1 JJAF endogenous,in-man O=C(Nc1ccc(OCCN2CCOCC2)c(Cl)c1)c1cccc(-c2cccc(O)c2)c1 299857270 MSLVOCOHTAIVGS-UHFFFAOYSA-N 452.938 4.676 0 1 JJAF Cc1ccc2nc(/C=C/c3ccc(I)cc3)nc(NCCN(C)C)c2c1 299866832 PMXFADURYRYIIG-YRNVUSSQSA-N 458.347 4.687 0 1 JJAF Cc1ccc2c(ccc3nc(-c4ccccc4NS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c32)n1 586950439 WFAYRODOQSGRKF-UHFFFAOYSA-N 472.526 4.659 0 1 JJAF CCCOc1cc2nc(CSc3nnc(Cn4ccc(C)n4)n3CC)[nH]c2cc1Br 586965436 WQFPXSVDAZIZJW-UHFFFAOYSA-N 490.431 4.571 0 1 JJAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587001126 WLSLEMLZZUDPOD-UHFFFAOYSA-N 490.663 4.846 0 1 JJAF COc1cc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2cn1 587010065 FRBVNFLGXHZDQB-STWVUXQISA-N 491.973 4.596 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587087097 AZTGTGZPCGBCJN-GFCCVEGCSA-N 452.914 4.767 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc(F)cc1 587169974 LXVSQMQVVAZNOK-IBGZPJMESA-N 465.428 4.669 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587183117 VNHUEWNPDAWQKU-SSDOTTSWSA-N 470.620 4.834 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Cl)ncc2[nH]1)OCc1ccccc1 587205020 WQSMGHYZFLFTRY-IBGZPJMESA-N 464.909 4.712 0 1 JJAF CCOC(=O)/C=C\c1cc([C@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587432195 UYHDQILFTJDGCF-LIMIUBJASA-N 457.526 4.610 0 1 JJAF O=C(O)CC[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540120 KRUPLJDVWFXEOK-NFBKMPQASA-N 469.287 4.877 0 1 JJAF O=C(c1ccnn1COc1ccccc1Cl)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654687 YKTAMQIYMFEZMK-UHFFFAOYSA-N 492.869 4.917 0 1 JJAF COC(=O)COc1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587675959 CIFKCXTYIOSTMF-DGIBIBHMSA-N 487.163 4.526 0 1 JJAF COC(=O)[C@@]1(/C=C/c2ccccc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587681266 RTWBBMKLTBQFGE-LAIFVVEFSA-N 483.175 4.967 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(I)c2)N1 587740561 YKMWTMIAKZZVKX-BMLIUANNSA-N 460.128 4.991 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587744695 SLEKDTLPZVUNTO-PSLXWICFSA-N 489.341 4.968 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587791949 NGZJFIIVTSNSED-MRDSIPGCSA-N 459.403 4.663 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H]([C@@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1 962713405 USOUBBYBEDGSPK-SYQZRHMFSA-N 450.407 4.910 0 1 JJAF CCCCOc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962925782 QWBDQJUZZWXUAT-PMERELPUSA-N 486.612 4.930 0 1 JJAF Cc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)c1 962968648 PPQUYDSXEFFZBW-HXOBKFHXSA-N 451.897 4.578 0 1 JJAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCCN2CCCC3)cc1F 1772572209 RJCFHJAHXZNRRQ-UHFFFAOYSA-N 459.012 4.557 0 1 JJAF O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)c(OCc3cccnc3)ccc12 1772624077 PMYAFYYQFDZSOX-UHFFFAOYSA-N 471.538 4.880 0 1 JJAF NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(C(=S)Nc1ccccc1F)C2 1857581237 CYIDDZZTPCLBMZ-UHFFFAOYSA-N 488.997 4.647 0 1 JJAF Cc1c(-n2nnc(-c3nn(-c4nncc5ccccc45)cc3C=O)c2C)cccc1C(F)(F)F 1857602312 YHFCXFFAZRWJHV-UHFFFAOYSA-N 463.423 4.511 0 1 JJAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3[C@@H]2COC(C)=O)CCc2cc(O)ccc2-4)ccc1O 2356363423 JOKHEZXWZFBATR-DCFHFQCYSA-N 462.498 4.661 0 1 JJAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1 36388519 GAOMVNSIPONOLZ-FXAWDEMLSA-N 478.442 4.797 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 771564 GJSFHPKVAJMOSJ-GYGTVUFYSA-N 497.595 4.629 0 1 JJAF Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(/C=C/[C@H](C)n2oc(=O)[nH]c2=O)c1 13558134 BOWSPWPPMYIXBS-UZYOAWRESA-N 453.882 4.600 0 1 JJAF CCN(CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964935 BQMBKJNWEINKHF-UHFFFAOYSA-N 458.624 4.729 0 1 JJAF C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 33762974 QFZBYRJFDNPDJD-GFCCVEGCSA-N 469.403 4.709 0 1 JJAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1 50664261 SLRBOMATNPSAKZ-SSOJOUAXSA-N 477.586 4.597 0 1 JJAF COc1ccc(CNc2nc(N3CCC(N4CCCCC4)CC3)nc3cc(OC)c(OC)cc23)cc1 82126049 FWJDDZMRQROXLL-UHFFFAOYSA-N 491.636 4.722 0 1 JJAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143788 PDPGJWQHFBSOHD-OALUTQOASA-N 482.625 4.810 0 1 JJAF CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1 84653553 AKEJVMCGNWDUGT-MHZLTWQESA-N 497.595 4.930 0 1 JJAF O[C@H](CSc1ccccc1F)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 84688745 ZUZGASZGEMWLSP-DEOSSOPVSA-N 451.607 4.927 0 1 JJAF COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCN(C)Cc4cccs4)c3)nc2)cn1 84731355 YTZAJIYQEPXHQY-UHFFFAOYSA-N 494.642 4.863 0 1 JJAF Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c([C@H](O)Cc3ccccc3)c1)CCC2 95595538 SPCLPPSTVZSVRK-XMMPIXPASA-N 461.514 4.671 0 1 JJAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)c1 95873676 CUGASRBZJHCBGN-NHKHRBQYSA-N 490.669 4.584 0 1 JJAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1OC 96922279 IURKCBKBUXZVBA-XZOQPEGZSA-N 490.552 4.814 0 1 JJAF COc1ccccc1CN(C)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 103251964 LIQSIRIUUVJETM-UHFFFAOYSA-N 461.514 4.781 0 1 JJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)ccc1OCc1ccccc1 103539711 NCFQDJYHULANEK-MHZLTWQESA-N 488.584 4.941 0 1 JJAF N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4ccc(Cl)cc4Cl)nn23)C1 142964110 BQHHQEYEYHRNQA-HNNXBMFYSA-N 454.365 4.769 0 1 JJAF CN(C)c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1 145164008 VXFNADKSHARJGA-UHFFFAOYSA-N 450.481 4.830 0 1 JJAF O=S(=O)(C1CCCCC1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148504510 VZNUGBVVOUTYII-FQEVSTJZSA-N 466.603 4.913 0 1 JJAF CCOC(=O)[C@](C)(Cc1ccc(S(C)(=O)=O)cc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 169344389 VDNHQORIQOKFQK-RUZDIDTESA-N 498.004 4.517 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 169720806 IXEZWGGNIPHDEY-GOTSBHOMSA-N 468.388 4.850 0 1 JJAF O=C(CCc1ccccc1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 195078602 OXYNBUUUJHYSBF-MVOZIGHISA-N 474.626 4.730 0 1 JJAF Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@H]3c2ccc(O)cc2O)cc1 196521548 MIPUQOUHHCMZTE-NHMNHLDDSA-N 470.477 4.784 0 1 JJAF CC(C)(O)[C@@H]1[C@@H]2[C@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@]3(C)C[C@@H](O)[C@@]23C[C@H]1OC3=O 257548482 TUGGKIJIUJBTCO-YXDDRZFUSA-N 488.709 4.706 0 1 JJAF endogenous,in-man COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@]45CCOc4ccc(OC)cc45)[nH]c3c2)cc1 586916462 MOUCCDLVSYSAIN-LVXARBLLSA-N 491.569 4.589 0 1 JJAF Cc1cc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2cc1Br 586937120 KOZWWZIYPHZKJO-KRWDZBQOSA-N 456.793 4.963 0 1 JJAF Nc1ccc(-c2ccc3[nH]c(-c4cc5cc(Br)c(O)cc5oc4=O)nc3c2)cc1N 587001395 YVUXUJHPAYXAQY-UHFFFAOYSA-N 463.291 4.636 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(NC(C)=O)ccc4Cl)[nH]c3c2)cc1 587049382 HSEUGYBXOWBPFU-UHFFFAOYSA-N 470.938 4.651 0 1 JJAF Nc1ccc2c(c1N)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587336610 NXQKMKCZHPNDMP-FIPFOOKPSA-N 466.468 4.543 0 1 JJAF COc1ccc(OC)c([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587349485 INBQPVLADKBUDU-RSXGOPAZSA-N 466.461 4.668 0 1 JJAF COC(=O)[C@@H](C[C@@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)c1ccc(OC)cc1 587444236 STCOFNJFQIBWSI-IRYADYCUSA-N 488.536 4.702 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(I)c(O)c(OCC)c1)CC2=O 587471609 LMDTWTFXYGQOAD-QGZVFWFLSA-N 468.287 4.760 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552736 CKFURNHYOPDWSS-XUZZJYLKSA-N 456.853 4.995 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(NC(=O)C4CC4)cc3)c(=O)c3ccccc23)c(O)c1 587666031 XWSFQDXKBUQQKV-UHFFFAOYSA-N 496.567 4.652 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(I)c1O 587737923 IGIPVDMLBWYBMT-PWJLMRLQSA-N 492.126 4.531 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](COC(=O)c2ccccc2N)(c2ccccc2)N1 587750344 SYARKTVVYVYBNZ-OYLFLEFRSA-N 469.354 4.805 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(O)cc2)(c2ccccc2C(=O)O)N1 587833565 OMQKLWCNCYABCD-JCQPUDPBSA-N 456.311 4.818 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1cccc(Br)c1 587866658 ICLPUWIYRFBXQB-NSHDSACASA-N 470.245 4.843 0 1 JJAF Cc1nc(N[C@@H](C)c2cccc(OCS(C)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1 653754921 RHXRRCRLSCRMTK-AWEZNQCLSA-N 454.577 4.616 0 1 JJAF CCOC(=O)c1ccc([C@@]2(c3cccc(Br)c3)c3ccsc3CCN2C(N)=O)cc1 962721549 ZXRDYQRWVHGXFR-HSZRJFAPSA-N 485.403 4.916 0 1 JJAF COc1cc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)ccc1OCC(=O)N[C@@H](C)c1ccco1 963105413 QILJTPYSKMFSHM-NWBLWUIWSA-N 464.537 4.793 0 1 JJAF CC1=C[C@]2(NCCc3c(Cl)cc(Cl)cc32)/C(=C\NNc2ccc(Cl)cc2)C(=O)O1 963121398 LCURKYWJFQGWDT-PETIARSGSA-N 450.753 4.949 0 1 JJAF CC(=O)CSc1nc(SC[C@]2(C)NCCc3c(C(=O)O)cccc32)nc2sc3c(c12)CCC3 963126909 XZJMEAXDCZLBRM-DEOSSOPVSA-N 499.683 4.713 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 963587850 XWHBJFGSLPHROO-JYRCXFKTSA-N 469.541 4.909 0 1 JJAF COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc(Br)cc3)CC2)ccc1O 1772570507 MNHHVJZUAMRXQZ-WEVVVXLNSA-N 460.368 4.632 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Br)cc2)noc1C 1772583765 IYDRYGWSROLZSY-UHFFFAOYSA-N 489.366 4.774 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CCc4ccccc4)C3)cc2c1 1857570344 APJBRZVSMVNERO-DEOSSOPVSA-N 467.569 4.663 0 1 JJAF N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(NC(=O)CCc3ccccc3)cc2C1 1911577257 SBDHGYDYVQOKGR-XMMPIXPASA-N 482.411 4.977 0 1 JJAF CCOC(=O)c1ccc(CN2CCN(C(=S)SCc3nc4ccccc4s3)CC2)cc1 1911584661 FJQZJDYVGQCTAJ-UHFFFAOYSA-N 471.673 4.809 0 1 JJAF CCCCC[C@@H]1C[C@@H]2[C@H](NCCNC)[C@H]3C=C[C@@]45[C@@H](O)[C@H]6C=C[C@H]7C[C@@]6(C)C[C@@](O)(C7)[C@@]4(C3)C[C@@]25C1 2356360105 YNSBZTMDZWCAKS-RPULHNKSSA-N 494.764 4.821 0 1 JJAF CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H]1O)[C@@H]1CC=C(C)CC1 2356495818 GHWORRGATPFLPH-BDCYMFRLSA-N 452.632 4.679 0 1 JJAF COc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)NCCc2c[nH]c3ccccc23)cc1 199711347 AWPQVVOREUIASC-UHFFFAOYSA-N 478.552 4.957 0 3 JJAF O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc21 1630137 PDFJVKIAUGLZCG-UHFFFAOYSA-N 471.340 4.831 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055679 WSMGRXGQJWDOHK-XODKDNOYSA-N 451.325 4.644 0 1 JJAF CCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O 15969748 TWFZHMQFVOBNAO-AOYPEHQESA-N 496.542 4.930 0 1 JJAF biogenic COc1ccccc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1 53050526 MVVUJPWQKLPZEE-UHFFFAOYSA-N 466.626 4.737 0 1 JJAF in-vitro O=C(Cc1ccc(Cl)cc1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 64448038 HDJASOFGCNPLLA-UHFFFAOYSA-N 453.995 4.949 0 1 JJAF CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72172329 DJROYZFQFMCFLD-DEOSSOPVSA-N 462.546 4.645 0 1 JJAF CCN(C)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82144730 RAGPHZUGYNCCNO-UHFFFAOYSA-N 470.957 4.527 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(O)cc1 95678605 IFRWHSKAJVBXTO-IEOSBIPESA-N 488.628 4.549 0 1 JJAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1F)O2 95714313 AAZZFNITWADITL-LGVUCKNBSA-N 491.607 4.548 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)cc1 95874883 JUKYTNXJPZJGSM-YCVJPRETSA-N 490.669 4.584 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(CCF)CCO1 115599257 FFDFDDSWSCPPMW-OAHLLOKOSA-N 481.355 4.738 0 1 JJAF CCOC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1)C(C)C 145477055 QEUDSQWAXAUQGX-UNMCSNQZSA-N 481.574 4.714 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 169328752 AVQLIODEFZSOTG-WRALFONMSA-N 466.896 4.794 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCCO 169696152 JMQHHVMETYWQGS-RPWUZVMVSA-N 477.582 4.675 0 1 JJAF COCCOc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169696787 FQFHIZLVKBLDRY-HSZRJFAPSA-N 487.560 4.841 0 1 JJAF Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(O)cc(F)c5)c34)n(-c3ccccc3)c(=O)c12 209038537 FTAOKGSTPLDORD-INIZCTEOSA-N 495.518 4.750 0 1 JJAF Nc1ncnc(N2CCN([C@H](CCCN3CCC3)c3ccc(Cl)cc3)CC2)c1-c1ccc(F)cc1 219043473 HIQODPYGJGGRPJ-XMMPIXPASA-N 495.046 4.868 0 1 JJAF COc1cc(CNCCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O 299860104 ZQXAXSPALASPJA-UHFFFAOYSA-N 473.661 4.720 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=S)cs3)cs2)cs1 473151273 OZAAQEQRJRCDKU-MRVPVSSYSA-N 453.640 4.610 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(C[C@@H]3CCc4ccccc43)cc21 473152370 TTXSDEBRWAKODM-DETITRACSA-N 469.629 4.824 0 1 JJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)CC2)cc1 586954675 HPJWRQQOVHNVMT-UHFFFAOYSA-N 463.506 4.576 0 1 JJAF O=c1ccc(-c2nc3ccnc(Br)c3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587052403 RTUAJVOBPUOZPK-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F 587330383 HBDKCWNKPALCRB-NOZRDPDXSA-N 454.425 4.798 0 1 JJAF COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2[nH]cc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c12 587395685 FTWOAAGWDMOSJM-FQEVSTJZSA-N 465.506 4.899 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc3ccccc3C1=O)O2 587407970 KBYYNDNZRRCZSC-COVQPCOOSA-N 471.509 4.599 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCN4CCCCC4)c(Br)c1)[C@@H](C2)C3=O 587411655 FUUQEGFMZHCGKU-UUOWRZLLSA-N 472.379 4.811 0 1 JJAF COc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c(OCC(=O)N(C)C)c1 587501023 ASALRSMTAKFDEA-SSEXGKCCSA-N 485.580 4.950 0 1 JJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558280 WAUVGNCBALDRLY-ARESOWRYSA-N 475.488 4.861 0 1 JJAF CCOc1ccc(-c2nn(C(=S)NCCc3cccs3)c(=O)c3ccccc23)cc1OCC 587672000 WUVOTHKQPZACJX-UHFFFAOYSA-N 479.627 4.888 0 1 JJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587744632 HVYISXZCKSAIQH-RZFZLAGVSA-N 451.339 4.849 0 1 JJAF COC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587761040 NINXSQSXGHVDBA-KKAKJJSRSA-N 499.421 4.528 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@]4(C)c4ccccc4OC)[nH]c3c2)cc1 587932628 RDSYSSVNWIYDLA-CJFMBICVSA-N 463.559 4.826 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 653889621 SQANTKNFUKWXPE-SANMLTNESA-N 490.600 4.538 0 1 JJAF COc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OCC(=O)c1ccccc1 962656491 ASSWPQCRDHHQJQ-OFSOJUDTSA-N 496.563 4.693 0 1 JJAF CSc1ccc([C@@]2(CCCCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962702524 AOYBXFHQUDTGAN-DENIHFKCSA-N 451.510 4.943 0 1 JJAF COC(=O)C[C@H]1CC2=C(CCC[C@@]23NCCc2c3[nH]c3ccc(OCc4ccccc4)cc23)O1 963833899 YSLIOVZLDHFLAC-PIIWDFAUSA-N 458.558 4.878 0 1 JJAF O=C(C[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1 1772603004 KIGKTUUFKXFHLD-PGUFJCEWSA-N 496.623 4.580 0 1 JJAF C[C@H](NC(=O)C1CC1)c1ccc(CN2CC(=O)c3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772618257 UXHDVJBFFBHXCI-KKSFZXQISA-N 454.517 4.506 0 1 JJAF COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cccc(Cl)c4)c(F)c3)n2)CC1 1772649104 SBNPUFXVICAZOA-ATSYATNISA-N 498.002 4.621 0 1 JJAF COc1ccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c(OC)c1 1772653652 KXCBINASWCYPCY-UHFFFAOYSA-N 470.378 4.829 0 1 JJAF COc1ccc([C@@H]2C=C(n3nc(-c4ccccc4)nc3-c3ccccc3)NC(=S)N2)c(OC)c1 1772656522 GRZJODSKURFUEP-NRFANRHFSA-N 469.570 4.647 0 1 JJAF C[C@@H]1CN2C[C@@H](F)C[C@@H]2CN1C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772657141 CPNFGXGWKUSDPX-FHLIZLRMSA-N 474.458 4.698 0 1 JJAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(-c3nccs3)ccc2c1 1857560059 VOBLFLZXARTJCT-GOSISDBHSA-N 469.566 4.519 0 1 JJAF C[C@H](Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 1857586648 RATTVQOEFBUCDG-HNNXBMFYSA-N 452.873 4.962 0 1 JJAF CC=C(C)C(=O)OC[C@@H]1[C@H](Cc2ccc(OC)c(OC)c2)CO[C@H]1c1ccc(OC)c(OC)c1 2356460545 ZODXGUUEHGOUMO-YPCDYVTLSA-N 470.562 4.777 0 1 JJAF COc1c(O)c(Cc2cc[nH]c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCC1(O)CCCC1 2356814304 BZWZFYAQXPIGLQ-UHFFFAOYSA-N 491.540 4.873 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)NCc2ccccc2N)cc1 770189 CMRABCAMYYTAOX-XCZPVHLTSA-N 464.569 4.896 0 1 JJAF CCOc1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(Cl)c4C)c32)cc1 8604086 HKKXPTORGOXBEW-UHFFFAOYSA-N 464.953 4.803 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3cc(O)ccc3[C@@H]12 13556118 OODBRCOEGXETBA-JFWLHBMXSA-N 454.348 4.553 0 1 JJAF C[C@@H]1CC[C@@]2(CC[C@@H](C)[C@@H](Cc3nc4c(C(=O)O)c(O)ccc4o3)O2)O[C@@H]1[C@@H](C)C(=O)c1ccc[nH]1 14850557 DXLFHVNETQTLLA-GGGNNKHCSA-N 496.560 4.948 0 1 JJAF in-vitro CC(C)N1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1 14964620 QJADDKYVLQKIJJ-UHFFFAOYSA-N 485.650 4.597 0 1 JJAF COc1ccc(Nc2cc(C(=O)NCCCN3CCC(C)CC3)c3ccccc3n2)cc1OC 20212174 DPXSNAYEXVWGMQ-UHFFFAOYSA-N 462.594 4.847 0 1 JJAF CCCCOc1ccc([C@@H]2CC(C(=O)NN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)cc1 28866902 AVXGBJSAZNHXHW-QHCPKHFHSA-N 491.419 4.843 0 1 JJAF CC[C@@H](C)[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CCN1C 28953888 SIDVBQDFMHLOEZ-NLFFAJNJSA-N 475.637 4.723 0 1 JJAF CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29127441 VCXXQIVAVCLUOT-UHFFFAOYSA-N 468.652 4.534 0 1 JJAF CCCCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@H]12 29752683 BXMHOPHGWYNHDN-CLJLJLNGSA-N 464.606 4.969 0 1 JJAF NC(=O)c1ccc2nc(-c3ccc(N4CCN(c5cccc(Cl)c5Cl)CC4)cc3)[nH]c2c1 34311543 XTVIKGKDYZZIBD-UHFFFAOYSA-N 466.372 4.962 0 1 JJAF COc1cnc(C[C@H](CO)C(=O)c2ncc(OC)c3c2[nH]c2ccccc23)c2[nH]c3ccccc3c12 34537477 IGWHGIMYMCUSQI-OAHLLOKOSA-N 480.524 4.797 0 1 JJAF biogenic CCCCN1C(=O)[C@H](CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 38404606 AHUGIKXKNXWOLV-VWLOTQADSA-N 463.622 4.741 0 1 JJAF Cc1cc2c(OC[C@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1 38941560 XGYCZQLTMCLJJN-RUZDIDTESA-N 455.602 4.623 0 1 JJAF O=C1c2ccccc2[C@](NC[C@@H](O)c2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 40764168 YUVZTNZEPHNTQT-PXJZQJOASA-N 450.538 4.573 0 1 JJAF CCN(CC)CCCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C 45253803 IRLVKSQKZPUCOP-UHFFFAOYSA-N 454.596 4.573 0 1 JJAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 45302803 DIYCGXJLURKRGO-SANMLTNESA-N 464.997 4.666 0 1 JJAF CCC1(CC)CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)O1 49784329 VQXDGQZAFQBRON-BPDUHACWSA-N 476.698 4.802 0 1 JJAF COc1cccc(CCNc2nc(NCCc3ccccc3OC)nc3cc(OC)c(OC)cc23)c1 82128140 DLLSNCSECJYBRK-UHFFFAOYSA-N 488.588 4.973 0 1 JJAF COc1cc2nc(N3CCCN(C)CC3)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC 82132164 KBPLZBLVUXMQNL-UHFFFAOYSA-N 490.435 4.750 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC 82213472 HBIJUTHUWCGEOZ-GGAORHGYSA-N 483.678 4.817 0 1 JJAF COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1 84633024 PSBVEJLSZBESAD-UHFFFAOYSA-N 492.583 4.677 0 1 JJAF CN1CCC(N(C)Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 96174021 ILZASUNKPVKMAK-UHFFFAOYSA-N 451.578 4.579 0 1 JJAF COc1ccccc1[C@@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 117512022 PHQZHIDSSMQLSG-OAHLLOKOSA-N 484.478 4.919 0 1 JJAF Cc1cn2c(nc1=O)O[C@@H]1C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12 169368863 QGWFVDWBPROXTQ-SLQPCKNISA-N 466.537 4.609 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2cc(Cl)ccc2Cl)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720851 URIQQAITZKQZMQ-PKTZIBPZSA-N 486.378 4.989 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@H](Cn5cnc6ncccc65)C4)cc23)ccn1 200793767 YPCIQYPBSSOCTF-NQIIRXRSSA-N 465.561 4.667 0 1 JJAF C[C@@H](CC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O)c1ccccc1 206915763 ZUYNPZGTNNRWQG-NPMXOYFQSA-N 470.978 4.928 0 1 JJAF COc1cc(-c2noc3c2CCC[C@@]3(O)Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 221560477 GQFHGIMJYTXSDV-RUZDIDTESA-N 451.473 4.889 0 1 JJAF COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)c(OC)c1 223403945 HYUMLAJQSZEPRH-UHFFFAOYSA-N 492.553 4.897 0 1 JJAF COc1ccc2cc1-c1cc(ccc1O)[C@H]1C[C@@H](OC(C)=O)C[C@@H]3CCC[C@@H](CC(=O)CC2)N31 238781035 BTDFEUHNASWDAF-IBVSPSLBSA-N 463.574 4.963 0 1 JJAF CC(C)c1cccc2c1NC(=O)[C@@]21N[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@]12CN(C)CCC2=O 299811351 LSZPDVRBFKBRMG-JHYZPVKISA-N 479.624 4.977 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(F)c(C)c3[nH]2)cc1 586949360 SUAOLOOAAHRWKB-UHFFFAOYSA-N 485.537 4.894 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)C[C@H]2CCCC[C@@H]21 586959435 KSPZAHYBJWSWBM-KCXAZCMYSA-N 451.379 4.959 0 1 JJAF O=C(O)c1cc(Br)cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12 586961494 VQCMMZVCASRIPC-RUZDIDTESA-N 486.185 4.527 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(F)cnc(Cl)c3[nH]2)C[C@@H](C)O1 586969620 XYNHIYKLPWFGLC-TXEJJXNPSA-N 458.950 4.600 0 1 JJAF COc1cncc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011501 SEVBYDIHEICTHI-FMMZJVGLSA-N 491.973 4.596 0 1 JJAF COC(=O)c1cc(Cl)c2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2c1 587064979 YBAHCIRNYONOGJ-UHFFFAOYSA-N 458.301 4.564 0 1 JJAF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(I)cnc3[nH]2)c1 587195073 ARXNMGQTZJVKOH-UHFFFAOYSA-N 464.307 4.909 0 1 JJAF COC(=O)[C@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322924 IOQBPONGVUMHCK-NZQKXSOJSA-N 471.278 4.721 0 1 JJAF CC(=O)Nc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335016 KJZKSPJPFNGAAU-AOYPEHQESA-N 463.461 4.609 0 1 JJAF Nc1ccc2c(c1N)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587336617 NXQKMKCZHPNDMP-NEKDWFFYSA-N 466.468 4.543 0 1 JJAF COc1ccc([C@@H]2Oc3ccc(C)cc3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1OC 587407251 BFHBZXGXVVJNJS-RRPNLBNLSA-N 459.498 4.623 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)c3cc(OC)c(OC)cc3N/C1=C\Cl)CC2=O 587459340 HULBFCUMCDCYEQ-LWRBDHNKSA-N 486.952 4.691 0 1 JJAF COc1cccc(NC(=O)C[C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587582222 YXYLPUMDVFONQS-LBNVMWSVSA-N 482.492 4.682 0 1 JJAF O=C(O)CC[C@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611132 FMHGJPOMFNQYKI-GHTZIAJQSA-N 475.316 4.938 0 1 JJAF O=C(O)c1cccc2c(C(=O)C(F)(F)F)c(-c3ccc(I)cc3)[nH]c12 587637582 DZDPJGAOJCCNEQ-UHFFFAOYSA-N 459.161 4.883 0 1 JJAF CCn1nc(C)c2c(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc(-c3ccc(C)cc3)nc21 587652240 ANLPVYRQMNLCLU-UHFFFAOYSA-N 457.921 4.787 0 1 JJAF CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657600 ARMOYPGXSOTXIG-IBGZPJMESA-N 489.544 4.628 0 1 JJAF COC(=O)c1ccc(COc2ccccc2[C@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962732012 VVJGWYRWDFZUQK-YADARESESA-N 473.447 4.554 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3c(Cl)ccc(F)c3F)cc2[nH]1 1772570140 UYYBVWLCUXEMBA-HSZRJFAPSA-N 484.846 4.527 0 1 JJAF CC(C)(O)[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772609244 ZJDDOIPSKBEGIG-SFHVURJKSA-N 486.494 4.892 0 1 JJAF O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1nc2ccccc2s1 1857748834 NKLATJGCMLVFPD-UHFFFAOYSA-N 452.561 4.868 0 1 JJAF Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2Cn2cnc3c(N4CCCCC4)ncnc32)cc1 1857764467 FBDPVHJCZLRJJR-HSZRJFAPSA-N 451.578 4.808 0 1 JJAF COc1cc2nc(N3CCC(OC)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 1857766363 KARBCQQUZRDFFQ-UHFFFAOYSA-N 490.648 4.944 0 1 JJAF CO[C@]12C(=O)c3c(cc(O)c(CC=C(C)C)c3O)O[C@H]1Oc1c2ccc(O)c1CC=C(C)C 2356726171 HTSXSRFISJRKMM-IZZNHLLZSA-N 452.503 4.656 0 1 JJAF CC(=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@H](C)C(C)C 2356733798 XWBSJQAHXPZQLU-LJXHNEHVSA-N 462.715 4.937 0 1 JJAF COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95568492 OTJJCYNEIDRYFE-AMGIVPHBSA-N 456.627 4.745 0 3 JJAF O=c1c2ccccc2n(Cc2ccno2)n1[C@@H](Cc1ccccc1)Cn1cc(C2CCCC2)nn1 203473876 WDAJDIYLTRZTHT-QFIPXVFZSA-N 468.561 4.572 0 3 JJAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049749 GYRLXODDODMMST-XCZPVHLTSA-N 467.569 4.574 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2Br)c(OC)c1 4296236 VKQRMWRRFVILOE-ISKFKSNPSA-N 495.373 4.875 0 1 JJAF CCCN1CCC[C@@]12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2 13759911 CVBMSXGNWVNTDT-MUUNZHRXSA-N 468.638 4.735 0 1 JJAF O=S1(=O)c2cc(Cl)ccc2[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1Cn1ccnc1 13775811 DUKGVFDRGOXABO-RTBURBONSA-N 457.766 4.957 0 1 JJAF CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1 27107774 NTPLIHVIDFWRGV-UHFFFAOYSA-N 486.542 4.616 0 1 JJAF CCOc1cc(CC(=O)N[C@H](CC2CC2)c2ccccc2N2CCCCC2)ccc1C(=O)O 27560423 VKXHKEMGXCBUIC-HSZRJFAPSA-N 450.579 4.974 0 1 JJAF COc1ccc(C(=O)N2CCC(CN3CCOC(c4ccccc4)(c4ccccc4)C3)CC2)cc1 45322319 AGBXVUVXNSCLPY-UHFFFAOYSA-N 470.613 4.823 0 1 JJAF O=C(O)c1cc(=O)c2cccc(C(=O)NCc3ccc(OCc4ccc5ccccc5n4)cc3)c2o1 58541320 ZMZXNYUFWIFRSV-UHFFFAOYSA-N 480.476 4.548 0 1 JJAF O=C(NC1CCN([C@H](c2cnccn2)c2ccc(F)cc2F)CC1)c1ccc(C(F)(F)F)cc1 72103508 BYLCCVYIRBOEGV-QFIPXVFZSA-N 476.449 4.757 0 1 JJAF COc1cccc(CCNc2nc(NCc3cccc(OC)c3)nc3cc(OC)c(OC)cc23)c1 82128130 JESHJPWVSNPCMS-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@H](c1ccccc1)CN2 82209088 NAGUAOVBSQIGGT-FQEVSTJZSA-N 483.355 4.585 0 1 JJAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)c3ccc(OC)cc3)cc2C1 84653542 JWPRJDRKRYOKKX-QFIPXVFZSA-N 471.962 4.902 0 1 JJAF COc1cc(/C=C2\CCCN3C2=NOC[C@@]32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1 95579650 VLECNDVZIJTJSV-PJYIVQDXSA-N 474.536 4.829 0 1 JJAF COCc1ccccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2noc(C)n2)cc1 96177077 ZCABCNTZSKYKFR-QFIPXVFZSA-N 457.534 4.962 0 1 JJAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3cc(-c4ccccc4)on3)cc2)c1 100106367 YDXSSVBSGOVWNR-PAJDZKLWSA-N 478.596 4.650 0 1 JJAF CCC(=O)[C@@H]1[C@@H](c2ccc3c(I)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C 100882845 SEXMPSRXTAKRNW-QTQZEZTPSA-N 463.359 4.998 0 1 JJAF CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2nc(-c3ccccc3)c[nH]2)CC1 117943460 NBHIUHBQRKSJFW-DEOSSOPVSA-N 473.621 4.804 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21 146224506 QBDNZJPBHCOONA-BFLUCZKCSA-N 487.475 4.661 0 1 JJAF CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2CCCN1CCCC1=O 169353529 FQAHMBOTCHQDPJ-UHFFFAOYSA-N 459.468 4.911 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695458 BGFJDCRXWCCDIW-RPWUZVMVSA-N 477.582 4.939 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3F)cc2)c(CC(C)C)nn1C 199941712 MLQKDZOPUTYQGI-UHFFFAOYSA-N 458.603 4.596 0 1 JJAF Cc1ccc(-c2noc(CO[C@H]3CC(F)(F)C3(F)F)n2)cc1NC(=O)c1cnc2ccccn12 206447458 AJALWDBRAVSTFX-INIZCTEOSA-N 475.402 4.505 0 1 JJAF COc1cc(Cl)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225070977 CJQYNMRAQLZXAO-UHFFFAOYSA-N 461.330 4.808 0 1 JJAF C=CC(=O)Nc1cccc(Nc2nc(N[C@H]3CC[C@H](N(C)C)CC3)nc3c2ncn3C(C)C)c1 254044284 DGEBYERMQBTMHV-IRJFHVNHSA-N 462.602 4.560 0 1 JJAF CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC(=O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 255237394 MTVYZEDBHRQICX-YZXIXWLISA-N 484.677 4.795 0 1 JJAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1 261115198 IQNJCFSRWWUBAK-XYWHTSSQSA-N 488.625 4.661 0 1 JJAF O=C(O)c1ccccc1/C=C\c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586879222 JTXUCFQDGRWZKW-XGICHPGQSA-N 453.907 4.886 0 1 JJAF Brc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1Br 586966911 KYTSKQHRXHWMNA-UHFFFAOYSA-N 467.146 4.825 0 1 JJAF O=C(O)[C@@H]1[C@H](c2nc3cnc(Cl)[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012807 ZSZSGVRQIUOEDG-RKQGAVKDSA-N 497.380 4.588 0 1 JJAF O=C(CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024275 SHJVBXLQISZGRZ-UHFFFAOYSA-N 450.471 4.660 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(OC(C)C)c(Br)cc4[nH]3)cc12 587039681 ZZOKCSUSXKJGLM-LLVKDONJSA-N 476.400 4.860 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587150649 NBFSWXNQYVOJTL-ZDUSSCGKSA-N 459.474 4.791 0 1 JJAF CC(=O)N1CCN(c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2Cl)CC1 587549321 ZLGJHAKMUNYCCH-SQHAQQRYSA-N 492.959 4.591 0 1 JJAF C[C@@]1(c2cccc(OCc3cc(C(=O)O)no3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586671 LGEDGDMCGRTFBK-GJZUVCINSA-N 473.437 4.534 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnc(C)cn3)c(=O)c3ccccc23)c(O)c1 587661801 VIDZAJQQEAAZNK-UHFFFAOYSA-N 485.588 4.963 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3ncnc4[nH]cnc34)c(=O)c3ccccc23)c(O)c1 587663442 FLELFISMEZXALW-UHFFFAOYSA-N 483.576 4.831 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn([C@]3(C)CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 587665721 NBGAAFMEISJFDW-HHHXNRCGSA-N 497.661 4.709 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2c(Cl)ccc(F)c2Cl)N1 587718874 JYTJPPIFQVLHOV-BWKAKNAASA-N 451.094 4.897 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(I)cc2F)N1 587736738 BRMQZDQXMFPLOC-VPTHRUTESA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(=O)O)cc2)(c2cccc(O)c2)N1 587834674 SSPWOWOUDNTKHN-JCQPUDPBSA-N 456.311 4.818 0 1 JJAF Cc1ccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)cn1 653850177 OTODXIVZMMQVCF-UHFFFAOYSA-N 483.977 4.942 0 1 JJAF CC(C)(C)OC(=O)[C@H](CCc1ccc(F)cc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 653889583 OTBRQSKACWPRIO-SANMLTNESA-N 492.591 4.972 0 1 JJAF Cc1cccc([C@@]2(c3cccc(C)c3C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962667520 OICLZSUZYSZTLG-FQLXRVMXSA-N 451.570 4.946 0 1 JJAF CCCC(=O)Oc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc13 962729030 GHQMGTOLSXIAAC-NLFFAJNJSA-N 482.458 4.852 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CCC2OCCCO2)(c2ccccc2)N1 963188396 WJVSPKFZCHMISU-VGSWGCGISA-N 469.887 4.745 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@]2(c1c(N)sc2c1CCCC2)c1c(C)nn(C)c1C 963257084 GWDWZZZXZXZWOW-XMMPIXPASA-N 457.043 4.659 0 1 JJAF COC(=O)C[C@@H]1CC2=C(CCC[C@@]23NCCc2c3[nH]c3ccc(OCc4ccccc4)cc23)O1 963833900 YSLIOVZLDHFLAC-WTYVLRPYSA-N 458.558 4.878 0 1 JJAF COc1cc(OC)c(-c2coc3c4c(cc(OC(C)=O)c3c2=O)OC(C)(C)C=C4)cc1OC 2356284299 VSFPXQLLVLIECK-UHFFFAOYSA-N 452.459 4.595 0 1 JJAF CCC=C1CC=CC=C[C@H](OC)[C@H](O)[C@H](O)[C@H](C)C=C[C@@H](OC)[C@H](C)C=CC=C(C)C=CC(=O)O1 2356341640 TYMQOFFSTPJBAU-BRXBRLEZSA-N 486.649 4.979 0 1 JJAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356626234 PNTPDGTTXNRVPQ-SQKDYDQVSA-N 480.645 4.862 0 1 JJAF COc1cc([C@H]2Oc3cc4c(cc3[C@H]2COC(C)=O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 2356628582 YFZIPGJYFZJRBT-LYZGTLIUSA-N 492.524 4.670 0 1 JJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356777719 CASUEGMMSOOFES-FPCRBKIHSA-N 453.652 4.620 0 1 JJAF O=C(c1cccs1)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1 61923029 RILDURXAWLMKTN-YPAWHYETSA-N 482.968 4.989 0 3 JJAF COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)N[C@@H](CO)Cc1ccccc1 775727 KCDPSHHGJPXBKF-QGZVFWFLSA-N 487.394 4.744 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043723 LCNOBBOTJNOUNZ-NOZRDPDXSA-N 462.619 4.549 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)ccc1O 4146905 VJTDXLDFXVLRFL-HMJGNGCJSA-N 471.550 4.586 0 1 JJAF COc1ccc(-c2nc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c(C)o2)cc1OC 8605990 HJZRYGWEFJIXMS-UHFFFAOYSA-N 470.529 4.739 0 1 JJAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N12 15954574 DEXXVXMDJJHUOX-SQHAQQRYSA-N 453.517 4.501 0 1 JJAF biogenic Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N3CC2 27214246 CUTKMZSAEQAYIG-QHCPKHFHSA-N 464.352 4.798 0 1 JJAF CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29127507 JNTWHFOMVSHHKK-UHFFFAOYSA-N 468.652 4.534 0 1 JJAF Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@H](C)N(C)[C@H](C)C4)cc23)ccc1-n1ccnc1 34356803 GDPUKPSOVRKLCI-HDICACEKSA-N 461.541 4.847 0 1 JJAF CCOCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1 38255883 ZZXGXSQNHCGLNP-FULLSBAXSA-N 473.702 4.800 0 1 JJAF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 45259875 AKLNTCAMXUXWIN-WWEWDKITSA-N 452.407 4.808 0 1 JJAF COc1cc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82184819 SKKGYBMRCQEINX-SFHVURJKSA-N 465.941 4.652 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccc(Cl)cc4Cl)ncnc3n2CCNC(C)=O)cc1 82222778 BJBMYWHDENKANM-UHFFFAOYSA-N 499.402 4.599 0 1 JJAF COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)cc1OC 84586523 GGAQTSDQMPFHNX-UHFFFAOYSA-N 493.994 4.626 0 1 JJAF COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1 95592835 OVLBSDJCLWRETA-IZZNHLLZSA-N 477.568 4.705 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95699657 VXJHNJFFJGWPLE-OUDXUNEISA-N 481.612 4.530 0 1 JJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)[C@@](C)(O)[C@H](OCCO)C3)CCC[C@@]21C 96929544 URJNRWGCUGKVDK-YKBWXIKJSA-N 478.714 4.916 0 1 JJAF CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1 98208412 RXMHSSANSKRGOG-UHFFFAOYSA-N 477.673 4.807 0 1 JJAF in-vitro C[C@H]1CN(C(=O)[C@H]2CN(c3cccnc3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 100103192 JYOPFNFGXYLUHA-OJLMCXTGSA-N 491.582 4.582 0 1 JJAF O=C(CCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 100623843 QLANVXRGSAHMKB-SEYFBUIRSA-N 477.004 4.633 0 1 JJAF O=C(CCCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCO 103252282 ULDCQSAYNVSDJF-UHFFFAOYSA-N 458.493 4.937 0 1 JJAF O=C(C[C@H]1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NS(=O)(=O)c1cccs1 169361682 VQZQDXOWAXSZKI-QFIPXVFZSA-N 494.642 4.678 0 1 JJAF COc1ccc(/C=c2/c(=O)n(-c3nc4ccccc4s3)[nH]/c2=C\Sc2ccc(Cl)cc2)cc1 169688540 IVDGNZBDMVXNJN-ZDSRVCFVSA-N 492.025 4.796 0 1 JJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(C(F)(F)F)cc2)c1 169707322 RKRPDLKLJWDBMA-KRWDZBQOSA-N 456.468 4.585 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1-c1c[nH]c2cc(S(=O)(=O)Nc3ncns3)ccc12 205546018 BDYASZPNXBPNKB-UHFFFAOYSA-N 470.967 4.541 0 1 JJAF Cc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2ccc(Cl)cc2-n2nccn2)no1 218180860 IQCZVXGNNIRPOI-KRWDZBQOSA-N 455.305 4.520 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@@H]2C(=O)C[C@@H](c3ccoc3)[C@]12C 255287475 ZOJHGLSXOIHSKS-JBABXOGUSA-N 470.606 4.693 0 1 JJAF CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3Oc3ccccc3)ccc2O1 299830566 WYVZGAPIWQJOPG-UHFFFAOYSA-N 481.570 4.858 0 1 JJAF COc1cc(-c2nnc3n2N[C@H](c2cccs2)[C@H](C(=O)c2ccccc2)S3)cc(OC)c1OC 473170750 RFGUAXMONWJYST-DENIHFKCSA-N 494.598 4.674 0 1 JJAF COc1ccc(-c2nc3cc(Cl)ncc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947758 DTDXRGFSTTVTDM-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF O=C(O)c1cc(Br)cc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12 586965034 DLKLOOACBUUYFB-UHFFFAOYSA-N 484.379 4.833 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(Br)nccc4[nH]3)cc2)c1C(F)(F)F 587115111 NYMKMJXNKZCFTL-UHFFFAOYSA-N 480.244 4.769 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(C)(C)C)cc5[nH]4)nc3n2)cn1 587130391 LJVJFNDWBUFOLH-UHFFFAOYSA-N 464.524 4.904 0 1 JJAF O=C1CC=C(c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)NN1Cc1ccc(F)cc1 587164176 RQGNLPLDMVJCPE-UHFFFAOYSA-N 469.236 4.761 0 1 JJAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323797 MRDMVKGEXJWCBI-RDPSFJRHSA-N 482.305 4.833 0 1 JJAF Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658338 LYMDECSMHQURAW-ZDUSSCGKSA-N 458.415 4.703 0 1 JJAF Cc1ccc([C@@]2(C(C)(C)N3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587769609 YLLUFUFXJSZADB-MZNJEOGPSA-N 461.419 4.785 0 1 JJAF CCOC(=O)[C@H](CC)[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807238 KIXYLWXBNSGGGY-IGMHASDESA-N 464.375 4.964 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nc2nc(-c3ccc(Cl)cc3)cc(C)n2n1 587870491 AMGJJPSITSGEOE-UHFFFAOYSA-N 476.899 4.843 0 1 JJAF COc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962719367 YTZXDTCGADSLKW-ALWXHMJKSA-N 455.595 4.942 0 1 JJAF COc1ccc2c(c1Br)CCC[C@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730030 LJNGFSOGUFBKRD-OXQOHEQNSA-N 454.286 4.683 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@@](c2ccc(F)cc2)(c2cccc(CN3CCOCC3)c2)N1)C(F)(F)F 962763436 KJGDPPYSFRRTSL-XNMGPUDCSA-N 498.520 4.596 0 1 JJAF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(Cl)cc1O 963442507 DSULZKSYLFNPOL-GBXCKJPGSA-N 476.916 4.777 0 1 JJAF Cc1c(O)ccc2c1[C@H](c1ccc(Br)cc1OCc1ccccc1)N[C@H](C(=O)O)C2 963491365 MUKPOXTWTZEZLT-CVDCTZTESA-N 468.347 4.730 0 1 JJAF COc1ccc([C@]2(CCO)CC(c3cccnc3)=NN2C(=O)Nc2ccc(Br)cc2)cc1 1772581685 FKUVJZGPXYCCEB-DEOSSOPVSA-N 495.377 4.773 0 1 JJAF COc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)ccn1 1772603452 WNNTXSLBSCNVQL-LBZQVFOQSA-N 480.584 4.929 0 1 JJAF O=C(Cc1ccccc1)Nc1ccc(CC2=CC(=O)OC2=C(Br)Br)cc1 1857748629 DJGPXGCAJZLLEQ-UHFFFAOYSA-N 477.152 4.852 0 1 JJAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1CCCN(C(=O)/C=C/Cl)C1 1857764804 FMGBEKGXYQMEFL-HHNLSAEISA-N 474.952 4.784 0 1 JJAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 786145 LMUXTSQRQGWLFY-GPUOULLFSA-N 493.673 4.787 0 1 JJAF O=C(NCCCN1CCCC1=O)c1c(-c2ccc(F)cc2)noc1-c1c(F)cccc1Cl 2484664 YXIUHDRFLJFNGW-UHFFFAOYSA-N 459.880 4.683 0 1 JJAF COc1ccc([C@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1OC 13446456 HZSSKRJMKPSXDC-FQEVSTJZSA-N 451.394 4.849 0 1 JJAF CCn1nnc2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21 13528811 FZLKPHLTQNXTDH-UHFFFAOYSA-N 494.559 4.541 0 1 JJAF C[C@H](C[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O 13730439 TUTKIOIDWNRCDP-MOPGFXCFSA-N 467.031 4.934 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO 13766314 UNNNJTUYDIXYMX-OZXSUGGESA-N 456.604 4.859 0 1 JJAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 14969511 ADVBFHLRMYDWJH-UHFFFAOYSA-N 484.478 4.620 0 1 JJAF COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@H]2O 19365469 FSRMMAHULNGWDT-BHBYDHKZSA-N 486.656 4.715 0 1 JJAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccn3)C3CCN(Cc4ccccc4)CC3)cc21 28244836 PSCKKNDEBHYXLM-ACCUITESSA-N 480.612 4.702 0 1 JJAF CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1cc(-c2cccnc2)c(OC)cc1C 28361119 YAKBKLNNKOEMPN-UHFFFAOYSA-N 489.620 4.969 0 1 JJAF CC(C)C(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28977979 LMLRUHBFJOLLQI-MRXNPFEDSA-N 487.449 4.622 0 1 JJAF c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)cc1 34608351 JHNSTBKMCKEIOG-DEOSSOPVSA-N 499.615 4.594 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@@H]3CC34CCCCC4)C(=O)[C@@H]2C1 72176116 CUSFZHWWFPQQNA-XZOQPEGZSA-N 458.562 4.557 0 1 JJAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N2 82205772 KRXNCNQJELIFNG-WOJBJXKFSA-N 471.388 4.886 0 1 JJAF 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461.316 4.910 0 1 JJAF COc1c(Cc2cccc(C)c2C)cc(=O)n2c1SC[C@H]2C(=O)Nc1cc(C)cc(F)c1 1857569694 KVTFNFVGXFENKP-NRFANRHFSA-N 452.551 4.798 0 1 JJAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CCC(O)CC4)cc23)CC1 1857601376 KQOJNRJDNGMXQW-UHFFFAOYSA-N 458.606 4.861 0 1 JJAF COc1nc2ccc(Br)cc2cc1[C@@H](c1ccco1)[C@@](O)(CCN(C)C)c1ccccn1 1857645145 CDXKDMIMPOKKSN-UKILVPOCSA-N 496.405 4.965 0 1 JJAF CCCC[C@H](O)[C@H](O)C=CC(CCc1ccccc1)=C(CCCCCCCC(=O)O)C[C@H](O)CO 2356366100 AEGUUWFVYSPNRA-HZFUHODCSA-N 490.681 4.943 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@](C)([C@]12O)[C@@]3(C)[C@]12C[C@@H]4CC[C@H]1C[C@@H](Cc1ccccc1O)C2 2356869508 XNAIHISNJLJPGB-RNIPEGPFSA-N 450.619 4.758 0 1 JJAF CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@H](C)Cn2cc(CCc3ccccc3)nn2)on1 199229450 PYCLBOLECFBQEJ-HXUWFJFHSA-N 470.577 4.601 0 3 JJAF C/C=C\CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC 13780891 LJAJVLFIUBQRPL-LVGQNUMMSA-N 472.626 4.669 0 1 JJAF CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1 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CC[C@@](c1ccc(C(F)(F)F)cc1)([C@H](O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21 208052239 OFLUGYVSJQMIHS-UYAOXDASSA-N 491.482 4.596 0 1 JJAF Oc1ccc([C@H]2Oc3cc(O)cc4c3[C@H]2c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@@H]4O)cc1 238763122 LHUHHURKGTUZHU-NHMNHLDDSA-N 470.477 4.659 0 1 JJAF c1ccc(CN[C@@]23[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@@H]([C@H]64)[C@@H]2[C@@H]7[C@@]5(NCc2ccccc2)N3Cc2ccccc2)cc1 254194335 XJBLVGYTMDTSJO-LKRRKDTMSA-N 459.637 4.862 0 1 JJAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)N(C(=O)c3ccco3)C2)c1 299886049 WMHOCSIJTJUENR-WUDFOMDRSA-N 480.605 4.515 0 1 JJAF COC(=O)c1cc(I)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)[nH]1 586988165 FPRNBXHSIISJMV-UHFFFAOYSA-N 496.260 4.538 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)nc12 587239097 HTPHASKPFGDILO-PYDTXJQDSA-N 465.392 4.584 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4CC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587444871 RJXJYZBGTRUAME-KMRXNPHXSA-N 461.558 4.912 0 1 JJAF 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COc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 4211701 IRGSSMOMSPFLRJ-UPVQGACJSA-N 450.922 4.765 0 1 JJAF COc1cccc2c1-c1ccc(NS(C)(=O)=O)c(Br)c1[C@@H](c1ccccc1)O2 26186940 AWPVKERKWQLOEG-OAQYLSRUSA-N 460.349 4.978 0 1 JJAF O[C@@H](COc1ccccc1)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 29566704 ZSZLOKAHSXSGDA-XMMPIXPASA-N 474.580 4.540 0 1 JJAF O=c1[nH]c2ccc(-c3nc4cc(-c5nc6cc(-c7ccccc7)ccc6[nH]5)ccc4[nH]3)cc2[nH]c1=O 53092884 YZRGZZWACFOJOV-UHFFFAOYSA-N 470.492 4.970 0 1 JJAF COCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 73389299 VDWODMZVUHYEHU-UHFFFAOYSA-N 485.650 4.567 0 1 JJAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N3CCC(C)CC3)n2)cc1 82065909 IOJYTMHVXMMJGN-UHFFFAOYSA-N 465.554 4.538 0 1 JJAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N(C)Cc3ccccc3)n2)cc1 82066316 VAFOPGHYKSXBIU-UHFFFAOYSA-N 487.560 4.938 0 1 JJAF O=C(OCCc1ccccn1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081636 NUXHZYVDZFYOMR-QFIPXVFZSA-N 455.514 4.528 0 1 JJAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143238 XNBBKVQVEIXEND-FXAWDEMLSA-N 470.614 4.570 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2cccs2)C1 95580811 PKZXBPKUHXMPQO-IBGZPJMESA-N 480.567 4.712 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccccc1 95678494 BOHOTNADZNISIN-QFWOEDSFSA-N 472.629 4.844 0 1 JJAF CC(C)(C)OC(=O)NCCC(=O)Nc1cccc([C@@H](c2c(O)c3ccccc3oc2=O)C2CC2)c1 100364557 DCDOBUCYDJKITL-QFIPXVFZSA-N 478.545 4.894 0 1 JJAF CCN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 101190426 OCRKFUIPATUNNJ-TYKWCNGQSA-N 478.621 4.759 0 1 JJAF COc1ccc(OC)c([C@H]2/C(=C(\O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(C)=Nc3nnnn32)c1 104060502 DNGPVTLFJMVZTI-AKHVKVCSSA-N 455.559 4.633 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccnc2[nH]ccc12 114097286 IZNDVFRSBNMESI-GOSISDBHSA-N 485.028 4.788 0 1 JJAF O=C(c1ccc(Oc2ncccc2C(=O)NCCc2ccccc2)cc1)c1nc2ccccc2[nH]1 140052284 VKVJFTRXIKKWHJ-UHFFFAOYSA-N 462.509 4.954 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)[C@@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 145136795 KQUKOBIYBROAEB-JPFMNBDBSA-N 481.681 4.952 0 1 JJAF Cc1cccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)c1 169341141 WUCWQLIXNQKEBF-UHFFFAOYSA-N 450.545 4.567 0 1 JJAF Cc1ccc2ncc(C(=O)Nc3cc(-c4noc(CO[C@H]5CC(F)(F)C5(F)F)n4)ccc3C)n2c1 217873058 FGTZOIOQFMYZPJ-KRWDZBQOSA-N 489.429 4.813 0 1 JJAF C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1 255218079 HNOSJVWYGXOFRP-XXQHDOCZSA-N 490.725 4.795 0 1 JJAF CC(C)COc1cc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2cc1Br 586927817 XTQYNORZCVWZQM-UHFFFAOYSA-N 479.396 4.579 0 1 JJAF CCOC(=O)[C@@H]1c2nc3ccc(O)c4c3c(c2CCN1C(=O)OC(C)(C)C)-c1ccccc1C4=O 586988346 PPNOLWQWZGSCQK-QHCPKHFHSA-N 474.513 4.549 0 1 JJAF Ic1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1 587029273 LCGYFNIWOJYLMQ-UHFFFAOYSA-N 457.300 4.689 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Cl)nc(Cl)c4[nH]3)ccc2s1 587035677 YBBAVYULJPIQSM-UHFFFAOYSA-N 479.345 4.811 0 1 JJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 587155332 WZWPQZZCDFFJSP-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF O=C1C[C@@H](c2cc(I)nc3c2OCCC3)Oc2c1ccc1c2CCCC1 587508646 WSYRHDVWEPAIKF-SFHVURJKSA-N 461.299 4.597 0 1 JJAF CCOC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715913 YHZWSBQYKCBLRX-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](COC(=O)c2ccccc2N)(c2ccccc2)N1 587747559 MFCVKPJMVDBYTC-OWJWWREXSA-N 469.354 4.805 0 1 JJAF COC(=O)Cc1ccccc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587783287 MICUTIDQJPIACF-UHFFFAOYSA-N 489.475 4.765 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 587798300 UIMLDSYPUQACLQ-QMHKHESXSA-N 499.428 4.764 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587850476 QIUXLQHKVASCJY-HJPURHCSSA-N 474.395 4.840 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(N1CCOCC1)=CSc1ccccc12 587857223 PXNFPJLYJDQRBK-RCDICMHDSA-N 461.400 4.645 0 1 JJAF CC(=O)Oc1ccc([C@@]2(c3cc(Cl)cc(Cl)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963521974 DMRHKOBROHKOPC-OFVILXPXSA-N 486.351 4.824 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1c(C)c(C)n(C)c1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809877 ZALCCCSRVZQVRD-AREMUKBSSA-N 485.584 4.806 0 1 JJAF COc1ccc(-c2c(Nc3ccc(OCCN4CCN(C)CC4)cc3)c3ccccc3oc2=O)cc1 1772607528 RNGKILQDFBYXEX-UHFFFAOYSA-N 485.584 4.838 0 1 JJAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(C(F)(F)F)c3)nn21 1772616295 LQCDFSKEXZSBSK-QGZVFWFLSA-N 489.885 4.851 0 1 JJAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1F)c1cc(F)ccc1-c1ncccn1 1772628841 LBSWXGJCSHWSJG-ROUUACIJSA-N 463.410 4.599 0 1 JJAF COc1cc(-c2cccc(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3cccnn3)ccc21 1772651478 RPYIEYPJNMHHQZ-UHFFFAOYSA-N 498.564 4.566 0 1 JJAF CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCC2 1857547801 LPXZESVKBXLGGO-UHFFFAOYSA-N 453.590 4.782 0 1 JJAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@H](C)NC2 1857609874 URHHMTVFLPPDJG-LBPRGKRZSA-N 498.596 4.642 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccc(Cl)cc12 1857645655 BPBZQAFSUVXFJI-UHFFFAOYSA-N 450.926 4.657 0 1 JJAF Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@@H]1CCC(=O)C1)c1cccs1 1857650481 RTVRJLHEAFSISM-VZWAGXQNSA-N 483.682 4.556 0 1 JJAF C[C@@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 1911583167 CTYFRFNCCUAYJO-LLVKDONJSA-N 469.822 4.832 0 1 JJAF Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@H]43)cc2)cc1 33880700 HUHRVJNGMGWGMI-IXCJQBJRSA-N 483.612 4.793 0 3 JJAF CCCCN(CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 103868507 OEFUPGKBEZGPPY-SVBPBHIXSA-N 474.649 4.717 0 3 JJAF C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)NCc3ccc4c(c3)OCO4)c1)c1cc(Cl)ccc1O2 4078820 GZSJNZUVROHIMP-FNZWTVRRSA-N 491.931 4.768 0 1 JJAF CC(C)[S@](=O)Cc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 13530121 QLWMWMWLNAJWQS-UMSFTDKQSA-N 472.610 4.649 0 1 JJAF CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 14959610 GZYLKYFEFKEDRG-UHFFFAOYSA-N 454.983 4.884 0 1 JJAF Cc1cc(N2CCC(C(=O)Nc3nccs3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 20279937 FFNPDGHNVBNQRJ-UHFFFAOYSA-N 466.998 4.978 0 1 JJAF COc1c(Cl)ccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 26471774 LMKRDXQQPXNZSD-NREPNLDQSA-N 488.072 4.889 0 1 JJAF O=C(O)c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 26747517 GRRMWBDVTRJFNS-UHFFFAOYSA-N 495.000 4.818 0 1 JJAF COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1)C(C)=O 29396930 HBGPRTBJHAWGRL-AREMUKBSSA-N 483.612 4.885 0 1 JJAF Cc1ccc([C@@H]2SCC(=O)N2c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 40918380 QYQYZWGOCSTJLH-FQEVSTJZSA-N 491.627 4.742 0 1 JJAF C[C@@H](CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 40939556 RTLBWSTYHWYGOI-HNAYVOBHSA-N 453.533 4.582 0 1 JJAF in-vitro CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 43014654 ALBJJCQBALDOKO-FYYLOGMGSA-N 463.361 4.590 0 1 JJAF O=C(Nc1cccc(Cl)c1)N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1 45229300 SFDMJWMFCDTRNG-DEOSSOPVSA-N 471.045 4.991 0 1 JJAF C[C@H]1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(Nc2ccccc2)n1 45302811 SFDDTLNLIWESMC-QFIPXVFZSA-N 472.637 4.869 0 1 JJAF CN1C[C@@H](COc2ccc(C(=O)Nc3ccc(F)c(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21 72113694 INJUIJYGLDYSDZ-SFHVURJKSA-N 484.911 4.635 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccccc1F 82159604 IVUNZQJKTZAPAR-UHFFFAOYSA-N 460.509 4.777 0 1 JJAF O=C(NC1CCCCC1)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181913 OULJIOVABHNMMO-DEOSSOPVSA-N 467.654 4.878 0 1 JJAF COc1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCCN2CCCC2=O)cc1 82189547 ZUZQQMBDKUCIPB-UHFFFAOYSA-N 462.598 4.649 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(F)cc3)n2)cc1OC 82216404 XUTYGVFIEGQNPM-UHFFFAOYSA-N 492.595 4.851 0 1 JJAF CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(=O)N4CC(=O)O)c2)c(C)c1 84618839 WEOCIHOACUCUTH-UHFFFAOYSA-N 489.568 4.938 0 1 JJAF COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCCN2CCCCC2)o1 84633952 LWZACJZVDHZBCL-UHFFFAOYSA-N 467.545 4.815 0 1 JJAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)no1 103248949 PNGFEWXVIVQHLC-UHFFFAOYSA-N 473.860 4.637 0 1 JJAF CC1(C)C[C@H](O)[C@]23[C@@H](O)O[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 115104668 HUTBSECGWQRLCI-XLWBQXDNSA-N 490.725 4.642 0 1 JJAF Cc1cc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)ccc1Br 167441513 XSSBVRAISXSMMT-UHFFFAOYSA-N 452.352 4.563 0 1 JJAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696140 OTFZAARQPOJRMX-DHIUTWEWSA-N 462.571 4.763 0 1 JJAF O=C(N[C@H]1CCCNC1)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F 205332391 GUMJWHJDIQZKDL-QFIPXVFZSA-N 497.549 4.900 0 1 JJAF C[C@H](NC(=O)c1c(N)ncc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 219856969 YWWLWDAESJEEKP-HNNXBMFYSA-N 469.932 4.661 0 1 JJAF COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(\C)CCCc1ccoc1)C(=O)OC 238779144 JKWBGEZEBFVNFX-UTTOBBHWSA-N 478.626 4.910 0 1 JJAF N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3ncc(Br)c3n2)CC1 254091733 CYNLHOIMJSFAKV-XYPYZODXSA-N 453.747 4.710 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)[C@@H](C)c3ccc(C)cc3)[nH]c2c1 586894253 ZDNMJJWHJYMHOD-QMHKHESXSA-N 451.548 4.518 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(Br)nccc4[nH]3)cc2)c1C 586947084 KCLFYUJZCKKOSD-UHFFFAOYSA-N 457.353 4.805 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)c(F)cc2[nH]1)c1ccc2c(c1)OCCO2 586949981 KPNXEODZJHQVKV-UHFFFAOYSA-N 459.886 4.594 0 1 JJAF O=C1C[C@@H](Cc2nc3cccc(I)c3[nH]2)c2c(Br)cccc2O1 587002484 GWJPRGHXIGHGBY-SECBINFHSA-N 483.103 4.565 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3c(OC)c(Cl)cc(Cl)c3OC)[nH]c2c1 587044665 MDBVLKCFPZWDMJ-UHFFFAOYSA-N 458.367 4.584 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cnc(Cl)[nH]c-2n1 587142315 ULCCRTYZFOMIAV-NHYWBVRUSA-N 468.316 4.880 0 1 JJAF C[C@H](Oc1ccc(F)cc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587169439 WDFVJXDVYHWGEL-AWEZNQCLSA-N 498.497 4.765 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1nc4ccccc4n1Cc1ccon1)[C@@H](C2)C3=O 587430373 HICPMUNTBSYOPK-KMRXNPHXSA-N 463.493 4.772 0 1 JJAF COC(=O)c1ccc(OCCOc2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1 587441774 MFWIUSYFPHUNAZ-QDPGVEIFSA-N 474.509 4.602 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccc(Br)cc1)([C@H](C)N1C(=O)CCC1=O)CC2=O 587457104 FEJJSHYVOJTVSX-BSEYFRJRSA-N 486.362 4.505 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Nc3c(F)cccc3F)c(=O)c3ccccc23)c(O)c1 587667800 SOUSQSOKDQKMBQ-UHFFFAOYSA-N 464.472 4.974 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587701568 NYYKHJKUSDEYME-GTJPDFRWSA-N 468.750 4.542 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 587706160 ONYYTJRJRHPDDL-BIBXISHDSA-N 488.275 4.659 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)c(O)c2)N1 587739788 VWGOGOMPRVHSQG-BCTVWOGZSA-N 462.100 4.522 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(N3C(=O)c4ccccc4C3=O)CC2)N1 587761601 QFTMQTLBKUFTPS-IZCNLJRESA-N 457.343 4.557 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3nc(Cl)nc(N4CCOCC4)c3s2)N1 587858441 QPLQZKJYWZFQRD-BTDLBPIBSA-N 497.821 4.707 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 587873470 ZVWJALSKBXWVIA-HXUWFJFHSA-N 451.498 4.777 0 1 JJAF O=C(C[C@H](c1ccc(F)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1 653688031 XJCPGDLFJOSRQH-JOCHJYFZSA-N 482.515 4.866 0 1 JJAF COc1ccc(C=O)cc1COc1ccccc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962644566 RKIKAVOIJNOPCQ-POURPWNDSA-N 496.563 4.823 0 1 JJAF COC(=O)c1ccccc1[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962723245 YTABHQPTOZKPTN-URXFXBBRSA-N 473.422 4.522 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccn(CC3CC3)n2)N1C(=O)c1ccc(Cl)cc1 963029257 UJRQBJSLLYLVGJ-ISKFKSNPSA-N 474.948 4.669 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2c(Br)ccc3c2OCO3)N1 963169129 HBXRVAUQTKCINC-WFASDCNBSA-N 478.648 4.538 0 1 JJAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3Cc3ccccc3)[C@@H]2c2ccc(F)cc2)c1 1857561934 COBRGLWFSFEWKM-DQEYMECFSA-N 468.532 4.570 0 1 JJAF COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccc(Br)cc3)CC2)cc1O 1857628310 BAGISEQSFJAWPA-WEVVVXLNSA-N 460.368 4.632 0 1 JJAF CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CCNC5=O)cc4F)cs3)CC2)nc1 1857755056 QZTUHZOTLQQYHH-RGVLZGJSSA-N 493.608 4.501 0 1 JJAF C/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CO 1857764572 LJSMEPMKRGALRR-XWOURVPGSA-N 480.598 4.750 0 1 JJAF C[C@@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2356302847 GIJFPBPDCUCSPY-CQSZACIVSA-N 463.431 4.515 0 1 JJAF COc1cc([C@H]2Oc3cc4c(c(OC)c3[C@H]2COC(C)=O)-c2ccc(O)cc2CC4)ccc1O 2356454542 PALDVEYPUKZHNQ-FQRUVTKNSA-N 462.498 4.661 0 1 JJAF COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCC(C)(C)CO 773670 YQEIEXOOJROGEH-UHFFFAOYSA-N 477.330 4.667 0 1 JJAF CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc(O)ccc3[C@@H]12 13649402 MUMXCGGTCNASPX-DSEMNROXSA-N 468.375 4.943 0 1 JJAF CCN(CC)CCOc1ccc(NC(=O)COc2ccccc2C(=O)c2ccc(OC)cc2)cc1 13741290 SBEAODWFNJHFMO-UHFFFAOYSA-N 476.573 4.664 0 1 JJAF CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1cccnc1)S(=O)(=O)c1ccccc1 26645787 HSCOVCSSXNUUHY-AREMUKBSSA-N 463.647 4.756 0 1 JJAF O=c1ccc(-n2ccc3ccccc32)nn1CCCCCN1CCN(c2ccccc2Cl)CC1 40977429 UMWIFRJPHFCJQA-UHFFFAOYSA-N 476.024 4.833 0 1 JJAF Nc1ncc(-c2cccc(CCN3CCOCC3)c2)cc1-c1nc2cc(Br)ccc2[nH]1 45334427 XDXSYZMTHFHBTG-UHFFFAOYSA-N 478.394 4.511 0 1 JJAF CC(C)Oc1ccc2c(c1)c([C@@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br 72177398 LZMHJJJOUOABIX-MRXNPFEDSA-N 477.424 4.847 0 1 JJAF CC[C@@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1F 82152235 RRKCSVKMIOIIHD-QGZVFWFLSA-N 466.557 4.507 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@H](NCCc1ccc(OC)c(OC)c1)CC1(CCCCC1)O2 82181884 HOMGRKXXLQSLAM-XMMPIXPASA-N 496.648 4.829 0 1 JJAF CCCC[C@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1 82193954 HVXUKCDPIZMTOI-AVRDEDQJSA-N 482.654 4.847 0 1 JJAF CCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1 84586577 QGQBXCSQBOHKPI-IZZDOVSWSA-N 450.970 4.985 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 95688798 UBWMIYXJQVYFAA-XMERXJNXSA-N 499.627 4.571 0 1 JJAF Cc1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)CCc2ccccc2)c1 96941812 ONEQQDKUPNMWIR-AREMUKBSSA-N 476.592 4.512 0 1 JJAF CC(C)CCCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 101013759 ICMGZHSYWRQGOU-WOVHNISZSA-N 454.636 4.923 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327960 RLDZGDHCAJKYAC-WRALFONMSA-N 493.357 4.969 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Br)cc2)no1 169690239 FDGSEFGKZDCADF-PMACEKPBSA-N 479.286 4.648 0 1 JJAF C[C@H](NC(=O)C1(C)CC1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709644 SECRDGKRGYGXOJ-PXNSSMCTSA-N 488.554 4.701 0 1 JJAF CC(C)c1ccc(N2CC(=O)[C@H](C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 169717328 FSVPQLDRWGYWRK-AREMUKBSSA-N 494.588 4.785 0 1 JJAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(Cl)cc2)s1 221672017 GATAMUFLGVCKNZ-MISXGVKJSA-N 480.377 4.786 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Br)cc(F)cc2[nH]1 587181566 VLHRWYAHSHELSU-SSDOTTSWSA-N 463.092 4.904 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2c1 587195354 HYSKLFGQALUFPU-MRXNPFEDSA-N 450.564 4.590 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cccc(I)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238897 HHFXUSDTKWBYBO-FFUDGTDTSA-N 497.377 4.723 0 1 JJAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336174 LZOPTGLWIHARDQ-AHKZPQOWSA-N 463.505 4.663 0 1 JJAF CCOC(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1C(=O)OC(C)(C)C 587574472 BCUJOBXKMIINNW-REWPJTCUSA-N 479.485 4.857 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)NCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587671465 XPVRHGDZWYEBCU-UHFFFAOYSA-N 458.587 4.538 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1 587692199 FVUBOXGOTXBVMN-BIBXISHDSA-N 456.739 4.893 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(I)n[nH]c3c2)N1 587735316 VQMTUEQCYJIMIX-ZKANADHPSA-N 486.126 4.693 0 1 JJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1I 587739323 VFSJAVZGRMGQAW-YPMLDQLKSA-N 490.154 4.999 0 1 JJAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587761039 NINXSQSXGHVDBA-GTAYFMOCSA-N 499.421 4.528 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587791905 JNFSMYAUUBAXJL-WHEQGISXSA-N 452.364 4.808 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2\NC(=O)CS2)(c2cccc(Cl)c2)N1 587854044 BDZNSASXJVXEDG-XOWFZRRFSA-N 467.791 4.724 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 587863146 DAYOBQILXLLEKO-UHFFFAOYSA-N 490.441 4.965 0 1 JJAF Cc1coc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 653679166 BDSPKKWAGNGGAR-UHFFFAOYSA-N 474.604 4.621 0 1 JJAF Cc1cccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)n1 653849293 MMQRLLCEGIOVQB-UHFFFAOYSA-N 483.977 4.942 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccccn2)C3=O)cc1 653850798 DHLYQHPYVBLUGG-UHFFFAOYSA-N 483.977 4.630 0 1 JJAF O=C(NC(=O)c1c[nH]c2cc(Br)ccc12)c1c[nH]c2cc(Br)ccc12 653856248 NQBSXLYLOWVOEF-UHFFFAOYSA-N 461.113 4.744 0 1 JJAF biogenic C[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962638541 LJPLSSXYMJXIMG-XHGXUTKZSA-N 489.563 4.513 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](c1ccccn1)(C1CCC1)N2C(=O)OC(C)(C)C 962713115 SWOCGNCZHDUUGL-SXOMAYOGSA-N 466.553 4.916 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cc(F)cc(Br)c1F 963140321 JVKZDVSKTHQFHE-DJJJIMSYSA-N 489.338 4.694 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C(=O)N(CCC(C)C)c3ccccc31)N(C(=O)c1ccccc1N)CC2 963142944 QJBBROGRNUBONF-SSEXGKCCSA-N 499.611 4.621 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1c[nH]c3ncc(C)cc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795111 BOJSWBBFURIFDT-SANMLTNESA-N 494.551 4.727 0 1 JJAF COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CN5CC(O)C5)cccc4n3)c(C)c12 1772654726 LUFYJWSIZCZXAY-UHFFFAOYSA-N 489.597 4.536 0 1 JJAF CC[C@@H](C)n1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1 1857618044 OPQKEMMZXJPRJP-CQLNOVPUSA-N 462.569 4.907 0 1 JJAF CC(C)[C@@H]1C[C@H](O)[C@H]2[C@]3(C)CC=C4[C@H]([C@@H](O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]45CO)[C@@]3(C)CC[C@]12C 2356818288 DSIFCBFKFVCNNU-XZBYRTFHSA-N 474.726 4.939 0 1 JJAF COc1ccc(OC)c(CC(=O)Nc2ccc3c(c2)c(=O)n(C)n3Cc2cccc(C(F)(F)F)c2)c1 61904563 OIZZDZHNAVKDBJ-UHFFFAOYSA-N 499.489 4.606 0 3 JJAF COc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1 13582633 PHJRPJMEZGTTKC-UHFFFAOYSA-N 454.334 4.976 0 1 JJAF CCCCc1nc(-c2ccc(C(=O)OC)cn2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742394 JNBOEYLRJYDFAM-UHFFFAOYSA-N 493.571 4.970 0 1 JJAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCc3ccccc3)CC(=O)N21 15954041 WCCOIWZRZCXKKL-PDDLMNHVSA-N 493.607 4.884 0 1 JJAF biogenic CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@@H](C)C(=O)NC(N)=O)CC1 26674964 QJPUVHWJHIBPQG-SQNIBIBYSA-N 471.642 4.926 0 1 JJAF COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1 34800131 VAGCDXKHNHUMSZ-UHFFFAOYSA-N 460.937 4.664 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1 45194528 FIOPNKZPMLOHHK-MHZLTWQESA-N 495.627 4.658 0 1 JJAF Cc1ccc(O)cc1Nc1ccnc2ccc(-c3csc(CNCCN4CCOCC4)n3)cc12 45201702 ZWQRWKPEFPQLHA-UHFFFAOYSA-N 475.618 4.538 0 1 JJAF CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1 82156344 MLJGGCXPCLVPBK-UHFFFAOYSA-N 458.030 4.900 0 1 JJAF O=C1N[C@@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1c1ccc(F)cc1 82158308 IZMJLNYWNFMTJU-JIPXPUAJSA-N 453.473 4.935 0 1 JJAF COCCCNc1ncc(-c2nc3ccccc3s2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82166623 MHOMFUBJFHHRLT-UHFFFAOYSA-N 466.563 4.895 0 1 JJAF COc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12 84602941 WAFSQPKMHPWILD-UHFFFAOYSA-N 492.404 4.584 0 1 JJAF CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3cccn3C)cc2F)CC1 88385458 CBBJTAPLBBGMKR-UHFFFAOYSA-N 479.556 4.704 0 1 JJAF COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95874806 YTDDESHVJSQIPW-ZRRKCSAHSA-N 489.591 4.958 0 1 JJAF O=C(O)C[C@H]1CCN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)C1 114710759 HSXPNGSPJHVJRG-AZOUXBGGSA-N 492.664 4.978 0 1 JJAF CCCS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146756722 BQTAFTTUFGQMED-UHFFFAOYSA-N 479.549 4.642 0 1 JJAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc([C@H]3CCCCN3)cc2)ncc1C(F)(F)F 201623281 OUVXLKVLJYMWRT-JOCHJYFZSA-N 483.538 4.867 0 1 JJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)n2nnc3ccccc32)[C@@H]1c1ccccc1 253780821 ORGSBWAQMNVUQS-YDWZHMMXSA-N 498.583 4.874 0 1 JJAF COC(=O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 299830633 XKCBPALVVMXWSU-UHFFFAOYSA-N 495.597 4.946 0 1 JJAF Cc1cc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cc1F 586925560 GSTOBYUVJZPPFX-UHFFFAOYSA-N 473.570 4.851 0 1 JJAF Cc1cc(Cl)cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586950415 VSPOSZUOAXFPEK-UHFFFAOYSA-N 455.923 4.764 0 1 JJAF Cc1c(Br)cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1C 586951231 RIEVHPIFBZYGSI-UHFFFAOYSA-N 477.428 4.874 0 1 JJAF COC(=O)c1c(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)sc2c1CCC2 586994612 YTLWCRREUSZJJJ-UHFFFAOYSA-N 484.533 4.670 0 1 JJAF CC(C)CCOc1cc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2cc1Br 587024196 PWEIDFBSXYTZEA-UHFFFAOYSA-N 496.431 5.540 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)c(F)cc3[nH]2)cc1 587040716 ATSUHPDWRAEAHH-KRWDZBQOSA-N 450.333 4.751 0 1 JJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587167008 DQSWXBFIAXPMEL-UHFFFAOYSA-N 457.487 4.556 0 1 JJAF Cc1nc2[nH]c(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)nc2cc1Br 587168506 YNNHBURLBHDUBH-UHFFFAOYSA-N 467.345 4.697 0 1 JJAF C[C@]1([C@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343000 IYNOUHPDYGMNLB-CERRFVOPSA-N 491.515 4.687 0 1 JJAF COc1ccc([C@]2(C[C@H](C)C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349376 IIRMHWWAQFVPLY-UVJUKZLASA-N 450.462 4.905 0 1 JJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(CO)ccc21 587357094 RWODSPUETSYHJB-WNJJXGMVSA-N 466.464 4.871 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1sc(Nc3cccc(F)c3)nc1N)O2 587383467 CEBTVVYGYZDRSP-RUZDIDTESA-N 460.534 5.408 0 1 JJAF C=CN1CC[C@@H]([C@@]2(c3cccc(Br)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587457584 KZRWHXLFTMRRHW-DVECYGJZSA-N 470.363 4.960 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cc3nc(Cl)nc(N4CCOCC4)c3s1)CC2=O 587496766 UKBYKOMUWRWICN-KRWDZBQOSA-N 459.955 4.546 0 1 JJAF CN1CCN(c2cccc(Br)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587540873 RLXGWKABBLRWNC-DHLKQENFSA-N 495.373 4.609 0 1 JJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1cccc2ncccc12 587578837 BHEXNWQUXVMEHN-HOFKKMOUSA-N 464.481 4.707 0 1 JJAF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccc3c(c2)OCCCO3)n1 587581514 LTOANGYPIHCTPZ-HOFKKMOUSA-N 470.481 4.657 0 1 JJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)Nc1ccc(I)cc1 587622318 JTIJIOSGWYWMLI-UHFFFAOYSA-N 495.118 4.972 0 1 JJAF Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)ccc12 587658081 FGWPRJCEVVLMOK-INIZCTEOSA-N 470.456 4.725 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2OCCCO)N1 587675933 BMURJFUPHHEMQB-WYRIXSBYSA-N 473.180 4.736 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587734468 NPMNUGLKJLVLJF-LFVRLGFBSA-N 492.385 4.957 0 1 JJAF CCOC(COc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)OCC 587792792 MVEQGFWHNWQQQE-FPTDNZKUSA-N 452.364 4.990 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587832418 JNRMVFBBUNUBLZ-ZNSVGSLASA-N 478.402 4.529 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2cnn(C)c2C)nc2ccccc12 587869291 FWVSVOQNYQCAQR-UHFFFAOYSA-N 492.461 4.918 0 1 JJAF O=C1Nc2cc(Cl)c(Cl)cc2[C@@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962638624 LTIABXUKTSKMJB-CJAUYULYSA-N 450.369 4.936 0 1 JJAF Cc1cc(C)c2c(N)c([C@]3(c4cccs4)N[C@H](C(=O)O)Cc4cc(F)ccc43)sc2n1 962902050 VGAKQTCGFSXYDV-HJPURHCSSA-N 453.564 4.587 0 1 JJAF O=C1Nc2cc(Br)c(Br)cc2[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963110013 QMTJSGKVMGTLHG-HXPMCKFVSA-N 466.148 4.567 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1c[nH]nc1-c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963156166 OPRXWEWLKUJSIW-SANMLTNESA-N 472.520 4.603 0 1 JJAF 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Cc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2126987 ZWNKSMXWPJSSQW-QABMSTFYSA-N 463.581 4.751 0 1 JJAF biogenic CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCC3)C[C@@H]2c2ccccc2)CC1 13487339 OAXSOMBRDKAEHG-AHKZPQOWSA-N 460.666 4.805 0 1 JJAF O=C(NC1CCN(C(=O)CCc2ccc(F)nc2)CC1)[C@H](c1ccccc1)C1CCCCC1 28818797 IFFJKARLWFETLS-AREMUKBSSA-N 451.586 4.625 0 1 JJAF CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2 32063524 FDWPPSXZXOZKJQ-VWLOTQADSA-N 455.687 4.797 0 1 JJAF COc1ccc(-c2cc3ncn(-c4ccc5nc(CN6CCOCC6)ccc5c4)c(=O)c3s2)cc1 38149743 KYMLFJZPYAXAQW-UHFFFAOYSA-N 484.581 4.503 0 1 JJAF CO[C@H]1O[C@H](COc2ccc(C3CCCCC3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)CCCC2 49113488 GMRHQUBZJSMGII-RQKPWJHBSA-N 482.617 4.533 0 1 JJAF Cc1cc(=O)oc2cc(OCCCCCCn3cncn3)cc(OCCCCCCn3cncn3)c12 66073865 MUBKQPGFFWRDCW-UHFFFAOYSA-N 494.596 4.563 0 1 JJAF Cn1c(-c2ccccn2)nc(-c2ccc(S(C)(=O)=O)nc2)c1Sc1ccc(Cl)cc1 68151454 MAOVRCZSRGERCM-UHFFFAOYSA-N 456.980 4.752 0 1 JJAF CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2ncccc21 71318205 KPHKKPXBQCDXEL-SFHVURJKSA-N 456.575 4.731 0 1 JJAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCCc3ccccc3)c2cc1OC 82127768 XWBUSGHMTVDURB-UHFFFAOYSA-N 475.637 4.756 0 1 JJAF C=CC1=C[C@H]2[C@@H]3C(C)(C)O[C@]4(O)C(=O)[C@]25C[C@]2(O)CCCC(C)(C)[C@H]2CC[C@@]5(C1)C(=O)[C@]34C(C)C 169662857 QXPZXEGAVVDUNB-RRYMYKPSSA-N 482.661 4.754 0 1 JJAF Cc1nnc(C(C)C)n1[C@H]1C[C@]12C[C@H]1CC[C@H]2N1CC[C@H](NC(=O)C1CCC1)c1ccccc1 253686403 VGIQMQHKTVZFLX-RJKIJDSESA-N 461.654 4.926 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299878165 IMBWUWCETDKKEU-SFPRVHAESA-N 483.447 4.995 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 586962241 WAWAVVLJNBDJDT-YROCYRMSSA-N 465.554 4.582 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)c1C(F)(F)F 587114482 BNRHKKQDTBZXPK-UHFFFAOYSA-N 480.244 4.769 0 1 JJAF Fc1ccccc1-c1nnc(SCc2nc3c(S)nc(S)nc3[nH]2)n1-c1ccccc1 587158872 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4.511 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12CCc1c2ccc(Cl)c1Cl 963136066 DCFHRUJJOOSOJI-VLIAUNLRSA-N 455.363 4.886 0 1 JJAF COc1cc(C(F)(F)F)cc(F)c1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963155605 YZYILIXZRBDPEO-IUODEOHRSA-N 476.448 4.645 0 1 JJAF Clc1cc(Br)cc(CN[C@H]2CCCN(c3nc4ccc(Cl)nc4[nH]3)C2)c1 1772590776 VBLHCGOUESNFRQ-AWEZNQCLSA-N 455.187 4.786 0 1 JJAF CC[C@@H](C)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772614478 BTGFBDUUHKHOIJ-IVKZONNUSA-N 473.564 4.792 0 1 JJAF CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]ccc34)c(F)c1)c(C)n2C 1857609634 ZQXDLTFRUGONLD-UHFFFAOYSA-N 471.492 4.864 0 1 JJAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2nc3ccccc3s2)cc(OC)c1OC 1911580531 OOCZMEOCJAKHAM-LDLYASANSA-N 481.618 4.638 0 1 JJAF CCO[C@@]12C[C@H](C)CN=C1[C@](C)(O)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356485552 KWKULQASKPFQAK-JUZYTZGISA-N 473.698 4.980 0 1 JJAF COC(=Cc1ccc(O)cc1)C(=O)NC=Cc1cc(Br)c(OC)c(Br)c1 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468.303 4.990 0 1 JJAF O=C(N[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)OCc1ccccc1 587575496 CGXQLILKWLNHBM-PSNDRKBRSA-N 459.498 4.962 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCN(C(=O)OCc1ccccc1)CC2 587593543 KEHUVJOOYNVTKG-KCWPFWIISA-N 459.498 4.915 0 1 JJAF Cc1ccc(C(=O)CC[C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587615557 YKLNZOWEUCKZHH-RCZVLFRGSA-N 466.511 4.990 0 1 JJAF COC(=O)c1ccc(Br)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587677904 JHTQXIZKEOQZRV-HUTHGQBESA-N 457.137 4.761 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587694834 IHBBIXMOMQHJKF-GTJPDFRWSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(CCC(=O)O)=COc1cc(F)ccc12 587735758 UUMPAQSLTUQJTC-FIKIJFGZSA-N 450.279 4.646 0 1 JJAF COCCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587751801 ZBJBKVLTFJDRTB-DGCWBMGLSA-N 459.400 4.658 0 1 JJAF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1cccc2ncccc12 587758359 IOAQXPJUYAKQGK-ZLOXQWCVSA-N 466.358 4.823 0 1 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COc1ccc2c(c1OC)[C@](C)(c1cnc(-c3cccnc3)s1)N(C(=O)c1ccccc1N)CC2 963156394 IPNGSXDJBCLYAR-MHZLTWQESA-N 486.597 4.767 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](Cc2ccccn2)(c2ccsc2)N1 963176348 HOALUPWQTVPSDF-UYAOXDASSA-N 452.885 4.901 0 1 JJAF Cc1cccc2c1[C@@](C)(CC(=O)NCc1ccc(F)cc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863187 QGAMNSJGYWETQS-JIPXPUAJSA-N 484.568 4.692 0 1 JJAF CSc1nc(NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)nn1C 1772629695 LSGVQMWOFWKBPS-ACCUITESSA-N 482.573 4.975 0 1 JJAF Cc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCN(C(=S)Nc1ccccc1Cl)C2 1857570623 HISYJLMDRKCOQG-UHFFFAOYSA-N 485.034 4.816 0 1 JJAF NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CN4CCNCC4)ccc23)c1 1857593767 ODKVYOMGPUENGH-UHFFFAOYSA-N 460.569 4.690 0 1 JJAF CCCn1ccc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)[nH]1 1857602902 XATHNMIETPXGFE-UHFFFAOYSA-N 479.584 4.621 0 1 JJAF CCCCCN(CCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1 1911575733 LZZOXVMUFQRWGH-UHFFFAOYSA-N 487.710 4.588 0 1 JJAF 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CS(=O)(=O)c1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2 14962916 LDJYQPLHXNCUPI-UHFFFAOYSA-N 483.764 4.869 0 1 JJAF Cc1ccc([C@@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 27655115 NYJQDRAQWHOURO-QPKLKHIXSA-N 468.645 4.707 0 1 JJAF COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccccc2)ccc1OC 34608147 IPJRQAZTQSVCEJ-IZZNHLLZSA-N 488.628 4.836 0 1 JJAF COc1ccc([C@@H](O)CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccco2)cc1 35064235 PJTZJMPUXKOJIO-XTEPFMGCSA-N 455.510 4.896 0 1 JJAF CCN(CC)C(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(C)cc2)c1 45257361 FQHTWDMPLSLFNW-UHFFFAOYSA-N 496.585 4.697 0 1 JJAF CC(C)(C)c1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 49020054 MBXLIYFNDKXTLW-NCYKPQTJSA-N 497.444 4.544 0 1 JJAF CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1 58506642 WXIPBSOPCYLJTO-UHFFFAOYSA-N 488.632 4.982 0 1 JJAF O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 64586028 UMSZKPQCKRZQSL-UHFFFAOYSA-N 486.037 4.783 0 1 JJAF 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CCn1cc(C(=O)NCc2ccc([S@@](C)(=O)=NC#N)cc2)c(=O)c(-c2cccc(C(F)F)c2)c1C 148773521 ZALWVUVZOXXWDZ-PGUFJCEWSA-N 498.555 4.649 0 1 JJAF CC(C)(C)CCOc1cccc(-c2cc(NC(=O)[C@@H]3CCC(=O)NC3)nn2-c2ccccc2)c1 169707265 VIJOZJWSMYSYGE-HXUWFJFHSA-N 460.578 4.819 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cncc(COCC(F)(F)F)c3)cc1[C@]21N=C(C)C(N)=N1 169708739 PBZIPKGPSVOZPH-XAZLJPHMSA-N 486.538 4.944 0 1 JJAF O=C(N[C@H]1CCCCN(C[C@H]2CCc3ccccc32)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205013675 BMRYKEJDIAKWKW-RPWUZVMVSA-N 465.601 4.939 0 1 JJAF N=C(N)c1ccc(Oc2cc(OCc3ccc(Cl)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 261167804 SGFHVGZGCXGSCY-HZCBDIJESA-N 493.007 4.995 0 1 JJAF COc1ccc([C@@H]2CCCN2C(=O)NC(=N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1 473153914 CXBJQMTTWNLFSY-IBGZPJMESA-N 478.380 4.531 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1 586913193 JPUZXNNSWZDCIP-UHFFFAOYSA-N 483.977 4.819 0 1 JJAF Clc1ncc(I)c2nc(-c3cc4ccc(Br)cn4c3)[nH]c12 587007265 ZACBVEUWHDNAON-UHFFFAOYSA-N 473.499 4.898 0 1 JJAF N[C@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(Br)cc1F 587142928 RDJASYOPICYCRK-SNVBAGLBSA-N 492.972 4.627 0 1 JJAF O=S(=O)(Nc1ccsc1-c1nc2ccc(Br)c(O)c2[nH]1)c1ccc(F)cc1 587170398 PTWVLEWNLVKVLZ-UHFFFAOYSA-N 468.329 4.699 0 1 JJAF CCOC(=O)Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178770 LAUUSFCRDWAEEJ-UHFFFAOYSA-N 474.220 4.959 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341797 XTADQBCNOQYAIH-ZNEKNRPXSA-N 453.510 4.904 0 1 JJAF CCOC(=O)CC[C@@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351525 UXISRPRZONSMAV-BDYUSTAISA-N 462.473 4.942 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733328 LGGNXMSMXIMPHB-YTEVENLXSA-N 477.305 4.718 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587743362 OKHMMYUUGHWCMR-LFVRLGFBSA-N 489.341 4.968 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587758860 DRFWHWNCZMLBRU-QMTYFTJSSA-N 491.360 4.844 0 1 JJAF COC(=O)COc1ccc([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587798440 XWDHEESQVFBPSA-CPJLOUKISA-N 484.365 4.966 0 1 JJAF O=C(Nc1cccc(O[C@@H]2CCCN(C(=O)c3ccno3)C2)c1)c1cccc(C(F)(F)F)c1 653825832 BYJXSUYUSXPARP-LJQANCHMSA-N 459.424 4.629 0 1 JJAF CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12c1cc(OC)ccc1CCN2C(C)C 962095463 YURQPEMUZKYKCB-IRPSRAIASA-N 494.632 4.769 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](C)(c1nc3ccc(C)cc3[nH]1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625429 HTFUCBNJMDMZGO-HFZDXXHNSA-N 463.534 4.584 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(CC(=O)N[C@H](C)CCC(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637244 ZBFLHYKYASOQSX-LGKCOBPISA-N 488.625 4.682 0 1 JJAF COc1cc2c(cc1OC)[C@](c1ccccc1OC)(c1ccccc1OC(C)=O)N(C)[C@H](C)C2 962645446 ZRLLRHFSHVHWIW-WRHNGFHOSA-N 461.558 4.806 0 1 JJAF COc1ccc([C@]2(c3cccc(OC)n3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963172920 OGSJACZNJSWPDW-XXBNENTESA-N 492.881 4.662 0 1 JJAF CCN1CC[C@@H](N(CC)C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1=O 1772631374 RUXBDFHYQIJTFU-GOSISDBHSA-N 486.494 4.914 0 1 JJAF Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(OC(F)(F)F)cc3)n4C)ncnc21 1857747237 FLWXOHWVHFVZAK-UHFFFAOYSA-N 455.400 4.685 0 1 JJAF CC1=C[C@H]2[C@H](CC[C@@H](C)[C@H]2O)[C@]2(C)C(=O)O[C@H](C)CCCC=C(C(=O)O)[C@H](O)[C@H](C)C=CC=C[C@@H]12 2356628233 LWPAZPOZBPFAAE-MQTILWLDSA-N 486.649 4.828 0 1 JJAF CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3[C@H]2[C@@H](C)[C@@H]2[C@@H](O)C[C@H](C)CN32)C1 2356762121 BGEMDFWGRZNPCG-CHXICMKSSA-N 456.715 4.850 0 1 JJAF Cc1ccc(NC(=O)CSc2nc(=O)c(Cc3ccccc3)c(O)n2-c2ccccc2)cc1 103747052 SDLGMQZUGNANHP-UHFFFAOYSA-N 457.555 4.568 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC1(CCCCC1)O2 776728 SDZBOSSOVSWHCM-ISKFKSNPSA-N 479.621 4.555 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)cc(OC)c1 4052992 ZLTUIAABKVGUKS-UKILVPOCSA-N 482.939 4.947 0 1 JJAF COc1cccc(-c2nc(Cn3c(=O)cc(C)c4c(C)nn(-c5ccccc5)c43)c(C)o2)c1OC 8605765 ZQRIVIHUEYNCMN-UHFFFAOYSA-N 470.529 4.833 0 1 JJAF O=C(Cc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13527371 BWLSCOHOGMFEIU-UHFFFAOYSA-N 477.528 4.548 0 1 JJAF CC(=O)OCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1 13671994 DTUSYZOXNYGOKX-UHFFFAOYSA-N 476.360 4.867 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CC[C@]314 26496142 BUCQPZTYYWJXTA-FQYQUSJJSA-N 456.586 4.743 0 1 JJAF COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(NS(C)(=O)=O)cc2)cc1 27201388 RRFPFITUMHFNOO-JWQCQUIFSA-N 464.587 4.794 0 1 JJAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccc3OC)CC1)OCC(C)(C)C2 27741377 OKOJZIOPFJYWFI-QHCPKHFHSA-N 454.611 4.565 0 1 JJAF Cc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(O)cc(=O)oc4c3)nc(N)c12 27900260 WKLJHJJVDWMYQR-UHFFFAOYSA-N 470.272 4.617 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@@]21C 28369995 QGLWEIVMEWURAD-GXGMYVNISA-N 455.643 4.600 0 1 JJAF COc1ccc(NC(=O)NC[C@H](c2ccccc2OC)N2CCN(C3CCCCC3)CC2)cc1 28523989 BHODTMHSZWBBFD-RUZDIDTESA-N 466.626 4.517 0 1 JJAF CC1CCN(NC(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1 28896640 XQLINAVACFUFEH-UHFFFAOYSA-N 468.005 4.511 0 1 JJAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 29125937 YHKIFARXBYKNQP-UHFFFAOYSA-N 485.049 4.659 0 1 JJAF Cc1nnc(SCC(=O)Nc2ccccc2Br)n1-c1cccc2cccnc12 35002886 ZVBMTJLRCSKBNI-UHFFFAOYSA-N 454.353 4.617 0 1 JJAF O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1 36160151 SRSAPNTYWCSITR-FCHUYYIVSA-N 463.496 4.711 0 1 JJAF FC(F)(F)c1nc2c(N3CCN(CCCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 45495577 BVRSVBDDYFIPRX-UHFFFAOYSA-N 476.528 4.712 0 1 JJAF Cc1nc(C(=O)NC2CCN([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cs1 72185251 XVEPKNMETRVLAG-NRFANRHFSA-N 460.525 4.849 0 1 JJAF COc1ccc(CCN(C)c2nc(NCCC(C)C)c3cc(OC)c(OC)cc3n2)cc1OC 82130771 ZLFZWPJHSXSRJX-UHFFFAOYSA-N 468.598 4.801 0 1 JJAF CCOc1ccc(CCNc2ncc(C(=O)N[C@H](C)CC)c(-c3ccc(F)cc3)n2)cc1OC 82141156 YMGUKPBEAIADDC-QGZVFWFLSA-N 466.557 4.873 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCCC2)nc1-c1cccc(C)c1 82145498 XJMFEHAURAKIFB-UHFFFAOYSA-N 454.615 4.712 0 1 JJAF Cc1cc(C)c2c(N)c(C(=O)Nn3c(-c4ccc(Cl)cc4)nc4ccccc4c3=O)sc2n1 95926973 ZETBVTVLPWIDLA-UHFFFAOYSA-N 475.961 4.910 0 1 JJAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1CS(=O)(=O)c1ccccc1 96270537 SEQHEUASHFEMGK-UHFFFAOYSA-N 460.555 4.508 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 103285791 AXIPQZGMFZEUKT-MUUNZHRXSA-N 492.575 4.955 0 1 JJAF COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(O)CCCC2=N3)c1 103541948 CLOWBTUJURTWRF-QFIPXVFZSA-N 462.506 4.651 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104632735 ZGCDBVOFNLJFTC-NLUNBCLWSA-N 468.638 4.575 0 1 JJAF CN1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1 144059689 MUKWAQUSFPAUGU-UHFFFAOYSA-N 485.979 4.548 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](C[C@H](C)O)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C 169320053 JNKSPHGVQQBWCW-OFAYPRHSSA-N 474.682 4.727 0 1 JJAF CCOC(=O)N=[S@](C)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCC4)n2)c1 219866245 FHEKOHYCVBZJPQ-MGBGTMOVSA-N 470.526 4.716 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 254088416 MDSHXUNGGPYAOM-FTCFYWFHSA-N 491.672 4.507 0 1 JJAF CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC(CO)CO)cc1O 299825915 CYXMVQWEPUBKQF-UHFFFAOYSA-N 451.648 4.874 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)c(F)cc2[nH]1 586935986 KXJHGPXXONWQLD-OAHLLOKOSA-N 486.432 4.854 0 1 JJAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(F)c(F)c4[nH]2)cn3C2CC2)C1 587173199 SRVDORYYZCNTKG-CYBMUJFWSA-N 467.495 4.615 0 1 JJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 587398646 GKNPWDMJDOGOQC-OAQYLSRUSA-N 493.512 4.537 0 1 JJAF COc1cc(Br)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCC(=O)O 587502510 LGYMPDGSZRYQMU-SFHVURJKSA-N 461.308 4.506 0 1 JJAF CC(=O)Nc1ccc(Br)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540505 OYYCCQDUQUXEEN-REWPJTCUSA-N 468.303 4.990 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542391 GZLYZRKCXLGJFF-PGRDOPGGSA-N 451.276 4.814 0 1 JJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553423 AVUSIQFVNJSRLS-CVDCTZTESA-N 487.277 4.714 0 1 JJAF COc1cc(OC)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587679621 RETZVUNIVWIEOW-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(cc2Br)OCCO3)N1 587679984 NFPFWIITBNXJCL-GIGQVBGESA-N 471.164 4.920 0 1 JJAF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1cccc(Cl)c1 587698126 HXEHHFQASPQSGS-FIKIJFGZSA-N 478.749 4.836 0 1 JJAF COC(=O)[C@]1(c2c[nH]c3ccc(Cl)cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587702225 VXNPICQTFDMXJD-WVDJIFEKSA-N 451.723 4.674 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSc2ncc(CO)n2C)(c2ccc(F)cc2)N1 587732290 JKFSEKFKZYQGOH-DMZKTXOQSA-N 494.405 4.523 0 1 JJAF COc1ccc(OC)c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1OC 587928234 YZVOKFUFUOWSQO-UHFFFAOYSA-N 473.938 4.710 0 1 JJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(O)n1-c1nn(-c2ncccn2)cc1Br 587941246 TUJRSKUVGQUCHJ-HLLBOEOZSA-N 460.376 4.761 0 1 JJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc3cc4c(cc3nc2Cl)OCCO4)N1 962694650 HPMSTKKAJVLXGJ-APWZRJJASA-N 482.817 4.506 0 1 JJAF CC[C@@]1(c2c[nH]c(C(=O)NCc3cccnc3)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962961153 QXQJUGZEWYTFPO-SANMLTNESA-N 498.549 4.664 0 1 JJAF O=C(O)CCC(=O)CC[C@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962061 VSHDJSCZYKILDX-RUZDIDTESA-N 475.507 4.815 0 1 JJAF CC(C)NC(=O)Cn1cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962963549 XPVNYFRLORZFGU-RUZDIDTESA-N 485.550 4.926 0 1 JJAF COc1ccc2c(c1OC)[C@]1(CCCC[C@@H]1N1CCCCCC1)N(C(=O)c1ccccc1N)CC2 963141560 OPBSNQSANHIGHR-ABYGYWHVSA-N 477.649 4.998 0 1 JJAF COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CCCC1 1857745216 CMYVXIGUBXGCLK-UHFFFAOYSA-N 462.428 4.748 0 1 JJAF COc1cc([C@@H]2Oc3cc4c(c(OC)c3[C@H]2COC(C)=O)-c2ccc(O)cc2CC4)ccc1O 2356454543 PALDVEYPUKZHNQ-IBVKSMDESA-N 462.498 4.661 0 1 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Cc1ccc2c(ccc3nc([C@@H](N)Cc4cc(Br)c(O)c(Br)c4)[nH]c32)n1 586978585 XSYATHHBQZQZJG-AWEZNQCLSA-N 476.172 4.893 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985652 XRBPTRNQELMOJB-OAQYLSRUSA-N 491.455 4.541 0 1 JJAF CC1=C(c2ccc3nc(-c4cccc(Nc5nc(-c6ccccn6)cs5)c4)[nH]c3c2)NNC(=O)C1 587021031 HZONHPHRCMOBAO-UHFFFAOYSA-N 479.569 5.248 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(F)c(F)c(F)c(F)c4[nH]3)ccc2s1 587034247 FXJYZYFSKQTJNF-UHFFFAOYSA-N 481.427 4.666 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587043062 XSXQWPOPIGVOFI-YADHBBJMSA-N 485.034 4.963 0 1 JJAF COc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1Cl 587108811 WSLIOSODRZHBGE-OAHLLOKOSA-N 459.877 4.770 0 1 JJAF COc1ccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c(I)c1 587180093 LOIOXRLEAPYUGE-UHFFFAOYSA-N 456.287 4.675 0 1 JJAF O=C(NC1(c2nc3cccc(C(=O)O)c3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237735 NZZGSCUMRYYTPI-UHFFFAOYSA-N 483.524 4.806 0 1 JJAF N[C@@H](Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)C(=O)O 587338891 SWRLMFKCOUJEHX-OGXMWTIWSA-N 497.522 4.788 0 1 JJAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2c1=O 587344528 GYOXZCBENXIRME-CUBQBAPOSA-N 487.483 4.824 0 1 JJAF O=C(O)CCC(=O)CC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348177 CMWRWHPRWNCYRX-BDYUSTAISA-N 462.473 5.000 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4c(C)coc4-c4ccc5c(c41)CCC[C@]5(C)CO)[C@@H](C2)C3=O 587455096 INGLSBKLQHMRLD-XYQOHPTNSA-N 470.521 4.689 0 1 JJAF O=C1C[C@H](c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)Oc2c1ccc1c2CCCC1 587517658 RSBKDHVGUCGZPY-AREMUKBSSA-N 467.521 4.947 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1CCN(C(=O)OCc2ccccc2)CC1 587582511 LSECPVXANOFUNX-ZEQKJWHPSA-N 459.498 4.771 0 1 JJAF Cn1ccnc1[C@@]1(c2cc(S)nc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613688 PEBYHNJFCXCXEL-HOFKKMOUSA-N 481.533 4.868 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCn3nc(C)c(Cl)c3C)c(=O)c3ccccc23)c(O)c1 587666292 WEBFDMACVNFJQL-UHFFFAOYSA-N 493.995 4.813 0 1 JJAF COc1cccc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587705426 MNLPRWMZPXUTHL-WLRWDXFRSA-N 460.265 4.896 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)N1 587708632 CJQRAMWFEOOZCT-WLRWDXFRSA-N 471.292 4.659 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc2ccncc2)N1 587754164 JHIJYPIDUPHZGT-SOIKWTOOSA-N 478.406 4.942 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o2)N1 587764670 GSDHNFMFCGWDCX-QKKBWIMNSA-N 494.405 4.862 0 1 JJAF O=C(O)CCc1ccc(-c2cccs2)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587945965 QIBHSLMDBIFZDW-UHFFFAOYSA-N 468.535 4.693 0 1 JJAF Cc1cc(C)cc([C@@]2(c3ccccc3CN3CCSCC3)NCCc3nc4ccccn4c32)c1 962979838 ANAOSVIFDGZVJE-LJAQVGFWSA-N 468.670 4.938 0 1 JJAF COc1cccc2cc3c(nc12)[C@@](c1cccc(OC(C)=O)c1)(c1ccc(F)cc1F)NCC3 963072416 YZYIEOFQIPCPON-HHHXNRCGSA-N 460.480 4.885 0 1 JJAF C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4nc(CCCO)[nH]c4C(F)(F)F)c23)c1 1772592174 AJNQFQXKWHQTNH-UHFFFAOYSA-N 455.440 4.688 0 1 JJAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccc(F)cc1)Nc1ccc(-c2ccccc2)cn1 1772609920 QDCAEFBPUFYOIP-UHFFFAOYSA-N 450.477 4.847 0 1 JJAF CC(C)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772647993 SKFPDNGLVSDHHZ-KKLQWCBXSA-N 473.564 4.649 0 1 JJAF Cc1nc2c(C)cc(C3=CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857570760 DBMTWFKZAGHTBI-CQSZACIVSA-N 490.551 4.645 0 1 JJAF COc1cc(NC(=O)c2csc([C@@H](O)c3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC 1857575355 VIRFAJNZVNREFG-KRWDZBQOSA-N 468.453 4.522 0 1 JJAF O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O 61948836 CGESTWFUVOTTFW-UHFFFAOYSA-N 495.862 4.546 0 3 JJAF CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@H](CO)Cc1ccccc1 775058 DUYAPLTZWVFDFR-IBGZPJMESA-N 460.505 4.880 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCc1ccccc1Br 4050320 AQWXIEIQTYKKQX-GGAORHGYSA-N 465.347 4.866 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4080896 BINKQHNVIWFGFQ-ILBGXUMGSA-N 481.955 4.962 0 1 JJAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4207725 OJVHYZCFHJEBGU-AHWVRZQESA-N 475.976 4.714 0 1 JJAF NC(=O)N1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 13487416 IUUBIFKGJJLFPL-IBGZPJMESA-N 475.433 4.678 0 1 JJAF Cc1c(Cl)c2c(c(O)c1C=O)C[C@@H](C[C@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 27405649 DUOHSAGAPUNSAI-SNXVIVRASA-N 479.013 4.983 0 1 JJAF CC[C@@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12 28569085 ZWIOHZARRGGENW-HNNXBMFYSA-N 453.593 4.936 0 1 JJAF Cc1c(C(=O)NC[C@@](O)(C[C@@]2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1 28824200 WKLXPIONPIEMBZ-RPBOFIJWSA-N 471.523 4.888 0 1 JJAF O=C(Nc1cccc(-c2ccccc2)c1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1 29127697 MVHHEYKAGNMTPY-QHCPKHFHSA-N 456.571 4.952 0 1 JJAF CO[C@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 40937350 MGKMRLCEVNKWSE-CLJLJLNGSA-N 476.916 4.602 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 40937466 MRAMSUSGNRFHDZ-FQEVSTJZSA-N 453.533 4.657 0 1 JJAF in-vitro CN(C)C(=O)c1ccc(NC(=O)[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1 45370402 SVDSEBLMCDOJKU-QHCPKHFHSA-N 472.570 4.646 0 1 JJAF CCN=[S@@](C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 71294466 SVGOWYDATMKAQJ-GHBHJYLLSA-N 470.565 4.610 0 1 JJAF CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCN(C)C)c(C)c3oc2=O)ccc1O 71317904 DIXVJVCCTCYVFN-UHFFFAOYSA-N 450.535 4.508 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3ccccc3c2)n1 82075482 ZBDLGXNKCQAMKG-XMMPIXPASA-N 465.509 4.745 0 1 JJAF Cc1ccc(NC(=O)Nc2cccc(-c3nc(NC4CC4)nc4sc(C(N)=O)c(N)c34)c2)cc1 82157989 QQZZOEDJZWYVGQ-UHFFFAOYSA-N 473.562 4.566 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)c(F)c1 95584342 KFHNITYFUOXOHB-UHFFFAOYSA-N 464.931 4.929 0 1 JJAF COc1cc(OC)c2c(-c3ccc(Br)cc3)c(C(=O)c3nnc(N(C)C)s3)[nH]c2c1 103266722 VVJGHWCNSJVMEU-UHFFFAOYSA-N 487.379 4.763 0 1 JJAF CCC/C=C\c1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146030934 HKMRGOQXTJLSIF-LMVHVUTASA-N 487.519 4.844 0 1 JJAF O=C(COc1ccc2ccccc2c1Br)NCCc1nc2cc(Cl)ccc2[nH]1 169307573 JUBWBRHGZOESPU-UHFFFAOYSA-N 458.743 4.870 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 169695545 PKCYVCPQLZYCSW-DQEYMECFSA-N 477.582 4.675 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc4ccccc4c3S(=O)(=O)O)cc2)cc1 238771855 VSTAEOPQTYBPEF-UHFFFAOYSA-N 468.556 4.939 0 1 JJAF COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 261087605 CVKPOHVANMOAMW-KRWDZBQOSA-N 496.429 4.525 0 1 JJAF O=C(O)COc1cccc2c1CC[C@@H](Cn1nc(-c3ccc(F)cc3)c(-c3ccccc3)cc1=O)C2 299856123 HWMMFHGSAFFBTJ-LJQANCHMSA-N 484.527 4.985 0 1 JJAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299878896 JXSNVOIEHZQQNU-KYPHJKQUSA-N 487.987 4.884 0 1 JJAF O=C(O)c1cc(Br)cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12 587000854 SOJZUIHISBIMRH-UPHRSURJSA-N 480.112 4.728 0 1 JJAF O=c1c(-c2nc3ncc(Cl)c(Cl)c3[nH]2)cc(Br)cn1Cc1ccccc1 587007217 WVFBECXLJWPLSB-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(F)c(F)c2[nH]1)OCc1ccccc1 587204933 VEDQCAZTJUTCTN-HXUWFJFHSA-N 465.456 4.942 0 1 JJAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587332756 BBFJWUGJJXCHGN-CUBQBAPOSA-N 469.516 4.867 0 1 JJAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347297 UIYBYWIJNMAOMT-MYIHVTGJSA-N 499.535 4.592 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)N(Cc4ccc(Br)cc4)c4ccccc41)[C@@H](C2)C3=O 587417834 MRWRBZBFMHURET-DFBJGRDBSA-N 476.326 4.647 0 1 JJAF CCOC(=O)N1CCN([C@@H](C)[C@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587533900 YKKFPYYMPUBJQB-QYBDOPJKSA-N 468.619 4.650 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)N(C)C 587547510 TYGBUXMCAVYILQ-WIOPSUGQSA-N 497.931 4.614 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(Cc2cccc(C(F)(F)F)c2)nn1 587551053 XWMROUTWFBYGQA-NZQKXSOJSA-N 467.403 4.754 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc(-c2ccc3c(c2)OCCO3)cs1 587613813 QRJQLKYNUWDRHF-ZJSXRUAMSA-N 459.479 4.990 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CN[C@@H](C)c3ccccc3)c(=O)c3ccccc23)c(O)c1 587666094 AAIVFNIMOONEPT-IBGZPJMESA-N 470.573 4.606 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cncn3-c3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587666921 IFVMROKKXPLKCJ-UHFFFAOYSA-N 497.530 4.629 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N)oc3ccc(Br)cc3c2=O)N1 587680065 GSKJLJBFVXUTTG-WNWIJWBNSA-N 482.147 4.663 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587681039 PKZKKNBJKVTFNP-AYLIAGHASA-N 468.164 4.643 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 587867120 SOZANWYPKMCAEZ-UHFFFAOYSA-N 492.255 4.814 0 1 JJAF OC(O)(C1=COc2ccc(Cl)cc2[C@@]12NCCc1cc(-c3ccccc3)ccc12)C(F)(F)F 962661298 CEEKREYPSYZAAH-HSZRJFAPSA-N 473.878 4.916 0 1 JJAF Cc1ccc2c(c1)[C@@]1(N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)C(C(=O)O)=C(c1ccccc1)O2 962766797 PCIWIORXPCFPCQ-RXFWQSSRSA-N 479.454 4.773 0 1 JJAF Cc1ccc2c(c1)cc([C@@H]1N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c(=O)n2CC(C)C 962983056 YSTLSNVHPSXXCK-AVRDEDQJSA-N 460.908 4.586 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12CC[C@H](OCc1ccccc1)C[C@H]2F 963156268 ZKIHQKQGDXYCHU-ZBAMRAGRSA-N 476.570 4.692 0 1 JJAF CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1 1772576730 POFVJRKJJBFPII-UHFFFAOYSA-N 496.660 4.678 0 1 JJAF COc1ccc(CN(Cc2ccc(F)cc2)Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)cc1OC 1772585273 QXKMMUJKPYYIFI-UHFFFAOYSA-N 490.535 4.511 0 1 JJAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NCC4CC(F)(F)C4)cc3)C2)c1F 1772637718 DNINHUMQDXUUNW-LAUBAEHRSA-N 490.570 4.965 0 1 JJAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)c1 1857562384 SFXVQAASDRQMMX-RPWUZVMVSA-N 472.495 4.650 0 1 JJAF O=C(c1cnc2ccccc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2 1857767214 ZDTGXOXPEZCUED-UHFFFAOYSA-N 453.464 4.913 0 1 JJAF CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2356408124 VOFIVJDPXKUISD-OFVILXPXSA-N 460.574 4.562 0 1 JJAF CC1=C[C@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 2356858141 SWKOQGFLWASCTQ-ZRBLBEILSA-N 451.659 4.981 0 1 JJAF COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1 61959421 MAWLRLQRGOLIRT-MBPYSEENSA-N 458.489 4.535 0 3 JJAF C[C@H](OC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1O[C@@]2(C)CCC[C@H]1O2 102770790 QLYAWLJGPLYMBI-OGMXRKNYSA-N 450.579 4.603 0 3 JJAF CCOc1ccc(CO[C@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 4201917 XUIUVPHHFKBKNF-BDUWWWMKSA-N 474.594 4.847 0 1 JJAF CC[C@@]1(C2CCN(Cc3cccc4ccccc34)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11911227 RBKMAELJUUJQNM-LJAQVGFWSA-N 485.584 4.681 0 1 JJAF CO[C@H]1[C@H](c2c3c(c(O)c4c2O[C@H](c2ccc(O)cc2)CC4=O)C=CC(C)(C)O3)OC1(C)C 13436870 YNPMOVGGQKFPCZ-DPSWKAHMSA-N 452.503 4.853 0 1 JJAF COc1ccc2c(c1)c(CC(=O)N[C@H](CO)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 13441212 HBCGELQJRSFUJZ-XMMPIXPASA-N 476.960 4.693 0 1 JJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3cccnc3)CC[C@H](C)C2)C(=O)O)cc1 13445347 MNCLGSOOWQVRMZ-LLIYUYTPSA-N 458.558 4.627 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCC2CCCCC2)n1 45229335 BOUOZAQJNCEVIO-DEOSSOPVSA-N 467.658 4.732 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cccc(C(F)(F)F)c3F)C2)n1C 49031549 IHDSWPOLCNCESB-QKKBWIMNSA-N 481.519 4.692 0 1 JJAF CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4C)cn2)CC1 49918353 ZFSZROSVVXNAEG-UHFFFAOYSA-N 483.447 4.659 0 1 JJAF CC(C)(C)OC(=O)N1CCC(CN[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102718 HQXJMCAVWITYKO-FQEVSTJZSA-N 450.505 4.822 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 82193879 VFZJQDVLFQRMHS-STAZEXNJSA-N 475.416 4.805 0 1 JJAF CC(C)COc1ccc(CN2CC3(CCN(C(=O)Cc4nc5ccccc5s4)CC3)C2)cc1 84653389 STFHTGMPYZSCNN-UHFFFAOYSA-N 463.647 4.998 0 1 JJAF CC(C)N(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 84739626 GPSFPLKTECYBTR-FQEVSTJZSA-N 462.606 4.616 0 1 JJAF CNCc1cccc(Cc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc(CC(C)C)c2O)c1 85569455 CYJCDQIDJWOZGK-UHFFFAOYSA-N 475.541 4.791 0 1 JJAF biogenic,in-vitro COc1c(OCCc2ccccc2)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO 85633012 UGZXDGRKJOPGBG-UHFFFAOYSA-N 462.498 4.557 0 1 JJAF biogenic,in-vitro N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CCC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260704 ZLCLKVXUJZGZFX-QPPBQGQZSA-N 497.488 4.692 0 1 JJAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C(=O)C5CCCCC5)C4)c4ccccc43)c(F)c2)cn1 95587274 JFFGVOPJUAANHG-LJAQVGFWSA-N 486.591 4.823 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccccc1 95678492 BOHOTNADZNISIN-VDWGHMIBSA-N 472.629 4.844 0 1 JJAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95877277 DTWGTGRILLYOKN-WUBBLUHPSA-N 494.682 4.532 0 1 JJAF COc1ccc(CCC(=O)OCCCCC[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 96923168 UJDNJXHSYJLIQE-XMMPIXPASA-N 455.595 4.978 0 1 JJAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 100636802 ZEYGIXVULMWMOI-OYRHEFFESA-N 451.586 4.747 0 1 JJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1OC 104075666 ABDUOIKANFUGRB-UZUQRXQVSA-N 455.551 4.870 0 1 JJAF CCCc1cn(-c2ccc(C(N)=O)cc2CC)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c12 143157324 MKONDPSLZSJAFB-UHFFFAOYSA-N 452.562 4.831 0 1 JJAF Cc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cnn1C 169710441 SZXRJWBLACXTIR-OAQYLSRUSA-N 460.559 4.974 0 1 JJAF CC1=NC(=O)N[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H]1C(=O)OCCOc1ccccc1 169729883 RBXUYZBLXHFNJT-JWQCQUIFSA-N 458.514 4.729 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@H](Cn5ncc6cccnc65)C4)cc23)ccn1 200794209 FCMCDWAWEOOZFE-GCJKJVERSA-N 465.561 4.667 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 205473458 JQAZZGUHCPFVPG-TXOCWCCNSA-N 476.617 4.882 0 1 JJAF CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 253668464 PPADMZQKLQKZMX-CAHPZXJMSA-N 477.667 4.876 0 1 JJAF COCCN(C)[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261179368 VRVUFZDYVKMACF-MEMLXQNLSA-N 488.076 4.937 0 1 JJAF O=c1sc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2n1CCN1CCCCC1 299868704 SGJHYFYGCWGQJS-UHFFFAOYSA-N 467.616 4.503 0 1 JJAF CC1=C(c2ccc3nc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[nH]c3c2)NNC(=O)C1 587109100 AWENKSDIBILMRT-UHFFFAOYSA-N 454.374 4.947 0 1 JJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587118850 QEEZXYWLFYSFAX-ZETCQYMHSA-N 482.923 4.699 0 1 JJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2ccc(I)cc2[nH]1 587167247 JFOUUTWMJZIHFV-UHFFFAOYSA-N 499.330 4.836 0 1 JJAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1OC 587171272 ODMGZYIOZIKYFJ-UHFFFAOYSA-N 489.912 4.618 0 1 JJAF O=C(N[C@H](c1ccccc1)c1nc2c(I)cnc(Cl)c2[nH]1)c1ccccc1 587220477 SGZWRZGDVWPNRZ-OAHLLOKOSA-N 488.716 4.735 0 1 JJAF CCOC(=O)C[C@]1(c2cc(OC)cc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348133 GILKWPDKGKJZKO-AHKZPQOWSA-N 480.488 4.756 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)cc1N1CCN(C)CC1)CC2=O 587457110 FEYOAUGGKGIATM-QFIPXVFZSA-N 459.384 4.566 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cc(F)c(Cl)nc1Cl)CC2=O 587469224 YJMKZNQGSKLYED-OAQYLSRUSA-N 456.297 5.000 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(COc3ccccc3C(N)=O)c1)CC2=O 587471611 UMVICRMZTJJDEP-VWLOTQADSA-N 461.514 4.738 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)CC(=O)c2ccc3c(c2O1)CCCC3 587495487 DILUJYQYDLZUPV-QHCPKHFHSA-N 454.320 4.843 0 1 JJAF O=C1C[C@@H](c2c3ccnc-3[nH]c(I)c2F)Oc2c1ccc1c2CCCC1 587506999 PSUUCVBZZNVFEA-HNNXBMFYSA-N 462.262 4.844 0 1 JJAF Cc1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cccc(O)c1C2=O 587609222 NRYHPNILQJSGQB-CUBQBAPOSA-N 466.445 4.562 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N)oc3ccc(Br)cc3c2=O)N1 587680060 GSKJLJBFVXUTTG-CQLKUDPESA-N 482.147 4.663 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ncnc2NCc2ccccc2)N1 587705673 NRKRGSYYOKUBFW-CWTRNNRKSA-N 461.766 5.267 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1C 587758438 XEBDMERPMPUMNC-OWJWWREXSA-N 489.385 4.575 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC3(CN(C(=O)OCc4ccccc4)C3)C2)N1 587771261 FVEZQJIDSVBNAA-OAHLLOKOSA-N 459.359 4.750 0 1 JJAF Cc1cc(C(=O)N[C@H](CNCc2cc(C)c(OCC(F)(F)F)cc2C)c2ccccc2)no1 653846205 HLXDPVXTEBHJTE-OAQYLSRUSA-N 461.484 4.802 0 1 JJAF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)O)C1 961316296 BYXFPZDVBAYVHG-BNIKKZEQSA-N 457.998 4.988 0 1 JJAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@@]12c1ccsc1CCN2Cc1cccn1C 962368279 ABZIGUPBWLTJGF-JOCHJYFZSA-N 470.488 4.602 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CCC2OCCCO2)(c2ccccc2)N1 963188386 WJVSPKFZCHMISU-HTAPYJJXSA-N 469.887 4.745 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cccc(CN3CC=CC3)c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963607701 KBRKPACFJDUOAS-LGGPFLRQSA-N 478.633 4.587 0 1 JJAF CCc1ccc(NCC[C@@]2(c3ccc(Br)cc3)c3nn(C)cc3CCN2C)cc1 963956553 YFIJDQYKFDEQFO-XMMPIXPASA-N 453.428 4.979 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CC4CCCC4)[C@@H]4CCC[C@H]([C@@H]2[C@H]1C)N34 2356296930 OJVAXCZZJCLVTI-DIWCZKKGSA-N 469.622 4.942 0 1 JJAF COc1cc([C@@H]2Oc3cc4c(c(O)c3C(=O)[C@H]2O)C=C[C@](C)(CCC=C(C)C)O4)ccc1O 2356336432 KQYSCOBBQXGSPJ-ZNZIZOMTSA-N 452.503 4.694 0 1 JJAF CC(C)(O)[C@@H]1[C@H]2C[C@]3(C(=O)O2)[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H]4[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]24C)[C@H]13 2356551177 TUGGKIJIUJBTCO-SYGCKSGHSA-N 488.709 4.706 0 1 JJAF CO[C@H](C[C@H](CCOC(=O)c1ccc(O)cc1)C(=O)O)C1=CCC[C@@H](OCCCC(C)C)O1 2356792956 KDBNLPAHHNFRPZ-PMOQBDJRSA-N 464.555 4.518 0 1 JJAF O=C(Nc1cccc(C(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205209393 DXFBRDPGZIVLOM-UHFFFAOYSA-N 498.383 4.828 0 3 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCc1ccc(F)cc1 4207512 SRSXHKLYTQYQRN-VWNXMTODSA-N 452.913 4.938 0 1 JJAF CNC(=O)CN1CC[C@H]2[C@@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 13455716 YURQMMUFTHDOOJ-NMNUPHIUSA-N 468.613 4.980 0 1 JJAF CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 13819422 JWVCFPSKCYJGBK-UPRLRBBYSA-N 478.677 4.661 0 1 JJAF O=C1NC[C@H](c2c[nH]c3cc(Br)ccc23)N=C1c1c[nH]c2cc(Br)ccc12 15266920 MYXLDFYXMNSXDR-GOSISDBHSA-N 486.167 4.834 0 1 JJAF biogenic,in-vitro OCCc1ccc(C2(c3ccc(CCO)s3)C[C@@H]3c4ccccc4[C@H]2c2cccc[n+]23)s1 26817255 BDQGAGHHKAEYFH-BVAGGSTKSA-N 460.644 4.591 0 1 JJAF CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1 28568045 LZCAZQHEQOBNGY-UHFFFAOYSA-N 489.586 4.675 0 1 JJAF CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)O 29053834 VLNHDFGBHPLYER-NSHDSACASA-N 453.944 4.951 0 1 JJAF CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1 40848259 VYGMEGYBTCBOAW-NVQXNPDNSA-N 494.975 4.969 0 1 JJAF c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6cc[nH]c6c5)nc43)CC2)cc1 45287136 GCTIWFHZCUZAKE-UHFFFAOYSA-N 493.615 4.648 0 1 JJAF CN1CCN(c2ccc(-c3cnc4c(c3)[C@@H](Oc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 49918350 MJFRZJXTJYZAKJ-FQEVSTJZSA-N 471.939 4.763 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccc(Cl)cc12 64559394 FXAYTPDQXQFMLM-MHWRTBLVSA-N 488.971 4.659 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccc(Cl)cc12 64559395 FXAYTPDQXQFMLM-NUKCWJJBSA-N 488.971 4.659 0 1 JJAF Cc1c2c(n3c1CCCN1CCCC[C@@H]1[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71341208 ZDILAMLZSXMAPA-FDDCHVKYSA-N 462.638 4.641 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2c(F)cccc2C(F)(F)F)cc1 72177447 DIQWKLYWGNKXBD-QGZVFWFLSA-N 496.486 4.844 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)OCC(C)(C)N(C)C)C(C)C)co2)cc1 82070278 YEGARQVGQRORBO-QHCPKHFHSA-N 487.641 4.939 0 1 JJAF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085750 HPVXZUOMLQSPDH-UHFFFAOYSA-N 464.610 4.585 0 1 JJAF COc1cc2nc(N3CCC(O)CC3)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC 82131427 KSBVBOQZCGFRNM-UHFFFAOYSA-N 477.392 4.570 0 1 JJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144137 QFBVJLXPPQIKEN-UHFFFAOYSA-N 480.565 4.555 0 1 JJAF C[C@H](Cc1nc2c(NCC3CC3)ncnc2n1CCCCOC(=O)C(F)(F)F)c1ccccc1 82187039 FTWIFAOEZPUTAE-MRXNPFEDSA-N 475.515 4.880 0 1 JJAF CCCCOc1ccc2c(c1)CCN(c1ccc(N3C[C@H](c4cc(F)ccc4F)[C@@H](N)C3)nc1)C2=O 84619378 ZMWYWQVZULSCIY-RSXGOPAZSA-N 492.570 4.673 0 1 JJAF COc1ccc(SC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(OC)c1 84706207 MWGKWPDLGDQBLY-VWLOTQADSA-N 493.669 4.805 0 1 JJAF CC(C)(C)OC(=O)NCCC(=O)Nc1cccc([C@H](c2c(O)c3ccccc3oc2=O)C2CC2)c1 100364560 DCDOBUCYDJKITL-JOCHJYFZSA-N 478.545 4.894 0 1 JJAF Cc1ccc(-n2nc(C3CCN([C@H]4CCC[C@@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 142374254 BEIBMAAXWPHGTE-KNQAVFIVSA-N 498.635 4.629 0 1 JJAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2cccc(F)c2)CC1 143610368 ZICUWIUSJHBWSP-GJEQZTTHSA-N 491.611 4.721 0 1 JJAF COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C)CC2)cc1OC 201539796 NOCNFNYDDFVTKJ-UHFFFAOYSA-N 460.983 4.975 0 1 JJAF Cc1cncc(C(=O)Nc2ccc(Cl)c(CN3CCC(C(=O)NC4CCCC4)CC3)c2)c1 210630401 BEMHXXTYUFFZNQ-UHFFFAOYSA-N 455.002 4.567 0 1 JJAF O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Cl)cc3)CC2)cc1 213935119 HXCCEUPPAFZYCP-UHFFFAOYSA-N 459.977 4.501 0 1 JJAF N#CCc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1 224623586 AKDUKGAYVCTXHK-VWLOTQADSA-N 476.479 4.966 0 1 JJAF Cc1nc(-c2nnc3n2C[C@@H]2CC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)cs1 226100166 JUMJDQUEHOPYEX-IINYFYTJSA-N 453.877 4.742 0 1 JJAF CN1CCN([C@@]23CCN(CCCN4CCCC4)[C@@H]([C@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 299845270 XDNMXFOPOWWVEK-MHMZCNEJSA-N 486.748 4.894 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 299874082 AUUKZHCKVSFURZ-DANFDKMISA-N 450.538 4.651 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)ccc1Cl 586963964 SLDDISZFYRIATQ-UHFFFAOYSA-N 451.861 4.765 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4c(O)c(Br)ccc4[nH]3)cc2cc1Br 586999191 VCGBHTSGOOXTLQ-UHFFFAOYSA-N 480.112 4.966 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc-2[nH]1 587091052 GTOFWONONSINQT-UHFFFAOYSA-N 484.360 4.644 0 1 JJAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@@H]1CC[C@@H]2C(=O)CO 587216152 UDGAUPLYMJAPTR-BVQXBGKUSA-N 457.614 4.664 0 1 JJAF CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(Br)cc21 587324702 SUMXEBOFCSOYKH-XUZZJYLKSA-N 482.305 4.915 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(Br)c(Cl)cc12 587681629 QNAQSICAMDDNTN-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587684653 ZKKZEJZCOCICBT-ASSNKEHSSA-N 497.250 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=CN(C)C(Br)=C2F 587738134 KFUMOMAPOZGXBC-KWKYVRJSSA-N 454.540 4.877 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2nccc3ccccc23)(c2nccn2C)N1 587754229 KZTMBCIKKXNWBH-FATZIPQQSA-N 451.343 4.696 0 1 JJAF COCOc1ccc([C@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587771682 CJRDZOISXXGENP-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(OCC(=O)O)cc2)N1 587798163 XSSHXVXEZFVOFV-OYLFLEFRSA-N 470.338 4.878 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587860584 YCLOBTUJEMFUBK-CBKSTNSXSA-N 487.391 4.878 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@H]1c1cccc2[nH]nc(I)c12 962378398 YIHYJCTUDPNQBN-LJQANCHMSA-N 474.371 4.715 0 1 JJAF COC(=O)c1ccc([C@@]2(CCC(F)(F)F)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1 962577958 ZJHKXIZACFRRIM-WNSKOXEYSA-N 451.485 4.953 0 1 JJAF Cc1nc(SC[C@@]2(c3ccccc3F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)nc(O)c1C 962765093 MBDLZEAAFMXIRJ-AUSIDOKSSA-N 491.510 4.620 0 1 JJAF Cn1ncc2cccc([C@H]3c4[nH]c5ccccc5c4C[C@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963013254 JOCPOXMFIFIOOI-RDGATRHJSA-N 484.943 4.949 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3[C@@]3(C2=O)c2c(F)cccc2C[C@@H]2CCCN23)cc(OC)c1OC 963103427 LIEGUHKBQQINHM-SGLFEJPPSA-N 489.543 4.818 0 1 JJAF COc1ccc(-c2ccn3c(-c4cc(OC(F)(F)F)ccc4-n4cncn4)nnc3c2)cc1OC 1857617710 OSWGAEVEQRKLAD-UHFFFAOYSA-N 482.422 4.560 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1CC=CCC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 1857653847 HCIFWGXSVGTPAA-ISPBHWPVSA-N 475.651 4.652 0 1 JJAF O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1CO 1857753227 TWWACKYYMCKTMP-UHFFFAOYSA-N 481.474 4.903 0 1 JJAF COc1cc2c(c3ccc(O)cc13)OC[C@H]([C@@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)[C@@H]2O 2356733528 BQSFWXRYGTXURL-UOOXCUFBSA-N 478.541 4.660 0 1 JJAF CCOc1ccc2c(c1)[C@H](N(CCN1CCOCC1)C(=O)Nc1ccccc1)CC(C)(C)O2 20725637 VLSBBKVPBWHISE-HSZRJFAPSA-N 453.583 4.554 0 3 JJAF COc1ccc([C@@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130084 DCJDXMSHKICRCG-QABMSTFYSA-N 497.570 4.590 0 1 JJAF biogenic COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)cc1OC 4054140 MPLKYFZYSLOYEU-UKILVPOCSA-N 482.939 4.947 0 1 JJAF c1ccc2c(c1)CC[C@H]2NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802614 OPCBJKMFFMUBPI-HHHXNRCGSA-N 454.622 4.670 0 1 JJAF O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)[C@H](CO)c1ccccc1 14956710 RQKWSRPCERDXMK-RUZDIDTESA-N 463.537 4.995 0 1 JJAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3ccccc3F)CC(=O)N12 15954120 VGXHTLYWSMTUNU-NAKRPHOHSA-N 467.544 4.543 0 1 JJAF biogenic CCOC(=O)C[C@@H]1CCc2ccc(NC(=O)c3ccc(C(=N)NCc4ccco4)cc3)cc2C1 27406506 URGNLRCCZARQSR-GOSISDBHSA-N 459.546 4.705 0 1 JJAF COc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2Cc2cccs2)cc1 72104274 LTYXGNHXKMKEOW-ISJGIBHGSA-N 464.566 4.704 0 1 JJAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)OCC(C)C)(c2ccccc2)c2ccccc2)n1 72171903 IPOVYLUROCXWIB-QHCPKHFHSA-N 478.545 4.721 0 1 JJAF CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1 73157255 VDMXZGKUBLMTCJ-UHFFFAOYSA-N 478.499 4.527 0 1 JJAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82086010 GVDFOMYOCORDCI-HXUWFJFHSA-N 472.010 4.695 0 1 JJAF O=C(CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 84671545 LILZTFBVEZLTID-UHFFFAOYSA-N 454.372 4.950 0 1 JJAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)cc1 95873978 SORQUOGGBYJUHP-HZFUHODCSA-N 474.576 4.566 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@H]3C[C@]3(c3cccc(C(F)(F)F)c3)C2)n1C 101638824 XSNMDMSHDAOPPM-PGRDOPGGSA-N 477.556 4.943 0 1 JJAF Cc1c(S(=O)(=O)Nc2cccc(C(=O)OC[C@@H]3CCOC3)c2)sc2ccc(Cl)cc12 114592937 SDTHLKRTGUZOBQ-CQSZACIVSA-N 465.980 4.857 0 1 JJAF Cc1c(N(CCC(F)(F)F)S(=O)(=O)c2ccc(-c3nnn[nH]3)cc2)sc2ccccc12 115232699 APTJDAWYEDEPHT-UHFFFAOYSA-N 467.498 4.538 0 1 JJAF CC(C)Nc1nc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cs1 118411189 PFOSIFILBDNBFJ-LJQANCHMSA-N 483.548 4.878 0 1 JJAF O=C(O)C[C@@H]1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1 169202011 GAFYPQKQPDKGNE-INIZCTEOSA-N 460.456 4.636 0 1 JJAF CCOC(=O)[C@@H]1C(c2ccccc2)=NC(N)=N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 169688727 PMNPXXJWQCKQNM-ILBGXUMGSA-N 491.975 4.966 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169695884 NIDGMTMZMPZFNW-IZZNHLLZSA-N 490.556 4.564 0 1 JJAF CC(C)Oc1ccc(Nc2nc(=O)n(Cc3ccccc3)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200514554 CRXFJQFRHPYGEW-UHFFFAOYSA-N 494.954 4.825 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@@]21N=C(N)N(Cc2ccccc2)C1=O 201237750 KBGREOXGBNCBTQ-KEEXFBPLSA-N 484.575 4.572 0 1 JJAF Cc1sc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc2c1Br 223667055 WLVCVEDCEFLAPC-INIZCTEOSA-N 454.397 4.806 0 1 JJAF CCN(C[C@H]1[C@@H]2COC[C@@H]21)c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12 261163858 RIOQPDBKEDIREW-NNZMDNLPSA-N 469.607 4.685 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(C(F)(F)F)c2[nH]1 586935237 GZUBMLAUSFIQNI-INIZCTEOSA-N 457.543 4.971 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(C(F)(F)F)cnc2[nH]1 587107293 IIHCEGSDQUKRDF-ZDUSSCGKSA-N 464.391 4.521 0 1 JJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(C2CC2)n1 587230794 ZPACXMMDVCTTFG-UHFFFAOYSA-N 468.867 4.941 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587410592 YOIRFUXVCKBNKZ-ZQSLEGLSSA-N 455.510 4.893 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)N4[C@H](C)CCC[C@H]4C)c4ccccc14)[C@@H](C2)C3=O 587435023 CTVFHLYKSTVUEL-ASSWVGAFSA-N 458.558 4.928 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F 587559640 YJCGWJOQTOPQRX-AUSIDOKSSA-N 475.469 4.525 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@]3(CC[C@H]2C1)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587591158 DVLLJBGYBQFILG-APTCDMJNSA-N 451.519 4.760 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn([C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 587664828 FNASGSBKFMYMPH-HXUWFJFHSA-N 483.634 4.535 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2cccc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587682632 USQUPJNGSWZUQO-JGRMJRGVSA-N 485.191 4.938 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(I)n[nH]c3c2)N1 587732102 KTVFVOAIMABZAH-VPTHRUTESA-N 486.126 4.693 0 1 JJAF Cc1cc2c(nc1[C@@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)OCCN2C(=O)C(C)(C)C 587773163 JRJCPRMPSLZNKR-ZUOKHONESA-N 476.390 4.687 0 1 JJAF COc1ccc([C@]2(CCC(=O)CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587811979 YDGIOYYQJOAVBC-PSLXWICFSA-N 478.358 4.589 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSCC(=O)O)(c2ccc(Cl)cc2)N1 587843425 HZTTZEPTKRMVIR-WYRIXSBYSA-N 458.780 4.837 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(Br)c(Br)[nH]1 587867341 WZVVZKFTLMMVRN-UHFFFAOYSA-N 494.065 4.514 0 1 JJAF Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3sccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653823821 JSSHGTSNQIVNBZ-CHHKLKOWSA-N 495.641 4.818 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cn(-c3ccccc3)nc2-c2ccncc2)N1 962632217 LEKHTQXQHGTBBJ-GMAHTHKFSA-N 480.446 4.521 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)O)N1 962919382 ASZCMXHELGBHGA-BHBYDHKZSA-N 495.531 4.973 0 1 JJAF COc1cccc([C@]2(CCC3OCCCO3)NCCc3c(Cl)cc(Cl)cc32)c1OC 963114468 TXQUCAKCEKUYRZ-QHCPKHFHSA-N 452.378 4.943 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1ccc(C(F)(F)F)n1C)N(C(=O)c1ccccc1N)CC2 963144423 SILGYNHIHFGOEA-DEOSSOPVSA-N 473.495 4.605 0 1 JJAF COc1ccc2c(c1OC)[C@]1(CCN(CCc3ccccc3)C[C@@H]1C)N(C(=O)c1ccccc1N)CC2 963145690 UYGWPVOERMKLBT-WKRVVKTRSA-N 499.655 4.764 0 1 JJAF COc1ccc([C@]2(c3c(Cl)ncnc3Cl)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963607796 KIPKHBPMUFZCCZ-NPMABZOXSA-N 460.361 4.635 0 1 JJAF O=C(c1ccccc1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772584546 SXFYWVBYZTXUFW-LTYUUCNLSA-N 454.614 4.611 0 1 JJAF O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cncnc23)c(F)c1 1857574757 YUVVZEHBMXMOCY-UHFFFAOYSA-N 464.762 4.691 0 1 JJAF Cc1ccc(C(=O)Nc2cccc3c(-c4nc(Nc5cnn(C)c5)ncc4C)c[nH]c23)c(C)n1 1857589670 ZWZPVJXSWZWJLP-UHFFFAOYSA-N 452.522 4.675 0 1 JJAF CCOC(=O)[C@]1(Cc2ccc(F)cc2)CN(c2ccccc2)Cc2nnn(Cc3cccc(F)c3)c21 1857648653 FOWOFPWUGNDPAC-MUUNZHRXSA-N 488.538 4.668 0 1 JJAF Cc1ccc([C@H](CCN2[C@H]3CC[C@@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2=CCOCC2)s1 1857650670 VYCGYZCEQZLXNE-KIHHCIJBSA-N 497.709 4.842 0 1 JJAF CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1 1911583521 JLQMBEWNDJCPLV-UHFFFAOYSA-N 498.587 4.991 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@]2(C)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356513218 WCVBRPGPJFNAQE-DSCJVHFNSA-N 484.589 4.546 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)CC[C@H](O)C(C)(C)OC)c3O)O2)ccc1O 2356533518 IPSAJBVTBHIOPK-URXFXBBRSA-N 486.561 4.573 0 1 JJAF CC(=O)O[C@@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2 2356684459 PYGYDHKOAZZNKD-YCPPWQQJSA-N 488.665 4.513 0 1 JJAF COC(=O)CN1CC=C(CCC=C(C)CCC=C(C)CCC[C@@H](C)C[C@@]2(O)C=C(C)C(=O)O2)C1=O 2356795517 MDKQSRHDWPBCFX-DFHRPNOPSA-N 487.637 4.769 0 1 JJAF Cc1ccc([C@H]2C[C@@H](n3cc(COC(=O)c4ccccc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1 61923961 KETKPRGXQREOJN-JCYYIGJDSA-N 488.632 4.873 0 3 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCc2ccccc2OC)c1 4204821 JJINICVDAXVSHR-XNMGPUDCSA-N 474.557 4.901 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 4208509 REOBTSXGVRWZNK-JZWVFAODSA-N 499.995 4.566 0 1 JJAF Cc1cc(O)c2c(c1)[C@@H](c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@@](C)(O)C4)c1cccc(O)c1C2=O 5351485 CRFFDOCRZLJJLO-HLADLETHSA-N 496.515 4.575 0 1 JJAF biogenic COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 13677364 ZZFIFEVVRSMBSF-UHFFFAOYSA-N 455.602 4.599 0 1 JJAF NC(=O)Cc1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)O)c12 13758439 RMLGAGWBUQOFMZ-UHFFFAOYSA-N 454.526 4.566 0 1 JJAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NN1CCCCCC1 13776500 UVCYUMJOUAVORG-NQDKFOQASA-N 492.664 4.927 0 1 JJAF CCCN(c1cc(/C=C\[C@@H]2C[C@@H]2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O 14961915 ATBRTKCWBKAENR-SGKWMDOXSA-N 494.661 4.998 0 1 JJAF O=C(O)CCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28237491 FJCNCSQFBAAJNR-QHCPKHFHSA-N 455.489 4.577 0 1 JJAF CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@H]3C(CO)=CC[C@H]4[C@@H](CC[C@@]4(C)O)C3(C)C)[C@@]2(C)CC[C@H]1O 28647090 WWNUXCFWCRMYCN-JBKJKENZSA-N 492.741 4.994 0 1 JJAF NC(=O)N1CCC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 40827924 NGZFECHQBATTIB-DEOSSOPVSA-N 456.428 4.774 0 1 JJAF COC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1 40975424 RMQURPVWFQWESL-UHFFFAOYSA-N 488.563 4.881 0 1 JJAF COc1ccc(Oc2nc(NCc3ccco3)nc(N(C)CCc3ccc(OC)c(OC)c3)n2)cc1 82067111 HHAWDXNOUVDMAD-UHFFFAOYSA-N 491.548 4.574 0 1 JJAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2[C@H]1C[C@H]3F 95584305 ZXMRGATUZMUIQI-ISKFKSNPSA-N 457.480 4.807 0 1 JJAF CO[C@@]1(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@]1(O)OC 95616229 MGKMRLCEVNKWSE-UIOOFZCWSA-N 476.916 4.602 0 1 JJAF Oc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(O)ccc32)NCCCCCN1 96923668 ATMPFMXBQPJDIA-UHFFFAOYSA-P 458.606 4.857 0 1 JJAF CCN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2C[C@]1(C)Oc1ccccc12 100300050 ZEPVKDYIVFBXQS-AZIXZEHSSA-N 454.570 4.976 0 1 JJAF O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@@H](CO)c1ccccc1 101410017 NSGWHFJPPBUEBV-VWLOTQADSA-N 463.537 4.946 0 1 JJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)C1=O 101689405 PCMSFULZRABYAR-YLJDVJNMSA-N 468.553 4.770 0 1 JJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc(Br)c1O 104082907 OKDTZQPGQIONCD-VLIAUNLRSA-N 492.366 4.694 0 1 JJAF CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(-c2nnn[nH]2)cc1 115230941 QGRIBDGGJVKUFP-UHFFFAOYSA-N 492.424 4.839 0 1 JJAF Cc1cccc(N2CCN(C(=O)c3cccc(-n4c(O)c5c(c4O)[C@@H](C)C=CC5)c3)CC2)c1C 169691615 KZNYMRJIWJEMEH-IBGZPJMESA-N 457.574 4.684 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695249 QLVFSDDQDUQTQP-DNQXCXABSA-N 477.582 4.939 0 1 JJAF COCC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1cc(C)no1 169727867 HYRFYFYYEODIAP-YUXAGFNASA-N 488.375 4.788 0 1 JJAF COc1cc(OC)cc(N(CCC2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204150544 AYJLMQKFNIMDMS-UHFFFAOYSA-N 472.593 4.575 0 1 JJAF CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O 205283619 FNGNIXHKDPOZRM-UHFFFAOYSA-N 494.430 4.689 0 1 JJAF Cc1nc2ccc(N(C)C(=O)Cn3nc(-c4cccc(Cl)c4)c4ccccc4c3=O)cc2o1 215873957 RMNQRSAGJVUIBD-UHFFFAOYSA-N 458.905 4.830 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(OCC)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 221606044 NLYGFTSQOACIJM-ONBPZOJHSA-N 476.504 4.539 0 1 JJAF CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 473128107 YJSPSLIZUIOLBQ-YHDXOSERSA-N 460.567 4.501 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(Br)c(O)c3[nH]2)ccc1Cl 586962812 AWNHXOOOKBCUSB-UHFFFAOYSA-N 492.786 4.816 0 1 JJAF Clc1ncc(I)c2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12 587007762 QXTSPVVKJJUBFW-UHFFFAOYSA-N 474.487 4.522 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(C)(C)C)nc4[nH]3)ccc2s1 587033761 MEIWNALHRKEEBP-UHFFFAOYSA-N 466.563 4.802 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(CCc3nnc(-c4ccc(Cl)cc4)o3)nc2c1 587077098 QSWJCXYYBWLARZ-UHFFFAOYSA-N 475.730 4.991 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(F)c(Br)ccc2[nH]1 587181046 LZYUZXGFVNKDHB-SSDOTTSWSA-N 463.092 4.904 0 1 JJAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587203772 UDOPTPXRDYEXHE-AWEZNQCLSA-N 475.345 4.523 0 1 JJAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587231002 LHPHRQHZZALQRI-QZTJIDSGSA-N 488.510 4.870 0 1 JJAF Nc1cc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)ccc1CC(=O)O 587249057 FLMMXLZKHGJVSD-UHFFFAOYSA-N 472.398 4.849 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331383 PKPGNOCNYOFWJB-WIOPSUGQSA-N 468.864 4.571 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CC[C@@]4(C)[C@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@@H]54)C1=O)[C@@H](C2)C3=O 587447277 OZYFBDDUVSTSNK-NTQTYBFGSA-N 462.586 4.972 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cccc(I)c1)CC2=O 587469527 ADPFDIXPTBPETA-QFIPXVFZSA-N 494.325 4.763 0 1 JJAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587518686 NFQWTJOGQZMAAB-GJDOKZOISA-N 459.586 4.745 0 1 JJAF COc1ccc(Br)c2c1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550130 ZZAGQOOFEKSYAP-NFBKMPQASA-N 453.288 4.967 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587558413 RVXLLBLLFXGERT-DHLKQENFSA-N 452.434 4.652 0 1 JJAF CC1(C)CC(=O)C([C@H](c2ccccc2)c2cc3c(O)nc(O)nc3nc2-c2ccccc2)C(=O)C1 587561330 GPPQKVXBCFKKFI-JOCHJYFZSA-N 467.525 4.809 0 1 JJAF O=C(O)c1ccc2c(c1)C1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(C(=O)O)ccc1-2 587612806 WNTYJHAJILWPCK-HSZRJFAPSA-N 480.428 4.674 0 1 JJAF O=C(Cn1nc(C(F)(F)F)cc1C1CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658302 KNCZIUKHTPEFIU-UHFFFAOYSA-N 456.399 4.636 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccccc3Cl)c(=O)c3ccccc23)c(O)c1 587665351 LDDGSLYMEWRWDY-UHFFFAOYSA-N 477.948 4.988 0 1 JJAF CCOc1ccc(-c2nn(-c3cc(C(=O)OC)ccc3F)c(=O)c3ccccc23)cc1OCC 587671399 NYJOVTJLPYSVPP-UHFFFAOYSA-N 462.477 4.776 0 1 JJAF COC(=O)c1cc(Br)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587676797 FVINDGHZCCMEFJ-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1 587698449 VKCQYEQMZHQFKL-FPTDNZKUSA-N 483.809 4.576 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587801954 IUVPTUMTPFXZRR-ZLOXQWCVSA-N 451.343 4.703 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nc(C(F)F)c(Cl)c1C1CC1 587868832 ULIYNDYOIURJFV-UHFFFAOYSA-N 475.805 4.978 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)NC2CCCCCCC2)cn1 587873194 WMRQQANQWQLLRK-UHFFFAOYSA-N 472.586 4.863 0 1 JJAF CCc1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)cc1 587956618 HDUFRSNAKXAPMU-UHFFFAOYSA-N 463.559 4.750 0 1 JJAF O=C(O)[C@H]1Cc2cnccc2[C@@H](C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471292 CWRHBTBILXUAKB-YADHBBJMSA-N 468.431 4.945 0 1 JJAF O=C(O)c1ccccc1-c1ccccc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634581 KHCDRTHHFYLXFG-RXVVDRJESA-N 457.404 4.639 0 1 JJAF CC(=O)Oc1cccc([C@@]2(c3cccc(F)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962728202 CVCRAVRJMHQEBT-ISKFKSNPSA-N 457.423 4.689 0 1 JJAF CC(C)c1nn(C)c2c1[C@@]1(NCC2)c2ccccc2C(=O)[C@H]1c1ccc(Br)cc1 962922932 SGPPUWKBKDTALU-HYBUGGRVSA-N 450.380 4.675 0 1 JJAF C[C@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962952734 IMUTUWQYZLQZIG-WAIKUNEKSA-N 454.533 4.972 0 1 JJAF COc1cccc2cc3c(nc12)[C@](c1ccccc1OC(C)=O)(c1cccnc1Cl)NCC3 963062079 WDHRIRTZFLVQOP-SANMLTNESA-N 459.933 4.655 0 1 JJAF O=C1c2ccccc2[C@]2(NCCc3ccc(O)cc32)[C@@]1(Br)c1ccc(Cl)cc1 963343745 WGOYTZUQEHGKCD-DHIUTWEWSA-N 454.751 4.922 0 1 JJAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963830515 BPWOEXZVKDRYRA-LJAQVGFWSA-N 465.553 4.801 0 1 JJAF CC(C)N1CCC[C@@]2(C1)c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963914665 JBFWTESYFJDWKD-XMMPIXPASA-N 455.006 4.528 0 1 JJAF COc1ccc(NC(=O)N(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1 1772594044 DNBSUQSPTAHHNH-UHFFFAOYSA-N 480.561 4.787 0 1 JJAF C[C@H](NC(=O)C(F)F)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772619675 ZNSIZHQNFVOQTM-YWZLYKJASA-N 450.476 4.721 0 1 JJAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356538956 XMPORRMUVWJINB-UOPSNVMNSA-N 450.704 4.771 0 1 JJAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCCC2)O3)O1 2356631293 XRVGENGQAHGBFB-YWEHKCAJSA-N 482.573 4.676 0 1 JJAF C[C@@H]1[C@H]2[C@]3(CC[C@H]1C)CC[C@]1(C)[C@]4(C)CC[C@@H]5C(C)(C)[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@@]21OC3=O 2356714768 JFHBSJAGBQCWDN-MASCVBRMSA-N 486.693 4.914 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)cc1OC 767859 NVSNTDHPHHJRHA-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccccc1Cl 3648375 REQRTUQAMUXWKM-UHFFFAOYSA-N 470.959 4.646 0 1 JJAF COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCC(C)CC1 3987600 JNLFLPPNFADZFN-UHFFFAOYSA-N 451.542 4.597 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccsc2)cc(OC)c1 4209257 GFVFLUXQWVYJPO-JTHBVZDNSA-N 470.978 4.869 0 1 JJAF C[C@H](O)c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442105 TVDZDDMXQYLRJJ-IFXJQAMLSA-N 451.416 4.951 0 1 JJAF CCC[C@H](CN(C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794824 YVUXOPDXAAKCAJ-MRXNPFEDSA-N 460.424 4.547 0 1 JJAF CCCC[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1 28360658 NMXQSPUYSZKXOQ-OFNKIYASSA-N 452.595 4.987 0 1 JJAF COC(=O)C[C@H](c1cccnc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccc(Br)c1 34987503 FEDGSONKMDUYSF-IRLDBZIGSA-N 461.400 4.920 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCOc2ccccc2)n1 45169100 GMQIUNCUPQJSPN-DEOSSOPVSA-N 487.629 4.677 0 1 JJAF O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 45202514 RJBZFUVXLROVEV-UHFFFAOYSA-N 464.009 4.684 0 1 JJAF COc1ccc(C(=O)C2CCN(C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1 49034900 NRJOGQSIFAHXIH-OAQYLSRUSA-N 458.558 4.664 0 1 JJAF Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21 49125541 AXQBEPVIJABGNW-GDLZYMKVSA-N 487.552 4.636 0 1 JJAF O=C(NC1=C[C@@H]2N=CC[C@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 58669336 MEONWLWQWOSJIM-JOGPZLGXSA-N 464.629 4.851 0 1 JJAF CN1CCN(CCCN2CCC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 73197982 SCRWMWINBILFRQ-HWOSFROGSA-N 486.748 4.894 0 1 JJAF O=C(COc1ccccc1)O[C@H]1CCCC[C@H]1n1cc(CN2CCC(c3ccccc3)CC2)nn1 82159571 IONQZMBQFUXKJS-SXOMAYOGSA-N 474.605 4.764 0 1 JJAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1)C(=O)O 84653543 CUPFPPXALAWTAW-IBGZPJMESA-N 454.483 4.673 0 1 JJAF investigational COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CCN(CC2CC2)CC1 95865126 AFMMXWRCEGGUEL-SANMLTNESA-N 477.624 4.619 0 1 JJAF COc1ccc([C@@H](Nc2ccc([C@]3(C)NC(=O)c4ccccc4N3)cc2)c2nnnn2C(C)(C)C)cc1 96909896 WROGDWIZWOMTAW-YWEHKCAJSA-N 497.603 4.666 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1c(F)cc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 143883014 YWRLVPSPYRKTAX-UHFFFAOYSA-N 467.468 4.962 0 1 JJAF CC1(C)c2[nH]nc(Nc3cccc(C(F)(F)F)n3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 147500131 LFMULEUNOKNNHA-ZBFHGGJFSA-N 456.472 4.884 0 1 JJAF COc1ccc(CN2CCN([C@@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)cc1OC 169332506 RMRZSLATISWEPA-RRPNLBNLSA-N 467.009 4.950 0 1 JJAF NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ncccc3-4)cc2)CC(O)(C2CC2)C1 169703889 CMDBZDYAVRNJFJ-UHFFFAOYSA-N 450.542 4.718 0 1 JJAF C[C@@H]1CC[C@H]([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)N1 206068847 BJQJOYNOELTEHJ-CHVDNLQBSA-N 498.002 4.625 0 1 JJAF CN(C[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)c1nc(N)c2ccccc2n1 253683790 DNRKEYRKRDWWJT-MXVIHJGJSA-N 489.645 4.586 0 1 JJAF COc1ccc(-c2nc3c(C)nc(C)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947892 HYMMYBPFGCKJKI-UHFFFAOYSA-N 487.379 4.814 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(F)c3[nH]2)cc1 586949706 XEVBMWKYBWCUIO-UHFFFAOYSA-N 471.510 4.586 0 1 JJAF Fc1c(Br)cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1F 586969112 GPVXQYIGVDEARF-UHFFFAOYSA-N 467.251 4.675 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(Br)ncc(F)c4[nH]3)cc2)c1C(F)(F)F 587115118 OGZBBUDZEDTBPT-UHFFFAOYSA-N 498.234 4.908 0 1 JJAF CC1=C(c2ccc3nc(-c4ccc(F)c(-c5ccc(C(=O)O)c(F)c5)c4)[nH]c3c2)NNC(=O)C1 587138773 VHESYFZFRRCPKH-UHFFFAOYSA-N 460.440 4.629 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587150706 DUSRIOGXIMMGDC-HOTGVXAUSA-N 455.486 4.922 0 1 JJAF O=C1C[C@@H](c2cc3nc(Cl)nc(N4CCOCC4)c3s2)Oc2c1ccc1c2CCCC1 587535019 HGNARJYXFPVZEP-SFHVURJKSA-N 455.967 4.767 0 1 JJAF Cc1cc2c(nc1[C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)OCCN2C(=O)C(C)(C)C 587597529 VMYVSLZYSABHGD-RDPSFJRHSA-N 474.513 4.570 0 1 JJAF O=C(O)c1ccoc1COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587614534 CESLRYNIACPMKR-RDGATRHJSA-N 458.422 4.965 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1Br 587676964 JJDMBTGOSBOKBO-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF COC(=O)c1cc(Br)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587677100 GSOMXCRKZZJZDT-VVVCHXIZSA-N 457.137 4.761 0 1 JJAF Cc1cccn2c(Br)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)nc12 587685179 SIQDUSIQZFNMGA-MEBBXXQBSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)(c2cc3ccccc3oc2=O)N1 587738992 FKTRNRCJLBSRTP-CZHFBYBJSA-N 457.343 4.548 0 1 JJAF COC(=O)CCc1c(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccn12 587765712 DTXNMNMQXXAPKK-JCQPUDPBSA-N 459.359 4.879 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587839816 IRPOPDVVSNZZIF-IVZQSRNASA-N 477.399 4.733 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(OC)c(OC)cc1OC 587865211 XLAMSBQLLBSCTH-UHFFFAOYSA-N 450.413 4.682 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(Cc3cccc4ccccc34)c2OC)c(O[C@@H]2CCOC2)c1 587925732 TYFCMQWAWSVAAK-JOCHJYFZSA-N 473.525 4.890 0 1 JJAF CCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653786559 WDHKICAITDSGBC-LJQANCHMSA-N 456.550 4.831 0 1 JJAF COC(=O)[C@H](C)Oc1ccc(Br)cc1[C@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962714357 OIYNMDXTTUVVSV-GZWGPKMKSA-N 494.426 4.982 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)CC(=O)c1ccsc1 963073792 NTIKRYWNMWJQJA-DYLHXGEVSA-N 498.601 4.715 0 1 JJAF Cc1cc(C)c([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1C(=O)O 963441154 ASOVJAPLZOBUJC-ZCYQVOJMSA-N 468.509 4.724 0 1 JJAF Cc1cc(-c2cnn(Cc3ccccc3)c2)cc([C@@H]2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1 1772583987 ZMMWAYLSGNDHBJ-OAQYLSRUSA-N 454.578 4.778 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772585925 HBSNNSVWXZBHJG-GOSISDBHSA-N 497.976 4.700 0 1 JJAF Cc1nc(Nc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1 1772613535 YTCPGIQPAHCLSI-UHFFFAOYSA-N 458.595 4.543 0 1 JJAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CC[C@H]2CCCC[C@H]2C1 1772634432 BAKMTPXQGKHFTQ-MJGOQNOKSA-N 456.537 4.802 0 1 JJAF CCCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2[nH]c(=Nc3ccccc3)sc2n1 1857649737 KRPMPMDUXXLBHH-UHFFFAOYSA-N 486.667 4.811 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356400104 QHXRECDJMISLNM-GOVDHIBUSA-N 474.726 4.939 0 1 JJAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 20240707 NHYVUVPQXQKFDX-UHFFFAOYSA-N 493.051 4.860 0 3 JJAF COc1ccc(CCNC(=O)c2cc([C@@H](NC(=O)OC(C)(C)C)C(C)C)sc2N)cc1OC 103126170 VYBZDXIVKCAWLL-FQEVSTJZSA-N 477.627 4.542 0 3 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)c1 4295999 JUYIENIXEADKIH-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2Cl)cc1 13217126 FBTOIROIHHRBQD-JOCHJYFZSA-N 465.864 4.889 0 1 JJAF CN(C[C@H](Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 27311023 YZCFQGJWMZCZCY-GOTSBHOMSA-N 473.554 4.978 0 1 JJAF COc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3=O)cc2)cc1 29416066 OFHULEDSGVTZDY-CYYJNZCTSA-N 458.514 4.890 0 1 JJAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 34581132 SLOJLKRVUQPACK-CTNGQTDRSA-N 456.550 4.665 0 1 JJAF Cc1ccc(C2=Nc3c(ncnc3S(=O)(=O)c3ccc(C)cc3)[S@](=O)c3ccc(C)cc32)cc1 34894705 ZSAZXSSEGBVAJZ-XIFFEERXSA-N 487.606 4.884 0 1 JJAF FC(F)(F)c1ccc2[nH]c(-c3cccc(-c4ccc(CNCCN5CCNCC5)cc4)c3)nc2c1 45301675 AGVZYFZBHCGWIO-UHFFFAOYSA-N 479.550 4.911 0 1 JJAF Cc1cc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)ccc1Br 45322515 GYWKQILBMIZDJU-UHFFFAOYSA-N 454.372 4.702 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(C4=NO[C@H](c5ccc(OC)c(OC)c5)O4)cc3)O2)cc1OC 48999345 JMWMUMIZJYQNAC-WMPKNSHKSA-N 492.484 4.535 0 1 JJAF C[C@H](Cc1nc2c(NCc3ccccc3)ncnc2n1CCCN1CCCC1=O)c1ccccc1 82178636 CDMOYKLMRBGSRL-OAQYLSRUSA-N 468.605 4.797 0 1 JJAF Cc1cc2c3c(c1)c(=O)c(C(=O)NC14CC5CC(CC(C5)C1)C4)cn3[C@H](c1ccccc1)CO2 95553122 XDQPQMJXYCIHPJ-ONYZCQJHSA-N 454.570 4.990 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(=O)C2CC2)CC1 95868831 JYIVRUAQVULTPQ-XMMPIXPASA-N 494.035 4.649 0 1 JJAF O=C(Cc1noc2ccccc12)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100637047 DLDHMNFVPVWZJA-SZPZYZBQSA-N 488.632 4.678 0 1 JJAF COC(=O)[C@H](C)CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1 115232519 SBPBWQLGTJVCJQ-CYBMUJFWSA-N 468.394 4.668 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]2(C)[C@H]1[C@H]1CC[C@H](C(C)(C)O)O1 118912475 LUXQAEBMESITRK-SVOAKQQSSA-N 490.725 4.701 0 1 JJAF O=C(NCCc1cccc(Cl)c1Cl)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167870885 ONFCUKBCFAFXEU-UHFFFAOYSA-N 456.373 4.519 0 1 JJAF C[C@@]1(C(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1(Cl)Cl 168454853 SVGUESWQUNJQFP-BAPGRXHISA-N 498.248 4.916 0 1 JJAF O[C@@H](c1ccccc1)[C@@H](c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 169330033 QCGVQLMMJMSKAD-FTJBHMTQSA-N 450.966 4.661 0 1 JJAF COc1cccc([C@@H]2[C@@H](C)C[C@@H]3CC(=O)N[C@@H](c4cccc(OC)c4)[C@@H](C)C/C=C/C(=O)N23)c1 169341442 PQYBFEBEHIYHIZ-PISYMVHNSA-N 462.590 4.826 0 1 JJAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Nc3ccccc3)s2)nn1 169698319 BMUOWDIPTKCCEY-UHFFFAOYSA-N 487.589 4.719 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CCCc1ccc(F)cc1 206935400 FSMJGFMVCVEXGV-HSZRJFAPSA-N 488.968 4.896 0 1 JJAF COc1c(C)cc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1C 207239927 YSUUUMYLQMWZMR-SFHVURJKSA-N 473.495 4.979 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cnc(Cl)c(F)c2)c1 224374193 OHLLBUFSMDTNKW-UHFFFAOYSA-N 496.848 4.516 0 1 JJAF CCOc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 299852018 MCGIZKFGDZYYTJ-SFHVURJKSA-N 483.590 4.592 0 1 JJAF O=C(O)[C@@H]1[C@H](c2nc3ccc(CO)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010340 JENGVEWQHLDMSS-PPZCWDAYSA-N 490.985 4.685 0 1 JJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(I)cc2[nH]1 587199032 WZRPYNKOOBODIL-UHFFFAOYSA-N 468.298 4.693 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587218865 LVTHTMFLPAVHDL-SFHVURJKSA-N 478.549 4.537 0 1 JJAF O=C(Cc1ccccc1)NCCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587228106 GBOVTBIXNALVSP-UHFFFAOYSA-N 464.363 4.806 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1OCCC1OCCCO1)O2 587378578 VXPOIQUOYOMSJQ-FQEVSTJZSA-N 462.340 4.578 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cc(C(=O)OC)cc(C(=O)OC)c3)o1)CC2=O 587482947 PGRHELMFZCBBEY-QHCPKHFHSA-N 464.470 4.884 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587506960 ZNPCMPHPMURYJO-HSZRJFAPSA-N 459.336 4.760 0 1 JJAF Cc1c(O)cc2c(c1O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C1=C(O2)[C@H](O)Oc2ccccc21 587536707 VXVNFFZSZOOSPR-FQLXRVMXSA-N 484.504 4.660 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Br)c(Cl)cc12 587547689 QVGDCRHAAGUZEJ-UWJYYQICSA-N 472.678 4.617 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1[C@@H](Cc1ccccc1)C(=O)O 587577833 PIOMKZIWFCJWGU-CHZKFRDHSA-N 455.466 4.765 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c3c(c2)OCCO3)N1 587678707 CVDAPVCLRAGTSX-VVVCHXIZSA-N 457.137 4.746 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587745587 WXVIRWWHMDKHHH-DMZKTXOQSA-N 463.347 4.543 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587771150 VTHVECPLBYCTHV-AUBMYDRESA-N 489.429 4.793 0 1 JJAF Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587850228 CZFGTJNQMZOFEM-LADRHHBVSA-N 478.387 4.529 0 1 JJAF Nc1cccc([C@]2(c3ccc4c(c3)OCCO4)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962691621 ACNSETCHZIBAMN-ZBLYBZFDSA-N 462.590 4.835 0 1 JJAF COc1ccc([C@@H]2C[C@]3(CCO2)N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)cc1 962925057 XUBQIGZQKXGYJI-KLJDGLGGSA-N 461.514 4.539 0 1 JJAF Cc1ccc(C(=O)OC2=C[C@]3(CC(C)(C)C2)N[C@H](C(=O)O)Cc2c3cnc3ccccc23)cc1 963230941 RDUFDGJFCPELKO-RBJSKKJNSA-N 456.542 4.898 0 1 JJAF CCOC(=O)CC[C@]1(c2ccccc2I)NCCc2c(OC)ccc(Cl)c21 963269936 MYDWIFBYDAYTPF-OAQYLSRUSA-N 499.776 4.686 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCOC[C@H]2OCc2ccccc2)N1C(=O)c1ccccc1 963452571 YEQCCWSBUVYEDX-LUXHBGHRSA-N 496.563 4.521 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccs1 1772602039 AHJHJVULSVKBEA-WGSAOQKQSA-N 454.665 4.859 0 1 JJAF COc1ccc2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(C(=O)c3ccc(C)cc3)[nH]c2c1 1857563186 UHSUCGBKLULDPN-UHFFFAOYSA-N 474.513 4.994 0 1 JJAF Cc1ccc2nc(C[C@@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@H]3CC(=O)O)[nH]c2c1 2356302677 NTWVQBREUNLXRF-FUHWJXTLSA-N 461.484 4.925 0 1 JJAF CC=C(C)C(=O)O[C@](C)(Cc1ccccc1)[C@@H]1Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356322016 OPKSJUHXJDOEND-LBNVMWSVSA-N 462.542 4.532 0 1 JJAF COc1ccc(NC(=O)c2sc(=O)n(Cc3cccc(C(F)(F)F)c3)c2C)cc1OC 61929249 LLTMUIPFQIJSOX-UHFFFAOYSA-N 452.454 4.555 0 3 JJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)[C@@H](O)C[C@]34C[C@@H](OC4=O)[C@]21C 72134119 MINFCKXAWKNBAP-ZOZHIQKYSA-N 486.693 4.628 0 3 JJAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]21 253986498 KFOFGJJUXVSXPN-HQOQDVMHSA-N 499.320 4.933 0 3 JJAF COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)N[C@@H]1CCCC[C@@H]1O 774989 MJGKJLDSSKBLLR-MSOLQXFVSA-N 489.341 4.952 0 1 JJAF CCN(CC)CC[C@@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(C)cc(=O)oc12 13830691 SYGVZHNOQSGBAN-SFHVURJKSA-N 453.535 4.711 0 1 JJAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(CC=C(C)C)ccc2c1[C@H](O)[C@H]1NC(=O)[C@@H](C)NC1=O 14855827 FAJDKWDVIHHSTP-XYHYBEPMSA-N 477.649 4.685 0 1 JJAF biogenic CC(=O)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 14959663 GLLJZAWLZCAMDT-UHFFFAOYSA-N 482.993 4.800 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCCC1 15953817 PCNMKGYXUKIFIX-QPPBQGQZSA-N 478.390 4.558 0 1 JJAF biogenic CCNCCN1CN(c2ccccc2)C2(CCN([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40899638 SPEMYEUTUHZLSU-AREMUKBSSA-N 460.666 4.550 0 1 JJAF COc1ccc2cc3[n+](cc2c1OC(=O)/C=C/c1ccccc1)CCc1cc2c(cc1-3)OCO2 58582476 UKFFJDSDZWEUTH-JXMROGBWSA-N 452.486 4.707 0 1 JJAF Cc1nc(-c2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)cs1 62225140 FGEZCXSLGZDZKQ-MHZLTWQESA-N 499.688 4.803 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 82066658 GXBXUVZGAFQHKJ-QZTJIDSGSA-N 479.581 4.784 0 1 JJAF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2)n1 82071313 QSLOHGGLXHFAHQ-NRFANRHFSA-N 477.611 4.751 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)COc1ccccc1)CC(C)(C)O2 82172200 DOVSNFZEXDMJSM-XMMPIXPASA-N 482.621 4.763 0 1 JJAF Cc1oc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2F)nc1-c1ccccc1 82175694 IXPHWUNXUCGCGB-SFHVURJKSA-N 457.509 4.615 0 1 JJAF Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12 84596913 GHLQEKCZCZRZDW-IZZDOVSWSA-N 490.007 4.835 0 1 JJAF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CNC(C)=O)[C@H]4OC(C)=O 84671816 VFLUYBVBDBMLDK-GLDHDPNSSA-N 461.643 4.646 0 1 JJAF C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1 84725489 IPKRPPJQWDGNHK-ONEGZZNKSA-N 462.550 4.558 0 1 JJAF C[C@@H](C(=O)NCc1cc(C2CC2)nn1-c1cccc(Cl)c1)c1ccc(CS(C)(=O)=O)c(F)c1 113488156 HBJMTEPLNQVIGA-OAHLLOKOSA-N 490.000 4.507 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccccc1C(F)(F)F 146088867 RNIFGIYFHLMKRQ-HNAYVOBHSA-N 463.500 4.543 0 1 JJAF CC(C)(C)C1CCC2(CC1)N=C(c1ccccc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1 169310579 MMHFHXDUOBOVSW-UHFFFAOYSA-N 489.616 4.655 0 1 JJAF Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(O)c(CCC(=O)O)c2)cc1 169329504 KEZXIGGDKNPGJU-UHFFFAOYSA-N 461.518 4.851 0 1 JJAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)F 169694961 PUPOXPGISMEVTO-UXHICEINSA-N 468.456 4.831 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](CO)(Cc5ccccc5F)C4)cc23)ccn1 219456257 ACVDMFXEKILBPM-RBISFHTESA-N 472.564 4.966 0 1 JJAF COc1ccc2[nH]cc([C@@]3(O)C(=O)N(Cc4ccccc4Br)c4ccccc43)c2c1 299834449 XZIQRGCBGFXKIY-XMMPIXPASA-N 463.331 4.722 0 1 JJAF Cc1csc([C@](O)(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)C(F)(F)F)n1 587094076 JKPNGGKMPPKWSY-CYBMUJFWSA-N 490.223 4.982 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(Cl)ccnc5[nH]4)c3n2)cnn1C 587129861 MLKJARLQEDJYGG-UHFFFAOYSA-N 468.899 4.928 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329836 MDXRULWELNEURF-REWPJTCUSA-N 462.445 4.802 0 1 JJAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344475 CRHNNNOMVBRQIG-BDYUSTAISA-N 464.489 4.970 0 1 JJAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344785 NQDFPSKJPPJPKM-KSCKTEMCSA-N 475.516 4.719 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)cnn1[C@@H]1CCCCO1)CC2=O 587473271 ZGJRNVCFRRDJBJ-MSOLQXFVSA-N 482.318 4.551 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC(=O)C[C@@H]3Nc4ccccc4NC3=O)cc1)CC2=O 587479737 CQTAOLXOKRVESK-MUAVYFROSA-N 499.567 4.987 0 1 JJAF C[C@H](Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br)C(=O)O 587542459 XZTBGAJXPIIGGC-UJOSWYDYSA-N 485.286 4.710 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ncnc1NCc1ccccc1 587552064 MVEZEEOGIOZVCF-XXBNENTESA-N 459.889 5.151 0 1 JJAF CN(C)/C=C1/N(C(=O)OC(C)(C)C)CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582238 KUDOQTZGPBORKF-GIIXSFLMSA-N 466.534 4.527 0 1 JJAF COc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1COc1ccc(Cl)cc1 587652197 XNKNCNMCVUZHSI-UHFFFAOYSA-N 455.297 4.979 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CO)OC=C2OCc2ccccc2Cl)N1 587699389 SIJPQQVQWXQNAD-MCMMXHMISA-N 480.761 4.936 0 1 JJAF COc1cccc(I)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587736509 ATDMBPYRMYXCCH-VVVCHXIZSA-N 476.127 4.825 0 1 JJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(I)c1O 587737924 IGIPVDMLBWYBMT-VPTHRUTESA-N 492.126 4.531 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587761630 BLJGQYYEKJRBKF-ZLOXQWCVSA-N 472.358 4.774 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2n(n1)[C@H](C(F)(F)C(F)(F)F)C[C@H](C)N2 587870632 FNDQWUYLSGSFCS-ZBEGNZNMSA-N 487.404 4.916 0 1 JJAF CC(=O)Nc1ccc(NC2=C[C@@]3(CCC2)c2ccccc2C[C@]2(C4CCC4)C(=O)NC(=O)N32)cc1 962675928 XFTKXLKBGGMLOM-NSOVKSMOSA-N 470.573 4.667 0 1 JJAF COc1ccc2c(c1OC)[C@H](Cc1c(Cl)nc(C)nc1Cl)N(C(=O)c1ccccc1N)CC2 963158991 UFJSKKCYRCDWTF-SFHVURJKSA-N 487.387 4.674 0 1 JJAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1)c1c(Cl)cccc1Cl 1772613005 QUFQSKVWPKIAIE-OAHLLOKOSA-N 465.278 4.707 0 1 JJAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnccc21 1772643025 WYAROKBDTRGMID-UHFFFAOYSA-N 496.489 4.590 0 1 JJAF CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 1857547251 XXKUQGKAHBPJIA-UHFFFAOYSA-N 459.594 4.957 0 1 JJAF CCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1 1857560185 NIENYVQCIJZKMD-UHFFFAOYSA-N 470.013 4.989 0 1 JJAF Cc1cccc(S(=O)(=O)Nc2cc(C(C)C)c3sc(NC(=O)C4CC4)c(C(N)=O)c3c2)c1 1857766404 VGNWQNISDMTHAF-UHFFFAOYSA-N 471.604 4.581 0 1 JJAF C[C@@H](CC[C@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356354493 KNFSIJCTWSWAOV-LEWDHGMISA-N 464.687 4.721 0 1 JJAF COc1cc2c(c(CC=C(C)C)c1OCC=C(C)C)O[C@@H]1COc3cc4c(cc3[C@]1(O)C2=O)OCO4 2356492270 ZIBCRIPVTQFOIK-UFHPHHKVSA-N 494.540 4.502 0 1 JJAF CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C)[C@H]13)[C@@H]2O 2356687573 SXBAXCRSULAGTP-PZZYPXMCSA-N 488.709 4.706 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4053561 NLMUMHMWVKKZCW-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCCCC1 15953505 YSKYLMZPKHKCIV-RCZVLFRGSA-N 492.417 4.948 0 1 JJAF biogenic Cc1ccccc1C[C@@](O)(CC(C)(C)c1cc(F)ccc1O)C(=O)Nc1ccc2c(c1)COC2=O 28526558 JRIIXIXSRVUNTB-MUUNZHRXSA-N 477.532 4.790 0 1 JJAF Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)n(C)n1 34048768 BTYKIQPZILZZIK-ZRDIBKRKSA-N 462.513 4.654 0 1 JJAF COc1ccc([C@H]2/C=C/CN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961651 JWVXSNPKIPVSDQ-JLEGMICCSA-N 460.505 4.975 0 1 JJAF C[C@H]1CC[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 36381640 BBPUCEWIGIUQLX-NZYDNVMFSA-N 477.830 4.647 0 1 JJAF COc1c(N2CC[C@@H]([C@H](C)NC3CCCC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71318716 LLSPDVCBZDPWSM-UONOGXRCSA-N 486.613 4.546 0 1 JJAF Cn1cc(CN2CCC(N[C@H](c3ccc(Cl)cc3)c3cccnc3)CC2)c(C(F)(F)F)n1 72103468 MUPKEJFLMHQPRN-OAQYLSRUSA-N 463.935 4.831 0 1 JJAF COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3C(=O)CC[C@H]3C(=O)O)c2)cc1 72315348 SSAOQHFAIIDNFH-QHCPKHFHSA-N 467.468 4.795 0 1 JJAF CCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1 73298535 LKTNMPJKOYDWSA-NOZRDPDXSA-N 494.035 4.855 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2ccccc2OCc2ccccc2)C1 82219667 PMQAZKHCIXDFOO-UPVQGACJSA-N 484.662 4.535 0 1 JJAF Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)o1 95563116 PDTBTUDQENZWSM-LICLKQGHSA-N 463.287 4.573 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95592873 JJRPHYKGPHREMD-JTTXIWGLSA-N 493.688 4.948 0 1 JJAF O=C([C@@H]1CCCN1C(=O)Nc1ccc(F)cc1)N1CCC(c2noc3cc(F)ccc23)CC1 95594662 XYPNYJPVRHQTTK-FQEVSTJZSA-N 454.477 4.509 0 1 JJAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccccc1 95701650 AOJFCTBUJGGREB-XXAUWVGASA-N 498.689 4.545 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)cc1 95875134 IXGVEWKPGNMDMZ-HZFUHODCSA-N 458.577 4.866 0 1 JJAF O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 100013703 CJHRPARPKUPGLW-QHCPKHFHSA-N 480.586 4.742 0 1 JJAF CC1(C)CCN(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c21 101668336 VCUKLUXLHVYSAD-MXDSDUJGSA-N 473.539 4.954 0 1 JJAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C[C@H](C)N1 117683750 JRVLCPFGZSZGRN-HOTGVXAUSA-N 460.561 4.559 0 1 JJAF Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)s1 142451631 AOZSMPRYQYZXQG-XZOQPEGZSA-N 491.078 4.667 0 1 JJAF O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1 215535583 IBKJTCAKTVORBE-INIZCTEOSA-N 469.341 4.732 0 1 JJAF CO/C=C(C(=O)OC)\C(C)=C/C=C/c1ccc2c(c1)O[C@]1(CO2)O[C@@H](C=C(C)C)OC1(C)C 238760789 UKZBFRLDRGPOEJ-RIDPXQBHSA-N 456.535 4.935 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@@](C)(CO)[C@H]2CC4)O1 257447358 IPZHIWYVRSTEKX-GDSPWNKGSA-N 472.666 4.775 0 1 JJAF endogenous,in-man O=S(=O)(N[C@@H]1[C@H]2CC[C@H]1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1 261157502 QGCMTZLAQQNVTP-WGRXDBETSA-N 474.051 4.783 0 1 JJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc(OC)c(OC)cc2OC)C[C@@H]1C 299875940 DURUDQQXFQXIRH-PWJBXEHMSA-N 452.507 4.593 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299878164 IMBWUWCETDKKEU-GZIQRIHMSA-N 483.447 4.995 0 1 JJAF Cc1ccc(NC(=O)c2ccc(CN3CCCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1 473248537 OMVOXDNRIIIPHG-UHFFFAOYSA-N 480.616 4.633 0 1 JJAF Brc1ccc2c(cnn2CCc2nc3cccc(I)c3[nH]2)c1 587002278 JLCXLBFDCSFVHJ-UHFFFAOYSA-N 467.108 4.522 0 1 JJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(OC(F)(F)F)cc(Br)c3[nH]1)C2 587247252 NRGDKFFTPBHXMC-SFHVURJKSA-N 456.262 4.576 0 1 JJAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587342941 QUDDTANZFINAKR-BDYUSTAISA-N 457.505 4.881 0 1 JJAF COC(=O)c1cccc2c1c([C@@H]1Oc3cc(OC)cc4c3C(=O)[C@H]1C4)cn2C(=O)OC(C)(C)C 587432662 YRSYUDFSNDTIPD-WAIKUNEKSA-N 463.486 4.708 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(I)c(OC)nc1C)CC2=O 587471946 NAGAPFKNQWHUNX-FQEVSTJZSA-N 467.303 4.542 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)cc1OC(C)=O 587539377 IDPNGHKZRMYABJ-OFNKIYASSA-N 485.286 4.792 0 1 JJAF COc1cc(Br)cc(OC)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540575 PJMLNACGCJOASY-KNQAVFIVSA-N 457.276 4.875 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1cc(I)ccc12 587572799 WVDUNUXFIDQBJL-UGKGYDQZSA-N 470.262 4.800 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccc(F)cc2)nc2ncccn12 587573307 VTCLTTVGWHSYBF-CPJSRVTESA-N 453.429 4.944 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccsc32)N1 587709341 LDMQWZKUKQUXRJ-ISRYQQMVSA-N 463.294 4.551 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587720511 RZPINDWCVIYXNV-SBKAZYGRSA-N 460.265 4.737 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(I)c2)N1 587740562 YKMWTMIAKZZVKX-BTDLBPIBSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H](NC(=O)OC(C)(C)C)C/C2=C\N(C)C)N1 587741266 GPTHIJNPJBFPNG-YRPNUYNYSA-N 482.438 4.840 0 1 JJAF CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587762074 CXAWMYWUBRJUKI-XCLFUZPHSA-N 458.331 4.574 0 1 JJAF CSc1nnc(COc2ccccc2C2=NO[C@@H](c3ccc(Cl)cc3Cl)C2)n1NC(C)=O 653696905 ZCNCLOCNAVHGGO-LJQANCHMSA-N 492.388 4.842 0 1 JJAF COc1cccc([C@@]2(c3oc4ccccc4c3N)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962969218 PYIPGFFMNFOZED-AVRWGWEMSA-N 484.886 4.846 0 1 JJAF CCN(C(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N)c1ccccc1 963135842 BYILPOFPQXCHPC-LJAQVGFWSA-N 487.600 4.643 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(C=C(c3cccnc3)CCC1)N(C(=O)c1ccccc1N)CC2 963149352 UQTXBBWJPUAALI-MUUNZHRXSA-N 455.558 4.842 0 1 JJAF COc1cc2c(cc1OC)C1(CCOCC1)CN[C@@H]2c1cc2cc(OC)c(OC)cc2nc1Cl 963195481 ZHIOPEAAYCHRHP-DEOSSOPVSA-N 484.980 4.663 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C[C@H](OC(C)(C)C)[C@@H]1n1cccn1 963841912 SJMALADUUCOVAN-MBEDWETNSA-N 483.609 4.852 0 1 JJAF CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1 1772607119 NIRLMVVCSRWKLO-FVQHAEBGSA-N 455.609 4.804 0 1 JJAF O=C(NCC1CC1)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1 1772656568 JAYAANRRXFKPJE-FQEVSTJZSA-N 473.602 4.590 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cncc(OC)c3)cc21 1857598417 ANZSBXBQBSMHBR-UHFFFAOYSA-N 478.552 4.996 0 1 JJAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cccc(Cl)c12 1857640477 WOHGFDGZPQJNLX-UHFFFAOYSA-N 450.926 4.657 0 1 JJAF CCOC(=O)c1cnc2ccc(OCc3ccc(NC4CCNCC4)nc3)cc2c1SCC 1857641068 MTFYKONVOGOKIM-UHFFFAOYSA-N 466.607 4.661 0 1 JJAF CCn1cc(-c2nc3ccc(OC)nc3[nH]2)c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc21 1857772216 UVCWRYFNTCIKNH-UHFFFAOYSA-N 486.528 4.865 0 1 JJAF COCCN[C@@H]1C[C@H](c2ccc(C(C)C)cc2)N2[C@@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 2356301078 ZBKGXIKKJZXXLW-HHPVDLARSA-N 475.633 4.872 0 1 JJAF Cn1c(=O)c2cc(NC(=O)NCCc3cccs3)ccc2n1Cc1cccc(C(F)(F)F)c1 61929504 AFANAZYQRRRSMI-UHFFFAOYSA-N 474.508 4.833 0 3 JJAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2 95570635 IVZSBMMDLHXJEA-RNAHPLFWSA-N 488.628 4.792 0 3 JJAF O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(=O)C1CC1)C2)c1cccnc1 13442718 PNXGVZZZOMWEKH-UHFFFAOYSA-N 465.962 4.575 0 1 JJAF CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1 13488665 QXXVYYCOLDXKKA-PNIUZAESSA-N 486.697 4.581 0 1 JJAF CCCCCC[C@H](NC(=O)c1ccco1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC 13782759 YUBVEMNMFILFJC-GMAHTHKFSA-N 470.610 4.665 0 1 JJAF C[C@H]1CCC[C@@H](N2Cc3c(n(CC(=O)c4ccccc4)c4cc(-c5ccccc5)nn4c3=O)C2=O)[C@@H]1C 13821997 QBVMXZNEVHDIEZ-WZOHSFFVSA-N 494.595 4.826 0 1 JJAF COc1ccc(-n2nc(C(C)C)c(CC[C@H]3C[C@H](O)CC(=O)O3)c2-c2ccc(F)cc2)cc1 27212148 GTYFHOQZYKMYHJ-UNMCSNQZSA-N 452.526 4.810 0 1 JJAF Cc1c(C(=O)NC[C@@](O)(C[C@]2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1 28824202 WKLXPIONPIEMBZ-DQEYMECFSA-N 471.523 4.888 0 1 JJAF CC(C)(C)OC(=O)N[C@H](/C=C1\CCCN(Cc2ccccc2)S1(=O)=O)Cc1ccccc1 40763254 HDSLUFVMHWNFLZ-SUFVQAABSA-N 456.608 4.632 0 1 JJAF COc1cccc([C@@H]2[C@H](C)C[C@@H]3CC(=O)N4[C@H](CC(=O)N23)C[C@H](C)[C@@H]4c2cccc(OC)c2)c1 66136681 JQAJBUSUMXSRCA-DBNMUNKISA-N 462.590 4.754 0 1 JJAF Cc1ncsc1C(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72186114 BBDDNZAXWCMDTL-HXUWFJFHSA-N 460.525 4.849 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCC(C)(C)N(C)C)co2)cc1 82073336 VTGMPIHEKFHSRJ-HSZRJFAPSA-N 485.625 4.789 0 1 JJAF Nc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82075468 CBWDNAQKGRFXMU-AREMUKBSSA-N 490.563 4.735 0 1 JJAF CNc1cccc(CCOc2csc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)c2)n1 84758368 YMYRFEUQHZOVAB-SFHVURJKSA-N 494.400 4.539 0 1 JJAF O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1 95581523 AOLNATCVTZBUKQ-UHFFFAOYSA-N 474.329 4.834 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95727667 AVFCLOVKAROERI-OUDXUNEISA-N 481.612 4.530 0 1 JJAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95877278 DTWGTGRILLYOKN-RLPBRSBZSA-N 494.682 4.532 0 1 JJAF O=C(O)c1cccc(N2C(=O)C(O)=C(c3ccccc3)[C@@H]2C(=O)c2ccc(Br)cc2)c1 104650623 UXAJPSPAOUAZHA-HXUWFJFHSA-N 478.298 4.715 0 1 JJAF NC(=O)c1cccc2c(N[C@H](CCN3CCCC3)c3cccc(Nc4ccccn4)c3)ncnc12 114348869 OIUQFNNWKMANNS-HSZRJFAPSA-N 467.577 4.506 0 1 JJAF O=C(Nc1sc2c(c1C(=O)N1CCC1)C[C@H]1CC[C@H]2O1)c1c(F)cccc1C(F)(F)F 114862428 CNKWDYFSPPJJCV-QMTHXVAHSA-N 454.445 4.780 0 1 JJAF CC(C)c1cc(-c2nnc(NC(=O)c3ccco3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O 115808639 GLDWMOZRBCZKFE-UHFFFAOYSA-N 457.490 4.806 0 1 JJAF CCCN(CCC)Cc1cc(-c2c(C(=O)NCC)noc2-c2cc(C(C)C)c(O)cc2O)on1 118710629 QCRNBRJSKINNLJ-UHFFFAOYSA-N 470.570 4.903 0 1 JJAF O=C1CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cc2N1 143444951 HKFXYJONCJTZPN-QGZVFWFLSA-N 469.410 4.913 0 1 JJAF CCn1c2ccccc2c2cc(-c3nc4cc(-c5n[nH]c(=O)o5)ccc4n3CCOC)ccc21 145936489 WJXJMRKVJIYTMN-UHFFFAOYSA-N 453.502 4.821 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696134 YVEFGWILWQLGAP-BJKOFHAPSA-N 492.597 4.642 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C4CCCC4)[C@@H]3c3ccccc3OC(C)C)cc2)no1 169696485 DWTYUMIFNLZGBU-RPWUZVMVSA-N 487.556 4.865 0 1 JJAF Nc1nccc(Oc2ccc(-n3ccc(C(=O)Nc4ccc(F)cc4)cc3=O)cc2F)c1Cl 206006550 BMTDKKQHSNSYLX-UHFFFAOYSA-N 468.847 4.791 0 1 JJAF C[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1 221132564 AZJVWUSHCZOLKH-VIFPVBQESA-N 463.819 4.514 0 1 JJAF CCc1cc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)no1 223695372 KPBXNSNFOJKDAY-SFHVURJKSA-N 456.575 4.953 0 1 JJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)N[C@H]4CC[C@H](O)CC4)nc3)cc12 261155854 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O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ccc(Cl)cc2)(c2cnccn2)N1 962926051 LBPBMYCKVLDKGT-OZXSUGGESA-N 473.916 4.519 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N3CCCCC3)c12 1772631441 ADYLESLYXDUUJL-QGZVFWFLSA-N 499.612 4.960 0 1 JJAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc6ccccc56)c(=O)c34)C2)cn1 1772634460 COZVYVOIUYVFJY-NRFANRHFSA-N 482.609 4.710 0 1 JJAF COc1ccc(C2(OCCCn3cncc3CC(=O)O)c3ccccc3-c3ccccc32)cc1 1772653391 WXEWOUGXNHWRBB-UHFFFAOYSA-N 454.526 4.898 0 1 JJAF NC(=O)c1ccc(-c2cc(=O)n3nc(Cc4ccccc4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1 1857588967 ODHCGGNVNDTVCQ-UHFFFAOYSA-N 454.917 4.700 0 1 JJAF Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5sccc45)cc3)c(C)cc2=O)cc1 1857760841 BHUBRMNGQAPOBH-UHFFFAOYSA-N 469.526 4.899 0 1 JJAF COC(C)(C)[C@H](O)CCC(C)=CCC[C@@]1(C)C=Cc2c(O)cc(COC(C)=O)c(C=O)c2O1 2356788299 CAUKGUYSIGEABV-BVAGGSTKSA-N 460.567 4.725 0 1 JJAF C=CC(CCCCC)=C1C(=O)NC(=O)[C@@H]1C(=O)[C@@H]1[C@H](C=CC)C=C[C@@H]2C[C@H](C(=O)O)C[C@H](C)[C@H]21 2356849143 PTCAYCKQNKCZJQ-IOYVTRBDSA-N 467.606 4.632 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2CCCN(Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC 4099241 JWIFXVSSCMAOEP-JOCHJYFZSA-N 477.605 4.547 0 3 JJAF COc1ccc([C@H](CC(=O)N2CCC[C@@H](C)C2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661471 VGRDVRJLUBZFNR-UTKZUKDTSA-N 465.546 4.599 0 3 JJAF Cc1cc(N/N=C2/C(=O)Nc3ccccc3C2=O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1 18141296 XPUQWYPYORUGFW-OMJBDWFVSA-N 454.490 4.715 0 3 JJAF Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1 61923906 UTGCTLYSNFFEBO-VJBWXMMDSA-N 462.550 4.644 0 3 JJAF NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)CC1(CCCCC1)O2 763158 GHJFXQPVFCMSHA-UPVQGACJSA-N 477.605 4.703 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)ccc1OC 770014 YVMPQMUYGZGXFH-IXCJQBJRSA-N 487.600 4.611 0 1 JJAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 789284 QHCOEGVKWYWVDE-VWLOTQADSA-N 495.664 4.700 0 1 JJAF Cc1cccc(NC(=S)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 2492025 FMKCOEAWXURRIK-PZJWPPBQSA-N 453.608 4.574 0 1 JJAF O=S1(=O)c2cc(Cl)ccc2[C@@H](OCc2ccc(Cl)cc2Cl)[C@@H]1Cn1ccnc1 13775813 DUKGVFDRGOXABO-RBUKOAKNSA-N 457.766 4.957 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 16052233 ZNCZVHCYBGHCHA-XPIZARPCSA-N 469.481 4.924 0 1 JJAF in-vivo O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2nnc(Cl)c3ccccc23)CC1 28383081 KWPWXCGUASUEKM-UHFFFAOYSA-N 451.836 4.536 0 1 JJAF O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccnnc2)CC1 43203620 OLGOESKHTHMVLF-UHFFFAOYSA-N 480.410 4.620 0 1 JJAF Cc1cc(N[C@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCC2CCCCC2)n1 45229338 BOUOZAQJNCEVIO-XMMPIXPASA-N 467.658 4.732 0 1 JJAF CN(c1cc2ncc(=O)[nH]c2cc1NC(=S)NC(=O)c1cccc2ccccc12)C1CCCCC1 72106649 QHOLIOGMDONRPU-UHFFFAOYSA-N 485.613 4.972 0 1 JJAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCCC2)O3)cc1 95569098 IZADACILXDNONH-LOYIFYEOSA-N 479.665 4.789 0 1 JJAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1 95701651 AOJFCTBUJGGREB-BCQCSXDESA-N 498.689 4.545 0 1 JJAF CC(C)COC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 96940065 SRIMVHISFZVSTF-UHFFFAOYSA-N 463.563 4.931 0 1 JJAF Nc1nccn2c1c(-c1cc3ccccc3[nH]1)nc2[C@H]1CC[C@H](CNC(=O)c2ccoc2)CC1 102843917 XSVPDCAXUBADNQ-CALCHBBNSA-N 454.534 4.757 0 1 JJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)c(OC)c1 104007886 TUGSCBYIWVSHKX-UZUQRXQVSA-N 455.551 4.870 0 1 JJAF OCCC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 117686961 VGMLIUVYQAAPOV-UHFFFAOYSA-N 475.572 4.971 0 1 JJAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CCCCC2)n[nH]1 219012265 VKGHLOXYRXHDLF-UHFFFAOYSA-N 468.605 4.970 0 1 JJAF O=C(NC1(c2ccccc2)CCCC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 299845012 BSHWWJYMPAALDN-HZCBDIJESA-N 469.589 4.797 0 1 JJAF COc1ccc2cc([C@@H](C)c3nc4s/c(=C\c5cn(C(C)=O)c6ccccc56)c(=O)n4n3)ccc2c1 299871967 ZPBALCMXPKVCBR-OOHHOYHOSA-N 494.576 4.627 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1 299881107 NKSCAALPXUCEOB-IDWNBMJJSA-N 483.561 4.730 0 1 JJAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(Oc4ccc(C(=O)OC)cc4)cc3[nH]2)c1 586921344 GXJKNJOYCDNLGF-UHFFFAOYSA-N 450.516 4.526 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cnc4ccccc4c3[nH]2)c1 586931032 SHJDGWAQUSNBAB-UHFFFAOYSA-N 463.607 4.799 0 1 JJAF Cc1cc(Br)cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12 586946075 QXYAGKWPSARWJI-UHFFFAOYSA-N 468.423 4.902 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1Br 586979912 YEMGNYLYQMCZIU-UHFFFAOYSA-N 454.044 4.896 0 1 JJAF Cc1nccc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587011964 VLYOLMOFMUGYBU-FMMZJVGLSA-N 475.974 4.896 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2nc(Br)c[nH]c-2n1)c1cccc(Cl)c1 587071814 QLLIQYKTBATQIG-LBPRGKRZSA-N 452.740 4.529 0 1 JJAF FC(Br)(Br)c1nc2cc(Br)c(Br)cc2[nH]1 587088115 IWTCLWMKBUPWIW-UHFFFAOYSA-N 465.740 4.958 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 587225227 NXFGPCZYMMNMCN-UHFFFAOYSA-N 496.159 4.586 0 1 JJAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 587324262 PZRAMQZUPCNIPX-SIKLNZKXSA-N 457.251 4.633 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1cc(Cl)ccc1Cl)CC2=O 587463120 UHBKAQFJUBMJEN-QFIPXVFZSA-N 451.302 4.644 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc1)CC2=O 587475993 SBIPXUWXFOSGQI-JOCHJYFZSA-N 467.566 4.503 0 1 JJAF COc1cncc(NC(=O)OC(C)(C)C)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577200 JPKDJXLOGIRRTI-NFBKMPQASA-N 464.474 4.846 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)cccc2I)N1 587738759 QQNQHWOYPOWMMT-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF COC(=O)c1cc(-c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)cnc1N 587746623 MZLZSYJIHCMCET-LAJNKCICSA-N 470.342 4.643 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803719 BOZDDSOEFRCUJN-SHACYNPGSA-N 470.338 4.651 0 1 JJAF Oc1ncnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)c(Cl)c5)CC4)cn3)nccc12 653742635 DDRYBCASNXOENV-UHFFFAOYSA-N 483.403 4.720 0 1 JJAF OCCN1CCN(C[C@H](c2ccc3sc4ccccc4c3c2)n2cc(-c3ccccc3)nn2)CC1 653887970 HAQFKBCLQZQIBL-AREMUKBSSA-N 483.641 4.512 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](C1(NC(=O)OC(C)(C)C)CC1)N2C(=O)OC(C)(C)C 962709316 MXJMIGWWAMOVLU-NIYFSFCBSA-N 490.572 4.575 0 1 JJAF C[C@]1(c2cnc(Nc3ccc(Cl)cn3)s2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962732083 WLICTMYSJHWBOG-KUHUBIRLSA-N 452.889 4.844 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(Cl)nc1)(c1ccccc1Br)NCC2 962935054 XPVJIHPTDXMKID-QHCPKHFHSA-N 470.798 4.637 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(Br)=C[C@H]1[C@@H]2[C@H]2C=C[C@@]1(Br)C2=O 962945724 KAMRCGNHHYKCHE-XBALLELSSA-N 488.223 4.715 0 1 JJAF O=C(Cc1ccccc1)c1c[nH]c([C@@]2(C(Cl)(Cl)Cl)NCCc3nc4ccccn4c32)c1 962985566 PRHJSQFTGKLAOI-JOCHJYFZSA-N 473.791 4.847 0 1 JJAF C[C@]1(c2cnc(Nc3cccnc3)s2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182936 PRWINTQPICZBKO-BFUOFWGJSA-N 468.888 4.816 0 1 JJAF COc1ccc(-n2nc(C)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963190930 XBRIINOJGABVOZ-UWJYYQICSA-N 479.886 4.858 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@H]1c2cccc(Br)c2CCN1C 963288898 HEXFHGONUVXNIN-JOCHJYFZSA-N 452.352 4.682 0 1 JJAF COc1cc2nc(SCc3cc(OC)c(OC)c(OC)c3)n(-c3ccccc3)c(=O)c2cc1OC 1772652003 IWITZFCVWARFCI-UHFFFAOYSA-N 494.569 4.721 0 1 JJAF COC(=O)c1ccc(-c2c(-c3ccccc3)c3ccccc3n2CCOCCOCCO)cc1 1857597322 NTLOWOCFNSGESR-UHFFFAOYSA-N 459.542 4.787 0 1 JJAF CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nccn1C 1857613397 BBQZPRCLSSOWJW-UHFFFAOYSA-N 487.944 4.996 0 1 JJAF O=C(O)C[C@@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1 1857617851 CLZGDNHRVKJUHQ-OAQYLSRUSA-N 452.942 4.738 0 1 JJAF COc1cc2c(cc1OC)CN(C(=O)CCc1c(-c3ccccc3)n(C)c3ncccc13)CC2 1911586329 SAZYYCIBVPWKKV-UHFFFAOYSA-N 455.558 4.775 0 1 JJAF CN1[C@H](C(=O)NCc2cccc(Br)c2)C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 13660673 IHBDJYMHOLWISV-YFXJRYMSSA-N 475.390 4.643 0 3 JJAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(=O)c3ccco3)C2)cc1 792004 ANBHMCJDSLIQKR-ZCYQVOJMSA-N 492.591 4.875 0 1 JJAF Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccccc1Br 2523939 HHRFTJQPYSIPBD-UHFFFAOYSA-N 487.301 4.874 0 1 JJAF O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 4238096 VIQQIQFUDXHHSB-UHFFFAOYSA-N 457.418 4.857 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)Nc1ccc(OC(F)F)cc1)C2=O 8682048 WLTJRBGYSFOYAH-PKTZIBPZSA-N 499.422 4.959 0 1 JJAF CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(-n2ccnc2)cc1 13585247 YNHRXZQXSUZMGK-UHFFFAOYSA-N 475.636 4.938 0 1 JJAF CNC(=O)c1cncc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)c1 13589537 OZGQSQRCCMOEIU-UHFFFAOYSA-N 460.412 4.905 0 1 JJAF COc1cc(O)c(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2[C@@H](O)C=C(C)C)cc1O 14641703 KAWAJORUQDJNLV-IBGZPJMESA-N 468.502 4.799 0 1 JJAF biogenic O=C(O)Cc1ccc(COCCN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 26647256 PCPNCWCLBSPENB-NDEPHWFRSA-N 479.020 4.891 0 1 JJAF Cc1ccc([C@@H]2C[C@H](N3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 26669073 JRIOFYBJCTZIOW-BDYUSTAISA-N 481.084 4.989 0 1 JJAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O 26824559 LWCOXYXAWDASLT-URXFXBBRSA-N 482.627 4.585 0 1 JJAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC 28367631 VDXVZNVQLLIYRU-UHFFFAOYSA-N 453.370 4.718 0 1 JJAF C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1[C@@H](c1cccc(O)c1)c1ccc2c(c1)CN(CC(=O)O)CC2 28568906 RADOBVBWYWWWKV-UDKTZTBJSA-N 499.655 4.519 0 1 JJAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4cc(Cl)cc(Cl)c4)cc[nH]c3=O)nc12 28703560 OZKHBJNCGRDAAE-HXUWFJFHSA-N 495.370 4.865 0 1 JJAF CCCCc1nc2ccc(C(C)(C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 36222131 GEDKMLMAFXQWGA-UHFFFAOYSA-N 494.599 4.862 0 1 JJAF CN(C)Cc1ccc(CN2CCN(CCOc3ccc(-c4ccc(Cl)cc4)cc3)CC2)o1 45302010 RNXQVRFDEIETDH-UHFFFAOYSA-N 454.014 4.858 0 1 JJAF CCOC(=O)SC1=N[C@@H](c2ccc(OC)c(OC)c2)C(=O)[C@H](c2ccc3c(c2)CCCC3)N1 49088946 QEUDUERPIHXUKV-VXKWHMMOSA-N 468.575 4.783 0 1 JJAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cc4ccccc4n3C)c(C)c12 72177186 DLSQCISUPRDESL-UHFFFAOYSA-N 478.556 4.705 0 1 JJAF COc1cc(F)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 72318000 CZMWGXOYAYNAFA-UHFFFAOYSA-N 460.557 4.802 0 1 JJAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCCCc3ccccc3)C2)C1=O 73198028 FMVLLBKPIWVYKM-LADGPHEKSA-N 476.617 4.868 0 1 JJAF O=C(NCc1ccco1)c1ccc(CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 82081738 URFGZQMSTGMLSS-UHFFFAOYSA-N 451.482 4.948 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 82192245 CCOXXYBZDYOVCS-UKILVPOCSA-N 473.573 4.590 0 1 JJAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H]1CCCC[C@H]1N2 82205664 NZTOVUSWRUEEOW-FGZHOGPDSA-N 458.587 4.794 0 1 JJAF COCCC[C@@H]1Oc2ccc(OC3CCCCC3)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@H]1O 85592988 RDSXGLAKDZVBKH-MCPFUKIPSA-N 498.616 4.986 0 1 JJAF biogenic,in-vitro CCO[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1 101469853 CVIOLLGCPOIEAU-MAEOIBBWSA-N 472.540 4.959 0 1 JJAF CC(C)NS(=O)(=O)CCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114981626 NXRFLEFYCJBURM-XMMPIXPASA-N 477.070 4.745 0 1 JJAF CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@@H]1C 117486564 KBDDUZVOHAQRGN-UPCLLVRISA-N 478.570 4.754 0 1 JJAF CCOC(=O)[C@@H]1C(c2ccccc2)=NC(N)=N[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 169688729 PMNPXXJWQCKQNM-NOZRDPDXSA-N 491.975 4.966 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4cccnc4)cc3)[C@H]2c2ccccc2OC)cc1 169694900 HYGMRXBNVZEGNS-SXOMAYOGSA-N 492.531 4.922 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2coc(C)n2)cc1 169696034 QQNISZJEZSGSOP-CLJLJLNGSA-N 490.556 4.564 0 1 JJAF COc1ccc(F)c(F)c1-c1cccc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)c1 169697301 AUFCGOPELDKYRB-UHFFFAOYSA-N 491.542 4.673 0 1 JJAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@H]2CCCN(CCc3c[nH]c4ccccc34)C2)c1O 169729231 QSEWXFZTLZIVSA-FQEVSTJZSA-N 473.573 4.790 0 1 JJAF Cc1cnc(CN[C@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)[nH]1 198847863 RPIIHYTYUKMYRF-QFIPXVFZSA-N 454.534 4.871 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C(C)=O)s1 203879499 ZZXAWDKUYWUHOJ-INIZCTEOSA-N 458.923 4.621 0 1 JJAF Cc1ccc(-c2ccc3c4[nH]ncc4c(=O)n(CC(F)(F)F)c3c2)c(OC2CCNCC2)c1 205508462 NWJYLFDTSOPSHQ-UHFFFAOYSA-N 456.468 4.546 0 1 JJAF Cc1cc(N2C(=O)c3nn(C4CC4)c(C(F)(F)F)c3[C@H]2c2ccc(Cl)cc2)cn(C)c1=O 220421214 HBIBLLVDGBUKCQ-GOSISDBHSA-N 462.859 4.647 0 1 JJAF O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3/C=N/O)cc2)c1 221670005 YCZAHUOTLSOMNU-VELKRQBGSA-N 480.467 4.708 0 1 JJAF CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1CCN2 221691368 GOWQKPFZFIKFOP-UHFFFAOYSA-N 492.527 4.637 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 261071679 AFGPVEOKJNPCNZ-RYGCRHMASA-N 457.659 4.597 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)/C=C/c2ccccc2OCC)C1 299887356 YSGPOXBCPNBCAV-RVCIACBKSA-N 482.596 4.901 0 1 JJAF C=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4ccc(OC)cc4)sc3n2)c1 474608609 MUDJTNAVGJJBBD-UHFFFAOYSA-N 455.337 4.981 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 586944774 VQKXRXIHBSOLSM-UHFFFAOYSA-N 497.827 4.623 0 1 JJAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)cs2)cc1 587014074 IZCCNDJIRVHAES-UHFFFAOYSA-N 477.546 4.955 0 1 JJAF Cn1nc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130792 RGRKMMGYKQIDNT-UHFFFAOYSA-N 463.444 4.941 0 1 JJAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2c1=O 587344532 GYOXZCBENXIRME-UFHPHHKVSA-N 487.483 4.824 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccc3c(c2)OCCO3)nc2ncccn12 587589291 UKGAJSKUMAAUSX-CUNXSJBXSA-N 493.475 4.576 0 1 JJAF COC(=O)[C@H](C)[C@@]1(c2cccc(Br)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587676212 DAMAAAZLJXBUGH-PVUDRZGPSA-N 485.191 4.938 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587677247 HKINRLVDFRBPNF-ZRNGKTOUSA-N 468.164 4.643 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C1CC1)c1nc(Cl)c(F)cc12 587730235 XBQDWLDBTMHSLJ-JLTPVHFHSA-N 496.739 4.504 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=CN(C)C(Br)=C2F 587740505 XPNSONGLGCAMKT-KWKYVRJSSA-N 454.540 4.877 0 1 JJAF COc1cncc(NC(=O)OC(C)(C)C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587746220 ZAVAUGBZWINQPW-NSPYISDASA-N 466.351 4.962 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)N1 587755999 CGUQPMLGJFLWIS-SPLOXXLWSA-N 493.421 4.980 0 1 JJAF COCOc1cccc([C@]2(c3ccccn3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587768921 DUSFJPJEEWIWHM-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587793442 FHKHIYJMPPUVPV-IQMFZBJNSA-N 462.359 4.505 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OS(N)(=O)=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)Cc1ccccc1 653916091 YSBWGDRABQEKLE-OELDBEDKSA-N 473.679 4.758 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(OC)c(C)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970320 RTULWVKRPSRVFB-KOSHJBKYSA-N 481.923 4.511 0 1 JJAF COC(=O)c1ccc(F)c([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963903912 KXWABBNMLOQCSR-VGOFRKELSA-N 457.498 4.647 0 1 JJAF COC(=O)Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(C(F)(F)F)c3)ncc12 1772621383 KUNCFPRVAXMCOA-MRVPVSSYSA-N 456.812 4.691 0 1 JJAF CC[C@@H](C)C(=O)c1ccc(OCC(=O)N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1Cl 1772655661 VXIFPHUUJDCMEQ-OAHLLOKOSA-N 465.377 4.655 0 1 JJAF COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4cccnc4)n3C)CC2)CC1 1857577892 WFUOLXWLKCINBD-UHFFFAOYSA-N 492.693 4.751 0 1 JJAF COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCC[C@@H](O)C=Cc1ccccc1 2356321364 JOWSRBGRLFBVGS-FQEVSTJZSA-N 460.482 4.723 0 1 JJAF CC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@@H]2C(C)C)cn1 2356419321 NQJSLJSQVFBDAG-QNWVGRARSA-N 460.582 4.994 0 1 JJAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c3c(cn(C)c2=O)[C@]2(O)CCC(=O)C[C@H]2O3)CC[C@@H]1C 2356694771 HIEAPHJQEBHMLL-WVDLAAPDSA-N 471.638 4.962 0 1 JJAF Cc1cccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](C[C@@H](O)[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)n1 2356755316 ZTMLBAQKOXGRMU-HMAPJHEXSA-N 498.708 4.706 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3C[C@H]4CC[C@]5(CC[C@H](Cc6cccc(NC[C@H](C)O)c6)C5)[C@@]3(C)[C@@]4(C)[C@]12O 2356873594 ZGCMGGKQYCJUHJ-IGKXFRCWSA-N 481.677 4.600 0 1 JJAF COc1cc(-c2cc(NC(C)=O)c3ncc(-c4ccc(C(C)=O)cc4)n3c2)cc(OC)c1OC 61906182 IJLLCXVHPQZTQJ-UHFFFAOYSA-N 459.502 4.855 0 3 JJAF Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1 9693926 HCFMTHKNMGXTHO-JOCHJYFZSA-N 479.024 4.864 0 1 JJAF CC(C)N1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S 13642238 OPPVCBHBHKEVSH-UHFFFAOYSA-N 468.214 4.580 0 1 JJAF CN(C)CCNCc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1 26719292 ABGNTYKAEGHSCJ-UHFFFAOYSA-N 495.071 4.707 0 1 JJAF Cc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Br 27730610 AIFGORXVHYMPII-UHFFFAOYSA-N 472.427 4.623 0 1 JJAF CCN(CC)C(=O)c1ccc([C@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 28762489 GOLMFFFPKWMDPL-LJAQVGFWSA-N 485.628 4.805 0 1 JJAF Clc1ccc2c(NCCCNCc3nc(Cc4ccccc4)c(N4CCOCC4)o3)ccnc2c1 28824119 OFHMAOVZQRTHPL-UHFFFAOYSA-N 492.023 4.895 0 1 JJAF CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2Nc2nc4ccccc4nc2S3)s1 28826987 VCEUNJCUQFBRBD-UHFFFAOYSA-N 457.544 4.915 0 1 JJAF Cc1cccc(Cl)c1NC(=O)N(C)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1 36187647 VLTKNRCZKXNDOM-UHFFFAOYSA-N 452.946 4.687 0 1 JJAF CCN1C(=O)CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O 40974862 CECRXMLWJJLMDJ-RUZDIDTESA-N 469.423 4.768 0 1 JJAF COc1cc2c(Nc3ccc4occc4c3)ncnc2cc1OCCCCCCC(=O)NO 59151076 MHNMJCPZRQMSAC-UHFFFAOYSA-N 450.495 4.963 0 1 JJAF COc1c(N2CC[C@@H](C(C)(C)NCC(C)C)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71316480 QZLOQBYMOFGKCP-CQSZACIVSA-N 488.629 4.650 0 1 JJAF O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)C1CCC(N2CCNCC2)CC1 73219533 JPTHFWWSVYABJW-UHFFFAOYSA-N 479.024 4.854 0 1 JJAF COc1cccc(CNc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc3cc(OC)c(OC)cc23)c1 82136591 KRQQJVWZLPKXEX-OAQYLSRUSA-N 494.592 4.578 0 1 JJAF CCCCCc1nc(-c2cnc(NCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)oc1C 82167308 FWKZTIBZPXAGMF-UHFFFAOYSA-N 470.570 4.924 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)c1ccc(C)cc1)CC(C)(C)O2 82172050 HBABUZDQWIWEGF-XMMPIXPASA-N 482.621 4.542 0 1 JJAF CN1CCC[C@@H]1CCn1c(-c2cccs2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187387 FCDGDKPVGHFGCZ-LJQANCHMSA-N 450.587 4.833 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1Br 82210820 IIGAYTKULGKCPA-BPUSCYKRSA-N 477.443 4.598 0 1 JJAF CNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1 84690845 VCVUTSJXFBAJEE-UHFFFAOYSA-N 488.360 4.791 0 1 JJAF Cc1nnc(C(C)C)n1[C@@H]1C[C@@]12C[C@@H]1CC[C@@H]2N1CC[C@H](NC(=O)C1CCC1)c1ccccc1 101058898 VGIQMQHKTVZFLX-XOJGLMOTSA-N 461.654 4.926 0 1 JJAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)cc(OC)c1OC 104004097 MAITWMCBBYPZAW-HSZRJFAPSA-N 463.534 4.863 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@@]21CC(=O)N(C)C(N)=N1 116245749 WQOVFIOFMYBYHK-VZTJNBFISA-N 455.961 4.650 0 1 JJAF CN1CCC(n2cc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1 147464336 DIHKHDKCPLEBJZ-UHFFFAOYSA-N 497.525 4.815 0 1 JJAF COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 148736758 XIQAFZIFYBEQQW-UHFFFAOYSA-N 487.928 4.710 0 1 JJAF CN1CCC(=O)[C@@]2(C1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccc(Cl)cc21 169342820 LEBRMWJALPDRDP-XPCWZZLQSA-N 471.988 4.507 0 1 JJAF COCc1ccccc1-c1cc(Cl)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c(Cl)c1 199943190 LVHYBOFZJRZZCF-UHFFFAOYSA-N 454.379 4.958 0 1 JJAF O=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cncc(Cl)c1 210587333 OYZOOXPNOPZSPC-UHFFFAOYSA-N 475.420 4.912 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nncc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc12 215506263 OBSAWXQFGNOBKA-UHFFFAOYSA-N 484.456 4.721 0 1 JJAF [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(CCOC)c3)c2)ccc1OCC1CCN(C(C)=O)CC1 230583085 ABRPYEJYCROVEY-UHFFFAOYSA-N 474.565 4.523 0 1 JJAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@H](O)CN2[C@H]1c1ccc(Br)cc1 254014914 BBPUCEWIGIUQLX-WWGKXEARSA-N 477.830 4.647 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C(C)=O)cc1 261143443 NMDWQYIUNLYABA-FQEVSTJZSA-N 452.894 4.559 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1 299851835 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NC(=O)c1cc(F)cc2nc(-c3ccc(-c4ccc(NC(=O)C5CC5)cc4F)cc3F)[nH]c12 474609842 WBYLPCYRGKFIOB-UHFFFAOYSA-N 450.420 4.762 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(Br)c2[nH]1 586935832 JKRCEYHBUBVSRT-INIZCTEOSA-N 468.442 4.715 0 1 JJAF CCCOc1cc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2cc1Br 586938127 VCRGDNYIXMOKNM-INIZCTEOSA-N 498.468 4.887 0 1 JJAF Cc1c(Br)cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2c1C 586954918 BAVHWOWBBVSPNK-UHFFFAOYSA-N 454.777 4.657 0 1 JJAF CC(C)Oc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1Br 587007329 ZZRWUQNJPSDKLQ-UHFFFAOYSA-N 451.122 4.585 0 1 JJAF O=C(Nc1nc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)cs1)c1cccs1 587018997 CTYMOSXXJBQHEC-UHFFFAOYSA-N 455.309 4.965 0 1 JJAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2c1 587076766 NGSJBKWQBJRPAU-UHFFFAOYSA-N 456.955 4.729 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccc(OC)c(Cl)c1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587423806 WDBCPJLBAFTTQZ-BVZFJXPGSA-N 450.874 4.747 0 1 JJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1I 587567253 CKXMMKFHPTXDFA-GHTZIAJQSA-N 474.250 4.708 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc4cc(N)ccc4o3)c(=O)c3ccccc23)c(O)c1 587664754 IMJRYKXMDYKKNT-UHFFFAOYSA-N 468.513 4.632 0 1 JJAF CCOc1ccc(-c2nn(-c3nncc(-c4ccccc4)n3)c(=O)c3ccccc23)cc1OCC 587668454 BYHUONKXNGJBRZ-UHFFFAOYSA-N 465.513 4.702 0 1 JJAF COCOc1cccc([C@]2(c3ccncc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587778664 NZMRMPSPPATWRY-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF COc1cccc(OCc2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2)c1 587781527 WHVPHKQESZXDDK-UHFFFAOYSA-N 453.502 4.877 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1ncc(Br)c1C 587858091 XTSFYQIRNDKSQR-UHFFFAOYSA-N 458.143 4.863 0 1 JJAF Cc1cc(-c2nnc(-c3cc(F)c(O[C@@H]4CCC(=O)NC4)cc3Cl)s2)cc(NC(C)C)n1 653771334 OGEGBQYKDQPWOL-CQSZACIVSA-N 475.977 4.846 0 1 JJAF COc1ccc([S@](=O)C[C@@]2(c3cc(C)c(O)c(C)c3)NCCc3ccc(F)c(C)c32)cc1 962370916 FNCLWTOYMXBEBT-XYFQYJLHSA-N 453.579 4.662 0 1 JJAF Cc1cccc(NC(=O)[C@H]2C(=O)N3CCCc4cccc(c43)[C@@]23NCCc2ccc(F)c(C)c23)c1C 962379944 VVDFEECKWQZPTB-YZNIXAGQSA-N 483.587 4.688 0 1 JJAF O=C(OCc1ccccc1)N1[C@H]2CCC[C@@H]1C[C@@]1(C2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962774829 YJKULOWTWCRNPG-FOTFPPMPSA-N 472.507 4.881 0 1 JJAF COc1ccc2c(c1OC)[C@](CC(=O)C(F)F)(c1cccs1)N(C(=O)c1ccccc1N)CC2 963144606 UGQNBGHNJRHTED-VWLOTQADSA-N 486.540 4.514 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c(C2CC2)oc2ccc(O)cc12 963153345 VCNWMKMAXWGRDE-YJBOKZPZSA-N 456.520 4.808 0 1 JJAF CC[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963171694 BSSVPHZLZMYCNS-WWMYMODYSA-N 476.923 4.963 0 1 JJAF COc1ccc(OC)c([C@@]2(c3cccc(C)n3)c3cccc(Br)c3CCN2C)c1 963281662 ULXAPJJUMLDXOO-XMMPIXPASA-N 453.380 4.950 0 1 JJAF Cc1cc2c(cc1O)[C@](c1ccccc1CN1CCCC1)(c1c(C)cccc1C)N[C@H](C(=O)O)C2 963469791 KJLPGSQTEXWIQF-FREGXXQWSA-N 470.613 4.804 0 1 JJAF CCOCCOc1ccc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1Br 963609181 MOBWYNJMZJDQAO-FPTDNZKUSA-N 450.373 4.505 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2C[C@H]1CCCCC12OCCO2 963863357 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CC(C)c1ccc(CN[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 29151445 OSMDZUZOJFHZGW-PKTZIBPZSA-N 475.555 4.776 0 1 JJAF O=S1(=O)Nc2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 29564490 ZBMRQNIVMHCNOM-UHFFFAOYSA-N 478.593 4.892 0 1 JJAF CCc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(NC(=O)c4cccc(OC)c4)cc32)cc1 34037062 PDUOREOUAWVKEQ-VWLOTQADSA-N 464.587 4.866 0 1 JJAF COc1ccc(NC(=O)Cc2ccc(Nc3cc(N(C)c4cccc(C)c4)ncn3)cc2)cn1 39300948 HJAITOFINRHWQP-UHFFFAOYSA-N 454.534 4.881 0 1 JJAF O=C(CC[C@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1 49000038 RPEDWPSRPWEPAU-RUZDIDTESA-N 455.986 4.545 0 1 JJAF CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 58512007 AFTFQWUAXGGRJT-UHFFFAOYSA-N 495.123 4.747 0 1 JJAF CC(C)c1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1CCCN1CCCC1=O 82179010 BSACGLCVBLBRHG-UHFFFAOYSA-N 460.504 4.593 0 1 JJAF CN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(N)=O)coc4c3)c(-c3ccncc3)[nH]2)cc1 95588870 MEFUGUIEQZLLPF-UHFFFAOYSA-N 467.529 4.591 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680865 YFESNMGUDKVYTK-GOHWNWGWSA-N 499.627 4.571 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@@]341 101507036 XJBFLDPQXFLSAX-UUZMWOETSA-N 457.614 4.859 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C 138508183 RZEKPECTALABSH-IERDGZPVSA-N 481.519 4.692 0 1 JJAF Cc1onc(-c2ccccc2)c1COc1cc(C(F)(F)F)c(C(=O)NC2CCOCC2)cn1 141251668 RESJIAYMMAZOQG-UHFFFAOYSA-N 461.440 4.552 0 1 JJAF CC(C)COc1cc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146370510 LWFAOBSVSIMQKQ-KRWDZBQOSA-N 478.630 4.949 0 1 JJAF N#Cc1nc(C(=O)N[C@H](CCc2ccccc2)CC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146660013 WZJDYOWVFHSRTF-LJQANCHMSA-N 481.508 4.810 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169362541 SFXSYZVVJJLJLE-RVXHQRJRSA-N 483.608 4.695 0 1 JJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OC(C)(C)C)c2)c1 169707345 KKJMJKNDUJRIEV-FQEVSTJZSA-N 460.578 4.744 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586980084 HZJDYKFJVADNLP-UHFFFAOYSA-N 467.323 4.557 0 1 JJAF Fc1ccc(-n2nnc(-c3nc4c(Br)cnc(Br)c4[nH]3)c2C2CC2)cc1 587168913 RWYHFGOPINDNSB-UHFFFAOYSA-N 478.123 4.747 0 1 JJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(I)cc3[nH]2)c1 587202909 ICYSDFXAPZXYSP-UHFFFAOYSA-N 462.291 4.685 0 1 JJAF COc1cc(OC)c2[nH]c([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nc2c1 587217249 BSBDPXQLXZUPKQ-SFHVURJKSA-N 469.538 4.670 0 1 JJAF C[C@@]1(c2ccc(OCC(=O)N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344806 NTUKFVXAHYCKDU-IAPPQJPRSA-N 475.516 4.807 0 1 JJAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348470 XKQUHBVJOLAFHG-IHTKTJBKSA-N 489.543 4.714 0 1 JJAF CCCCCOc1cc2nc(CCOCCCOCCC(=O)OCC)[nH]c2cc1Br 587566488 OYQANNWMRSDTCF-UHFFFAOYSA-N 485.419 4.813 0 1 JJAF O=C(O)c1ccc([C@]2(c3cccc(O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587606692 FIRZONKZHPWNLG-WNCULLNHSA-N 454.434 4.701 0 1 JJAF COc1cc(OC)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587678158 NGLJBMIWRHLIRQ-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ncnc2NCc2ccccc2)N1 587703911 IAVKLTYRDHCIHD-BUXKBTBVSA-N 461.766 5.267 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2ncc(CO)n2C)(c2ccc(F)cc2)N1 587729855 DTYPLEUNMHEVBC-WHEQGISXSA-N 494.405 4.523 0 1 JJAF Cc1cc(C(=O)Nc2cccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)no1 587742965 MSOZJUGYYSXYMX-YTEVENLXSA-N 458.331 4.935 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)N1 587767547 ROCHXAKTVMNOJQ-DWXRJYCRSA-N 495.440 4.929 0 1 JJAF Cc1nc(C(=O)O)c([C@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587850232 CZUIPJYAFQCWNX-UGZDLDLSSA-N 467.385 4.939 0 1 JJAF COc1cc2c(cc1OC)[C@](CC1OCCO1)(c1c(Cl)cccc1Cl)N(C)[C@H](C)C2 962637312 WKSXWPSEXXOUDA-QKFKETGDSA-N 452.378 4.894 0 1 JJAF O=C(O)CCCCC[C@@]1(c2ccc(F)cc2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962769538 SDYGGJQJQHFCDF-DENIHFKCSA-N 455.423 4.889 0 1 JJAF CCc1nc(C)c([C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)s1 963073818 NUULAQSADSBVDO-DGUDUIIESA-N 499.633 4.756 0 1 JJAF COc1cccc([C@]2(c3cccc(CN4CCCCC4)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963493440 WCUFTCKYMZDIGE-FIBWVYCGSA-N 486.612 4.586 0 1 JJAF Cc1cccc2c1[C@@H]([C@@H]1CCN1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853932 JZYDRJCZYZYMHX-LVCYWYKZSA-N 460.571 4.682 0 1 JJAF CCN1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(-c5cccc(OC)c5F)c(F)cc34)cc2)CC1 1772623746 VBAHLELLGLWKHM-UHFFFAOYSA-N 491.542 4.911 0 1 JJAF Cc1nc2ccc([C@]3(O)CC[C@@H](O)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2C)[nH]1 1857560464 QTDYRMCGEYQZQM-RGNVDHMSSA-N 459.512 4.983 0 1 JJAF O=C(N[C@H]1CCN(c2nnc(-c3ccncc3)c3ccccc23)C1)c1ccc(F)cc1C(F)(F)F 1857631419 BSKZGNLRAKFNRM-KRWDZBQOSA-N 481.453 4.858 0 1 JJAF CC(C)(C)OC(=O)CN1c2cc(C(F)(F)F)ccc2CC12CCN(CC1CCOCC1)CC2 1911575494 RJJYZSNIIFHBBG-UHFFFAOYSA-N 468.560 4.671 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)([C@@H]4C=CC[C@H](C)C4)[C@@H]4CCC[C@H]([C@H]2[C@H]1C)N34 2356328762 GMXDFXVTQFWCHK-PIXCZBNKSA-N 481.633 4.964 0 1 JJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356538958 XMPORRMUVWJINB-XGHBLZPPSA-N 450.704 4.771 0 1 JJAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@H]3COC(=O)Nc2ccc(F)cc2F)n1 2356857675 SLOGJXJDCFTRJV-RYQLBKOJSA-N 454.477 4.750 0 1 JJAF COc1cccc(NC(=O)N(CCCN2CCOCC2)[C@@H](C)c2cc3cccc(OC)c3o2)c1 20730227 SZCXPQJXNMCARW-IBGZPJMESA-N 467.566 4.767 0 3 JJAF COc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)C2CCCCC2)cc1 61923083 HZPRMLFXPOUSIQ-ZNZIZOMTSA-N 478.568 4.549 0 3 JJAF Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1cccc(Br)c1 2523958 TUAQBVDETBNKLH-UHFFFAOYSA-N 471.302 4.994 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cc(OC)ccc2OC)c1 4052877 DDHZMUYDJKMREY-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215272 KEGGVZXZRJZWEP-HRNNMHKYSA-N 452.595 4.819 0 1 JJAF CCCCC(=O)CCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 13380077 CGALNWPVTKTKLA-AREMUKBSSA-N 480.782 4.769 0 1 JJAF biogenic O=C(NC[C@H]1CCN(Cc2ccc3c(c2)OCCO3)C1)c1cc(-c2ccccc2F)cs1 45230011 BLLHGQPNFXMNBM-GOSISDBHSA-N 452.551 4.577 0 1 JJAF CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82190759 OGFJOOQFVVJIMR-IRLLMTGXSA-N 492.660 4.533 0 1 JJAF CCc1cc(C)c(Oc2cc(C)c(C[C@@H](N)C(=O)O)c(C)c2I)c(C)c1 84741118 QYKMWWQCELMDSX-QGZVFWFLSA-N 467.347 4.834 0 1 JJAF CC(C)(Cc1ccccn1)N1C(=O)c2ccccc2[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 95555324 BDBFJHNNRYDUHR-QFIPXVFZSA-N 483.490 4.815 0 1 JJAF COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OC(=O)c2ccc(F)cc2)c1 96915036 FQAQJAAQEGHBOV-UHFFFAOYSA-N 457.457 4.744 0 1 JJAF COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3c4ccccc4nc-3c2O)cc1 100705711 KKABITRDUWQMLS-UHFFFAOYSA-N 462.575 4.781 0 1 JJAF C[C@H](CCC(F)(F)[C@@](C)(O)CO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 102194902 NVLXCHQJLPXKLB-BFXNCNJNSA-N 456.614 4.756 0 1 JJAF O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1cccc(-c2ccccc2)c1 113770373 AWBBMMVEECJSGI-UHFFFAOYSA-N 471.516 4.891 0 1 JJAF Cc1cc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)ccc1C(=O)NC1CC1 113900610 YASSOMRGUUCVBI-UHFFFAOYSA-N 488.636 4.790 0 1 JJAF CC(=O)N1CCC(Nc2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)CC1 114764099 CSPSOHAPOHZENW-UHFFFAOYSA-N 479.669 4.569 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cc(C)cs3)cc2[nH]1 138765770 OZMQYKFWCDLGFN-SHACYNPGSA-N 462.531 4.522 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 169324623 UVZJTIHJRLNZMD-WRALFONMSA-N 493.357 4.764 0 1 JJAF CC/C=C/[C@H]1C/C=C\C=C\[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C\C[C@@H](C)/C=C\C=C(C)\C=C/C(=O)O1 169358204 OYPWVSHNWVXFOC-LZRUANACSA-N 456.623 4.740 0 1 JJAF Cn1cc(-c2ccc3ncc(C(=O)Nc4cc(-c5noc(C6CC(F)(F)C6)n5)ccc4F)n3c2)cn1 206117182 SGTKWTOWPIPHNT-UHFFFAOYSA-N 493.449 4.689 0 1 JJAF O=C(CCCCNC(=O)c1ccc(-c2ccc(O)c(C(=O)O)c2)s1)Nc1nc2ccccc2s1 299819272 BLVDLFHXFBNKFC-UHFFFAOYSA-N 495.582 4.967 0 1 JJAF COc1cc2c(-c3ccc(N4CCC(C)(O)CC4)nc3)cnnc2cc1OCc1ccccc1 299859240 FOSAAZPVFLFDKW-UHFFFAOYSA-N 456.546 4.631 0 1 JJAF C[C@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1 299870982 XJFSIKHNSJQSFU-HXUWFJFHSA-N 474.634 4.798 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Br)nc3[nH]2)C[C@@H](C)O1 586968013 IZVLZDBNZQYCLT-CHWSQXEVSA-N 485.411 4.570 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240067 QQUXCWQTUSPJRS-FQWGINHLSA-N 450.377 4.880 0 1 JJAF Cc1cc(Br)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587324062 OUJJIDMAXFSPSO-XXBNENTESA-N 468.278 4.809 0 1 JJAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)Nc1ccccc1 587427032 CFFQXVVRVAWPHO-NFQMXDRXSA-N 459.498 4.600 0 1 JJAF COc1ccc([C@@]2([C@@H]3CCCN3C(=O)OC(C)(C)C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587434593 BILOKTIIUUYJCE-SBQVMTCPSA-N 465.546 4.746 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4cc(C)c(C)cc4O[C@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O 587455332 MIPVGVJTKNYGTO-MDZDMXMASA-N 472.493 4.529 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](CCOc1cccc(I)c1)CC2=O 587471999 OIYSBBHKDDRMHD-OAHLLOKOSA-N 452.288 4.752 0 1 JJAF C[C@@]1(CC(=O)Nc2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540135 KYZGXEBMYGGRIH-REWPJTCUSA-N 468.303 4.904 0 1 JJAF CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(Cl)c2)CC1 587540582 BBKMEGULOGKHIG-RDGATRHJSA-N 450.922 4.500 0 1 JJAF COc1ccc2c(c1)c([C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2-c1ncccn1 587578917 SHIDKIQFMDLWIH-ZEQKJWHPSA-N 465.465 4.838 0 1 JJAF COC(=O)c1ccc(-c2ncccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585366 CTQATRYDLQWUIT-BKMJKUGQSA-N 453.450 4.944 0 1 JJAF COC(=O)c1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587609793 AFZCNBNPIIMDGP-QAPCUYQASA-N 461.289 4.706 0 1 JJAF Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655461 IDBLKHRVQKUFPU-LBPRGKRZSA-N 476.405 4.842 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccnc2)(c2c(N)sc3c2CCC3)N1 587860072 ZRABHVSGAAWLDR-YTEVENLXSA-N 458.400 4.942 0 1 JJAF Cc1ccsc1[C@@]1(c2ccc(Cl)nc2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962647834 YPRGNGGUDCKUSB-XOBRGWDASA-N 468.884 4.894 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1ccc(-n3ccnc3C)cc1)N(C(=O)c1ccccc1N)CC2 963151607 XFELKDUNGLSDOT-GDLZYMKVSA-N 482.584 4.742 0 1 JJAF CCOC(=O)c1ccsc1[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862899 JLCWJTIYMUESRF-OXQOHEQNSA-N 459.564 4.959 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccco1)C3 1772581022 BYMOCTXVDLOZTI-SFHVURJKSA-N 471.582 4.908 0 1 JJAF CSc1ccc(/C=C2/C(C)=C(CC(=O)N3CCN(CCN(C)C)CC3)c3cc(F)ccc32)cc1 1772644659 YMBJRZDRTXLUPY-UQQQWYQISA-N 479.665 4.971 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N1CCN(C(=O)OCC)CC1 2356729216 NTGYFRAAGSANQU-SGNDLWITSA-N 478.674 4.720 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1ccccc1F 770037 NWPBBMUOVLLBQV-AHKZPQOWSA-N 475.564 4.741 0 1 JJAF COc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2127733 UPIYWWXUESBCBG-MUAVYFROSA-N 483.543 4.547 0 1 JJAF biogenic CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4039382 OUXHXVVLWGCCLM-XRKRLSELSA-N 484.644 4.969 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)NCc2ccccc2Br)cc1 4044039 HSJKPMGLJWWJLT-IFMALSPDSA-N 468.351 4.516 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4208409 PZOVMRLIUGXAOX-GVUKDKGQSA-N 478.976 4.550 0 1 JJAF CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 6193449 LMUGDYQBJUXIBR-HXUWFJFHSA-N 450.652 4.616 0 1 JJAF CC(C)CCc1ccccc1Oc1cccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)c1 13746420 HEKHFQSMOGEBBN-NRFANRHFSA-N 456.497 4.782 0 1 JJAF CC(C)c1ccc([C@H](c2ccc3c(c2)OCO3)c2ccc(C(C)C)cc(=O)c2O)c(=O)c(O)c1 28226413 GFTQBMNJLLKDSP-UHFFFAOYSA-N 460.526 4.974 0 1 JJAF O=C(O)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28237485 FJCNCSQFBAAJNR-HSZRJFAPSA-N 455.489 4.577 0 1 JJAF Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2 29049267 BYQDPWAYLMNNKF-UHFFFAOYSA-N 459.407 4.797 0 1 JJAF O=C(c1cccc(Cl)c1)N1CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1 35324895 POWRDMFYCZXKPN-UHFFFAOYSA-N 459.977 4.914 0 1 JJAF O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2ccc3ccccc3c2)s1 36160027 XMZZINOBVHKJPS-FCHUYYIVSA-N 451.588 4.907 0 1 JJAF CN1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 40413733 XWVPAMSXCIHGDF-ZWKOTPCHSA-N 482.839 4.734 0 1 JJAF COc1ccc(Nc2nccc(N3CCC(NC(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 45230585 ZBNISJPVPRXCKJ-KRWDZBQOSA-N 465.985 4.771 0 1 JJAF Cc1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)NCCO 72314941 OOXRLZNAKGXYGI-UHFFFAOYSA-N 459.493 4.727 0 1 JJAF CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)NCCc2ccc(F)cc2)c1 73224622 BEDBLCQCPAROLS-UHFFFAOYSA-N 494.519 4.575 0 1 JJAF O=C(OCCCCn1c(-c2cccc(O)c2)nc2c(NCc3ccccc3)ncnc21)C(F)(F)F 82178276 TWMAJDXLVPMOEG-UHFFFAOYSA-N 485.466 4.697 0 1 JJAF CSCC[C@@H](Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(=O)NC[C@H]1CCCO1 82194531 AOFTYZQUELHCLY-CZUORRHYSA-N 460.452 4.946 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 82198948 GLEUOTUPXJLJLT-LQGLAIQGSA-N 454.611 4.654 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82213327 SCEVFRGSTDKYLM-GYXJNPITSA-N 492.660 4.675 0 1 JJAF COCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)OC)C[C@@H]1C=C(C)C[C@@H]2OC(=O)NC1CCCCC1 84690000 AOGQDKYBRATZJD-URNZLVBDSA-N 463.615 4.762 0 1 JJAF COc1cc([C@H]2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC 96284159 ZUQNTNSEANZUTB-NRFANRHFSA-N 486.524 4.961 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\[125I])[C@@H]2CCc3cc(O)ccc3[C@@H]12 102789662 OODBRCOEGXETBA-UHHJKBSISA-N 452.349 4.553 0 1 JJAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)c(F)c1 113541613 NXXXMKXJEBTPJP-DEOSSOPVSA-N 462.525 4.811 0 1 JJAF COc1cc2c(cc1OC)[C@H](Cc1ccc(OCCCCCCN3CCC(O)CC3)cc1)NCC2 169342801 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C[C@@H]1CC[C@H](C(C)(C)O)OC(=O)[C@@]23C[C@H](O)[C@H]1[C@@H]2CC[C@]12C[C@]14CCC(=O)C(C)(C)[C@@H]4CC[C@@H]32 2356663727 TUDOHQGBRAJKKO-HMXKNJSNSA-N 472.666 4.668 0 1 JJAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CC[C@H]([C@@H]2C[C@H]([C@](C)(O)C(=O)O)C[C@@H]2O)[C@]1(C)CC3 2356823834 GPDRWIIRUVVXDR-QBTTWXKMSA-N 498.660 4.950 0 1 JJAF C=CC(CCCCC)=C1C(=O)NC(=O)[C@@H]1C(=O)[C@H]1[C@@H]2[C@H](C=C[C@H]1C=CC)C[C@H](C(=O)O)C[C@H]2C 2356849142 PTCAYCKQNKCZJQ-FFQZQILOSA-N 467.606 4.632 0 1 JJAF CC(C)CC[C@@H]1C[C@H](CC2=CN[C@H](N)C=C2)C[C@@H]([C@]23CC[C@H](C(C)(C)O2)[C@](N)(CCO)C3)C1 2356852057 QMTBSWOPTMZAPF-QSWPEISUSA-N 459.719 4.601 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079179 VFQXZRCMPHKOOC-YIKNKFAXSA-N 479.580 4.847 0 1 JJAF CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11978237 ROBHGJBJDSPSKB-HHHXNRCGSA-N 481.600 4.628 0 1 JJAF CCCn1nc(C(C)(C)C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13761003 KEUHSMYHMCKPDG-UHFFFAOYSA-N 458.566 4.815 0 1 JJAF COCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1 13817644 SKWDCRGSPKKFDG-IBGZPJMESA-N 493.387 4.564 0 1 JJAF O=C(N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](Cc1ccccc1)C(=O)O)OCc1ccccc1 14976098 WPNOUKIMYJOLET-ZEQRLZLVSA-N 481.485 4.696 0 1 JJAF COc1ccc(CCN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(Cl)c3)C2=O)cc1 15955403 GHRBOFJFMMUVJK-LEAFIULHSA-N 499.998 4.758 0 1 JJAF biogenic C[C@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CCCN)C(=O)O)C1=O 27767710 LLGYTUNLYBZOPN-XORNHQRDSA-N 456.608 4.931 0 1 JJAF CCN[C@@H](O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O 28374372 QJTQVOBQRLAYTD-INIZCTEOSA-N 458.889 4.593 0 1 JJAF CO[C@@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C(F)(F)F)cc3)n2)CCCO1 28457262 IHLDRDYRLIZZAH-NRFANRHFSA-N 466.481 4.571 0 1 JJAF CC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)c(C(N)=O)sc3c2)nn1)C(F)(F)F 34986631 VEIAWXRJJAKBPK-NRFANRHFSA-N 478.471 4.606 0 1 JJAF O=C(O)c1cncc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 53294184 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4.701 0 1 JJAF COC(=O)c1cccc(-c2cccc([C@@]3(C)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c2)c1 963233790 QEBDQCJYRJZCED-LBNVMWSVSA-N 452.510 4.551 0 1 JJAF CN1CCc2c(Br)cccc2[C@@H]1[C@@H](CNC(=O)OC(C)(C)C)CC1CCOCC1 963282845 YSOXQRLOAHFDKN-UTKZUKDTSA-N 467.448 4.936 0 1 JJAF Cc1ccn2c([C@]3(CSc4ccccc4C)N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c(C)nc2c1 963513092 XXZDFZCFHVPQOJ-RBTNQOKQSA-N 487.625 4.908 0 1 JJAF Cn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(Cl)ccc2c1=O 1857588620 CZQZSRDSYXFNHN-UHFFFAOYSA-N 450.951 4.714 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C=C1NCCc2cc(OC)c(OC)cc21 2356514663 KFQLLZICSGWAQO-IOZGHAEBSA-N 478.633 4.853 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356617908 WYSCHOWKFGZWEY-GFUYNFLMSA-N 456.623 4.508 0 1 JJAF CC(=O)OC[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356732672 NINJYUUIBJCPFX-VQKCEPGUSA-N 460.655 4.692 0 1 JJAF Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1 61959229 MZIVXDQLDBSDCL-UHFFFAOYSA-N 458.484 4.654 0 3 JJAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC 169337219 CUKBCVYSDUVKMO-XQJWHOSWSA-N 463.530 4.717 0 3 JJAF CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(N(CC)CC)cc4C)c(C)c23)CC1 8608478 UNMACDYVTMMHLN-UHFFFAOYSA-N 480.682 4.939 0 1 JJAF Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 13611509 NSBCPJHADHWACD-UHFFFAOYSA-N 485.401 4.500 0 1 JJAF COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(C(=O)NC[C@@H](C)CC(F)(F)F)cc12 28757024 CPWMAQIDWHBULX-AWEZNQCLSA-N 462.468 4.794 0 1 JJAF Cc1c(NC(=O)NC(=O)c2c(F)cccc2F)ccc([S@](=O)C(F)(F)C(F)F)c1C 31500327 PTNRRWYNWQHREP-SSEXGKCCSA-N 452.376 4.509 0 1 JJAF Cc1cccc2nc(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)[nH]c12 45190067 RYRVIMHWPHVZCG-UHFFFAOYSA-N 495.671 4.655 0 1 JJAF CCn1nc(C)cc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72186171 LQGNGAISJJTDRZ-HSZRJFAPSA-N 471.527 4.609 0 1 JJAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCc3cccs3)c2cc1OC 82119704 PXJCWYBCXQZFAI-UHFFFAOYSA-N 467.639 4.775 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1ccccc1OCc1ccccc1 82199133 FCVIFBANLNNAFP-LADGPHEKSA-N 452.595 4.582 0 1 JJAF O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(N2CCCC2)CC1 95556919 ZCMINCVFSSVSEY-UHFFFAOYSA-N 466.891 4.967 0 1 JJAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccc4)c31)[C@@H]1CC[C@H](C2)N1 96175211 AAILAEIISVEDFS-XXBNENTESA-N 458.583 4.939 0 1 JJAF COc1ccc(OC[C@@H]2c3cc4c(cc3CCN2C(=O)c2cccc(Cl)c2)OCO4)cc1 96271939 ZOLGNMAXZHXFFC-JOCHJYFZSA-N 451.906 4.896 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@@H]3C[C@H]4C[C@@H]3[C@H]3[C@@H](C(=O)O)[C@H]43)ccc2F)cc1F 101421108 NJDXEXYIQVSAJU-UTMUIHRMSA-N 499.598 4.694 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCCN4CCCCC4)cc3)oc2c1 139337740 QCNYNVUZTMXRQM-LJQANCHMSA-N 460.578 5.000 0 1 JJAF CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3C[C@@H](c4cccc(Cl)c4)CC3=O)c2)C(=N)N1 148376540 NKKZPHNBIDCYOD-DFBJGRDBSA-N 452.986 4.532 0 1 JJAF COc1ccccc1CN1CCC[C@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1 148625368 PZBOTEPSAITNQM-DEOSSOPVSA-N 466.622 4.753 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1Oc1ccncc1 220221786 SULSWGQFPRKYHS-UHFFFAOYSA-N 466.544 4.662 0 1 JJAF O=[S@](CCCc1nc2cccc(I)c2[nH]1)c1ccc(Br)cc1 586958724 HUKCRQPURXHNSY-JOCHJYFZSA-N 489.176 4.670 0 1 JJAF COc1cc(Br)c([C@@H](N)c2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1OC 586974486 DFNMRUPIHLQCKL-GOSISDBHSA-N 499.203 4.940 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4nc(C)c(Br)cc4[nH]3)cc2cc1Br 586997038 AMVBADIAWHMOQA-UHFFFAOYSA-N 479.128 4.963 0 1 JJAF CCCn1cnc2cc(-c3nc4cc(I)cnc4[nH]3)cc(Br)c21 587004623 WBRPLPTTYNHDCQ-UHFFFAOYSA-N 482.123 4.752 0 1 JJAF O=C(CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024238 QLNURTCDBFSUOK-UHFFFAOYSA-N 497.300 4.829 0 1 JJAF O=C(O)c1ccc(-c2cc(-c3nc4cc(I)cnc4[nH]3)ccc2F)cc1F 587138912 VLMYHDWKSXKDSG-UHFFFAOYSA-N 477.208 4.873 0 1 JJAF C[C@@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345707 KAXNMXREVSLEKO-BVAGGSTKSA-N 474.444 4.670 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccc(O)cc1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587407979 KBYYNDNZRRCZSC-VGKYISKLSA-N 471.509 4.599 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514900 QCNURUCABOEQRP-PWUYWRBVSA-N 491.584 4.881 0 1 JJAF COC(=O)c1cc(Br)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587677102 GSOMXCRKZZJZDT-XYZCENFISA-N 457.137 4.761 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1F 587717442 KYQLONNNAZUDAZ-DGIBIBHMSA-N 477.346 4.642 0 1 JJAF COc1nccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1NC(=O)C(C)(C)C 587742770 MMVBMPZDEICTSJ-PIGZYNQJSA-N 450.352 4.600 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)N1 587764318 DJTYLPVULDPIKQ-IZHWHUGBSA-N 470.386 4.789 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3n2CCN(C(=O)OC(C)(C)C)C3)N1 587768981 FNTAOEDLZWXQBP-ZUOKHONESA-N 464.379 4.764 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587829771 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FPTOJZMEUMFPPF-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF CCOC(=O)c1ccsc1[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862900 JLCWJTIYMUESRF-UZLBHIALSA-N 459.564 4.959 0 1 JJAF CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(OC)cc21 1772576576 GUJNKNDNLYIBRO-NLINSNCNSA-N 477.542 4.689 0 1 JJAF CCOc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl 1772594360 XMRZCHQXDMTJHN-UHFFFAOYSA-N 459.377 4.838 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1)[C@H](O)C(F)(F)F 1772622409 XXFBAYGHJVLPQT-LFRPXUGBSA-N 487.950 4.649 0 1 JJAF COc1ccccc1NC(=O)Oc1cc(=O)n(CCCO)c2c1C[C@H](CC=C(C)C)C(C)(C)C2 1857538953 UINYSOBKZJRUBH-IBGZPJMESA-N 468.594 4.948 0 1 JJAF CCN(CC)Cc1cc(Nc2ccc3ncc(-c4ccc([S@](C)=O)cc4)n3n2)ccc1F 1857559351 JRXNHVBANCHDID-YTTGMZPUSA-N 451.571 4.858 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NC[C@H]5CCCN5)cc4)cc3n2)cc1Cl 1857595805 XRPRXSLJXCEICJ-HXUWFJFHSA-N 490.991 4.821 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3ccc4ncccc4c3)c(O)cc2Br)C1=O 1857603408 FBJNTJRSAGBBHX-OCKHKDLRSA-N 471.332 4.948 0 1 JJAF CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21 1857638951 JADUWZPLKKHMGW-SBWJZRSDSA-N 491.632 4.819 0 1 JJAF O[C@H](COc1ccc2ncccc2c1)CN1CCN(c2ccc(Cc3ccc(F)cc3)cc2)CC1 1857756160 FPFMHKNRZSUUIV-MHZLTWQESA-N 471.576 4.527 0 1 JJAF C[C@H](CCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356344768 DSMPUNNKYCFRLT-IHUMYHPNSA-N 475.582 4.800 0 1 JJAF CCC=CCCCCCCCCC[C@H](O)C[C@@H]1C[C@H](O)C[C@]2(C[C@@H]3OC(=O)C=C[C@H]3O2)O1 2356430621 XHLDHGUHQGFPRV-DGFFUPKMSA-N 450.616 4.721 0 1 JJAF COc1cc2c(c(OC(=O)C(C)C)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](O)[C@@H](C)[C@@H](C)C2 2356651686 XNJIOXMWQCHXAW-AYSMAOOMSA-N 488.577 4.820 0 1 JJAF COc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3cccnc3)C[C@@H]2C(C)C)cc1 2356659560 IWXCLESLVJZVLW-WRALFONMSA-N 464.610 4.773 0 1 JJAF Oc1nc2ccccc2n1C1CCN([C@H](CCc2ccccc2)c2nnnn2Cc2ccccc2)CC1 72141840 SEWNDJCITNTHMW-HHHXNRCGSA-N 493.615 4.788 0 3 JJAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 771973 FAXVYFJFEBUXIQ-AHKZPQOWSA-N 490.003 4.547 0 1 JJAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 777568 FTYVQEWFTQJODJ-VWLOTQADSA-N 464.606 4.608 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 2883299 NHTVWFOIXIARGJ-PXNSSMCTSA-N 458.440 4.511 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCCc4ccccc43)C(F)(F)F)cc12 13977560 SEXWDRQEUDFISX-QMHKHESXSA-N 460.452 4.629 0 1 JJAF CC[C@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O)C(=O)O 16032673 PJAHVPLUEXIBIZ-RZFZLAGVSA-N 465.477 4.812 0 1 JJAF biogenic CCOc1ccccc1N(CC)C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 27554635 PQXIXGWYUSOJLV-FQEVSTJZSA-N 459.030 4.797 0 1 JJAF Cc1c(C(=O)N(C)CCc2ccccc2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc12 29126983 PLYULNVAQNVGLF-KDURUIRLSA-N 468.619 4.723 0 1 JJAF CCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 45229366 OYIYNOCAFUMEOC-UHFFFAOYSA-N 461.587 4.517 0 1 JJAF CCN(CC)CC[C@H](C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 64274754 YSHAKWDWDQHOBI-SFHVURJKSA-N 473.639 4.597 0 1 JJAF O=C(NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1c(F)cccc1F 72103252 TVPDKNJXDBOZBP-JOCHJYFZSA-N 460.887 4.531 0 1 JJAF CC1(C)SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1 73142344 DOAUYPPXOJGGAF-UHFFFAOYSA-N 485.606 4.544 0 1 JJAF COc1cc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCc2ccccn2)ccc1O 82180130 NCFWVYSCDDGUAP-UHFFFAOYSA-N 466.545 4.766 0 1 JJAF CC(C)[C@@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206593 MHJYQPODXGCQLE-KRWDZBQOSA-N 453.414 4.663 0 1 JJAF COc1ccc(-n2c(S[C@H](C)C(=O)Nc3nc(C)cc(Cl)n3)nc3ccccc32)cc1 84587053 JCUXTWYCEKQSQN-CQSZACIVSA-N 453.955 4.905 0 1 JJAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1 85595017 XRVGENGQAHGBFB-CUBQBAPOSA-N 482.573 4.676 0 1 JJAF biogenic,in-vitro COc1ccccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cn1 96177258 NJXAWZWSXFWAJD-QFIPXVFZSA-N 460.559 4.562 0 1 JJAF COc1cc(Cl)cc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 100919201 BOXMLADZYBZPKU-STNVRERYSA-N 488.072 4.889 0 1 JJAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3noc(C(C)(C)C)n3)cc2F)CC1 103225264 KJRGMGDNLGNNMF-DEOSSOPVSA-N 493.627 4.905 0 1 JJAF CC(C)(C)Cn1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(F)ccc21 114357791 UJALJSIQOLWUOU-UHFFFAOYSA-N 494.567 4.911 0 1 JJAF COc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1 144393637 AKHUWDKCXHSVEJ-UHFFFAOYSA-N 458.393 4.842 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](CO)(Cc5ccc(F)cc5)C4)cc23)ccn1 149336751 PRIQHVHPBJKELZ-QDPGVEIFSA-N 472.564 4.966 0 1 JJAF C[C@H](Oc1cc(-c2ccc(N3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl 167458290 OFNHIFCNUMVFNU-ZDUSSCGKSA-N 462.356 4.721 0 1 JJAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OCC(F)(F)F)c12 169686604 BAHXUEOGXKRANL-UHFFFAOYSA-N 485.507 4.505 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CC[C@@](CO)(Cc5ccccc5F)C4)cc23)ccn1 203719230 ZBEXXGAUVYTBCL-JIPXPUAJSA-N 458.537 4.576 0 1 JJAF CO[C@@H]1C[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1 205199185 YKEKXUZALGCYOY-XXBNENTESA-N 460.405 4.598 0 1 JJAF CCN(CC)CCCNc1nc2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl 299820111 HAPVSCJBPGQQAF-GOSISDBHSA-N 465.425 4.927 0 1 JJAF Cc1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cc1Br 586943877 IGHKLAUUCATKOX-UHFFFAOYSA-N 476.421 4.883 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc(Br)c3[nH]2)C[C@@H](C)O1 586968189 LIBMZPVFTPLJNM-CHWSQXEVSA-N 485.411 4.570 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5cccnc5SCC(=O)O)nc4c3)o2)cc1 586969594 XMTMMGJEGCVFKQ-UHFFFAOYSA-N 459.487 4.527 0 1 JJAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)c(C)c(C)c3[nH]2)cc1OC 586974758 GXQJVEUQNOGABR-INIZCTEOSA-N 469.177 4.770 0 1 JJAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Cl)ccc2O1 587332780 RYIILUKPATXBFX-ZJSXRUAMSA-N 452.821 4.800 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587764032 BNHNZTVQKPHSNX-UPCLLVRISA-N 475.402 4.777 0 1 JJAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587961341 FMHYVURJDAZQRI-QWHCGFSZSA-N 451.470 4.540 0 1 JJAF CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(Cl)nc4ccccc34)cc12 653899288 MZBFYCUATVKWIH-UHFFFAOYSA-N 471.026 4.658 0 1 JJAF COc1ccccc1C1=C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(O)ccc2O1 962728988 GCPGHSUOJQRTIH-CJFMBICVSA-N 467.443 4.724 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@]3(c4ccccc4OC(=O)[C@H]3[C@@H]3CCCc4ccccc43)c3cccc1c32 963032708 SMIFXILPHUAWKL-TUGHEDBESA-N 464.565 4.639 0 1 JJAF COc1cccc([C@@]2(CCc3ccc(Br)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963529240 WIFVDPFPOYNWEV-JYFHCDHNSA-N 496.401 4.947 0 1 JJAF Cc1c(O)ccc2c1[C@](c1ccc(Cl)cc1)(c1ccc(CN3CC=CC3)cc1)N[C@H](C(=O)O)C2 963529855 ZGPUIYPSHKBRMN-RBJSKKJNSA-N 474.988 4.617 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(F)(F)C2)c(-c2cncnc2)c1 1772581601 USIXSSJBLHQZIW-UHFFFAOYSA-N 465.382 4.535 0 1 JJAF O=C(c1ccc(CN(Cc2ccccn2)Cc2ccco2)cc1)N1CCc2ccc(O)cc2C1 1772648967 FBOAEHYMTXOGMH-UHFFFAOYSA-N 453.542 4.781 0 1 JJAF C[C@H](c1ccc(Cl)cc1Cl)n1ncc2ncc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)nc21 1857539744 ALOPIXFEICZXGT-FOIQADDNSA-N 485.419 4.500 0 1 JJAF Cc1ccc2nc(SCc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)n(C)c(=O)c2c1 1857557896 ZPBGGJMVRKRDDU-WYMLVPIESA-N 456.571 4.768 0 1 JJAF Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1cccc(F)c1 1857598944 NEIDHRRNILCHGY-HKUYNNGSSA-N 483.496 4.633 0 1 JJAF CC1=C[C@H](CN2CCC(O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356477403 VKJNOWRAGASKQK-FBLLAGFSSA-N 452.643 4.656 0 1 JJAF COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C 36384228 OBVCBTRHXYRQFM-SIKLNZKXSA-N 452.526 4.686 0 3 JJAF COc1ccc([C@H]2CC(c3ccccc3C(F)(F)F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61947637 WORFZZFIGKGOGO-JOCHJYFZSA-N 475.492 4.717 0 3 JJAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2cc3ccccc3o2)c2nnnn2C2CCCC2)CC1 72139536 KICZKDQPRPMPRG-HSDHKRTLSA-N 468.605 4.955 0 3 JJAF CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc2)CC1 591080 VVYJFMMANNCAHB-UHFFFAOYSA-N 461.650 4.623 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOc2ccccc2)c1 4153946 PEWGAXLVCOTUCK-VPUSJEBWSA-N 474.557 4.771 0 1 JJAF CC(C)(C)OC(=O)N(CCOc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccncc1 13494035 VWFMDHVHOZARLY-UHFFFAOYSA-N 469.563 4.703 0 1 JJAF Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC1)C(=O)OC2 13612787 ZWJXIRPWGXRCTP-UHFFFAOYSA-N 483.568 4.786 0 1 JJAF CNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 13685052 NTPIPONALYREJR-UHFFFAOYSA-N 497.599 4.977 0 1 JJAF CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCOCC5)c4)nc3c2)ccn1 14965303 IZZRHCWIFSXPGK-UHFFFAOYSA-N 493.951 4.604 0 1 JJAF CC(=O)N1[C@@H](Cc2cn(C)c3ccccc23)C(=O)N(C)c2ccccc2[C@@H]1c1ccccc1F 28238780 OOCFWZBXXKLIAF-SVBPBHIXSA-N 455.533 4.843 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)c2cc(N)cc(C(=O)O)c2)cc1 28371757 UDONEOLICXJNMG-WMPKNSHKSA-N 485.584 4.939 0 1 JJAF CCOC(=O)C1=C(C)N=C(/C=C(\O)OCC)[C@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F 29399558 BIYIYMPEVICJBW-NPJZFRQBSA-N 469.456 4.696 0 1 JJAF CC(=O)c1ccc(OCc2cccc(Oc3cc(-c4nnn[nH]4)ccn3)c2)c(C(F)(F)F)c1O 35952716 NLXMKEVCFSSIPW-UHFFFAOYSA-N 471.395 4.560 0 1 JJAF CCCc1c(OCCCN(C=O)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12 38157668 IYBMLNAFDWNTRP-UHFFFAOYSA-N 464.440 4.858 0 1 JJAF CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cc3ccccc3cn2)[nH]1 40876220 PQPMNOZEQPUXRQ-QHCPKHFHSA-N 461.610 4.664 0 1 JJAF Cc1cccc2nc(-c3cccc(-c4ccc(C(=O)NCCc5ccc(O)c(=O)[nH]5)cc4)c3)[nH]c12 45190061 NJOQPFFBJHNZJX-UHFFFAOYSA-N 464.525 4.572 0 1 JJAF COc1cccc2[nH]c(NCCCNCc3cc(Br)cc(Br)c3)nc12 45193205 PBVFZDSKWUXVKP-UHFFFAOYSA-N 468.193 4.688 0 1 JJAF COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1 45193616 RMCZUCYVBQUKDC-UHFFFAOYSA-N 492.085 4.642 0 1 JJAF CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1 45283831 WVCQUFRZHIVYGM-HXUWFJFHSA-N 454.017 4.808 0 1 JJAF O=C(Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3)C1CCCC1 49088374 LHBIEQDJQZBDIU-UHFFFAOYSA-N 458.610 4.635 0 1 JJAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc(Cl)ccc2c1CNCCCn1ccnc1 58563841 JIAWNSVHGPTRSA-UHFFFAOYSA-N 455.949 4.608 0 1 JJAF COc1ccc(-c2cc(C(=O)O)nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1OC 73224970 UWBMLHMSLFTIDP-UHFFFAOYSA-N 452.470 4.865 0 1 JJAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccncc1 84653996 WOFJCZMJSZZZRG-UHFFFAOYSA-N 462.575 4.767 0 1 JJAF COc1cccc(NC(=O)c2nc(-c3ccccc3)oc2Cc2ccc(OP(=O)(O)O)cc2)c1 95554609 RRIOMAOSTMKVDN-UHFFFAOYSA-N 480.413 4.665 0 1 JJAF CC[C@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21 101050023 QNVMARIKSCEIAR-DNQXCXABSA-N 474.479 4.803 0 1 JJAF CC(C)n1c2ccc(Oc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 136904951 GCRBQBQLMPBGQC-UHFFFAOYSA-N 464.529 4.700 0 1 JJAF C=Cc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2 148727030 SXOUMZNAELVZJJ-YFMBSZHDSA-N 457.614 4.991 0 1 JJAF O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(CN3CCCC3)cc2C1 166819648 QPUSVMCWHCAZMN-UHFFFAOYSA-N 465.557 4.734 0 1 JJAF CC(C)(C)c1[nH]nc2c1[C@@H](c1cccnc1OCCO)N(c1ccc(-c3ccsc3)cc1)C2=O 169696802 ZOYLDVUFRKUGDA-JOCHJYFZSA-N 474.586 4.952 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CCC2)CC[C@@]314 195147412 HFPMSLYRJZWXDH-CKARLABJSA-N 457.614 4.859 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@H](Cn5cc6cccnc6n5)C4)cc23)ccn1 200856792 WSFHHAZYYHMWRY-GCJKJVERSA-N 465.561 4.667 0 1 JJAF COc1ccc2nc(NC(=O)CCCCN3CCN(c4ccccc4Cl)CC3)sc2c1 474609020 NQPXUOHXGAYOCJ-UHFFFAOYSA-N 459.015 4.889 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(F)c(F)c(F)cc5[nH]4)[nH]c23)cc1 586953996 XCKDQQAVCVBZEV-UHFFFAOYSA-N 472.448 4.938 0 1 JJAF O=[S@](CCCc1nc2ccc(I)cc2[nH]1)c1ccc(Br)cc1 586957803 BZDAIEVJPJMMKF-JOCHJYFZSA-N 489.176 4.670 0 1 JJAF O=C(Nc1nc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cs1)c1cccc(O)c1 587019951 UIMWSGVTBCDFBN-UHFFFAOYSA-N 469.395 4.617 0 1 JJAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2ccc(C(N)=O)cc2[nH]1 587119688 UOPNUQDYHKUORJ-SNVBAGLBSA-N 474.512 4.990 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1 587127296 WEBJJTVXGDGMAQ-UHFFFAOYSA-N 473.904 4.957 0 1 JJAF O=C(O)[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Cl)ccc2O1 587327256 GFNZLYQZFSYOEK-IMSXRSKXSA-N 454.837 4.675 0 1 JJAF CCOC(=O)C(=CNc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)OCC 587508299 ANNSEVTWFVWPDK-MUUNZHRXSA-N 477.557 4.868 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587677243 HKINRLVDFRBPNF-HOGDKLEQSA-N 468.164 4.643 0 1 JJAF COc1ccc(OC)c([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587700521 BMOMDEVTLVSIDP-YBTHPKLGSA-N 490.291 4.905 0 1 JJAF CCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587775430 RXBVIUPOFBXZJN-VOIUYBSRSA-N 477.418 4.617 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCN(c4ccccc4)CC3)s2)N1 587851592 CJPZFWMFLWXTAS-NYHFZMIOSA-N 487.442 4.995 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)sc2c1C(=O)N/C(=C\Cl)N2 587855743 VXDAEBNFRKHPPI-MWEPIPFTSA-N 470.795 4.949 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2OC)NC2(CC2)Cc2ccc(Br)cc21 961616171 RANVRROILMFZNI-OAQYLSRUSA-N 495.211 4.705 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(C=C(c4ccccc4)Oc4ccc(O)cc43)N12 962661294 HTCAYNWYHRQCQK-WDYNHAJCSA-N 464.521 4.716 0 1 JJAF Cc1ccccc1-c1nc2ccccn2c1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969210 PWWLUBFUTMAHFC-VGSWGCGISA-N 453.876 4.930 0 1 JJAF CC(=O)CSc1nc(SC[C@@]2(C)NCCc3c(C(=O)O)cccc32)nc2sc3c(c12)CCC3 963126914 XZJMEAXDCZLBRM-XMMPIXPASA-N 499.683 4.713 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cc(F)cc(OC(F)(F)F)c1 963143090 KUIMLBTUXOLYLT-IFXJQAMLSA-N 476.448 4.691 0 1 JJAF COCOc1cccc([C@@]2(c3cccnc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963175091 GTFLVLPKTCKSCW-CVDCTZTESA-N 492.881 4.627 0 1 JJAF CN1CCc2c(Br)cccc2[C@]1(C)c1nc(Br)cnc1Br 963289440 NCJHUFCIVFODJU-OAHLLOKOSA-N 476.010 4.516 0 1 JJAF CCCCc1ccc([C@@]2(CCCC(=O)OCC)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963524203 JQTDDCOWRHVHPB-WNCULLNHSA-N 453.579 4.619 0 1 JJAF Cc1cc(-c2nc3ccc([C@@H]4CCN(C)C(=O)C4)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772619346 NPBHLYLOEFJNCF-SIKLNZKXSA-N 454.574 4.656 0 1 JJAF CC(C)c1ccc(Cn2nccc2Nc2cc(O)cc(O)c2C(=O)N2Cc3cccnc3C2)cc1 1857603855 WEKCWXAUSFIPLC-UHFFFAOYSA-N 469.545 4.761 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)OC)C(C)C 2356733240 HEJJAQBFBRFGST-WTEVXDJOSA-N 451.648 4.734 0 1 JJAF CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO 13634935 BFJMLSQDUXDYEI-TXTKFYIRSA-N 460.368 4.837 0 3 JJAF CC(=O)Nc1cc(-c2cccc(NS(C)(=O)=O)c2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 61902443 JBIJHFZBYDMHGX-UHFFFAOYSA-N 472.929 4.791 0 3 JJAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1 72136939 QOCZNFDRFMLYAS-CJVCNUQRSA-N 456.594 4.640 0 3 JJAF Cc1ccnn1CC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 12078756 RMFNQTPKYIHAKK-NRFANRHFSA-N 489.597 4.662 0 1 JJAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCC2)cc1 13490284 SMXHVRTWHDVNLR-VWLOTQADSA-N 467.610 4.877 0 1 JJAF CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1c(OC)cccc1OC 26745588 QIDJHFGWITYXML-NGSMNFOVSA-N 478.633 4.985 0 1 JJAF O=C(NCc1cc2c(cc1Cl)OCO2)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 45229663 OXBBJYMFYQTNQV-UHFFFAOYSA-N 492.019 4.753 0 1 JJAF COC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)c1ccc(C)s1 45302672 AHGLVNMUWUYWKI-UHFFFAOYSA-N 472.617 4.794 0 1 JJAF O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccccn2)n1CCC(F)(F)F 71332005 GNELDGMRTGELTM-UHFFFAOYSA-N 472.254 4.525 0 1 JJAF Cn1cc(CN2CCC(N[C@@H](c3ccc(Cl)cc3)c3cccnc3)CC2)c(C(F)(F)F)n1 72103467 MUPKEJFLMHQPRN-NRFANRHFSA-N 463.935 4.831 0 1 JJAF CC(C)(C)C(=O)N1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1 72118972 BCJIWVWKQAZSNP-BWKNWUBXSA-N 461.606 4.952 0 1 JJAF COc1cc(OC)c([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 72120571 RPBVVUPYRBVUBM-NOZRDPDXSA-N 479.529 4.610 0 1 JJAF C[C@H](NC(=O)c1cc(-c2ncc(-c3ccccc3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 73162249 PSZITIHCSQMWAU-SFHVURJKSA-N 474.586 4.631 0 1 JJAF COc1cc2nc(NCCc3ccc(F)cc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128834 RTPQKZSJCLTCOP-UHFFFAOYSA-N 462.525 4.801 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=S)NC)CC1(CCCCC1)O2 82180395 XOXCPMNDLWHFKF-NRFANRHFSA-N 461.672 4.586 0 1 JJAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82219593 LMUXTSQRQGWLFY-NQHRYMMQSA-N 493.673 4.787 0 1 JJAF CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 88260531 JEDFHGGTTPYXTM-NZQKXSOJSA-N 485.477 4.644 0 1 JJAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O 116449882 GRPZZKMUWKOODM-UHFFFAOYSA-N 456.951 4.926 0 1 JJAF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 200075140 FDLDOOPLMYSDGD-QHCPKHFHSA-N 463.555 4.911 0 1 JJAF O=C(N[C@H](C(=O)O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 208607527 NJKVKXYNBRPYNO-KRWDZBQOSA-N 491.139 4.730 0 1 JJAF O=C(NCc1ccccc1)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225115506 PUQDJSJQYBFWCD-HNNXBMFYSA-N 487.610 4.759 0 1 JJAF CC[C@@]1(C)C=Cc2c(cc(O)c3c2O[C@H]2c4ccc(O)cc4O[C@H](C(C)(C)O)C[C@@H]2C3=O)O1 238748625 ZLKSXUBCQTYLCK-TWAHUUEDSA-N 452.503 4.527 0 1 JJAF C[C@H]1CC[C@@H](NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 299837475 OQDZSZKZKROAOU-DHFPXDALSA-N 472.358 4.655 0 1 JJAF CCOC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 586968039 JLRUHJDQQZZXCP-IYBDPMFKSA-N 477.590 4.589 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587040819 CHKACHRJUROZRZ-SFHVURJKSA-N 479.027 4.637 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(Cl)cc12 587078649 YGMVROGJNKPFOV-NSHDSACASA-N 462.911 4.662 0 1 JJAF CC(C)Oc1cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587201990 FERQNSSVHUXIQK-QGZVFWFLSA-N 476.327 4.555 0 1 JJAF C[C@@]1(c2ccc(OCC(=O)N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344810 NTUKFVXAHYCKDU-XCZPVHLTSA-N 475.516 4.807 0 1 JJAF CC(=O)Oc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587537997 CJMUNMMVCWCDQI-SIKLNZKXSA-N 455.260 4.783 0 1 JJAF CCOC(=O)[C@H](CC)[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598870 CBIAABTYLATFQF-HRRBBWQUSA-N 462.498 4.847 0 1 JJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(I)cc3)c(C(=O)C(F)(F)F)c2c1 587651037 ZUOMGUGTGKQVQR-UHFFFAOYSA-N 493.244 4.588 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587728612 AYSSYMMJTONHSQ-DAOPMYJZSA-N 469.333 4.842 0 1 JJAF COc1nccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1NC(=O)C(C)(C)C 587742769 MMVBMPZDEICTSJ-GTNSWQLSSA-N 450.352 4.600 0 1 JJAF Cc1ccc2c(c1N)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O 587742866 BMBSZVYDOCDTBB-RZFZLAGVSA-N 451.339 4.849 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2)n1 587763108 IBTJLEXBONARJO-ASSNKEHSSA-N 458.331 4.647 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805570 GIQLRFMVVLPHRK-RCDICMHDSA-N 450.348 4.555 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2cc3ccccc3o2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587827495 JNIMSHQMGDJMHB-YTEVENLXSA-N 460.299 4.510 0 1 JJAF C[C@H](Nc1ncnc(N)c1C(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 653878524 YHGCLGSLJKRKGS-NSHDSACASA-N 460.847 4.603 0 1 JJAF Cc1ccc(F)c([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1 963063097 IKKKLGYSHFDPTG-BERHBOFZSA-N 482.552 4.876 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(I)cc2F)N1 963186467 KYJZPGNDAHSZCJ-IUODEOHRSA-N 499.629 4.791 0 1 JJAF Brc1cc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)sc1Br 1772583222 VZCRMSWRUSUSNR-UHFFFAOYSA-N 496.232 4.572 0 1 JJAF C[C@H](NC(=O)[C@@H]1CCC[C@@H]1N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772584211 YYFDRTOFPWTNNV-PWXWPJMESA-N 465.613 4.806 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1772648657 JQULIHAMSKQWHF-QHCPKHFHSA-N 497.020 4.687 0 1 JJAF Cc1cc([C@H]2CS(=O)(=O)Oc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1Br 1857606684 NXNYICJWMSGCRS-MRXNPFEDSA-N 467.772 4.759 0 1 JJAF COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)[C@H](C(=O)O)C2 1857638973 PJUSNDZWLQNRCF-IBGZPJMESA-N 479.451 4.567 0 1 JJAF CCOc1ccc(OCC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 1857747499 GTBWKPOQACBRJC-XMMPIXPASA-N 451.611 4.517 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)[C@@H]1C[C@@H]1C 2356799778 UVUFSNJGSYKCRP-XTQPIARISA-N 462.715 4.915 0 1 JJAF O=C(N[C@@H]1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1cccc(C(F)(F)F)c1 199410727 AGQKJEQKWXOACP-GOSISDBHSA-N 474.401 4.915 0 3 JJAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)NCCCN2CCCC2=O)cc1 2480601 FPIYIQROAVKWKZ-UHFFFAOYSA-N 471.916 4.552 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4080366 HYPFQVGUHLVIJF-BVAGGSTKSA-N 494.975 4.817 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204491 MSIZXAVBAQRXBD-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF COc1ccc(-c2ccc(C(=O)NC[C@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)o2)cc1 11882415 BCSJIUBRMXBSCC-OAQYLSRUSA-N 455.514 4.763 0 1 JJAF O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1 13471932 GXQXFRYCUXQDFS-NRFANRHFSA-N 481.448 4.740 0 1 JJAF CC1(C)C[C@H](NCc2ccc(F)cc2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 20464663 KGTHJHXIYVIQBT-ZCUSHOGSSA-N 456.602 4.941 0 1 JJAF biogenic COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1 26163415 MLHOXJCQVSTIML-UHFFFAOYSA-N 456.384 4.867 0 1 JJAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)[C@H](C2)N(CC2CC2)CC[C@@]314 36221401 WSLMJRMDWOYIDB-DQNAVNAOSA-N 487.619 4.833 0 1 JJAF Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1 38801660 SJTQKYKXCYVFHX-UHFFFAOYSA-N 458.569 4.669 0 1 JJAF in-vivo Cc1cccc(Sc2ccc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)c(F)c2)c1 49068210 OXHJCCNQRFGZGH-XMMPIXPASA-N 491.521 4.684 0 1 JJAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccccc2Cl)CC1 73163385 XTYUCTNNYAPEJX-QHCPKHFHSA-N 497.010 4.857 0 1 JJAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](C(C)C)N3)cc1 82206336 JJXBZTYFABSKAU-RUZDIDTESA-N 484.600 4.672 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C 82209736 QNSCPHPSPPRSLP-GOTSBHOMSA-N 467.610 4.746 0 1 JJAF COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1 88368002 AFHNMWQBLLGGSP-KBPBESRZSA-N 476.911 4.556 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)CC1CC1 95678475 LKZZFECXVBIFRU-IZVMNLJQSA-N 489.660 4.545 0 1 JJAF O=C1c2cc(OCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21 103273346 VYVSQBIAXPCOSO-UHFFFAOYSA-N 466.484 4.543 0 1 JJAF CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1 116881270 ZJADORDBVJWZKV-GPJHCHHRSA-N 484.710 4.689 0 1 JJAF CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 142627946 URRBIRAPNHYRRK-XOSCKEEYSA-N 499.651 4.825 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCC(=O)c1ccccc1)CC2 143898404 GPYDELQHGWMDOY-UHFFFAOYSA-N 475.516 4.676 0 1 JJAF CN(C)CCCN1C(=O)[C@H](CCCCCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317056 ITMLYQZWNQXMPI-HHHXNRCGSA-N 490.692 4.557 0 1 JJAF COc1cc(N=[N+]=[N-])c(I)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H]1C 209737962 GIHUCRRFPFTSSY-CXAGYDPISA-N 491.333 4.634 0 1 JJAF CNC(=O)[C@@H]1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220287437 PPKFOHCWRRTPKE-GOSISDBHSA-N 457.509 4.668 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)N[C@H](C)CN(C)C 299875883 DQVGEUDTZIPWGE-WIJPHRNOSA-N 471.601 4.910 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(F)c2[nH]1 586936670 JLQJPEKJXAFUMC-HNNXBMFYSA-N 460.756 4.794 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)cc1 586943959 KQZQUWMTQRPORD-UHFFFAOYSA-N 467.494 4.711 0 1 JJAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)cc(Cl)c3[nH]2)cc1OC 586975670 PLZLNZAMPHHMPL-CQSZACIVSA-N 475.568 4.807 0 1 JJAF Cc1nn(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c(C)c1Br 586978761 GJKUGBKNYGPKGZ-UHFFFAOYSA-N 452.072 4.968 0 1 JJAF O=c1c(-c2nc3c(O)c(Br)ccc3[nH]2)cc(Br)cn1Cc1ccccc1 587006875 RVGZUVVTAPBCGM-UHFFFAOYSA-N 475.140 4.671 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(F)cc(Br)c2[nH]1)c1ccc(F)cc1 587170243 PYORJIDHWXJQLN-SFHVURJKSA-N 478.318 4.672 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(Br)nc2[nH]1 587217158 UGGADUZMFVVMEL-INIZCTEOSA-N 489.370 4.810 0 1 JJAF COc1ccc2c(c1)c([C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2-c1ncccn1 587578916 SHIDKIQFMDLWIH-OZXSUGGESA-N 465.465 4.838 0 1 JJAF NS(=O)(=O)c1ccc(Oc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605692 DQZYWVAKACRNSA-ZEQKJWHPSA-N 489.505 4.535 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c[nH]c3ccc(Br)cc3c2=O)N1 587679997 GKFLAZDZAWLHDG-FVINQWEUSA-N 480.175 4.990 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587740697 FCLWPCZXCQGOLE-MCMMXHMISA-N 463.347 4.543 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)n1 587765894 UXUVLYYBWRMFPA-YEJXKQKISA-N 458.331 4.647 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3ccncc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587765966 LNDOKFVUFNQNGX-TWWFPWMWSA-N 458.375 4.533 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1ccccc12 587833794 OWROPJFHDMJTJE-PZSUSGJMSA-N 468.322 4.774 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1 587842965 XCHPXFYUTOJLDU-SPLOXXLWSA-N 463.372 4.559 0 1 JJAF CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ccnc3c2)CC1 653850675 HJHFTGPFRZTONL-UHFFFAOYSA-N 486.620 4.646 0 1 JJAF COc1ccc(OC)c([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]23NCCc2ccc(F)c(C)c23)c1 962303063 UJAZODGTLWZFLL-IDISGSTGSA-N 470.585 4.917 0 1 JJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2c1cccnc1N1CCN(Cc2ccccc2)CC1 962719270 YPJOULQRFUCISZ-LXFBAYGMSA-N 488.676 4.996 0 1 JJAF CC(C)(C)S(=O)(=O)c1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172549 DBTJWIUZEOBXIU-KDOFPFPSSA-N 475.916 4.619 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2([C@@H](N)Cc1ccccc1)C(F)(F)F 963852234 AYFKDOPYWCZMBF-QVNIBDNGSA-N 492.538 4.959 0 1 JJAF Cc1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1 1772571101 ZUSJHSCJJANLHP-UHFFFAOYSA-N 455.566 4.638 0 1 JJAF Cc1cc2c(cc1N1Cc3cn(CC(F)(F)F)c(=O)cc3NC1=O)O[C@@H](c1ncccc1F)CC2 1772594162 LLMKEJJSPOWDTI-LJQANCHMSA-N 488.441 4.872 0 1 JJAF Cc1noc(C)c1CN[C@H]1CCc2c(sc3ncn(Cc4cccc5ccccc45)c(=O)c23)C1 1772626852 QAWJJGKGGJDOIU-FQEVSTJZSA-N 470.598 4.911 0 1 JJAF O=C1[C@H]2C[C@@H](CN2Cc2ccc(C(F)(F)F)cc2)Oc2ccccc2N1Cc1cccnc1 2356298823 DKZIJNXIWBLGFS-RBBKRZOGSA-N 453.464 4.669 0 1 JJAF CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H]1O)[C@H]1CC=C(C)CC1 2356495819 GHWORRGATPFLPH-ZILSFRPYSA-N 452.632 4.679 0 1 JJAF CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 95567252 LAUDYFGSGTXNOH-ZBLYBZFDSA-N 468.594 4.561 0 3 JJAF COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 95571171 YKNBJBDHWJIMRD-DFHRPNOPSA-N 482.621 4.951 0 3 JJAF CCOc1cc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)ccc1OC 198397686 NGNPLKAATQOIQO-UHFFFAOYSA-N 466.603 4.632 0 3 JJAF CC[C@H](C)N1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129317 IMEHFTTZTMJBMI-RKSVPRLPSA-N 489.616 4.794 0 1 JJAF biogenic COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)c1OC 4052820 NROFLYWUAQNKQU-DHLKQENFSA-N 482.939 4.947 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153922 KZVFTJCXUVENTG-LNXUECGXSA-N 496.966 4.689 0 1 JJAF CCc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793610 DZHVYAXWRNYEFZ-SXOMAYOGSA-N 451.570 4.968 0 1 JJAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@H](C)[C@@H](C)C2 15270628 NPBDBEAGECVQJG-UAGWRWDDSA-N 460.523 4.535 0 1 JJAF biogenic COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCCC4)CC(=O)N23)cc1 15955172 AZGPYFMJMLKULC-SQHAQQRYSA-N 457.574 4.584 0 1 JJAF biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cc3ccccc3s2)ccc1=O 25225117 INEVJTYGQCPLOL-QUCCMNQESA-N 456.567 4.755 0 1 JJAF biogenic C[C@@H](O)c1cc(S(C)(=O)=O)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)O 28821737 WYSFYSZKCNDVLL-VWLHBSKXSA-N 460.979 4.775 0 1 JJAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccccc1 29125980 URMQTQIRNDXWJK-UHFFFAOYSA-N 485.049 4.659 0 1 JJAF CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cc(C(=O)O)ccc12 29473952 OFMLYZSJBDGDBU-UHFFFAOYSA-N 479.544 4.982 0 1 JJAF O=c1ccn(CCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 35833275 VSXSPOQXSWUNCD-UHFFFAOYSA-N 453.586 4.679 0 1 JJAF O=C1c2ccccc2C(=O)N1CCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 40567535 METKVLQDOPZAIZ-HKBQPEDESA-N 488.543 4.857 0 1 JJAF COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCCO 43013618 JDSQJXJTJADCSW-UHFFFAOYSA-N 466.481 4.775 0 1 JJAF CN(C)C(C)(C)COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071678 KUUWCWAKYHMYRG-JOCHJYFZSA-N 497.686 4.725 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N(C)CC(C)C)c(-c3ccccc3)n2)cc1OC 82132606 HVASTILMTAQLBE-UHFFFAOYSA-N 462.594 4.568 0 1 JJAF O=C(O)CCNC(=O)c1ccc([C@@H](Oc2ccc(-n3cc(C(F)(F)F)cn3)cc2)C2CC2)cc1 96269708 HKLKMEZSUSCBQF-QFIPXVFZSA-N 473.451 4.626 0 1 JJAF Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c4ccccc4nc-3c2O)cc1 100703856 RTJJFZRHNUPSLI-UHFFFAOYSA-N 454.555 4.948 0 1 JJAF Cc1cc(-n2nccn2)c(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)cc1Cl 218059763 OOKVSHJMCQIHFA-SFHVURJKSA-N 469.332 4.828 0 1 JJAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CCC[C@H]2C)n[nH]1 220781564 LPEPNWOWLYMLGQ-LJQANCHMSA-N 468.605 4.969 0 1 JJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc2ccn(C)c2c1 261142110 NFSBSZFOCVEERB-FQEVSTJZSA-N 463.921 4.848 0 1 JJAF CC(C)(C)c1cc(=NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)[nH]1 263620708 LLLDJNNXZHGRQO-UHFFFAOYSA-N 460.365 4.570 0 1 JJAF in-vitro CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299885606 VSOZMXRTXSLCOB-GJQIQAERSA-N 496.966 4.689 0 1 JJAF O=C(Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(Cc3ccccc3)CC1)C2)c1ccc(F)cc1 473108546 NDYPNRVSCWMFGK-VSGBNLITSA-N 458.577 4.861 0 1 JJAF Cc1cn(-c2ccnc(Nc3cc(C)c(Oc4ccccc4)c(C)c3)n2)cc1CN1CC(O)C1 473120617 OWZQDTXQILWIAP-UHFFFAOYSA-N 455.562 4.905 0 1 JJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1 586922454 NKZREBPIMHWHIP-UHFFFAOYSA-N 463.275 4.608 0 1 JJAF CCOc1cc(/C=C\c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc(Br)c1OC 586977421 GHDULXXNXHDLJR-TWGQIWQCSA-N 461.312 4.698 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(I)cnc3[nH]2)C[C@H]2CCCC[C@H]21 587027902 UEQKYSYFBFYFDR-XYPHTWIQSA-N 492.386 4.699 0 1 JJAF O=C(N=c1nc(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)[nH]s1)c1ccc(F)cc1 587103730 IRWWOVZYUIKLLX-UHFFFAOYSA-N 466.497 4.702 0 1 JJAF COc1cncc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587237657 KLOSBXWINLQKHH-UHFFFAOYSA-N 470.529 4.511 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(I)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239830 ORJZIKHFKBEKHH-PCMMCCAGSA-N 497.377 4.723 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327919 IELAZSJNRINNPQ-WIOPSUGQSA-N 468.864 4.571 0 1 JJAF O=C1C[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)Oc2c1ccc1c2CCCC1 587513094 HLWBVYNMWDMXSY-HHHXNRCGSA-N 453.586 4.989 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@@H](N1C(=O)c3ccccc3C1=O)C2 587580261 BHULSGOYPRECDH-JBKUBBTJSA-N 469.493 4.722 0 1 JJAF CCc1cccc2c([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn(CC(=O)O)c12 587580727 ZEYIEXVPZXUWOJ-HOFKKMOUSA-N 457.482 4.871 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@H]2C1 587594190 LYFBXCFACWKVAV-YDZJDGOSSA-N 451.519 4.760 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(I)cc32)N1 587732780 MRSGMVAPIAEXAQ-XTZNXHDOSA-N 472.139 4.917 0 1 JJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1I 587738511 OZGYLPHQEVYIGY-VVVCHXIZSA-N 476.127 4.825 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(CN3C(=O)c4ccccc4C3=O)CC2)N1 587762942 VJFDIMTYSGPFJI-CPLRLIKUSA-N 471.370 4.804 0 1 JJAF COC(=O)c1cc(Br)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587844657 OQNAATPWRPYXIX-JKYUHCHBSA-N 463.166 4.822 0 1 JJAF C[C@@H]1CCc2cc(C(=O)N(C)Cc3cc4ccccc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O 653683846 CGYZWZHPCJOISU-QGZVFWFLSA-N 469.541 4.833 0 1 JJAF O=C1C[C@]2(C[C@@H](c3cc(F)ccc3F)[C@@H]1n1cncn1)NCCc1cccc(-c3ccccc3)c12 962670295 RFUVPPXGDCDGIN-RNCAPKPVSA-N 470.523 4.952 0 1 JJAF COc1cc(OC)cc([C@@]2(CCCC(=O)O)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962714368 OLXWKSKGKKFNLP-BVZFJXPGSA-N 459.583 4.705 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)C(F)(F)C(F)(F)F 963081883 VAPSJGYJGYQULP-AUSJPIAWSA-N 492.441 4.578 0 1 JJAF C[C@]1(c2cc(N3CCCCC3)ccc2N)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186560 VGIHUSPAWQLHRK-UNMCSNQZSA-N 467.919 4.794 0 1 JJAF CCOC(=O)[C@@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189772 XBQRNQAWQCZDKI-MBSDFSHPSA-N 477.866 4.918 0 1 JJAF Cc1cc([C@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)s1 963197374 NWNZWKPLOHPSBH-KUHUBIRLSA-N 461.889 4.744 0 1 JJAF CCc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963466812 FORNEKXWHMACKW-RPLLCQBOSA-N 453.542 4.804 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)N2CCc3ncccc3[C@H]2c2cccc(F)n2)c1 963552376 QCLSPQZUDROTLR-QHCPKHFHSA-N 494.448 4.982 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC3CCOCC3)c12 1772635980 XNYZQQCRHQZLCI-UHFFFAOYSA-N 458.559 4.985 0 1 JJAF COc1ccccc1-c1ccc(Nc2[nH]c(=N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cn1 1857585920 IFIVGTKFSDSSPZ-WGSAOQKQSA-N 498.635 4.859 0 1 JJAF COc1ccc2nc(C[C@@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356756097 SMFVPULHZKWYMF-IAGOWNOFSA-N 461.484 4.746 0 1 JJAF CCCCCC(=O)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(OC)cc1 61923142 RZFAOHSDIZQZJQ-UBFVSLLYSA-N 466.557 4.549 0 3 JJAF COc1cc(Nc2nc(NCCc3cccnc3)nc(-c3ccccc3)n2)ccc1-c1cnco1 594027 FVDVIWFUMKDFEB-UHFFFAOYSA-N 465.517 4.995 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)cc1 767316 QRUYKICKCFSQQC-IGKIAQTJSA-N 474.557 4.553 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 772958 WKHAKXNGWHBWAO-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1cccc(C(F)(F)F)c1)C(C)=O)CC(C)(C)O2 776071 KZNLOUPFUZHWRA-UNMCSNQZSA-N 492.538 4.857 0 1 JJAF CN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1nsc2ccccc12 3804600 AKAGMBZAYKLABH-UHFFFAOYSA-N 465.648 4.580 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4044606 LWXPITLYZDZHOI-RWPDHJIBSA-N 485.628 4.688 0 1 JJAF O=C(NCCSCc1ccccc1)c1ccc2c(=O)n(C3CCCCC3)c(S)nc2c1 20102528 ZHLQLNCTKHYLCE-UHFFFAOYSA-N 453.633 4.854 0 1 JJAF Brc1cccc(Nc2ncnc3cc4c(ccn4CCCN4CCOCC4)cc23)c1 21289313 NFCOOGUSNHUTQY-UHFFFAOYSA-N 466.383 4.813 0 1 JJAF COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1 26172248 HKAWCIGAEVMZGN-SFHVURJKSA-N 456.384 4.724 0 1 JJAF O=C1C(=O)N(CCc2ccc(Br)cc2)c2c(Br)cc(Br)cc21 29058237 VVMCRUKMNCLFOC-UHFFFAOYSA-N 487.973 4.746 0 1 JJAF Oc1ccc(CCCNc2nc(NCc3cccc4ccccc34)nc(NC3CCNCC3)n2)cc1 45168171 CYGXGLMJDPQROB-UHFFFAOYSA-N 483.620 4.551 0 1 JJAF CCCCCN1CCC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 45228904 SOTLNERHSXRFBK-OAQYLSRUSA-N 497.583 4.891 0 1 JJAF Cc1cc(C)nc(O[C@H](C(=O)OCc2ccccc2)C(CO)(c2ccccc2)c2ccccc2)n1 72170899 VBWPHRPCMWOIJW-AREMUKBSSA-N 468.553 4.563 0 1 JJAF O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)nn1 95578852 JZMUHLQNGXIGBL-UHFFFAOYSA-N 469.442 4.884 0 1 JJAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)cc1 95603358 SORQUOGGBYJUHP-IARZGTGTSA-N 474.576 4.566 0 1 JJAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(C(C)C)cc1)N2C/C=C/I 100791819 IFHWCFRFKGCQMZ-IUSYCBMESA-N 453.364 4.868 0 1 JJAF CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3F)CC2)CC1 101659424 RPJXRIPHILGMTA-KDURUIRLSA-N 469.619 4.919 0 1 JJAF O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 103302044 TVXXACUKKCMVFU-JOCHJYFZSA-N 454.357 4.505 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccccc2OCC)C1 104639041 NVYJLHJZIMWLDY-SPDCWUBVSA-N 476.617 4.688 0 1 JJAF Cc1ccccc1[C@H]1CCc2cc(Oc3ncc(CNC(=O)CN4CCCC4=O)s3)ccc2O1 145669267 CAFJWFVUPVMRNG-HSZRJFAPSA-N 477.586 4.549 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2C2CCCCC2)cc1 169694824 HIMHXZLIBPKMSI-FCHUYYIVSA-N 478.570 4.677 0 1 JJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(F)c(NC5CC5)n4)ccn23)c1 169704648 OCQIYTZIYVCVQQ-UHFFFAOYSA-N 485.445 4.856 0 1 JJAF O=S(=O)(c1ccccc1-c1ccc(-c2cnc3c(c2)OCCN3)c(F)c1)N1CCCCC1 224760010 BRNHULOHAJPKBM-UHFFFAOYSA-N 453.539 4.534 0 1 JJAF CC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)/C1=C/C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 238753789 DCEVVUKCSPESMF-DIRTWKLVSA-N 462.583 4.842 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)/C=C/c2ccccc2OCC)C1 299881349 NVYJLHJZIMWLDY-HQZAEHEDSA-N 476.617 4.688 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccoc5C5CC5)[nH]c4c3)cc2)CC1 586900959 GZCTWDYVICNPHT-UHFFFAOYSA-N 469.589 4.743 0 1 JJAF COCCN1C(=O)CC[C@H](c2nc3c(F)cnc(Br)c3[nH]2)[C@H]1c1ccccc1Cl 587061047 IAQMNUKKCPCXED-KPZWWZAWSA-N 481.753 4.607 0 1 JJAF CC1(C)Cc2nc(O)c(C(=O)O)cc2[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345328 IUUMKNRUXNKKJC-LVXARBLLSA-N 463.461 4.557 0 1 JJAF CCN(CC)c1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587428609 KQKAXKUZNCPAIY-SKCUWOTOSA-N 473.525 4.636 0 1 JJAF COc1ccc([C@@H]2O[C@H]2[C@@]2(c3c[nH]c4ccccc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587438619 PGCXUOLDEWTTBP-PLOYFGMMSA-N 453.494 4.968 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)cc1O 587539398 IJXKWJQULSEIQJ-UGKGYDQZSA-N 457.276 4.962 0 1 JJAF CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(C)cc(Br)c21 587547772 RRJLZOFQWIUOAK-NTKDMRAZSA-N 480.314 4.687 0 1 JJAF CC(C)(C)OC(=O)NC[C@@]1(CCCCC2OCCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567992 AZAJJPXDTKSUGV-WXVAWEFUSA-N 499.560 4.551 0 1 JJAF COc1cccc(I)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572483 VKMZTEGUBRNVQC-NQIIRXRSSA-N 474.250 4.708 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2[nH]cc(I)c2c1 587572800 WWWNLIDMAUCQBN-FXAWDEMLSA-N 484.249 4.576 0 1 JJAF O=C(O)CC[C@@]1(CCC(=O)c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615019 UUJHEABGXRWBPV-ZJSXRUAMSA-N 452.484 4.682 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)N(C)C)c(=O)c3ccccc23)c(O)c1 587665612 LMOSVZGOQHNRDQ-UHFFFAOYSA-N 452.624 4.870 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc3c(c2)OCO3)(C(F)F)N1 587723429 WWASFUUQMDTDLU-WVDJIFEKSA-N 456.258 4.585 0 1 JJAF CCOC(=O)[C@@]1(c2cc(C)c(OC)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807204 LWVIBZUBWASALP-FPTDNZKUSA-N 450.348 4.555 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(COc2ccc(OC)cc2)n1 587865893 NWTCWUMNXQAMLV-UHFFFAOYSA-N 486.450 4.898 0 1 JJAF CCOC(=O)/C=C/c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 621431664 TYQRNLFPWNMRHR-OSBDDZKNSA-N 472.541 4.739 0 1 JJAF CSc1snc2sc([C@@]3(c4ccccc4)N[C@H](C(=O)O)Cc4cccc(F)c43)c(N)c12 962900414 IKPJFBYZCJJIAS-FPTDNZKUSA-N 471.604 4.692 0 1 JJAF Cc1ccnc2c1CCN[C@@]2(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1 963070404 NLTXYRQEFDETAF-DEOSSOPVSA-N 472.580 4.682 0 1 JJAF O=C(NC1CCCC1)[C@H]1CN(c2ccc(C(F)(F)F)cc2)CC(=O)N1c1ccc2ccoc2c1 1772610862 BZYPETOEQDXZFQ-OAQYLSRUSA-N 471.479 4.732 0 1 JJAF Cc1c(C(=O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cnn1-c1nc(O)c2c(n1)CCC2 1857613461 XUVADMAJXMHMOO-SFHVURJKSA-N 453.546 4.569 0 1 JJAF Cn1nccc1-c1nnc(N2CCC[C@H](NC(=O)c3ccc(F)cc3C(F)(F)F)C2)c2ccccc12 1857638681 NELPOMHSDOHDLD-INIZCTEOSA-N 498.484 4.587 0 1 JJAF CCCN(C(=O)Nc1ccccc1F)[C@@H]1CCc2[nH]c(=NCc3ccc(C(=O)OC)cc3)sc2C1 1857773548 FXCLALPHBRAYPE-LJQANCHMSA-N 496.608 4.904 0 1 JJAF N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(NC(=O)Cc3ccccc3)cc2C1 1911578700 BVLWJONDGVKQML-HSZRJFAPSA-N 468.384 4.587 0 1 JJAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)CC(C)(C)CC(=O)O)C=C3C)[nH]c2c1 2356309701 GDSLVWFHWCQNHR-IRFCIJBXSA-N 469.626 4.976 0 1 JJAF CC=C(C)C(=O)OC[C@H]1[C@@H](c2ccc(OC)c(OC)c2)OC[C@@H]1Cc1ccc(OC)c(OC)c1 2356460543 ZODXGUUEHGOUMO-LZCXECNNSA-N 470.562 4.777 0 1 JJAF COc1cc2c(c(CC=C(C)C)c1OCC=C(C)C)O[C@@H]1COc3cc4c(cc3[C@@]1(O)C2=O)OCO4 2356492271 ZIBCRIPVTQFOIK-YWEHKCAJSA-N 494.540 4.502 0 1 JJAF O=C(c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCCCC1)O2)N1CCC(O)CC1 789595 XEEOGGMMHJOGGT-VWLOTQADSA-N 466.597 4.781 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)cc1 789999 JEEJEQRDWIFDJO-QPFMRVPKSA-N 497.639 4.908 0 1 JJAF Cc1ccc(OCCn2cc(Nc3ccccc3)c(=O)n(CCOc3ccc(C)cc3)c2=O)cc1 1861269 MTNBGQUCYKOINE-UHFFFAOYSA-N 471.557 4.528 0 1 JJAF Cc1c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2123298 ZBFPZTIBQSFXMD-QFIPXVFZSA-N 475.541 4.890 0 1 JJAF COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(C)c(F)c3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1 4759589 XMIXNJSBLHYZSB-HFZDXXHNSA-N 476.504 4.994 0 1 JJAF CCc1nnc(NC(=O)C2CCN(C(=O)c3cc4sccc4n3Cc3ccc(F)cc3)CC2)s1 9847904 SVSXOQGMOHHXOQ-UHFFFAOYSA-N 497.621 4.795 0 1 JJAF O=C(O)CCC[C@@H](c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 13733223 HQAGYVZFEKMBFE-QHCPKHFHSA-N 472.994 4.643 0 1 JJAF CCC(=O)O[C@H](c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1ccccn1)C(C)C 29241720 XFXRECYNQQWGHJ-NRFANRHFSA-N 461.440 4.845 0 1 JJAF O=C(O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 34048635 OBVXBVYPQXBKIE-MHZLTWQESA-N 459.586 4.847 0 1 JJAF O=C(CN1CCC(O)CC1)O[C@@H]1CC2(N3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 40403675 HGRFZFDCIBEZJL-ABQAWVCCSA-N 488.672 4.571 0 1 JJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(OCc2cccc(O)c2)C1 43152664 LOLYQCAGADWETQ-UHFFFAOYSA-N 458.602 4.623 0 1 JJAF COc1cccc([C@@H]2C[C@@]3(CC(C)(C)NC(=S)N3)Oc3cc(OC(C)=O)c(Cl)cc32)c1 45372706 MHYANEDOVYJLQT-SBUREZEXSA-N 460.983 4.531 0 1 JJAF Cc1cccc(-c2ccccc2)c1Nc1nc(NCc2ccc3c(c2)OCCCO3)[nH]c(=O)n1 64527690 ZQWDTDRSRPLLHZ-UHFFFAOYSA-N 455.518 4.657 0 1 JJAF Cc1cc(Cc2cc(C)c(NC(=O)CN3CCCC3)c(C)c2)cc(C)c1NC(=O)CN1CCCC1 66098756 FHHLUWHMVODYIQ-UHFFFAOYSA-N 476.665 4.580 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N(C)C3CCCCC3)c(C)nn2-c2ccccc2)cc1 73165074 LZJNFCVJVFKBPQ-UHFFFAOYSA-N 466.607 4.695 0 1 JJAF COc1cccc(CCNc2nc(NCc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3n2)c1 82119810 CZHCSCMEBOZVOM-UHFFFAOYSA-N 488.544 4.651 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NCCC(C)C)c2cc1OC 82130176 DGRQRUHVAZPEQV-UHFFFAOYSA-N 453.562 4.571 0 1 JJAF COc1cc(-c2nc(NCc3ccccc3F)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167276 KPYWDZMFGVEEMF-UHFFFAOYSA-N 450.470 4.884 0 1 JJAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82177757 VJHNOUNRBIJNET-AREMUKBSSA-N 495.639 4.735 0 1 JJAF COc1cc(S(=O)(=O)c2cccc(OCc3ccccc3)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 96175318 XKTOKRVNJRLCMK-DVECYGJZSA-N 488.609 4.948 0 1 JJAF O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(I)cc1 96286198 YFEMXNMSQVETGA-FLFQWRMESA-N 483.265 4.623 0 1 JJAF CCC(=O)N(c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1ccncn1 142634405 VOLNJJWXIJIGTL-IBGZPJMESA-N 466.545 4.808 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)NCCc1ccccc1)CC2 144139790 SOADQIJPOYRFEJ-UHFFFAOYSA-N 476.548 4.829 0 1 JJAF Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3CCC3)cn2)no1 146254002 WIJNCXRCTJRBNB-LAJNKCICSA-N 452.477 4.815 0 1 JJAF Cc1ccc(C(=O)[C@H]2CC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2)cc1C 169339989 NSKCDDKIJVEIDK-RBUKOAKNSA-N 483.615 4.798 0 1 JJAF CC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)c1C(F)(F)F 169707678 BJCOQUYFYJFZAB-UHFFFAOYSA-N 499.497 4.616 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2cc(CC(C)(C)O)ccn12 206114690 APMBCYIWRRINRK-UHFFFAOYSA-N 481.503 4.771 0 1 JJAF O=C(c1ccc(F)cc1-c1ncccn1)N1[C@H]2CC[C@H]1[C@H](Nc1ccc(C(F)(F)F)cn1)C2 221045434 WJTBMGXVHHAJMD-IPELMVKDSA-N 457.431 4.554 0 1 JJAF COC(=O)[C@H]1[C@H](c2ccc(-c3ccc(I)s3)cc2)C[C@H]2CC[C@H]1N2C 253636688 ADBVHMDNZYEBHZ-OLMMMNRUSA-N 467.372 4.759 0 1 JJAF COc1cc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cc1F 586927184 VQNLSWNIRQWSFR-UHFFFAOYSA-N 489.569 4.551 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)cc2[nH]1)c1ccc2c(c1)OCCO2 586950364 VFHSKTKBNLQYST-UHFFFAOYSA-N 486.347 4.564 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1Br 586979083 GDBQYFNWZHZMQS-UHFFFAOYSA-N 470.043 4.775 0 1 JJAF Brc1ccc2c(cnn2CCc2nc3ccc(I)cc3[nH]2)c1 587002753 NOPINSYNVKODSI-UHFFFAOYSA-N 467.108 4.522 0 1 JJAF O=C(NC1(c2nc3cc4c(cc3[nH]2)OCCO4)CCOCC1)OCC1c2ccccc2-c2ccccc21 587236938 AQFVHNYJWLZMCX-UHFFFAOYSA-N 497.551 4.879 0 1 JJAF COC(=O)C[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322424 GZPAAQMEJVYXTK-GMAHTHKFSA-N 486.293 4.506 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(OC)cc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587505682 VHJDYEDECMMBLY-QHCPKHFHSA-N 459.336 4.760 0 1 JJAF CN1CCN(c2cccc(Br)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587540874 RLXGWKABBLRWNC-RCZVLFRGSA-N 495.373 4.609 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc(-c2ccc3c(c2)OCCO3)cs1 587613812 QRJQLKYNUWDRHF-XUZZJYLKSA-N 459.479 4.990 0 1 JJAF COC(=O)C[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587683050 TXPHKHBSHHHPIO-JEOXALJRSA-N 471.164 4.692 0 1 JJAF COC(=O)[C@@]1(/C=C/c2ccccc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587684613 ZETZOWRSWQTOLO-IGHNWBDASA-N 483.175 4.967 0 1 JJAF Cc1cc2c(cc1Cl)C(=O)[C@H]([C@@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)O2 587701501 UURNNYMRBZZKSK-AHBCHLHISA-N 452.707 4.543 0 1 JJAF 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0 1 JJAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356312667 CPVUBIQCNQMZQQ-MBMZBARGSA-N 487.641 4.574 0 1 JJAF COC(=O)C[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)C=Cc5ccccc5)[C@H]4CC1)[C@H]32 2356495969 NUCTZCUWTKEPJD-NDMKBUGQSA-N 486.612 4.573 0 1 JJAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356538955 XMPORRMUVWJINB-KWMGIJSESA-N 450.704 4.771 0 1 JJAF COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)ccc3C(=O)N12 61959424 WBGWAXVNNGRIFK-MBPYSEENSA-N 458.489 4.535 0 3 JJAF CCOc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@@H](CO)Cc1ccccc1 773473 LMJZVMXGAILESQ-OAQYLSRUSA-N 460.505 4.880 0 1 JJAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 775703 GWMDVIJCLHMEED-SWLSCSKDSA-N 483.403 4.556 0 1 JJAF CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 776749 QLGSCGDCKTTWMK-OFVILXPXSA-N 492.664 4.735 0 1 JJAF 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499.615 4.917 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCC1CC1 169696739 KHXDEFIWKFRPTM-ZEQRLZLVSA-N 458.514 4.629 0 1 JJAF CC(C)n1c(=O)nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c1=O 200523250 SOXGLRSLVYLHIY-UHFFFAOYSA-N 489.963 4.684 0 1 JJAF O=C(c1ccc(F)c(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ccccn3)n1C2 215920092 XOBAFBCJBBPMMO-IINYFYTJSA-N 451.811 4.511 0 1 JJAF CC(C)(O)[C@H](O)[C@H]1C[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@H](O)O1 255219693 IKJQENAHDRKFKL-LSSNSOKOSA-N 490.725 4.808 0 1 JJAF CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)CC1 299866952 XCHLPUGRSBIIPE-UBFVSLLYSA-N 482.577 4.628 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3cnc(Cl)[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012806 ZSZSGVRQIUOEDG-KWESATGZSA-N 497.380 4.588 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cccc(C(=O)O)c3[nH]2)cc1OC 587056553 IWBHNIRQVNBMJA-UHFFFAOYSA-N 451.866 4.851 0 1 JJAF 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0 1 JJAF CCOC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(Br)cc1 587620814 HORFFRXETQNBKE-UHFFFAOYSA-N 491.139 4.977 0 1 JJAF CCOc1ccc(-c2nn(Cc3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc1OCC 587668901 IFJHANYXSRXJEA-UHFFFAOYSA-N 460.530 4.926 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc(F)cc(F)c3)c(=O)c3ccccc23)cc1OCC 587670860 IVOGUFMFMSTSPP-UHFFFAOYSA-N 450.441 4.828 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(OCCN)cc2)N1 587745496 FVPFLOPNBZPYHN-FYSMJZIKSA-N 455.371 4.752 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)CC1 587770758 UCTGMQNZDQMMHJ-VOIUYBSRSA-N 475.402 4.849 0 1 JJAF COCOc1ccccc1[C@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587774203 TXELYUFWVFXEHR-WNSKOXEYSA-N 457.343 4.792 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccnc(Cl)c2[nH]1 587786989 IXQHEQRDMXOSJZ-UHFFFAOYSA-N 455.854 4.585 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587797132 LVLMUSOLPYBPIH-VOIUYBSRSA-N 476.386 4.814 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 587797798 UIMLDSYPUQACLQ-HJPURHCSSA-N 499.428 4.764 0 1 JJAF O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CCOC2)c1O)Nc1cccc(Cl)c1Cl 653861050 HPVAPKMUIUWTEX-SECBINFHSA-N 465.742 4.559 0 1 JJAF CC[C@]1(c2c[nH]c(C(=O)NCc3cccs3)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962618147 CZUIDJQUPRSTOK-CPJLOUKISA-N 453.608 4.553 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(C)cc1C)N(C)[C@@H](C)C2 962628285 LTTIHPBJGZDEPF-WTYVLRPYSA-N 479.642 4.892 0 1 JJAF COc1cccc(-c2n[nH]cc2[C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 962638464 UCMORFNEIGFYMD-UPVQGACJSA-N 491.544 4.624 0 1 JJAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1OC1CCCC1 962707311 PJSZALPMTJZZQK-WIYYLYMNSA-N 453.432 4.863 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(Cl)cc2)(c2ccc3c(c2)OCO3)N1 962961635 GWYPJFANFHJASN-SBUREZEXSA-N 478.278 4.891 0 1 JJAF Nc1c([C@]2(c3ccccc3)c3ccc(F)cc3C[C@@H]3CCCN32)sc2nc(O)c(C(=O)O)cc12 963113698 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Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)cn1 1857748147 KAUPFNDRYSGICT-FDDCHVKYSA-N 493.681 4.556 0 1 JJAF CC1(C)CC[C@]2(C=C3C=C[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C1 2356628286 NVEFZOPUSFIEIO-OVCVWJMUSA-N 458.683 4.615 0 1 JJAF CC(=O)N(C)[C@@H]1CCN(c2ccc(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)C1 3963310 YVYFRVNLNFDVOJ-XMMPIXPASA-N 455.002 4.809 0 1 JJAF COc1c(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O 13454497 GLPQOACEPRECSA-UHFFFAOYSA-N 451.563 4.865 0 1 JJAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccccc1 13553485 QTZRBAHJKMPGBS-HXUWFJFHSA-N 469.921 4.588 0 1 JJAF CC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 13597290 JNLRDLXILRYUQT-UQFHLAKRSA-N 472.629 4.757 0 1 JJAF CCCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832284 GRIMYPQEIIHKDQ-UHFFFAOYSA-N 467.533 4.842 0 1 JJAF CCCCC(=O)c1c(O)c(C)c(OC)c(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)c1O 14587078 PNNYCUAGHQFSTE-UHFFFAOYSA-N 460.523 4.787 0 1 JJAF biogenic O=C(OCC(Cl)(Cl)Cl)N(C(=O)OCC(Cl)(Cl)Cl)c1onc2c1CCC2 28346106 QVMHQYCOVJJFQN-UHFFFAOYSA-N 474.939 4.983 0 1 JJAF COc1ccc2cc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1 29134237 PAGRLELOHWXHCM-RPFZEFQRSA-N 463.622 4.936 0 1 JJAF CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2ccccc2C(F)(F)F)/C(=C(\O)OCC)C(C)=N1 29399547 SZNFURSXANNJSK-PMIVHWTLSA-N 469.456 4.840 0 1 JJAF CCC1(CC)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 29411130 SKGRTEMWUXRRIA-MXFKJGIDSA-N 473.698 4.644 0 1 JJAF Cc1cccc2c1CCC[C@@H]2C[C@@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F 34074058 NGYTUHRRJCITEK-IQMFZBJNSA-N 460.452 4.547 0 1 JJAF CC(=O)Nc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(C)c(-c3ccccc3)[nH]2)cc1 36216144 KAYSNOPBUSXWOH-SVBPBHIXSA-N 493.611 4.540 0 1 JJAF COc1cc(Nc2cc(-n3ccc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc(OC)c1OC 36741095 MTANHBKDGPLSPD-UHFFFAOYSA-N 463.534 4.501 0 1 JJAF O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)cc1)Cc1cccc(Cl)c1 49036695 YDSMSHNQYDFGLW-UHFFFAOYSA-N 474.373 4.565 0 1 JJAF Cc1nc(-c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)cs1 58583419 FGEZCXSLGZDZKQ-HHHXNRCGSA-N 499.688 4.803 0 1 JJAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(C(F)(F)F)o1)Nc1ccccc1-3 72120397 OHFUKFJVNFUBSE-HXUWFJFHSA-N 492.457 4.822 0 1 JJAF COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccco5)cc4)nn23)cc1 72126905 WCCONWJDGYGTES-UHFFFAOYSA-N 480.488 4.591 0 1 JJAF Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(Br)cc2c1=O 73169491 TXHNPJIYIXRBRG-UHFFFAOYSA-N 458.352 4.983 0 1 JJAF COc1cccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3cc(OC)c(OC)cc23)c1 82125699 SIHMENSRMPZYJO-UHFFFAOYSA-N 499.615 4.590 0 1 JJAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC 82136547 LWSQLPMHVXSQAE-UHFFFAOYSA-N 493.627 4.895 0 1 JJAF CC(C)CN(CC(C)C)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82143055 LLCJMGJHXWLUCU-UHFFFAOYSA-N 450.539 4.832 0 1 JJAF Cc1ccc(CNc2ncnc3c2nc(CCc2ccccc2)n3CCCN2CCCC2=O)cc1 82179313 VIFKOJCRBQAFKA-UHFFFAOYSA-N 468.605 4.545 0 1 JJAF CC(=O)NCCn1c(C2CCCCC2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189193 OOTYBLZZXXPDOO-UHFFFAOYSA-N 475.424 4.972 0 1 JJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H](C(=O)O)[C@@H]1C(=O)O 100829428 JMEMBXFRHGMSIN-JLLPCOHGSA-N 492.959 4.732 0 1 JJAF COc1ccc(NC(=O)c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)cc1 103246660 ISAUBEDDKVLXKR-UHFFFAOYSA-N 493.368 4.910 0 1 JJAF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 104489835 CSPNLYGPJOWJKR-HLIRBWCUSA-N 450.579 4.507 0 1 JJAF C/C=C(\C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 119269134 GQSRIBUSVVSLSQ-XNSQMLDJSA-N 462.715 4.937 0 1 JJAF in-man CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1Cl 139615961 CRNGYYYGPGRTAC-GFCCVEGCSA-N 472.369 4.804 0 1 JJAF C[C@@H](C1CCCCC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 169706625 KTAKVDASVPBVHO-SFHVURJKSA-N 456.598 4.669 0 1 JJAF CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 200480361 KCOGGROHLKTVAE-BWKNWUBXSA-N 458.002 4.632 0 1 JJAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@H](O)CN2[C@H]1c1cccc(Br)c1 299813487 WZARXYOKTSMXLU-WWGKXEARSA-N 477.830 4.647 0 1 JJAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1Cl 299820013 FYGMIPYNZJMUEQ-XMMPIXPASA-N 472.850 4.579 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)cc2[nH]1 586938535 WMBKNJHGYKSINL-MRXNPFEDSA-N 468.442 4.715 0 1 JJAF CC1CCC(NS(=O)(=O)Cc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)CC1 586952236 FEWMLOBIVYTQGY-UHFFFAOYSA-N 492.439 4.903 0 1 JJAF O=C1CC=C(c2nc3cc(Br)c(Br)cc3[nH]2)NN1Cc1ccc(F)cc1 587163382 KYGMXBHJCJOOEM-UHFFFAOYSA-N 480.135 4.505 0 1 JJAF CSc1sc(-c2nc3ccc(O)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182378 FTWPTIJRVPGFGA-UHFFFAOYSA-N 494.401 4.506 0 1 JJAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(I)c1O 587508203 OBZJFXVRAAOLOT-SFHVURJKSA-N 464.299 4.981 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCOCC2)c(Br)c1 587541068 SLXFGGWAFYUGLG-ZJSXRUAMSA-N 482.330 4.694 0 1 JJAF CN(C)CC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543115 HLAFBLUAJIJYLM-URXFXBBRSA-N 468.347 4.964 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCN1CCOCC1)c1cc2ccccc2o1 587597407 UWGWXTRZPOZKIN-LBNVMWSVSA-N 471.509 4.718 0 1 JJAF CS(=O)(=O)c1cccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604969 ALTKNWZASRSDAW-IGKIAQTJSA-N 472.518 4.701 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3nnc4c(n3)[nH]c3c(C)cccc34)c(=O)c3ccccc23)c(O)c1 587666528 CJXOCOPQGLQRSW-UHFFFAOYSA-N 491.555 4.732 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OCc3ccccc3)C[C@H]2C)N1 587761965 RPQRMWWPVDGTIO-LNPFQXMTSA-N 461.375 4.996 0 1 JJAF COC(=O)[C@]1(c2ccccc2Br)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962643016 OVZZBPOSVOXXCW-HFZDXXHNSA-N 477.402 4.613 0 1 JJAF N=c1sc(-c2cccs2)nn1C[C@]1(c2ccco2)c2c(F)cccc2C[C@@H]2CCCN21 963098293 PDZJBQADLSMUBL-HJPURHCSSA-N 452.580 4.849 0 1 JJAF COc1cc(OC)cc([C@]2(c3cncc4ccccc34)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963238500 ZKWNDZUASAKEDP-PQHLKRTFSA-N 491.547 4.691 0 1 JJAF COc1ccc(C2=COc3cc(O)c(OC)cc3[C@]23NCCc2c(OC)ccc(Cl)c23)cc1 963256546 DNTUXTIVFQWIMX-SANMLTNESA-N 465.933 4.894 0 1 JJAF COc1ccc(F)c([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1 963446203 HYINKMVECLTMCP-HOFKKMOUSA-N 458.489 4.731 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(CN2CCN(C)CC2)cc1)C1CCCCC1 963605626 GSQAEZLRONVLJW-SMSORMJASA-N 477.693 4.809 0 1 JJAF Cc1cccc2c1[C@H](c1ccc(Cl)cc1-n1cncn1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903701 DWSAGFKOPPDYQD-JPYJTQIMSA-N 482.968 4.955 0 1 JJAF CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772600548 VTZCNHYFEQAFGK-RHHPEKOXSA-N 478.552 4.914 0 1 JJAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CCC2)n1 1857545477 BHUUINRBENUDAJ-SUMWQHHRSA-N 474.899 4.629 0 1 JJAF O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12 1857602066 OBKGMFTZHLFUKJ-UHFFFAOYSA-N 486.959 4.586 0 1 JJAF Brc1c(-c2nc3ccccc3c(=NCCCN3CCCC3)[nH]2)[nH]c2ccccc12 1857632138 VJWSBFVQPJWIIO-UHFFFAOYSA-N 450.384 4.860 0 1 JJAF CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@]3(C)C[C@H](C(C)=CCC=C(C)C)CC[C@H]23)OC[C@H](O)[C@@H]1O 2356571082 IDBOOCJKJVAGAO-QJLQVZQLSA-N 464.643 4.537 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)O[C@]5(C(C)(C)O)CC4)CC[C@]23C)OC1=O 2356619773 SVHDHMUOWLYCDS-LKSRWDSPSA-N 496.644 4.711 0 1 JJAF O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 201472820 GAWPOJZFQXDOOI-INIZCTEOSA-N 457.313 4.816 0 3 JJAF COC(=O)[C@@]12CCCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)NCCC(C)C 203472269 GFLHLHFZNLXVPG-QFQXNSOFSA-N 475.029 4.511 0 3 JJAF CC(C)OCCCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161370 TUUMGAZRFXSMNF-JIPXPUAJSA-N 480.008 4.668 0 1 JJAF biogenic CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C 3978306 MUUQATOBEVXSBH-CJUVLFFZSA-N 482.573 4.561 0 1 JJAF in-vitro COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)c1 4052855 REPFKBQVWMBAFB-UKILVPOCSA-N 482.939 4.947 0 1 JJAF CCCCc1nc(-n2cccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832350 DYJIADRMZYLJKS-UHFFFAOYSA-N 467.533 4.610 0 1 JJAF CO[C@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCn1ccnc1 29484106 LWRFTIKWYSWCIP-DJESZUOASA-N 481.641 4.869 0 1 JJAF O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2cc(O)ccc2S(=O)(=O)N1 49089243 OMCDXHFWBWVZIU-UHFFFAOYSA-N 477.325 4.523 0 1 JJAF COc1ccc(Oc2nc(NCCc3ccc(OC)c(OC)c3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 82066054 DJIWYTMRLNJFDW-RTBURBONSA-N 493.608 4.827 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)OC[C@H]3CCCN3C)C(C)C)co2)cc1 82070288 HOGBWQRCVWBBDE-QPPBQGQZSA-N 485.625 4.693 0 1 JJAF COc1cc2nc(NCCc3ccc(Oc4ccccc4)cc3)nc(NC[C@H](C)O)c2cc1OC 82129372 ABTFXPJFNBSAEO-SFHVURJKSA-N 474.561 4.887 0 1 JJAF CCC(=O)c1ccc(N(CC)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1 84729565 WXSOOMLDZMLHSK-UHFFFAOYSA-N 451.596 4.648 0 1 JJAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(C(=O)C5CCCCC5)C4)c4ccccc43)c(F)c2)cn1 95587273 JFFGVOPJUAANHG-GDLZYMKVSA-N 486.591 4.823 0 1 JJAF CNc1nc(C2CCCCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 96271670 QTWZLGJMQCNKFJ-UHFFFAOYSA-N 476.547 4.513 0 1 JJAF COc1cccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c4ccccc4nc-3c2O)c1 100705502 AGNXRXOMWTUCKL-UHFFFAOYSA-N 488.544 4.787 0 1 JJAF CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC1(CC)CC 101243023 JNYGGWPRWHVUGL-JCMHNJIXSA-N 459.550 4.519 0 1 JJAF CCOC(=O)[C@@H](C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1 103203792 LUOFANMSYIPEQA-SNVBAGLBSA-N 450.969 4.737 0 1 JJAF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C1 104578611 XJPDYVIQRNXQRH-HLIRBWCUSA-N 456.627 4.887 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC[C@H]1C2 113190613 KREGZZULLKPJOT-IBGZPJMESA-N 464.491 4.931 0 1 JJAF CS(=O)(=O)Nc1ccc(S(=O)(=O)N(CCC2CC2)c2sc3ccccc3c2Cl)cc1 115231011 MDQYFXBLALCVBY-UHFFFAOYSA-N 485.052 4.922 0 1 JJAF CC(=O)c1ccc(OCc2cccc(Oc3ccc(-c4nn[nH]n4)cn3)c2)c(C(F)(F)F)c1O 149436639 CKZVZHCCDNZZSV-UHFFFAOYSA-N 471.395 4.560 0 1 JJAF CCOC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169292192 VDPQBRQFCNNNCG-MFSJNOQSSA-N 476.447 4.871 0 1 JJAF COc1ccc([C@@H]2C[C@@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2Cc2cccs2)cc1 169299451 LTYXGNHXKMKEOW-CCDWMCETSA-N 464.566 4.704 0 1 JJAF CC1=C[C@@H]2[C@@H]3C(=O)N(NC(=S)Nc4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3[C@@H]1C[C@@H]2C(C)C 169305912 DNNHVBUQDMNFSK-KAISUZLGSA-N 452.407 4.664 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3ccncn3)ccc12 215503359 BNGKWMASYWSYNL-UHFFFAOYSA-N 478.427 4.659 0 1 JJAF C[C@H](N[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@H](O)c1ccc(O)cc1 253684721 PKWZGDXLAFMGMS-ULPPEPQHSA-N 464.565 4.961 0 1 JJAF NS(=O)(=O)c1ccc2nc(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)sc2c1 299834513 JNVXFQBYCCMGNM-HXUWFJFHSA-N 468.991 4.953 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1 299885881 WFUYPWVFHODYLF-RWMDARQSSA-N 483.561 4.730 0 1 JJAF O=C1N[C@@]2(CCCC[C@@H]2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 474605840 GMCBLGFSNMWJPX-LEAFIULHSA-N 495.067 4.891 0 1 JJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Cl)ncc(Br)c2[nH]1 586999838 IVMZSWHAIGQAQW-UHFFFAOYSA-N 471.492 4.615 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1OC 587057074 NJFMZBYUKBRTQG-UHFFFAOYSA-N 465.893 4.924 0 1 JJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 587201365 YMEDRSDIAMJDRH-UHFFFAOYSA-N 495.175 5.000 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]1c1ccc(F)cc1 587349860 VWEGBPYDYNCQMF-IRPSRAIASA-N 476.463 4.847 0 1 JJAF COC(=O)c1cccc(OCCOc2cccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2)c1 587399571 KYKNPRLXGCQAIL-MHZLTWQESA-N 461.514 4.702 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)c(CSc3nncn3C)c1)CC2=O 587490442 GKBQOCCTLDUAPW-DEOSSOPVSA-N 453.564 4.655 0 1 JJAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587571212 ZVQCIOCEKQRLSE-RPLLCQBOSA-N 479.479 4.786 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3cccc(Br)n3)c(=O)c3ccccc23)c(O)c1 587665806 REBRHOAZJQYFJP-UHFFFAOYSA-N 465.351 4.762 0 1 JJAF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(=O)N(C)C 587698700 ZTZOBKGCBGNUKI-QKVFXAPYSA-N 499.808 4.731 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587791023 DZEMVILGFLICIJ-ZLOXQWCVSA-N 489.341 4.588 0 1 JJAF COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1SCC(=O)O 587841864 BZGRNJQZYUQHHU-PRWKNARSSA-N 454.361 4.571 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]1(c1ccccc1)[C@H](N=O)C(=O)Nc1cccnc1 962400142 SOICQPCLQQBQQT-RSXGOPAZSA-N 471.586 4.557 0 1 JJAF CCc1ccc2c(c1)C(=O)c1ccccc1[C@]21N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700109 PRPADZXSGXVRSE-RDGATRHJSA-N 469.434 4.842 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(C[C@H]3CC[C@]1(C(=O)O)C3(C)C)N2C(=O)OC(C)(C)C 962711461 PIJLYHUDLIIEGP-JODJMAOFSA-N 487.568 4.583 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@H](c2cccc(S(=O)(=O)CC3CCCCC3)c2)N1)C(F)(F)F 962774926 YQLHCRSBWUDNAQ-YADHBBJMSA-N 465.537 4.776 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1nccnc1-c1ccccc1)N(C(=O)c1ccccc1N)CC2 963152334 ZYFVLOMPAZKDCW-MHZLTWQESA-N 466.541 4.531 0 1 JJAF O=C(O)c1ccccc1-n1cccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186431 QNTIFNSTLYRVQJ-QFBILLFUSA-N 464.827 4.536 0 1 JJAF Cc1cccc2c1[C@@H]([C@H]1CCN1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853930 JZYDRJCZYZYMHX-DBXWQHBBSA-N 460.571 4.682 0 1 JJAF CSc1cccc(N2C(=O)CN(c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NC2CCCC2)c1 1772632049 XMSLFKNLCQKGIF-NRFANRHFSA-N 477.552 4.708 0 1 JJAF Cc1cc(NC(=O)COc2ccc3c(=O)ccoc3c2)cc(NC(=O)c2ccc(N(C)C)cc2)c1C 1857552920 UJORVBJPDZASIQ-UHFFFAOYSA-N 485.540 4.746 0 1 JJAF FC(F)(F)c1cccc(Nc2cc3nc(Nc4ccc(N5CCOCC5)cn4)[nH]c3cn2)c1 1857596981 YXBSLSDWHOVTAZ-UHFFFAOYSA-N 455.444 4.696 0 1 JJAF COc1cc(F)c(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)c(F)c1 1857759536 ZFEUWTMEXIDLMB-UHFFFAOYSA-N 487.488 4.580 0 1 JJAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2c1NCCC2 1911582642 ZJHUQSILOBTKBK-TVNSMHFRSA-N 460.599 4.764 0 1 JJAF Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)[C@@H](C)C(=O)NC(C)(C)C)cc12 4355889 JVQJAESWJNHISG-KRWDZBQOSA-N 464.591 4.934 0 3 JJAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@@H](CC(=O)NC2CCCCC2)C1 61923444 CMCMLZDYCPBGAZ-JOCHJYFZSA-N 457.659 4.707 0 3 JJAF COC(=O)C1(C(=O)OC)C[C@H](c2cccs2)N(Cc2ccccc2OC)[C@@H]1c1ccc(F)cc1 95567922 NTKFGTNIDJYEMO-NFBKMPQASA-N 483.561 4.917 0 3 JJAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 263590263 FCWZBCHWHCNLBP-NQIIRXRSSA-N 456.926 4.570 0 3 JJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cc(OC)cc(OC)c2)cc1 767325 XZQULMKNWBRDGS-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 767686 XKZOIVGXXRNVGE-BDYUSTAISA-N 474.557 4.553 0 1 JJAF CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 777541 NLDCORYNDLHFSY-HSZRJFAPSA-N 481.662 4.930 0 1 JJAF Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cccc(Br)c1 2523960 HNEYEXHBUNLRSO-UHFFFAOYSA-N 487.301 4.874 0 1 JJAF CNC(=O)c1ccc2ccn(C3CCN(CCc4c(OC)ccc5c4OC(C)(C)CC5=O)CC3)c2c1 11688835 KRKZTSDKJPIHBI-UHFFFAOYSA-N 489.616 4.633 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1Cc1cccs1 16031719 HWTLODZLFFSIIU-QPPBQGQZSA-N 461.974 4.768 0 1 JJAF biogenic Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1 45168774 KPWLCPAQTMVYCV-SANMLTNESA-N 487.648 4.996 0 1 JJAF COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3ncccn3)CC2)c1 45496908 IWPZKLGRHSHYJD-UHFFFAOYSA-N 460.622 4.642 0 1 JJAF in-vitro CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 72118738 KNGIOGDQNGEKIC-HSZRJFAPSA-N 474.630 4.757 0 1 JJAF COc1cc2nc(NCCCOC(C)C)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130447 GNHQVAJMMYXSIM-UHFFFAOYSA-N 484.597 4.546 0 1 JJAF CC(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741101 IKJGALHPRIKCMY-UHFFFAOYSA-N 477.941 4.532 0 1 JJAF CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1 95562232 DOVXBLIHDMNTJS-GTUZIGPTSA-N 450.623 4.780 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CCN(CC2CCCC2)CC1 95666185 QCWXCTBUJFJYQQ-SANMLTNESA-N 493.692 4.777 0 1 JJAF COc1cccc(NC(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(OC)c4)ccc2N(C)[C@H]3CO)c1 95794123 DXJVKQRJYSEVDA-YGPDHOBYSA-N 473.573 4.777 0 1 JJAF CCC(CC)(CO)c1n[nH]c2c1[C@@H](c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O 96177153 CPRIYILBXUAUBQ-XMMPIXPASA-N 472.545 4.873 0 1 JJAF CN(C)C(=O)N1[C@@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299302 AVQBKIKQPSUKCC-WOJBJXKFSA-N 492.587 4.727 0 1 JJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc(Br)c1O 104082899 OKDTZQPGQIONCD-XOBRGWDASA-N 492.366 4.694 0 1 JJAF CN(C)CC1CCN(c2c([S@](C)=O)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 203982206 JJZRHYRZHXLGQV-HKBQPEDESA-N 458.027 4.776 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CCNC31CCC2(CC1)C[C@H]1c3c(cc(O)c(OC)c32)CCN1C 238731586 BUGROTGOGCYEDH-LWJVVSBASA-N 473.617 4.676 0 1 JJAF CN1CCN(CCCN2CC[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 254136447 SCRWMWINBILFRQ-UTRLAFKGSA-N 486.748 4.894 0 1 JJAF COCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1 473166883 GHVRZHSSLXEEAE-UHFFFAOYSA-N 457.571 4.709 0 1 JJAF CC(=O)c1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 586926053 KYRNXWNURSYTLW-UHFFFAOYSA-N 483.590 4.606 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)cc(F)c3[nH]2)cc1 587041855 GYCQRQLGKFPEKB-INIZCTEOSA-N 450.333 4.751 0 1 JJAF CCS(=O)(=O)c1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587071985 RMGGMPFFPVRZMV-GOSISDBHSA-N 463.987 4.818 0 1 JJAF Cc1ccc2c3c(cc(Cc4nc(=NC(=O)c5ccccc5)s[nH]4)nc13)-c1ccccc1C2=O 587101309 FNZVQLITEAHCJL-UHFFFAOYSA-N 462.534 4.871 0 1 JJAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2c(Br)cnc(Br)c2[nH]1 587109181 UQOKEBONZFTKTF-UHFFFAOYSA-N 465.023 4.867 0 1 JJAF Fc1cc(Br)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587117155 ANQXMDAADVLXCX-UHFFFAOYSA-N 456.035 4.685 0 1 JJAF COC(=O)c1cc2nc(C3(C(=O)OC(C)C)CC(F)(F)C3)[nH]c2c(F)c1Nc1ccccc1 587131884 VVJYBKPZRIEWKN-UHFFFAOYSA-N 461.440 4.851 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587150645 NBFSWXNQYVOJTL-CYBMUJFWSA-N 459.474 4.791 0 1 JJAF Fc1ccc(-c2ccnc3c2c(C2CC2)nn3Cc2nc3nc(Br)c[nH]c-3n2)cc1 587165220 MZYXRVCDGLECJR-UHFFFAOYSA-N 464.302 4.544 0 1 JJAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1 587232249 UWIWGQUGJGDVRY-UHFFFAOYSA-N 499.596 4.787 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C=C(CO)OC=C2OCc2ccccc2)[C@H]1c1ccc(F)cc1 587349838 GBSSZOJXIMMFGI-AHKZPQOWSA-N 460.457 4.594 0 1 JJAF CCOC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OCC)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587361774 ACRFOMHGLRQROK-XMSQKQJNSA-N 487.508 4.923 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc1)O2 587393144 CLEOVRBPVSLOKV-DEOSSOPVSA-N 454.530 4.825 0 1 JJAF COc1cc2c3c(c1)OC1(CCN(Cc4ncc(C(F)(F)F)cc4Cl)CC1)[C@@H](C2)C3=O 587421423 KUDRJUMANNTGHN-HNNXBMFYSA-N 452.860 4.545 0 1 JJAF 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455.938 4.907 0 1 JJAF CC(=O)OC[C@@]12CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@@H](C1=CC(=O)O[C@@H]1O)O2 15157160 VSNRQJCSNGQROZ-FLGCYKAMSA-N 460.611 4.538 0 1 JJAF CCN(CC)CCOc1ccc([C@@H]2CC(=O)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc1 27083240 ARCMEJCTQXMROV-KRWDZBQOSA-N 454.954 4.526 0 1 JJAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F 28979440 JARTVXTXEHGVLK-QHCPKHFHSA-N 495.963 4.778 0 1 JJAF CC(=O)N(C)Cc1ccc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1 29048153 HEVNIWPXISHSFH-UHFFFAOYSA-N 497.661 4.572 0 1 JJAF O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1 45318879 ZQYTURKIACTXPU-UHFFFAOYSA-N 465.491 4.837 0 1 JJAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)CC(C)C)(c2ccccc2)c2ccccc2)n1 72172044 PTFCBTGRQIDTSK-DEOSSOPVSA-N 462.546 4.501 0 1 JJAF CCCCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084701 NNUNBAAFBYJYEX-FQEVSTJZSA-N 488.631 4.795 0 1 JJAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21 95572934 VFNIKEKVRPXGNA-UHFFFAOYSA-N 464.512 4.749 0 1 JJAF CC(C)(C)[S@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@@H]1CCO 95793617 HCHFFVKDXWPFEO-XSJBNIOMSA-N 482.577 4.954 0 1 JJAF CC(C)c1n[nH]c2c1[C@H](c1ccccc1OC(CO)CO)N(c1ccc(-c3ccsc3)cc1)C2=O 96177243 ORYUFZWTSCZXOY-SANMLTNESA-N 489.597 4.743 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1 100056980 IKDPHCOJIWPJEY-WCJKSRRJSA-N 488.034 4.521 0 1 JJAF O=C(CCc1ccccc1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 101005224 OXYNBUUUJHYSBF-MRJKTFCFSA-N 474.626 4.730 0 1 JJAF Nc1nccc2cc(N[C@@H]3C(=O)NCc4cccc(c4)NC(=O)CCCCc4ccc3cc4)ccc12 144233035 HGHCSIRPABYTKL-MHZLTWQESA-N 479.584 4.952 0 1 JJAF CC(C)NC(=O)c1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 147564066 QKBNAFQJKGRQEG-UHFFFAOYSA-N 495.693 4.758 0 1 JJAF CC(C)c1cc(-n2nncc2-c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(O)cc1O 169311399 MKBBWHFACZDCOH-UHFFFAOYSA-N 469.589 4.791 0 1 JJAF C[C@H](NC(=O)C(C)(F)F)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709463 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CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2Nc2cccc(C)c2C)CC1 299822294 POLVSVXQURZBBJ-WGSAOQKQSA-N 461.566 4.710 0 1 JJAF Cc1c(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)oc2c1[C@H](O)CCC2 586904422 WICIPQFQAVWPKV-GOSISDBHSA-N 457.939 4.955 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)c1Br 586979871 XHOKVGBVGMNRKK-UHFFFAOYSA-N 458.154 4.912 0 1 JJAF COc1cc(-c2nc3cccc(O)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996156 SHBUOYDGOUGKEW-UHFFFAOYSA-N 468.307 4.724 0 1 JJAF CC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587171977 BTKGSRMYMIQRSL-QGZVFWFLSA-N 473.552 4.539 0 1 JJAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)cc(F)c4[nH]2)cn3C2CC2)C1 587173656 ZRCFUHCLUQAEEA-CQSZACIVSA-N 467.495 4.615 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(Br)ccnc2[nH]1 587216409 BBQIJNVUYZTNGP-MRXNPFEDSA-N 489.370 4.810 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587217966 GAGNSXZRSIQGNA-IBGZPJMESA-N 493.539 4.977 0 1 JJAF 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C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(I)cccc32)N1 587732483 LSXUPIUOWNGGHP-YPMLDQLKSA-N 472.139 4.917 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587853206 LNURVCYRCTUSQE-NPMABZOXSA-N 486.410 4.720 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cc(C)n(C)n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673036 FUAQHBBHZQIRIW-QFIPXVFZSA-N 459.468 4.552 0 1 JJAF O=Cc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1O 963005144 HBOSHQOLSDJGMQ-QPPBQGQZSA-N 474.900 4.581 0 1 JJAF COc1ccc(C[C@]2(C)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cn1 963007216 CGEDMVGULRLTOV-AJTFRIOCSA-N 489.959 4.835 0 1 JJAF C[C@@H]1CC(NNc2ccccc2)=C[C@]2(C1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963144759 MHCGIVXOFQBGOD-YOQPTCTGSA-N 470.595 4.515 0 1 JJAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1 1772578163 ZPDXQLPRRAIZEG-UHFFFAOYSA-N 469.476 4.611 0 1 JJAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857568807 IOILMHODHQIOKP-JJYLFUQKSA-N 490.637 4.698 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@@H](OCC=Cc2ccccc2)[C@@]13C 2356336447 KZJRSIIHPZNBNU-SEBFHCBOSA-N 470.606 4.952 0 1 JJAF CC(C)[C@]1(O)[C@H](C)O[C@@H]2[C@H]([C@@H]3CC=C4C5=C(CC[C@@]43C)[C@]3(C)CCC(=O)C[C@@H]3CC5)[C@@H](O)O[C@H]21 2356729926 SNZJQXOZSLAYNQ-QPQRVRMCSA-N 470.650 4.707 0 1 JJAF CC1CCC(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)cc2)CC1 2110874 WXDUSSJTTCMPFO-VKMBUOFMSA-N 470.573 4.717 0 1 JJAF biogenic CCCCc1nn(-c2ccccn2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13833915 CFZVQPUWHWRYCB-UHFFFAOYSA-N 479.544 4.746 0 1 JJAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4C[C@H](OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 19795917 CCIZHVYHJSDEGH-OGMSMRBMSA-N 484.589 4.810 0 1 JJAF in-vitro Oc1ccc2c(c1)CCN(Cc1ccc3c(c1)OCO3)[C@H]2c1ccc(OCCN2CCCC2)cc1 26655626 GPCYFQNZUYGLEL-LJAQVGFWSA-N 472.585 4.743 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1ccccc1Cl)[C@H]1C=CCCC1 28818745 AUYZLYFQFBCESA-HFZDXXHNSA-N 466.025 4.915 0 1 JJAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@]1(O)c1ccc(C(F)(F)F)cc1)CC2 38147522 RJCOLWKHVTYCRE-PLXFJCCSSA-N 490.541 4.971 0 1 JJAF O=C(CN1CCC(O)CC1)O[C@@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 40403668 HGRFZFDCIBEZJL-JTCDRLLYSA-N 488.672 4.571 0 1 JJAF COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC[C@H](C)O 43065749 GNHDSIPBZINXQG-ZDUSSCGKSA-N 466.481 4.773 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3ccccc3c2)n1 82080944 WQXQOOZQMMFTHV-DEOSSOPVSA-N 453.542 4.848 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2C[C@H]2CCCO2)cc1 82181162 QRXHXBPXCPBYOH-HXUWFJFHSA-N 477.952 4.724 0 1 JJAF C[C@H](NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1cccc2ccccc12 82208577 WGICWHCCPKBFOU-XAJLNHFYSA-N 486.616 4.687 0 1 JJAF Cc1cc2c3c(c1)c(=O)c(C(=O)NC14CC5CC(CC(C5)C1)C4)cn3[C@@H](c1ccccc1)CO2 95553121 XDQPQMJXYCIHPJ-GVHZNGPGSA-N 454.570 4.990 0 1 JJAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1[C@@H](C)c1ccccc1S(=O)(=O)c1ccccc1 96270526 VZERRHDOKIILDL-SFHVURJKSA-N 460.555 4.928 0 1 JJAF O=C(C[C@@H]1COCCO1)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 100638809 MQUPCUYXKJBWPZ-ZFGGDYGUSA-N 457.611 4.556 0 1 JJAF COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1 103250573 QNPBNNMOSUDLRV-UHFFFAOYSA-N 464.957 4.611 0 1 JJAF CCc1ccccc1-n1nc(OC2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1 145002251 RTFHWULQHQDWPK-UHFFFAOYSA-N 459.999 4.558 0 1 JJAF CN1CC[C@@H](c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2C2CC(F)(F)C2)CC1=O 146488755 IOTWZAIBEQSZGZ-LLVKDONJSA-N 453.415 4.751 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(CCCCC3CCN(C)CC3)cc2)c(CC(C)C)nn1C 199947216 BTVULWWTNOUPPS-UHFFFAOYSA-N 460.688 4.782 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](N)(Cc5ccccc5F)C4)cc23)ccn1 200855809 MIWYBGBGEFNZTH-IDISGSTGSA-N 457.553 4.685 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCCc1ccccc1 206861775 PGEKJUSAUFELLK-NRFANRHFSA-N 472.950 4.587 0 1 JJAF COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)cc1Cl 218111193 TWOGTHWXONLTPL-KRWDZBQOSA-N 485.331 4.528 0 1 JJAF O=C(Nc1ccncn1)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21 221748065 SYIGXZQOVWRCMF-NRFANRHFSA-N 454.555 4.545 0 1 JJAF Cn1nccc1-c1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc1 299865879 OFTRRJQHHUXPCK-UHFFFAOYSA-N 492.539 4.835 0 1 JJAF OCCc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2c1 586965292 IDLAWMNJLHTOQC-UHFFFAOYSA-N 465.966 4.943 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(Br)c(O)c2[nH]1 587140167 CWNJEORYQMRNCY-OAHLLOKOSA-N 490.782 4.889 0 1 JJAF CCS(=O)(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587166162 UKKCEPHNVNDQLM-UHFFFAOYSA-N 475.549 4.833 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1c(Br)cnn1Cc1ccc(Cl)cc1)[C@@H](C2)C3=O 587412976 LCTLTQILVFIWBF-BTYIYWSLSA-N 459.727 4.845 0 1 JJAF C[C@H](N1C(=O)CCC1=O)[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507000 ZTRSIKLQXPRSES-ODCWNRFASA-N 482.374 4.726 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(Cc2cccc(C(F)(F)F)c2)nn1 587551052 XWMROUTWFBYGQA-NFBKMPQASA-N 467.403 4.754 0 1 JJAF CCN(C(C)=O)c1cccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572732 QJPLZEVPGMHVPF-VDSHTBCZSA-N 472.541 4.697 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(N2C(=O)c3ccccc3C2=O)c1 587583287 RFFWCLJPMZDDCO-ZEQKJWHPSA-N 463.445 4.896 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(Br)c(Cl)c12 587676893 GNXMGKJLDFOTRV-GJEGPGMTSA-N 474.555 4.734 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684430 WKVNQTONDDHZTI-WLRWDXFRSA-N 471.164 4.692 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(OCC(=O)O)cc2)N1 587792986 MKCDGYOQNDRFHP-OWJWWREXSA-N 470.338 4.878 0 1 JJAF Cc1c(F)ccc2c1[C@](CCCCC(=O)O)(c1ccc(I)cc1)NCC2 962141049 ATEAYJOMTHCGDS-NRFANRHFSA-N 467.322 4.773 0 1 JJAF Cc1c(F)ccc2c1[C@](C)(C[C@@H](c1ccc(O)cc1)[C@H]1C(=O)Oc3ccccc3C1=O)NCC2 962373889 KGDSWKUUTRFCDL-YBZFOXLFSA-N 459.517 4.793 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)(c1cc(C)nn1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672430 CDDUAYQMQAJGLQ-XMMPIXPASA-N 473.495 4.727 0 1 JJAF CCOC(=O)CCCCCC[C@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917416 GVMBUJLRXPLHCS-OFVILXPXSA-N 463.496 4.850 0 1 JJAF CC(=O)Oc1cc(Cl)c([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)c1 962967604 OBGFSZIEWHJKPW-CXAGYDPISA-N 450.652 4.539 0 1 JJAF Cc1ccccc1[C@]1(c2ccc(CN3CC=CC3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963218051 BNHJTLSTCSLKRS-VEEOACQBSA-N 475.592 4.806 0 1 JJAF C[C@H](C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772603892 BNEOCSYNHOCRBU-WCAVRKLYSA-N 471.548 4.546 0 1 JJAF CC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)C[C@H]3C)c1 1772624208 YVFSNJNTIVOKAV-JOCHJYFZSA-N 498.675 4.723 0 1 JJAF FC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1 1857543587 PQIPHPJTXASJCN-QHCPKHFHSA-N 451.615 4.874 0 1 JJAF Cc1cccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)c1 1857752904 DNILGHNBLUMIFF-UHFFFAOYSA-N 479.587 4.799 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN([C@@H]2CCCNC2=O)C3=O)C[C@@H]1O 2356323092 IBCMWJUMZHAYIW-DOBADDLBSA-N 480.649 4.565 0 1 JJAF CO[C@@H]1c2c(c(C)cc(O)c2C(=O)c2c(O)ccc(CC=C(C)C)c2O)OC[C@H]1C(C)(C)OC 2356407734 IVWVFCBVDPCALQ-QUGAMOGWSA-N 470.562 4.973 0 1 JJAF CCCCCNC(=O)[C@H](c1ccc(OC)cc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95568849 FOWHTNDGCIDHHS-SANMLTNESA-N 455.558 4.968 0 3 JJAF CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H](CO)Cc2ccccc2)c1 773607 LBMGRDHGWHVCTG-QFIPXVFZSA-N 460.505 4.880 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296971 HCTISGDNWFDKTH-ZGJUZXCWSA-N 453.341 4.748 0 1 JJAF COc1ccc([C@@H]2[C@H](C(=O)N3CCCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 9841602 ACIAMQBHMTUOPS-ATIYNZHBSA-N 496.604 4.608 0 1 JJAF C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 13558169 UTPYMBSUSZURCI-LFYBBSHMSA-N 474.357 4.850 0 1 JJAF CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13825688 TVKRFZVFMKCOQG-UHFFFAOYSA-N 492.587 4.793 0 1 JJAF COc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1 13985996 ZHBOBAJCKHPQBT-INIZCTEOSA-N 469.973 4.758 0 1 JJAF in-vitro COc1ccccc1-c1cn(-c2ccc(O)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1 53314350 ZHAWZNLQVUBWDZ-UHFFFAOYSA-N 454.408 4.920 0 1 JJAF COc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)cc1 72123388 FYKLDDPHBONKBV-UHFFFAOYSA-N 470.348 4.977 0 1 JJAF CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1 72180073 PNQJBYVCKZISRC-UHFFFAOYSA-N 458.537 4.873 0 1 JJAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CC(C)C)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143655 DRKSLZUSOQTKFZ-OALUTQOASA-N 484.641 4.912 0 1 JJAF O=C(NCc1ccccc1F)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181836 CUQGJXYMTBEOLK-RUZDIDTESA-N 493.623 4.884 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CC[C@H]2CCCN2C)cc1 82187026 HLHMKKFNHIRCJU-JOCHJYFZSA-N 474.584 4.780 0 1 JJAF COc1cc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCN2CCCCC2)ccc1O 82187251 GXQWQOMQZAVOKV-UHFFFAOYSA-N 464.614 4.828 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82208809 FVZIVJJJKQBUJA-MLCAURECSA-N 498.708 4.913 0 1 JJAF Cc1nc(N2CCN(C3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84616749 CWQVPDXDLVYEED-UHFFFAOYSA-N 480.012 4.674 0 1 JJAF CCOC(=O)c1cn(CP(=O)(OC(C)C)OC(C)C)c2cc(Br)ccc2c1=O 84687209 MIPCKMYZQRBMLR-UHFFFAOYSA-N 474.288 4.941 0 1 JJAF CN1CCN(c2ccc3c(c2)N(C(=O)Nc2cc(OC(F)(F)F)cc(-c4cccnc4)c2)CC3)CC1 95554829 FMDMDSNTMSEFKZ-UHFFFAOYSA-N 497.521 4.994 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 95688796 UBWMIYXJQVYFAA-KYTVRQNUSA-N 499.627 4.571 0 1 JJAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@H](C(=O)N(CC)CC)c3ccc(O)cc3)CC2)c(F)c1 103227711 KTZOQKWRNKKNOI-SANMLTNESA-N 498.643 4.638 0 1 JJAF Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(-c2ccco2)[nH]n1 136902656 JIRPEYINJDNRHI-UHFFFAOYSA-N 482.342 4.546 0 1 JJAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(NC(C)(C)C)c5)nccc34)cn2)cn1 145572530 VHYUHPIVACZXLZ-UHFFFAOYSA-N 465.561 4.797 0 1 JJAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCOS(=O)(=O)O)[C@@H]2[C@@H]1O 169302294 UKSPNSRNIAPAQK-JDCMAIOWSA-N 486.715 4.849 0 1 JJAF COc1ccc([C@@H]2NC(=O)N=C(CCc3ccc(O)cc3)[C@H]2C(=O)CCc2ccc(O)cc2)cc1 169729775 YSAOLUQMEWWDBR-SVBPBHIXSA-N 472.541 4.763 0 1 JJAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@]2(C)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 196522707 WCVBRPGPJFNAQE-RADOLVQMSA-N 484.589 4.546 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC3CC3)c2)nn1 199371148 RIPJDSDGSQEXSS-UHFFFAOYSA-N 457.538 4.750 0 1 JJAF CC(C)(C)CNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 210693353 ONWLGJNVCYUZKE-UHFFFAOYSA-N 476.543 4.727 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299881015 NFVXMRLVGQVUFA-JDPKWCEZSA-N 453.341 4.748 0 1 JJAF COc1nc(N[C@H](CO)Cc2ccccc2)c2ncn(Cc3ccc(-c4ccccc4)cc3)c2n1 473155124 PBPPWARWXGPPSR-DEOSSOPVSA-N 465.557 4.566 0 1 JJAF COc1ccc2nc(NC(=O)CCCCN3CCN(c4ccc(Cl)cc4)CC3)sc2c1 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Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCCO)n1 13536663 TVNZRDDQMBWCDE-UHFFFAOYSA-N 468.970 4.757 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21 15150944 DTGZHCFJNDAHEN-IAUHIMIASA-N 466.622 4.640 0 1 JJAF in-vitro CN(C)CCCOc1cc(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)n(Cc2ccccc2)n1 26028313 ALLKCRWXVNKFAO-UHFFFAOYSA-N 464.463 4.672 0 1 JJAF O=C1Nc2ccccc2C2=N[C@H](CN3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN12 26291761 SPAPWHPOWVWEMJ-ZEQKJWHPSA-N 486.019 4.724 0 1 JJAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCOC2=O)cc1 28822884 CVFPPONQZKJNOW-FCHUYYIVSA-N 494.979 4.639 0 1 JJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1cnc2cc(O)ccc2c1 29134146 MDJOUFFWGLEHIY-RPFZEFQRSA-N 461.606 4.700 0 1 JJAF CCOc1ccc(C(=O)Nc2cc(Br)c3c(c2)CNCC3)cc1Br 34013499 GLMBSPYWELZYSH-UHFFFAOYSA-N 454.162 4.508 0 1 JJAF CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3cccc(Cl)c3)C(=O)[C@@]12C 82052734 AVWJCAIXFIIYGC-DEOSSOPVSA-N 450.878 4.644 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82212527 AMQGLJRZFDYMME-CWTKEZOYSA-N 496.692 4.809 0 1 JJAF Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@@H]4C[C@@H]3CO4)cc2)cc1 101011668 OYAILXOXIFBWFX-PFLPKTOKSA-N 477.582 4.917 0 1 JJAF CCCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 113486590 BXCIEPTXZCCLIC-KRWDZBQOSA-N 480.650 4.691 0 1 JJAF CN(CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)C(=O)C(C)(C)C 144861801 FPFRYQBAISATIW-VWLOTQADSA-N 487.522 4.749 0 1 JJAF Cc1ccc(NC(=O)CSc2nc3ccc(NS(=O)(=O)CC(F)(F)F)cc3s2)cc1 169326369 NNDZOOCXMAZMHA-UHFFFAOYSA-N 475.539 4.640 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(F)cc3Oc3cccnn3)nccc2c1 206110624 XZHCYYZSNFXJTA-UHFFFAOYSA-N 479.518 4.881 0 1 JJAF COc1cc(O)c2c(c1)C=CCC(=O)OCCCCCCCCOC(=O)CCC[C@H](C)OC2=O 299806899 FUNHSIVETCYYGK-IBGZPJMESA-N 476.566 4.960 0 1 JJAF COc1cc(C(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 299851095 FDKPTHVOJQHIML-OAQYLSRUSA-N 474.513 4.741 0 1 JJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 299876975 GNOWAMBDGUQXBD-UVNCNWEFSA-N 470.522 4.698 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C)cc(Cl)cc4[nH]3)cc2)cc1 586944738 VHWUYVIAFDQKOK-UHFFFAOYSA-N 453.951 4.873 0 1 JJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)CC1 586955138 UXUAPLXOXZRYBI-UHFFFAOYSA-N 475.549 4.609 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)C[C@@H]2CCCC[C@@H]21 586959393 KHCUQSWIGOPSIT-UBHSHLNASA-N 453.461 4.814 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586983961 DXUGGNVLBDOEMV-ZDUSSCGKSA-N 473.115 4.786 0 1 JJAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587034257 GKHYINTVOQGLFD-SFHVURJKSA-N 459.575 4.804 0 1 JJAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nc(S)nc6[nH]5)cc4)nc(O)c23)C1 587038553 PBSJRVLQYYFGJY-SNVBAGLBSA-N 476.587 4.906 0 1 JJAF Clc1cc(Br)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186904 YVZXRMDEJDBQIK-UHFFFAOYSA-N 473.499 4.898 0 1 JJAF Cc1cc2[nH]c([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c(C)n1 587204886 UHWASEVTYMXOJD-JOCHJYFZSA-N 458.518 4.676 0 1 JJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1)OCc1ccccc1 587205074 WYYJYFCFOGTOFA-QFIPXVFZSA-N 491.475 4.501 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1sc(N3CCC(C(=O)OC)CC3)nc1Cl)CC2=O 587493836 IAQXDWASZIIHBB-QGZVFWFLSA-N 464.971 4.551 0 1 JJAF COc1cc2ccccc2cc1[C@@]1([C@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513825 LHJYZIOKGOJBKA-NGQVCNFZSA-N 483.564 4.983 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c(Br)c1Br 587538930 CRLRBIJDVHADLF-GUYCJALGSA-N 465.097 4.948 0 1 JJAF COCOc1ccccc1[C@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587772309 FLTIKLQISHCUTE-CMJOXMDJSA-N 457.343 4.792 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587772480 HQVZMVKJSJEBTB-UPCLLVRISA-N 473.386 4.835 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OCC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802841 VIXXZKGJJYCDDV-RCDICMHDSA-N 450.348 4.718 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1OC(=O)[C@H]2c1ccccc1 587840925 KQIMNDHMVVGUBE-PZSUSGJMSA-N 468.322 4.774 0 1 JJAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c3cc(C)c(C)cc32)cc1 653785907 LKVRASPPBZSHQT-CONSDPRKSA-N 479.648 4.868 0 1 JJAF O=Cc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1O 963005148 HBOSHQOLSDJGMQ-XUZZJYLKSA-N 474.900 4.581 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@H](C3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)c3cccc1c32 963023094 ICXPAHHEFHVKLJ-CYFREDJKSA-N 453.627 4.989 0 1 JJAF COc1cc2ncnc([C@@H](OC(=O)C3CC3)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC 1772573429 HVUVWXUHYFJHFG-VWLOTQADSA-N 476.529 4.882 0 1 JJAF O=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1 1772605857 BOVINYAPDMVWMF-UHFFFAOYSA-N 468.948 4.763 0 1 JJAF CC(C)Cc1cc(CNS(=O)(=O)Cc2cccc3ccccc23)nn1-c1ccc(F)cc1 1772617999 UYGTYODREABFPF-UHFFFAOYSA-N 451.567 4.983 0 1 JJAF COc1cc2c(cc1OC)[C@@H](C(C)(C)C)N(C(=O)c1cccnc1NCc1ccncc1)CC2 1772620104 BZGRGDDYTCBAPF-DEOSSOPVSA-N 460.578 4.892 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CO[C@@H]3CCOC3)c12 1772628288 YFBVQRDCPNEESH-QFBILLFUSA-N 488.585 4.753 0 1 JJAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356790427 FOGMBFNGZYWDLG-LUNBNGBFSA-N 462.715 4.793 0 1 JJAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 777013 MTCIEVNPQIRVAY-VWNXMTODSA-N 454.611 4.867 0 1 JJAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3ccc(Cl)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2109034 JKJQDZYCUHLHIB-MUUNZHRXSA-N 498.970 4.991 0 1 JJAF biogenic C[C@@]12C(=O)N(c3ccc(C(=O)Nc4ccc(F)cc4F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2110908 KQBMEKXSYDGVSU-HHHXNRCGSA-N 486.478 4.939 0 1 JJAF biogenic CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1 13819534 WCVIVPSKPGDXAW-UHFFFAOYSA-N 498.543 4.517 0 1 JJAF COc1ccccc1N1CCN(CC[C@@H](Oc2ccc3c(c2)OCO3)c2ccsc2)CC1 13861757 WQAAOVBGEWCQHV-JOCHJYFZSA-N 452.576 4.818 0 1 JJAF O[C@H](CNCc1ccccc1OCc1ccccc1)c1cccc(I)c1 14966794 IFXGTDNEENMFTO-OAQYLSRUSA-N 459.327 4.693 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H]3CCCC[C@@H]3C)c(=O)cc1[C@H](NC(C)=O)CC2 15957903 PCMNDRFDYQXETH-KNXBSLHKSA-N 480.605 4.854 0 1 JJAF biogenic CC[C@]12CCCN3C[C@H](OC(=O)c4ccccc4)[C@]4(C(=Nc5ccccc54)[C@](Cl)(C(=O)OC)C1)[C@@H]32 27205488 AYKWNXNCDKKHTE-GUGRYZTLSA-N 493.003 4.665 0 1 JJAF O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 27883567 CXDHPAAFIFQHOT-AWEZNQCLSA-N 468.768 4.767 0 1 JJAF CCCN(CCC)c1cc(C)nc2c(-c3ncc(I)cc3C)c(C)nn12 28360986 QOVOESWPWDBIAO-UHFFFAOYSA-N 463.367 4.948 0 1 JJAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(CC)CCCCCCCCC(N)=O)n1 28459092 FAVZYEVVWWTRAD-UHFFFAOYSA-N 497.636 4.809 0 1 JJAF CN(C)CCN(C)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 29483093 DQVKTNIBBFXHLI-WYMLVPIESA-N 491.998 4.737 0 1 JJAF Cc1cc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc(C)c1O 29546287 KAXLVZSDNLQDLI-OAQYLSRUSA-N 464.543 4.682 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2 40938825 FMNSGIWMBXUZFQ-QGZVFWFLSA-N 455.961 4.850 0 1 JJAF in-vitro CC(=O)N1[C@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 45256878 LWABABLLRXSSEZ-IHWFROFDSA-N 463.545 4.592 0 1 JJAF c1cc2nc(-c3ccc(-c4nc5ccc(C6=NCCN6)cc5s4)o3)sc2cc1C1=NCCN1 45387704 MUJVQQJVCDYAGA-UHFFFAOYSA-N 470.583 4.533 0 1 JJAF CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(C)c3c4c(c2O)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)O[C@@H](C)[C@H]1O 49872236 REFOFWBTJBXTFK-CKELVKOMSA-N 488.621 4.548 0 1 JJAF COc1cccc(OC)c1[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 58538131 GXLVVYSRPIURER-IBGZPJMESA-N 486.556 4.618 0 1 JJAF CCCCCc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60327133 KNCURUJQFPEJMH-AWEZNQCLSA-N 489.535 4.764 0 1 JJAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)O[C@H](c1ccccn1)c1ccccc12 72317820 YGAVTHWMISOALA-QFIPXVFZSA-N 490.503 4.780 0 1 JJAF CC[C@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(F)cc1 82140918 PWBHPTOVZOHFGC-KRWDZBQOSA-N 466.557 4.507 0 1 JJAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC 82143436 KMDWTMKHPKZCFU-WIYYLYMNSA-N 482.625 4.714 0 1 JJAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2ccccc2C(=O)O)C1 82158192 USTJEDXZRMOSLG-KRWDZBQOSA-N 455.967 4.869 0 1 JJAF CCCC[C@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cccc(NC(C)=O)c2)cs1 82193959 AIAMNALCZLOKLU-AVRDEDQJSA-N 482.654 4.847 0 1 JJAF C[C@]12C[C@@H]3C=C[C@H]1[C@H](O)[C@]14C=C[C@@H]5C[C@]1(C[C@]41CCC[C@@H]1[C@@H]5NCCNC1CCCCC1)[C@@](O)(C3)C2 85547520 YCVUXZLAQBBJDL-JKNBFTPMSA-N 492.748 4.718 0 1 JJAF biogenic,in-vitro CC1(C)C=Cc2c(cc3oc(=O)ccc3c2O[C@@H]2c3c(ccc4ccc(=O)oc34)OC(C)(C)[C@H]2O)O1 85989780 KULXGDVSYFDVNX-FTJBHMTQSA-N 488.492 4.736 0 1 JJAF Cc1oc(-c2ccoc2)nc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173154 YIFFQRQHBGUUQF-UHFFFAOYSA-N 457.534 4.595 0 1 JJAF O=C1[C@H]([C@@H](O)c2ccc3c(c2)OCCO3)CCCN1CC=C(c1ccccc1)c1ccccc1 103280840 NPSJCHIANUEBJZ-LSYYVWMOSA-N 455.554 4.862 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cccc3c2OCC3)C1 114100158 ZNFWTHFYWSINPC-HSZRJFAPSA-N 499.051 4.943 0 1 JJAF O=C(OC[C@H](O)CO)[C@H](Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1 169321232 LOICFMWFLIOEOJ-XMSQKQJNSA-N 463.313 4.802 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 169359537 JUDDTCQAVPIYCO-VIFJTDLLSA-N 457.614 4.772 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695893 IGGOEYVXTBAWRY-UIOOFZCWSA-N 475.541 4.860 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@H](Cn5ncc6cnccc65)C4)cc23)ccn1 219514850 BOHBNVKSQSHMNB-PGRDOPGGSA-N 465.561 4.667 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccc5ccccc5c4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254094781 ZSXCQUHBSATCCZ-ZVHCFVJJSA-N 483.608 4.695 0 1 JJAF COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc3ccc(S(N)(=O)=O)cc3s2)cc1 299838241 TYWFVBSTUDYWMB-NRFANRHFSA-N 499.017 4.961 0 1 JJAF CC(=O)OC[C@]1(C)CC[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC(=O)[C@]4(C)[C@H]3[C@@H]2C)O1 473172488 XCABJBCUMSPPOC-AVKGDHOSSA-N 486.649 4.867 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)cnc3[nH]2)C[C@@H](C)O1 586967767 DKRDLZHPXWFYMA-CHWSQXEVSA-N 485.411 4.570 0 1 JJAF Cc1cncc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011282 QQNGXUVIYSXMED-CYCZDISDSA-N 475.974 4.896 0 1 JJAF O=C(Nc1nc(Cc2nc3cc(Br)cc(Cl)c3[nH]2)cs1)c1cccc(O)c1 587020124 XWHUCOQYQOZCMG-UHFFFAOYSA-N 463.744 4.984 0 1 JJAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587225756 SSNAHXNKZLBWCU-INIZCTEOSA-N 480.362 4.988 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)nc2c1 587238536 DEJAYOPBPLKDGA-SJZFEPBNSA-N 463.962 4.558 0 1 JJAF Cc1ccn2c(Br)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nc2c1 587541505 CBVSRINETGKTDN-LAUBAEHRSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c2c(c1)OCCO2 587547738 RITNUSBTZVWPED-GHTZIAJQSA-N 455.260 4.629 0 1 JJAF COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCCCN(C)C 587741631 OETNDTOHXWXCES-QKKBWIMNSA-N 451.380 4.551 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1C(N)=O 587749721 QGDKCAKNPRHRCW-BSEYFRJRSA-N 499.380 4.898 0 1 JJAF COc1cccc2c1C(=O)[C@]1(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N31)[C@@H](c1ccccc1)O2 962660419 HIQDAHVMCCQSMW-JJZPZGAKSA-N 494.547 4.554 0 1 JJAF Cc1ccnc([C@]2(c3ccccc3Cl)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962672331 SWCDJQCACZLHEW-KAYWLYCHSA-N 457.961 4.982 0 1 JJAF COc1ccc2nc(N3CCOCC3)c([C@@H]3c4ccsc4CCN3Cc3ccco3)cc2c1 962706165 LGHCPNXWTHSQAR-VWLOTQADSA-N 461.587 4.882 0 1 JJAF Cc1ccc([C@]2(c3cc(Br)sc3N)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963018472 GCEXXUAZZLMUDG-FATZIPQQSA-N 468.420 4.746 0 1 JJAF CCc1nc(C)c([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)s1 963073831 NUULAQSADSBVDO-LZJCXSABSA-N 499.633 4.756 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccc3nsnc3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963728212 GRBZGKZCAGDBSR-VWLOTQADSA-N 498.564 4.547 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)C[C@@H](NC1CCOCC1)CC3 1772586035 LMCXWUSSZBDBHK-QHCPKHFHSA-N 471.626 4.799 0 1 JJAF O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Nc3ccc(Cl)c(F)c3)nc2C1 1772608018 YMZWIQXRVBNNPF-HXUWFJFHSA-N 494.329 4.607 0 1 JJAF Oc1c(F)cc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1F 1772648143 NWPWBTDQTGUGNM-BQYQJAHWSA-N 485.494 4.935 0 1 JJAF NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CNS(=O)(=O)C(F)(F)F)ccc23)c1 1857618021 KDSPEDDVVJADBI-UHFFFAOYSA-N 491.507 4.537 0 1 JJAF S=C1NC(c2ccccc2)=C[C@@H](c2ccc([C@H]3C=C(c4ccccc4)NC(=S)N3)cc2)N1 1857774068 ZNAZLQHVPOROPA-PSWAGMNNSA-N 454.624 4.806 0 1 JJAF CCn1c(=O)/c(=C2\Sc3ccc(C)cc3N2C)s/c1=C\c1ccncc1Nc1ccccc1F 1911572736 KKYVWPRZLNFYCS-HJPMZXAWSA-N 490.629 4.652 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2O)C1 2356408928 SVHAKFJIIYNECQ-UEPRJUITSA-N 460.699 4.837 0 1 JJAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(C)=O 2356575188 FEVCNFNUZYJNNU-HRUVHEBESA-N 498.616 4.785 0 1 JJAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)CC(=O)C(C)(C)[C@H](O)CC(=O)O1 2356590561 UBEGTFAXEAHJDQ-ZERUQHPESA-N 463.640 4.630 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)C[C@H]3CC[C@@H](CO)[C@@](N)(C2)[C@H]31 2356728055 XPIUMIGNFHSDGX-JJQHVKSWSA-N 467.698 4.687 0 1 JJAF CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](CCC(C)C)[C@]3([C@@H]1C(C)(C)CC[C@H]3O)[C@]2(O)CCC1=CC(=O)OC1 2356769877 PVHHISIIMWHPLI-SLGGCWIPSA-N 488.665 4.728 0 1 JJAF COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13025433 VXDUWWWPNNPNOY-JOCHJYFZSA-N 453.926 4.784 0 3 JJAF C[C@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccc(-c2ccccn2)cc1 61896424 YPPXHEMMEXMJPQ-XMMPIXPASA-N 450.380 4.792 0 3 JJAF COc1ccc(CN2C(=O)[C@H](CC(=O)NC3CCCCC3)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 61921659 HFMPNNUSCNCYQN-QHCPKHFHSA-N 497.680 4.802 0 3 JJAF Nc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4036739 DEQUVAKGRUFSHB-IFMALSPDSA-N 468.326 4.579 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208419 VKUSSUNOKBDVMU-UCFCWBNQSA-N 487.358 4.944 0 1 JJAF CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]12C 13783770 MUUQATOBEVXSBH-WVQARABASA-N 482.573 4.561 0 1 JJAF CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1 13802596 HBEWWMJAYHPHBW-UHFFFAOYSA-N 471.609 4.557 0 1 JJAF CCc1c(Cc2ccc(Br)cc2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O 29058141 LRUAXTQERCCPQP-UHFFFAOYSA-N 473.392 4.669 0 1 JJAF COc1cc2c(c(OC(=O)c3ccccc3)c1OC)C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1 29489482 XOYJAGZKHYIEAV-HRFSGMKKSA-N 473.481 4.511 0 1 JJAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1cc2ccccc2o1)Nc1ccccc1-3 72120107 PKKIRIDAZLIYKT-XMMPIXPASA-N 474.520 4.956 0 1 JJAF CN(C)C(C)(C)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82081104 AEUOEZJFJAGRBE-DEOSSOPVSA-N 485.584 4.719 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccco2)n1 82141847 AWPLXPDEAVXYLN-VQIMIIECSA-N 450.539 4.674 0 1 JJAF O=C(O)c1ccccc1C(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 95557571 RIEFZSRXHBEIFW-UHFFFAOYSA-N 477.388 4.840 0 1 JJAF CCCc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 100791926 LRZIIDDMLMCOJY-VXPDTTBXSA-N 453.364 4.697 0 1 JJAF Cc1c(Cc2ccccc2S(=O)(=O)c2cccc3cccnc23)c(-c2ccccc2)nn1CC(=O)O 103224710 UPDWOZVPPYHGGR-UHFFFAOYSA-N 497.576 4.915 0 1 JJAF COc1cccc(-c2ccc(C)c(NC(=O)COCC(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1 115032900 HZQFRTOGMNYYOG-UHFFFAOYSA-N 482.920 4.616 0 1 JJAF CCN(C)C(=O)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 167575532 SQSDYVYXFNALQH-GOSISDBHSA-N 472.423 4.589 0 1 JJAF COCCOc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1 169696797 CHBZTRURSBWCFA-HXUWFJFHSA-N 452.580 4.599 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@]34CC[C@]2(O)[C@@]3(C)CC[C@@H]2[C@@H]4CC=C3C=CCC(=O)[C@@]32C)C1 257466108 KOYNICXFSFFIPU-JMHKZNGSSA-N 452.591 4.589 0 1 JJAF endogenous,in-man COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](C)c3ccc(C)cc3)[nH]c2c1 586894252 ZDNMJJWHJYMHOD-MWTRTKDXSA-N 451.548 4.518 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2c1 587159036 LJHQHUAUMIBIBP-UHFFFAOYSA-N 463.538 4.786 0 1 JJAF COC1=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533353 SLUYEIBAMIHRPM-NDEPHWFRSA-N 472.493 4.951 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1Br 587542480 YHJYIXXBTSNNML-PGRDOPGGSA-N 457.276 4.875 0 1 JJAF CCN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(Cl)c2)CC1 587546981 ROBQTIPUUZGPHK-OZXSUGGESA-N 464.949 4.890 0 1 JJAF CCOc1ccc(-c2nn(-c3nccc(-c4cn(CC)nc4C)n3)c(=O)c3ccccc23)cc1OCC 587669635 LJVDUAMAWIXJNO-UHFFFAOYSA-N 496.571 4.832 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ccc(NC(=O)C4CC4)cc3)c(=O)c3ccccc23)cc1OCC 587669771 OQNNGQBOROOPMZ-UHFFFAOYSA-N 497.551 4.898 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cccc(F)c3F)c(=O)c3ccccc23)cc1OCC 587671197 LFMRXJGFISDDAB-UHFFFAOYSA-N 450.441 4.828 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(C(=O)O)(c3cccc(Br)c3)C2)N1 587675672 AJVWRAKQPOBIFE-SEKRXSDASA-N 483.175 4.897 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(Br)cc2)N1 587685667 YEVAAEMUFTXTMQ-WYRIXSBYSA-N 471.164 4.993 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c(I)n[nH]c23)N1 587731163 HPQYJDFEPFQMSA-ANRSDYALSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3c(I)n[nH]c23)N1 587732059 KKSKMUGVLYNJTR-PWJLMRLQSA-N 486.126 4.693 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587744691 SLEKDTLPZVUNTO-FATZIPQQSA-N 489.341 4.968 0 1 JJAF COc1cc(CCCC(=O)O)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808862 QZKQOSROMJTQOY-AMXDTQDGSA-N 466.347 4.636 0 1 JJAF COc1ccc(Cl)cc1NC(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962928456 YNDDLPOWDXCSRA-BKMJKUGQSA-N 496.947 4.689 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(N1)C(Br)=COc1ccc(F)cc12 962929003 ZSFGZLISXWGPHQ-GBXCKJPGSA-N 498.304 4.795 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@]1(c2ccccc2)N[C@H](CC)Cc2c1[nH]c1ccccc21 962943937 DNASZJNMDVHOQN-OLILMLBXSA-N 467.569 4.886 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2c3ccsc3CCN2Cc2cccnc2)c1 962992675 IEHMLKYLBSQEMV-XMMPIXPASA-N 461.543 4.864 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(C[C@H](C)NC(=O)OC(C)(C)C)N(C(=O)c1ccccc1N)CC2 963138193 IQUVKBXDTWIEQU-SOKVYYICSA-N 483.609 4.503 0 1 JJAF CCOCCOc1ccc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1Br 963609182 MOBWYNJMZJDQAO-JLCFBVMHSA-N 450.373 4.505 0 1 JJAF Nc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4c(cc3Br)OCO4)c2n1 1772657453 UBHSXSFGLUDIEM-UHFFFAOYSA-N 471.742 4.797 0 1 JJAF COc1cc(-c2cn([C@@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1 1857587365 LMWVEVSLAFDIRE-JOCHJYFZSA-N 496.493 4.531 0 1 JJAF CCC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)NC)cc3)cc(C(F)(F)F)c2)CC1 1857588519 FRNUYVNAIPCVLA-UHFFFAOYSA-N 465.472 4.626 0 1 JJAF O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)CC1 1857601016 ANPIPTQZXFHEKP-WGSAOQKQSA-N 453.587 4.589 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)NCCCN1CCCC1=O 2356727185 JMEHZSOEVHJROO-SGNDLWITSA-N 462.675 4.548 0 1 JJAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3cc(Cl)ccc3c(=O)n2-c2cc3ccccc3cc21 61921340 NELVXEXTMSYBIM-QHCPKHFHSA-N 467.912 4.925 0 3 JJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OCC)cc2)cc1 767328 LGLNAHPWKJUZRD-XNMGPUDCSA-N 458.558 4.935 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4053564 NLMUMHMWVKKZCW-VPUSJEBWSA-N 474.557 4.553 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 4077407 ZMJGOOGJJOGTGY-AAIMPIBUSA-N 499.995 4.566 0 1 JJAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@H](C)C(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O 13678694 IJWAXAZVNVPWBR-QGZVFWFLSA-N 492.551 4.523 0 1 JJAF O=C(O)C[C@@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 13975730 FVYSXFUNKAIEAQ-DEOSSOPVSA-N 485.540 4.809 0 1 JJAF COc1ccc([C@H]2/C=C/C[C@H](NC(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 42887791 INFTZMRCUIIXTL-KAPXYWTHSA-N 450.554 4.929 0 1 JJAF COc1cc([C@@H]2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc(OC)c1OC 72105422 UIUOVAJFLUMHIO-QHCPKHFHSA-N 473.982 4.600 0 1 JJAF Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1Cl 72114152 JQMYGQPTFIVYCP-IBGZPJMESA-N 480.948 4.804 0 1 JJAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126927 SYHGMAMGEYSVTH-UHFFFAOYSA-N 490.995 4.634 0 1 JJAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCCC(C)(C)C)c2cc1OC 82128905 NIJZDGSIKFKFHT-UHFFFAOYSA-N 463.626 4.817 0 1 JJAF O=C1CCCN1CCCn1c(C2CC2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189947 QYMZPPYCEVUUSY-UHFFFAOYSA-N 473.408 4.678 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 82197101 NXDDEJMVCUFUPH-AIAGSJMASA-N 462.634 4.709 0 1 JJAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@H](c1ccccc1)CN2 82208832 WKDPVTQIGJTPBA-SANMLTNESA-N 490.563 4.544 0 1 JJAF COc1ccc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1 96929010 LFZKLDMXRFTMCT-JCMHNJIXSA-N 450.487 4.747 0 1 JJAF CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cn(C)nc2C)C2=C(O)CC(C)(C)CC2=N1 104691375 QVEPPWARJBFXTI-HXUWFJFHSA-N 484.398 4.969 0 1 JJAF CCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114982996 TYJNQYTZEHIJAV-XMMPIXPASA-N 477.070 4.747 0 1 JJAF CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1NC1CCCC1 118608600 OJEACWSWBPVGCC-HUUCEWRRSA-N 470.479 4.866 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169364802 MDSHXUNGGPYAOM-WVUDGLCYSA-N 491.672 4.507 0 1 JJAF O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cc(F)ccc2c1 169701471 KTCVCRWYGGSUDM-UHFFFAOYSA-N 461.942 4.828 0 1 JJAF COc1ccccc1NC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1 200287028 CUVFRIUJTDJOBI-FYQCMVGJSA-N 483.657 4.652 0 1 JJAF Cc1nc([C@H](CC2CC2)NC(=O)c2ccc(N3CC(F)(F)C3)c(-c3cccc(Cl)c3)n2)no1 207734430 FMAARUQSIKDGIT-SFHVURJKSA-N 473.911 4.820 0 1 JJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CCC[C@@H](Oc5cccc(F)c5)C4)ncc23)ccn1 219772414 WNLPPZIAUDXPQQ-AZUAARDMSA-N 460.513 4.979 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586938295 QABJZANTIPSKIE-HNNXBMFYSA-N 478.746 4.933 0 1 JJAF Cc1nc2[nH]c(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)nc2cc1Br 587229890 KYEOADJDNFBEPE-UHFFFAOYSA-N 458.360 4.993 0 1 JJAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587338253 NORFDLOMFQBRQY-RBJSKKJNSA-N 485.515 4.568 0 1 JJAF COC(=O)c1ccc(OCCOc2cccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587401885 ZANGMFRDPUHXJG-MHZLTWQESA-N 461.514 4.702 0 1 JJAF O=C(c1cccc(I)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655417 GPYKOMPEKMFTAY-UHFFFAOYSA-N 488.231 4.635 0 1 JJAF CCOC(=O)[C@@]1(c2ccc(Br)s2)N[C@H](C)Cc2cc(Br)c(F)cc21 587846841 IOLKZOCVAWCSEA-VVVCHXIZSA-N 477.193 4.753 0 1 JJAF Cc1nc(C(=O)O)c([C@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587850718 FCEHONUJRYTDHK-AYLIAGHASA-N 467.385 4.939 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 587866505 MBVFULJVSTZEJF-KRWDZBQOSA-N 457.452 4.969 0 1 JJAF COc1ccc2c(c1)C[C@H](c1nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]1)CC2 587946628 LRVLQVSMPBIGLU-QGZVFWFLSA-N 463.559 4.653 0 1 JJAF CC(C)N1C=C(C(=O)O)[C@]2(c3cc(F)ccc31)c1ccsc1CCN2Cc1cccn1C 962375098 RORPXJJLDWIVKF-RUZDIDTESA-N 451.567 4.725 0 1 JJAF CC(=O)c1ccc2c(c1)[C@H](c1cc(-c3ccccc3)no1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630871 QJXMSTKTCOVNPY-JTHBVZDNSA-N 462.502 4.880 0 1 JJAF Oc1ccc2c(c1)OC=C(c1ccc(Br)cc1)[C@]21NCCc2nc3ccccn3c21 962986309 SHZZQIABGPJFLZ-XMMPIXPASA-N 460.331 4.625 0 1 JJAF C[C@@]1(c2cnc(Cl)cn2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963032900 YAEQVETVLUTVPU-HOYKHHGWSA-N 481.339 4.680 0 1 JJAF CCc1cccc2c([C@@]3(C)N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cn(CC(=O)O)c12 963176496 IMRYOBQYOFNCPL-GAJHUEQPSA-N 494.897 4.823 0 1 JJAF CC1(C)CCc2c(sc(N)c2[C@@]2(c3ccncc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C1 963228121 IAUPDDKFTOTVCT-DFHRPNOPSA-N 484.625 4.679 0 1 JJAF COc1ccc2c(c1OC)[C@@](C)([C@@H](N=O)c1ccccn1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963818933 VCQPQOMQSQMQGJ-XCZPVHLTSA-N 498.539 4.571 0 1 JJAF C=CC(=O)Nc1ccccc1Nc1cc(N(C)C(=O)Nc2cc(OC)cc(OC)c2Cl)ncn1 1772639920 DFVTWLBNGVBNKC-UHFFFAOYSA-N 482.928 4.684 0 1 JJAF CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C)cc3c(c2O)[C@H](C)CC[C@@H]3[C@H](C)CCC=C(C)C)[C@@H](O)[C@H]1O 2356426933 KPEDAIBRQPLURR-HEXFQJPPSA-N 490.637 4.841 0 1 JJAF COC(=O)[C@@H](C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356487329 WZTOBYJISWJJTE-NNCKIBRWSA-N 464.687 4.563 0 1 JJAF C[C@@]1(CO)[C@H]2Cc3sc(-c4ccsc4)nc3[C@H](CC(=O)NC3CCCC3)[C@@]2(C)CC[C@H]1O 2356741745 OXJRMNAHRVBBRO-DNLAHJFMSA-N 474.692 4.736 0 1 JJAF Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21 4056872 FTUPOGHQOUNCGX-UHFFFAOYSA-N 472.564 4.710 0 3 JJAF CCCCc1nc(Cl)c(CO)n1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[nH]1 1534118 SKJMRNVXULIIDT-UHFFFAOYSA-N 461.957 4.544 0 1 JJAF O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)Nc1ccc(CCCc2nnn[nH]2)cc1 13804881 JHZXPWQLULXNIV-UHFFFAOYSA-N 478.556 4.683 0 1 JJAF CC(C)(C)OC(=O)N1N=N[C@H]2[C@@H]3O[C@@H](CC3(OCc3ccccc3)OCc3ccccc3)[C@@H]21 17210242 YORGOOPBWMDNPQ-LRSLUSHPSA-N 451.523 4.643 0 1 JJAF OCCN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 22926972 MIEXKAHSIFKIOA-OAQYLSRUSA-N 476.461 4.592 0 1 JJAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNC(=O)CO 36480274 AALJXEDSLAMLQM-HYBUGGRVSA-N 469.647 4.662 0 1 JJAF O=C1O[C@@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc(C(F)(F)F)cc1 40891694 IGGYDDIASLLQTA-WKSDAVQWSA-N 474.353 4.643 0 1 JJAF O=C(Nc1ccc(C2=N[C@@H]3CCCC[C@@H]3N2)cc1)Nc1ccc(C2=N[C@@H]3CCCC[C@H]3N2)cc1 45334890 DKIHYJOGIHSZFB-YCAMKHIRSA-N 456.594 4.653 0 1 JJAF Cc1ccc(C)n1-c1[nH]nc(Nc2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2 49088956 DBNBFHZQRBXTHL-UHFFFAOYSA-N 474.590 4.852 0 1 JJAF CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)cn2)CC1 49803298 CSYSNPSPLOLFFI-UHFFFAOYSA-N 469.420 4.634 0 1 JJAF in-vitro Nc1nccc2c1ccn2-c1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1 72177487 ZQXLHYZPQCKQLL-UHFFFAOYSA-N 481.478 4.715 0 1 JJAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(-n2cccc2)cc1 73224795 YPTCAPKUIWGGHD-UHFFFAOYSA-N 474.517 4.669 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(N)=O)co2)cc1 82071516 QLXJPDSOLPIHIA-QHCPKHFHSA-N 481.618 4.818 0 1 JJAF COc1ccc(CNc2nc(NCCc3ccccc3OC)nc3cc(OC)c(OC)cc23)cc1 82126350 ZVWZMMVRDFUGRA-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF Cc1cc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)cc(=O)n2cc1C 95583367 BJKJQRBBNNRVNM-UHFFFAOYSA-N 474.977 4.900 0 1 JJAF O=C(NCc1ccc(F)cc1)[C@@H](CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1 96915192 GKPAFQFQYVEMJQ-HHHXNRCGSA-N 458.577 4.791 0 1 JJAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CC2CCCCC2)CCCC4)C[C@@]3(O)[C@@H]1C5 101027400 XZRPKQLMWUXWPM-DNEFNOKRSA-N 474.645 4.572 0 1 JJAF Cc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1 167961471 KWVVEWJANINBMW-UHFFFAOYSA-N 497.624 4.684 0 1 JJAF CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(Cl)cnc43)ccc2F)C1(F)F 169702889 QEQRMWYXLWHPTH-DYESRHJHSA-N 452.908 4.990 0 1 JJAF O=C(c1cccs1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@H]1c1ccc(Cl)cc1 195400703 RILDURXAWLMKTN-FKBYEOEOSA-N 482.968 4.989 0 1 JJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@H]1c1ccc(OC)cc1 198609647 DQTNKSWEFVFXKW-SDHOMARFSA-N 466.557 4.549 0 1 JJAF Cc1nc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-c2ccc(F)cc2)s1 221057553 GPJHGBJQHXURCU-XHSDSOJGSA-N 477.487 4.924 0 1 JJAF O=C1CC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 299848876 NNJWHZVJWCHNGX-RBOXIYTFSA-N 462.390 4.636 0 1 JJAF COc1ccc(CCN=c2c(OC)ccc3cc4n(cc2-3)CCc2cc3c(cc2-4)OCO3)cc1 377839999 QREKFCCCAYRZFJ-UHFFFAOYSA-N 454.526 4.705 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cccc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 586949934 HVZVOKNPRIRCQC-UHFFFAOYSA-N 486.347 4.564 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)C[C@@H]2CCCC[C@H]21 586959397 KHCUQSWIGOPSIT-YUTCNCBUSA-N 453.461 4.814 0 1 JJAF O=c1c(-c2nc3nc(Cl)c(Cl)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006646 MSEDGYWIYLGYGJ-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF O=C1c2ccccc2-c2cc(CN3C(=O)c4ccccc4N/C3=C/N3CCOCC3)nc3cccc1c23 587106927 OXUMLPWVPGZLSM-IMRQLAEWSA-N 488.547 4.645 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cncc(C(F)(F)F)c5)[nH]c4c3)cc2)CC1 587115684 WPEDXBJRRGTJOZ-UHFFFAOYSA-N 494.521 4.643 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCC(=O)c5ccc(F)cc5)[nH]c4c3)cc2)CC1 587163285 OGBLWUPQOVUXQD-UHFFFAOYSA-N 499.590 4.517 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)nc12 587239099 HTPHASKPFGDILO-RWCMSOCESA-N 465.392 4.584 0 1 JJAF CCOC(=O)C[C@]1(Cc2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329821 DJZKXRVYCQMHHF-RSXGOPAZSA-N 452.453 4.964 0 1 JJAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371758 CWOIWYQOMGUNDT-RLWLMLJZSA-N 475.545 5.223 0 1 JJAF COc1ccc([C@@]2([C@@H]3CCCN3C(=O)OC(C)(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587395944 PKUARQPVZGRIJB-BKMJKUGQSA-N 452.551 4.846 0 1 JJAF CN1CCN(c2cccc(Cl)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587547893 VGOBIWUXAGTPPP-RCZVLFRGSA-N 450.922 4.500 0 1 JJAF COc1ccc(I)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570220 NMRZEPONCWYXON-WIYYLYMNSA-N 474.250 4.708 0 1 JJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)NCCc1ccc(Cl)cc1 587658193 KRMCOHLSTGFCCE-UHFFFAOYSA-N 455.917 4.960 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(OC)nn3)c(=O)c3ccccc23)c(O)c1 587663799 RLQQFPPHVILILM-UHFFFAOYSA-N 473.577 4.964 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)N1 587843641 TZAUVZRNVXXBSP-MOBZISOASA-N 472.395 4.806 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(CN3CCC3)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962573383 RRFUURSWFDHJBL-KCWXNJEJSA-N 480.649 4.763 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2ccc(Cl)cc2)([C@@H](O)c2ccccc2)N1 962645101 UMUNGTZDITVTNT-FUDKSRODSA-N 477.866 4.815 0 1 JJAF CCc1ccc([C@@]2(CCCCC(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963143081 MENUHSCXGWBZFT-CLOONOSVSA-N 488.606 4.841 0 1 JJAF COc1cccc([C@]2(c3cccc(OC)n3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963189906 WAXYLQXVEVYPKN-CVDCTZTESA-N 492.881 4.662 0 1 JJAF Cc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862497 AOBDRLKYJPJOQQ-DNOBIOAJSA-N 479.529 4.544 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCN(C)C(=O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772589780 SYTGJQXVFLUTCL-WBVHZDCISA-N 480.971 4.950 0 1 JJAF Cc1cc2cc3c(c(O)c2c(-c2c(C)cc(O)cc2O)n1)C(=O)c1c(O)cc(O)cc1C3(C)C 2356792677 KBGWOSVCJRWWKU-UHFFFAOYSA-N 457.482 4.917 0 1 JJAF CC(C)C[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 36382402 JJUXJNRRCIQXNK-HSZRJFAPSA-N 491.039 4.830 0 3 JJAF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3Br)c2C(=O)NC(C)C)cc1 774341 CJZCSVIUEMUVKE-UHFFFAOYSA-N 475.339 4.935 0 1 JJAF CCN(CC)CCCNc1nc(=O)[nH]c(C)c1C(=O)Nc1ccc2c(c1)c1ccccc1n2CC 1858438 CDMYBDWRCDQGDG-UHFFFAOYSA-N 474.609 4.602 0 1 JJAF COc1cccc(CN2CC(=O)N3C[C@H](c4ccc(C)cc4)c4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2160970 DFRKSQHKTYAZIR-AYWVHJORSA-N 479.580 4.717 0 1 JJAF biogenic O=c1ccc(-n2cnc3ccccc32)nn1CCCCCCN1CCN(c2ccccc2Cl)CC1 13475437 QJBKKZFBLFTQSP-UHFFFAOYSA-N 491.039 4.618 0 1 JJAF O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1 13782635 SXQSGPCTXZOSBC-UHFFFAOYSA-N 481.571 4.579 0 1 JJAF CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(=O)O 13800682 OKLOPBKXGZVBCB-QHCPKHFHSA-N 450.560 4.572 0 1 JJAF COc1ccc(-c2oc3c(OC)c(OCC=C(C)C)cc(OC)c3c(=O)c2OC)cc1OC 14437088 DTMYCAXVEVOVSI-UHFFFAOYSA-N 456.491 4.848 0 1 JJAF biogenic COc1cc([C@@H]2OC=C(c3cc4cc(O)c(C(C)=O)cc4o3)C[C@@H]2COC(C)=O)ccc1O 14680357 LRCVZTUZPOPXCV-CJAUYULYSA-N 452.459 4.737 0 1 JJAF biogenic N#Cc1cccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc(OC(F)(F)F)cc3)ccc2=O)c1 25410792 PAARREBIIRZOTJ-MJGOQNOKSA-N 494.473 4.937 0 1 JJAF biogenic COC(=O)CCC/C=C(\c1ccc(OC)c(OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 26852046 XCLXNLURQOHSHB-CAOOACKPSA-N 462.926 4.927 0 1 JJAF O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)c(Cl)c4)ccc31)CCCC2 28127386 DTBFUHFQRPXJJN-UHFFFAOYSA-N 450.919 4.588 0 1 JJAF COc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1 28891503 OUUVNVUJVNTOHQ-NRFANRHFSA-N 461.562 4.870 0 1 JJAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2NCC[C@H]2c2ccc(Cl)cc2Cl)CC1 29041017 DMNMGAOYTCAYCS-OFAXGOBFSA-N 493.454 4.583 0 1 JJAF O[C@@H]1CCCN(CCCNc2nc(Nc3nc(-c4ccccc4)cs3)nc3ccccc23)C1 29205264 DWXZBLWZRUENHM-LJQANCHMSA-N 460.607 4.756 0 1 JJAF CC[C@@H](c1nc2ccccc2c(=O)n1CC)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 35034488 OIVXZGDRJWYUKY-NRFANRHFSA-N 487.526 4.736 0 1 JJAF Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C 36411228 WHGLFZPJAYDODK-WMZHIEFXSA-N 473.568 4.960 0 1 JJAF CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 39187969 LHBBUGLYVFZUTH-GXVHRJHYSA-N 487.729 4.753 0 1 JJAF in-vitro CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165361 QULMFYLWLOKODU-CSLWLMPESA-N 475.563 4.572 0 1 JJAF endogenous,in-man COc1noc2c(C)cc(C(=CCCN3CCOC3=O)c3cc(C)c4onc(OC)c4c3)cc12 40405166 KQTPPDXXSDECOK-UHFFFAOYSA-N 463.490 4.877 0 1 JJAF COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1)C(=O)OC 40874692 XNPSWLTVIZNGCO-CVGFPHQESA-N 478.626 4.910 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@H]3C[C@]3(c3cccc(C(F)(F)F)c3)C2)n1C 64548351 XSNMDMSHDAOPPM-XMSQKQJNSA-N 477.556 4.943 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NC3CCCCC3)c2cc1OC 82136408 WAANZBXKRIAJSE-UHFFFAOYSA-N 477.609 4.727 0 1 JJAF CN(C(=O)CCc1ccccc1)[C@H]1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1 84635835 NPBSNTUICXFOJZ-JPHFWNGBSA-N 458.646 4.932 0 1 JJAF O=C(NC1CCCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95601313 LNFZVBUKGLSPHE-OAQJZZKVSA-N 459.634 4.734 0 1 JJAF O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 98083858 ACJJWAAHVYYMEV-UHFFFAOYSA-N 477.490 4.916 0 1 JJAF COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4C[C@@H](OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 100234307 CCIZHVYHJSDEGH-ZMIRKAPBSA-N 484.589 4.810 0 1 JJAF in-vitro CCCCO[C@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)c2cccnc2SC)C1 104554166 XHMWTPFNDPMSPG-LDKWEEINSA-N 473.683 4.631 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H](C)N4CCCCC4)cc3)oc2c1 139330767 MFYZTNJEQQFRAF-OALUTQOASA-N 460.578 4.998 0 1 JJAF O=C1OC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)CN1CC1CC1 169346015 ZZBJZTIGOYCQQG-UHFFFAOYSA-N 496.917 4.721 0 1 JJAF C=CC(=O)N1CCC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1 201598624 HJFHMUHQXSZHLA-CYBMUJFWSA-N 474.895 4.869 0 1 JJAF CCn1cc(-c2ccc(-c3c4c(nn3C)C[C@@H](C)c3cnc(Nc5ccn(C)n5)nc3-4)cc2)cn1 224958403 QJWZXYIVWQUAAO-MRXNPFEDSA-N 465.565 4.564 0 1 JJAF CC(C)[C@H]1C[C@H]2OC[C@@]13CC[C@]1(C)[C@@H]4C(=CC[C@@]1(C)[C@H]23)[C@]12CO[C@H](C1)[C@@H](O)C(C)(C)[C@@H]2C[C@H]4O 255207230 DOTJVCHYUDFNFZ-AMIJIAMDSA-N 470.694 4.973 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 586928563 FSKHEANNEXFSHC-UHFFFAOYSA-N 482.437 4.953 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586936343 LWCMVFGLNUQOJS-LLVKDONJSA-N 461.506 4.509 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1C=O 586967585 BHEHHJDTJHLHDB-UHFFFAOYSA-N 495.052 4.626 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc2c1 587001080 LCLOLOSJDOWDBK-SECBINFHSA-N 494.139 4.510 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587049030 NJONNBHKTSJMJT-UHFFFAOYSA-N 489.285 4.940 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cnc(N)nc3-c3ccccc3Cl)nc2c1 587060839 NUWKZYQUPVLSPM-UHFFFAOYSA-N 472.730 4.862 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc12 587107018 GVLIKSODPGZSKN-ZDUSSCGKSA-N 489.317 4.573 0 1 JJAF Cc1ccc2c(ccc3nc([C@@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)[nH]c32)n1 587108752 QQJXTKHJNLCEPG-SFHVURJKSA-N 460.481 4.964 0 1 JJAF Nc1c(F)c(F)cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1F 587137102 SYJAGWJIYAPOPB-UHFFFAOYSA-N 452.845 4.684 0 1 JJAF CC(C)[C@@H](c1nc2cc(I)cnc2[nH]1)N(C)C(=O)OCc1ccccc1 587198234 VDPBZZBMQHIFNQ-INIZCTEOSA-N 464.307 4.528 0 1 JJAF O=C(N[C@@H](c1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1)c1ccccc1 587219203 NQSDBQIHOWPVAB-SFHVURJKSA-N 450.292 4.543 0 1 JJAF C[C@@H](N1C(=O)CCC1=O)[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507001 ZTRSIKLQXPRSES-SGANQWHYSA-N 482.374 4.726 0 1 JJAF COC1=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533348 SLUYEIBAMIHRPM-MUUNZHRXSA-N 472.493 4.951 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548486 UTCOCHKQHBMGLJ-WZONZLPQSA-N 466.287 4.526 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1coc2cc(Br)ccc2c1=O 587549870 YQPZCVYKPDEXBC-WMZHIEFXSA-N 465.255 4.964 0 1 JJAF COc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603048 ZPSJLXLRLPUZCD-QOVFCUICSA-N 460.482 4.759 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccccc2Br)N1 587677797 LZCAMMWLOYOVMK-WYRIXSBYSA-N 471.164 4.993 0 1 JJAF COc1cccc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587700363 AUHXQLDMJLYFNW-JEOXALJRSA-N 460.265 4.896 0 1 JJAF CCn1ncc(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587703304 GJPWCQIELJJJEP-XTZNXHDOSA-N 462.285 4.678 0 1 JJAF COc1ccc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c(OC)c1C 587787654 NGWODLNQFDYBTP-UHFFFAOYSA-N 499.615 4.555 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811553 WATZDTSHXWUIHU-IPQOISQHSA-N 450.348 4.728 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587829288 BPUSMSYKLDVAEU-JCCAUCAJSA-N 484.321 4.746 0 1 JJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCSCC1 587855227 HQYKOECNFPPTIC-PEBXRYMYSA-N 465.432 4.769 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)NCc1ccc2c(c1)OCO2 587860256 SEZBFDVGNAIQDS-UHFFFAOYSA-N 450.347 4.907 0 1 JJAF Cc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2N2CCCCC2)cc1 653797898 REVUNQTVYDPUQF-UHFFFAOYSA-N 483.524 4.736 0 1 JJAF C[C@@]1(Cn2ncc(NC3CCCCC3)c(Cl)c2=O)NC2(CC2)Cc2ccc(Br)cc21 961329096 XCIRDDDAXJXYEH-QFIPXVFZSA-N 491.861 4.998 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCN(C(=O)OCc3ccccc3)CC13CC3)N(C)[C@@H](C)C2 962571963 PKWYGCJLLJHWPA-PPHZAIPVSA-N 450.579 4.598 0 1 JJAF CC[C@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962578047 ZUQQPQIASGBFJP-BCHFMIIMSA-N 468.619 4.581 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962626187 GLZASHNZAHLNBB-ULRLNABPSA-N 459.634 4.906 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3[C@@]3(C2=O)c2c(F)cccc2C[C@H]2CCCN23)cc(OC)c1OC 963103420 LIEGUHKBQQINHM-HRUHZFIUSA-N 489.543 4.818 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3[C@]3(C2=O)c2c(F)cccc2C[C@@H]2CCCN23)cc(OC)c1OC 963103436 LIEGUHKBQQINHM-ZTHLHLQVSA-N 489.543 4.818 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(Cl)c1)c1ccccn1 963133693 CBJSCOIRDDBBLA-HXOBKFHXSA-N 471.966 4.730 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2c[nH]nc2-c2cccc(Cl)c2)c2scnc2C[C@@H]1C(=O)O 963152063 SYFVZDXEOAJTLO-WBVHZDCISA-N 460.943 4.522 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CC[C@H](OCc1ccccc1)C[C@H]2F 963156264 ZKIHQKQGDXYCHU-IYBGNGRRSA-N 476.570 4.692 0 1 JJAF Cc1ccc2c(c1C)[C@@]1(CCO2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411479 ALOLNXWRHWEDPN-IADCTJSHSA-N 466.537 4.963 0 1 JJAF C[C@@H](C(=O)NCC(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772597594 VLBASWQGQQSBGW-OXFYSEKESA-N 499.480 4.555 0 1 JJAF CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)N4CCCCO4)cc3)nc2)CC1 1772632266 YHCBNYKBGJBKNA-UHFFFAOYSA-N 481.593 4.942 0 1 JJAF Cc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1 1772655996 IXRFQPOUPQRHCW-HSZRJFAPSA-N 493.970 4.604 0 1 JJAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@H]4C)CC3)s2)cc1 1857588079 QQSQPCXXWJQUFI-AUSIDOKSSA-N 493.681 4.556 0 1 JJAF COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC 1857642279 BJBRZZQBAKRNIU-JTHBVZDNSA-N 478.976 4.786 0 1 JJAF COc1ccc2c(c1)CCC[C@@H]2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 1857766993 QGDZSZYNVSORDZ-MRXNPFEDSA-N 454.456 4.878 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCC[C@H]2c3cc(O)ccc3N[C@@H]12 2356653313 AWIZKVDSDWVHDG-VVTRWQBRSA-N 477.649 4.685 0 1 JJAF CC1=C[C@H](CN(C(=O)C2CC2)C(=O)C2CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356729015 ZWKOFZKEGPKOJA-YTFSRNRJSA-N 462.594 4.704 0 1 JJAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2486665 QZXQGVKNVWYUQG-VWLOTQADSA-N 463.622 4.553 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOc1ccccc1 4076603 VGEDABSSFKRFEP-VWNXMTODSA-N 450.922 4.636 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N[C@@H](C)CN(C)C 4212260 GFGRHAYIQQUOFX-UZQPLGKSSA-N 498.462 4.547 0 1 JJAF Cc1ccccc1Cn1c(SCc2ccc(C(=O)NCCN3CCCC3)cc2)nc2ccncc21 8912907 JMBAXKUHLMPDCA-UHFFFAOYSA-N 485.657 4.906 0 1 JJAF CCN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12 10007591 ZEPVKDYIVFBXQS-JDBUMTGOSA-N 454.570 4.976 0 1 JJAF C=CCNC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1 15959627 BWGHTRXGICQAAR-XNMGPUDCSA-N 490.563 4.875 0 1 JJAF biogenic Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)C)C2=O)c1 27630909 YTOIZHIOIUMYEL-SANMLTNESA-N 468.557 4.552 0 1 JJAF Cc1ccc(/C=C/C=C/C(=O)NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 27656566 DOWXAEALFXQKDE-CCUWFILGSA-N 480.656 4.873 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3Cl)c3ccccc32)CC1 36089452 CRZNBNPCQMURSC-UHFFFAOYSA-N 481.387 4.511 0 1 JJAF CO[C@H]1c2c(c(CC=C(C)C)c(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O[C@H]1C(C)(C)O 43022669 DTTYOIOSVDOSOG-LOSJGSFVSA-N 452.503 4.599 0 1 JJAF biogenic Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1 43152877 NMWIJNGJMPMFQG-IBGZPJMESA-N 466.582 4.869 0 1 JJAF in-vitro Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(c1)c(C)nn2S(=O)(=O)c1cccs1 45230400 VPIWRNWXHSRPLX-UHFFFAOYSA-N 469.563 4.650 0 1 JJAF CCc1nc(CN2CCN(c3cc[nH]c4nc(-c5ccc(C(C)(C)C)cc5)nc3-4)CC2)c(C)[nH]1 49073037 PTKINHJRATWAGX-UHFFFAOYSA-N 457.626 4.790 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CN5CCN(Cc6cccnc6)CC5)CC[C@@]43C)[C@@H]1CCC2=O 72112626 PQGNQNNCYQXUIM-KGVZKUCNSA-N 479.709 4.542 0 1 JJAF CCCc1nc2c(NCCc3c(Cl)cccc3Cl)ncnc2n1CCCN1CCCC1=O 82189890 MNOJIVNNFCMKQT-UHFFFAOYSA-N 475.424 4.753 0 1 JJAF O=C([C@@H]1CNC[C@H]1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1 84601976 SULPIHMQQYIXCW-VQTJNVASSA-N 488.941 4.652 0 1 JJAF N#Cc1cc(-c2ccnc(Nc3cccc(NC(=O)N4CCCC4)c3)n2)ccc1N1CCCC1 113880127 MQAQKNLCUSPSAF-UHFFFAOYSA-N 453.550 4.987 0 1 JJAF in-vitro C[C@@H](c1ccc(-c2ccc(C(N)=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O 114915754 HCDSOKBYXNMIQB-VKGTZQKMSA-N 473.573 4.807 0 1 JJAF COc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OC[C@H]1CN(C)CCO1 115599063 UTCBITIGWNRGAW-GFCCVEGCSA-N 467.328 4.537 0 1 JJAF CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cnn12 115649606 NQRCCEJGRLKTQC-MUUNZHRXSA-N 492.620 4.907 0 1 JJAF O=C1OC[C@@H](c2ccc(Cl)cc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116195113 OBEVQYPXOIIRRT-IBGZPJMESA-N 475.871 4.672 0 1 JJAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(C(F)(F)F)c2)c2cc[nH]c2c1=O 146467805 AKKCQZBOXDRAEN-UHFFFAOYSA-N 462.449 4.748 0 1 JJAF CCn1cc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cn1 169710596 WXFZGQKOIMGAHT-JOCHJYFZSA-N 496.614 4.697 0 1 JJAF O=C(O)[C@H](OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F 205122231 BRTVBIDERPRIRK-SFHVURJKSA-N 491.293 4.853 0 1 JJAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)cc1Cl 299822844 PPJQIBQUYWQZEM-HHHXNRCGSA-N 476.960 4.949 0 1 JJAF CC(C)[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 299845207 RKFMCVPZLJUKIZ-PQNGQFLHSA-N 457.578 4.725 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586938774 RDICZTXYLGVKIL-JOCHJYFZSA-N 469.998 4.723 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(Br)ccc5[nH]4)[nH]c23)cc1 586952303 AXVUSYAOQUTKMW-UHFFFAOYSA-N 498.362 4.678 0 1 JJAF Cc1c(Br)cc2nc([C@@H](C)n3ncc(I)c3C)[nH]c2c1C 587181546 UVOZBDVGRPVDNK-SNVBAGLBSA-N 459.129 4.661 0 1 JJAF COc1cc(CC[C@H](O)Cc2nc3cccc4c3c(c2Cc2ccc(O)c(OC)c2)CC4)ccc1O 587214240 POTKODGMNWBGHP-NRFANRHFSA-N 485.580 4.889 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(Br)cc2O1 587324224 PJHZBXRVLRRYSL-URXFXBBRSA-N 497.272 4.909 0 1 JJAF COc1cc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(OC)c1OC 587351605 MZWUQXOCPGPKOQ-BVAGGSTKSA-N 452.478 4.917 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(I)cc1)CC2=O 587472932 WWOTYCHRRXFFTE-OAQYLSRUSA-N 480.298 4.675 0 1 JJAF COC(=O)C[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537656 ADJJAZGFHKEKAY-NZQKXSOJSA-N 469.287 4.575 0 1 JJAF C[C@@]1(c2cc(Br)cc3nc(N)oc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538732 BKOPVALOABLHND-JTSKRJEESA-N 467.275 4.755 0 1 JJAF C[C@@]1(c2c[nH]c3ncc(Br)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548072 RTZGSDLOVCBJGG-GCJKJVERSA-N 451.276 4.908 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cc3cccc(OC)c3)c(=O)c3ccccc23)cc1OCC 587670765 HXZBKTUGCBZQFE-UHFFFAOYSA-N 458.514 4.752 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)N1 587712846 RAIGFIHBKNNQBX-VOJFVSQTSA-N 480.321 4.722 0 1 JJAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587791452 JSGUFXHENPWDHG-NYHFZMIOSA-N 450.348 4.658 0 1 JJAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1SCC(=O)O 587847459 UBJLCPFEWUJEBK-YBTHPKLGSA-N 454.361 4.571 0 1 JJAF COc1ccc(C2=NO[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653721919 IRBAUKBWKLBHMA-OFNKIYASSA-N 451.862 4.727 0 1 JJAF CN(Cc1cccs1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653768318 HKOWMWZTRVFJAM-UHFFFAOYSA-N 473.554 4.674 0 1 JJAF C[C@]1(c2cnn(-c3ccccc3Cl)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962692558 FQIMETDKHSTOBF-YLJYHZDGSA-N 453.823 4.546 0 1 JJAF CSc1ccc([C@]2(CCCCC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962702527 AOYBXFHQUDTGAN-UGKGYDQZSA-N 451.510 4.943 0 1 JJAF Cc1ccc([C@]2(C[C@H](C(=O)O)c3cn(C)c4ccccc34)NCCc3nc4ccccn4c32)cc1 962988457 OGFSLHBJYUPIIJ-ZTOMLWHTSA-N 464.569 4.782 0 1 JJAF Cc1ccc([C@@]2(C(=O)O)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1 963016915 MWGIXSWMOWMQBM-CUNXSJBXSA-N 488.927 4.610 0 1 JJAF Cc1cc(N)c([C@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1Br 963177048 NEJIXPIMUCUCDY-KDOFPFPSSA-N 477.708 4.874 0 1 JJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@@H](C(=O)c2ccc(F)cc2)c2ccc(F)c(F)c2)cc1 1772573218 YHOWOWIGOJIHGH-LJQANCHMSA-N 465.431 4.779 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(C2CCC2)CC1 1772618114 GRMQYLXIWBGZPB-UHFFFAOYSA-N 456.468 4.751 0 1 JJAF CSc1cccc(N2C(=O)CN(c3ccc(C(F)(F)F)cc3)C[C@@H]2C(=O)NC2CCCC2)c1 1772632050 XMSLFKNLCQKGIF-OAQYLSRUSA-N 477.552 4.708 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC[C@@]12CC[C@H](O)C2 1772651807 LKWCXSGGHCIGOO-SBUREZEXSA-N 457.452 4.961 0 1 JJAF Cn1nnc(-c2ccc3c4c(NCCc5c[nH]c6ccccc56)nc(Cc5ccccc5)[nH]c-4nc3c2)n1 1857544709 HHUOAUSOTVLJNW-UHFFFAOYSA-N 499.582 4.980 0 1 JJAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2CCC(=O)N(C)c1c(C(F)(F)F)nc2ccc(C)cn12 1857545191 PHQVPFUAQROCMD-TZIWHRDSSA-N 485.554 4.631 0 1 JJAF COc1ccc([C@H](N)c2csc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1 1857576456 WDPXMFMOSZCRTK-QHCPKHFHSA-N 475.618 4.994 0 1 JJAF Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc(Cl)cc3)nc2n1 1857614086 NLKNXJVVYOEKIG-UHFFFAOYSA-N 480.041 4.874 0 1 JJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c3cccs3)C=C2C)cc1 2356316310 VCHGJXCRRBVVMQ-QZNHQXDQSA-N 490.691 4.596 0 1 JJAF CC=C(C)C(=O)O[C@@H]1C[C@]23COC(=O)C2=CCC[C@@H]3[C@](C[C@@H](C)c2ccoc2)(C(=O)O)[C@@H]1C 2356689707 UTPZSUJUYKMEGZ-DWGILLTKSA-N 456.535 4.642 0 1 JJAF Cc1ccc2[nH]c(SCC(=O)N3CCC4(CC3)C[C@@H]4C(=O)Nc3ccc(F)c(F)c3)nc2c1 11881646 IWPVEFPVFALIIX-MRXNPFEDSA-N 470.545 4.509 0 1 JJAF COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccccc2)c2ccc(OC)cc2)cc1 13737897 WARULQPHNNRCJG-JOCHJYFZSA-N 475.585 4.809 0 1 JJAF COCC1(O)[C@H](O)CC(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O 28126410 ITDXDKBBUUFLQL-SSILILMLSA-N 464.687 4.526 0 1 JJAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 28818129 JVDZRGDMEHJMLV-MUUNZHRXSA-N 487.644 4.569 0 1 JJAF O=C(O)[C@H](C1CCN(C(=O)/C=C/c2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 28824816 BIOQWEAWVQXRRD-GGPLYICVSA-N 471.601 4.753 0 1 JJAF CNc1nnc(Cn2c(-c3ccc(OC)c(OC)c3)nc3cc(Cl)c(Cl)cc32)s1 29124464 OHLFFUBTYPRNSY-UHFFFAOYSA-N 450.351 4.969 0 1 JJAF Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccccc3O)c1)CCC2 38480906 BITJEJPTAJQZLS-UHFFFAOYSA-N 461.514 4.886 0 1 JJAF CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](O)Cc2cc3ccccc3s2)[C@@H]1O 38942509 VJYUXEQWPPXOLL-VNUAUOCDSA-N 456.604 4.764 0 1 JJAF COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40403723 CNRASBPTPOATLU-CTZUUEIXSA-N 482.624 4.685 0 1 JJAF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 42888015 JTXWJQOIXGIONJ-MXBKMJCMSA-N 474.726 4.939 0 1 JJAF in-vitro Cc1ccc(Sc2ccc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)c(F)c2)cc1 49068202 XLSUBSWAZGYKFU-DEOSSOPVSA-N 491.521 4.684 0 1 JJAF CCCN(c1cc(/C=C\[C@@H]2C[C@H]2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O 58541870 ATBRTKCWBKAENR-UMZYZFFBSA-N 494.661 4.998 0 1 JJAF COc1cccc(CNc2nc(NCc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3n2)c1 82124914 IMUZONGWCJGRQI-UHFFFAOYSA-N 474.517 4.609 0 1 JJAF COc1cccc(CNc2nc(NCCc3ccc(O)cc3)c3cc(OC)c(OC)cc3n2)c1 82128202 VBFSPQAXYSZGSE-UHFFFAOYSA-N 460.534 4.628 0 1 JJAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144083 VFVZEIPLGBGPMF-CALCHBBNSA-N 468.598 4.642 0 1 JJAF CN1CCC[C@H]1CCn1c(-c2ccsc2)nc2c(NCCc3ccccc3F)ncnc21 82180776 MWNHTRWDDCFIGF-IBGZPJMESA-N 450.587 4.833 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 82193883 VFZJQDVLFQRMHS-BXRXLZFBSA-N 475.416 4.805 0 1 JJAF O=S(=O)(N[C@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1 101027732 SHGFOKQUEANRHO-JXQFQVJHSA-N 495.110 4.738 0 1 JJAF CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)O)no2)cc1Cl 139620525 GDFRODAXFYJBKQ-SFHVURJKSA-N 472.929 4.517 0 1 JJAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F 142943596 ONPHNVBFVXFPQU-UHFFFAOYSA-N 476.961 4.890 0 1 JJAF COC(=O)Nc1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1 169329659 ZGXCFTIWGSHLOH-UHFFFAOYSA-N 473.499 4.796 0 1 JJAF CC(C)(C)c1[nH]nc2c1[C@@H](c1cccnc1OCCO)N(c1ccc(-c3cccs3)cc1)C2=O 169696805 BUPBOFCIXFNJHI-JOCHJYFZSA-N 474.586 4.952 0 1 JJAF CC(C)(NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 213416559 WQVQASAGIHVFJO-URXFXBBRSA-N 466.622 4.683 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@H](OC(=O)c3ccccc3)[C@@]12C 253665838 GAGKMCOQPVBDOW-FADHDPPFSA-N 494.584 4.700 0 1 JJAF CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(Br)c3)CC2)nc2ccccc12 253738404 RFTNZWFCHDUSMZ-HDICACEKSA-N 468.399 4.611 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(F)c(Br)c2[nH]1 586984675 OCJJKSRSIYOQRI-AWEZNQCLSA-N 455.125 4.647 0 1 JJAF Brc1cc(/C=C/c2nc3ccc(I)cc3[nH]2)cc2c1OCCO2 587002580 XELZZSNFKZHMAR-DAFODLJHSA-N 483.103 4.872 0 1 JJAF FC(F)(F)Oc1cc(Br)cc2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587006650 PLTKSMGXMJVLEB-UHFFFAOYSA-N 477.038 4.696 0 1 JJAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587040325 MZXOXXGFAIHNOO-SFHVURJKSA-N 495.026 5.000 0 1 JJAF CN(C)CCOc1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587221948 XCNNUVDLLQRXEM-QFIPXVFZSA-N 496.608 4.593 0 1 JJAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587232535 YTBPQSKNDOYNNH-ZWKOTPCHSA-N 486.410 4.941 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)cc1OCC1OCCO1)CC2=O 587458007 PBQIUUOVUQQOSQ-FQEVSTJZSA-N 463.324 4.565 0 1 JJAF COc1ccc([C@@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587558416 RVXLLBLLFXGERT-WIOPSUGQSA-N 452.434 4.652 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(C)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558451 SHYHCJJVBAPQAO-NBGIEHNGSA-N 472.415 4.928 0 1 JJAF Nc1ccccc1[C@]1(c2ccccc2C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576375 GOEXJCAJCCNKBV-KCWPFWIISA-N 453.450 4.578 0 1 JJAF O=C(O)Cn1cc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587576987 LJWDPPJQHXTLJU-SHQCIBLASA-N 455.466 4.699 0 1 JJAF CCOC(=O)[C@H](CC)[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598872 CBIAABTYLATFQF-OSADXMDESA-N 462.498 4.847 0 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3cc(OC(C)(C)C(=O)O)ccc32)N1 587789023 BGLXWIOANNJHPE-ZLOXQWCVSA-N 462.359 4.944 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1 587842966 XCHPXFYUTOJLDU-SZNDQCEHSA-N 463.372 4.559 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccc(S(C)(=O)=O)c2)N1 587850879 TXYRDISOALKSBU-IQMFZBJNSA-N 474.395 4.818 0 1 JJAF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1nn(COc2ccccc2F)cc1Cl 587945695 MKRWPLVOAGKGCK-UHFFFAOYSA-N 459.930 4.882 0 1 JJAF O=C(O)c1cccc([C@@]2(Cc3ccccc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962647051 ULFYWYXDLJNPRL-URLMMPGGSA-N 466.537 4.518 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc2c(n1)CCC2 963001552 YSVBZAUGAHAODQ-NDEPHWFRSA-N 490.987 4.988 0 1 JJAF CN1C(=O)C[C@H]2CN[C@](c3ccccc3F)(C3CCN(C(=O)OC(C)(C)C)CC3)c3cccc1c32 963020421 FWXLFSUMJQXHID-JMQGSBJISA-N 479.596 4.770 0 1 JJAF CC[C@H](C)[C@H](C(=O)Nc1ccc(C(C)=O)cc1)N(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 1772588749 LCLHBDINCDRKLI-UQBPGWFLSA-N 492.597 4.774 0 1 JJAF CC(CO)(CO)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 1772629774 MRPHTYQQLFMQCL-XSZZMTPHSA-N 463.618 4.861 0 1 JJAF COc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cc(Cl)n1 1772643549 FCKIWUZNKVHGKF-UHFFFAOYSA-N 485.028 4.657 0 1 JJAF O=C(O)CC1(c2ccc(OC[C@H]3COc4ccc(-c5ccc(Cl)cc5)cc4O3)cc2)COC1 1857591141 QXCBOWROTROLJF-QFIPXVFZSA-N 466.917 4.969 0 1 JJAF CCc1cc([C@@H]2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12 1857636731 DHHLLLFUOZDNHS-RUZDIDTESA-N 454.482 4.947 0 1 JJAF CC(C)N=c1[nH]c(=N[C@H]2CC[C@@H](NC(=O)NC(C)C)CC2)c2cc(-c3cccc(F)c3)ccc2[nH]1 1857754870 PMQDQOHCXXWAQC-SZPZYZBQSA-N 478.616 4.531 0 1 JJAF O=c1n(CCCCCCN2CCN(c3nsc4ccccc34)CC2)c2cccc3c2n1CCC3 1911579100 LXNQXNYRRQSMER-UHFFFAOYSA-N 475.662 4.742 0 1 JJAF C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@H](CCCC1=CC(=O)O[C@H]1O)COS(=O)(=O)O 2356333618 UTGHYWBAVNHHJG-WYKNMPDOSA-N 484.655 4.973 0 1 JJAF CC[C@@H]1[C@H](O[C@]2(C)OC[C@@H](C)C[C@@H]2O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356371973 VBBBEPSYZZJGLL-ZKKKPHSYSA-N 464.687 4.516 0 1 JJAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356571822 DXNCOLBKKDUNFM-JVBRECKFSA-N 462.681 4.546 0 1 JJAF Oc1cc(O)cc([C@@H]2c3c(O)cc(O)cc3[C@@H]3[C@@H](c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H]23)c1 2356674874 XIXZNYHEKVCUNJ-AOGFTHLWSA-N 486.476 4.772 0 1 JJAF CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(CCCOC)=CN=C3C2)c1 2356848967 PKDLPQCIGZOIKE-JOCHJYFZSA-N 470.610 4.526 0 1 JJAF Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2Cc2cccs2)cc1 61923682 ZZXDGUCALLRAKZ-ZNZIZOMTSA-N 488.613 4.554 0 3 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccc(F)cc1 72105206 LUNOGIPGXJOKIE-NRFANRHFSA-N 499.652 4.862 0 3 JJAF O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(CNC(=O)NC2CC2)cc1 1486263 HNFGLNQNETXHFS-BQYQJAHWSA-N 487.343 4.786 0 1 JJAF COc1ccccc1Sc1ccc(-c2ccnc(N3C[C@H](O)C[C@H]3C(=O)O)c2)cc1C(F)(F)F 28349146 HQRUSYULBHQARY-AEFFLSMTSA-N 490.503 4.951 0 1 JJAF COc1ccc2c(c1OCc1ccsc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 28465863 KNABPAQZAWHRSD-YADHBBJMSA-N 495.553 4.514 0 1 JJAF CN1C[C@H](COC(=O)N2CCCCCC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21 31517371 MMPCMJGFURZYOY-OXFYSEKESA-N 460.416 4.903 0 1 JJAF biogenic CN(C)Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1 45259995 HRJOILGQFVXTGQ-UHFFFAOYSA-N 472.568 4.761 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 45302620 UPQMAQACGREOSR-FQEVSTJZSA-N 453.590 4.719 0 1 JJAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCC(C(F)(F)F)CC1 68196911 ZSKNESXDGZRCNG-UHFFFAOYSA-N 483.487 4.933 0 1 JJAF CN(C)CCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1 73198239 RCDIYNLTUXFQRC-UHFFFAOYSA-N 483.611 4.603 0 1 JJAF COc1ccc2c(c1OC(=O)/C=C/c1ccccc1)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 95596987 UDPSOFMTFTZGDS-KXOMFBTKSA-N 455.510 4.698 0 1 JJAF Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(-c3ccco3)n4C)cc2)cc1 103272041 XOPAXWANUONHMP-UHFFFAOYSA-N 453.502 4.692 0 1 JJAF C[C@H]1Cc2c(C(N)=O)nn(-c3ccc(F)cc3)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21 149742239 DVTCFQASNUWDRL-ZDUSSCGKSA-N 475.911 4.738 0 1 JJAF COc1cccc([C@H]2NC(=O)C/C=C\[C@H](C)[C@H](c3cccc(OC)c3)NC(=O)C/C=C\[C@H]2C)c1 169338405 DMHWWIFBXKPQHS-IPDVVJRASA-N 462.590 4.897 0 1 JJAF Cc1ccc[n+]2c(=O)c(-c3cc(Cl)cc(Cl)c3)c(O)n(Cc3cnc(Cl)s3)c12 207174299 PVDQXPBKBSCNJZ-UHFFFAOYSA-O 453.758 4.733 0 1 JJAF in-vitro COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccc(F)c(F)c3)n1)C1(CC1)CN2 222351520 WLKOHAYMVLXPQO-UHFFFAOYSA-N 480.519 4.544 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)NCCC3CCCCC3)co2)[C@H]2CC[C@H]1O2 253673074 PCRWOHMPDVYVEE-PFHLPCBSSA-N 480.605 4.896 0 1 JJAF COc1cccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCC[C@@H]32)c1 473094004 UUBFQGVOWRHYTF-NRFANRHFSA-N 473.602 4.562 0 1 JJAF CCCOc1cc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2cc1Br 586938128 VCRGDNYIXMOKNM-MRXNPFEDSA-N 498.468 4.887 0 1 JJAF Cc1cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2cc1Br 586945467 GDWFKRIJBSYSMC-UHFFFAOYSA-N 468.423 4.902 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(C(F)(F)F)ncc3[nH]2)CC1 587092802 YUFJEOJNMFDHHP-UHFFFAOYSA-N 468.398 4.782 0 1 JJAF O=C(N[C@H](Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(=O)O)OCc1ccccc1 587205898 HEZDSABJJGWWPR-HXUWFJFHSA-N 472.526 4.762 0 1 JJAF COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529347 ADAKOLFZSDDUBG-AREMUKBSSA-N 462.454 4.550 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCOCC2)cc1Br 587540115 KOWQWAVCJMMYID-URXFXBBRSA-N 482.330 4.694 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 587614069 QPYQLDUHIGAHMS-JYFHCDHNSA-N 499.500 4.623 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587698216 IPHNZXOHVVLICW-GTJPDFRWSA-N 468.750 4.542 0 1 JJAF COC(=O)[C@]1(CC(=O)c2cc3ccccc3o2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587827492 JNIMSHQMGDJMHB-AMXDTQDGSA-N 460.299 4.510 0 1 JJAF COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3CC(OC)C4)nc(N3[C@H]4CC[C@H]3COC4)c12 653749358 OUZRZELEXSKOEU-VJANTYMQSA-N 492.645 4.881 0 1 JJAF Cc1cccc(-n2ncc3c2CCC[C@]32N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1C 962634406 JVYHDWCFZVGXGO-KOSHJBKYSA-N 471.479 4.567 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12c1ccccc1C(=O)[C@@H]2c1ccccc1 963136507 FTOOGQJKMBJQRF-DYLHXGEVSA-N 476.554 4.613 0 1 JJAF CCOC(OCC)[C@]1(c2ccccc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963139754 MRWMOFCPKBGFEP-LJAQVGFWSA-N 490.600 4.627 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cc(F)cc(OC(F)(F)F)c1 963143093 KUIMLBTUXOLYLT-KUHUBIRLSA-N 476.448 4.691 0 1 JJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(F)c(Br)c2)N1 963179003 FMQBOQZHMNPEQJ-GJZGRUSLSA-N 452.629 4.949 0 1 JJAF COc1cccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1OCCN(C)C 963817354 MCTMDLKMQLNARL-HHHXNRCGSA-N 471.601 4.931 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnn1 1772588465 USSJQLOQXQBGTM-AVRDEDQJSA-N 474.556 4.653 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cccnc1C(F)(F)F 1772600696 VEWMRLALXIGCJP-UHFFFAOYSA-N 474.527 4.624 0 1 JJAF Cc1noc(C)c1-c1cc([C@](O)(c2cccnn2)[C@H]2CCC(C)(C)O2)c2[nH]c(C3CC3)nc2c1 1772629716 BGEAYKYEOJIUHJ-RLWLMLJZSA-N 459.550 4.696 0 1 JJAF CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c2OC)c(O)c1C 2356621060 NXAPKCRNYGADPV-AWEZNQCLSA-N 458.551 4.964 0 1 JJAF Cc1cccc(C)c1-n1nnnc1[C@H](c1ccnc2ccccc12)N1CCN(c2ccccc2F)CC1 95605174 ABOQDSDNFGILMA-NDEPHWFRSA-N 493.590 4.878 0 3 JJAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 774070 QECRHSFLSXZASC-JOCHJYFZSA-N 472.541 4.749 0 1 JJAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc(Br)ccc1OC 774681 ASGZGXSJKSBZPP-ZDUSSCGKSA-N 479.758 4.934 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 2487908 OMDAMIMTCZWNJW-YKSBVNFPSA-N 498.595 4.516 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4153588 FXNWFSFLRHBVCD-UBXCWYQQSA-N 452.595 4.824 0 1 JJAF CCC(C)(C)OC(=O)[C@@H](c1cc(C)cc(C)c1OC[C@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 26745157 RMQCSWXMHKVTBQ-PQNGQFLHSA-N 478.626 4.665 0 1 JJAF CO[C@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C(F)(F)F)cc3)n2)CCCO1 28457265 IHLDRDYRLIZZAH-OAQYLSRUSA-N 466.481 4.571 0 1 JJAF CCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 28707760 BMGFLSMRFZBUOF-LJQANCHMSA-N 452.574 4.556 0 1 JJAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 36140660 GCGIDZQFZLNYTE-HMAZLLNZSA-N 491.591 4.968 0 1 JJAF O=C1N(CCN2CCC(c3nnc(-c4ccccc4)o3)CC2)CCN1c1cccc(Cl)c1 43071422 INZVCQWDAXDGMY-UHFFFAOYSA-N 451.958 4.512 0 1 JJAF c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc43)CC2)cc1 45302768 UHCGAHYSUYCMSS-UHFFFAOYSA-N 493.615 4.648 0 1 JJAF Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccncc2)n1C 58541484 XOMXTKDEJJEEOU-UHFFFAOYSA-N 486.447 4.644 0 1 JJAF CC[C@@H](COC)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1 72125020 FWUKFDFVJVECDH-QFIPXVFZSA-N 453.489 4.533 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2cc3c(cn2)OC(C)(C)C=C3)C2CCCCC2)cc1OC 73221745 SWSFVBLNSTUQBU-UHFFFAOYSA-N 472.607 4.807 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OC[C@@H]3CCCN3C)C(C)C)co2)cc1 82070287 HOGBWQRCVWBBDE-XUZZJYLKSA-N 485.625 4.693 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1 82159935 ZXHQDUMHOCEDEX-UHFFFAOYSA-N 452.530 4.640 0 1 JJAF COc1cc(C(=O)N(CC[C@@H]2CCCN2C)C/C(C)=C/c2ccc(F)cc2)cc(OC)c1OC 84604511 KBXQQZNEIGRMQI-UWUFYVNFSA-N 470.585 4.882 0 1 JJAF CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(c2ccc([C@](C)(O)C(F)(F)F)cc2)C(C)C)c1 84652022 ILDONSNQTLXRPU-IBGZPJMESA-N 478.920 4.672 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1 95872601 BOHOTNADZNISIN-BOSRLCDASA-N 472.629 4.844 0 1 JJAF CCCCOc1ccc(/C=C/C(=O)NC2=C(C(=O)OCC)C(C)=Nc3ccccc3N2)cc1OC 101917640 SCFAKRVGEJAZJD-FYWRMAATSA-N 477.561 4.996 0 1 JJAF C[C@H](Nc1cccc(Cl)c1Cl)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737361 KAIVQYRIGMBBOF-AWEZNQCLSA-N 490.387 4.811 0 1 JJAF CCC[C@@H](Nc1cncc(-c2ccc(OCCCN3CCOCC3)c(OC)c2)n1)c1cccnc1 138816403 QZZYSXIWUJBAFE-HSZRJFAPSA-N 477.609 4.602 0 1 JJAF COc1cccc([C@@H]2[C@H](C)C[C@@H]3CC(=O)N4[C@H](CC(=O)N23)C[C@@H](C)[C@@H]4c2cccc(OC)c2)c1 169354829 JQAJBUSUMXSRCA-HPCGDQLHSA-N 462.590 4.754 0 1 JJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)[C@@H]2c2ccccc2OC)cc1 169694871 YGFDRVPYXNZANO-IZZNHLLZSA-N 496.519 4.823 0 1 JJAF CCN1CCN(c2ccc(Nc3nc(N)c4scc(-c5cnc6ccccc6c5)c4n3)cn2)CC1 198488147 XOOCPIRFAVQBFC-UHFFFAOYSA-N 482.617 4.769 0 1 JJAF COc1ccc(-c2cc(CNc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)on2)cc1 203008126 RTMKKDFMCXKOPV-UHFFFAOYSA-N 482.342 4.859 0 1 JJAF CCOC(=O)N=[S@@](C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206888660 VQAYFOJQHDLFNL-XIFFEERXSA-N 476.505 4.928 0 1 JJAF COc1cc(-c2cccc(F)c2)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225117381 UCTIWUWTSINRLP-UHFFFAOYSA-N 487.516 4.702 0 1 JJAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 299879687 LCCJAQQCXJHBLP-CJRIRRAGSA-N 451.441 4.722 0 1 JJAF CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[n+](=O)c2ccccc2n1O 470766702 HTHTUKDQWOSKEG-UHFFFAOYSA-N 453.526 4.574 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)[nH]c2c1 586878841 FGWKEHHQBPYNMH-UHFFFAOYSA-N 463.559 4.982 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(SC)cc2[nH]1 586956449 KOIGRPMZHKIPMG-UHFFFAOYSA-N 451.573 4.712 0 1 JJAF O=C(N[C@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1)OCc1ccccc1 586988096 YPQFNNUAXQGSMD-KRWDZBQOSA-N 450.494 4.936 0 1 JJAF CC(C)(C)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2n1 587108483 NJGMLEJNPOKNSK-HNNXBMFYSA-N 452.502 4.800 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@H]4c4cccc(F)c4F)[nH]c3c2)cc1 587153334 YQDNVSLTXMIYIQ-ROUUACIJSA-N 455.486 4.922 0 1 JJAF O=C(Nc1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1)c1ccc(F)cc1 587162018 AYNOXRBRZCOMJS-UHFFFAOYSA-N 454.465 4.681 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587217972 GAGNSXZRSIQGNA-LJQANCHMSA-N 493.539 4.977 0 1 JJAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349348 IIRMHWWAQFVPLY-NQQGWXOOSA-N 450.462 4.905 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)c1OC 587354931 WDKFKUTZJXLTRY-KCWPFWIISA-N 496.487 4.676 0 1 JJAF CCOC(=O)/C=C\c1cc([C@@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587432196 UYHDQILFTJDGCF-ZRPOIKQRSA-N 457.526 4.610 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 587580987 FOYLXOLGFYCLNQ-FRPAHBMMSA-N 459.498 4.771 0 1 JJAF COC(=O)c1ccc(-c2ncccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585367 CTQATRYDLQWUIT-GJZUVCINSA-N 453.450 4.944 0 1 JJAF COc1ccc(C(=O)CC[C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587598973 CPQIMIXWLAVPJM-IGKIAQTJSA-N 476.481 4.629 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN2C(=O)c3ccccc3N/C2=C\Cl)N1 587691072 BPQOKBFRRMMNNX-VZLQXRENSA-N 464.766 4.943 0 1 JJAF CCOc1ccccc1OCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587781555 WZQUSRBPUAHETC-UHFFFAOYSA-N 457.939 4.995 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587791948 NGZJFIIVTSNSED-KVFOXVCZSA-N 459.403 4.663 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cccc(C(=O)O)c12 587826678 LHOUACZRVOCJAH-FNODVLLQSA-N 466.306 4.657 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C1=C(C)N[C@H]2C=CC(Cl)=CN12 587864112 COZINWRDPVWLAW-QGZVFWFLSA-N 450.848 4.721 0 1 JJAF Cc1nc(-c2ccc(O)cc2)sc1[C@@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630294 JRZQZVKRNVTHEU-VFNWGFHPSA-N 464.465 4.585 0 1 JJAF COc1ccc2nc(N3CCOCC3)c([C@H]3c4ccsc4CCN3Cc3ccco3)cc2c1 962706163 LGHCPNXWTHSQAR-RUZDIDTESA-N 461.587 4.882 0 1 JJAF Cc1c(O)ccc2c1[C@@](c1cccc(CN3CCCCC3)c1)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 963550301 KWDMXAUWXOJEKH-ABYGYWHVSA-N 492.566 4.856 0 1 JJAF COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1OC 1772609951 RNQGKQSSCCGNPY-UHFFFAOYSA-N 469.423 4.618 0 1 JJAF COc1ccc(F)cc1-c1cc2c(N[C@@H](Cc3cccc(F)c3)P(=O)(O)O)ncnc2s1 1772633407 XTTMCFOWFGAVIW-LJQANCHMSA-N 477.429 4.804 0 1 JJAF CCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1 1772655447 ALDOGZAOXSIQLR-INIZCTEOSA-N 486.494 4.676 0 1 JJAF COCC(=O)Nc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1 1857579842 CLEXUMKOEHDTRI-UHFFFAOYSA-N 476.842 4.614 0 1 JJAF Cc1nn(C)cc1-c1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1 1857586313 AKTNJKMDAFAUEL-UHFFFAOYSA-N 494.690 4.706 0 1 JJAF CCOC(=O)C(F)(F)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 1857594439 RZSNDASDAUBELW-UHFFFAOYSA-N 450.485 4.995 0 1 JJAF Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccn3)n2)cc1 1857629194 PWPIZDTWJAYSRG-UHFFFAOYSA-N 494.599 4.984 0 1 JJAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@H]5C[C@@H]5C4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C 1911573360 TWVAGLKFJBPJEZ-ROZPXGAXSA-N 496.032 4.807 0 1 JJAF CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)[C@H](O)[C@H](C)[C@@H](C)C2 2356441975 KFTCQKGLZKQBNY-SMASLZHESA-N 486.561 4.827 0 1 JJAF CN1C(=O)C2=C[C@H]3[C@H]4[C@@H](c5c(c6ccccc6n(C)c5=O)OC4(C)C)[C@@]2(OC3(C)C)c2ccccc21 2356539707 XLBDXPCQJKIUQL-VVZAGFJGSA-N 482.580 4.646 0 1 JJAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@H]1CCCCCCC(=O)N1CCN(C(=O)OCC)CC1 2356729214 NTGYFRAAGSANQU-HJOGWXRNSA-N 478.674 4.720 0 1 JJAF CC(=O)O[C@@H]1C[C@@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356773749 HQJSCXYJQVACQR-LQFCEXCHSA-N 473.698 4.908 0 1 JJAF COCCC[C@@H]1Oc2ccc(OC3CCCCC3)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@@H]1O 2356776192 RDSXGLAKDZVBKH-XZYRXSQLSA-N 498.616 4.986 0 1 JJAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@@H](C)C=CCC(C)C)[C@@]3(CO)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 2356789277 DCMPBSVLURUTNS-OGPCDUGUSA-N 476.698 4.874 0 1 JJAF CC(=O)OC[C@]12CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@H](C1=CC(=O)O[C@H]1O)O2 61966158 VSNRQJCSNGQROZ-HGHNMCQESA-N 460.611 4.538 0 3 JJAF COc1ccc(C(=O)[C@@]2(C(=O)NC3CCCC3)CC(c3ccccc3C(F)(F)F)=NO2)cc1 203474011 JQQSDCXJAFVLNH-HSZRJFAPSA-N 460.452 4.519 0 3 JJAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@H](C)[C@H](C)C2 3918694 NPBDBEAGECVQJG-GIYNXVAASA-N 460.523 4.535 0 1 JJAF biogenic COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccccc2)cc(OC)c1 4078935 ZCDYCSORWIGFND-UKILVPOCSA-N 464.949 4.808 0 1 JJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccoc2)ccc1OC 4204726 GSWKCPNYRGMQSL-RSXGOPAZSA-N 478.545 4.536 0 1 JJAF COc1ccc(CN(C(=O)c2ccc(OC)cc2)[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 27640961 WVZXEAKGHGVIBQ-RUZDIDTESA-N 458.514 4.523 0 1 JJAF CCC(CC)(c1ccc(NC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 28528440 DMCUZJAZGBRFBJ-OZXSUGGESA-N 457.655 4.960 0 1 JJAF CN1CCN(C[C@H](c2ccccc2)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1 40466883 RESQPLHBENEFJO-RUZDIDTESA-N 497.046 4.651 0 1 JJAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 82196494 CSPNLYGPJOWJKR-VZUSRKGYSA-N 450.579 4.507 0 1 JJAF Cc1c(Cl)ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c1-c1nnco1 95584140 WONYEOWRRJWTCV-UHFFFAOYSA-N 466.903 4.887 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 118937424 KOYNICXFSFFIPU-YJCFFMPDSA-N 452.591 4.589 0 1 JJAF endogenous,in-man CCOC(=O)[C@@H]1Cc2ccccc2N1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 144606448 JZEJXCYTVIVQII-DEOSSOPVSA-N 498.514 4.800 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)o1 169696054 SGLPUJBJAFWJHW-UIOOFZCWSA-N 486.568 4.845 0 1 JJAF CCCN1C(=O)c2ccccc2[C@]1(OCCCO)c1ccc(OCOCC[Si](C)(C)C)cc1 195329447 AGWLBVQXGQCHBX-AREMUKBSSA-N 471.670 4.844 0 1 JJAF Cc1cc(N[C@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1 206778480 RENILWYQCVQVEZ-RUZDIDTESA-N 493.627 4.533 0 1 JJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccccc4C(F)(F)F)ncc23)ccn1 261083098 CALJJMYGZGQCRH-NQIIRXRSSA-N 495.509 4.566 0 1 JJAF CCn1cc(Br)c(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)n1 586999580 BNLUGPHDUPIMSZ-UHFFFAOYSA-N 468.071 4.794 0 1 JJAF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2c(Br)cnc(Br)c2[nH]1 587120667 SBBHTFRSGAFQFS-UHFFFAOYSA-N 478.976 4.911 0 1 JJAF Cc1oc2nc(Br)nn2c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322288 GYYVPYPYADJABU-IIBYNOLFSA-N 472.270 4.512 0 1 JJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345016 OMSDMMJNHFYXBV-DOPYIHRPSA-N 471.525 4.675 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CCCc4c1cnn4-c1cccc(Br)c1)[C@@H](C2)C3=O 587419054 RQVWKNSRTDYKHP-SBUREZEXSA-N 451.320 4.623 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC2(CCNCC2)Oc2ccc(Br)cc21 587459110 MWZQZKIGLRETLT-DEOSSOPVSA-N 472.379 4.873 0 1 JJAF COC(=O)c1cc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cnc1N 587579371 ZECCYZVZRSMGRO-RCZVLFRGSA-N 468.465 4.526 0 1 JJAF COc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602935 ZPSJLXLRLPUZCD-KYGIXSLDSA-N 460.482 4.759 0 1 JJAF O=C(O)c1ccc(COc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)o1 587619824 ZPOOVCKCUMRXEB-DHLKQENFSA-N 458.422 4.965 0 1 JJAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(Br)cc1 587620978 MRTZHOBOFCPTIH-UHFFFAOYSA-N 477.112 4.587 0 1 JJAF COC(=O)COc1ccc(Br)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587675960 CIFKCXTYIOSTMF-GIGQVBGESA-N 487.163 4.526 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587697687 SVJGABVFCLCZJY-FVINQWEUSA-N 489.168 4.805 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1F 587712752 ACBGCQNGNWMUHR-GIGQVBGESA-N 477.346 4.642 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)N1 587765201 ISVFOBGSRKTUDY-BVZFJXPGSA-N 495.440 4.929 0 1 JJAF COc1cc(CCCC(=O)O)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808863 QZKQOSROMJTQOY-IPQOISQHSA-N 466.347 4.636 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587834105 PZLJKSPVRWVNFI-JCCAUCAJSA-N 484.321 4.746 0 1 JJAF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3ncc21 653848931 KMOBVJCMBGVTED-UHFFFAOYSA-N 497.498 4.967 0 1 JJAF CC(C)CC[C@]1(c2ccc(C3OCCO3)s2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962635944 KXXDQLZFWTWUHE-VGSWGCGISA-N 485.524 4.971 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(CC(=O)c1ccccc1)N2C(=O)OC(C)(C)C 962703103 FHXRMWUJUIPBHS-KAYWLYCHSA-N 467.537 4.965 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)c(F)c2)c2ccsc2CCN1Cc1cccnc1 962996063 GWQWRXFWPBOWMN-QFIPXVFZSA-N 475.383 4.910 0 1 JJAF COc1cccc2cc3c(nc12)[C@@](c1cccc(C)c1)(c1ccccc1CN1CCN(C)CC1)NCC3 963044782 CUUKDYAKMKSIGP-JGCGQSQUSA-N 492.667 4.737 0 1 JJAF Cc1ccnc2c1CCN[C@@]2(c1cnc2cc(Br)ccn12)C(Cl)(Cl)Cl 963072626 UEGPQVUKOXBNDY-MRXNPFEDSA-N 460.590 4.560 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccccc2[C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)CC1 963093508 BVARKSHJKQYVDA-OFVILXPXSA-N 451.586 4.993 0 1 JJAF COc1cc2c(cc1OC)[C@]1(C(=O)C(C)(C)Cc3cc(C)cc(C)c31)N(C(=O)c1ccccc1N)CC2 963148950 CWPFTKDIWLQJEB-HKBQPEDESA-N 498.623 4.996 0 1 JJAF Cc1cc2c(cc1O)[C@H](c1ccccc1OCc1cccc(C(F)(F)F)c1)N[C@H](C(=O)O)C2 963510474 QOZFFHCQSPHHKR-REWPJTCUSA-N 457.448 4.987 0 1 JJAF Cc1cccc2c1[C@H](c1cccn1-c1nccs1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963857132 YKAQVGUBXUFUJS-UTKZUKDTSA-N 453.564 4.968 0 1 JJAF COc1cccc(-c2csc(Nc3ccc(-c4noc(C[C@@H]5CCCN5C(=N)N)n4)cc3)n2)c1 1772589442 OLOQNADNXMKELT-SFHVURJKSA-N 475.578 4.513 0 1 JJAF C[C@@H](NC(=O)c1ccc(-c2cc([C@@H]3CCNC(=O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772641124 WQUOXLFKKGSHNM-GDBMZVCRSA-N 466.944 4.608 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 772261 PZOVMRLIUGXAOX-FBILRYNDSA-N 478.976 4.550 0 1 JJAF COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)NCC(C)(C)CO)cc1 774212 WDBNFJDNSWIRMZ-UHFFFAOYSA-N 477.330 4.667 0 1 JJAF CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 2489095 RPYCCYVSTKZJKT-DEOSSOPVSA-N 495.689 4.986 0 1 JJAF CSc1c([S@](C)=O)[nH]c2cc(Br)c(Br)c(Br)c12 13449792 LLQFIYRWIPLTTL-QGZVFWFLSA-N 462.026 4.915 0 1 JJAF biogenic Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCN1CCN(c2ccccc2)CC1 13560591 KXAJLYSRGIXRFE-UHFFFAOYSA-O 454.642 4.552 0 1 JJAF CC[C@@H](c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)oc2ccccc2c1=O 13743246 NWHRJTJLEVCKHR-SFHVURJKSA-N 453.498 4.847 0 1 JJAF O=C(c1ccccc1)N1C[C@H](CCCN2CCN(c3ccc(F)cc3)CC2)Oc2ccccc21 13780765 TWCRYFHWLRQCMK-VWLOTQADSA-N 459.565 4.836 0 1 JJAF CCCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832259 GXZTXPIOKLBOOS-UHFFFAOYSA-N 482.544 4.897 0 1 JJAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)c1OC 15953559 JEOYHBVIMZTRCK-YWEHKCAJSA-N 499.611 4.761 0 1 JJAF biogenic CCOC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(OC)cc4)N3C2=O)cc1 15968956 OWALLAKTVKLGOU-RSXGOPAZSA-N 495.535 4.836 0 1 JJAF biogenic CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)N=C1O 28975598 XXXIDXMAUYIGBL-UHFFFAOYSA-N 460.486 4.896 0 1 JJAF Brc1cccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)c1 36338413 GMILNIQUGIQVFJ-ICSRJNTNSA-N 476.378 4.758 0 1 JJAF CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 45337413 HCAOOPPQWIGYNP-UHFFFAOYSA-N 493.410 4.611 0 1 JJAF CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(NC(=O)CN3CCCCC3)cc2)cc1 71317922 BXPGUJXYGPCRGA-UHFFFAOYSA-N 455.602 4.974 0 1 JJAF CN(CCc1ccccc1)C[C@H](O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1 73195918 GFTOEKALHLKSKG-DEOSSOPVSA-N 453.529 4.695 0 1 JJAF COc1ccc(Oc2nc(NCC3CCCCC3)nc(N(CCO)Cc3ccccc3)n2)cc1 82066418 PBIWURZDFQRECB-UHFFFAOYSA-N 463.582 4.664 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066634 PQLYDJUTQQYBBT-ROUUACIJSA-N 479.581 4.784 0 1 JJAF O=C(NCCc1cccc(F)c1)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153836 VALMGPJQFUMZNB-UHFFFAOYSA-N 482.559 4.759 0 1 JJAF C[C@H](CNc1ncnc2c1nc(-c1cccnc1)n2CCCCOC(=O)C(F)(F)F)c1ccccc1 82188152 UDGNBKPXTOALPP-QGZVFWFLSA-N 498.509 4.990 0 1 JJAF COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCCc5ccccc5)cccc4o3)c2c1 84619343 FKUBLBYFKIZFLV-UHFFFAOYSA-N 482.536 4.877 0 1 JJAF CN(C)c1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1 95566321 ZZIPJAVVNIRVTA-UHFFFAOYSA-N 465.570 4.900 0 1 JJAF 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KAWSZPINCFGUGI-WTYVLRPYSA-N 498.562 4.526 0 1 JJAF COc1cc(C(=O)N2CCCC2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204148420 LJSSZFMVOGZNES-UHFFFAOYSA-N 482.588 4.823 0 1 JJAF COc1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1 207234185 SZZHHIVGORFVOV-UHFFFAOYSA-N 456.995 4.954 0 1 JJAF CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257437994 HQJSCXYJQVACQR-CXWZRJAGSA-N 473.698 4.908 0 1 JJAF endogenous,in-man CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299874263 BBYMYSSBAFIKGO-ZJSPYRCASA-N 470.654 4.554 0 1 JJAF CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccsc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 473136108 XHADYSFCKSTFHR-KTNFDRHGSA-N 493.669 4.802 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4c(cc3[nH]1)OC(F)(F)O4)C(=O)OC2 586914735 AKMHAUOPNIXVBW-WCIBSUBMSA-N 472.444 4.699 0 1 JJAF Cc1ccc2c3c(c4c(nc13)C[C@H]4C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C)-c1ccccc1C2=O 587097120 LNXRMLPPPMHLRK-DYESRHJHSA-N 497.595 4.862 0 1 JJAF CS(=O)(=O)c1ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2c1 587161072 MGFONRHQOWPTBL-UHFFFAOYSA-N 462.300 4.722 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)[C@@H]1c1ccc(F)cc1 587330374 OBJLTUGKQVXFTC-IRLDBZIGSA-N 478.419 4.592 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587369877 QRZICLNGODFFRR-RSXGOPAZSA-N 483.561 4.836 0 1 JJAF CCc1ccc2c(c1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)[C@H](c1ccc(OC)c(OC)c1)O2 587456783 YBSAMHAKCJVAEX-WRFXRRFCSA-N 486.520 4.621 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587597275 QNCHUQBWTIYFRC-IGKIAQTJSA-N 478.497 4.912 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)sc2c1C(=O)N/C(=C/Cl)N2 587619154 QWTVCQZXTYOVMI-DCDGSTJISA-N 468.918 4.832 0 1 JJAF COc1ccc(-c2cc(C(F)(F)F)nc(-n3ncc4ccc(Cl)cc4c3=O)n2)cc1OC 587651089 BVTBUFHVGHGZFN-UHFFFAOYSA-N 462.815 4.532 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc(Br)cnc2Br)N1 587677924 AZXPPVMBPGHNSW-INWYIAFRSA-N 479.973 4.527 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3ccccc3Cl)CC2)N1 587702391 ZFXVPTXEOJFPBQ-ZDUSSCGKSA-N 451.767 4.907 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(C(F)(F)F)cc12 587717003 WOGDLMQOUVWCRL-SBKAZYGRSA-N 485.275 4.803 0 1 JJAF Cc1cc(I)cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1N 587738062 JTNVSJAYYYFFPL-MGNBDDOMSA-N 489.170 4.881 0 1 JJAF CCN(c1ccc(-c2csc(CCn3cnc4cc(C)c(C)cc43)n2)cc1)S(C)(=O)=O 587923056 LLICSBMGNXTATO-UHFFFAOYSA-N 454.621 4.805 0 1 JJAF O=S(=O)(c1ccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2c1)N1CCOCC1 587949406 FNLANWXVOUXESI-RAXLEYEMSA-N 461.543 4.547 0 1 JJAF COC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@@H]1c1cc2ccc(OC)cc2nc1Cl)CCCC3 653888046 ONOUEXYCZMTYTI-HXUWFJFHSA-N 465.937 4.724 0 1 JJAF COc1cc2c(cc1OC)[C@](C)([C@H]1CCCN(C(=O)OCc3ccccc3)C1)N(C)[C@@H](C)C2 962636541 SMHVHNXHVXHXAW-JNMBUGSCSA-N 452.595 4.844 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](C)(CC(=O)N[C@@H](C)CCC(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637241 ZBFLHYKYASOQSX-KVFJWPORSA-N 488.625 4.682 0 1 JJAF COC(=O)c1ccc(COc2ccc([C@]3(C)c4c(ccc(OC)c4OC)C[C@H](C)N3C)cc2)o1 962640434 QTTFFXQCAQELQM-CBZJRKILSA-N 465.546 4.802 0 1 JJAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962642254 OJMYFOXHMYNRMR-NVQXNPDNSA-N 456.590 4.687 0 1 JJAF C[C@H]1C[C@@H](C)CN(CCOc2ccccc2[C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)C1 962692461 FDGWHONWQGBZNT-IPQITSKNSA-N 494.529 4.890 0 1 JJAF CCOC(=O)CCCCCC[C@]1(c2c(OC)cccc2OC)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963019485 HMLOBROLSUPEKE-WRONEBCDSA-N 494.632 4.904 0 1 JJAF COc1ccc2c(c1I)CCC[C@]21NCCc2cnc3c(OC)cccc3c21 963061973 WAUGSQAHGLLSJZ-QHCPKHFHSA-N 486.353 4.582 0 1 JJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cc(C(=O)O)oc12 963175067 RPRCQKZTPVYCDQ-YOEHRIQHSA-N 469.799 4.500 0 1 JJAF COc1cccc([C@]2(c3ccccc3C(F)(F)F)N[C@@H](C)Cc3c(OC)ccc(OC)c32)n1 963636709 RTHRFZNXQKUFTH-OWJWWREXSA-N 458.480 4.952 0 1 JJAF Cc1cccc2c1[C@@]1(CCc3ccc(C(=O)O)cc31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853272 GGNRQHDVVABFOY-BCHFMIIMSA-N 451.519 4.520 0 1 JJAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)c(Cl)c3)nn21 1772570258 JVPKAPCIFOCQAR-KRWDZBQOSA-N 489.885 4.851 0 1 JJAF Oc1nnc([C@]2(Cc3cccc(Nc4cc[nH]n4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)o1 1772581519 LLROFEFDEFKWQN-CWSKOGRWSA-N 484.919 4.932 0 1 JJAF CC1CCN(c2cc(-n3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)ncn2)CC1 1772603854 XHHHRPRETIDWJX-UHFFFAOYSA-N 481.478 4.978 0 1 JJAF O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)ccc3s2)CC1 1772604506 UPERWSPPBGZSOB-UHFFFAOYSA-N 468.888 4.683 0 1 JJAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289077 PEHVRPMKIGYNPV-WZYRSQIMSA-N 491.941 4.506 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]54)[C@@H]3CC(=O)[C@@]2(O)C1 2356447394 QQQWWULPCZSUFF-ZSBICGBMSA-N 488.665 4.659 0 1 JJAF CC(C)[C@]1(O)[C@H](C)O[C@@H]2[C@H]([C@@H]3CC=C4C5=C(CC[C@@]43C)[C@]3(C)CCC(=O)C[C@@H]3CC5)[C@H](O)O[C@H]21 2356729927 SNZJQXOZSLAYNQ-SAWDYLRPSA-N 470.650 4.707 0 1 JJAF COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC(F)F)c(OCC4CC4)c2)CS3)c1 43011411 RYEJSNBHBPXFLF-UHFFFAOYSA-N 488.516 4.711 0 3 JJAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCc1ccc(F)cc1 772130 SRSXHKLYTQYQRN-LADGPHEKSA-N 452.913 4.938 0 1 JJAF O=c1ccc2cc(-c3c(Oc4cc5ccc(O)cc5oc4=O)ccc4ccc(=O)oc34)c(O)cc2o1 1565859 MZQRAWDHWMDMNL-UHFFFAOYSA-N 482.400 4.876 0 1 JJAF biogenic O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1 13609998 BACAWCUYNMFGNN-UHFFFAOYSA-N 454.574 4.892 0 1 JJAF COc1ccccc1CC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]1[C@H]2C 25202442 OYLCCQPMKOSHSI-ZJXWMYGWSA-N 454.592 4.587 0 1 JJAF COC(=O)[C@@H](Oc1nc(OC)cc(OC)n1)[C@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 26258333 GJGNTDZVUULBFL-ZEQKJWHPSA-N 466.534 4.532 0 1 JJAF CC(=O)O[C@@H]1O[C@@H]([C@@H]2CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C 28639958 OJBGNWDNIGFDEV-FJQWBIQCSA-N 462.627 4.821 0 1 JJAF in-vivo COc1ccc([C@H](c2ccc(OC[C@H](O)CNCCCn3ccnc3)cc2)c2cccs2)cc1 29131491 VIVBQTNJOSDWAQ-YIXXDRMTSA-N 477.630 4.553 0 1 JJAF COCCCN(Cc1ccccc1-c1ccc(CN2CCOCC2)cc1)C(=O)Cc1ccccc1 40406848 PPOMBOJOMLCKKD-UHFFFAOYSA-N 472.629 4.794 0 1 JJAF C[C@H](Nc1nccc(N(CC2CCOCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49068787 IBAMRTUVIGLWGW-IBGZPJMESA-N 458.562 4.658 0 1 JJAF O=C(O)CC/C=C/CC[C@@H]1[C@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 59596519 IOFUFYLETVNNRF-MONLKULVSA-N 477.601 4.730 0 1 JJAF in-vitro O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3ccccc3c2)n1 82085948 HVDRYIQCGNWUAT-VWLOTQADSA-N 495.535 4.719 0 1 JJAF CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CC[PH](O)(O)CC(=O)CC(=O)O 82102028 PGQKBWHOWOJHQP-UHFFFAOYSA-N 485.492 4.576 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCC3CCCCC3)c2cc1OC 82125182 YPGSMYHMNUGMNN-UHFFFAOYSA-N 491.636 4.974 0 1 JJAF O=C(OCCCCn1c(-c2ccoc2)nc2c(NCc3ccc(F)cc3)ncnc21)C(F)(F)F 82185560 LOKUMDOVDQQWTJ-UHFFFAOYSA-N 477.418 4.723 0 1 JJAF O=C(c1ccoc1)N1CCN(c2cc(-c3cccc(F)c3)nc3cc(-c4ccccc4)nn23)CC1 95568083 YGKQMTWKQJRGHO-UHFFFAOYSA-N 467.504 4.758 0 1 JJAF COc1n[nH]c2ncc(NC(=O)c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc12 95573014 SLZMPWIWAYZIID-UHFFFAOYSA-N 469.423 4.798 0 1 JJAF CCCCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 96284848 DRZSBRAEWGTXQG-FQEVSTJZSA-N 452.942 4.863 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(OCc2cc(=O)oc3cc(C)ccc23)cc1)NC(=O)c1ccccc1 103285911 FVNKLYNOYRQHTQ-VWLOTQADSA-N 485.536 4.585 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@H](Cn5cc6cccnc6n5)C4)cc23)ccn1 200856690 WSFHHAZYYHMWRY-PGRDOPGGSA-N 465.561 4.667 0 1 JJAF Cc1ccc2c3c(nn2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3 473144615 BTLLBQAWERPXAO-HSZRJFAPSA-N 469.376 4.516 0 1 JJAF O=C(O)[C@@H]1[C@@H](c2nc3c(Cl)ncnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011554 SKXJEZCKSACVPM-NARJUHIYSA-N 497.380 4.636 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587043059 XSXQWPOPIGVOFI-FCHUYYIVSA-N 485.034 4.963 0 1 JJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4nc(Br)c[nH]c-4n3)c(Cl)cc12 587078493 SIJSGWIALRDGOH-VIFPVBQESA-N 463.719 4.919 0 1 JJAF Fc1c(Br)cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1F 587187377 FPFYVRRANCUBNS-UHFFFAOYSA-N 475.034 4.523 0 1 JJAF COC(=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2c1 587237681 LMDKNWSGTSJFGB-UHFFFAOYSA-N 497.551 4.894 0 1 JJAF Cc1nc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)nc2cc1Br 587238309 BXXWCDIDRFJUSE-PYDTXJQDSA-N 465.392 4.584 0 1 JJAF C[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369678 NKOXSRYFVDUEQP-AHWVRZQESA-N 477.513 4.844 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CS(=O)(=O)N(Cc3ccccc3F)c3cc(Cl)ccc31)O2 587387178 ZYKZDGMOBNIAKN-DEOSSOPVSA-N 486.952 4.580 0 1 JJAF C[C@]1(c2ccc(N3CCOCC3)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541620 GEBTVFRAYRLPGF-RCZVLFRGSA-N 451.906 4.759 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccc(Cl)cc2Cl)nn1 587543409 KJUUHEFYRIDZBF-DENIHFKCSA-N 454.269 4.983 0 1 JJAF CCN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(Cl)c2)CC1 587546982 ROBQTIPUUZGPHK-ZEQKJWHPSA-N 464.949 4.890 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(C)n(C)n3)c(=O)c3ccccc23)c(O)c1 587663738 OJUFLRKFQLMSPN-UHFFFAOYSA-N 487.604 4.906 0 1 JJAF COC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587683053 TXPHKHBSHHHPIO-WYRIXSBYSA-N 471.164 4.692 0 1 JJAF COC(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793969 ONQOYTVWKPXSLB-PEBXRYMYSA-N 450.348 4.716 0 1 JJAF CCOC(=O)[C@H](CC)[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587807242 KIXYLWXBNSGGGY-XZRIDHLOSA-N 464.375 4.964 0 1 JJAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)n[nH]2)cc1OC 587863993 VISHVPQUVNSWNP-UHFFFAOYSA-N 472.423 4.673 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(Cl)c(Cl)c2)(c2ncco2)N1 962967477 NIIOXNAZJDLSBK-LIRRHRJNSA-N 459.663 4.804 0 1 JJAF CCOC(=O)CCCCC[C@]1(c2ccc(F)cc2F)NC[C@H]2CC(=O)N(C)c3cccc1c32 963039656 ZGLLAXPZWQQCJU-WGDIFIGCSA-N 456.533 4.775 0 1 JJAF CCOC(=O)c1ccccc1[C@]1(c2ccc(Cl)nc2)NCCc2cc3cccc(OC)c3nc21 963048024 QXSGAYPEBCRLRI-MHZLTWQESA-N 473.960 4.906 0 1 JJAF O=C(O)c1cccc2c1CCN[C@@]2(c1ccc(Cl)c(Cl)c1)c1c(F)cccc1C(=O)O 963124987 ROBABEIQMXAYPT-HSZRJFAPSA-N 460.288 4.967 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccccc1N1CCCC1)N(C(=O)c1ccccc1N)CC2 963153497 ACODNHMXESEVJQ-HHHXNRCGSA-N 457.574 4.674 0 1 JJAF O=C(COc1c(-c2ccccc2Cl)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O 1857568929 QCKIWMNSBLREPR-UHFFFAOYSA-N 461.857 4.801 0 1 JJAF C[C@H](CCCO)C[C@H](O)CC(=O)CCc1ccc(O)c(OCc2ccc3cc(O)ccc3c2)c1 2356373851 JHAPWRSBRCJAKN-BCHFMIIMSA-N 466.574 4.881 0 1 JJAF CC(C)=CCCC(C)=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCCC(=O)O)C3=O)C[C@H]1O 2356416769 FVODKJODGUIXTO-YIXXDRMTSA-N 471.594 4.740 0 1 JJAF CC[C@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356583745 FWYCPLNBQGHPTR-FBWYRVDPSA-N 462.715 4.937 0 1 JJAF CCOc1ccc(-n2cc(C(=O)Nc3ccc(Cl)cn3)c3cc(OC)c(OC)cc3c2=O)cc1 3660421 MTMLUFLNQGLOLQ-UHFFFAOYSA-N 479.920 4.707 0 3 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 772271 REOBTSXGVRWZNK-ZEYPLWLESA-N 499.995 4.566 0 1 JJAF C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 776087 SYEADENQGQYPIR-HRAATJIYSA-N 463.544 4.777 0 1 JJAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841061 DXNCOLBKKDUNFM-LUDSIQSGSA-N 462.681 4.546 0 1 JJAF biogenic CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)ccc1OC 4078355 OSWJDADSTQDARM-AHWVRZQESA-N 493.629 4.672 0 1 JJAF O=C(O)CNC(=O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1 13534771 QHOSDKDHULDMOD-UHFFFAOYSA-N 467.312 4.723 0 1 JJAF Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)c1 13739674 ALSNOSFKYCYLJH-JWQCQUIFSA-N 498.627 4.969 0 1 JJAF O[C@@H]1CCCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927576 GSPGDBDJPGSDCB-ZEQKJWHPSA-N 458.593 4.630 0 1 JJAF O=c1[nH]c2ccccc2n1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26379124 DYLJDEUIZSKBJX-HOFKKMOUSA-N 474.555 4.502 0 1 JJAF C/C1=C/C[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 26670594 XCNNWUDJILEBEH-ZCLNNQOXSA-N 498.664 4.966 0 1 JJAF COc1ccc2nccc(NC(=O)C3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 38911400 LASPDBMDWYKLQC-UHFFFAOYSA-N 476.602 4.575 0 1 JJAF CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F 43197985 HUDDQUVHBFKQLZ-UHFFFAOYSA-N 457.456 4.649 0 1 JJAF CC[C@@](C)(C(=O)Nc1ccc(Br)cc1)N(Cc1ccco1)C(=O)c1ccccn1 66167028 LANIOLKWADAENN-QFIPXVFZSA-N 456.340 4.887 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 72139825 YLIOEQDFZDYCQQ-JIMJEQGWSA-N 462.569 4.849 0 1 JJAF O=C(NCC1CCCCC1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F 82150996 FYDLGVMXFAXKNX-UHFFFAOYSA-N 462.525 4.934 0 1 JJAF Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C 87690221 SUYPLBXTJNBFTI-UHFFFAOYSA-N 471.432 4.859 0 1 JJAF Cc1nn(C)c(C)c1Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1 95581667 DCTHDJQDLMGJHU-UHFFFAOYSA-N 472.567 4.816 0 1 JJAF O=C1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]2CNC[C@@H]2N1C(c1ccccc1)c1ccccc1 95920838 YLCOBFHUORVRLI-NSOVKSMOSA-N 487.603 4.577 0 1 JJAF in-vitro COc1ccc(S(=O)(=O)Nc2cnc(OC3CCN(c4ccccc4)CC3)c(Cl)c2)cc1 96934777 BIGQOBACJLQIFP-UHFFFAOYSA-N 473.982 4.592 0 1 JJAF O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 98082275 DOPKOXGJOKICAH-UHFFFAOYSA-N 494.469 4.753 0 1 JJAF COc1ccc([C@@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C(C)C)C(=O)N2)c(OC)c1 100085995 BFWSPGRNJVUHOI-RMMNYYQESA-N 480.605 4.775 0 1 JJAF Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccc(Cl)cc3)C3(CCCC3)OC2=O)c(C)c1 103217609 UBFQMBBYCIGVMY-UHFFFAOYSA-N 454.906 4.995 0 1 JJAF OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 103233312 HWVJXOOGAGEUPI-UHFFFAOYSA-N 454.496 4.793 0 1 JJAF CCC(CC)Oc1ccc2nn(CC(=O)c3cc(OCC4CC4)cc(C(C)(C)C)c3)c(=N)n2n1 115495633 CEMBYTGLEHDREZ-UHFFFAOYSA-N 465.598 4.547 0 1 JJAF CCCC(CCC)[C@H]1[C@@H](C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 139268504 QKKGAZVBGRKGPO-DQEYMECFSA-N 474.557 4.834 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3cccc(OC)c3)[C@@H](C(=O)OCC)C(O)=C2[C@@H]1c1ccccn1 169311080 JZICRFZHZSUXKS-CTUHWIOQSA-N 490.556 4.644 0 1 JJAF Cc1ncc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)n1C 169710587 NHKXKXZWLGPYBV-OAQYLSRUSA-N 496.614 4.522 0 1 JJAF CN1C(=O)C2=C[C@H]3[C@@H]4[C@@H](c5c(c6ccccc6n(C)c5=O)OC4(C)C)[C@@]2(OC3(C)C)c2ccccc21 238747171 XLBDXPCQJKIUQL-STUAPGLFSA-N 482.580 4.646 0 1 JJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccc(F)cc4F)CC3)cc2)c1 299820449 BLOMIXLAXYJRCI-UHFFFAOYSA-N 468.544 4.926 0 1 JJAF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cnccc3[nH]2)ccc1Cl 586948402 IBVKEGFHIQAZJC-UHFFFAOYSA-N 493.770 4.850 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(F)cnc(Cl)c3[nH]2)C[C@H](C)O1 586969619 XYNHIYKLPWFGLC-RYUDHWBXSA-N 458.950 4.600 0 1 JJAF CC(=O)N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1ccc(Br)cc1 586983949 BCNRJRSADDYCRF-NRFANRHFSA-N 462.347 4.976 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587054639 ADRVDVQOSGLLIV-ONGXEEELSA-N 499.786 4.807 0 1 JJAF Cc1cc(-c2nc3c(Cl)ncc(Br)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126594 ZTQALZVOOBBTOJ-UHFFFAOYSA-N 469.670 4.611 0 1 JJAF O=C1C[C@](c2ccccc2)(c2[nH]cnc2C(=O)Nc2ccccn2)Oc2c1ccc1c2CCCC1 587525645 NIBZISDBMXCRGU-NDEPHWFRSA-N 464.525 4.845 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1CCCCN1C(=O)OCc1ccccc1 587583465 SBGCPRUUFGUOFJ-SEIBCYHCSA-N 459.498 4.914 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587598960 ZEKPGSVEYVODDZ-SVEHJYQDSA-N 486.568 4.866 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2(c3cccc(Br)c3)COC2)N1 587680484 OLWGGZTXBNKTEB-BBATYDOGSA-N 455.165 4.894 0 1 JJAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587712423 AMSZCIPUCDAVHM-YLVJLNSGSA-N 482.243 4.579 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587734465 NPMNUGLKJLVLJF-FATZIPQQSA-N 492.385 4.957 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ccnc2Cl)N1 587738111 KDPFFQLMCUSCFW-NXSYQRQQSA-N 481.534 4.865 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(I)cc2C(=O)O)N1 587738219 LNRGMVBVEQHIFH-ZKANADHPSA-N 490.110 4.515 0 1 JJAF COc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCCCN(C)C 587741634 OETNDTOHXWXCES-SPLOXXLWSA-N 451.380 4.551 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)n1 587763110 IBTJLEXBONARJO-YEJXKQKISA-N 458.331 4.647 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCC(N(C)C)CC2)(c2c[nH]c3ccccc23)N1 587769799 QNAZFCIDURJOBM-MRDQGFSESA-N 499.472 4.873 0 1 JJAF COC(=O)c1ccc(OC(C)C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587795636 RUVJHLTYWCPAFF-DMZKTXOQSA-N 450.348 4.960 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@@]2(CC(=O)O)c1ccccc1 587828610 PDGWEZYFAYLKDB-ZDEBZOIISA-N 494.360 4.975 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1 587839413 GXVXCULVQOHBDK-HJPURHCSSA-N 495.458 4.951 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)N1 587843645 TZAUVZRNVXXBSP-QNVCFWRWSA-N 472.395 4.806 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(Br)c3c2OCCO3)N1 587853378 QNOAGKSDPLTKBP-JMCQJSRRSA-N 463.166 4.807 0 1 JJAF Cc1nc(N[C@H](C)c2cccc(OCS(C)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1 653754922 RHXRRCRLSCRMTK-CQSZACIVSA-N 454.577 4.616 0 1 JJAF COc1cc(-c2nc3sc(C4CC4)nn3c2-c2ccc3c(c2)OCO3)cc(OC)c1OC 653776567 OPACNHXCRXGKJJ-UHFFFAOYSA-N 451.504 4.757 0 1 JJAF O=C(Nc1ccccc1)Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)c1 653823176 SNPBLPNWEJDEAM-UHFFFAOYSA-N 487.560 4.795 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2C(C(F)(F)Cl)(C(F)(F)Cl)N1 962920293 DRHRYYUUPIBHIT-AWEZNQCLSA-N 454.203 4.642 0 1 JJAF COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4cc[nH]c5nccc4-5)c(F)c3)c(C)cc2=O)cc1 1772615560 LQJSJOSKOKHKKF-UHFFFAOYSA-N 485.475 4.561 0 1 JJAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1cccc2cccnc12 1772621997 GLLMVENJVNJAJP-QGZVFWFLSA-N 468.586 4.514 0 1 JJAF Cc1nc2cc(C)c(C3CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857550298 WMTIFCHKSAIFQN-CQSZACIVSA-N 492.567 4.735 0 1 JJAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 1857754506 IFHXFLAYNLZYER-QHCPKHFHSA-N 475.932 4.921 0 1 JJAF COc1cc([C@@H]2Oc3cc(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc(OC)c1O 2356397084 GBRWZUMUFWROIE-SVBPBHIXSA-N 484.545 4.733 0 1 JJAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1 36384289 UQUZZABYZIPTOD-AZGAKELHSA-N 452.554 4.880 0 3 JJAF CN(C(=O)CN1CCN(c2cc(-c3ccc(OCc4ccccc4)cc3)ncn2)CC1)c1ccccc1 61905170 CHOGOJRXTXPNGY-UHFFFAOYSA-N 493.611 4.508 0 3 JJAF COc1cccc(CN2CCN3C=C(C(=O)Nc4ccc(Oc5ccccc5)cc4)OC3=NC2=O)c1 205221422 LNTVKYUMDDUSOU-UHFFFAOYSA-N 484.512 4.591 0 3 JJAF O=C(Nc1ccccc1)Nn1c(-c2cccs2)nc2ccc(I)cc2c1=O 1663579 RVBDCVSVRPTYRD-UHFFFAOYSA-N 488.310 4.505 0 1 JJAF COCCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1OC 2478265 AIBXHCZSRPXWCB-UHFFFAOYSA-N 463.303 4.685 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCN1CCCC1=O 4214897 LQVCWAREJSTNGT-FCHUYYIVSA-N 451.970 4.622 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4310289 JSNOHPXTYDLZRN-SHJAMOMRSA-N 451.325 4.644 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@H](SCCNC(=S)NCc1ccccc1)c1ccccc1CO2 13727033 BRTBMCTUQJSFKN-QHCPKHFHSA-N 464.612 4.764 0 1 JJAF COc1ccc(C2=N[C@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cn1 35985592 ZKNOJWWMOBXREH-HSZRJFAPSA-N 490.926 4.763 0 1 JJAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C 72104682 DGDZAQYQPGLDNH-UHFFFAOYSA-N 473.665 4.863 0 1 JJAF COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@@H](N)C2)C1 72116513 MTWMQVRCFUVEQV-XTGAJNFRSA-N 480.649 4.849 0 1 JJAF O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(CCc2ccc(O)cc2)o1 72142845 FVIFNRCNIPENOZ-QHCPKHFHSA-N 471.513 4.563 0 1 JJAF CC(C)CCNc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2 82209604 QULWZHBWOVKOEF-XMMPIXPASA-N 454.574 4.684 0 1 JJAF Cn1cccc1[C@@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21 96308844 XDOMCHMIZLQRBD-RBTNQOKQSA-N 477.568 4.601 0 1 JJAF CCN1C(=O)[C@@]2(C[C@@H](O)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929193 FMACDHGVZRFNDC-RDGATRHJSA-N 482.458 4.817 0 1 JJAF C[C@@H]1Cc2c(C(N)=O)nn(-c3ccc(F)cc3)c2-c2cc(NC(=O)c3ccncc3Cl)ccc21 149742039 DVTCFQASNUWDRL-CYBMUJFWSA-N 475.911 4.738 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169290976 ZSXCQUHBSATCCZ-UWPYJHSNSA-N 483.608 4.695 0 1 JJAF COCc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695252 ZHWSHUUPRSHJJO-YADHBBJMSA-N 462.571 4.845 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@]34CC[C@]2(O)[C@@]3(C)CC[C@@H]2[C@@H]4CC=C3C=CCC(=O)[C@@]32C)C1 257466110 KOYNICXFSFFIPU-XODUEAIXSA-N 452.591 4.589 0 1 JJAF endogenous,in-man COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C[C@@H]([C@@](C)(O)CCC=C(C)C)O4)O2)ccc1O 473131346 OYOSUYSYAMBCFW-CZZAQMAHSA-N 454.519 4.614 0 1 JJAF O=C(O)/C=C/c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586880848 TVZYPGUCLOHVPL-FMIVXFBMSA-N 453.907 4.782 0 1 JJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586939262 SLMROKBXICIWIE-OAHLLOKOSA-N 482.862 4.941 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(F)(F)F)ncc3[nH]2)C[C@@H](C)O1 586969663 YWIJVSXGXKUARX-CHWSQXEVSA-N 474.512 4.826 0 1 JJAF CCn1cc(Br)c(Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)n1 587001453 QKRIJDCGHIQAIY-UHFFFAOYSA-N 456.182 4.930 0 1 JJAF CCCCCOc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1Br 587128338 LFEFZDRMRRDTEX-UHFFFAOYSA-N 451.275 4.937 0 1 JJAF Fc1cc(Br)ccc1-c1nc2c(I)cnc(Cl)c2[nH]1 587142639 ITTRWQJJKSYNMH-UHFFFAOYSA-N 452.452 4.785 0 1 JJAF O=C(/C=C\c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)Nc1ccccc1 587243536 FULAOYOERWCFIS-SEYXRHQNSA-N 452.923 4.669 0 1 JJAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1I 587568711 ITFGBWDBLRYDQK-DENIHFKCSA-N 488.277 4.882 0 1 JJAF COCOc1ccccc1[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585766 FYCUIEWNZNFLFJ-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF O=C(O)COc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587591317 CGPPPEVPUUWHMP-LEAFIULHSA-N 468.461 4.761 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc(Br)cnc2Br)N1 587677950 BGMYDBLRMUYWNM-NZFNHWASSA-N 494.000 4.701 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587771148 VTHVECPLBYCTHV-APJQNUAFSA-N 489.429 4.793 0 1 JJAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587787833 XFVUKRUBJVPZAD-MSOLQXFVSA-N 481.961 4.961 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(C)cnc(Cl)c2[nH]1 587788135 QEWKVKHUCDHNDO-UHFFFAOYSA-N 469.881 4.894 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)N1 587838931 DZRTXIWOJWMLND-XMHCIUCPSA-N 493.398 4.722 0 1 JJAF Ic1cc([C@H]2NCCc3cc(-c4ccccc4)ccc32)c2c(n1)CCCO2 962671156 SHFSDZRBNXTPLL-QFIPXVFZSA-N 468.338 4.913 0 1 JJAF CSc1ccc([C@@]2(CCCCC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962702526 AOYBXFHQUDTGAN-SIKLNZKXSA-N 451.510 4.943 0 1 JJAF Cc1ccccc1-c1nc2ccccn2c1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969205 PWWLUBFUTMAHFC-HTAPYJJXSA-N 453.876 4.930 0 1 JJAF Cc1cccc2c1[C@@H](c1cccn1-c1nccs1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963857124 YKAQVGUBXUFUJS-DYESRHJHSA-N 453.564 4.968 0 1 JJAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1 1772592255 LIOGFUGTDWLVAP-UHFFFAOYSA-N 482.943 4.815 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(S[C@@H](C)CC)c2)[C@H]1NC(C)=O 1857766336 CRBSVOUKXNGKOV-LAWCQYHFSA-N 462.656 4.529 0 1 JJAF Cc1ccc2nc3n(c2c1)[C@H](CN(Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1)COC3 2356602788 LRKJKKSGRVSHSV-HSZRJFAPSA-N 485.540 4.515 0 1 JJAF COc1ccc([C@@H](C(=O)NCc2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95568008 UWMATSIQDXATIR-SANMLTNESA-N 465.509 4.571 0 3 JJAF COc1cc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1 3815928 ZDGYXCYBIRHUNK-UHFFFAOYSA-N 458.514 4.763 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCN1CCCC1 4152269 GLBNYCZOWFMOQO-VWNXMTODSA-N 473.976 4.572 0 1 JJAF COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(C)cccc3c1=O)CC2 13438313 IUZQYEOWHCJSBY-UHFFFAOYSA-N 498.627 4.513 0 1 JJAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2OC[C@@H]2CCCC[C@H]21 13820113 OCQBYJPFXKAKRC-FFCVWOAGSA-N 465.613 4.784 0 1 JJAF CC(C)c1nc2cc(-c3ccco3)nn2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13889371 WANIYIQHARHLSC-BGGMYYEUSA-N 479.508 4.519 0 1 JJAF COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1 28339538 IUORCUOWVWRBDQ-VWLOTQADSA-N 452.503 4.978 0 1 JJAF CCCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28757809 TXYYSFJZMAWIEZ-UHFFFAOYSA-N 493.571 4.593 0 1 JJAF O=C(CN1CCC(O)CC1)O[C@@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 40403671 HGRFZFDCIBEZJL-KVSLOUQESA-N 488.672 4.571 0 1 JJAF Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)COCC(F)(F)F)c2ccccc2)CC1 40404698 DASFLNPMYWESNX-AVRDEDQJSA-N 495.590 4.562 0 1 JJAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C[C@H]2CCCCO2)CC1 40874020 CXKGTZSQYOOQTD-GOSISDBHSA-N 491.481 4.504 0 1 JJAF Cc1nnc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c12 49035458 FRPXMVDEJZMNHQ-UHFFFAOYSA-N 454.868 4.691 0 1 JJAF O=C(c1cccs1)c1nc(NCc2cccnc2)nc2cc(NCc3cccnc3)sc12 59182389 BXEPZMXZIXWQED-UHFFFAOYSA-N 458.572 4.998 0 1 JJAF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(OC)cc3)CC2)n1 73296584 BXOIQZOTLHPGQP-UHFFFAOYSA-N 461.614 4.667 0 1 JJAF CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3nccs3)cc2F)CC1 88385399 NWTGCVSFINLOGB-UHFFFAOYSA-N 483.569 4.822 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cccc(N)c2)C1 114100705 CPYUCLABKOATKN-OAQYLSRUSA-N 472.029 4.590 0 1 JJAF Cc1cc(C(=O)Nc2nnc(-c3cc(C(C)C)c(O)cc3O)n2-c2ccc3c(ccn3C)c2)no1 115808747 JUUHKWUKGLKMCZ-UHFFFAOYSA-N 472.505 4.509 0 1 JJAF Cc1ccc(Cl)cc1N1C(=O)c2ccccc2[C@@]1(O)c1ccc2nc(Nc3ncccn3)[nH]c2c1 116258009 SVFALRKCDRLQHJ-SANMLTNESA-N 482.931 4.912 0 1 JJAF CC(C)(O)[C@@H]1[C@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]42C)[C@H]13 119316610 TUGGKIJIUJBTCO-AZXNQOIZSA-N 488.709 4.706 0 1 JJAF in-man CC(=O)O[C@@H]1/C=C\[C@](C)(O)C[C@@H](C)C/C=C\[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 169293001 LYHWACCLUSDGME-NOYYAAPNSA-N 477.645 4.767 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C 169301741 MUUQATOBEVXSBH-BMGDSYPSSA-N 482.573 4.561 0 1 JJAF CC(C)N1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC(F)F)CC1 201262332 ACANUDRDOXFSRF-ZSPKOWADSA-N 478.543 4.710 0 1 JJAF Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1 221954907 JLBGFOGAYWWIBO-UHFFFAOYSA-N 488.636 4.790 0 1 JJAF Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](COCc3ccccc3)NC4=O)c2nc1NC1(C)CC1 222371161 FBUGFYYXGPZIKL-JOCHJYFZSA-N 453.546 4.899 0 1 JJAF C/C=C(\C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 238761525 NUXKLJINNAOFAH-DRWGDWISSA-N 456.579 4.949 0 1 JJAF CCCCCCO[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 299824965 FEOCHUCROFNDHT-DLTDCEFJSA-N 484.545 4.711 0 1 JJAF COc1cc(C(=O)N2N=C(c3cccc(C)c3)C[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 299851860 KTNOXFWJBJKQHH-OAQYLSRUSA-N 474.513 4.741 0 1 JJAF Cc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1Cc1ccccc1 299864749 MSOGCVMRLMLMJS-HSZRJFAPSA-N 466.994 4.551 0 1 JJAF c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5o4)nc3)oc2cc1C1=NCCCN1 473091776 RIKXZFUMRKXBNH-UHFFFAOYSA-N 476.540 4.783 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586912043 OXPUJDHJCYITNE-UHFFFAOYSA-N 453.907 4.656 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)c(F)cc2[nH]1 586934848 BIZXGHYNJQFCHV-INIZCTEOSA-N 460.756 4.794 0 1 JJAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1 586952428 FXQDXKWUANEJII-NRFANRHFSA-N 486.638 4.713 0 1 JJAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(N)=O)cc3[nH]2)cc1 586958433 CLSPBVZKDFKVFR-FQEVSTJZSA-N 484.622 4.948 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1 587154992 HXLKEMCBNAZDNF-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF CSc1sc(-c2nc3ccc(F)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587183011 QGBWGUOQUBDNCJ-UHFFFAOYSA-N 496.392 4.939 0 1 JJAF FC(F)(F)Oc1cc2nc(-c3cncc(I)c3)[nH]c2cc1Br 587184088 DCPGUPHDNHZGQG-UHFFFAOYSA-N 484.013 4.891 0 1 JJAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(OC(F)(F)F)cc(Br)c3[nH]1)C2 587247251 NRGDKFFTPBHXMC-GOSISDBHSA-N 456.262 4.576 0 1 JJAF COC(=O)c1cc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c[nH]1 587349052 SYUIBMBZIIIZDM-RPLLCQBOSA-N 457.457 4.949 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587588060 RORKAHOGBJASLK-SQJMNOBHSA-N 473.437 4.669 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2I)N1 587740573 YOUFIFQCNANPDK-BMLIUANNSA-N 460.128 4.991 0 1 JJAF COc1ccc(C(=O)CC[C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587811186 VTBKJSRLIMCDQO-QKFKETGDSA-N 478.358 4.854 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCN(c4ccccc4)CC3)s2)N1 587851598 CJPZFWMFLWXTAS-QRQCRPRQSA-N 487.442 4.995 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccncc2)(c2c(N)sc3c2CCC3)N1 587854881 DQIKDWMVULLYGA-YTEVENLXSA-N 458.400 4.942 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](c3ccc(Cl)nc3)(c3c(F)c(F)c(F)c(F)c3F)c3cccc1c32 963029219 NAKZMPZHAITEKV-SDWAUSNYSA-N 479.836 4.776 0 1 JJAF Cn1cnc2cccc([C@@H]3c4[nH]c5ccccc5c4C[C@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963029237 UJOJSTYDLGTHBD-RCZVLFRGSA-N 484.943 4.949 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(c1cnn(-c3ccc(F)cc3)c1)N(C(=O)c1ccccc1N)CC2 963134297 AGRNGMLGTCOLKB-MUUNZHRXSA-N 486.547 4.573 0 1 JJAF Oc1ccc2c(c1)[C@](c1ccc(Br)c(F)c1)(c1ccccc1CN1CCC1)NCC2 963330044 VGZAYQVHICHPAD-VWLOTQADSA-N 467.382 4.937 0 1 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4.559 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(Cc2ccccc2)nn1C 1772575799 ZUZDCZMPAFAPSB-UHFFFAOYSA-N 480.678 4.785 0 1 JJAF Cc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c(C)c1 1857612719 AIFLWVURJLOETO-UHFFFAOYSA-N 466.497 4.822 0 1 JJAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@H](COc5ccccc5)O[C@H]4CC[C@@]23C)CC1 2356313635 PALHUORHABTHRJ-QXLKNHOSSA-N 485.665 4.649 0 1 JJAF C[C@H](C=C1C(=O)N(C)[C@@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356619218 XJCMCNILUZGERI-MRTMQBJTSA-N 459.028 4.572 0 1 JJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1=O 2356729265 RKPIZVKHHGLWAO-UGASSSMESA-N 465.590 4.874 0 1 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)cc(OC)c1 767480 WTPOEPHWYCBDBM-NOZRDPDXSA-N 482.939 4.947 0 1 JJAF O=C(O)c1cccc(N2C(=O)C(O)=C(c3ccccc3)[C@H]2C(=O)c2ccc(Br)cc2)c1 1020665 UXAJPSPAOUAZHA-FQEVSTJZSA-N 478.298 4.715 0 1 JJAF COc1ccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1 13441831 BGGHCNADTLCLJS-VSFNCYNZSA-N 484.637 4.713 0 1 JJAF CCCCc1nc2cccc(CC(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13828101 IBWIQETZJNZLNV-UHFFFAOYSA-N 466.545 4.901 0 1 JJAF CC(=O)Nc1ccc(OC[C@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 26283291 WNEIZOXOSDHMKM-VGOFRKELSA-N 495.542 4.581 0 1 JJAF CCC(=O)O[C@]1(C(=O)SCCl)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 27195032 FFVBORODRIRJKD-ZKYJQMPBSA-N 481.054 4.659 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1 29048196 QBZHGWVJIIGZNU-UHFFFAOYSA-N 468.601 4.793 0 1 JJAF CC(=O)OC/C=C(\C)CC/C=C(\C)[C@H](C/C=C(\CC/C=C(\C)COC(C)=O)C(=O)O)OC(C)=O 36375152 SDCHYBFGBPNKAW-HTIWAMPBSA-N 478.582 4.845 0 1 JJAF CC1(C)C=Cc2c(cc(O[C@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@@H]3O)c3ccc(=O)oc23)O1 39166885 SVNBKSLEKBMPRA-IZZNHLLZSA-N 488.492 4.736 0 1 JJAF endogenous,in-man CC(=O)CN1[C@H]2CC[C@@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 45287241 MSOLGELMDCJXDT-SEJPIABJSA-N 477.572 4.634 0 1 JJAF COc1cc(C)c(CCNCCCCCCNCCc2cc(OC)c(OC)cc2C)cc1OC 45324094 VZKZDTYBZAZAAC-UHFFFAOYSA-N 472.670 4.863 0 1 JJAF CN(C)C(=O)Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21 45496689 BNIPJOZBAQYAIO-UHFFFAOYSA-N 456.337 4.709 0 1 JJAF O=C(O)CC/C=C/CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1 59596527 IOFUFYLETVNNRF-WIRZYESNSA-N 477.601 4.730 0 1 JJAF in-vitro COc1ccc(CCNc2nc(NCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)cc1 82126458 NWZNFGXGEHSQAP-UHFFFAOYSA-N 474.561 4.931 0 1 JJAF COc1ccc(CCNc2nc(NCCc3ccc(O)cc3)nc3cc(OC)c(OC)cc23)cc1 82131409 ZPAYVBWYIUAPQN-UHFFFAOYSA-N 474.561 4.670 0 1 JJAF COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 82180573 ZJJVAUZQZSYQMG-VWLOTQADSA-N 494.632 4.859 0 1 JJAF CN1CCC[C@H]1CCn1c(CCc2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180907 AGCHHMHUXVXZIG-QHCPKHFHSA-N 472.612 4.890 0 1 JJAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H](c1ccccc1)CN2 82208865 BDCBFJFHSPYSBU-AREMUKBSSA-N 492.554 4.978 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccc(F)cc1 82216410 BCJRKWLHSZAGAT-UHFFFAOYSA-N 460.509 4.777 0 1 JJAF COc1ccc(-c2cccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc23)cc1 84652259 IWQNNCHHTLQNOQ-UHFFFAOYSA-N 466.545 4.936 0 1 JJAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95877279 DTWGTGRILLYOKN-ACXDTAFXSA-N 494.682 4.532 0 1 JJAF CCCS(=O)(=O)Cc1cc(Cl)cc(-c2nc(C(C)(C)C)[nH]c2-c2ccnc(N)n2)c1F 96174572 VQJUAVCIFRDPJM-UHFFFAOYSA-N 465.982 4.531 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(C)cc(C(F)(F)F)c3)cc2[nH]1 136584491 WXTPLKAEJCWOCO-XMMPIXPASA-N 496.445 4.922 0 1 JJAF CCOC(=O)COc1cccc2ccc(Cc3cnc(CC)c4cc(OC)c(OC)cc34)nc12 145154509 VDDLXTAAFJNDRV-UHFFFAOYSA-N 460.530 4.895 0 1 JJAF NC(=O)c1cccc2c(N[C@@H](CCN3CCCCC3)c3cccc(Nc4ccccn4)c3)ncnc12 166999471 SFNAMCXZMSYPAU-DEOSSOPVSA-N 481.604 4.897 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696129 ISUPSOOWBJINCB-DQEYMECFSA-N 492.597 4.724 0 1 JJAF O=C(O)c1cc(CC2=C[C@H](C(=O)O)C(=O)[C@@H](Cc3ccccc3)C2)cc(Cc2ccccc2)c1O 169719945 WOCZGLNEQJSYPC-ZCYQVOJMSA-N 470.521 4.683 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)[C@H]1C[C@@H]1c1ccccc1 217955662 ITHIBWRUHZTHJU-JLHGSKIFSA-N 468.962 4.538 0 1 JJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccc(C)cc1 254048458 YEGPIPRVWIPYPG-CCDWMCETSA-N 450.558 4.849 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 299883429 RIXNMJDJGXMBAU-CRKGMPTJSA-N 492.660 4.848 0 1 JJAF CCOc1cc(/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc(Br)c1OC 586978328 OJUYUTOQEAGVJE-ALCCZGGFSA-N 472.383 4.735 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(Cl)c(Cl)cnc4[nH]3)ccc2s1 587034285 GXBGKGZQNAEVHC-UHFFFAOYSA-N 479.345 4.811 0 1 JJAF COC(=O)c1ccnc2[nH]c([C@@]3(Cc4ccc(Cl)cc4)CCCN3C(=O)OC(C)(C)C)nc12 587073028 DAHFYPCPYICWRI-DEOSSOPVSA-N 470.957 4.867 0 1 JJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(Br)c(F)c2[nH]1)c1ccc(F)cc1 587170957 VUYJKJURJMMHSW-SFHVURJKSA-N 478.318 4.672 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547466 SXKMLBUNGPBTSS-YKSBVNFPSA-N 487.291 4.688 0 1 JJAF O=C(Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21)NCc1ccco1 587577410 NIOSZUFIOPMSFI-UHSQPCAPSA-N 494.503 4.959 0 1 JJAF C[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc2N1 587655999 SDEBPMGBXBEDST-BBATYDOGSA-N 489.404 4.534 0 1 JJAF COc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1Br 587657510 WSUSGVNYHWLEON-UHFFFAOYSA-N 453.267 4.662 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3nc4ccccc4s3)c(=O)c3ccccc23)c(O)c1 587671181 TVJHJMPQYOBKTA-UHFFFAOYSA-N 470.554 4.914 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(Br)cc2)N1 587686147 ZQEZVONWZORYFK-WLRWDXFRSA-N 471.164 4.993 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587799447 ZIERWMFXXHXXPT-ASSNKEHSSA-N 467.342 4.936 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(C4CC4)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[nH]1 587802596 NQWLLASFJWTFAX-RKFFSXRUSA-N 473.346 4.831 0 1 JJAF COc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587806215 IYLFCKQUJCFBFV-UAYQAUMTSA-N 462.359 4.876 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C(=O)NCc1ccc(Cl)cc1 587855122 JAPGQSPBWUCHQV-UHFFFAOYSA-N 452.725 4.866 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(C)c(C(F)(F)F)c1Br 587861095 MWMDOXMAODBVSO-UHFFFAOYSA-N 497.193 4.781 0 1 JJAF Cc1sc(-c2ccc(O)cc2)nc1[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962702354 LKGHJAUAFMZTHC-DYESRHJHSA-N 466.456 4.844 0 1 JJAF O=S(=O)(c1ccc(F)cc1)c1ncccc1[C@@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962714905 UDJNHXPDWDDUQH-HXOBKFHXSA-N 472.582 4.646 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(F)c(F)c2)(c2ccccc2CN2CCCC2)N1 962903371 MIUZAGQFYQTCMH-IGKIAQTJSA-N 466.503 4.591 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@]21CC2(CCCCC2)Oc2cc(OCC(=O)O)ccc21 963268930 BGOMRQHRMODBBL-VWLOTQADSA-N 457.954 4.687 0 1 JJAF Cc1cc2c(cc1O)[C@@](c1ccc(CN3CCCCC3)cc1)(c1ccccc1C)N[C@H](C(=O)O)C2 963488914 GYIIGMWTOBPVRG-BHBYDHKZSA-N 470.613 4.886 0 1 JJAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc(Cl)c1OCc1ccccc1 963511821 VEOIDNIHSTVRPY-NZQKXSOJSA-N 453.922 4.630 0 1 JJAF CN1CCC[C@H](COc2cc(-c3nc4ccccc4s3)cc3c2OCCN(C(=O)C2CC2)C3)C1 1772569951 WZPAYOLUIRGKLW-SFHVURJKSA-N 477.630 4.815 0 1 JJAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2F)no1 1857566144 ZMTAVWWTEKMMGT-OIYNJGKWSA-N 484.565 4.765 0 1 JJAF C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O)[C@@H]1C[C@H]1C 2356500277 UAWXUTQLQAYKSX-JLOKSLSXSA-N 460.699 4.979 0 1 JJAF O=C(Nc1cccc2c1CCCC2)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61927012 VZPYZNMVWGPJCI-HXUWFJFHSA-N 471.604 4.783 0 3 JJAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4041923 QXEOBJUGNHBFTJ-AHKZPQOWSA-N 457.574 4.664 0 1 JJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4076063 NFVXMRLVGQVUFA-LILQGFIGSA-N 453.341 4.748 0 1 JJAF CCOc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793917 DTPOCPDLEAKJNJ-SXOMAYOGSA-N 467.569 4.804 0 1 JJAF CCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1 13472354 BEIXNFXNDHJWAK-UHFFFAOYSA-N 470.415 4.807 0 1 JJAF CC[C@@H](C)n1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S 13533043 YYJBBMRMJUFDGE-CYBMUJFWSA-N 480.015 4.553 0 1 JJAF CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1 13672039 FKTKRJGYATWTBW-UHFFFAOYSA-N 462.901 4.998 0 1 JJAF CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C 13756942 DCCYHSDAKRVVQV-NRFANRHFSA-N 475.633 4.912 0 1 JJAF CCSc1nnc(Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13825597 XAZOKVYOPNFGTM-UHFFFAOYSA-N 472.570 4.980 0 1 JJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](P(=O)(O)O)[P@](=O)(O)CP(=O)(O)O 26497930 HXJDZXIXQILRMM-BCYUYYMPSA-N 458.365 4.705 0 1 JJAF CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1 28959091 TUGJJKKQXXMMGU-UHFFFAOYSA-N 477.771 4.959 0 1 JJAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(C)cc4)o3)C[C@H]2C(C)C)CC1 30883177 DPALMNBCXDXMRW-GSDHBNRESA-N 466.670 4.706 0 1 JJAF biogenic NCCCCN(Cc1nccc2c3ccccc3n(CCCN)c12)[C@@H]1CCCc2cccnc21 43208540 ANWJCECNNDZVCW-AREMUKBSSA-N 456.638 4.552 0 1 JJAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 73165760 UQXQQHVXXBKJCQ-VWLOTQADSA-N 479.020 4.717 0 1 JJAF COc1cccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)c1 73219039 YQARLRRLDIDCCK-UHFFFAOYSA-N 468.575 4.539 0 1 JJAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130723 ZLFHVPFMJSPKIP-QHCPKHFHSA-N 476.552 4.611 0 1 JJAF O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 84632068 YFPOEFGJMGESDL-XMMPIXPASA-N 450.579 4.643 0 1 JJAF CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 84712135 HAGYQNQHKVOWBW-UHFFFAOYSA-N 471.586 4.872 0 1 JJAF COc1ccc(CN2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccc(OC)cc4)cc2)[C@@H]3CO)cc1 95661914 SFBBLWUAYICHMV-NGDRWEMDSA-N 472.629 4.796 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccc(F)cc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95693167 KMKGAVOVEHQLPH-BVFVYWQFSA-N 499.627 4.571 0 1 JJAF O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 96905426 QKOOZYZSRUTERM-UHFFFAOYSA-N 459.532 4.908 0 1 JJAF O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(COc3cccc4ccccc34)nn2)cc1 96933871 JWDAIZNHIQKFOL-UHFFFAOYSA-N 484.581 4.521 0 1 JJAF CC(C)(C)c1ccc(OCCN2CCNCC2)c([C@@]2(c3ccccc3)C(=O)Nc3ccccc32)c1 96937526 FCLSKIICSHHJIE-PMERELPUSA-N 469.629 4.555 0 1 JJAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@@]23C)O[C@@]12CC[C@@H](C)CO2 100774381 OTCSBULKTTUVHL-HDIUFOTLSA-N 460.611 4.649 0 1 JJAF endogenous,in-man C[C@H]1COc2c(NC(=O)[C@H]3CC[C@H](COc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 103029314 ZHPPNGQRRSCWHO-YESZJQIVSA-N 494.519 4.616 0 1 JJAF COC(=O)c1cc(Cl)nc(Oc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)c1 103263451 NHYIMVKZDSVESN-UHFFFAOYSA-N 479.341 4.719 0 1 JJAF COc1cc(/C=C2\SC(=O)N([C@@H](C(=O)C3CC3)c3ccccc3F)C2=O)cc(OC)c1OC 103264248 HMUYGHXDDFLVLV-NURJGKTBSA-N 471.506 4.608 0 1 JJAF CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl 118588850 QYOMVWDDNUAMAO-UHFFFAOYSA-N 461.324 4.898 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695202 DOEJAYHNWNEGSW-FGZHOGPDSA-N 492.597 4.724 0 1 JJAF C/C(=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)[C@@H](C)C(C)C 255281970 XWBSJQAHXPZQLU-AGGSODANSA-N 462.715 4.937 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3F)c(Cl)cn2)CC1 261191801 ZLSKXNHQZWAJJL-WGSAOQKQSA-N 492.039 4.734 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)nc(Cl)cc4[nH]3)cc2)cc1 586943921 JLXBFAFEUBCICR-UHFFFAOYSA-N 475.357 4.613 0 1 JJAF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340908 IIXPXRWUVRSSQW-XNMGPUDCSA-N 463.505 4.795 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCCC1OCCO1)([C@H]1CCCN1C(=O)OC(C)(C)C)O2 587400878 RKUMFCMWBRQQSO-RLWLMLJZSA-N 474.598 4.614 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587501638 JIQJVJZALUMGHS-XMMPIXPASA-N 471.347 4.711 0 1 JJAF COc1cccc(OCCn2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587574139 ASUTUYZJQKLUQO-SHQCIBLASA-N 457.482 4.984 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC[C@]21CCN(C(=O)OCc2ccccc2)C1 587591671 GCPHGIFENJNLOQ-MLKSZZLFSA-N 471.509 4.915 0 1 JJAF CC(C)CCn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2ccccc2c1=O 587660985 KDODYRMXJKBKBQ-UHFFFAOYSA-N 482.515 4.647 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(Br)c(Cl)cc12 587683066 UIZVONSRSYKUFF-BWKAKNAASA-N 474.555 4.734 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)NCc3ccco3)cc2)N1 587753948 IKCRTRWFJWJRDE-FATZIPQQSA-N 473.342 4.500 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587801727 NGIGQCQCJUUSJM-FPTDNZKUSA-N 450.348 4.938 0 1 JJAF COc1ccc(C(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 653807412 AOIWVIODQBYDES-UHFFFAOYSA-N 451.542 4.707 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](Cc1ccccc1)(C(F)F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618725 FGAPZCYPFNVGNR-CPJSRVTESA-N 459.489 4.839 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2cccc(CN3CCCCC3)c2)(C2CC2)N1 962628962 HXEGWZRVUMUXOD-SQJMNOBHSA-N 474.523 4.824 0 1 JJAF COC(=O)[C@H]1CC[C@]2(c3ccccc31)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963442465 CYFMPAVRZGOIGN-YJHYVVDTSA-N 494.547 4.614 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(Cn1nnc(-c2ccccc2F)n1)c1ccc(Cl)cc1 963613228 URPLSFAZNMUWSS-YHAMSUFESA-N 493.970 4.628 0 1 JJAF C[C@H]1Oc2c(cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3c2C=CC(C)(C)O3)C(=O)[C@@H]1C 1772640310 OIORWJGKXHLTBP-CHWSQXEVSA-N 462.531 4.636 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCc1ccccn1)CC3 1772655290 RGDYRMYIIUBABB-OAQYLSRUSA-N 452.583 4.702 0 1 JJAF COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)[C@@H](C(=O)O)C2 1857638974 PJUSNDZWLQNRCF-LJQANCHMSA-N 479.451 4.567 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(C)=O)[C@H](C)[C@H](C)C2 13572662 QUGMSTJBNZWXQS-ZNLKAECVSA-N 458.507 4.549 0 3 JJAF CCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386533 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JJAF O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCC1 95784277 IUJJETMIAXNUGX-NZQKXSOJSA-N 461.480 4.751 0 1 JJAF CCC(=O)N1CC2(CCN(Cc3ccccc3Cl)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95796723 OHNLIOCTEKXPSN-HSZRJFAPSA-N 482.024 4.649 0 1 JJAF CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1 96273146 FLIJBHQHRINPMX-HXUWFJFHSA-N 457.582 4.798 0 1 JJAF COC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)cc2)cc1Cl 166554854 LINWFJUXYCCSJA-HSZRJFAPSA-N 466.921 4.832 0 1 JJAF CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCC(C)=O)O2 238768352 MWCXCMJYRLNDGU-UHFFFAOYSA-N 470.474 4.709 0 1 JJAF COc1cccc([C@@H]2[C@@H](C)C[C@H]3CC(=O)N[C@@H](c4cccc(OC)c4)[C@H](C)CC=CC(=O)N32)c1 254017970 PQYBFEBEHIYHIZ-SYXFIXOCSA-N 462.590 4.826 0 1 JJAF C[C@H]1CC[C@@H](Oc2ccnc3ccc(Br)cc23)CN1C(=O)c1ccccc1-n1nccn1 299870904 XCQFWIUDUARPKZ-FUHWJXTLSA-N 492.377 4.650 0 1 JJAF CCCS(=O)(=O)N1CCC(c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)CC1 586953256 SBAMKRZBYJRIAN-UHFFFAOYSA-N 472.449 4.670 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)C[C@H]2CCCC[C@H]21 586959441 KSPZAHYBJWSWBM-WQVCFCJDSA-N 451.379 4.959 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)C[C@H]2CCCC[C@@H]21 586961507 RSNQVOUGVCZEBA-BVGQSLNGSA-N 450.486 4.671 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc2c1 587001000 DKDBHRDYZWLHFD-AWEZNQCLSA-N 492.171 4.598 0 1 JJAF COc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1C[S@](=O)CC(=O)O 587100913 BAODGSJXIRJWKF-UMSFTDKQSA-N 471.534 4.764 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587169689 HSQSDCURAITDPO-GOSISDBHSA-N 496.308 4.811 0 1 JJAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OCCC(=O)O 587349799 QOVCVERYSAKEBE-AOYPEHQESA-N 466.461 4.668 0 1 JJAF O=C(O)Cn1cc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587576986 LJWDPPJQHXTLJU-RPLLCQBOSA-N 455.466 4.699 0 1 JJAF CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587593513 JZGNZGDHYLROAX-NAKRPHOHSA-N 475.541 4.500 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nn(C)c3ccc(Br)cc23)N1 587680916 ILSMIWGJNGVFRW-XLFHBGCDSA-N 453.153 4.861 0 1 JJAF CCn1ncc(C(=O)C[C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587700361 ATSFAFHCLGXCOF-YPMLDQLKSA-N 462.285 4.678 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587794747 PUUHWOAHFLGZBI-DMZKTXOQSA-N 452.364 4.808 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1cccc(CN3CCC4(CC3)OCCO4)c1)(C1CC1)N(C)[C@@H](C)C2 962618252 BWUXHEVGLFXNSQ-JRPXNJEYSA-N 492.660 4.573 0 1 JJAF COc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)ccc1OCC(=O)c1ccccc1Cl 963037823 WDQYZZOLNSWNTM-CRYYWNKWSA-N 476.960 4.753 0 1 JJAF COc1cccc2cc3c(nc12)[C@](c1cccc(OC(C)=O)c1)(c1ccc(F)cc1F)NCC3 963072419 YZYIEOFQIPCPON-MHZLTWQESA-N 460.480 4.885 0 1 JJAF O=C(O)c1cccc2c1CCN[C@]2(CCNc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 963123049 NTTNBCLVBGMGFB-AREMUKBSSA-N 464.949 4.701 0 1 JJAF COc1ccc(F)cc1[C@]1(C[C@H](C)CC(=O)O)c2cccc(Br)c2CCN1C 963281277 RBLXYAWZVCGEIU-PEBXRYMYSA-N 450.348 4.829 0 1 JJAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(Cc3ccccc3C(F)(F)F)C2=O)cc1 1772604672 QKNXBMHZKKVEFL-UHFFFAOYSA-N 469.463 4.533 0 1 JJAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H](CCc3ccccc3)C2)cc1 1857599557 WSXOVOWRSKQYGH-DEOSSOPVSA-N 462.977 4.835 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCC(Nc5ccncn5)CC4)cc3n2)cc1Cl 1857604657 RVHUWQSVBSNYBA-UHFFFAOYSA-N 464.957 4.543 0 1 JJAF C[C@H]1CO[C@]2(C)Oc3c(c(O)c(C(=O)Nc4ccc(F)cc4)c4c3C[C@@H]3[C@@H](C)CO[C@]3(C)O4)C[C@H]12 1857634027 MAPFOHARAJFLHM-HYXMTITFSA-N 483.536 4.651 0 1 JJAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356312862 KITHVWJRPKNFPC-IRMYBRCSSA-N 491.941 4.506 0 1 JJAF O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 587497 AEXVRZSWDPHQBS-UHFFFAOYSA-N 463.578 4.924 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCOc1ccccc1 4153650 NUFXWTZKTBXNRU-BDYUSTAISA-N 474.557 4.771 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154482 NKZSEZDWQBXDCN-IRLDBZIGSA-N 474.435 4.985 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4296504 BGEJWELTDWJCED-NOZRDPDXSA-N 480.948 4.644 0 1 JJAF Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 13165192 VIXSCOYVANCNBR-UHFFFAOYSA-N 495.623 4.580 0 1 JJAF CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3cc(O)ccc3[C@@H]12 13649409 MUMXCGGTCNASPX-ZBRATSCVSA-N 468.375 4.943 0 1 JJAF O=c1nc(O)n(C/C=C/c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)o1 27092747 QDBPJVCXGUVWLH-OWOJBTEDSA-N 460.330 4.872 0 1 JJAF COc1cc(CN(CCc2ccccn2)C(=O)[C@H](N)Cc2ccccc2)ccc1OCc1ccccc1 28367954 LIZUZJGBIGURJJ-MUUNZHRXSA-N 495.623 4.811 0 1 JJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NCCc4ccccn4)nc3[C@H](C)[C@@H]2[C@@H]1O 36355113 OWCUZQVDHKNHQP-HVBUMDSYSA-N 484.710 4.750 0 1 JJAF biogenic CCN1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)cc2)CC1 45324785 WQPKGHJTOHBPII-UHFFFAOYSA-N 486.641 4.840 0 1 JJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1 52996527 ZFBBWFAKXJVOPC-HSZRJFAPSA-N 467.564 4.861 0 1 JJAF Nc1nc2c(cnn2CCCc2ccc(OCCc3ccccc3)cc2)c2nc(-c3ccco3)nn12 64514017 MVXHTCZBUPZAOJ-UHFFFAOYSA-N 479.544 4.571 0 1 JJAF COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc([C@H]2COCCO2)cc1 66251621 DIXJWGHJKMTNTA-AREMUKBSSA-N 484.508 4.668 0 1 JJAF CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](C(C)(C)O)CC[C@@]21C 67913210 PXQFFMATXFLUPK-MUNUBJCHSA-N 490.637 4.913 0 1 JJAF in-man CC(C)n1cc(C(=O)c2cncc(N(C)[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21 73223438 RJLIHNHRYRDQHO-WIYYLYMNSA-N 473.556 4.527 0 1 JJAF COc1cccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 96270352 QLJKHAKGUWWIDL-SANMLTNESA-N 488.540 4.654 0 1 JJAF CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272205 QLXWINXJQONIRY-BWKNWUBXSA-N 477.432 4.894 0 1 JJAF CN(C)C(=O)N1[C@H]2CC[C@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299317 AVQBKIKQPSUKCC-PMACEKPBSA-N 492.587 4.727 0 1 JJAF CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1 148828877 BETLCLLQVPJRSB-UHFFFAOYSA-N 486.659 4.713 0 1 JJAF COc1ccc(CN2CCN([C@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc1OC 169332504 RMRZSLATISWEPA-SXOMAYOGSA-N 467.009 4.950 0 1 JJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)[C@H]2c2ccccc2OC)cc1 169694872 YGFDRVPYXNZANO-FTJBHMTQSA-N 496.519 4.823 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OCC1CC1 169696736 KHXDEFIWKFRPTM-DNQXCXABSA-N 458.514 4.629 0 1 JJAF O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2cc(F)ccc2c1 169701470 USLDTFLWLWTNIJ-UHFFFAOYSA-N 461.942 4.828 0 1 JJAF Cc1nc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)cn1C 169710603 MWQBNAXOZKVBOT-NRFANRHFSA-N 496.614 4.522 0 1 JJAF CC1=Nc2ccnn2[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720860 WSNQJSLNGCEEPR-XZOQPEGZSA-N 486.378 4.989 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)N[C@H]1CCCc3ccccc31)C2=O 195387751 WIMQHTSMUXUUAQ-GCCWUPBUSA-N 487.508 4.913 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5c(C)cccc5C)C4)cc23)ccn1 199806257 SLCYJJOKJIEDFZ-HSZRJFAPSA-N 453.590 4.945 0 1 JJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3OC)ncc2Br)c1 200752847 MOQWLDSTRHMSCL-UHFFFAOYSA-N 471.311 4.917 0 1 JJAF O=C(N[C@H]1CCC[C@](O)(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 200856240 KZEADQMSOBODBC-KMRXNPHXSA-N 483.547 4.663 0 1 JJAF O=C(/C=C\c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCC2)CC1 206797284 ZJUOUYLBADLLMG-LUAWRHEFSA-N 495.495 4.999 0 1 JJAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(F)(F)C2)c(-c2cncnc2)c1 224436680 QYCPMMHFZSTIFJ-UHFFFAOYSA-N 481.837 4.804 0 1 JJAF C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 255286199 YXXPBOWOTJYHAD-MWCHXSMVSA-N 484.589 4.674 0 1 JJAF CN(CCN(C)Cc1cccnc1)Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 299824680 WLYHQGRWWJUGPS-UHFFFAOYSA-N 456.512 4.917 0 1 JJAF COc1ccc2c(c1)N[C@]1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)[C@H](C)C1)c1cccn1-2 299828558 RQBDEZKHPSZTQC-CLYVBNDRSA-N 460.578 4.506 0 1 JJAF CC1=C(c2ccc3[nH]c(-c4cccn4-c4ccc(Br)cc4C)nc3c2)NNC(=O)C1 586981474 PRZDUFSLLQAKJU-UHFFFAOYSA-N 462.351 4.847 0 1 JJAF COc1cncc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011498 SEVBYDIHEICTHI-CHFCKMNRSA-N 491.973 4.596 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccnc(Br)c3[nH]2)c1 587047906 CDWQTBYGYOTNMD-UHFFFAOYSA-N 464.751 4.684 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(C(N)=O)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587054666 HPKVSGREOZITMJ-IBGZPJMESA-N 471.344 4.534 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587190071 GEWMIWHHCRIMTP-QGZVFWFLSA-N 469.485 4.813 0 1 JJAF CC(=O)c1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587203028 HKNDQVFDCHKMPQ-DEOSSOPVSA-N 471.513 4.867 0 1 JJAF CCOC(=O)COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587347039 KUCNTBNHSSJOKG-RSXGOPAZSA-N 450.462 4.748 0 1 JJAF O=C1C[C@H](c2ccc(Br)cc2OCC2OCCO2)Oc2c1ccc1c2CCCC1 587502340 KSHQCHJSZHACHB-OAQYLSRUSA-N 459.336 4.786 0 1 JJAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3 587518794 PVDMNVAKGSUHLV-NEKDWFFYSA-N 477.557 4.634 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)c(F)c1 587567270 CPRXGPNQPSTAEA-PXNSSMCTSA-N 462.214 4.839 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1c(I)cccc12 587567847 FKRPGBCHRDIEQI-KNQAVFIVSA-N 470.262 4.800 0 1 JJAF COc1ccccc1/C=C1/N2CCC(CC2)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587588383 KJZKUQOCSDKDBP-ADXPFBJPSA-N 455.510 4.868 0 1 JJAF O=C1N[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)Nc2scc(-c3ccccc3)c21 587616532 DIPYNRXROCLDIM-ZTCOLXNVSA-N 470.506 4.633 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCO3)N1 587707360 UMQDDRRFCLGWKE-APBUJDDRSA-N 474.248 4.616 0 1 JJAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(Cl)cc21 587729847 HYABOYCBJCLZPR-LADRHHBVSA-N 483.740 4.967 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(I)ccnc2Cl)N1 587739223 UMXUXCZPZJZNQA-WJWGPLDTSA-N 481.534 4.865 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587801180 JHZRBIVJSZTGAO-RCDICMHDSA-N 450.348 4.938 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](c3ccccc3)Cc3nc(N)sc32)N1 587857448 KITJKXIEGGIRQA-AVKZDSLQSA-N 458.400 5.135 0 1 JJAF Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccn1 653730431 CXKSEZNDLPVFPJ-UTKZUKDTSA-N 488.583 4.589 0 1 JJAF CC(=O)CC(=O)N(C(=O)C[C@]1(C)c2ccsc2CCN1Cc1ccco1)c1ccccc1C 962712929 WNTBJQHCTBUKNW-AREMUKBSSA-N 464.587 4.852 0 1 JJAF Cc1ccc2c(c1)[C@]1(N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)C(C(=O)O)=C(c1ccccc1)O2 962766781 PCIWIORXPCFPCQ-FNZWTVRRSA-N 479.454 4.773 0 1 JJAF Cn1c(Cc2ccccc2)ccc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926110 LNGRSFWZSABXOA-AHKZPQOWSA-N 454.526 4.802 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccnc(-c3cccnc3)c2)N1C(=O)c1ccccc1 963447697 MUVOWEFGKJESQL-BDYUSTAISA-N 474.520 4.866 0 1 JJAF CNC(=O)c1ccc(Oc2cc(NC(=O)N3CC[C@](O)(CC(C)C)C3)cc(C(F)(F)F)c2)cc1 1857534353 RDVOSWWIZFQZTD-QHCPKHFHSA-N 479.499 4.872 0 1 JJAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc5[nH]ccc45)[C@@H](Cc4ccccc4)C3)cc2c1 1857539406 BLHPRUGHLURPEC-QHCPKHFHSA-N 492.579 4.754 0 1 JJAF CN1[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@H]([C@@H](O)c3ccccc3)[C@H]1C[C@@H]2OC(=O)c1ccccc1 2356525451 PIIYQZUBXQHXDG-KRKMKJCFSA-N 497.591 4.663 0 1 JJAF C[C@]12CC[C@H](COC(=O)c3ccccc3)[C@](C)(CCc3ccoc3)[C@@H]1C[C@H](O)C=C2C(=O)O 2356527632 KRLNRFUNUIQBKJ-MZJLIIRLSA-N 452.547 4.884 0 1 JJAF CC(C)OC(=O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@@H](O)CCc1cccc(C(F)(F)F)c1 2356754916 SLQVIHUQICCVQY-LJXDPWEESA-N 498.582 4.981 0 1 JJAF CCCCCCN1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 61923814 MWBTYWYGADNQTF-TWJOJJKGSA-N 462.594 4.564 0 3 JJAF Cc1ccc(NC(=O)c2ncn(CCCN3CCN(Cc4cccc5ccccc45)CC3)n2)cc1C 61935994 PBIRWBYBLVJYFN-UHFFFAOYSA-N 482.632 4.508 0 3 JJAF CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc(C(F)(F)F)cc2)c1 205231955 XXGYOPKAHVRSTQ-UHFFFAOYSA-N 490.503 4.807 0 3 JJAF 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CC(C)(CCCC(=O)N1CCc2c(n(Cc3cnc(C(F)(F)F)s3)c3ncccc23)C1)C(=O)O 145803776 XZZZYTCVHYEHSD-UHFFFAOYSA-N 494.539 4.726 0 1 JJAF COc1ccc(C(=O)Oc2ccc([C@@H](O)CNC(C)(C)C)cc2OC(=O)c2ccc(OC)cc2)cc1 149712997 DXRZVLIFQBEFMN-QHCPKHFHSA-N 493.556 4.564 0 1 JJAF O=C(C[C@@H]1C/C=C\CCCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 169333188 UKJMKJLWGIJYMN-OUYFKKLQSA-N 483.008 4.884 0 1 JJAF CCC[C@]1(c2cc(OC)cc(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1 169338494 APQAPENYIFICGY-FXSPECFOSA-N 451.519 4.826 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc([C@H]3C[C@@H]4C[C@@H]3[C@@H]3[C@@H](C(=O)O)[C@H]43)ccc2F)cc1F 169354162 NJDXEXYIQVSAJU-VOAAWERVSA-N 499.598 4.694 0 1 JJAF COCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695897 WPIBEZVPOZWYSQ-DQEYMECFSA-N 461.514 4.818 0 1 JJAF CC(C)OCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696561 MKPZYSQTJQSPEH-DNQXCXABSA-N 460.530 4.765 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)cc3F)cc2[nH]1 201166401 WIVIDMAMFSVJTH-QHCPKHFHSA-N 484.846 4.527 0 1 JJAF Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-n1ccn2nc(-c3cccnc3)cc12 224200895 YAFWOYBIEMXYGL-UHFFFAOYSA-N 463.545 4.743 0 1 JJAF COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1O 253947039 GUDATJHIDFAUGI-ATLLOTDBSA-N 479.529 4.918 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299880989 NENPQQHEARHOBM-CXQACEEJSA-N 458.558 4.750 0 1 JJAF NC(=O)c1nc(Nc2ccc3cc(F)ccc3c2)sc1NC(=O)c1ccc(Cn2ccnc2)cc1 473179071 DEPXFCIIACMQTF-UHFFFAOYSA-N 486.532 4.775 0 1 JJAF O=C1O/C(=C/c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c2ccccc21 586906034 HAGULLKTOVQDML-UDWIEESQSA-N 451.891 4.686 0 1 JJAF Cc1cnc(Cl)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc12 586967597 BOLXOJBLGIXLOB-KBPBESRZSA-N 454.987 4.769 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc3ncccc3c2[nH]1 586978381 QEFYKRNHKDWGIG-ZDUSSCGKSA-N 462.145 4.584 0 1 JJAF CC(=O)N[C@H](Cc1nc2c(Br)ccc(Br)c2[nH]1)c1ccc(C)cc1 587208106 ZBNNJOOTXUVEOL-OAHLLOKOSA-N 451.162 4.816 0 1 JJAF CCCOc1cc2nc(CNC(=O)c3ccc(NC(=O)OCC)cc3)[nH]c2cc1Br 587226139 VXZYPPBGWCYHHF-UHFFFAOYSA-N 475.343 4.613 0 1 JJAF CCOC(=O)CNc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 587227601 PWYHVMZGWQQKOM-UHFFFAOYSA-N 453.134 4.730 0 1 JJAF Cc1cc(Br)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587324054 OUJJIDMAXFSPSO-AUSIDOKSSA-N 468.278 4.809 0 1 JJAF O=C1C[C@H](c2cc3nc(Cl)nc(N4CCOCC4)c3s2)Oc2c1ccc1c2CCCC1 587535017 HGNARJYXFPVZEP-GOSISDBHSA-N 455.967 4.767 0 1 JJAF COCOc1ccc([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588610 UETLQJLXBFEJJF-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc(Br)cnc2Br)N1 587677926 AZXPPVMBPGHNSW-QTTZVWFDSA-N 479.973 4.527 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1Br 587681155 WSJKWTPFENPIJV-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF COc1ccc2c(c1)c([C@@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)cn2-c1ncccn1 587755194 GNPHOUJSYZSOFN-MCMMXHMISA-N 467.342 4.954 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1 587860727 FWTSTTCVHSAMNW-UHFFFAOYSA-N 492.454 4.902 0 1 JJAF COC(=O)c1cc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cn1-c1ccccc1Cl 962630682 NUGZAMLSZNWKAY-IZHWHUGBSA-N 454.954 4.900 0 1 JJAF CC(C)(C)OC(=O)N[C@H](C[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F)C(C)(C)C 962700451 JNFCLWLNAYRTFS-IXDOHACOSA-N 462.484 4.814 0 1 JJAF COc1cc([C@@H]2NCCc3c(C)ccnc32)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 963067939 AZSXXVXIKMXCCH-VWLOTQADSA-N 496.405 4.722 0 1 JJAF COc1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Br)cc1O 963179126 PLZLMCTXDXPEQV-BDJLRTHQSA-N 480.664 4.524 0 1 JJAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963229597 PNLOCTPJGVBXIC-IAPPQJPRSA-N 476.536 4.784 0 1 JJAF CCCCCOc1c(Br)cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1OC 963510311 PODVJTSZQCBEGA-UWJYYQICSA-N 478.383 4.729 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cccc(S)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796429 QABGEAOBSPVQPA-RUZDIDTESA-N 472.566 4.831 0 1 JJAF CCN(CC)Cc1cc(Nc2ccc3ncc(-c4ccc([S@@](C)=O)cc4)n3n2)ccc1F 1857559350 JRXNHVBANCHDID-JGCGQSQUSA-N 451.571 4.858 0 1 JJAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356545598 VXBLCLVRWCLEOX-VYXGTYOPSA-N 450.704 4.627 0 1 JJAF COc1cc(O)c([C@@H](CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1 13661645 BVWSIVYSVVWEKN-SANMLTNESA-N 475.633 4.820 0 3 JJAF COc1ccc(C2=NO[C@H](Cn3nc(C(=O)NCc4cccs4)cc3-c3ccccc3)C2)cc1 36384192 SXEMMHUITSSCBJ-NRFANRHFSA-N 472.570 4.743 0 3 JJAF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1 768539 QPYNLFXAXZEBOR-ZEQRLZLVSA-N 460.574 4.693 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)cc1 770092 JMNUMRRBXBBBJZ-AHKZPQOWSA-N 456.590 4.866 0 1 JJAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2ccc(C(=O)O)cc12 1537675 JSVVZQNVVSDWJW-UHFFFAOYSA-N 479.544 4.982 0 1 JJAF Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3c(C)cc(Br)cc3C)sc2n1 2911574 KWTJFIJXDXDLAF-UHFFFAOYSA-N 475.412 4.776 0 1 JJAF COc1cc2ncn(-c3cc(OCc4ccccc4Br)c(C(N)=O)s3)c2cc1OC 3939513 TUIAPCRJMAZDMG-UHFFFAOYSA-N 488.363 4.545 0 1 JJAF O=C(O)[C@H](OCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 26644220 PQAPWPWSTXNXTL-IZZNHLLZSA-N 464.993 4.890 0 1 JJAF C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(O)(CF)[C@H](O)C3)CCC[C@@]21C 28120130 AGMYURYEYCARBY-LGQLOXHYSA-N 452.651 4.849 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 28951629 PQBSIJBZIHNQIM-UHFFFAOYSA-N 464.525 4.882 0 1 JJAF O=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1c[nH]c2ccccc12 29058861 RVIGCZYAZLESQI-UHFFFAOYSA-N 451.434 4.972 0 1 JJAF CCCCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)/C(=C/C(=O)O)CCCC2 29392654 AHUCLXPTYRCYLQ-LVZFUZTISA-N 485.592 4.829 0 1 JJAF COc1ccc(C(=O)[C@@H]2C[C@@]3(CC[C@@]2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 31871002 AKNPFHIACHOPAR-QZFRTWIZSA-N 499.563 4.786 0 1 JJAF COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccc(Cl)o2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71332849 FACGWLUZFFYALO-GJZGRUSLSA-N 488.924 4.702 0 1 JJAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccccc2Cl)CC1 73195662 GDIYGXOGFGLSLV-QHCPKHFHSA-N 479.020 4.717 0 1 JJAF CCCCCCn1cc(COc2ccc(-c3cc(-c4ccc(OC)cc4)nc(N)n3)c(O)c2)nn1 84690285 VESMKCOWFPSLGJ-UHFFFAOYSA-N 474.565 4.858 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(F)cc1)CC2 95576341 GDOMZROBTLIHSW-NRFANRHFSA-N 465.521 4.664 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@H]34)cc2)cc1 95874884 JUKYTNXJPZJGSM-QQJNOOCOSA-N 490.669 4.584 0 1 JJAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)CCC3CCCCC3)cc2)s1)C(=O)O 96272770 GCZBIPHLLKXZFW-NRFANRHFSA-N 457.596 4.948 0 1 JJAF COc1ccc(S(=O)(=O)C2C[C@H]3CC[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 101271140 HSJZHEYXOWMKGG-IAGOWNOFSA-N 468.497 4.715 0 1 JJAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(Br)cc2)cc1 169723673 VPTBWCCSBQRUTD-RTWAWAEBSA-N 464.315 4.619 0 1 JJAF COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2cnoc2-3)cc1[N+](=O)[O-] 203387924 UPDUEWILHAFPQP-UHFFFAOYSA-N 491.500 4.900 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](CO)(Cc5ccccc5)C4)cc23)ccn1 203725253 HVYQYAFNZIVIOS-LXFBAYGMSA-N 454.574 4.827 0 1 JJAF NC[C@@H](c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 217945757 NEIPIANQJOZZOB-FQEVSTJZSA-N 459.491 4.843 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@](C)(CO)[C@H]2CC4)O1 257410663 DVXXYXKKUSGEIB-BAQQSDMOSA-N 470.650 4.983 0 1 JJAF endogenous,in-man O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 261161624 QYTGOVFVZCPBIO-JKIUYZKVSA-N 476.617 4.909 0 1 JJAF COc1cc2c(=NCCCCCN3CCCC3)[nH]c(N3CCCC3)nc2cc1OCc1ccccc1 473126118 ZCXMOHJRSVTGCY-UHFFFAOYSA-N 489.664 4.918 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCCCc5cccc(O)c5)[nH]c4c3)cc2)CC1 586896750 XAPPVJQORUTREI-UHFFFAOYSA-N 497.643 4.834 0 1 JJAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586960336 BBDNNISPHJPTBO-JTQLQIEISA-N 474.468 4.765 0 1 JJAF CCOC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 586968037 JLRUHJDQQZZXCP-HOTGVXAUSA-N 477.590 4.589 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3sc(Br)nc3C)[nH]c2c1 587014904 TXEXMUGLWYPOAK-UHFFFAOYSA-N 479.381 4.567 0 1 JJAF Cc1cc(C)cc(OCc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1 587564993 SFSYZXUTWOFLCA-UHFFFAOYSA-N 497.643 4.801 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)N[C@H]3CCCC[C@@H]3C)c(=O)c3ccccc23)c(O)c1 587670800 SHYBFJUTTJSWJD-JTSKRJEESA-N 464.635 4.917 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3cccc(C)c3)c(=O)c3ccccc23)cc1OCC 587671360 NOWPLLLRLOVZPY-UHFFFAOYSA-N 458.514 4.889 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)ccc2OCC(=O)O)N1 587684140 YFEFTRKQFKBGAI-OVWNDWIMSA-N 487.163 4.612 0 1 JJAF C[C@H]1C[C@@H](C(F)(F)C(F)(F)F)n2nc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2N1 587873652 GDIPGYPADUILPI-RTHLEPHNSA-N 457.334 4.623 0 1 JJAF CCN(c1ccc(-c2csc(Cc3ccc(Br)cc3)n2)cc1)S(C)(=O)=O 587923067 LTXCNZFXMSGQRY-UHFFFAOYSA-N 451.411 4.949 0 1 JJAF Cc1ccc(F)cc1[C@@]1(CCCC2OCC(C)(C)CO2)N[C@H](C(=O)O)Cc2cccc(F)c21 962898973 GLSHNMYAZUFMLK-HFZDXXHNSA-N 459.533 4.685 0 1 JJAF CCCC[C@@]1(c2ccccn2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963065915 KABSIVSUTDJEPD-RXYILKCJSA-N 493.604 4.994 0 1 JJAF COc1ccccc1-c1ncc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)s1 963132383 ATNCYQYJHVSITM-YOEHRIQHSA-N 473.576 4.611 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccccn1)C3 1772620170 GDABXHBQOYVTAU-LJQANCHMSA-N 482.609 4.710 0 1 JJAF O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1 1857534861 NTJOUSCWTYGMCN-NRFANRHFSA-N 452.942 4.738 0 1 JJAF COc1ccc(C(C)=O)cc1CSc1nc2ccc(O)cc2c(=O)n1Cc1cccs1 1857598487 MIICCBSGLMTOBW-UHFFFAOYSA-N 452.557 4.715 0 1 JJAF COc1cc2c(N[C@@H]3CCN(C)C(=O)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 1857760681 FDUSNRNFGPEONK-HXUWFJFHSA-N 492.620 4.709 0 1 JJAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CCN1CCC[C@H](C)C1)c1ccc2c(c1)OCO2 34961444 VIPRTRNGEWTKTJ-PKOBYXMFSA-N 465.546 4.793 0 3 JJAF COc1ccc(C2=NO[C@@H](Cn3nc(C(=O)NCc4cccs4)cc3-c3ccccc3)C2)cc1 36384193 SXEMMHUITSSCBJ-OAQYLSRUSA-N 472.570 4.743 0 3 JJAF COc1cc2c(cc1OC)[C@@H](C(=O)Nc1nc3ccccc3s1)[C@H](c1cccs1)N(C)C2=O 4759778 BHRVHTTVOCHZAY-RTWAWAEBSA-N 479.583 4.924 0 1 JJAF CCOc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793920 DTPOCPDLEAKJNJ-SVBPBHIXSA-N 467.569 4.804 0 1 JJAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCCC1 29044307 XGRAVLAUZKWSQZ-RBBKRZOGSA-N 470.038 4.587 0 1 JJAF C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1 40898076 HBEBFUHARBSUQR-UHFFFAOYSA-N 492.377 4.773 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 64696317 KLLDCODXFVSVMT-UHFFFAOYSA-N 464.616 4.568 0 1 JJAF COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)c3nnn[nH]3)c2)n1 66101188 ZFVUYHLQCIOXNZ-UHFFFAOYSA-N 484.391 4.953 0 1 JJAF COc1ccc(CCNc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 73142171 QREKFCCCAYRZFJ-UHFFFAOYSA-O 455.534 4.751 0 1 JJAF C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H](O)[C@H](C)[C@@H]1C)OCO3 86021623 JTLHKPZZCOQRTA-URSFFNHGSA-N 498.528 4.698 0 1 JJAF biogenic,in-vitro O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2[C@H]1C[C@@H]3F 95584303 ZXMRGATUZMUIQI-LADGPHEKSA-N 457.480 4.807 0 1 JJAF O=C(CCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 100623855 QLANVXRGSAHMKB-HHBNRLCYSA-N 477.004 4.633 0 1 JJAF CC(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3F)CC2)CC1 101659450 LTXAXZOMILTXLZ-KDURUIRLSA-N 455.592 4.529 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](C(=O)NC(C)(C)C)N(C=O)Cc1cccc(F)c1 113899891 DNVBLLSHULACAJ-JOCHJYFZSA-N 487.959 4.752 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169695606 QIXPGMREOHTNEW-DHIUTWEWSA-N 492.597 4.642 0 1 JJAF COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1C(F)(F)F 217697150 NLLVNUQIGGSWFF-UHFFFAOYSA-N 496.555 4.511 0 1 JJAF C/C=C(/C)C(=O)O[C@@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@]21C 238741739 KGQKLKXNOJYTEQ-TTXVQQJXSA-N 456.579 4.949 0 1 JJAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12 263620975 RLRGPZGIQMEBLC-UHFFFAOYSA-N 469.376 4.645 0 1 JJAF in-vitro CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299875782 DMDPDISTYRKFJD-SHFQUTHWSA-N 493.607 4.717 0 1 JJAF O=C(O)c1ccccc1/C=C/c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586879217 JTXUCFQDGRWZKW-LFYBBSHMSA-N 453.907 4.886 0 1 JJAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(C(C)(C)C)c3[nH]2)cc1 586953379 SXIGRTCJJYQSQQ-FQEVSTJZSA-N 486.638 4.713 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)C[C@H]2CCCC[C@H]21 586961106 PKIRVBUNROUVSJ-WQVCFCJDSA-N 451.379 4.959 0 1 JJAF COc1cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2cc1Cl 587157263 JVDXOENBVQSCGG-UHFFFAOYSA-N 451.683 4.962 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239277 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SLLCYUOFBDSPFB-GIGQVBGESA-N 475.280 4.751 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cn(CC(=O)O)c3ccccc23)(C2CC2)N1 587756028 JEDWHBZZKUADBB-ZAMGYDSWSA-N 457.343 4.815 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccc(S(C)(=O)=O)c2)N1 587849998 NWMAHQKXCCHOQP-CMJOXMDJSA-N 474.395 4.818 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)N(CC)c2ccccc2)cn1 587873381 YFERYJGYVFOREH-UHFFFAOYSA-N 466.538 4.687 0 1 JJAF Cc1cnc(C)c(-c2ccc3c(c2)CC[C@H](c2cccnc2)N3C(=O)c2ccc(O)cc2O)n1 653671223 NOMZDPJQKXSYBL-XMMPIXPASA-N 452.514 4.901 0 1 JJAF Cc1ccc(C[n+]2c(C)n(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c3ccccc32)cc1 653785934 QYXCZXVEKNIJRG-IHLOFXLRSA-N 465.621 4.560 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]1(c1ccccc1)[C@@H](N=O)C(=O)Nc1cccnc1 962400139 SOICQPCLQQBQQT-AZGAKELHSA-N 471.586 4.557 0 1 JJAF CCOc1ccc([C@@H]2Oc3ccccc3[C@]3(C2=O)c2c(ccc(OC)c2OC)C[C@H](C)N3C)cc1 962635369 RLALQMJWCJREFY-HVJJVLHSSA-N 473.569 4.925 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(C)c(Cl)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 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O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cccnc1Cl 1772640266 JPVDSYDNGWPBKI-UHFFFAOYSA-N 455.002 4.648 0 1 JJAF COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1CCCN1C 1772643578 JLZPLOMYCANQFI-JKNJVXJCSA-N 499.974 4.780 0 1 JJAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)ncn3)cc2F)ccn1 1772648265 AIMUEJXLBIDGID-UHFFFAOYSA-N 477.883 4.735 0 1 JJAF c1ccc(COc2ccc(Nc3ncnc4cc5c(cc34)OCCOCCOCCO5)cc2)cc1 1857565014 JDURCVRKWXVZHR-UHFFFAOYSA-N 473.529 4.757 0 1 JJAF C[C@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 2356599515 CNBHUROFMYCHGI-JZLWZETHSA-N 488.709 4.658 0 1 JJAF CC1=CC[C@@H]2[C@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(cc(-c3cccnc3)oc1=O)O2 2356785646 ALOWJKJSBBVJHC-UJQZSHBESA-N 491.628 4.918 0 1 JJAF COc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 61923612 YFAVGPNRCDXWLT-CLJLJLNGSA-N 458.558 4.517 0 3 JJAF C[C@@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1 61949394 YBJHXFLRWXGYPM-HROVAUBSSA-N 490.962 4.956 0 3 JJAF O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(CC3CC3)C(=O)[C@@H]21 205705119 VTXUCIRABNCYIY-SIIHOXLZSA-N 471.317 4.857 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC1(CCCCC1)O2 776726 SDZBOSSOVSWHCM-VWNXMTODSA-N 479.621 4.555 0 1 JJAF CCCCSc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 1731698 GWKUQMIYSWSHTC-IBGZPJMESA-N 457.592 4.755 0 1 JJAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl 3842358 XQCAPMQFOQTBDQ-QHCPKHFHSA-N 481.930 4.665 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCCOC 4152866 IPDNEFORCHXUPT-VPUSJEBWSA-N 458.558 4.997 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCc1ccccc1OC 4296784 HZVQBJWQMKVJMF-XNMGPUDCSA-N 490.556 4.519 0 1 JJAF CCOc1ccc(NC(=O)C2CCN(C(=O)N3C[C@@H](C)Oc4ccc(Cl)cc43)CC2)cc1 8588447 PQTZRXOEVNDOEC-MRXNPFEDSA-N 457.958 4.797 0 1 JJAF CCCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F 13450771 ZXQCDCRQPKJQFT-GBXCKJPGSA-N 492.538 4.660 0 1 JJAF O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559248 ZUOBXCIPMDWWFZ-HXUWFJFHSA-N 474.369 4.895 0 1 JJAF COc1cc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)cc(OC)c1 21639626 IPPVVNHZOCKTFN-UHFFFAOYSA-N 461.385 4.620 0 1 JJAF Nc1ccccc1CNC(=O)c1ccc(CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 82081687 WLFOQQJLUNRIAY-UHFFFAOYSA-N 476.989 4.906 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82191921 NQAKBINUAQZXHB-IZLXSDGUSA-N 470.613 4.999 0 1 JJAF Nc1ncc(/C=C\C(=O)NCCCn2ccnc2)c2scc(-c3ccc(Br)cc3)c12 84587273 CXBBWVXSZINRCS-DAXSKMNVSA-N 482.407 4.724 0 1 JJAF Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN3CCCC[C@@H]53)c(=O)c2)cn1 113109370 BYTLRGDIRQNCIL-VWLOTQADSA-N 454.574 4.695 0 1 JJAF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(C)o3)c2)cn1 118116836 IZOMSFFKIHWKAN-UHFFFAOYSA-N 475.456 4.786 0 1 JJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2ccc(F)cc2)CCCN(C)C1 140093706 AXSDJZNNMAFGFJ-OAQYLSRUSA-N 456.505 4.926 0 1 JJAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)N3C[C@@H]3C)c2)cc(-c2ccc3ncsc3c2)n1 141809991 ARFHQLKLKKOGCX-HZZXRAHOSA-N 459.575 4.844 0 1 JJAF CC(=O)NC1=NN(C(C)=O)C2(S1)[C@@H]1CCC[C@@H]2[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1 169296019 TYBFBFQPIRWJPP-ZGFBMJKBSA-N 476.646 4.804 0 1 JJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(F)c5)cn3)[C@H]12)COC(=O)N4 169349831 XPKRXVRSUORGCI-RSIZQHASSA-N 476.548 4.993 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO 169684906 UNNNJTUYDIXYMX-BVAGGSTKSA-N 456.604 4.859 0 1 JJAF CCOC(=O)N1C[C@@H](C(=O)O)[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1 200603778 BTIWHXHFOSRWAP-JTHBVZDNSA-N 478.545 4.603 0 1 JJAF CN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCCN)CNC3=O)cc1 207244826 DVZDOOQBSLUYLR-FQEVSTJZSA-N 486.538 4.806 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 299883856 SCEVFRGSTDKYLM-ANWORMEISA-N 492.660 4.675 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C1 299886560 XJPDYVIQRNXQRH-HCUOBIAZSA-N 456.627 4.887 0 1 JJAF CCOC(=O)c1ccc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2c1 586915842 SCFVOUZTAIQXOL-MKMNVTDBSA-N 464.518 4.554 0 1 JJAF Fc1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587179409 VIUQCGVFDNSRCL-UHFFFAOYSA-N 464.019 4.578 0 1 JJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 587349183 FIONETXPVRTAHO-CUBQBAPOSA-N 468.436 4.790 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(C13CC4CC(CC(C4)C1)C3)CC2=O 587483333 QDRWZHMEDKKCSO-QDKDYETASA-N 454.563 4.787 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12 587568400 LJRLXVGJMCKSFS-RBJSKKJNSA-N 467.452 4.935 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](COC(=O)c2ccccc2N)(c2ccccc2)N1 587750340 SYARKTVVYVYBNZ-OWJWWREXSA-N 469.354 4.805 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(CN3C(=O)c4ccccc4C3=O)CC2)N1 587762943 VJFDIMTYSGPFJI-MTNMVSIOSA-N 471.370 4.804 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)N1 587770507 QQNYNFTXEYHCRJ-PPWXJAPKSA-N 499.421 4.669 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587770581 DEUHBFJQCZLSSS-OYQNXMSMSA-N 453.396 4.985 0 1 JJAF CCOC(=O)C[C@@]1(c2ccccc2OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587802473 SHAQPGOOGCDLFE-PEBXRYMYSA-N 450.348 4.718 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(O)cc2)(c2ccccc2C(=O)O)N1 587834817 TVYZCSKRRLUZCN-JCQPUDPBSA-N 456.311 4.818 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846863 IYTVDCKLMQTZRV-YUNKPMOVSA-N 454.361 4.907 0 1 JJAF COC(=O)c1ccc(COc2ccccc2[C@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962732011 VVJGWYRWDFZUQK-NTKDMRAZSA-N 473.447 4.554 0 1 JJAF CCOc1cccc2ccc([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)nc12 963180466 LUMWTBHCKVNUHS-QRWLVFNGSA-N 450.844 4.994 0 1 JJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(CC(C)(C)O)c3)c2)c2cnccc21 1772574402 HFUFPQZTMPGMSC-UHFFFAOYSA-N 470.573 4.738 0 1 JJAF CCC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 1857650889 HSCBTVIZUZMHFU-UHFFFAOYSA-N 466.545 4.869 0 1 JJAF CCCc1cc2c(=O)n([C@@H](C)C3(O)CCN(C(=O)C[C@H](C)c4ccccc4)CC3)cnc2s1 1857752604 POSYRKYRMDJSPV-OALUTQOASA-N 467.635 4.519 0 1 JJAF CC(=O)OC[C@H](O)COC(=O)[C@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2C=C[C@@]1(C)Cl 2356588333 QDHZMQGMRKEOHX-GSYFYMCZSA-N 455.035 4.886 0 1 JJAF CC[C@]1(O)CC(=O)c2cc3c(O)c(C4c5cccc(O)c5C(=O)c5c(O)cccc54)ccc3cc2C1 2356713252 CLGXOZSHFUKHNI-SSEXGKCCSA-N 480.516 4.951 0 1 JJAF CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1 4005045 QEPCJCITEXINBX-UHFFFAOYSA-N 478.574 4.575 0 3 JJAF C[C@@]1(C(=O)NCc2ccccc2Br)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61904625 WVKDWXYIVGFBIN-SANMLTNESA-N 477.402 4.966 0 3 JJAF Cc1cc(C)c2c(=O)n3c(nc2c1)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3 61921325 YENQUTZFBXRVBM-XMMPIXPASA-N 461.521 4.889 0 3 JJAF CCOc1ccc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCO)cc1 2484491 VEEOODITLAXOSS-UHFFFAOYSA-N 488.540 4.717 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4212254 GFGRHAYIQQUOFX-ITEAAPOESA-N 498.462 4.547 0 1 JJAF Cc1sc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1S(=O)(=O)N1CCC(C)CC1 4799569 WIXQVVAQQYQHMW-UHFFFAOYSA-N 454.980 4.956 0 1 JJAF CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2 13473409 UAOPWSFFJRKKGG-SANMLTNESA-N 474.465 4.953 0 1 JJAF CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnn(C)c2)C2=C(O)C[C@@H](c3ccccc3)CC2=N1 18096094 HXUQXYWKGQUQGC-DFBJGRDBSA-N 453.546 4.964 0 1 JJAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)C)[C@H]1C1=CC=CN(C(=O)Oc2ccccc2)C1 27721482 NUZYDTZXIYLOJY-HFEWCJDKSA-N 452.507 4.673 0 1 JJAF CN1CCN([C@@H](C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 28976582 GTPMUKYYACFDFQ-MUUNZHRXSA-N 493.611 4.602 0 1 JJAF COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CC[C@@H](N(C)C)C5)nc4)coc3c2)c(OC)c1 36351543 GKPJZNHYWYKZSB-HXUWFJFHSA-N 471.557 4.680 0 1 JJAF O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCO 36404034 CRVBNCXAAHWSHF-UHFFFAOYSA-N 455.297 4.740 0 1 JJAF O=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 43017063 LDJORPVZQXTWCA-HHHXNRCGSA-N 489.566 4.671 0 1 JJAF CCCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 58635381 GFAFVTUFNWNKLJ-PKTZIBPZSA-N 477.026 4.802 0 1 JJAF COc1ccc([C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66259476 CRBBNFROHMFUPS-JWQCQUIFSA-N 479.529 4.610 0 1 JJAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71340877 FUAQQPFHKFFPLC-FQEVSTJZSA-N 467.495 4.692 0 1 JJAF CCOc1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209461 XPHNVKUIAPRYIF-DEOSSOPVSA-N 474.605 4.616 0 1 JJAF CCCCCc1nc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(F)cc2)oc1C 82219690 VOLNVJGBGUXULM-GOSISDBHSA-N 451.546 4.681 0 1 JJAF C[C@H](C(=O)c1ccc[nH]1)[C@H]1O[C@@]2(CC[C@@H](C)[C@H](Cc3nc4c(C(=O)O)c(O)ccc4o3)O2)CC[C@H]1C 90629144 DXLFHVNETQTLLA-KDOPUVQYSA-N 496.560 4.948 0 1 JJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2ccnnc2)cc1F 95585640 KDZYZHXQZXSGPB-UHFFFAOYSA-N 499.883 4.659 0 1 JJAF Oc1ccc(Cl)c(-c2cc(OCCN3CCCC3)c3nc(Nc4cccnc4)nnc3c2)c1 96167788 ZOLAHXYSLUJHQV-UHFFFAOYSA-N 462.941 4.664 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC2CCCCC2)c2cccc(O)c2)cc1F 103222025 AUWQPGXQSKKOHA-QHCPKHFHSA-N 482.581 4.837 0 1 JJAF COc1ccc(-c2csc(NC(=O)c3ccncc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1 169304068 BKINEUQZVMMBLY-UHFFFAOYSA-N 480.571 4.575 0 1 JJAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 238730726 LKDDMQSAIXTGSE-GOXWLBPLSA-N 456.623 4.606 0 1 JJAF O=C(C[C@@H]1CC=CCCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1 254134822 QTLBMNJSLGONIJ-UGKGYDQZSA-N 489.399 4.757 0 1 JJAF CC(=O)O[C@@H]1O[C@@H]([C@@H]2CC(=O)O[C@@H]2O)C[C@@H]2[C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]21C 299870171 OJBGNWDNIGFDEV-HAHLCJCWSA-N 462.627 4.821 0 1 JJAF in-vivo Nc1ccnc2[nH]c(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)nc12 586880223 NTYZUOJPSVGDND-UHFFFAOYSA-N 494.463 4.636 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](O)[C@@H](C)c4ccc(C)cc4)[nH]c3c2)cc1 586887222 IHWYAVNENWCASM-HJPURHCSSA-N 451.548 4.518 0 1 JJAF O=C(O)CCN(CCc1nc2c(Br)ccc(Br)c2[nH]1)Cc1ccccc1 587194060 ZAEQVBDDMQEWBL-UHFFFAOYSA-N 481.188 4.607 0 1 JJAF CCCCCOc1cc2nc([C@@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2cc1Br 587231008 LLFIJAHGJSVSEF-HZPDHXFCSA-N 466.420 4.931 0 1 JJAF Nc1nc(O)c2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCCCCCC3)[nH]c2n1 587237496 XTTAYWBDCQGPAY-UHFFFAOYSA-N 498.587 5.119 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(Br)cc2O1 587324223 PJHZBXRVLRRYSL-QPPBQGQZSA-N 497.272 4.909 0 1 JJAF Nc1ccc2c(c1N)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O 587336614 NXQKMKCZHPNDMP-LXFBAYGMSA-N 466.468 4.543 0 1 JJAF COCCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337556 QCIDICUIRMHEAR-BVRTZSTKSA-N 473.541 4.969 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc3cc(O)ccc3C1=O)O2 587407449 IKILCXBWIKQSHH-GDRRSRKRSA-N 471.509 4.599 0 1 JJAF COC(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1 587538153 CLXLABVSXLWAPX-RXVVDRJESA-N 455.260 4.644 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581584 IDXKADDPZHBVAN-HTLVZCCDSA-N 487.552 4.568 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)NCCCOC)c(=O)c3ccccc23)c(O)c1 587666445 SZFZUOJKWBGMGK-UHFFFAOYSA-N 496.677 4.935 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587772474 HQVZMVKJSJEBTB-FYSMJZIKSA-N 473.386 4.835 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587801731 NGIGQCQCJUUSJM-PEBXRYMYSA-N 450.348 4.938 0 1 JJAF CCOC(=O)CCCCC[C@]1(c2cc(F)c(F)c(F)c2F)c2ccsc2CCN1C(N)=O 962703901 FVGBQPBOJZUMRM-JOCHJYFZSA-N 472.504 4.999 0 1 JJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c(-c3ccc(Cl)cc3)nc3ncccn23)N1 962709750 RMHMGSIKBWHLEX-IEBWSBKVSA-N 490.844 4.896 0 1 JJAF CNC(=O)c1cc([C@]2(c3ccc(Cl)cc3)c3ccsc3CCN2Cc2cccnc2)c[nH]1 963005049 GAQOUIIKNOPAJG-RUZDIDTESA-N 463.006 4.834 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2cccc(CN3CCCC3)c2)(C2CCCC2)N1 963229768 PZAUCLNRZWXQCA-YTMVLYRLSA-N 455.602 4.863 0 1 JJAF Cc1cn(C23CCC(N=c4nc5n([nH]4)CCCC[C@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1 1857563788 SHMFPLIJEKPQEZ-CCYWVKEMSA-N 452.553 4.713 0 1 JJAF O=C(CN1CCC(C(c2ccccc2)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 1857577607 VMIYWDDTUMFMSY-GDLZYMKVSA-N 467.657 4.921 0 1 JJAF Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F 1857645198 SVULJAPKAMXBBJ-UHFFFAOYSA-N 466.992 4.910 0 1 JJAF C[C@@H](N=c1[nH]c2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 1911581020 BOOYHBPHFVNWNH-OAHLLOKOSA-N 453.949 4.784 0 1 JJAF CC(=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1)CO 2356399853 IFEXLFRFNBMPPC-USKAIFBWSA-N 486.693 4.589 0 1 JJAF CC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccoc1)CC[C@@]3(C)O 2356441568 XDBWBFNQNQYXMX-JVAFPPSISA-N 468.546 4.539 0 1 JJAF COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)c2COc2ccc3ccccc3c2)cn1 61906472 QVPJJIZGBNPDJO-UHFFFAOYSA-N 465.513 4.720 0 3 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccccc1F 791627 UZFBKUPAVYIVOE-GGLLBKIFSA-N 466.597 4.892 0 1 JJAF Cc1ccc(CNC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2109758 LWMZPSFTRZWSEM-GDLZYMKVSA-N 478.552 4.646 0 1 JJAF biogenic O=C(NCCCN1CCCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4054962 PWVJGUFGUYFHBN-RBBKRZOGSA-N 464.368 4.826 0 1 JJAF CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@@H](C)C(=O)NC1CCCCC1 13581726 AOJOWVZKOSBKPY-NRFANRHFSA-N 452.643 4.693 0 1 JJAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NO[C@H](CCC(=O)O)C2)cc1 13915125 DDKUBXQGJKJPEX-GGAORHGYSA-N 494.592 4.722 0 1 JJAF CCOc1ccccc1CN1C(=O)c2ccccc2[C@H]1C(=O)NCCCN1[C@@H](C)CCC[C@@H]1C 20686913 OGFUFAPTRXGLBA-WOVHNISZSA-N 463.622 4.552 0 1 JJAF CC(=N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28097011 LNUXTUUNLGAHRU-UHFFFAOYSA-N 456.333 4.980 0 1 JJAF CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@@H](C)c5ccccc5F)CC4)ncn3)cccc2s1 28702007 UXOPJAPVVDVYHD-INIZCTEOSA-N 492.580 4.859 0 1 JJAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1 29039405 VIJXUIGGXKXKQZ-ODGPQVTHSA-N 459.993 4.561 0 1 JJAF CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(OC)n1 29127964 HDZJMFILKBJUIC-UHFFFAOYSA-N 473.455 4.667 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCCc3ccccc3)c2cc1OC 82128517 DGRXSPMOMPJNNX-UHFFFAOYSA-N 499.615 4.637 0 1 JJAF C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 84671803 BWCCBKUPFRNBAM-LBPRGKRZSA-N 478.355 4.816 0 1 JJAF COc1ccc([C@H](Nc2ccc([C@@]3(C)NC(=O)c4ccccc4N3)cc2)c2nnnn2C(C)(C)C)cc1 96909895 WROGDWIZWOMTAW-RBJSKKJNSA-N 497.603 4.666 0 1 JJAF COP(=O)(OC)[C@H](OC(=O)COc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 103275120 NNZZQADHZQRJJJ-SFHVURJKSA-N 462.313 4.541 0 1 JJAF Cc1c(S(=O)(=O)Nc2cccc(C(=O)O[C@@H]3CCOC3)c2)sc2ccc(Cl)cc12 114593305 KJHBRFCVTJZLIN-MRXNPFEDSA-N 451.953 4.610 0 1 JJAF CC(=O)N(C)C1CCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)CC2)CC1 114710822 NQMTWDIEHWQFTO-GRGXKFILSA-N 499.725 4.895 0 1 JJAF c1cc2c3cnc(Nc4ccc(N5CCNC6(CCCCC6)C5)nn4)nc3n(C3CCCC3)c2cn1 117689447 YPLDEIKWDROLJN-UHFFFAOYSA-N 483.624 4.741 0 1 JJAF O=C1NCCc2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21 145272374 YMQJMPPHSFJMIF-UHFFFAOYSA-N 497.548 4.842 0 1 JJAF CO[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N 207166520 OSSMVZDTZQMDKR-LHVNUXSJSA-N 470.495 4.669 0 1 JJAF Cc1nc(C(=O)N2C[C@H]3CN(c4nccc(-c5ccccc5)n4)[C@H]3C2)c(-c2ccccc2F)s1 261117856 JANFKWUUXNFEKA-AVRDEDQJSA-N 471.561 4.675 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299874262 BBYMYSSBAFIKGO-XDZVQPMWSA-N 470.654 4.554 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(C)c(F)ccc5[nH]4)[nH]c23)cc1 586952345 BTBFYTSBYIVAFH-UHFFFAOYSA-N 450.495 4.968 0 1 JJAF COc1cc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1OC 587203552 LDMKXBOLSMUSSS-QFIPXVFZSA-N 489.528 4.681 0 1 JJAF COCCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337944 QCIDICUIRMHEAR-DPJCOKGPSA-N 473.541 4.969 0 1 JJAF CCOC(=O)[C@@]1(c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)CC(=O)c2cc(C)cc(N)c2O1 587381747 LANBAJFWZOIDLU-DEOSSOPVSA-N 487.478 4.822 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1cc(C(=O)OC)n(C(=O)OC(C)(C)C)c1)CC2=O 587469791 FRMDMXWCXWKLCP-RUZDIDTESA-N 457.523 4.987 0 1 JJAF COC(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N1CCCCC1 587593654 KRODUEKIHXLGMV-ZEQKJWHPSA-N 459.498 4.872 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc(C(C)=O)cc3)c(=O)c3ccccc23)c(O)c1 587666955 ISRAGHXWMAFNQK-IBGZPJMESA-N 499.567 4.926 0 1 JJAF CCOC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587711483 HCQLRYSKTWARHH-NSPYISDASA-N 460.265 4.948 0 1 JJAF COc1ccc2c(c1)c([C@@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)cn2-c1ncccn1 587755237 HDERPNFVNKLQGG-DMZKTXOQSA-N 467.342 4.954 0 1 JJAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587935829 JNDMLPZOMUWPOB-JLCFBVMHSA-N 471.966 4.863 0 1 JJAF COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@]23NCCc2cc(C)c(F)cc23)c(OC)c1 962377847 STSUCNWSHOEVSG-KDYSTLNUSA-N 470.585 4.917 0 1 JJAF COc1cccc([C@]2(C)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1F 962621149 BVSLEHGRYOGWBA-UQBPGWFLSA-N 457.498 4.547 0 1 JJAF COCCCNC(=O)c1cc([C@]2(c3ccccc3)c3cccc(F)c3CCN2[C@H]2CCSC2)c[nH]1 962703711 NOTYPQAULGPBNG-RBISFHTESA-N 493.648 4.576 0 1 JJAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955689 MAEFQNWKSNJEGS-QHCPKHFHSA-N 460.544 4.709 0 1 JJAF Cn1nccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C 1772620264 BADZIIJBCNPURN-GCJKJVERSA-N 476.572 4.596 0 1 JJAF CCO[C@H]1CCOC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)CC2)C1 1772638056 QQVGFYXCXINILE-SANMLTNESA-N 467.606 4.833 0 1 JJAF C[C@@H]1C(=O)c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3c(c2O[C@@H]1C)C=CC(C)(C)O3 1772640312 OIORWJGKXHLTBP-QWHCGFSZSA-N 462.531 4.636 0 1 JJAF CCCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c1nn(CCC)c2C 1857567566 NCRTWVCCSRBMBM-ZEQRLZLVSA-N 462.569 4.736 0 1 JJAF CC1(C)CCc2ccc(CC3=C(O)C(=Cc4ccc5c(c4)O[C@@H](C(C)(C)O)C5)OC3=O)cc2O1 2356831890 JSOGGZLAEKFENK-XMMPIXPASA-N 462.542 4.817 0 1 JJAF CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(CCCOC)=C3C2)c1 2356868334 XALNRWYALIBVNK-JOCHJYFZSA-N 470.610 4.526 0 1 JJAF Cc1cccnc1[C@H](NC(=O)C1CCN(CCCOc2ccc(F)cc2)CC1)c1ccccc1 61904797 GNXJYFNTDIUCDM-HHHXNRCGSA-N 461.581 4.916 0 3 JJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc(Br)c2)no1 2250264 PIPHYCVTSUGRRC-PMACEKPBSA-N 479.286 4.648 0 1 JJAF CCOc1ccc(NC(=O)C2CCN(C(=O)N3C[C@H](C)Oc4ccc(Cl)cc43)CC2)cc1 8588446 PQTZRXOEVNDOEC-INIZCTEOSA-N 457.958 4.797 0 1 JJAF C[C@H](NC(=O)[C@](Cc1ccccc1)(Cc1ccc(O)cn1)NC(=O)c1ccccc1)c1ccccc1 12946783 UMEPVGVOLFLLID-CHJDUVSTSA-N 479.580 4.619 0 1 JJAF C[C@@H]1CCC[C@@H](N2Cc3c(n(CC(=O)c4ccccc4)c4cc(-c5ccccc5)nn4c3=O)C2=O)[C@@H]1C 13821995 QBVMXZNEVHDIEZ-UMEGOILYSA-N 494.595 4.826 0 1 JJAF CCN(CC)CCCNc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964574 YABHKFYISAIEEH-UHFFFAOYSA-N 494.057 4.862 0 1 JJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1 28340880 JGCUZSUEHKDLTE-YDHSSHFGSA-N 463.452 4.863 0 1 JJAF CN(C)Cc1ccn2c(-c3ccnc(NC(=O)C4CCCC4)n3)c(-c3ccc(F)cc3)nc2c1 28963749 FYOSJYPTBVBHEM-UHFFFAOYSA-N 458.541 4.788 0 1 JJAF CC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 38150985 JNLRDLXILRYUQT-USQABYNHSA-N 472.629 4.757 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cc(Cl)ccc2Cl)n2nccc2N1 40872933 SBKQRVOPSWSWHT-QHCPKHFHSA-N 486.378 4.967 0 1 JJAF O=C1c2cc(ccc2-n2nccn2)CCCCc2ccc3cc(ccc3c2)N2CCCN1CC2 40874904 SZUIDOQANHQPGL-UHFFFAOYSA-N 451.574 4.652 0 1 JJAF CC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1 40933963 SGLOCIXOQYYXBE-UHFFFAOYSA-N 463.397 4.726 0 1 JJAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCc4cccs4)nc32)c1 42890535 LYNYVXYEWWSYMQ-UHFFFAOYSA-N 493.539 4.633 0 1 JJAF COc1ccc(CNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)cc1OC 45302275 UJVMEDLTJYDACF-UHFFFAOYSA-N 460.534 4.888 0 1 JJAF O=S(=O)(c1ccccc1)c1ccc(C2=NN3C(c4ccc(Br)cc4)=CS[C@H]3N2)cc1 49113603 LWGPCMSKXJDSRD-QFIPXVFZSA-N 498.427 4.878 0 1 JJAF O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCCCC1)c1csc(Nc2ccccc2)n1 82084650 RKEHFHORZADRHB-QFIPXVFZSA-N 480.659 4.931 0 1 JJAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCc3c(F)cccc3F)c2cc1OC 82129532 UNSLAZMRZLUSLK-JOCHJYFZSA-N 480.515 4.707 0 1 JJAF CC(=O)N1CCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc(F)cc3)n2)CC1 82164498 JQQKKNPFEHXMIK-UHFFFAOYSA-N 459.550 4.742 0 1 JJAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C[C@H]2C[C@@H]1C2(C)C 82197800 PZYPJPFZTYJYIY-XTIGPOKPSA-N 478.633 4.699 0 1 JJAF CC(=O)NCCn1c(-c2ccccc2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82222764 AEQRMGNXAVBNSG-UHFFFAOYSA-N 469.376 4.591 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccn3)[nH]c3ccc(Cl)cc23)c1 95556074 KRPMCEMPOCXATI-UHFFFAOYSA-N 467.978 4.638 0 1 JJAF CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 95587846 WQGJJYMTIOLVFI-BJKOFHAPSA-N 470.535 4.932 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95727647 AVFCLOVKAROERI-DYLHXGEVSA-N 481.612 4.530 0 1 JJAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccnc1)c1nnc(C)n1-2 96284853 FZHUYANULNIKTF-NRFANRHFSA-N 472.936 4.554 0 1 JJAF COc1ccc([C@H]2C[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3c3[nH]c4ccccc4c32)cc1 102983581 ALSNHYHZSIFBLT-OTNCWRBYSA-N 452.510 4.994 0 1 JJAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@@H](C(=O)N(CC)CC)c3ccc(O)cc3)CC2)c(F)c1 103227713 KTZOQKWRNKKNOI-AREMUKBSSA-N 498.643 4.638 0 1 JJAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](C(=O)NC(C)(C)C)N(C=O)Cc1ccc(F)cc1 113899759 IVDARKYVYLPDPR-JOCHJYFZSA-N 487.959 4.752 0 1 JJAF CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118936873 HQJSCXYJQVACQR-DOPPERGSSA-N 473.698 4.908 0 1 JJAF endogenous,in-man CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](N1CCCC1)CC2 140498184 ONKGNHMXPPKUMM-FTJBHMTQSA-N 491.097 4.785 0 1 JJAF CCN(CC)CCN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 198843495 TUJQCXRBGUFPAL-XMMPIXPASA-N 459.594 4.981 0 1 JJAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2[C@H]2CCCO2)n[nH]1 220794914 VBZDQAAZWZQAJG-RUZDIDTESA-N 455.562 4.832 0 1 JJAF COC(=O)c1ccc(-c2cnc3ncn([C@@H](C)c4c(F)cc5ncccc5c4F)c3n2)cc1F 222101082 MXEBEIURWAMTGV-LBPRGKRZSA-N 463.419 4.855 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 299887410 YUGIEWVPDZQRAO-JDPKWCEZSA-N 453.341 4.748 0 1 JJAF O=C(O)[C@H]1[C@H](c2nc3cnccc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010482 KSKDQNSIWXJFLJ-DDKUZNHOSA-N 461.947 4.588 0 1 JJAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4c(S)nc(S)nc4[nH]3)cs2)cc1 587013854 CCKXBFKEWJADMO-UHFFFAOYSA-N 472.621 4.992 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cncc(Br)c3[nH]2)CC1 587091653 LYXDNUJCQRZYEV-UHFFFAOYSA-N 479.297 4.526 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587138924 VZRNCIZFVMIXHV-UHFFFAOYSA-N 485.512 4.904 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(S)ccc3F)nc1-2 587141342 PRRJUXXEPMPJJK-UHFFFAOYSA-N 486.511 4.581 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(Br)cnc4[nH]3)cc2)cc1F 587147000 BJSLRQSMOVNMSS-UHFFFAOYSA-N 453.315 4.867 0 1 JJAF CC(C)Oc1cc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c2cc1Br 587235195 GJECHPFOTLKEAV-UHFFFAOYSA-N 466.376 4.976 0 1 JJAF COc1ccc(CCN2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587344869 OBRDKDLRCGPJDV-AREMUKBSSA-N 461.533 4.976 0 1 JJAF Cc1cc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C)c1O 587351837 JMFHRXZKQCRNPU-BVAGGSTKSA-N 450.462 4.973 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1sc(NC(=O)OC(C)(C)C)nc1Br)O2 587414263 SKUKKWCAKZGNEX-LBPRGKRZSA-N 454.346 4.850 0 1 JJAF COc1cc2c3c(c1)O[C@](COc1cccc(C(F)(F)F)c1)(CP(=O)(OC)OC)[C@@H](C2)C3=O 587422672 PTFQXGQJJVXHPK-LAUBAEHRSA-N 486.379 4.765 0 1 JJAF Cc1ccc([C@@]2(c3c(N)sc4c3CCS(=O)(=O)C4)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530569 FWAZYTPPFGEHBC-HHHXNRCGSA-N 493.650 4.897 0 1 JJAF CCOC(=O)N1CCN([C@@H](C)[C@@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587533899 YKKFPYYMPUBJQB-HFJWLAOPSA-N 468.619 4.650 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Cl)cc(Br)cc12 587539177 DHDHDMHYPUKDAG-HRAATJIYSA-N 472.678 4.617 0 1 JJAF Cc1cc(Br)cn2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc12 587544226 NGAIMUJXCPFOSN-NQIIRXRSSA-N 451.276 4.814 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(F)cc(I)cc1F 587567559 DOMVYJOHHRZPHF-XLIONFOSSA-N 480.204 4.978 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572988 UIJXRALDONPEDP-QFQXNSOFSA-N 475.428 4.601 0 1 JJAF O=C(O)CCC(=O)CC[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613705 PTKLXEHOZIXXCW-URXFXBBRSA-N 452.484 4.525 0 1 JJAF COC(=O)[C@]1(c2c[nH]c3ccc(Cl)cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587695154 IGHINIOUTPDQKB-FVINQWEUSA-N 451.723 4.674 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccc(Cl)cc2)(c2c[nH]c(C(N)=O)c2)N1 587703779 ZVMYEAUPAOKRSW-VERVWZFWSA-N 476.777 4.689 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)Nc3ccccn3)cc2)N1 587741823 IQIPUEGUUDZJBA-QKFKETGDSA-N 470.342 4.624 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)N1 587765203 ISVFOBGSRKTUDY-CJAUYULYSA-N 495.440 4.929 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(CC(=O)O)ccc12 587828801 PWXMWMFECSPKCE-CANCMXDXSA-N 480.333 4.586 0 1 JJAF Cc1cccc(CC[C@@]2(c3ccccc3C(F)(F)F)N[C@@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962714184 RGVQUJLCWOTTOY-RDGATRHJSA-N 471.523 4.839 0 1 JJAF COc1cccc([C@]2(c3ccccc3Br)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)n1 962717734 VNYVGBYKFSOPMW-AVRDEDQJSA-N 491.307 4.790 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cccc(Cl)c2)(c2cccc(CN3CC=CC3)c2)N1 962918497 IFQUPZMXTJCCOL-BDYUSTAISA-N 462.952 4.742 0 1 JJAF Cc1nc(-n2cccc2)sc1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962919595 BNKHJDIAVRFGJR-OFVILXPXSA-N 461.543 4.603 0 1 JJAF Cc1ccc([C@@]2(c3cc(Br)sc3N)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963018477 GCEXXUAZZLMUDG-QKFKETGDSA-N 468.420 4.746 0 1 JJAF NCCc1ccc([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1 963173307 KVDQVANRZDBJQO-SIKLNZKXSA-N 480.939 4.812 0 1 JJAF C[C@@]1(c2ccc(SCC(=O)O)cc2F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192658 PAMFRRISOJUYMA-LPHOPBHVSA-N 477.863 4.537 0 1 JJAF FC(F)(F)c1ccnc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)n1 1772628578 CMJQPSYKRIUXOR-UHFFFAOYSA-N 495.296 4.969 0 1 JJAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1 1857542908 UXKFZYJFJJRDRO-ZYDMAUNPSA-N 466.575 4.626 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21 1857564951 HOCDYFTYPBFXML-WVBUVRCRSA-N 496.834 4.927 0 1 JJAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@@H](CCc3ccccc3)C2)cc1 1857582967 ODPXXNZONUCHCT-QFIPXVFZSA-N 480.967 4.974 0 1 JJAF COc1ccc(C2=C(Oc3cc(OC)c(OC)c(OC)c3)c3ccc(OC)cc3[S@@]2=O)cc1 1857632685 UBWYRZFUJQGBAY-XIFFEERXSA-N 468.527 4.756 0 1 JJAF O=C1NC(=O)/C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)cc2)S1 1857654378 NXZLNOFRAVWWKY-FYJGNVAPSA-N 489.940 4.942 0 1 JJAF CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2cccc(Cl)c2)cc1 1857745539 WPMIAXAXGMVEMW-UHFFFAOYSA-N 453.951 4.670 0 1 JJAF CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356452605 WICPLUGATXMMSU-WMTXJRDZSA-N 490.627 4.885 0 1 JJAF CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356510758 KOYNICXFSFFIPU-IMANIDBLSA-N 452.591 4.589 0 1 JJAF CCCC(=O)OC[C@H](C)[C@@H]1CC=C(C)[C@@H]2C(=O)C[C@](C)(O)[C@H]3CC[C@](C)(OC(=O)CCC)[C@@H](O3)[C@H]12 2356829781 JBUTVKDHJGPOBF-YBHGAABTSA-N 492.653 4.538 0 1 JJAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCc1ccccc1F 769308 BOHXFEJGWZWRIU-LADGPHEKSA-N 452.913 4.938 0 1 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1ccc(OC)cc1)CC1(CCCCC1)O2 777555 CRTNDSGFYPOUBZ-ZJSXRUAMSA-N 452.595 4.512 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4081678 GICJAGOPEXUXJM-LSQMVHIFSA-N 464.949 4.680 0 1 JJAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2cc(F)ccc2N(Cc2ccc(Cl)cc2)C1=O 12358471 REUZLOGLHNBRJM-QFIPXVFZSA-N 469.896 4.870 0 1 JJAF Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)c3cc4c(C)nn(C)c4s3)CC2)n1 13238691 DAMRDFCUIXDNLW-UHFFFAOYSA-N 491.617 4.532 0 1 JJAF N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 25968178 XKTFBARBMJMPTK-RDGATRHJSA-N 496.438 4.760 0 1 JJAF c1ccc(Cn2c(NC3CCN(C[C@H]4COc5ccccc5O4)CC3)nc3ccccc32)cc1 29564265 WTFWNERLMFCDCM-QHCPKHFHSA-N 454.574 4.801 0 1 JJAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1cccc(F)c1)c1cccc(F)c1)C2 33990185 LSIKFTPNWMVDAC-AREMUKBSSA-N 483.467 4.623 0 1 JJAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 34581131 SLOJLKRVUQPACK-FPOVZHCZSA-N 456.550 4.665 0 1 JJAF CCOC(=O)c1oc2c(c1C)C(=O)C[C@H](CN1CCC(c3noc4cc(F)ccc34)CC1)C2 40862134 NSGGYUGNVVGXHF-HNNXBMFYSA-N 454.498 4.670 0 1 JJAF CN1CCCN(c2ccnc3cc4c(cc23)N(C(=O)c2ccc(Cl)c(Cl)c2)CC4)CC1 45323519 OLKMRHSLLWCJCE-UHFFFAOYSA-N 455.389 4.886 0 1 JJAF O=C(Nn1c(CCc2ccccc2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1 49033554 AXBOHNQOTHBMQB-UHFFFAOYSA-N 469.932 4.609 0 1 JJAF O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 49050806 FSZXXIKEXZAOLC-DQEYMECFSA-N 485.584 4.529 0 1 JJAF COc1cc2nc(N3CCc4ccccc4C3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119719 ONXYLZJLHOZYGK-UHFFFAOYSA-N 470.529 4.551 0 1 JJAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCCCc3ccccc3)ncnc21 82179968 ZWRUQMZJQWBZFF-UHFFFAOYSA-N 460.607 4.612 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1 82213734 AXUSBRWBEFFSAZ-NYTWJWRKSA-N 480.624 4.934 0 1 JJAF O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21 95573073 LVARUIZCDVXQRU-UHFFFAOYSA-N 465.496 4.798 0 1 JJAF COc1ncccc1C(=O)Nc1cccc(-c2nc3c(Nc4ccc(F)cc4)ncnc3[nH]2)c1 95604238 OHYRFIVIYYKLLO-UHFFFAOYSA-N 455.453 4.559 0 1 JJAF Cc1cc(Br)c(NC(=O)COC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c(Br)c1 102387903 SWVBWXLRSRCLAV-UPJWGTAASA-N 459.178 4.828 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2cccc(Cl)c2)cc1F 103200754 GXDAXUDSTGIOTJ-HXUWFJFHSA-N 460.962 4.860 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 103275067 KOXOIIRXFUOTEB-GOSISDBHSA-N 494.564 4.870 0 1 JJAF O[C@H](COc1ccc(Br)cc1)CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 103282202 RZBBKMIGRRDXRM-KRWDZBQOSA-N 474.317 4.751 0 1 JJAF O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N[C@H](c1ccccn1)C(F)(F)F 104487529 BCBRFDLCHZDEFE-JTHBVZDNSA-N 459.443 4.576 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2cccc(N)c2)C1 114098765 MGGZDSXKQYPODX-JOCHJYFZSA-N 486.056 4.980 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(F)c(C(F)(F)F)c1 146136504 FCEAJZFONMGLAC-IFXJQAMLSA-N 481.490 4.682 0 1 JJAF CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C5CCC5)cc4OC)c3)cnnc21 150112283 QZVVTUGVJFSMAN-UHFFFAOYSA-N 466.538 4.654 0 1 JJAF Cc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)n(C)n1 169710522 NVBQRCMJKQILJA-QFIPXVFZSA-N 460.559 4.974 0 1 JJAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2cccc(Cl)c2)[C@@H](C(=O)O)C(C)=N1 169727749 LIQVEBDPZWRFSM-FFLQPZBESA-N 483.948 4.729 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@]21N=C(N)N(Cc2ccccc2)C1=O 201237711 KBGREOXGBNCBTQ-DXIQOCIQSA-N 484.575 4.572 0 1 JJAF COc1cc(OC)cc(N(CCNC2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204171907 CZKFBZFMVHZPQK-UHFFFAOYSA-N 472.593 4.718 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1ccc(F)cc1 206782767 VSQINLRSQSHLAI-FQEVSTJZSA-N 476.913 4.683 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(F)c(Cl)c3F)cc2[nH]1 231549411 NFMZPJTZVRFJDD-QHCPKHFHSA-N 484.846 4.527 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2C=C(C)[C@@]2(C)C(=O)[C@@H](C)C(=O)[C@@]32C(=O)O)C1(C)C 261189038 YKIUZFVKQDNKDS-QDWHOBEFSA-N 458.595 4.602 0 1 JJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)[C@@H]2CCC[C@@H](N3CCCC3)[C@H]21 299831476 QBDNZJPBHCOONA-DGWZTRNLSA-N 487.475 4.661 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2cccc(Br)c2)cc1 299869681 VCKHCVGNBDETQK-JTHBVZDNSA-N 482.403 4.625 0 1 JJAF Cc1nn2c(COCc3cn(Cc4ccc(F)cc4)nn3)c(-c3ccc(Cl)cc3)nc2s1 473247078 ABSJIWVELRZXHB-UHFFFAOYSA-N 468.945 4.915 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc6c(c5O)CCCC6)[nH]c4c3)cc2)CC1 586898286 ODLAFCJRWAZEHA-UHFFFAOYSA-N 495.627 4.814 0 1 JJAF Ic1ccc(I)c(-c2nc3cnc4ccccc4c3[nH]2)c1 587179183 RHWISXIZMBJWNW-UHFFFAOYSA-N 497.077 4.987 0 1 JJAF O=C1c2ccc(O)cc2O[C@](c2ccc(-c3ccccc3)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587351173 IFGDQUPZYULOFB-NAKRPHOHSA-N 456.469 4.763 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587410589 YOIRFUXVCKBNKZ-MUXSNRJPSA-N 455.510 4.893 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](C)N1C(=O)c3ccccc3C1=O)CC2=O 587474187 CSJSXQOGURLXGO-UULLZXFKSA-N 455.510 4.890 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CNc3ccc(F)cc3F)c(=O)c3ccccc23)cc1OCC 587671713 QRYYNVJQTYOMSW-UHFFFAOYSA-N 479.483 4.891 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2cccc(Br)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587682640 USQUPJNGSWZUQO-XAAFQQQXSA-N 485.191 4.938 0 1 JJAF COc1cccc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587700368 AUHXQLDMJLYFNW-WLRWDXFRSA-N 460.265 4.896 0 1 JJAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587716136 INDVIJRBSZWJTO-WPCRTTGESA-N 482.243 4.579 0 1 JJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1C(N)=O 587749724 QGDKCAKNPRHRCW-LFPIHBKWSA-N 499.380 4.898 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3ccccc3nc2N2CCOCC2)N1 587769381 ARXFVHXZOYUCII-PEBXRYMYSA-N 456.359 4.597 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587772477 HQVZMVKJSJEBTB-GYCJOSAFSA-N 473.386 4.835 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587834971 URVTUWJZUKJQNH-JNDILOIQSA-N 468.322 4.678 0 1 JJAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587858009 NUSFTAYXFLPWDK-SAHAZLINSA-N 495.414 4.899 0 1 JJAF COc1cc(OC)cc([C@@]2(c3cccc(OC(C)=O)c3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1 962574383 USJUZKCBSVABAD-YRVHBCJASA-N 491.584 4.815 0 1 JJAF Brc1cccc([C@]2(c3ccc(C4OCCO4)s3)NCCc3nc4ccccn4c32)c1 962982730 JTINDWXVWKFOFI-HSZRJFAPSA-N 482.403 4.641 0 1 JJAF CN1C(=O)C[C@H]2CN[C@H](c3ccc(-c4ccc(S(=O)(=O)Nc5ccccc5)cc4)o3)c3cccc1c32 963015556 BRQLFCQQUXTDNY-VKGTZQKMSA-N 499.592 4.890 0 1 JJAF CN1C(=O)C[C@H]2CN[C@](c3ccc(F)cc3)(C3CCN(C(=O)OC(C)(C)C)CC3)c3cccc1c32 963018933 DAEMFNDYXUJILF-XDBZFTIUSA-N 479.596 4.770 0 1 JJAF Cc1nc(N2CCCCC2)sc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963183650 JRFCZHLAYOAMPT-BBRMVZONSA-N 459.921 4.802 0 1 JJAF NC(=O)Cc1ccc(N=c2[nH]nc(-c3ccccc3OCc3ccccn3)c3sccc23)c(F)c1 1857566106 HUMVRKWQRNLBMF-UHFFFAOYSA-N 485.544 4.665 0 1 JJAF COc1ccc(CNC(=O)c2cccc([C@H](C)Oc3ccnc(Nc4ncccn4)c3)c2)cc1OC 1857631063 DCVDIUDYOUIQBI-SFHVURJKSA-N 485.544 4.702 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Cc3nc4ccccc4s3)CC1)C2 1857646479 JVXPIPWTFAYEFM-IBGZPJMESA-N 478.614 4.582 0 1 JJAF CC(=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)[C@@H](C)C(C)C 2356733799 XWBSJQAHXPZQLU-QHKZPVTNSA-N 462.715 4.937 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4076273 BYKOJPAIQQVVJH-UCFCWBNQSA-N 487.358 4.944 0 1 JJAF Cc1cc(C)c2nc(N3CCC(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)CC3)sc2c1 9848300 QXRLLDBLDRJLAN-QGZVFWFLSA-N 451.592 4.778 0 1 JJAF CC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1 13738581 XMMAYOOSKOYKKV-CUYJMHBOSA-N 477.605 4.826 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCCCC1 15953504 YSKYLMZPKHKCIV-RDGATRHJSA-N 492.417 4.948 0 1 JJAF biogenic C[C@H](O)[C@@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927051 RFFDKCHSEPZTDT-IDISGSTGSA-N 466.572 4.811 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)c1ccccc1 26265613 AHUUXXQRZHSHAO-HSZRJFAPSA-N 472.541 4.948 0 1 JJAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccncc3)C3CCN(Cc4ccccc4)CC3)cc21 28237691 FVFPSYPKLMFTLA-JXMROGBWSA-N 480.612 4.702 0 1 JJAF Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccn1 28529893 KLQRCGQZHOHLSO-UHFFFAOYSA-N 475.980 4.938 0 1 JJAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccc(C)cc2)=NN1 29204958 FWBGJOHWVMJMMP-UHFFFAOYSA-N 460.404 4.713 0 1 JJAF Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1 34802755 SAMCEVLBPWDZMX-UHFFFAOYSA-N 495.591 4.733 0 1 JJAF COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2sc(C)nc2C)cn1 40393174 GXUBIKBCGUCDQR-UHFFFAOYSA-N 480.615 4.929 0 1 JJAF C=C(SCCNC(=O)NCCCCCCNC(=O)NCCSc1ccccc1O)/C(C)=C\C 40767362 ULKHGRVYGZOLHV-PVOVUMCXSA-N 494.727 4.856 0 1 JJAF CCCCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 43553256 XTDRFVZVOBXRFH-JANYQERESA-N 471.667 4.799 0 1 JJAF biogenic O=C(Nc1ccc(Cl)cc1)N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1 45227761 VQNBUGHIAAWOPC-DEOSSOPVSA-N 471.045 4.991 0 1 JJAF FC(F)(F)c1nc2c(N3CCN(Cc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1 45498175 BEQHOOCNSMRQCI-UHFFFAOYSA-N 468.405 4.799 0 1 JJAF Cc1nc(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)sc1C(C)C 49807739 KAEBSINJRWJYCG-IBGZPJMESA-N 450.626 4.517 0 1 JJAF N=C(N)Nc1ccccc1CN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 66075930 DHDCTACHRYWDSA-SANMLTNESA-N 473.580 4.987 0 1 JJAF O=C(NCC[C@@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 71318663 VIHBCLOGDPFGGP-QGZVFWFLSA-N 463.384 4.755 0 1 JJAF O=C(c1ccc(C(F)(F)F)cc1)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1 72101558 YNHNGLYRGYYBGX-QFIPXVFZSA-N 476.449 4.757 0 1 JJAF CC[C@H]1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1 73161639 YFIOLYLOWBMXCB-OAQYLSRUSA-N 485.606 4.544 0 1 JJAF CCN(CC)CCCNc1nc(NCc2c(F)cccc2F)c2cc(OC)c(OC)cc2n1 82137219 SUONLLOKNWEABV-UHFFFAOYSA-N 459.541 4.681 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198499 IHAJJUQYWDSMLR-PCWWUVHHSA-N 472.670 4.657 0 1 JJAF CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1C 84636084 KZRULMBNWRZHON-UHFFFAOYSA-N 467.570 4.979 0 1 JJAF CC(C)(CN1C(=O)c2ccccc2[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccccn1 95557159 UFLHOUABHDPNNS-QFIPXVFZSA-N 483.490 4.771 0 1 JJAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)O2 95699218 OBXNPYXUJUBKOK-BERHBOFZSA-N 479.665 4.789 0 1 JJAF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](O)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 96086216 NOYVDDIWMWHGKL-FENDIVEOSA-N 474.682 4.931 0 1 JJAF COc1ccccc1-n1c(-c2sc(N3CCNCC3)nc2-c2ccccc2)nc2ccccc2c1=O 98084255 DGANWWGVLTUEMP-UHFFFAOYSA-N 495.608 4.594 0 1 JJAF O=C1CCC(c2ccc(Cl)cc2)=NN1c1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1 103208533 GMAKMXLHCDDFIA-UHFFFAOYSA-N 499.017 4.546 0 1 JJAF COC(=O)C1(NS(=O)(=O)c2ccc(Nc3ccc(Cl)cc3Cl)cc2C(F)(F)F)CC1 145680847 JSLNVGCXCYISCR-UHFFFAOYSA-N 483.295 4.740 0 1 JJAF CN1CC[C@H](c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2C2CC(F)(F)C2)CC1=O 146488562 IOTWZAIBEQSZGZ-NSHDSACASA-N 453.415 4.751 0 1 JJAF COc1nc2c(cc1S(=O)(=O)c1ccccc1)CCc1c-2cnn1-c1cccc(Cl)c1 473083275 NRFFVDPKIZYNFM-UHFFFAOYSA-N 451.935 4.528 0 1 JJAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 586951511 PNBSYOKEBLNKNC-UHFFFAOYSA-N 461.168 4.740 0 1 JJAF Cn1cc(-c2ncc(-c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)s2)cn1 587020871 CEOULEPAZIKTCF-UHFFFAOYSA-N 470.967 4.541 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C[C@H]2CCCC[C@H]21 587026698 MDBKANMUIZJAKF-YUELXQCFSA-N 463.376 4.996 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C(=O)N(CCc4ccccc4)c4ccc(Br)cc41)[C@@H](C2)C3=O 587419138 SRWJVSGKYPSPBR-FNZWTVRRSA-N 490.353 4.690 0 1 JJAF CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441945 VRBYRYJATSMEOX-JIPXPUAJSA-N 466.530 4.645 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581588 IDXKADDPZHBVAN-OMRWSRCMSA-N 487.552 4.568 0 1 JJAF COCOc1ccc([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587586298 KEQMDAYHXFQVJM-RPLLCQBOSA-N 455.466 4.675 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588850 SNWIWZZVZSNJDY-AMGIVPHBSA-N 495.491 4.822 0 1 JJAF CCOc1ccc(-c2nn(C(=S)NCCc3ccccc3)c(=O)c3ccccc23)cc1OCC 587671599 UXJDSSGAYMNZKM-UHFFFAOYSA-N 473.598 4.826 0 1 JJAF C[C@H](Oc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br)C(=O)O 587676654 IANVELRKHJOUAR-AUSHCKSDSA-N 487.163 4.826 0 1 JJAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587705852 NSSGYERDLXNBGZ-XTZNXHDOSA-N 462.285 4.678 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OCc3ccccc3)C[C@H]2F)N1 587736477 ARGYBXOLIRNRSM-JEWAVWJGSA-N 465.338 4.698 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(I)cc2)N1 587737052 CQCRXVZITSAUGA-QGHHPUGFSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)c(I)c2)N1 587738467 OOXSWTFFNIEZLI-XLFHBGCDSA-N 476.127 4.696 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587839818 IRPOPDVVSNZZIF-NYHFZMIOSA-N 477.399 4.733 0 1 JJAF Cc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2C1CCOCC1 653708649 DOJBHOUAUWAGOD-UHFFFAOYSA-N 487.597 4.746 0 1 JJAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)nc(-c2ccccc2)n1CC(=O)O 653723586 GRMUEFKLWSWFHD-UHFFFAOYSA-N 464.518 4.506 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@@]12C=CN(C1CC1)C(=O)[C@H]2Cc1ccc(F)cc1 962374169 OKQMTFILPNRRGI-SHQCIBLASA-N 461.606 4.857 0 1 JJAF Cc1cccc(NC(=O)[C@@H]2C(=O)N3CCCc4cccc(c43)[C@]23NCCc2ccc(F)c(C)c23)c1C 962379942 VVDFEECKWQZPTB-PDDLMNHVSA-N 483.587 4.688 0 1 JJAF CC1=COc2ccc(Br)cc2[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962643221 PQETWWUHHCVJTF-BJKOFHAPSA-N 465.347 4.636 0 1 JJAF O=C(O)c1ccccc1[C@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962767689 QCCNIEZVFYQVNB-NFBKMPQASA-N 461.386 4.601 0 1 JJAF CCOC(=O)c1cccc([C@@]2(c3ccc(Cl)nc3)NCCc3cnc4c(OC)cccc4c32)c1 963056062 KWFNFUZHTYFNOP-MHZLTWQESA-N 473.960 4.906 0 1 JJAF O=c1c2cc(F)c(N3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O 1772644271 HIHRBVRCNORIJN-KGENOOAVSA-N 499.542 4.601 0 1 JJAF CCCN1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1I 1911573432 ZTQPQHUFPNPQGW-SFHVURJKSA-N 485.163 4.807 0 1 JJAF Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccnc2ccccc12)N(CCN(C)C)Cc1ccccc1 95571168 AHKCLEFDKBUQSD-GDLZYMKVSA-N 491.643 4.981 0 3 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2OC)cc1OC 772791 HRGJQAGMWLSJKK-AHWVRZQESA-N 494.975 4.817 0 1 JJAF Cc1cccc(NC(=S)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 2492022 FMKCOEAWXURRIK-FPOVZHCZSA-N 453.608 4.574 0 1 JJAF CCOc1ccc(NC(=O)[C@@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1 8594694 ZKEFKTVLHLONEN-HXUWFJFHSA-N 470.577 4.686 0 1 JJAF CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccccc3)cc2)C1 26659763 JPVMOULOIVQPAA-IZZNHLLZSA-N 476.020 4.622 0 1 JJAF CCCC[C@]1(CC)CS(=O)(=O)c2ccc([C@@H]3CCNC3)cc2[C@@H](c2ccc(F)cc2)[C@H]1O 28526396 XRFXAXTZPNTOEH-XTKIHQQCSA-N 459.627 4.769 0 1 JJAF COc1cc2cc[n+](C)c(CCCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC 28712417 DFHSVQGNICZCBC-UHFFFAOYSA-N 476.617 4.632 0 1 JJAF NC(=O)c1ccc2[nH]c(-c3ccc(OCC[C@@H]4CCCCN4C(=O)c4ccccc4)cc3)nc2c1 28961006 HSAMVNWYINTDFJ-QFIPXVFZSA-N 468.557 4.793 0 1 JJAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2ccc(O)cc12 29475858 ZIICTVPXFRTRFH-UHFFFAOYSA-N 451.534 4.989 0 1 JJAF NC(=O)CNC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 36324342 CRYGFTHBEMRCNH-LRQRDZAKSA-N 474.445 4.878 0 1 JJAF CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)Nc1cccc(-c2ccccc2)c1 36338705 PFZFRKQHHZWYNL-UIOOFZCWSA-N 463.622 4.801 0 1 JJAF O=S(=O)(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccc2cnccc12 38452637 DXLZWBFEAYELLQ-UHFFFAOYSA-N 454.515 4.631 0 1 JJAF CNC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40394473 BRLXUPIHNDAEAI-HNNXBMFYSA-N 469.408 4.614 0 1 JJAF COc1cc2nc(N3CCC(N4CCC[C@H](CO)C4)CC3)nc(-c3ccc(Cl)cc3)c2cc1OC 40430276 LNXSUUCBIPMUEJ-SFHVURJKSA-N 497.039 4.641 0 1 JJAF Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cc(Cl)ccc3Cl)CC2)c(C)c1 40897007 VWTGKOWCPYQWML-UHFFFAOYSA-N 469.434 4.636 0 1 JJAF O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 45201710 PPLKFSZLXIYFIY-OAQYLSRUSA-N 451.368 4.592 0 1 JJAF NCCCCCC(=O)Nc1ccc(OCCCN)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 45339866 YTPCKVBAGVFSDF-UHFFFAOYSA-N 490.604 4.916 0 1 JJAF C[C@@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2CCN1CCCCC1)c1ccccc1 82187838 UISFGUBMJASLGO-FQEVSTJZSA-N 456.594 4.900 0 1 JJAF CSCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C 82220227 FZQNWORZZNZSSY-DHIUTWEWSA-N 499.677 4.699 0 1 JJAF CN(C(=O)c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)C1CCCCCC1 84587703 POWXSIYNHSGPLN-UHFFFAOYSA-N 475.998 4.871 0 1 JJAF O=C(CCN1CCCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 84619841 GTZPETIHTNXEIH-KNTRCKAVSA-N 462.981 4.809 0 1 JJAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2Cc1ccccc1C 89646637 OZEKSHNBMDIPKA-MLNNCEHLSA-N 475.370 4.909 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1cccc(Cl)c1)N1CCCCC1 100705722 PALHTHZXIBJMLI-UHFFFAOYSA-N 452.967 4.989 0 1 JJAF CN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccc(C(F)(F)F)cc5)cn4)ccc(c23)C1=O 103230291 XMJUCNLKPMNVFH-UHFFFAOYSA-N 478.474 4.869 0 1 JJAF CCc1nn(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)c(CC)c1CC(=O)O 168938193 SWZSGWKCDRSKIF-UHFFFAOYSA-N 455.558 4.767 0 1 JJAF Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12 169703448 FUZCCXWEORTUHF-GRGXKFILSA-N 492.583 4.758 0 1 JJAF C[C@H](NC(=O)c1cnsc1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709483 DLIORKSJEXQBAM-KSSFIOAISA-N 462.497 4.706 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@@](CCc3csc(N)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169716942 NTMPKRLXHJNURV-OFVILXPXSA-N 490.691 4.828 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 169720804 IXEZWGGNIPHDEY-PKTZIBPZSA-N 468.388 4.850 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cccc(F)c1 206944693 RFTNSYMSKCQXLQ-HXUWFJFHSA-N 476.913 4.683 0 1 JJAF O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 218207609 OJZOATKRUUBXBM-SNAWJCMRSA-N 481.959 4.933 0 1 JJAF COc1cc(F)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219354572 QJELWMWTMJODCA-UHFFFAOYSA-N 488.489 4.858 0 1 JJAF CCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(OC)c3nnc(C)n3c1)C2=O 220339489 ZKVURPUQVABYSC-OAQYLSRUSA-N 462.941 4.543 0 1 JJAF C[C@H](C[C@@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CCC(=O)C5(C)C 255255523 OQFWMRFNDHLOCN-REVKDAAWSA-N 486.693 4.877 0 1 JJAF C[C@H]1CC[C@H](NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 299837476 OQDZSZKZKROAOU-QUWSVYMGSA-N 472.358 4.655 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299875917 DTCMLPQCSXICLL-LCLNQBQFSA-N 460.574 4.854 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587040945 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455.327 4.702 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587798395 VNCFFLHIRCVVGG-LAJNKCICSA-N 483.341 4.636 0 1 JJAF CSc1ncc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Nc2ccccc2)n1 587843894 KAOXQIDIJKUSSU-CWTRNNRKSA-N 459.388 5.467 0 1 JJAF CCCCOc1ccc(C(=O)NCC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587862363 LLLIWFBKZHHWSK-UHFFFAOYSA-N 475.467 4.827 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 587863933 SZUALYKCQOKNBI-AWEZNQCLSA-N 453.461 4.865 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 587870069 VEEMGDKUEPYIIN-SFHVURJKSA-N 488.466 4.662 0 1 JJAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)c1ccsc1CCN2Cc1ccco1 962704108 IMVOYGNIVRNIEU-DVECYGJZSA-N 460.596 4.557 0 1 JJAF O=C(C[C@@]1(c2cccc(OCc3ccc(F)cc3)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21)C1CC1 962897553 KWWWRYVSHFZVPC-LSYYVWMOSA-N 477.507 4.756 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1ccc(N)cc1)(c1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963144432 SKRXVPRPQBVICL-PMERELPUSA-N 497.570 4.998 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(CF)nc2)c1 1772571125 CCOWODSAVFJFEA-HNNXBMFYSA-N 490.457 4.583 0 1 JJAF CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2Cl)s1 1911581809 GOICZWUXCAHFMF-UHFFFAOYSA-N 456.984 4.732 0 1 JJAF CC[C@@H]1CC[C@H](c2cc[nH]c2)[C@H]([C@H](CC(=O)CCc2cc(OC)c(O)cc2CNC)OC(C)=O)C1 2356355827 HMKNHALGWYDDPS-QJALSUSISA-N 484.637 4.882 0 1 JJAF C=CC(C)=CC[C@]1(C)[C@H](C)[C@H](OC(=O)CCC)C[C@]23C(=C[C@H](OC)C[C@H]12)C(=O)O[C@@H]3OC(C)=O 2356534297 JSWBVYDAGNPQEZ-SKSQFQNHSA-N 474.594 4.661 0 1 JJAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(-c3ccccc3)cc2)C1 4056020 IRVLTFZGQICYKJ-OBDYRVMHSA-N 487.987 4.836 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4079824 BCXBCAMLHYKHNA-VPUSJEBWSA-N 457.574 4.820 0 1 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)c1OC 4295902 UJSDJQFMCDCZEY-WIOPSUGQSA-N 482.939 4.947 0 1 JJAF O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 25982909 GMWYRWYOPACUFK-VWLOTQADSA-N 472.614 4.622 0 1 JJAF COc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Br)cc3)CC2)CC1 28341223 JRCIEMCHEDOLEU-UHFFFAOYSA-N 485.466 4.946 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1Cc1ccccc1 28824485 SBYJHVGMTXPAPN-QFIPXVFZSA-N 487.604 4.585 0 1 JJAF CCOC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)c1ccc(-c2nc(N)sc2CC(C)C)o1 29055139 HOOCGGFHDGMWKY-PBNKOMEISA-N 477.523 4.622 0 1 JJAF Cc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 29135750 LJMMAXXYHXNERX-GOTSBHOMSA-N 475.555 4.578 0 1 JJAF CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1 38211519 HXKDSNZJKHAINQ-UHFFFAOYSA-N 482.430 4.605 0 1 JJAF CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2C)C1 38270130 NMYCPGLFRHGTSV-VUHNXCBZSA-N 481.603 4.564 0 1 JJAF CCN(CC)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553296 DXNCOLBKKDUNFM-YMJLIAMPSA-N 462.681 4.546 0 1 JJAF biogenic O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1cc(Cl)cc(Cl)c1 45496506 ZTWXPLHAUFKZRJ-UHFFFAOYSA-N 489.336 4.831 0 1 JJAF Cc1ccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2Cl)cc1 71281617 KLZKXMRKMKRULF-UHFFFAOYSA-N 478.961 4.896 0 1 JJAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144508 JVHRLWJFCQEKPZ-UHFFFAOYSA-N 476.577 4.654 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NCC2CCCCC2)nc1-c1cccc(C)c1 82145531 YWSYBLMMZOBSGN-UHFFFAOYSA-N 468.642 4.959 0 1 JJAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181289 SXJITZRTUYJVIV-UHFFFAOYSA-N 466.998 4.833 0 1 JJAF CC(C)(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1 88385416 OFTFVGGLZNKFEV-UHFFFAOYSA-N 472.607 4.563 0 1 JJAF COc1cc(C)cc(OC)c1-c1csc2c(N(CC3CC3)C[C@@H]3CCOC3)c(OC)nn12 96172550 OJKPQJPRNZSELB-KRWDZBQOSA-N 457.596 4.650 0 1 JJAF O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCCO 103252274 UXQHBETZKUXWDU-UHFFFAOYSA-N 458.493 4.937 0 1 JJAF CC(=O)N1CCCc2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc3n2C)C1 115008975 USFBGKURONRFAX-UHFFFAOYSA-N 480.490 4.705 0 1 JJAF C[C@@H](CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 147097184 RTLBWSTYHWYGOI-KXBFYZLASA-N 453.533 4.582 0 1 JJAF in-vitro COCCC(=O)Nc1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 204095311 QURAZZHNEUDZTI-UHFFFAOYSA-N 488.947 4.590 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1c(F)cccc1F 206793781 KTKWFCIULURSDI-FQEVSTJZSA-N 494.903 4.822 0 1 JJAF CCN(C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4cc5sc(=O)[nH]c5cc4OC)c23)C1)C(C)C 207088620 UWXSSPFTESXSOS-CYBMUJFWSA-N 497.646 4.708 0 1 JJAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4C[C@@H](C2)C(F)(F)[C@@H](C4)C3)cc1F 225250336 ADMLHCZRKYFTCM-QLNBSQDASA-N 483.552 4.766 0 1 JJAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]1CC3 255251802 OEIWNDFVSHLYGG-KYXMUOHLSA-N 492.741 4.586 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 299861426 LJBUMSGFXZINOC-UHFFFAOYSA-N 467.451 4.880 0 1 JJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4c(S)nc(S)nc4[nH]3)c(=O)oc2c1C 586919037 XMVVJYHPKWBTKU-UHFFFAOYSA-N 454.577 4.589 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 586944378 PCWRIYMNOHQWIQ-UHFFFAOYSA-N 498.374 4.853 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cnc(Br)cc4[nH]3)cc2)c1C 586946571 AKLXQCMGFOORRW-UHFFFAOYSA-N 457.353 4.805 0 1 JJAF CCCCCOc1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2cc1Br 586950423 VVKNBHGQRXZVSB-UHFFFAOYSA-N 466.401 4.857 0 1 JJAF O=S(=O)(Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950975 OYHQEYPCFCZPNJ-UHFFFAOYSA-N 489.470 4.544 0 1 JJAF COC(=O)c1cc2nc(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)[nH]c2cc1OC 587130916 TWBYAZYAXSJHED-UHFFFAOYSA-N 479.443 4.575 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 587170652 SQPYRSKECRMDTF-UHFFFAOYSA-N 465.915 4.671 0 1 JJAF CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)c1ccc(C)cc1 587216681 JNJGBTUKQVUWPE-JOCHJYFZSA-N 482.993 4.745 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@H]2CCCO[C@H]2C1(C)C 587239951 PIMLKUMSHVDTBC-KDWQMIOLSA-N 475.899 4.532 0 1 JJAF CC(C)(C)OC(=O)NC[C@]1(Cc2ccncc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341155 WOFGQCJYRUCKAP-HOFKKMOUSA-N 478.520 4.791 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353399 YYKNUOYVMBUCMM-LEAFIULHSA-N 492.499 4.707 0 1 JJAF O=C(Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21)NCc1ccco1 587577413 NIOSZUFIOPMSFI-WNJJXGMVSA-N 494.503 4.959 0 1 JJAF CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1 653863950 ITIUSBGOKOUQFX-UHFFFAOYSA-N 492.812 4.864 0 1 JJAF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962893799 GGNCFSGDGKXMTI-YPWPLLCKSA-N 453.598 4.944 0 1 JJAF CCOC(=O)CC[C@@]1(c2cc(C)cc(C)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927474 VOKKPWNXLLADEP-WNJJXGMVSA-N 489.568 4.987 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CSc2nnc(-c3cnn(-c4ccccc4)c3N)o2)N1 962962311 UQIWIXNJCIFRGR-AKJBCIBTSA-N 485.617 4.918 0 1 JJAF COc1ccc(OC)c(C2=C[C@]3(N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c3ccccc3O2)c1 962966283 LVUKYEAAWRAXOH-BCHFMIIMSA-N 499.897 4.911 0 1 JJAF COc1ccc2c(c1OC)[C@](CC(=O)c1ccco1)(C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963140054 MHRQMHYKZDBYQQ-XMMPIXPASA-N 488.462 4.608 0 1 JJAF Cn1c([C@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc2cc(Cl)ccc21 963188465 WRDLANALDIJMDQ-BFUOFWGJSA-N 458.267 4.761 0 1 JJAF CCn1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(C(C)C)n1 963450413 UIYZZCSBQOWBLI-DHLKQENFSA-N 456.546 4.749 0 1 JJAF COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963467709 GKOPANXDRXVXAB-OFVILXPXSA-N 458.514 4.554 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccnn1C1CCCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796745 TUOQHCRAFUOSTC-HHHXNRCGSA-N 498.583 4.854 0 1 JJAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1cc(C(F)(F)F)ccc1F 1857618491 NHMORYWWXQULAM-UHFFFAOYSA-N 499.468 4.669 0 1 JJAF COc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(F)(F)F)cc3)nn2)c1 1857618811 VSGZDGPUGLWYRW-UHFFFAOYSA-N 489.475 4.803 0 1 JJAF CC(C)COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 1857638757 KOBGQJCTWTYITP-UHFFFAOYSA-N 475.636 4.929 0 1 JJAF CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccc(F)cc34)n2)c(OC)cc1F 1911584811 QOLPXWZZCOBIHS-UHFFFAOYSA-N 481.503 4.860 0 1 JJAF CC1(C)O[C@H]2CC[C@@](C)(O)[C@@H](CC[C@H]3C(CO)=CC[C@H]4[C@@H](CC[C@]4(C)O)C3(C)C)[C@]2(C)CC[C@H]1O 2356587051 WWNUXCFWCRMYCN-FAWAEZSPSA-N 492.741 4.994 0 1 JJAF CC1(C)CCc2ccc(CC3=C(O)C(=Cc4ccc5c(c4)O[C@H](C(C)(C)O)C5)OC3=O)cc2O1 2356831889 JSOGGZLAEKFENK-DEOSSOPVSA-N 462.542 4.817 0 1 JJAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1c2ccccc2C=Cc2ccccc21 199475430 XEOUSENETDGXRC-UHFFFAOYSA-N 479.584 4.998 0 3 JJAF O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2C1CCCCC1 6005204 CWFHEWNGCJWWRW-KLJDGLGGSA-N 466.585 4.765 0 1 JJAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(C(F)(F)F)c1S)CC(C)C 13888807 NTHQBGHXUNFFKL-NQIIRXRSSA-N 496.595 4.681 0 1 JJAF COc1c(O)c(-c2ccc(O)cc2)c(OC(=O)Cc2ccccc2)c(O)c1-c1ccc(O)cc1 14721732 GGGDFTVXSIUASA-UHFFFAOYSA-N 458.466 5.000 0 1 JJAF biogenic COc1ccccc1CNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 15959348 GMKZCYMRWMWOBR-BXKMTCNYSA-N 494.551 4.561 0 1 JJAF biogenic O=C(O)[C@@H](OCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 26644215 PQAPWPWSTXNXTL-UIOOFZCWSA-N 464.993 4.890 0 1 JJAF O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl 28978776 PMKNVYUBESXINP-QHCPKHFHSA-N 498.410 4.746 0 1 JJAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1 29039407 VIJXUIGGXKXKQZ-JCTONOIOSA-N 459.993 4.561 0 1 JJAF O=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 29409574 MUXVVHHGPZKOAK-UHFFFAOYSA-N 470.497 4.786 0 1 JJAF Cc1ccc(-c2nn(CCCCN3CCN(c4ccccc4)CC3)c(=O)c3ccccc23)cc1 34801008 UNXKWKNLFXIRMK-UHFFFAOYSA-N 452.602 4.974 0 1 JJAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1 71316567 VPIPMVMIKZKSSD-UHFFFAOYSA-N 455.967 4.502 0 1 JJAF CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl 82154349 LPEXJBNSYKHUDJ-UHFFFAOYSA-N 474.454 4.930 0 1 JJAF COc1ccccc1CCNc1ncc(C(=O)N2CCOCC2)c(-c2ccc(-c3ccccc3)cc2)n1 82160018 RFGSXFQBCBCMDJ-UHFFFAOYSA-N 494.595 4.946 0 1 JJAF COc1cc2c(c(OCc3ccccc3F)c1OC)C(=O)[C@@H]1[C@H]2Nc2ccccc2[C@@H]1C(=O)O 95586754 WPTFLNHZVLOYQT-BVSLBCMMSA-N 463.461 4.569 0 1 JJAF COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12 96169759 IUMBOHCPAQFZND-UHFFFAOYSA-N 482.510 4.919 0 1 JJAF CCC1C[C@H]2C(=O)[C@H](C1)[C@H](c1cc(OC)c(OC)c(OC)c1)N[C@@H]2c1cc(OC)c(OC)c(OC)c1 102997095 RLXUUUQZGCNZSM-CHJMHDJKSA-N 499.604 4.745 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccc5ccccc5c4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 103018661 ZSXCQUHBSATCCZ-WAKBFPNISA-N 483.608 4.695 0 1 JJAF COc1cc(C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnc(C)c1 103226702 ORZBMDGYCHPFQY-UHFFFAOYSA-N 472.511 4.603 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccc2c1OCC2 114099670 TYDAFIIHYGCPNJ-IBGZPJMESA-N 487.040 4.847 0 1 JJAF Cc1cc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 116589156 WOIUNXWLAHJGPB-ACJLOTCBSA-N 450.482 4.567 0 1 JJAF Cn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1[C@H]2C[C@]2(C)C[C@H]1c1c(c3ccccc3n(C)c1=O)O2 169422599 DUHDIWSVGBLULV-WXHDLZQNSA-N 482.580 4.990 0 1 JJAF CC(C)(C)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 169697068 ZZJDFRAENYUPMH-WZJNIGMMSA-N 490.692 4.815 0 1 JJAF CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(Cl)cc1 207089527 XWFPRLMZQYWIME-UHFFFAOYSA-N 462.955 4.658 0 1 JJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)N(C(=O)c3ccco3)C2)c1 299886047 WMHOCSIJTJUENR-IRWBNITKSA-N 480.605 4.515 0 1 JJAF CN(C)/C=C1/c2nc3ccc(O)c4c3c(c2CCN1C(=O)OC(C)(C)C)-c1ccccc1C4=O 586987752 FIJKFNANCIDYPW-RGEXLXHISA-N 457.530 4.805 0 1 JJAF N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C[C@@H]1c1ccccc1F 587153874 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Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C 1857645470 AGMAPYKKSIMHTM-UHFFFAOYSA-N 486.018 4.988 0 1 JJAF OC[C@@H](NCCCCCCOCCCCc1ccccc1)c1ccc(O)c2nc(O)ccc12 1857656148 ABARJLSHDALLBS-XMMPIXPASA-N 452.595 4.869 0 1 JJAF CC1(C)C[C@H](O)[C@@]23CO[C@@]4(CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(CO)[C@@H]6CC[C@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 2356466114 UBSZZAWQZGSBHF-GXQHVSSXSA-N 488.709 4.504 0 1 JJAF C[C@H](CCC(=O)N(C)CCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356838991 MFDHSRQWKNAICJ-CRVRFEJESA-N 497.742 4.769 0 1 JJAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2cc3ccccc3o2)c2nnnn2Cc2ccccc2)CC1 95600561 GDIKOOOMSPIDKN-PTIDKISKSA-N 490.611 4.888 0 3 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC1(CCCCC1)O2 776729 VECKRVCDWKHARR-UPVQGACJSA-N 495.689 4.720 0 1 JJAF CCCCCOc1ccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 1897525 JVGQHVWBCMJEML-YADHBBJMSA-N 450.491 4.610 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2)cc1OC 4211237 WZKAYDHYHYETCM-UKILVPOCSA-N 464.949 4.808 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)cc1OC 4296270 DFISNTKKWZDKSB-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF O=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccccc1)c1ccc(F)cc1)CC2 27710419 LWUCVNFPRSGHJN-UHFFFAOYSA-N 458.581 4.782 0 1 JJAF CN(C)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28240600 XKWQQRAELCFIKN-RUZDIDTESA-N 454.549 4.664 0 1 JJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@](CO)(CCCCNCCc1ccccn1)[C@@H]2O 28397103 SLZHLPJOCFLASH-IUGZAPLBSA-N 478.677 4.595 0 1 JJAF in-vivo CCCCO[C@H]1Oc2ccc([C@@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O 28562969 SAAVAMVWOQJINW-RDGATRHJSA-N 483.952 4.633 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)O)cc1 29412204 HOLZDDPAUNSDQY-UHFFFAOYSA-N 466.534 4.955 0 1 JJAF O=C(c1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O 36270594 QQOASLXUOYHQBH-UHFFFAOYSA-N 459.565 4.543 0 1 JJAF COc1ccc(NC(=O)N[C@@H]2CCN(CCCOc3ccnc4cc(Cl)ccc34)C2)cc1OC 45189157 DAABLWCJYWKJAG-LJQANCHMSA-N 484.984 4.570 0 1 JJAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NC3CCCCC3)c2cc1OC 82119558 UEJQIHUWNMDDOZ-IBGZPJMESA-N 456.587 4.702 0 1 JJAF COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OC)c1O 85595747 JVZRELZUOSHMKG-SFTDATJTSA-N 474.594 4.504 0 1 JJAF biogenic,in-vitro CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95692122 ZYUAJIZJWFLNII-FYQCMVGJSA-N 499.696 4.812 0 1 JJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccc3cnccc23)C1=O 96273461 AELUCPYKHGUANU-ACSYHNTCSA-N 479.536 4.573 0 1 JJAF CN(C(=O)CCc1ccccc1)[C@H]1CC[C@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1 101503959 NPBSNTUICXFOJZ-AWJLRTIGSA-N 458.646 4.932 0 1 JJAF CCC(=O)c1ccc(OC[C@@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103286321 IYNBSOHTNRBOED-IBGZPJMESA-N 451.485 4.581 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)[C@@H]1CC[C@@H](C2)N1 113219045 WSPSSCWJQMVPSM-JXFKEZNVSA-N 450.464 4.759 0 1 JJAF C[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/C[C@@](C)(O)CC1CCCCC1 114922671 VDUNEFVYKGXIEE-BKFFNFJXSA-N 468.641 4.810 0 1 JJAF O=C(Nc1ccccc1Oc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCNC2)c1O 115475470 RPNXJDDPJUHEGW-INIZCTEOSA-N 487.965 4.618 0 1 JJAF CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 119309115 KOYNICXFSFFIPU-MXKUFHJFSA-N 452.591 4.589 0 1 JJAF in-man COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CN(C(=O)/C=C/Cl)C1 141663173 JHHXDFLVZIQGAE-SNAWJCMRSA-N 481.286 4.656 0 1 JJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCC(=O)NO 145784187 QXBAZTKXGPJAER-UHFFFAOYSA-N 450.923 4.942 0 1 JJAF COc1ncc(-c2cc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(C2CCOCC2)C3=O)c(OC)n1 205987254 FHLPGBPCEZAARR-JOCHJYFZSA-N 496.995 4.921 0 1 JJAF CC(C)(C)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1 215848723 WVYXHIHDEUSURN-UHFFFAOYSA-N 470.577 4.503 0 1 JJAF C[C@H]1CN(c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1 220194512 KTYPXYDRNKHYHU-LBPRGKRZSA-N 480.493 4.753 0 1 JJAF Cc1cc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)OC(C)(C)C)n3)n2)ccc1F 226089035 DCYDNMBZDQIZKQ-HDMKZQKVSA-N 484.532 4.676 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccc(Br)cc2)cc1 299859264 FRIQYXIBHOGFRY-FYYLOGMGSA-N 482.403 4.625 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586945578 JGGBSBYQJOYJDN-CYBMUJFWSA-N 473.904 4.668 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cnc(C)c(Br)c3C)nc2c1 586978709 CQRUPBGTYKMDBZ-UHFFFAOYSA-N 453.134 4.943 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccnc(Br)c3[nH]1)N2 587032937 WDQXFFWHJLBCLD-VKRGWIQLSA-N 450.387 4.847 0 1 JJAF Fc1c(F)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c(F)c(F)c1S 587134914 RBKGTJOAXHCNSN-UHFFFAOYSA-N 459.593 4.728 0 1 JJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(Br)ncc4[nH]3)cc2)cc1F 587147241 HXPCIPAHSKFUPO-UHFFFAOYSA-N 453.315 4.867 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2cccc(OCc3ccccc3)c2[nH]1 587182750 RTBDONOUBRCYAA-AWEZNQCLSA-N 458.303 4.861 0 1 JJAF COc1cc2c3c(c1)O[C@]1([C@H](O)C[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587453296 YCLCMKVRTYASRA-PUJAWSSISA-N 466.618 4.556 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1COC1CCN(C(=O)OCc2ccccc2)CC1 587584375 XEVAOZXPWXBHOU-DQEYMECFSA-N 489.524 4.540 0 1 JJAF Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCC(C)CC3)nc12 587585976 AIBMCQGSHNCTBC-GJZUVCINSA-N 497.551 4.648 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Br)co3)c(=O)c3ccccc23)c(O)c1 587666588 YYBWWZCOAGRJAE-UHFFFAOYSA-N 482.334 4.659 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3nc(-c4ccccc4)no3)c(=O)c3ccccc23)cc1OCC 587668328 ABBAQOLAPFATLP-UHFFFAOYSA-N 482.496 4.599 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)N1 587839787 IJVVLMXFHXHBKY-WHEQGISXSA-N 493.398 4.722 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)N1 587849731 NIPPMWGBVLRFBG-MCMMXHMISA-N 475.383 4.677 0 1 JJAF CN1C(=O)C2(CCN(C(=O)c3ccnc(Oc4ccccc4F)c3)CC2)C[C@H]1Cc1ccccc1 618016959 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CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206513 HMFHIYJXEWPIHR-FPOVZHCZSA-N 452.357 4.682 0 1 JJAF C[C@@H](C[C@@H]1[C@H](O)C(C)(C)C(=O)N1C(=O)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 5812774 SZYKZXUJGUQVIX-SJQPAMGKSA-N 476.055 4.904 0 1 JJAF Oc1cc(O)cc(C[C@@H](c2ccc(O)cc2O)c2c(O)cc(/C=C/c3ccc(O)cc3O)cc2O)c1 13359362 PKNYNWYISFVUKM-AMSXYPHBSA-N 488.492 4.876 0 1 JJAF C[C@H]1C[C@@H](C)CN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)C1 20152524 JFSJEFFHQLQDTL-OHUGHZGNSA-N 468.041 4.564 0 1 JJAF O=C(O)CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 22926975 KHANBRBFKNNRSS-FQEVSTJZSA-N 490.444 4.684 0 1 JJAF CCCc1c(OC[C@@H](O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl 27201703 KFZLOMSRDLLOCK-IFXJQAMLSA-N 484.401 4.659 0 1 JJAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Br)CC3)cc2N1 27731589 XPAAWNROLDHCCS-UHFFFAOYSA-N 492.845 4.968 0 1 JJAF CNc1cccc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)c1 34717643 ZPONNDMYVQEZAQ-CXYUPCIPSA-N 467.541 4.579 0 1 JJAF CC[C@@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC(C)(C)N)C(=O)c1ccc(Cl)cc1 36184705 STFZGEHJBDMPNV-QFIPXVFZSA-N 492.023 4.529 0 1 JJAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C 40475182 VTIRLZJHXPPVJA-OSEPRZEFSA-N 477.041 4.503 0 1 JJAF CCNC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40939587 QBSITFVJIIPBDQ-FQEVSTJZSA-N 467.560 4.987 0 1 JJAF in-vitro C[C@@H]1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 45320867 GJFZWCUXXYOOFP-HSZRJFAPSA-N 486.664 4.738 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1 64540161 SPFHLQQJLDPWEY-IZZNHLLZSA-N 487.635 4.702 0 1 JJAF Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5csc(C)n5)c4)CC3)cccc2n1 66258946 YRAPNFDLJRSFKB-UHFFFAOYSA-N 471.630 4.925 0 1 JJAF O=C(CCC(=O)N1Cc2ccccc2C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 72107144 PHLGWVXKGPRXHA-UHFFFAOYSA-N 489.566 4.521 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)NCCCOCCCC)co2)cc1 82070455 RGBYZCOCDYRDIJ-HXUWFJFHSA-N 473.614 4.742 0 1 JJAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCc4ccccc4)c31)[C@H]1CC[C@@H](C2)N1 96175210 AAILAEIISVEDFS-WMZHIEFXSA-N 458.583 4.939 0 1 JJAF Cn1cc(C(=O)NOc2ccc(C(F)(F)F)cc2)c(OCc2cccc(C(F)(F)F)c2)n1 98083034 ZXBODOKZEGYJTF-UHFFFAOYSA-N 459.346 4.761 0 1 JJAF CCOc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1cccc(C(F)(F)F)c1)C3)CO2 100937043 DHPMRJVQVJNDOM-CMCWBKRRSA-N 463.496 4.759 0 1 JJAF CCC(=O)C(CCCCCCc1ccc(OC(=O)CCCN2CCOCC2)cc1)C(=O)CC 146162513 GJJAKQPXYSTNKL-UHFFFAOYSA-N 459.627 4.772 0 1 JJAF O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@H]1CN1CC[C@@H](O)C1 169295815 TTZSQLGGZAEPDK-IZZNHLLZSA-N 480.612 4.958 0 1 JJAF COCCn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc43)c21 200694497 WUOCTJUKAZEITD-SANMLTNESA-N 457.622 4.849 0 1 JJAF COc1cc(OCC(C)C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225056382 IININTSZAMXOMH-UHFFFAOYSA-N 464.547 4.536 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1/C=C1/NCCc2cc(OC)c(OC)cc21 238778468 KFQLLZICSGWAQO-YFBLRMRGSA-N 478.633 4.853 0 1 JJAF CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C[C@H]1O 255218626 HTVHBVFIBHNCDC-APNOWRLPSA-N 488.709 4.502 0 1 JJAF COC(=O)[C@H](C)NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)CCC(=O)[C@H]13 473248300 MWGKPOYDTIEMHU-AXELNTHSSA-N 497.676 4.654 0 1 JJAF Fc1cnc(Br)c2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc12 586983871 ACHPHILKXUHUSS-HNNXBMFYSA-N 454.141 4.807 0 1 JJAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587184753 VNSZHBXQUGFDMH-LJQANCHMSA-N 469.326 4.989 0 1 JJAF CCc1ccc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587343908 KZGLHLIWKJRUTQ-XTEPFMGCSA-N 461.533 4.680 0 1 JJAF O=C(O)CCC[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356614 KMOAUBOPVLBKQB-AHKZPQOWSA-N 478.472 4.812 0 1 JJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(I)c1O 587507497 NAFHFMMSDXWPCV-KRWDZBQOSA-N 450.272 4.591 0 1 JJAF COc1ccc(Cn2nc(C)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587580791 JHYAQCNNPGEBAN-IGKIAQTJSA-N 456.498 4.965 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1CCN(C(=O)OCc2ccccc2)CC1 587582510 LSECPVXANOFUNX-OZXSUGGESA-N 459.498 4.771 0 1 JJAF COC(=O)c1cncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1 587585537 FOYJOZLVVCXVNV-OZXSUGGESA-N 453.450 4.944 0 1 JJAF CCC(=O)Nc1ccc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1 587664718 HJUYONDZNRMZNO-UHFFFAOYSA-N 484.556 4.652 0 1 JJAF CCOC(=O)c1cnc(Cl)cc1-n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587666410 YCYLZWNBQMFYOV-UHFFFAOYSA-N 492.963 4.830 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3C[C@@H](CN(C(=O)OC(C)(C)C)C3)C2)N1 587777118 ZHJXPAKCNKHUTG-RRFJBIMHSA-N 453.396 4.985 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587839819 IRPOPDVVSNZZIF-OYHNWAKOSA-N 477.399 4.733 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCc1nc(-c2ccccc2C)no1 587867581 KLERJHVCSHVEHN-UHFFFAOYSA-N 457.412 4.604 0 1 JJAF COCC(=O)N1CCCCCCCCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccccc21 618018194 VZQXDWXFOJJDRP-UHFFFAOYSA-N 488.632 4.907 0 1 JJAF COc1ccc2c([C@@]3(C)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N43)c(OC)ccc2c1 962676888 XZABUHDBONPZRX-IZLXSDGUSA-N 456.542 4.767 0 1 JJAF O=C(O)c1cc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1F 963019638 PHRJEZVZXNNEOJ-GGAORHGYSA-N 492.890 4.900 0 1 JJAF CC[C@H](C(=O)c1cccc(OC)c1)[C@@]1(c2cccc(OC)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963039573 YLLHXGDRTCYVGA-HOZBAXTGSA-N 484.596 4.910 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cn(-c2ccccc2)nc1C(F)(F)F 963146679 OLEGIHOHFXJIJU-JKSUJKDBSA-N 494.495 4.683 0 1 JJAF C[C@]1(c2ccnn2-c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448279 NNPXWCJRPSIWHT-OUTSHDOLSA-N 476.536 4.769 0 1 JJAF C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1ccc(-c2cc(Cl)ccc2Br)cc1=O 1772573591 XJQGLUHBEAPGGL-GFCCVEGCSA-N 475.726 4.829 0 1 JJAF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2cn3ccccc3n2)cn1C(C)C 1772630212 FSICGUDGFWDIPS-UHFFFAOYSA-N 450.489 4.920 0 1 JJAF CN1CCN(c2ccc(Nc3nc4cc(Nc5cccc(C(F)(F)F)c5)ncc4[nH]3)nc2)CC1 1857563933 BZMKOSIFRUXJNW-UHFFFAOYSA-N 468.487 4.611 0 1 JJAF O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(Cc1cccc3ccccc13)CC2 1857582024 YMRJIDRYJILBEP-UHFFFAOYSA-N 490.607 4.670 0 1 JJAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(C(=O)N(C)C)cc2c1)c1ccccc1 1857643594 SERZYIVBMNUVMA-IZHYLOQSSA-N 480.524 4.589 0 1 JJAF CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccn4)ccc3C)ccc2n1 1857646408 RDRRLTKYMVDKDE-UHFFFAOYSA-N 453.424 4.934 0 1 JJAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@@H]2O[C@@H](COc4ccccc4)OC[C@]23C)CC1 2356313633 PALHUORHABTHRJ-FFASHKPPSA-N 485.665 4.649 0 1 JJAF CC(=O)OCC[C@]1(COC(C)=O)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@H]2OC(C)(C)OC[C@]21C 2356478888 WUYMLFYWBTYOAI-OIUDSDTASA-N 480.642 4.795 0 1 JJAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 2356562785 DDDUJNASCQCTDS-SRIQTLRPSA-N 463.574 4.763 0 1 JJAF COc1cccc(CC(=O)N(Cc2ccccc2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758439 CZPOUXIGIFGKQY-XMMPIXPASA-N 458.558 4.668 0 1 JJAF COc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 12358296 QJSARCARJGAOEQ-QFIPXVFZSA-N 473.447 4.719 0 1 JJAF CN(CCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12 13737878 NHELSUKECDTJIG-UHFFFAOYSA-N 453.583 4.883 0 1 JJAF CCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1 13760698 WQDFECRQRMTUPE-UHFFFAOYSA-N 471.542 4.693 0 1 JJAF CCCC[C@@H](C[C@@H](CCc1ccc([C@H]2CCCO2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O 13761388 YKOGGKVKSNWIHK-UEQSERJNSA-N 488.669 4.645 0 1 JJAF O=C(O)c1ccc(CCNC(=O)c2cc(=O)c3ccc(OCc4ccc5ccccc5n4)cc3o2)cc1 13804904 TZEVHNKETKMBKI-UHFFFAOYSA-N 494.503 4.591 0 1 JJAF CC[C@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 15956369 XJIKKARQPRAJHY-SXBQZSJRSA-N 461.514 4.981 0 1 JJAF biogenic CC(=O)Nc1ccc(OC[C@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 26279790 WNEIZOXOSDHMKM-HTAPYJJXSA-N 495.542 4.581 0 1 JJAF O=C(/C=C/c1cccnc1)NCCCCN1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 27648507 JJHIAKYLUPUQOV-MEQIQYKBSA-N 472.608 4.538 0 1 JJAF N=C(N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 28103561 AGGLCJGMAKPJSY-UHFFFAOYSA-N 459.531 4.569 0 1 JJAF CCCN(CCC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br 28107740 WAPPLGTWGVAUPN-UHFFFAOYSA-N 460.420 4.940 0 1 JJAF CCCCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897131 PRDNKGWJUPXSQT-UHFFFAOYSA-N 472.570 4.623 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 35902844 XIJCISPOVMMBOD-BGYRXZFFSA-N 465.619 4.658 0 1 JJAF O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1 43021799 DGOYDQFAEGWOEH-NDEPHWFRSA-N 496.607 4.735 0 1 JJAF CCCCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1cccc(O)c1 43553630 AAUNUFHLIIUFJL-JANYQERESA-N 487.666 4.505 0 1 JJAF biogenic COc1cc2nc(NCCCn3ccnc3)nc(NCCCCc3ccccc3)c2cc1OC 82129482 YASAMNKACNCYES-UHFFFAOYSA-N 460.582 4.781 0 1 JJAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC 82143233 XNBBKVQVEIXEND-PXNSSMCTSA-N 470.614 4.570 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)Cc2ccccc2OC)C1 82198874 CCMIHMOQTCKBGE-JWQCQUIFSA-N 480.649 4.638 0 1 JJAF CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(C)c(C)c2)c1C(=O)OCC 96928590 TXABRBHPDFXCOV-UHFFFAOYSA-N 460.486 4.616 0 1 JJAF CO[C@H]1CC[C@@H](n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1 101644434 NDFKHRWYNVKHBS-UFYCRDLUSA-N 490.670 4.595 0 1 JJAF CO[C@]1([C@@H]2CSC(=O)N2CCCO)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O2)O1 101690058 QPKYYCTVGHYDPU-NONBQEMPSA-N 493.666 4.609 0 1 JJAF Cc1cccc(C)c1N1C[C@]2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)COC[C@@H]2C1=O 220648373 MNQRZQFIUTXYAG-UTKZUKDTSA-N 486.412 4.959 0 1 JJAF [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OCC1CCN(C(C)=O)CC1 230583189 FXVJSXSUAHDVQQ-UHFFFAOYSA-N 499.619 4.801 0 1 JJAF CCOc1ccc2cccnc2c1C(=O)N1C[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@H]1C2 261174482 UODSZXVZFBKAGJ-BMGDILEWSA-N 456.468 4.762 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C=C(c5ccc(Cl)cc5)NO4)[nH]c3c2)cc1 587077280 UPRBUZLATSFIPL-JOCHJYFZSA-N 482.949 4.643 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(Cl)cc(Br)c2[nH]1 587181737 BCBLSFLRDIKDDD-ZETCQYMHSA-N 465.520 4.698 0 1 JJAF CS(=O)(=O)C[C@]1(c2ccccc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331733 QPVLOHARQSUCAT-FYYLOGMGSA-N 494.462 4.849 0 1 JJAF CC(C)(C)OC(=O)N1C(=O)C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1(C)C 587339276 FPFDJAJHGYKZQO-CJFMBICVSA-N 455.482 4.575 0 1 JJAF O=C(O)CCC(=O)CC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348182 CMWRWHPRWNCYRX-VPUSJEBWSA-N 462.473 5.000 0 1 JJAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N(C(C)C)C(C)C 587386486 JQRFATVRDBIWIX-HSZRJFAPSA-N 454.567 4.707 0 1 JJAF O=C1C[C@@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)Oc2c1ccc1c2CCCC1 587534483 ZLJPEKQGUWBWRY-SANMLTNESA-N 493.581 4.553 0 1 JJAF O=C(O)c1cc([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587542754 ADRJZYZNEGJCQG-PXDATVDWSA-N 461.857 4.977 0 1 JJAF C[C@]1(c2nc(Br)cnc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549780 YAJVOSRMOYOQFC-KUHUBIRLSA-N 492.123 4.584 0 1 JJAF COc1nc(C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587684248 YXYSZOVPBYGQGB-LZVRBXCZSA-N 458.169 4.860 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc3c(c2)OCO3)(C(F)(F)F)N1 587706176 ORKKFLRKXZAEED-GIGQVBGESA-N 474.248 4.882 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587734519 NXMRWRXAFSRDAD-DAOPMYJZSA-N 469.333 4.842 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587771153 VTHVECPLBYCTHV-SZUKKWSHSA-N 489.429 4.793 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)/C=C1\NC(=O)c2c(sc(C)c2C)N1 587864943 VXWKLZPBMYLDOF-OQLLNIDSSA-N 462.453 4.593 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(OC)cc2C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962633097 SRMXCJOVAVDLGD-PPHZAIPVSA-N 455.595 4.874 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccccc1 962961339 GPCLJAFRVXZZGL-XXBNENTESA-N 459.876 4.894 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ncco2)(c2cc(Cl)ccc2Cl)N1 962962935 HVUJCQDXFDXAMF-IFXJQAMLSA-N 459.663 4.804 0 1 JJAF CCCCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963007263 CIYUQJRRPDTBQA-NBGIEHNGSA-N 468.937 4.532 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2cccc(CN3CC=CC3)c2)(C2CCCC2)N1 963228935 OYXPFOVJZPTAQT-PXJZQJOASA-N 453.586 4.639 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(C2OCCO2)cc1)c1cc(F)c(F)c(F)c1 963603186 BHKIOHRFPPGKHE-RXAIFQJESA-N 485.502 4.993 0 1 JJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC 775497 STLIFHFXLNXOJA-UHFFFAOYSA-N 456.514 4.777 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 776061 CCAABUUYJXJVHC-AZUAARDMSA-N 450.501 4.598 0 1 JJAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 4416727 OGFJOOQFVVJIMR-XOZDAXMTSA-N 492.660 4.533 0 1 JJAF COc1ccccc1N1CCN(CCCCNC(=O)c2sc3ccccc3c2Cl)CC1 13526214 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C[C@@H](Nc1nccc(N2C(=O)OC[C@@]2(C)c2ccc(F)cc2)n1)c1cnn(-c2ccc(F)cc2)c1 142058268 ZTGXAPUGYAFKMX-CPJLOUKISA-N 476.487 4.986 0 1 JJAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)cc2C1 167957620 KUJQYRUNVOEVTK-UHFFFAOYSA-N 472.570 4.573 0 1 JJAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@H](C)CN(C)CC3)nc(NC)c1Cl 169345244 PLUUPGPFDIGTEC-OAHLLOKOSA-N 480.016 4.610 0 1 JJAF COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695162 DWHHZCDTLINJPJ-VXKWHMMOSA-N 492.597 4.724 0 1 JJAF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cc(-c3ccc(Cl)cc3)on1)=C\CC[C@@]1(C)O[C@H]21 222163521 ALBPFKCTYZJVLK-JTKUXFNLSA-N 469.921 4.908 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299874180 AYGSGKCLPZPMIP-DSBYRVASSA-N 478.976 4.550 0 1 JJAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Cl)cc(Br)c2[nH]1 586946121 RRDOJPARIHDUJT-UHFFFAOYSA-N 472.773 4.779 0 1 JJAF O=[S@](CCCc1nc2cc(F)cc(Br)c2[nH]1)c1ccc(Br)cc1 586961497 VQSLJPMIMZFPDE-HSZRJFAPSA-N 460.166 4.967 0 1 JJAF COC(=O)c1cc2nc(CSc3ncccc3C(=O)O)[nH]c2c(F)c1Nc1ccccc1 586966339 BSVVXZLKIUQRGE-UHFFFAOYSA-N 452.467 4.618 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C(F)(F)F)ncc3[nH]2)C[C@@H](C)O1 586969662 YWIJVSXGXKUARX-BETUJISGSA-N 474.512 4.826 0 1 JJAF O[C@H](c1ccc(Br)cc1)c1nc2c(Br)ccc(Br)c2[nH]1 586997747 UDZJFECYYNMOGW-CYBMUJFWSA-N 460.951 4.932 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Cl)ncc(Br)c2[nH]1 587181450 QZJFNDUIWXVQOQ-ZCFIWIBFSA-N 480.535 4.813 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329921 AWGZYXAIVNNXKM-JRWKGEGLSA-N 483.536 4.579 0 1 JJAF COc1cccc(-c2cc(Cn3c(=O)oc(=O)c4ccccc43)nc3c2oc2ccccc23)c1 587363812 OQGRQPBZMUSYQL-UHFFFAOYSA-N 450.450 4.973 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587495951 FZVMRTDDHMQBSJ-XMMPIXPASA-N 471.347 4.711 0 1 JJAF CC(C)(C)OC(=O)[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587518570 LIQLBCXRKMVNOM-AFMDSPMNSA-N 457.567 4.621 0 1 JJAF CN(C)S(=O)(=O)c1ccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1 587531142 IPLVSQHIHSNNED-DEOSSOPVSA-N 451.544 4.782 0 1 JJAF COc1c(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)c1OC 587537800 KJQVMPXXOSWEQW-UZLBHIALSA-N 473.275 4.580 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553878 BRTWSGKCVXVYRN-UQBPGWFLSA-N 488.414 4.628 0 1 JJAF O=C(O)c1ccccc1CN1N=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585824 GQQXVUYINDZYRZ-VAVYLYDRSA-N 492.487 4.954 0 1 JJAF C[C@]1(c2ccc(OCC(=O)N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595629 PPJIIWSHFGUKNG-LEAFIULHSA-N 473.525 4.661 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(c1ccc(O)cc1)=COc1cc(O)cc(O)c12 587608767 LXMASMJUSCGEDB-LBNVMWSVSA-N 482.444 4.800 0 1 JJAF Cc1ccccc1[C@@]1(/C=C2/SCC(=O)N2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587620122 XOMOTUSJTVQMQZ-WUQHNJTGSA-N 459.523 4.604 0 1 JJAF CCOc1ccc(O[C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657091 UDVDNVGDZQRSJV-OAHLLOKOSA-N 450.441 4.848 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667829 UMVGFBADHWBYIV-SFHVURJKSA-N 457.530 4.723 0 1 JJAF CCOc1ccc(-c2nn(C(=O)NOCc3cccc(OC)c3)c(=O)c3ccccc23)cc1OCC 587668821 FSQNIYZCINKYPO-UHFFFAOYSA-N 489.528 4.559 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679295 MVNWGXHYXLLHQV-XYZCENFISA-N 457.137 4.761 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3[nH]nc(I)c3c2)N1 587733639 PCOSKFLCSDHXOA-VPTHRUTESA-N 486.126 4.693 0 1 JJAF CSc1cccc(N2C=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)O)=N2)c1 587847268 TVKJSUPRRBDBKF-LAJNKCICSA-N 476.371 4.514 0 1 JJAF CC(C)c1nn(C)c2c1[C@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(Br)c1)NCC2 962905243 DABCMPRZTRJLDR-HOSQHVHZSA-N 460.416 4.586 0 1 JJAF CCCC1=C[C@]2(CC(=O)O1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963005931 BAUNAOMXTHVPTR-RLWLMLJZSA-N 478.932 4.799 0 1 JJAF CCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@]23NCCc2c(C(=O)O)cccc23)cc1 963121003 IJTIHYUDTDOAIR-AMGIVPHBSA-N 466.578 4.549 0 1 JJAF COC(=O)c1cc([C@@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c[nH]1 963178266 JLFUIVXASQDZFW-KSFYIVLOSA-N 496.844 4.503 0 1 JJAF CON/C=C\[C@]1(c2ccc(F)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963857192 YPIPFSJWWUCIGH-AOWCBBGNSA-N 470.541 4.679 0 1 JJAF CC(=O)[C@@]12C=C(C(C)C)CC[C@@]1(C)[C@H]([C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C[C@H]2O 1857588332 YOXQWHKLICMAJU-WSAPMCIOSA-N 486.605 4.897 0 1 JJAF O=C(NC[C@@H](Cc1ccc(F)cc1)N1CCC2(CC1)COC2)C1(c2ccc(F)cc2)CCCC1 1857758630 WEPCSTDZJUIXJH-RUZDIDTESA-N 468.588 4.617 0 1 JJAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356580828 BIJGCZZUJZMGCP-NPKQJUAASA-N 490.688 4.832 0 1 JJAF CCc1nc2c(OCc3ccc(C(=O)N(C)C)cc3)cccn2c1N(C)C(=O)c1ccc(C)cc1 61905019 WKQRPLBOUFUZGG-UHFFFAOYSA-N 470.573 4.763 0 3 JJAF CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2ccc(C(F)(F)F)cc2)c1 201459098 YATDMNHKXVTHQF-UHFFFAOYSA-N 463.477 4.883 0 3 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)C1 4077201 HYOZWQGZKFNMFM-HBFSDRIKSA-N 475.998 4.619 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 13600932 IJCBNPJVZHJGCE-VXKWHMMOSA-N 470.610 4.619 0 1 JJAF COc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12 14949471 OEXAHBHSLGZMRJ-UHFFFAOYSA-N 456.930 4.629 0 1 JJAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)C2 15270635 NPBDBEAGECVQJG-UTWWPYJBSA-N 460.523 4.535 0 1 JJAF biogenic Cc1cnc2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc2c1N1CCNCC1 26723227 RGYBRIUHJTYOGI-UHFFFAOYSA-N 487.050 4.930 0 1 JJAF Cc1cn2c(nc1=O)O[C@H]1C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12 29399688 QGWFVDWBPROXTQ-OBDYRVMHSA-N 466.537 4.609 0 1 JJAF COC(=O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCc1ccoc1)[C@@](C)(O)C(=O)OC 40874762 JKWBGEZEBFVNFX-YZQHZVKDSA-N 478.626 4.910 0 1 JJAF O=C(O)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O 40877036 HQSSUNUKWAZRMC-MDQGVCTMSA-N 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455.942 4.959 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1c(C)noc1CCc1cccc(OC)c1 100055159 WPDNSRXMIZWUDL-ZZIWUOEGSA-N 468.550 4.978 0 1 JJAF Nc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1N 148085216 BXCHJWHYYJSFOY-UHFFFAOYSA-N 472.455 4.759 0 1 JJAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 169304249 PCRWOHMPDVYVEE-YZWUSWEISA-N 480.605 4.896 0 1 JJAF CN(C[C@H]1CC[C@H](CNc2nc(N)c3ccccc3n2)CC1)S(=O)(=O)c1cccc2ccccc12 253637083 YPEAKJIPKIYAEJ-MXVIHJGJSA-N 489.645 4.904 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@H]3C=C[C@@H](CCC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 253641134 QAMZVCDYTWQOKZ-XQGCTSAISA-N 495.583 4.541 0 1 JJAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299881676 OLOUCCWDUWBRSH-IHLLOCCUSA-N 493.604 4.620 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(Br)cccc3[nH]2)cc1 586944854 YUMBPKWMDZIDPV-UHFFFAOYSA-N 462.394 4.575 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc3c(c2[nH]1)CCCC3 586956490 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299883461 RJVRKSDXSQGREL-IPHXSNPTSA-N 468.436 4.538 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(Br)c2[nH]1 586939859 XZBUQJSLJBTMEN-HNNXBMFYSA-N 460.756 4.794 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(OC)c(Cl)cc4[nH]3)ccc2s1 587033919 CLECKTZDWVPAEB-UHFFFAOYSA-N 473.938 4.772 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(Br)ncc3[nH]2)c1 587047956 DDAVDEIWXCNVKU-UHFFFAOYSA-N 464.751 4.684 0 1 JJAF O=C(O)Cc1c(-c2ccn(S(=O)(=O)c3ccccc3)c2)nc2cccc3c2c1-c1ccccc1C3=O 587208975 IEFQEDYQXYJJMW-UHFFFAOYSA-N 494.528 4.779 0 1 JJAF O=C1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(Br)cc2O1 587320846 BKIFJJWWZZCMDM-GGAORHGYSA-N 469.262 4.857 0 1 JJAF C[C@]1(CC(=O)NC2C3CC4CC(C3)CC2C4)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331679 FDNWTOKWXUZGBU-WXWDCQFSSA-N 463.549 4.980 0 1 JJAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587342982 ITOHISARQXGTJP-CKOJHNACSA-N 473.500 4.786 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567792 ADQPSWWMODPNJJ-QNIAMRLHSA-N 461.514 4.858 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2cc(-n3cccn3)ncn2)cc1 587584046 YUFRFIFMEPOFQO-IGKIAQTJSA-N 478.464 4.863 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584658 ADEWWRZJOOHGSX-FNZWTVRRSA-N 451.519 4.904 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12/C(=C\c1cccnc1)Oc1cc(O)ccc12 587585332 DJCJWEOSTABUFT-XPAAKAIESA-N 451.434 4.783 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(c3cccc(Br)c3)C2)N1 587679606 NCRNCEAXWZJRFE-BLVKFPJESA-N 454.181 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(I)c2)N1 587738894 RPMIJAUDEAQUDW-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587839948 JIJFETYTMDZAQL-LHSJRXKWSA-N 463.372 4.559 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 587869697 NDWHEVGHWXEJSY-OAHLLOKOSA-N 480.487 4.650 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cn3cccnc3n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962668155 BPEVRTKYAHIBOW-QFIPXVFZSA-N 482.462 4.553 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2F)c2cccc(F)c2CCN1[C@@H]1CCSC1 962706863 JRJUXMSVOKGTBQ-IVZQSRNASA-N 482.390 4.898 0 1 JJAF COc1ccc2c(c1Br)CCC[C@@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729937 LJNGFSOGUFBKRD-JXFKEZNVSA-N 454.286 4.683 0 1 JJAF C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962893762 GGNCFSGDGKXMTI-KVPGFGQRSA-N 453.598 4.944 0 1 JJAF CCCC[C@@H](CC)[C@@]1(CC2OCCO2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962923722 FYKKCMGSWMONJW-BNAYCWRJSA-N 469.578 4.958 0 1 JJAF C[C@]1(c2cn(Cc3ccc(Cl)cc3)nn2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957746 OLBYIHQUANJQGA-JOCHJYFZSA-N 476.930 4.914 0 1 JJAF COc1cc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)ccc1OCC(=O)N[C@H](C)c1ccco1 963105417 QILJTPYSKMFSHM-OYBFMBOMSA-N 464.537 4.793 0 1 JJAF CC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CCN(C(=O)N(C)C)C2 1772602029 WEWPKQJONYAZFF-JOCHJYFZSA-N 490.574 4.542 0 1 JJAF CCC1(O)CCN(C(=O)Nc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1 1857561287 ZSWNKKLYOGPBHB-UHFFFAOYSA-N 486.512 4.670 0 1 JJAF Cc1ccc(-c2cnc3c(=Nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)[nH]ccn23)cc1 1857602629 VKCSRVMAIBUQHY-UHFFFAOYSA-N 469.570 4.979 0 1 JJAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccncc1Nc1ccccc1Cl 1911583907 LJCNVMGLBQAMRM-KIZLGLHWSA-N 493.057 4.858 0 1 JJAF COc1ccc(CN(C(=O)Cc2cccc(OC)c2)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)cc1 763097 MRXRUWKBOPCUHZ-VWLOTQADSA-N 488.584 4.676 0 1 JJAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 777010 FRUXDNWKECFHGM-GMAHTHKFSA-N 485.694 4.825 0 1 JJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4041642 XTBDNEISZUAVMF-XNMGPUDCSA-N 475.564 4.741 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154448 VHCKRWRNUWKWHL-IRLDBZIGSA-N 474.435 4.985 0 1 JJAF O=C1N(C/C=C/c2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 14907414 JQIJRUHAAZUJCS-QFUXTDBTSA-N 496.651 4.792 0 1 JJAF Oc1ccc2c(c1)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2c1ccc(OCCN2CCCC2)cc1 26655621 GPCYFQNZUYGLEL-GDLZYMKVSA-N 472.585 4.743 0 1 JJAF COC(=O)c1ccccc1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242488 BLQRRTMBZPZHCY-DLGASCEXSA-N 469.534 4.567 0 1 JJAF CO[C@@H]1c2c(c(CC=C(C)C)c(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O[C@H]1C(C)(C)O 43022665 DTTYOIOSVDOSOG-JWQCQUIFSA-N 452.503 4.599 0 1 JJAF biogenic Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(C)(C)C)cc3)C2)n1C 49021952 KBYDKOYJEQUBOE-NLFFAJNJSA-N 451.640 4.832 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C 80018990 BGYJFSXPRMOZJK-QCNCBESBSA-N 455.551 4.616 0 1 JJAF COc1ccccc1CCNc1cncc(Oc2ccc(C)cc2-n2nc3ccccc3n2)n1 82068486 HYLULNFAGGEWAS-UHFFFAOYSA-N 452.518 4.974 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCc3ccccn3)co2)cc1 82074016 LFIJJZKZWFHLOD-UHFFFAOYSA-N 465.550 4.554 0 1 JJAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccoc1)n2CCCCOC(=O)C(F)(F)F 82180254 LUBVPWPPDWJGFZ-UHFFFAOYSA-N 473.455 4.893 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198763 YRNGYQANXUCXKW-ZCYQVOJMSA-N 496.648 4.718 0 1 JJAF C/C(=C\c1ccc(F)cc1F)CN(CC[C@@H]1CCCN1C)C(=O)c1ccc2c(c1)OCCO2 84605227 CFKZMRVRBCKIHV-RRXSNJIPSA-N 456.533 4.766 0 1 JJAF C=Cc1ccc(C(=O)NC2CC2)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12 84730806 QULUIOJPUAFNFV-UHFFFAOYSA-N 459.452 4.967 0 1 JJAF CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1 84759213 LBFSRNMRNQGAAI-UHFFFAOYSA-N 495.539 4.964 0 1 JJAF CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CN2CCCCC2)nc2ccccc12 95559493 QVDOUKVZQXBYSE-UHFFFAOYSA-N 481.044 4.738 0 1 JJAF COc1ccnc(NC(=S)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1 95570218 FDCRAHLJZOLTFS-UHFFFAOYSA-N 464.435 4.647 0 1 JJAF Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1 101200379 KJZIXZXYBFJCIE-XZMJRDFISA-N 457.548 4.648 0 1 JJAF O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H](C6)[C@@H]5C4=O)cc3s2)cc1 102955359 NGZVMRYAACZTOO-IPZZXCBHSA-N 462.552 4.598 0 1 JJAF COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(-c3cccnc3)nc2)c2ccccc12 103245365 ISDCTOKXPVNNRD-SVBPBHIXSA-N 467.569 4.930 0 1 JJAF O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c([nH]c2c1)C[C@H]1CCCN1C3 113189441 JPWIRCXAUGCFNS-QGZVFWFLSA-N 450.464 4.920 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CC[C@H](F)C3)nc12 148285254 ZKTNMTORLZXTNN-INIZCTEOSA-N 490.543 4.558 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 169304247 PCRWOHMPDVYVEE-IGGXFAESSA-N 480.605 4.896 0 1 JJAF Cc1ncc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)n1C 169710586 NHKXKXZWLGPYBV-NRFANRHFSA-N 496.614 4.522 0 1 JJAF CCN(CC)C(=O)COc1cccc([C@H](C)Nc2cc(-c3ccc4c(c3)N(C)CCO4)nc(C)n2)c1 205830482 ACZUIYXJYJCDLS-IBGZPJMESA-N 489.620 4.701 0 1 JJAF CCN(c1cc(Cl)cc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1 219546244 BWWZEWOPGPLTQI-UHFFFAOYSA-N 485.934 4.599 0 1 JJAF Cc1c(Br)sc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223661277 CLPLDQJXGFEEDB-INIZCTEOSA-N 454.397 4.806 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(Cl)cnc5[nH]4)c3c2)cc1 586950683 KSCNOZKGMPGUQS-UHFFFAOYSA-N 495.948 4.732 0 1 JJAF O=S(=O)(c1cc(-c2nc3cc(Br)ncc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955694 SHRPSIUATFBKFB-UHFFFAOYSA-N 489.782 4.792 0 1 JJAF COC(=O)[C@@H]1C[C@H]2c3nc4cccc5c4c(c3C[C@@H]1N2C(=O)OC(C)(C)C)-c1ccccc1C5=O 587107888 WMPXTZXHPYHCMR-QMMLZNLJSA-N 470.525 4.842 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587170472 DOWKCAJKAUUGHR-UHFFFAOYSA-N 490.310 4.631 0 1 JJAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329949 AZCUIKIZSHBTRM-NVQXNPDNSA-N 464.493 4.970 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C[C@@]4(CCN(C(=O)OC(C)(C)C)C4)Oc4ccccc41)[C@@H](C2)C3=O 587442327 IEMXNYJOGQGILO-GTKZSKITSA-N 463.530 4.500 0 1 JJAF COc1cc(NC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(OC)cc1Cl 587657224 RNCCFQKKJFEDNN-UHFFFAOYSA-N 453.857 4.953 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COCc3ccccc3)c(=O)c3ccccc23)cc1OCC 587672330 UGHFSQDIQWRPJD-UHFFFAOYSA-N 458.514 4.718 0 1 JJAF Cc1cc(Br)cn2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cnc12 587679837 HCZDJMBUSDTBMR-BMLIUANNSA-N 453.153 4.930 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H](NC(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587745880 XIVJQUCMOJKYPU-WPCBQGKFSA-N 482.438 4.840 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587854094 BLSJSSONNZWVMY-SBKAZYGRSA-N 453.377 4.523 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(C34C[C@H]5C[C@@H](CC(OC(C)=O)(C5)C3)C4)nc2c1 587951033 VGZOXRKBJXGDDZ-CFYSCFQDSA-N 461.356 4.656 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1nc(N(C)C)n(-c3ccc(F)cc3)c1Cl)N(C)[C@H](C)C2 962572667 PZPDILMQJRCZAO-JLCFBVMHSA-N 458.965 4.714 0 1 JJAF Cc1ccc([C@]2(c3cccc(C)n3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c(C)c1 962674223 VVRHUSGCBBRBKM-URLMMPGGSA-N 451.570 4.946 0 1 JJAF Cc1cc(N)c([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1Br 963177047 NEJIXPIMUCUCDY-KBXCAEBGSA-N 477.708 4.874 0 1 JJAF COc1ccc([C@@H](Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2nc(-c3cccc(F)c3)no2)cc1 1772597866 SYZTXYYDWZRCJI-JOCHJYFZSA-N 499.502 4.725 0 1 JJAF NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cccc(Cl)c1 1772614556 PHEDQSGJWSULIB-OAQYLSRUSA-N 467.976 4.996 0 1 JJAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc(F)cc3Cl)C2=O)cc(OC)c1OC 1857551465 VZGKAKWDABQAMJ-YXVPWWKOSA-N 459.901 4.751 0 1 JJAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3C)nc2N1C1CCCC1 1857554564 OCYISXRMEJNANP-JOCHJYFZSA-N 476.625 4.705 0 1 JJAF Cc1cc(=O)oc2cc(OCCCCO[C@@H](Cn3cncn3)c3ccc(F)cc3F)ccc12 1857655941 MGXRWUMSOWGSRX-QHCPKHFHSA-N 455.461 4.588 0 1 JJAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 777011 FRUXDNWKECFHGM-FYYLOGMGSA-N 485.694 4.825 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 4045088 YWJPIMJCSLYFPB-OQRIRGNISA-N 461.537 4.870 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4154509 GJSFHPKVAJMOSJ-MAARLIENSA-N 497.595 4.629 0 1 JJAF Cc1noc(NS(=O)(=O)c2ccsc2/C=C/c2ccc3c(c2)OCO3)c1Br 13815653 JYOXXRCVFNUFLQ-HWKANZROSA-N 469.338 4.507 0 1 JJAF CCC(=O)O[C@]1(C(=O)SCCl)[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 27207515 REAOHHWVBWYRQC-ZOQAIDMISA-N 499.044 4.751 0 1 JJAF CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1 27657599 DTSANQSRTBGPPK-XMMPIXPASA-N 488.673 4.797 0 1 JJAF COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4ccccc4)nc2-3)cc1OC1CCCC1 28121504 VPOFCSWPOLRVTI-SFHVURJKSA-N 473.577 4.921 0 1 JJAF CCOC(=O)c1cc([C@H](O)c2ccc(Cl)cc2Cl)cn1S(=O)(=O)c1ccc(C)cc1 29563111 BEYYJORPMDSXDQ-FQEVSTJZSA-N 468.358 4.599 0 1 JJAF c1cnc(NCc2ccc3ncccc3c2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1 66114560 VONBBGSUHPATAK-UHFFFAOYSA-N 452.474 4.807 0 1 JJAF O=C([C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCCC1 82073217 BEKVEIGPJDOCCF-QGZVFWFLSA-N 489.416 4.996 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCN2CCCCC2)cc1 82180582 AQWAHVDVGPSXAS-UHFFFAOYSA-N 474.584 4.782 0 1 JJAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82199032 LFXQNIPNKVYSDP-FWGZNQTOSA-N 472.670 4.932 0 1 JJAF Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2cc(S(C)(=O)=O)ccc2c1=O 84670171 WNZZEKNELXFINA-UHFFFAOYSA-N 474.460 4.868 0 1 JJAF O=C(CCCc1ccc2cccnc2n1)NCc1ncc(-c2ccc(F)c(C(F)(F)F)c2)cn1 95577770 PDSXXHYTOAMMPD-UHFFFAOYSA-N 469.442 4.884 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1cccc(C(F)(F)F)c1)N1CCCC1 100705978 MYTYPLVWIYESAS-UHFFFAOYSA-N 472.492 4.964 0 1 JJAF O=C(NC[C@H]1CCc2ccccc2N1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169331510 UHGJWDIEZJJCFC-CQSZACIVSA-N 462.390 4.726 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1cc(F)ccc1F 587140767 QEEKMSIJWWXAMK-UHFFFAOYSA-N 489.813 4.723 0 1 JJAF COC(=O)c1cc2[nH]c(-c3cc(OC)cc(-c4ccc(C(=O)O)c(F)c4)c3)nc2cc1OC 587147295 LCHFZMGOZARHOM-UHFFFAOYSA-N 450.422 4.538 0 1 JJAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc2c1 587158112 JSOJEJDWUTXWGC-UHFFFAOYSA-N 451.523 4.927 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1 587178211 VHCNWQMMORCADG-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349063 TWIMEPRAUFLERE-SQHAQQRYSA-N 473.456 4.869 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C/C1=C\N(C)C)CC2=O 587475164 JTZDNVOWFLQIKW-ONDKDMNRSA-N 464.562 4.537 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(c1c(N)sc3c1CCS(=O)(=O)C3)CC2=O 587493607 SSABDNROPOHMRN-AREMUKBSSA-N 497.638 4.677 0 1 JJAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)cc1 587535679 MZKGYPXQYGLUFR-GGXMVOPNSA-N 486.520 4.852 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(F)ccc(I)c1F 587566800 AQFNJKICCJSEJV-UZLBHIALSA-N 480.204 4.978 0 1 JJAF Cc1ccc(S(=O)(=O)[C@@H]2CCCC[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587610858 YFKZTUJOMYSOMR-UMFSSWHCSA-N 464.539 4.818 0 1 JJAF CCOc1ccc(-c2nn(C(=O)CCc3ccccc3O)c(=O)c3ccccc23)cc1OCC 587668743 CKENRTUEMNDTRZ-UHFFFAOYSA-N 458.514 4.840 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2N2CCOCC2)N1 587676575 FKTOSVGEWKBRGG-MPBGBICISA-N 484.207 4.811 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nn(C)c3ccc(Br)cc23)N1 587678873 DISOUOLKOCVIGU-NIVTXAMTSA-N 453.153 4.861 0 1 JJAF COC(=O)[C@]1(/C=C/c2ccccc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684612 ZETZOWRSWQTOLO-DWFVZGMMSA-N 483.175 4.967 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C\c1cccnc1)Oc1cc(O)ccc12 587777431 HSKYHVJQZQTGQU-QKLAMARCSA-N 453.311 4.900 0 1 JJAF COCCOCCCc1ccccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793454 MSTPKZNXRVGNBH-QMHKHESXSA-N 450.392 4.982 0 1 JJAF CCOC(=O)CCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587795708 RIIREIWBZNBQNH-JLCFBVMHSA-N 450.348 4.718 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@@]2(CC(=O)O)c1ccccc1 587828608 PDGWEZYFAYLKDB-XKJCANCBSA-N 494.360 4.975 0 1 JJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C)cc3[nH]2)cc1 587953527 MXSUHJZWCJWUKY-GOTSBHOMSA-N 472.497 4.696 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccc2)(c2ncc[nH]2)N1C(=O)c1ccc(Cl)cc1 963021849 RPIOJUOKAPLTNK-NEKDWFFYSA-N 496.954 4.988 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2nc3ccc(Br)cc3o2)N1 963181831 RKCBCKHMLPADGP-IAQYHMDHSA-N 475.648 4.951 0 1 JJAF Cc1ccc([C@]2(c3ncco3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C)c1 963190014 GBYCTVXHYMPTBW-IERDGZPVSA-N 450.844 4.854 0 1 JJAF CN(C)[C@@H](CNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)C1CC1 1857543242 PTIPLSJNGMHWDY-NRFANRHFSA-N 466.630 4.625 0 1 JJAF Cc1ccc(N2N=C(c3ccccc3)C[C@H]2Cn2cnc3c(N4CCCCC4)ncnc32)cc1 1857764468 FBDPVHJCZLRJJR-QHCPKHFHSA-N 451.578 4.808 0 1 JJAF O=C1C[C@@H]2O[C@H]([C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)c3ccccc3)C[C@@H]2O1 2356443230 FBEFSQXVOZIBTF-JSIPEMCISA-N 472.493 4.692 0 1 JJAF CC(C)=C[C@@H]1O[C@@H]2C[C@]3(C)[C@@H]4CC=C5[C@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@H]2[C@](C)(O)[C@@H]1O 2356708232 HJWDHAWGQLFXQP-GEGAFBSSSA-N 486.693 4.587 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](C(=O)O)C(C)C)C3=O)C[C@@H]1O 2356720371 YPWGHJKEGSXKOV-JPYHZWLXSA-N 485.621 4.985 0 1 JJAF CC=CC=CC(=O)N1CC[C@]23[C@@H]4C=CC=C[C@@H]4N[C@@H]4N(C)c5cccc6c5[C@]42CCN([C@@H]6C=C(C)C)[C@H]13 2356801701 RQROCZPGHZMMQO-OUNONKGYSA-N 494.683 4.818 0 1 JJAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NCCCCc2ccccc2)C1 61921533 HAMINNVQVBABDC-AREMUKBSSA-N 489.660 4.707 0 3 JJAF Cc1cccc(C)c1NC(=O)[C@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cnccn1 103125128 PXLXIMJQHIHBFL-AREMUKBSSA-N 461.525 4.882 0 3 JJAF CCc1ccc([C@H]2CN3C(=O)CN(Cc4cccc(OC)c4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2136432 LHJXRIOXHYYEJG-OOWIMERYSA-N 493.607 4.971 0 1 JJAF biogenic CCCCCCN(C)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048561 JJTLDTAHNPTFQS-UHFFFAOYSA-N 465.598 4.584 0 1 JJAF c1cc(Nc2ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2 14949411 IWGJMDXPSOGADO-UHFFFAOYSA-N 492.576 4.525 0 1 JJAF Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3c3nnc(S)[nH]3)cc2)c2ccccc2n1 28903216 XDKBCKDIDNIGIV-RBBKRZOGSA-N 459.575 4.595 0 1 JJAF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@H]12 31356813 LUFAORPFSVMJIW-DKINLHKDSA-N 464.650 4.995 0 1 JJAF CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 40504859 XXMGSMQYAGCRLZ-UHFFFAOYSA-N 494.494 4.961 0 1 JJAF O=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(C(F)(F)F)c1 45188930 ROQDHSKUEPPKLP-UHFFFAOYSA-N 469.507 4.981 0 1 JJAF C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)nc2)CCN1C(=O)c1ccc2cc[nH]c2c1 49033116 XEHQXDOCWMOAJG-KRWDZBQOSA-N 458.949 4.870 0 1 JJAF Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1C1CCCC1 72104736 DEDOXCFPPHRNCU-UHFFFAOYSA-N 478.468 4.864 0 1 JJAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCC3CCCCC3)c3cc(OC)c(OC)cc3n2)C1 82125179 IZUHGFHGTKYLOX-FQEVSTJZSA-N 483.657 4.724 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198762 YRNGYQANXUCXKW-NOZRDPDXSA-N 496.648 4.718 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CCCC(C)C)N4C3)[C@H]2[C@@H]1C 85532582 JZOBMNIMOVGNLH-QJWBYAAZSA-N 469.622 4.822 0 1 JJAF biogenic,in-vitro Cc1ccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1 95566949 ASKXYXIEUOPGGF-UHFFFAOYSA-N 453.502 4.520 0 1 JJAF Nc1ccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)nc1 95585291 CMAJFZOMLUHYIJ-UHFFFAOYSA-N 495.920 4.707 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CCN(CC2CC2)CC1 95793783 CMKQGWCIOZCQHO-VWLOTQADSA-N 463.597 4.608 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(CC2CCCCC2)CC1 95864670 ALNHRRJXXLIIAD-RUZDIDTESA-N 496.696 4.568 0 1 JJAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3[C@@H](O)CCc3ccccc3)CC2)c1C 96941800 MJNZJLFZJKWBJT-UHSQPCAPSA-N 474.645 4.532 0 1 JJAF COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCN(C)C 100103967 OHSLAAOGIQSTLY-UHFFFAOYSA-N 452.338 4.968 0 1 JJAF COc1cc(N[C@H](c2coc3ccccc3c2=O)c2nnnn2C2CCCCC2)cc(OC)c1OC 103269346 KVGUDYXQIXQJNM-HSZRJFAPSA-N 491.548 4.512 0 1 JJAF NC(=O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCC1 118263915 YMZSRLWGOZLRLF-UHFFFAOYSA-N 460.541 4.639 0 1 JJAF CN(CC(N)=O)[C@@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 169354747 GUZKLWUGCGHFHH-SFHLNBCPSA-N 474.445 4.973 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@H](Cn5cnc6cccnc65)C4)cc23)ccn1 200793909 LNBFSJHSRZITEV-NQIIRXRSSA-N 465.561 4.667 0 1 JJAF O=C(Nc1cc(C2CCN(C3CCC3)CC2)nn1-c1ccc(Cl)cc1F)c1cnn2cccnc12 204775096 VWAHAEPOWCONDQ-UHFFFAOYSA-N 493.974 4.692 0 1 JJAF CCC(=O)[C@@H]1[C@H](c2ccc3c(I)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C 253699002 SEXMPSRXTAKRNW-LNNXQNCSSA-N 463.359 4.998 0 1 JJAF CC[C@H](C[C@H](O)[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255287526 ZPFLWOJBQDXQAY-BGWTZBKLSA-N 462.715 4.939 0 1 JJAF C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H](O)[C@H](C)[C@H]1C)OCO3 257458280 JTLHKPZZCOQRTA-NHPZXDOSSA-N 498.528 4.698 0 1 JJAF CO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@H](C)N(C)C[C@@H]1C 299857952 PCBUCYJGAZFAEG-ZGMOPQNBSA-N 479.452 4.549 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 299876534 FVZIVJJJKQBUJA-XYIYIQAKSA-N 498.708 4.913 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(CNS(=O)(=O)/C=C\c4ccc(C)cc4)[nH]c3c2)cc1 586941964 YSRPYFQLQDPSOI-YPKPFQOOSA-N 477.542 4.541 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4c[nH]cc4-c4scnc4C)[nH]c3c2)cc1 587027434 CWFSNMSBYALHIH-UHFFFAOYSA-N 465.560 4.799 0 1 JJAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12 587055495 HWYWIGDFRZLQQV-UHFFFAOYSA-N 466.346 4.959 0 1 JJAF N[C@H](Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccccc1Cl 587059671 TURDGGPGXMLKJS-QGZVFWFLSA-N 461.374 4.913 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(F)cnc(Br)c2[nH]1 587140361 DPHLJWDVJWYKHZ-ZDUSSCGKSA-N 493.761 4.718 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc2c1 587153757 BYPGNDSRLPTEMX-UHFFFAOYSA-N 498.308 4.936 0 1 JJAF CC[C@@H](c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)n1cc(I)c(C)n1 587184836 FDMPZWQCORTJIR-ZDUSSCGKSA-N 452.193 4.830 0 1 JJAF CC(C)[C@H](c1nc2c(I)cnc(Cl)c2[nH]1)N(C)C(=O)OC(C)(C)C 587197518 FXLPWMPDGOAESK-GFCCVEGCSA-N 464.735 4.780 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C[C@H](NC(=O)C(F)(F)F)c3ccsc32)[C@H]1c1ccc(F)cc1 587330260 NQPWQCVEDRJNNL-SGXKBVARSA-N 477.435 4.971 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc2O1 587332773 RYIILUKPATXBFX-URXFXBBRSA-N 452.821 4.800 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352440 OILGTZFRPQQSOD-AZGAKELHSA-N 450.462 4.748 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1OC[C@H]1CO1 587356129 IKAHSBYUKFHHRO-LUPFDQBXSA-N 450.462 4.592 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccc(OCC(=O)O)cc1)(c1ccccc1Cl)[C@@H](C2)C3=O 587417268 BEVNYDUQMFLWLT-DFBJGRDBSA-N 450.874 4.503 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C=C(N4CCOCC4)Oc4c(-c5ccccc5)cccc41)[C@@H](C2)C3=O 587441218 DSQFJCSESPIEHJ-IADCTJSHSA-N 467.521 4.571 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4CC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587444872 RJXJYZBGTRUAME-RBTNQOKQSA-N 461.558 4.912 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591315 GKNATBSFXHVKDT-RBJSKKJNSA-N 468.461 4.535 0 1 JJAF Cc1cc(C(F)(F)F)n(-c2nc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cs2)n1 587658352 MOSKNTRXENBDQR-UHFFFAOYSA-N 499.449 4.861 0 1 JJAF CCCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587686886 UCJAWIGJJATBBZ-GIPWTMENSA-N 482.191 4.885 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(I)c1O 587738060 JSRZABDJGROHHY-VPTHRUTESA-N 492.126 4.531 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587765885 UVZQJONQQHXIOU-APPDUMDISA-N 461.335 4.740 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)NC1CCN(Cc2ccccc2)CC1 587863591 CVRSELAOUWBLIJ-UHFFFAOYSA-N 474.552 4.965 0 1 JJAF Oc1cc(-c2ccc(Cl)cc2Cl)c(O)n1-c1nn(-c2ncccn2)cc1Br 587941321 UWQNLLLHDWNFKN-UHFFFAOYSA-N 467.110 4.601 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1nccs1 653730816 AQINCVNJJDJAMA-YJBOKZPZSA-N 494.612 4.650 0 1 JJAF COc1ccc2c(c1OC)[C@H](c1c(C)c3cc4c5c(c3oc1=O)CCCN5CCC4)N(C)[C@H](C)C2 962572687 QDEXICNBWRIPOL-DXPJPUQTSA-N 474.601 4.783 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1c(Br)c(C)nn1[C@@H]1CCCCO1)N(C)[C@@H](C)C2 962618899 FEKSFAQPNIFWRG-JBZDTAIVSA-N 464.404 4.636 0 1 JJAF CC(=O)Oc1ccccc1[C@]1(c2ccccc2C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962627232 FFFXFAHVVKFFKG-NLFFAJNJSA-N 485.458 4.710 0 1 JJAF Cc1c(I)c([C@@H]2c3ccsc3CCN2Cc2cccnc2)c(C)n1C 962998174 OCIZVEUPYAGDEV-FQEVSTJZSA-N 463.388 4.851 0 1 JJAF CCOC(=O)CC[C@@]1(C2CC2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016608 LFDRQSQKJCBWER-AJTFRIOCSA-N 494.975 4.922 0 1 JJAF CN1C(=O)C[C@H]2CN[C@@](c3ccc(F)cc3)(C3CCN(C(=O)OC(C)(C)C)CC3)c3cccc1c32 963018919 DAEMFNDYXUJILF-JMQGSBJISA-N 479.596 4.770 0 1 JJAF CC(=O)Nc1cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c(Cl)c(C)c1F 1772619473 LIHRXRADZIXZEX-UHFFFAOYSA-N 495.986 4.812 0 1 JJAF COc1ccc(OC[C@@H]2c3ccc(OC)cc3CC(=O)N2CCc2c[nH]c3ccccc23)cc1 1911579877 HBLLMKPYSVQMCJ-HHHXNRCGSA-N 456.542 4.933 0 1 JJAF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)C1=CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356679707 DCEVVUKCSPESMF-PKTBTDTCSA-N 462.583 4.842 0 1 JJAF CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 253995026 JNLRDLXILRYUQT-PTIZHNELSA-N 472.629 4.757 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N1CCOCC1 770774 OEYQCQVRIITDRL-BDYUSTAISA-N 456.542 4.703 0 1 JJAF CCCOc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1OCC 2840315 CFXAXYQADOZYKH-GOTSBHOMSA-N 465.502 4.520 0 1 JJAF CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@@H]3CC=CC[C@@H]3C2=O)cc1 13474156 OVLZKANHBRXYRB-YADHBBJMSA-N 462.546 4.994 0 1 JJAF S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCn1ccnc1 13782011 LKDFKUICAVMRIZ-UHFFFAOYSA-N 491.492 4.926 0 1 JJAF CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cnn(C)c2)C2=C(O)C[C@H](c3ccccc3)CC2=N1 16527437 HXUQXYWKGQUQGC-KBMIEXCESA-N 453.546 4.964 0 1 JJAF CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 58555030 MGUKYFJLHMIZJP-KJXAQDMKSA-N 477.630 4.750 0 1 JJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC(=O)N1CCCCC1 64513148 QGHQTBIYFWNRER-UHFFFAOYSA-N 481.597 4.834 0 1 JJAF CCOC(=O)C1CCN(c2nc(NCCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82129674 IYEHZLRDXJLGKL-UHFFFAOYSA-N 492.620 4.861 0 1 JJAF COc1ccccc1CNc1ncc(-c2ncc(C)o2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82167284 ZSSTVLYXMGYIIR-UHFFFAOYSA-N 462.506 4.754 0 1 JJAF CCc1cc(OC)c(-c2csc3c(N(CC4CC4)C[C@H]4CCOC4)c(OC)nn23)c(OC)c1 96172547 CGQQXFKYTFMTIP-GOSISDBHSA-N 471.623 4.904 0 1 JJAF O=Nc1cnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1OCC1CCCCC1 103192004 JKEKTNKQNJPFHO-UHFFFAOYSA-N 474.568 4.835 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccccc3)cc2o1 103249982 YBCVTAPACPAIHY-UHFFFAOYSA-N 479.544 4.512 0 1 JJAF O=S(=O)(Cc1ccccc1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148589880 ATBAEWYTYWFVIA-JOCHJYFZSA-N 474.582 4.781 0 1 JJAF COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)c1 169687599 RMASXJCYPJEBKS-XZOQPEGZSA-N 463.917 4.822 0 1 JJAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCO 169694978 UYHZJWBZHLZLFQ-XZOQPEGZSA-N 477.582 4.675 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 169695547 PKCYVCPQLZYCSW-RPBOFIJWSA-N 477.582 4.675 0 1 JJAF COCCOc1cc(F)ccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695959 LZQRURULKXKLSC-ZEQRLZLVSA-N 479.504 4.609 0 1 JJAF Cc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1Cc1ccccc1 299864751 MSOGCVMRLMLMJS-QHCPKHFHSA-N 466.994 4.551 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(NC(C)=O)ccc3Cl)[nH]c2c1 587050996 SYMPHUPSRXIAOO-UHFFFAOYSA-N 470.938 4.651 0 1 JJAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587069248 GLCHGIDOUYZVHQ-OAHLLOKOSA-N 475.401 4.956 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587117016 PRXTXLJMWGPVSL-UHFFFAOYSA-N 489.951 4.630 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587138100 AFXSOODFZOEZMG-UHFFFAOYSA-N 485.512 4.952 0 1 JJAF Cc1nc(O)c(Br)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322101 LKEJDWQDOGIVAF-SIKLNZKXSA-N 458.283 4.977 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(Br)ccc(F)c32)[C@@H]1c1ccc(F)cc1 587334132 LMSYBIAQPBZOCX-VGSWGCGISA-N 472.241 4.639 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)c1OC 587354936 WDKFKUTZJXLTRY-YIXXDRMTSA-N 496.487 4.676 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)ccc1F 587572771 WRWAFUBHELJRPX-YLJYHZDGSA-N 462.214 4.839 0 1 JJAF Cc1c(O)cc2c(c1O)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587613569 ZIKZEWYWCKUZEN-NEKDWFFYSA-N 466.445 4.562 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C[C@@H]5C[C@H]5c5ccccc5)[nH]c4c3)cc2)CC1 587959561 GWZCGYFGJMLHIV-BDYUSTAISA-N 493.655 4.951 0 1 JJAF CCOC(=O)C1=CN2CCCc3cccc(c32)[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962629738 CGPUSROLNGVWDK-HVIPQOSHSA-N 491.635 4.890 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2c[nH]c3cnc(OCc4ccccc4)cc23)N1 962698668 NOWGBULUQQKVPE-REWPJTCUSA-N 485.437 4.988 0 1 JJAF Cc1ccc(C)c([C@@]2(CCCCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962711838 SXFXKJMDDVSQNG-NZQKXSOJSA-N 467.459 4.949 0 1 JJAF Cn1nc(-c2ccccc2)c([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1Cl 962713128 NVNBREUUGCAXAO-YJBOKZPZSA-N 453.823 4.587 0 1 JJAF COc1c(C)cc([C@@]2(CC(C)(C)C(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1C 962761165 GUFZIPMZABJPDW-NTKDMRAZSA-N 463.496 4.702 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1ccc(Cl)nc1)c1cccs1 963154313 WUHJCNBCLKYHEW-SZNDQCEHSA-N 477.995 4.791 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1cccc(F)c1)c1cnn(C)c1 963841420 NXGDBECRBWUDRQ-AJTFRIOCSA-N 479.552 4.796 0 1 JJAF O=C(NC1CC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772603805 SZZSVYYEWVDKMP-UHFFFAOYSA-N 475.911 4.871 0 1 JJAF CC(C)Oc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1 1772634704 SAEPJGRKNXFTLL-XMHGGMMESA-N 450.558 4.631 0 1 JJAF Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1Cl 1772637914 FHFKMBKXODPUFW-UHFFFAOYSA-N 458.852 4.745 0 1 JJAF CCO[P@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(C)cc21 1772655365 VIVRECVMWZOBTA-WEZXKFLESA-N 461.543 4.988 0 1 JJAF COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)ccc1F 1857541147 HJWNICYTTDSUAA-UHFFFAOYSA-N 476.527 4.547 0 1 JJAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3F)[C@H]2c2ccc(F)cc2)c1 1857545140 FSLYKYUPYIMQNA-RPWUZVMVSA-N 472.495 4.650 0 1 JJAF CC(C)COc1ncc(-c2cc(F)c(-c3nc(S(=O)(=O)C4CCC4)n[nH]3)cc2F)cc1Cl 1857752952 RBIUYLHWIPLFAR-UHFFFAOYSA-N 482.940 4.826 0 1 JJAF O=C1OC[C@H](Cc2ccc(C(F)(F)F)cc2)[C@H]1Cc1ccc(I)cc1 1911580475 OYHHESWIKAGMRD-WMLDXEAASA-N 460.233 4.884 0 1 JJAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(C(F)(F)F)cc1)N(Cc1ccc(Cl)cc1)[CH]N2 2356315595 CKVDBMIBUGLHKM-FQEVSTJZSA-N 464.895 4.542 0 1 JJAF CCN1CCC[C@@H]2[C@H](C[C@@H]3CC[C@]4(O)[C@H]5C[C@@H]6[C@H](C[C@@H](C)C[C@@H]6C[C@@H]4N3)N(C)C5)C[C@H](C)C[C@H]21 2356529125 UVNAIYWPELBJEE-RAWBWDKQSA-N 471.774 4.761 0 1 JJAF CCc1nc2c(OCc3ccc(C(=O)OC)cc3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 61927309 HHDACJOUQCRKOW-UHFFFAOYSA-N 473.529 4.548 0 3 JJAF O=C(NCc1ccccn1)c1ccc(Cn2c(O)c3cc(Br)ccc3nc2=S)cc1 199401718 SOKKPJRQUDYXGG-UHFFFAOYSA-N 481.375 4.607 0 3 JJAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NCc2ccccc2)cc1 774308 PXRZTVXFZWAHMR-UHFFFAOYSA-N 474.513 4.973 0 1 JJAF CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(C3CCCC3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2129083 FFDHTCIIWWJBRP-ONOMSOESSA-N 487.600 4.549 0 1 JJAF biogenic Cc1cc(C)cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 13446892 QSOYFXSAKWGDKQ-MHZLTWQESA-N 479.580 4.718 0 1 JJAF O=C(NCC1CCNCC1)c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1 13527394 SADVXXIUDIEKNM-UHFFFAOYSA-N 495.670 4.509 0 1 JJAF COc1cc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccccc2)cc(OC)c1OC 14191417 PYZMBELGBYJDBI-VVMUCNELSA-N 452.595 4.742 0 1 JJAF O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(S(=O)(=O)NC2CCCCC2)c1 20755842 BVCAOXFNWJLULX-UHFFFAOYSA-N 483.634 4.612 0 1 JJAF O[C@@H](COc1ccccc1)CN1CCN([C@@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 26156529 QANOARAUKJDLGL-RSXGOPAZSA-N 470.535 4.852 0 1 JJAF COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2 28524704 KCKUPSFGTHKWRY-IYBDPMFKSA-N 479.518 4.514 0 1 JJAF O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1 28870385 PAACWBZGPIQJEP-UHFFFAOYSA-N 482.024 4.615 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C/CCCC[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 38992754 BQWMEQIBCWMVHJ-CGYWNPOFSA-N 463.640 4.630 0 1 JJAF COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2OC)c2cc[nH]c2n1 53275887 MZBYDNPCLRZMRW-UHFFFAOYSA-N 487.608 4.993 0 1 JJAF COc1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3cc(OC)c(OC)cc23)cc1 82136483 SAPBOHRCPCUTJC-UHFFFAOYSA-N 499.615 4.590 0 1 JJAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccc(N)cc1 84653115 JESGYMUPRAVZRP-UHFFFAOYSA-N 476.602 4.954 0 1 JJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(=O)NCc1cncs1)(C3)C2 100387784 IZDUDJSLGJQVDK-YEIZQEJRSA-N 488.053 4.581 0 1 JJAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1F 101396487 SLPPCIMDTAIRNZ-GEIIOTBESA-N 498.598 4.721 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@H](Cn5cnc6cccnc65)C4)cc23)ccn1 200793881 LNBFSJHSRZITEV-WIYYLYMNSA-N 465.561 4.667 0 1 JJAF CCCS(=O)(=O)N(CCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@H](N)CC2)C1CC1 202733302 CYVMXGATJLEPGB-JWQCQUIFSA-N 477.070 4.523 0 1 JJAF CC(=O)OC[C@]12CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]43C)[C@@H]1C[C@@H](C1=CC(=O)O[C@H]1O)O2 254193994 VSNRQJCSNGQROZ-RVHDPGLVSA-N 460.611 4.538 0 1 JJAF CCOc1ccc(Cc2nc3cc(C(=O)NCCCN(C)C)ccc3n2CCC(C)C)cc1 299839116 QDTHRNHHBMAPKU-UHFFFAOYSA-N 450.627 4.753 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586939033 YYLRHPABEJDJNQ-INIZCTEOSA-N 473.542 4.851 0 1 JJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(Br)nc3[nH]2)ccc1Cl 586963753 OMPQTFQNLSNWFT-UHFFFAOYSA-N 477.775 4.505 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(/C=C/c3ccc(Br)c(OC)c3)[nH]c2c1 586976138 DGWNCIHSVSMUGC-UXBLZVDNSA-N 464.385 4.583 0 1 JJAF O=S(=O)(c1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1)C(F)(F)F 587040179 GGCATDCTFJWFKG-UHFFFAOYSA-N 460.524 4.914 0 1 JJAF COC(=O)c1cc2nc(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c(F)c1Nc1ccccc1 587093503 FNOYETUQMJWHBK-OAQYLSRUSA-N 494.470 4.990 0 1 JJAF Cc1ccc2c3c(c4c(nc13)C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]41)-c1ccccc1C2=O 587096548 IAVLOUURVGJVDY-USPKDDAKSA-N 470.525 4.714 0 1 JJAF N[C@H](N=O)c1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2c1 587237446 JUYJEFMHPDDBAZ-RUZDIDTESA-N 497.555 4.831 0 1 JJAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Br)ccc2O1 587322205 GPEIEGXCFUKKMY-QPPBQGQZSA-N 497.272 4.909 0 1 JJAF Cc1cc2c(cc1Br)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323843 MYCUXJITPSYTKZ-OFNKIYASSA-N 468.278 4.809 0 1 JJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341794 XTADQBCNOQYAIH-KYAOISJLSA-N 453.510 4.904 0 1 JJAF COC(=O)c1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2c1c(Br)cc1n[nH]cc12 587623462 HWYCHEDVIJCBED-NSHDSACASA-N 477.359 4.708 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3ncnc4c3cnn4C)c(=O)c3ccccc23)c(O)c1 587664038 VQOCRQGQCKVMCE-UHFFFAOYSA-N 497.603 4.842 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=Cc3cc(Br)ccc3C2=O)N1 587682941 MMBPJFJWQBGSOP-APBUJDDRSA-N 451.133 4.990 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587694836 IHBBIXMOMQHJKF-QKVFXAPYSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(S(C)(=O)=O)cc2)N1 587848275 HWDWIFJHHXAAEV-CMJOXMDJSA-N 474.395 4.818 0 1 JJAF CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21 653899417 ZCANKGHYCWHDAH-WUFINQPMSA-N 499.655 4.864 0 1 JJAF COc1ccc(OC)c([C@]2(CC(C)(C)C(=O)O)NC3(CC3)Cc3ccc(Br)cc32)c1 961325107 PLNSUECNZDMOFY-XMMPIXPASA-N 474.395 4.889 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(CN3CCC3)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962573396 RRFUURSWFDHJBL-PBBNMVCDSA-N 480.649 4.763 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731237 QLVKDCRGIJIOKH-QPPBQGQZSA-N 475.413 4.828 0 1 JJAF COc1cccc(C2=C[C@]3(N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c3cc(O)ccc3O2)c1 962760469 FDGISCNRYBFWPS-PXDATVDWSA-N 467.443 4.724 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1ccc(OC)nc1 962989471 QJXRCFXHYMTCEB-HHHXNRCGSA-N 494.975 4.682 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(c1cccc(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963147109 WHEVOZCFYUHWLY-GDLZYMKVSA-N 471.601 4.848 0 1 JJAF COc1ccccc1[C@@]1(c2cccc(CN3CCN(C)CC3)c2)NCCc2c(OC)ccc(Cl)c21 963269020 DFWKMBSFAIJABS-GDLZYMKVSA-N 492.063 4.542 0 1 JJAF COC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H]1[C@@H](C)OC2=O 1772590593 OFVSCFDPUUDVQN-WKGBTHQVSA-N 459.464 4.913 0 1 JJAF COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1 1772645505 LAUXYNZDBWCHKW-NRFANRHFSA-N 464.566 4.950 0 1 JJAF COc1cc([C@H]2Oc3cc(OC)c4c(c3[C@@H]2COC(C)=O)CCc2cc(O)ccc2-4)cc(OC)c1O 2356391833 FBBYOUKVOHMURW-WTYVLRPYSA-N 492.524 4.670 0 1 JJAF CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 776739 XKIYBNLGGOOUDY-VWLOTQADSA-N 491.632 4.652 0 1 JJAF O=C(c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCCCC1)O2)N1CCC(O)CC1 789597 XEEOGGMMHJOGGT-RUZDIDTESA-N 466.597 4.781 0 1 JJAF COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(N)noc2c1 1544685 WSFOBNFSFIDIJV-UHFFFAOYSA-N 455.555 4.916 0 1 JJAF CCc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(OC)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2129789 WWUFVNPFXJXGEL-VVFBEHOQSA-N 493.607 4.971 0 1 JJAF biogenic CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4036555 DVVAWXUUBUZUBI-VPUSJEBWSA-N 457.574 4.820 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4275093 KGBGSRVEXCKQAM-OEMFJLHTSA-N 484.593 4.576 0 1 JJAF COc1ccc2c(c1)CC[C@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@@H]2O 22032716 FSRMMAHULNGWDT-OFSOJUDTSA-N 486.656 4.715 0 1 JJAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@H](N1CCCCC1)C2 28369288 JPADCKOBPNVCGJ-OAQYLSRUSA-N 471.536 4.573 0 1 JJAF CCN[C@H](CO)Sc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O 28374308 SHGKIRHJLVSHML-INIZCTEOSA-N 458.889 4.593 0 1 JJAF CC(C)NC(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1 28703007 BNBMEVXDIOFKFC-KRWDZBQOSA-N 473.533 4.918 0 1 JJAF Cc1nccn1CCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 40915810 GGXFCCYZSDQJMY-UHFFFAOYSA-N 488.053 4.881 0 1 JJAF COc1cc(C2=NO[C@]3(CCCN([C@H](C)c4ccc(F)cc4)C3=O)C2)ccc1-n1cnc(C)c1 43207682 YURKUJLYRADTIH-WXTAPIANSA-N 462.525 4.575 0 1 JJAF CC1=C(c2nc3cc(S(C)(=O)=O)ccc3n2C)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45287680 GAYJRWLMPIATQS-OAQYLSRUSA-N 488.400 4.926 0 1 JJAF COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12 53045094 KQOHKQXMRPXPAM-UHFFFAOYSA-N 496.449 4.780 0 1 JJAF CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(=O)O)cc2)n1 63540267 XBDMVBZCUOVOQX-UHFFFAOYSA-N 485.540 4.998 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(Br)cc3)nc(N(C)C(C)C)n2)cc1 82067208 MQGCFLTYTKELFF-UHFFFAOYSA-N 458.360 4.892 0 1 JJAF O=C(NCC1CCCCC1)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153495 CJCZLHAKAOVKEF-UHFFFAOYSA-N 456.590 4.957 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCc2ccccn2)cc1 82180696 VQSPWJGRVFSRDQ-UHFFFAOYSA-N 496.546 4.711 0 1 JJAF Fc1ccccc1CCNc1ncnc2c1nc(-c1cccs1)n2CCN1CCCCC1 82180849 MSPAOFUSQIEMDJ-UHFFFAOYSA-N 450.587 4.834 0 1 JJAF C[C@@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 84671804 BWCCBKUPFRNBAM-GFCCVEGCSA-N 478.355 4.816 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN2CCC[C@@H]2CO1 88367978 FSJDACURTSWGHC-CVEARBPZSA-N 475.376 4.931 0 1 JJAF COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C 95920968 VQCSFAUVYAVXEJ-UHFFFAOYSA-N 454.592 4.505 0 1 JJAF in-vitro O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 108670022 NJZQQPNMYSXORF-WOJBJXKFSA-N 452.279 4.744 0 1 JJAF C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C 299809812 YNKJSQIXVXWFBK-CAOHQSTCSA-N 488.709 4.811 0 1 JJAF COc1cccc(-c2cc(=O)n(C[C@H]3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1 299855871 GXLKSBLWRBXNHA-FQEVSTJZSA-N 496.563 4.854 0 1 JJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2c(F)cnc(Br)c2[nH]1 587167033 FUDZSTLBLRQIFN-UHFFFAOYSA-N 471.308 4.528 0 1 JJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Br)ccc(Br)c12 587495557 DUCCCWIIVXBKFK-HXUWFJFHSA-N 477.152 4.903 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1ccc(I)cc12 587573571 ZTPVZQPEMYBHAB-KNQAVFIVSA-N 470.262 4.800 0 1 JJAF COc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1OC(F)F 587655469 IMVCIWDTMRRQKJ-UHFFFAOYSA-N 458.367 4.640 0 1 JJAF COCCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587751813 ZBJBKVLTFJDRTB-PXIJXODZSA-N 459.400 4.658 0 1 JJAF CC[C@H](C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC)n1nc(C)c(Br)c1C 587867458 ZUDWSLPGHVVZIE-CQSZACIVSA-N 486.292 4.840 0 1 JJAF C[C@H]1CCc2cc(C(=O)N(C)Cc3ccnc4ccccc34)ccc2N1C(=O)c1ccc(O)cc1O 653666158 MUQIBOPZUADQEJ-SFHVURJKSA-N 481.552 4.900 0 1 JJAF COC(=O)c1ccc([C@]2(c3cccnc3Cl)c3ccsc3CCN2Cc2cccn2C)o1 962377637 XJBRQJBTTDOAQV-XMMPIXPASA-N 467.978 4.865 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1cc(C)c(C)cc1I)N(C)[C@H](C)C2 962624115 DLFKNGXXECQIKP-JLTOFOAXSA-N 451.348 4.891 0 1 JJAF COc1c(Br)ccc(Cl)c1[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962641973 YZWHVXWEICFNQS-KDOFPFPSSA-N 494.691 4.872 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(OC)c(C)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970315 RTULWVKRPSRVFB-HOYKHHGWSA-N 481.923 4.511 0 1 JJAF COc1cc2c(cc1OC)C1(C=C(C(F)F)OC(C(F)F)=C1)N(C(=O)c1ccccc1N)CC2 963155490 HNIKRLPWUUVBQN-UHFFFAOYSA-N 478.442 4.508 0 1 JJAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1)C(F)(F)F 1772612640 NVHOOOQFDVIAGG-QHCPKHFHSA-N 472.442 4.545 0 1 JJAF Oc1c(F)cc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1F 1772635439 SYVJZFYIGZRGEF-UHFFFAOYSA-N 487.510 4.550 0 1 JJAF CNC(=O)c1cc(F)cc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)cs4)CC3)n2)c1 1772655670 OQQDCZCPECONEK-UHFFFAOYSA-N 489.580 4.621 0 1 JJAF O=C(O)c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1CO2 3790695 JCTHPKYFASULAO-JOCHJYFZSA-N 490.002 4.732 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1OC 4211705 IRGSSMOMSPFLRJ-LADGPHEKSA-N 450.922 4.765 0 1 JJAF COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1 4238278 ZBJBTPRLYOBPFR-UHFFFAOYSA-N 471.542 4.724 0 1 JJAF Cc1cc(C)cc(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1 8610757 IFQJLAIFSYOVAU-QFIPXVFZSA-N 467.573 4.771 0 1 JJAF CC(C)N1CCN(CCN2CCN([C@H]3C[C@@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O 26670212 ZUXJOYPLVRUXPM-AHWVRZQESA-N 485.047 4.819 0 1 JJAF CCCOc1oc(=O)c2cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c1Cl 27635453 VXIFJHOPVJGUPF-KRWDZBQOSA-N 452.935 4.723 0 1 JJAF CC[C@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21 34209082 FXSBDVDBRNRBMH-UNZKAFMDSA-N 461.606 4.810 0 1 JJAF CCOC(=O)c1c(NCCc2ccccn2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40933138 XSMJAVZBPOPBJN-UHFFFAOYSA-N 472.570 4.584 0 1 JJAF CN(C)CCCN(C)C(=O)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)c1ccccc1 45168266 ZSRGYBZUOFACDY-UHFFFAOYSA-N 475.614 4.569 0 1 JJAF CC(C)Oc1cc(F)ccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 59286407 RXNKHFMVFKNIIL-UHFFFAOYSA-N 458.839 4.774 0 1 JJAF CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccc(Cl)c2Cl)C(=O)O)cc1 66074571 QMILRANRIHYFGW-SFHVURJKSA-N 475.332 4.619 0 1 JJAF COc1ccc2c(c1)C[C@H](c1nc(NCc3ccccn3)c3cc(-c4cn[nH]c4)ccc3n1)CO2 66100634 RCFJDYWYYZQUTM-IBGZPJMESA-N 464.529 4.754 0 1 JJAF CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 72180909 MRAOFFFVZQWILN-UHFFFAOYSA-N 491.621 4.826 0 1 JJAF Cc1cccc(N2CCN(C[C@H](O)COc3ccc(F)cc3C(=O)CCc3ccc(F)cc3)CC2)c1 73167360 AIWWBAPMRKJMNF-SANMLTNESA-N 494.582 4.651 0 1 JJAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCc3cccs3)c2cc1OC 82125523 PQBGJPZPWFHQJL-UHFFFAOYSA-N 467.639 4.775 0 1 JJAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCc3ccc(C)cc3)c3cc(OC)c(OC)cc3n2)C1 82130800 HWOYHVJNLAOPDD-NRFANRHFSA-N 491.636 4.652 0 1 JJAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144321 CCONTZAIEZTKLJ-KDURUIRLSA-N 482.625 4.524 0 1 JJAF C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 96167578 SSDFTYWIYVWCIE-UHFFFAOYSA-N 454.534 4.654 0 1 JJAF COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CC[C@@](C)(CCCC(C)(C)O)O4)O2)cc(O)c1OC 96923993 ZMYCAMWWCDPOSK-UZTOHYMASA-N 486.561 4.846 0 1 JJAF CC1(C)CCN([C@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c21 101668341 VCUKLUXLHVYSAD-HJPZMGHTSA-N 473.539 4.954 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)CCCO1 114820975 ZWRRWHLGGOBSMY-OAHLLOKOSA-N 463.365 4.788 0 1 JJAF CC(C)CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977168 NQVFBGNEVXNXSD-DEOSSOPVSA-N 477.070 4.603 0 1 JJAF Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccccc2n1 115990501 UCDNJCAQEUFACH-GHTZIAJQSA-N 453.550 4.721 0 1 JJAF CC(C)(O)[C@@H]1[C@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]42C)[C@H]13 119316492 TUGGKIJIUJBTCO-QOROAIMZSA-N 488.709 4.706 0 1 JJAF in-man O=C(NCCc1ccc(-c2ccccc2)cc1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 169149768 LZCKBXGREMRBKP-UHFFFAOYSA-N 463.581 4.879 0 1 JJAF COc1cccc(-n2cc3nc(-c4ccccc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1 169329313 XLNSZAXZGNXSDE-NRFANRHFSA-N 471.605 4.687 0 1 JJAF CO[C@@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@H]1N 207255616 FIWUALBYNQLBJL-LKAHQIDLSA-N 484.522 4.977 0 1 JJAF NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NCc1ccccc1 208994812 WZQASQFQJUZSSE-UHFFFAOYSA-N 452.523 4.698 0 1 JJAF in-vitro Cc1cc(C2CCC2)c(-c2n[nH]c(CO)n2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 220775670 URBNUNLZSSCSKN-UHFFFAOYSA-N 473.552 4.513 0 1 JJAF O=C(Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1)c1cccs1 261506662 SSLHKNBKUBAHJY-HDJSIYSDSA-N 488.245 4.919 0 1 JJAF in-man COc1ccc2c(C)c(CCc3nc4ccc(I)cc4[nH]3)c(=O)oc2c1C 586919133 VLYLSZTZOMBGAA-UHFFFAOYSA-N 474.298 4.685 0 1 JJAF O=C(O)[C@H]1[C@@H](c2nc3cnccc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010480 KSKDQNSIWXJFLJ-CLBUKXALSA-N 461.947 4.588 0 1 JJAF Cc1ccc(S(=O)(=O)NNC2=CCc3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)C2)cc1 587102297 NCLPYUOFHXBPRZ-UHFFFAOYSA-N 481.577 4.529 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)nc12 587239098 HTPHASKPFGDILO-QURLWZIUSA-N 465.392 4.584 0 1 JJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(Br)cc(OC(F)(F)F)c3[nH]1)C2 587247619 VCQVSXRTIMQBGL-SFHVURJKSA-N 456.262 4.576 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccccc1I)[C@@H](C2)C3=O 587427542 JILOQFWGPXTMRV-MBSDFSHPSA-N 468.290 4.991 0 1 JJAF COC(=O)c1ccc(OCCCOc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587442968 SBQLQTKWXPAMJT-YIXXDRMTSA-N 474.509 4.818 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c(OC)c1OC 587537438 FLAQQUNHTIPDJR-DYESRHJHSA-N 487.302 4.883 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542393 GZLYZRKCXLGJFF-XMSQKQJNSA-N 451.276 4.814 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547464 SXKMLBUNGPBTSS-HYBUGGRVSA-N 487.291 4.688 0 1 JJAF CC(C)(C)OC(=O)n1nc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccnc21 587580359 HTNHPAXAKVPFBD-GCJKJVERSA-N 459.458 4.623 0 1 JJAF O=C(O)CN1c2ccccc2C2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587587426 MVLLPIQMTUKQIL-VWLOTQADSA-N 465.461 4.834 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587758865 DRFWHWNCZMLBRU-YHAMSUFESA-N 491.360 4.844 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)CC1 587770757 UCTGMQNZDQMMHJ-UPCLLVRISA-N 475.402 4.849 0 1 JJAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587791021 DZEMVILGFLICIJ-ZAMGYDSWSA-N 489.341 4.588 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587829768 YABUKBQWGJWOHB-JKXTWKSPSA-N 454.380 4.522 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)N1 587849732 NIPPMWGBVLRFBG-WHEQGISXSA-N 475.383 4.677 0 1 JJAF O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccc(-n3ccnc3)nn2)cc1 653765621 VPQFKEUKHREBHN-UHFFFAOYSA-N 463.497 4.588 0 1 JJAF COc1ccc([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1CSc1nc[nH]n1 962378406 YINDNALEJPQHGG-DEOSSOPVSA-N 465.648 4.827 0 1 JJAF NC(=O)N1CCc2sccc2[C@@]1(Cc1ccc(F)cc1)c1ccccc1I 962703823 FRNCFNPBPMXTTC-OAQYLSRUSA-N 492.357 4.915 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](C[C@H](C(=O)O)c2cccc(F)c2)(c2ccc(Cl)cc2)N1 962918476 IDDBZOPAICSBSJ-XTJBDQBJSA-N 471.887 4.719 0 1 JJAF CCOC(=O)c1[nH]c2ccccc2c1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963134126 BOEJWVMALWTUAW-HHHXNRCGSA-N 499.567 4.732 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccc3cc(C)ccc3n1)N(C(=O)c1ccccc1N)CC2 963138483 IYXYJFCZBLSPSD-AREMUKBSSA-N 453.542 4.931 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)CCCC(=O)c1ccnc(Cl)c1 963153367 VQNPFDSSUZEMHY-NYHFZMIOSA-N 479.986 4.706 0 1 JJAF Nc1ccccc1-c1nc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cs1 963171390 JLTUXQDTOCNOHM-SUMWQHHRSA-N 453.873 4.753 0 1 JJAF Cc1cc2c(cc1O)[C@](Cc1ccccc1F)(c1cccc(Br)c1)N[C@H](C(=O)O)C2 963528393 SDQNWFIBXDCIIV-URXFXBBRSA-N 470.338 4.687 0 1 JJAF NC(=O)c1cc(NC(=O)c2cc(-c3ncc(F)cc3Cl)ccc2Cl)n(-c2ccccc2)n1 1772590848 WMUKTRLOVLSAME-UHFFFAOYSA-N 470.291 4.731 0 1 JJAF Cc1nc(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]1 1857768553 LXKNMILYYJXXKE-PXDATVDWSA-N 487.648 4.960 0 1 JJAF O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 1857770153 SMCWUBAJDPUTDT-UHFFFAOYSA-N 472.416 4.614 0 1 JJAF C[C@@H](Oc1cncc(-c2cnn(C3CCN(CC(N)=O)CC3)c2)c1)c1c(Cl)ccc(F)c1Cl 1911583042 SFQMXFAAJRZASN-CQSZACIVSA-N 492.382 4.653 0 1 JJAF CC(C)=CCc1c(O)cc(C=Cc2cc(O)c3c(c2)C[C@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]2(C)O3)cc1O 2356688135 OYMAGMAEFPAAGU-WLIZDUGGSA-N 480.601 4.944 0 1 JJAF C[C@@]12C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 36389042 IRLNPOLVDXCYFV-HROVAUBSSA-N 472.972 4.817 0 3 JJAF CC(C)CCNS(=O)(=O)c1cc(C(=O)N[C@@H]2CCc3ccccc32)c(Cl)cc1Cl 590318 UENWWIRFGMDEQJ-LJQANCHMSA-N 455.407 4.735 0 1 JJAF C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2ccccc12)C(=O)Nc1ccccc1 1547909 SIXCSUPVBMXKDU-SIBVEZHUSA-N 499.998 4.978 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)cc(OC)c1 4080516 VLQMEHRIZKHDFH-GMAHTHKFSA-N 470.978 4.869 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153693 AXCMRIQGKLAJQM-KMDNEMHUSA-N 497.595 4.581 0 1 JJAF C[C@@](Cc1ccc(OCCCCC2CCNCC2)cc1)(NC(=O)OCc1ccccc1)C(=O)O 13738113 IKOXACPWIICGEL-MHZLTWQESA-N 468.594 4.548 0 1 JJAF O=C(N[C@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 22939471 FPCGZBYCAHIMKC-JFOAYEOESA-N 471.689 4.748 0 1 JJAF CC[C@]1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 27426553 PBDGWGCGORSKMS-CJFMBICVSA-N 455.576 4.764 0 1 JJAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC 42891193 BADLGKGMDLCRRC-DEOSSOPVSA-N 496.648 4.654 0 1 JJAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 43014651 ALBJJCQBALDOKO-GGAORHGYSA-N 463.361 4.590 0 1 JJAF CCc1ccc(S(=O)(=O)Nc2cccc(CCN3CCC(N4CCCCC4)CC3)c2)cc1 45230004 VVAJWIOPHHKDFX-UHFFFAOYSA-N 455.668 4.543 0 1 JJAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(C)o3)cc2)o1)C1CCCCC1 45289342 LSSJSWYYURXHSU-QHCPKHFHSA-N 463.534 4.525 0 1 JJAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(C(=O)O)cc2n1-c1ccccc1 64528338 WBRXTYDORHPIAB-UHFFFAOYSA-N 473.504 4.614 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCc3ccccn3)co2)cc1 82070796 DSZMYPJWSGXUJF-IBGZPJMESA-N 465.550 4.600 0 1 JJAF O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccc(Cl)cc2)n1 82086018 MOLCTTWDSPTGOO-NRFANRHFSA-N 484.021 4.791 0 1 JJAF CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143196 NHJCTTFUGRYFDC-APWZRJJASA-N 456.587 4.690 0 1 JJAF C[C@@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196806 NTRZZFRYEWIUKU-UCGXPXSYSA-N 474.601 4.650 0 1 JJAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82199031 LFXQNIPNKVYSDP-GIJMSBLHSA-N 472.670 4.932 0 1 JJAF Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1 84651889 IRYGGLVEWCKQCD-VWLOTQADSA-N 454.526 4.817 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CC5CCCCC5)N4C3)[C@H]2[C@@H]1C 85532606 HJXUJLZGVFLNMQ-KUAMZUJPSA-N 481.633 4.966 0 1 JJAF biogenic,in-vitro CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 95571635 QKDLBYSWRHMFOW-NVSKSXHLSA-N 460.961 4.681 0 1 JJAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95689649 LRUQUVHRPDASPT-GOHWNWGWSA-N 494.636 4.547 0 1 JJAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1 95873982 SORQUOGGBYJUHP-JCYYIGJDSA-N 474.576 4.566 0 1 JJAF CCCN(CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3[nH]c(=S)[nH]c3cc2C1 96923984 LDKNODGFUIWIJS-JOCHJYFZSA-N 479.694 4.626 0 1 JJAF CC1(C)CC2=Nc3nc(SCCN4CCOCC4)nc(O)c3[C@H](c3cccs3)C2=C(O)C1 102597373 RENICGPZUJNSDS-GOSISDBHSA-N 472.636 4.518 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 103018666 ZSXCQUHBSATCCZ-VVGNYVCESA-N 483.608 4.695 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)[C@H]1CC[C@H](C2)N1 113219051 WSPSSCWJQMVPSM-OXQOHEQNSA-N 450.464 4.759 0 1 JJAF CC(C)(O)[C@H]1[C@@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@H]4[C@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]24C)[C@H]13 118937500 TUGGKIJIUJBTCO-LNPCZIOGSA-N 488.709 4.706 0 1 JJAF endogenous,in-man O=S(=O)(Nc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccccc1 142297421 HLGMMJAGZSAIBQ-UHFFFAOYSA-N 466.526 4.854 0 1 JJAF COc1cc(-c2cnn(C)c2CO)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207707570 LWFYUTQUMRUJGZ-UHFFFAOYSA-N 498.587 4.514 0 1 JJAF CCOc1ccc2ccccc2c1C(=O)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221062728 TYELYEKZAHALAN-JQHSSLGASA-N 456.468 4.905 0 1 JJAF O=C(Nc1ccccc1)Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1 261170182 SVJBKVBBFFKKAE-SAABIXHNSA-N 464.547 4.827 0 1 JJAF Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=O)(=O)C2CC2)c1 473149144 HXDPJZZZCAYSRL-UHFFFAOYSA-N 463.527 4.867 0 1 JJAF CCCOc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1Br 587006233 KAHDDVCHLBVQPY-UHFFFAOYSA-N 451.122 4.586 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C[C@H]2CCCC[C@@H]21 587026596 LQEVFFYJBNYGLZ-QDSKXPNFSA-N 464.635 4.532 0 1 JJAF O=S(=O)(c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1)C(F)(F)F 587080778 GDVNTLMDPIABAY-UHFFFAOYSA-N 477.855 4.887 0 1 JJAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(F)cc(Br)cc2[nH]1 587179856 ANXZJONOQGPJNQ-SSDOTTSWSA-N 463.092 4.904 0 1 JJAF CCCOc1cc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587201967 DRYDFPKRYYCHFH-KRWDZBQOSA-N 476.327 4.556 0 1 JJAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587203773 UDOPTPXRDYEXHE-CQSZACIVSA-N 475.345 4.523 0 1 JJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2c(Br)ccnc2[nH]1 587231700 UYXPENVNRXYRCL-UHFFFAOYSA-N 452.312 4.610 0 1 JJAF Nc1ccc(O)c2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338781 RMGYBRDDAYFJES-YWEHKCAJSA-N 467.452 4.666 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O)cc(O)c1C2=O 587356458 PLWOSAVFKZLUJM-UHSQPCAPSA-N 498.462 4.804 0 1 JJAF CCOC(=O)[C@]1(c2c(F)cccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553424 AVUSIQFVNJSRLS-WMZHIEFXSA-N 487.277 4.714 0 1 JJAF Cc1cc(I)cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1N 587571941 SINBVLJXMKNHCR-AVRDEDQJSA-N 487.293 4.764 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581245 VCBAQFDOJGLUAZ-JYFHCDHNSA-N 468.465 4.751 0 1 JJAF O=C(O)c1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606633 DYNIRIBSBUXMLM-QDPGVEIFSA-N 464.429 4.540 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1 587692201 FVUBOXGOTXBVMN-GIPWTMENSA-N 456.739 4.893 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587707463 VYOREADSDSBBQT-LAJNKCICSA-N 482.296 4.841 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(C(F)(F)F)cc12 587716987 WOGDLMQOUVWCRL-CFMSYZGJSA-N 485.275 4.803 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(I)ccc2F)N1 587738332 MYWPAJSJTTYUOK-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc(OCc3ccccc3)ccc1Br)NCC2 962919634 BVFCSTAESXRJBV-DEOSSOPVSA-N 465.391 4.965 0 1 JJAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(Br)cc1O 963179130 PLZLMCTXDXPEQV-MEDUHNTESA-N 480.664 4.524 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1O[C@@H]1C[C@H]2OC[C@H](OC)[C@H]2O1 1772611536 CMDXLFALYMWXLO-WKRCXCSHSA-N 496.322 4.736 0 1 JJAF CC(C)(Oc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1)[C@@H]1CCCO1 1772627603 CBDXQJVYVSZIOA-NOXFTYBFSA-N 461.610 4.674 0 1 JJAF CC1(C)OC[C@@H](CNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)O1 1772632564 ODALSVNBOQRRHI-VSFZPWCASA-N 469.545 4.753 0 1 JJAF CCOc1cc(Cl)c(C(=O)NC(=O)Nc2ncc(-c3ccccc3)s2)cc1N1CCOCC1 1911575468 MZNISHKQAKRHPP-UHFFFAOYSA-N 486.981 4.661 0 1 JJAF C[C@H](CC(=O)[C@H](O)C(C)(C)O)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(=CC[C@@H](O)C4(C)C)CC3=CC[C@@]12C 2356489563 BLFKBZDMCGJGMK-NHVGYJOXSA-N 484.677 4.699 0 1 JJAF CC(=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)[C@@H](C)CO 2356581691 GEUZMMXOSWUBAU-BXIOWRCXSA-N 462.715 4.795 0 1 JJAF CC[C@@H]1C[C@H]2C=C[C@H]1[C@H]([C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)[C@H]2C1=CCN=C1 2356818797 DWOUAXPQSQUKRZ-LJMWFOIMSA-N 465.590 4.700 0 1 JJAF COc1c(Br)cc(-c2coc3c(OC)c(O)ccc3c2=O)cc1Br 2356826112 HHOLZTZHJNHEPV-UHFFFAOYSA-N 456.086 4.708 0 1 JJAF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N1CCC(n2c(O)nc3ccccc32)CC1 72121482 DLJFBZLIUCVRJF-DEOSSOPVSA-N 471.565 4.701 0 3 JJAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 789092 DDFDODNYXKPJQV-ILBGXUMGSA-N 491.632 4.964 0 1 JJAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3ccco3)C2)cc1 792063 FXTCQSXQDFUHDN-JWQCQUIFSA-N 492.591 4.875 0 1 JJAF COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCC(O)CC4)c3n2)cc1 13470844 WTXFVAGCQDPZDS-UHFFFAOYSA-N 488.592 4.544 0 1 JJAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cccn2)c1C 13492881 ZJLHLNFPEQWJRL-UHFFFAOYSA-N 475.530 4.659 0 1 JJAF COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)CC1 28820007 VCCYTIFUNPMUAI-ZYQDXHPFSA-N 453.671 4.805 0 1 JJAF O=C(c1cc[n+]([O-])cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1 29133060 UVYDBEOMZNPYJF-UHFFFAOYSA-N 457.574 4.631 0 1 JJAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 29252746 BZXGPJRCGVBSOK-UHFFFAOYSA-N 465.421 4.502 0 1 JJAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1F)c1ccccc1F)C2 34014829 VHPMWTFTLVYECR-AREMUKBSSA-N 483.467 4.623 0 1 JJAF COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC 40424038 XYAUEJZEYBWBSI-UHFFFAOYSA-N 484.543 4.570 0 1 JJAF Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccn2)cc1C 40766822 XPNIAZZIDVYNBI-UHFFFAOYSA-N 473.577 4.960 0 1 JJAF COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1 40876091 KPQLWJWAGXJIST-GTJPDFRWSA-N 470.349 4.892 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCCNc1ccccc1)CCc1cc2c(cc1-3)OCO2 49807910 BRNHZXILANUSDI-UHFFFAOYSA-N 455.534 4.969 0 1 JJAF in-vivo CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82214153 FXVVAWOZPKGQES-KIWHWNASSA-N 478.633 4.934 0 1 JJAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccncc2)cc1 95583942 WCUQZNIKMIAIFN-UHFFFAOYSA-N 472.595 4.674 0 1 JJAF COC(=O)c1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OCCOC(C)C)cc1 103997805 NRKXWAJZVVKIMZ-QFIPXVFZSA-N 455.551 4.886 0 1 JJAF CCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3 117678561 UHCBVICNHRMFMX-DCFCRPKGSA-N 453.627 4.670 0 1 JJAF CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1 169327118 PTVGLYCCRJTXSW-UHFFFAOYSA-N 455.457 4.766 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 169696136 YVEFGWILWQLGAP-DNQXCXABSA-N 492.597 4.642 0 1 JJAF N=C(CC1CCCCC1)[P@@](=O)(O)C[C@@H](Cc1ccccc1I)C(=O)O 169718197 NGVQCLWZKXLATH-OAHLLOKOSA-N 477.279 4.753 0 1 JJAF COc1ccc2cc3n(cc-2/c1=N/CCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 169725099 DGAFJUHJQSFWIQ-ZIADKAODSA-N 454.526 4.923 0 1 JJAF COc1cccc([C@H]2c3c(c(O)n(-c4ccc(C(=O)O)cc4)c3O)ON2c2ccc(C)cc2)c1 169728034 PFIUFDLHDXQMTD-QFIPXVFZSA-N 458.470 4.807 0 1 JJAF Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C)(C)CC3)CC2)c(C)o1 205611920 KKACEYZSTCDBIG-UHFFFAOYSA-N 466.670 4.799 0 1 JJAF CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccc(C)cc1 254044326 DXTNBDZJUXFKHY-GVAUOCQISA-N 450.558 4.849 0 1 JJAF CC(C)[C@@H](C)CC[C@H]1CO[C@@H](O)C[C@@]2(C)[C@@H]([C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=O)CC[C@H]12 255231896 MDENNNIXNILBOV-ZEOGMEQMSA-N 464.687 4.563 0 1 JJAF Cc1nc(C(=O)N2CCCC[C@H]2Cn2ccc3c(O)cccc3c2=O)c(-c2ccc(F)cc2)s1 299853140 GKLCFHOWTGKAFS-IBGZPJMESA-N 477.561 4.973 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)N[C@H](C)CN(C)C 299875882 DQVGEUDTZIPWGE-NBYOPXRUSA-N 471.601 4.910 0 1 JJAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCC4CCCCC4)C[C@H]3C(=O)NCCC#N)ccc2c1 299881746 OOALUQJNLDIRKI-BAURHKQJSA-N 491.632 4.548 0 1 JJAF Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O 473179712 DYIORFJIMPDACJ-AAIMPIBUSA-N 499.007 4.603 0 1 JJAF CC1=C(c2ccc3nc(C[C@@H](NC(=O)OC(C)(C)C)c4cccc(Cl)c4)[nH]c3c2)NNC(=O)C1 587072417 WCDDGGSPKIHPIQ-LJQANCHMSA-N 481.984 4.780 0 1 JJAF CN1CCN(c2ccc3nc(CSc4nnc(-c5ccccc5F)n4-c4ccccc4)[nH]c3c2)CC1 587153518 TWBKHLPPXQLFDW-UHFFFAOYSA-N 499.619 4.994 0 1 JJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c12 587167790 DUJPPEFROHRWQE-UHFFFAOYSA-N 462.920 4.911 0 1 JJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3c(F)cnc(Br)c3[nH]2)c(C2CC2)n1 587230626 VNABIWMIESUJEC-UHFFFAOYSA-N 462.323 4.824 0 1 JJAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cccc(I)c2[nH]1 587258384 JOCGRTNQVWXWPV-KRWDZBQOSA-N 470.314 4.739 0 1 JJAF C[C@@]1(c2ccccc2NC(=O)CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338129 QMOLDFCNARPVCG-AHWVRZQESA-N 463.461 4.609 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(OC)c(OC)c2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587523477 JAPZOSDPEPEEBP-MHZLTWQESA-N 468.546 4.795 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575048 ADQPSWWMODPNJJ-UWUFEASWSA-N 461.514 4.858 0 1 JJAF COCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587680205 UBSWJPKGEFGSKG-NSPYISDASA-N 473.180 5.000 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723906 CTVUZBKBPSUIRR-QKVFXAPYSA-N 454.311 4.769 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c(I)n[nH]c23)N1 587731171 HPQYJDFEPFQMSA-VXJOIVPMSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3noc(CN4CCCC4)n3)cc2)N1 587764983 HWFZNPAKZVHKHD-RCDICMHDSA-N 471.374 4.858 0 1 JJAF CCOc1ccc(OCC)c(-c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)c1 587778560 PJBRKIRTWZMJFS-UHFFFAOYSA-N 467.547 4.837 0 1 JJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587790935 KIEUPZPTUZCPIF-BIBXISHDSA-N 461.331 4.878 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)CCC(=O)O)(c2cccs2)N1 587849223 RKUTXMYCUWVSHX-MPBGBICISA-N 454.361 4.642 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn2cc(C(F)(F)F)ccc2n1 587860887 IEOZRBYKTYUIEW-UHFFFAOYSA-N 454.330 4.933 0 1 JJAF CCCCOc1ccc([C@]2(c3ccc(OC(C)=O)cc3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962925795 QWBDQJUZZWXUAT-SSEXGKCCSA-N 486.612 4.930 0 1 JJAF Cn1c(Cc2ccccc2)ccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926114 LNGRSFWZSABXOA-BDYUSTAISA-N 454.526 4.802 0 1 JJAF CCc1cccc2c([C@@]3(C)N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)cn(CC(=O)O)c12 963176503 IMRYOBQYOFNCPL-UZUQRXQVSA-N 494.897 4.823 0 1 JJAF COc1ccc2c(c1OC)[C@@H](C1(C(F)F)CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808898 UTKYJJZZPCKRIU-QFIPXVFZSA-N 454.473 4.539 0 1 JJAF Cc1cccc(C)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772581099 IFWSJDZVTJYWLV-GMAHTHKFSA-N 490.575 4.873 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)[C@H]1C[C@H]1c1ccccc1 1772624437 ITHIBWRUHZTHJU-HOIFWPIMSA-N 468.962 4.538 0 1 JJAF COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(C)c3)N2S(=O)(=O)c2ccccc2)cc1 1857559150 RMTHZNLKJKJOSN-DQEYMECFSA-N 463.555 4.892 0 1 JJAF Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(Cc4ccc(F)cc4)CC3)CC2)c(C)c1 1857579993 VDHWMHFGZFBLIS-UHFFFAOYSA-N 458.643 4.859 0 1 JJAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(F)c(Cl)c1 1857588986 RXYKHFJWSKCMHB-UHFFFAOYSA-N 452.917 4.683 0 1 JJAF CC(C)(CC(c1ccc(F)cc1)c1ccc(F)cc1)NC[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 1911578116 RYWZACHGFMRELL-XMMPIXPASA-N 482.527 4.625 0 1 JJAF CCC=CCC=CC[C@H](O)[C@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@H](N)C(=O)O 2356387736 GIIVKOKEBBFSDI-VABKMULXSA-N 463.640 4.643 0 1 JJAF CC(C)(O)C=CC[C@](C)(O)[C@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2356453398 XLMGQIWAQRLJOD-WSIUABDISA-N 492.741 4.586 0 1 JJAF C[C@@H](CCC(=O)NCC1CCOCC1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356746439 WNKIIDDBFJUKFC-UXCOZVJFSA-N 489.741 4.936 0 1 JJAF CC(=O)CC[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CC[C@H](C)CC(=O)CC[C@@H](CO)OC(C)=O 2356793860 KTROAEAAQRAPMQ-NVHPMKDHSA-N 452.632 4.837 0 1 JJAF COC(=O)c1ccc(CN2C(=O)[C@]3(CC(C)=C[C@@H](C)O3)c3c(Br)cccc32)cc1 36381599 DNLQTVPWURVAKN-CMJOXMDJSA-N 456.336 4.733 0 3 JJAF Cc1cccc(C)c1-n1nnnc1[C@H](c1ccnc2ccccc12)N(CCN(C)C)Cc1ccccc1 95571169 AHKCLEFDKBUQSD-LJAQVGFWSA-N 491.643 4.981 0 3 JJAF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2)cc1OC 4211235 WZKAYDHYHYETCM-ZCYQVOJMSA-N 464.949 4.808 0 1 JJAF CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)CC(C)C)c1O 13582299 RWJQFJBJUPTMBH-UHFFFAOYSA-N 452.555 4.992 0 1 JJAF C#C[C@@H](O)CCCCCCCCC#C[C@H](O)CC[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C 14769207 UDCALBBVQCJVFB-XJYHXZFBSA-N 470.694 4.725 0 1 JJAF biogenic COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)[C@H](C)C3)cc2)cc1 22924594 RSOCHPRSLOSOOO-NHCUHLMSSA-N 456.652 4.928 0 1 JJAF CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O 42888154 KELNBNJQBQGRDM-UHFFFAOYSA-N 468.340 4.919 0 1 JJAF COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2CCc2ccccc2)cc1 43061327 ZOHNJGGAOGJSFT-DEOSSOPVSA-N 468.553 4.927 0 1 JJAF CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@@H](C)N(C)C[C@H]1C 45193670 PCBUCYJGAZFAEG-QPEXZQMSSA-N 479.452 4.549 0 1 JJAF CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Nc4ccccc4)cc3)c(C(N)=O)c1N2 45348153 HJOPCSCHXHRCGN-UHFFFAOYSA-N 482.588 4.633 0 1 JJAF N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(I)cc1)C(=O)O 66124288 QSPKVMUWYRTXFZ-FQEVSTJZSA-N 489.378 4.728 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066656 GXBXUVZGAFQHKJ-ROUUACIJSA-N 479.581 4.784 0 1 JJAF COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(NCc3cccs3)c2cc1OC 82118472 XRVAPNPRXGPUTM-UHFFFAOYSA-N 481.578 4.536 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185527 FHTCLKSPZUPINJ-UHFFFAOYSA-N 478.959 4.910 0 1 JJAF Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12 84587669 LJPAFJGPXZHKBA-NYYWCZLTSA-N 462.981 4.985 0 1 JJAF Cn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cccc21 84670406 CNQZSPANPDHALU-UHFFFAOYSA-N 482.466 4.748 0 1 JJAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@H]34)cc2)c1 95873713 YRONVPSRGAJUBK-QQJNOOCOSA-N 490.669 4.584 0 1 JJAF C/C=C/[C@@H]1O[C@@H]([C@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)CCCC(=O)O)C[C@@H](O)[C@@H]1C 95920529 SSWVBXXPYARFKL-PUAIALDQSA-N 476.654 4.725 0 1 JJAF in-vitro C[C@@H](Nc1ncnc2c(C(N)=O)cc(F)cc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1 114345585 IGFVLPPIRBECDD-GFCCVEGCSA-N 498.440 4.707 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)nc31)CNCCC2 115015866 UYQLWHKTXUXOLK-UHFFFAOYSA-N 469.372 4.646 0 1 JJAF CCC[C@@H](Nc1cncc(-c2ccc(OCCCN3CCN(C)CC3)c(OC)c2)n1)c1cccnc1 138852033 ZZGNJOGYKKOCIM-XMMPIXPASA-N 490.652 4.517 0 1 JJAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cccc(Cl)c3)ccc2[nH]1 141283035 LWOSLVFFYZVTSO-PWECECGKSA-N 476.920 4.805 0 1 JJAF CC[C@H](C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1)C(=O)O 145507739 JPXNKJSYJBEICY-JBYOLUDKSA-N 467.547 4.626 0 1 JJAF C[C@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@@H](C)O)c3)[C@H]3CS[C@@H](CCCCCO)[C@@H]32)c1 169364792 YAVVBUPIJGQGPK-PODLXVEASA-N 498.689 4.636 0 1 JJAF CC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CNCC[C@H]4c4ccccc4)cc23)cc1 205026812 PDKVZEVLEOZULX-JYFHCDHNSA-N 454.574 4.893 0 1 JJAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4c(C)n[nH]c4C)cc2)CC3)n1 224947092 RNIDGDNODCTPSJ-UHFFFAOYSA-N 465.565 4.610 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)CN(C)[C@]12C(=O)Nc1ccccc12 253920720 OCCFQVNBMSSLPG-XNZIZSAOSA-N 488.971 4.659 0 1 JJAF CCC(=O)[C@H]1O[C@@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2CC4)[C@H](C)[C@H]1O 255222088 JYTNTOCFGZVVOR-RSNWTKSGSA-N 474.682 4.567 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586949820 BMBMMUFSWRQJDV-UHFFFAOYSA-N 477.876 4.734 0 1 JJAF CCS(=O)(=O)c1ccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2c1 586968089 MDAGCRQBXFEZDM-UHFFFAOYSA-N 489.022 4.668 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c12 587014949 AXJVBAUZSBBGTA-UHFFFAOYSA-N 453.376 4.911 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(Br)cccc32)[C@@H]1c1ccc(F)cc1 587322156 GHUYMHDBAXZHRM-GCJKJVERSA-N 454.251 4.500 0 1 JJAF O=C1c2c(O)cccc2C2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc(O)c21 587357608 UTVLWKASNIMEPB-VWLOTQADSA-N 468.436 4.790 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc(Cl)cc1Cl)CC2=O 587462808 QQBKZXSSAYFKQJ-JOCHJYFZSA-N 451.302 4.644 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c2c(c1)OCCO2 587547741 RITNUSBTZVWPED-WIYYLYMNSA-N 455.260 4.629 0 1 JJAF COC(=O)c1nn(-c2ccccc2)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552086 NKMYTAOKMXYUDR-CVDCTZTESA-N 476.872 4.721 0 1 JJAF Cc1cc2c(O)nc(O)nc2nc1[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)O)C(C)C 587562534 DZDOXPANQMXYPU-IFXFPORBSA-N 487.493 4.844 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2[nH]nc(I)c2c1 587568275 HFYVGNYSUXGLCF-FXAWDEMLSA-N 484.249 4.576 0 1 JJAF COCOc1ccc([C@@]2(c3ccccn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587587258 LYLFWHIIMCZVMI-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601070 QJVIHDIMUMJOAY-ABYGYWHVSA-N 496.471 4.570 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)NCCOC)c(=O)c3ccccc23)c(O)c1 587665224 JIOWJUUYCROIJZ-UHFFFAOYSA-N 482.650 4.545 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccc(C)cc3)c(=O)c3ccccc23)c(O)c1 587666304 CYQHHWHULISABO-UHFFFAOYSA-N 457.530 4.643 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)ccc2OCC(=O)O)N1 587676522 FCSOAAMHVDAGQC-GIGQVBGESA-N 487.163 4.612 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(Br)c(Cl)c12 587676886 GNXMGKJLDFOTRV-BWKAKNAASA-N 474.555 4.734 0 1 JJAF COc1cc(Br)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587679700 RVYGVTMNOKSCKG-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF CCCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc21 587731115 KJJHXGBPRSDIKQ-AMXDTQDGSA-N 463.322 4.704 0 1 JJAF COc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCCCN(C)C 587742229 QLERIXOOHRPSIX-LHSJRXKWSA-N 451.380 4.551 0 1 JJAF COc1cccc(NC(=O)C[C@@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587745959 XYQBGSGNVMULIB-MYYSRTQBSA-N 484.369 4.798 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@H]3C2)N1 587776261 WCORBBJZCZLDGX-ATZDWAIDSA-N 473.386 4.996 0 1 JJAF COc1ccc2c(c1OC)[C@]1(CCCOc3ccc(I)cc31)N(C)[C@H](C)C2 962629770 PYTATOQREJOGJG-JLCFBVMHSA-N 479.358 4.601 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCC[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962695978 JRFNOHMRUQFWTM-LONFEIEESA-N 486.506 4.838 0 1 JJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]21CCCC=C1NNc1ccc2c(c1)OCCO2 962720180 ZVJNJTWRBMZPKS-SIBVEZHUSA-N 467.610 4.840 0 1 JJAF CCOc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C[C@]21N[C@@H](CC)Cc2c1[nH]c1ccccc21 962947543 JSIVTZRHSUBFGZ-UIXHWQKESA-N 487.522 4.866 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(OC)cc2OC)c2ccsc2CCN1Cc1cccnc1 962990519 BPCJNVUSRWPKOO-SANMLTNESA-N 466.603 4.806 0 1 JJAF C[C@@]1(c2cnn(-c3ccccc3)c2F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180526 QAUKPBSPVQPBQO-FXAWDEMLSA-N 453.823 4.546 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1nc[nH]c1C(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963779343 VPKUQYGMTRJMLL-QHCPKHFHSA-N 486.572 4.563 0 1 JJAF O=C(Nc1cc(CN2CCC(C(=O)NC3CCCCC3)CC2)ccn1)c1ccc(Cl)cc1 1772569712 CPUOXICZQUHFQE-UHFFFAOYSA-N 455.002 4.648 0 1 JJAF COc1cccc(N2CCN(CCCCOc3c(C(C)=O)c(C)cc4oc(=O)cc(C)c34)CC2)c1 1857655965 VEQLYFIMRYPHOQ-UHFFFAOYSA-N 478.589 4.602 0 1 JJAF COC(=O)CC(=O)OCC1=CCC[C@@H]2[C@]1(COC(C)=O)CC[C@@H](C)[C@@]2(C)CCc1ccoc1 2356599274 SHDHNUXBXFISIW-ZVAKQFDPSA-N 460.567 4.641 0 1 JJAF CO[C@H](CC[C@H](C)[C@@H]1OC2=C(C3=CC(=O)O[C@]3(C)CC2(C)C)[C@@H](O)[C@H]1C)c1cccc(O)c1 2356858283 SYIAQOXXOMCBRL-FGIGDHROSA-N 456.579 4.818 0 1 JJAF Cn1nc(C(C)(C)C)cc1NC(=O)[C@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1 61906748 ODTKJSCMPSKOAQ-NDEPHWFRSA-N 458.606 4.746 0 3 JJAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@H]1c1ccc2ccccc2c1 61958914 DBCWASKVUCVXCM-DEOSSOPVSA-N 468.550 4.550 0 3 JJAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccccc1 95570402 MFLCNGWDYHMXRN-RUZDIDTESA-N 479.665 4.798 0 3 JJAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 760193 XUOYWQDDLGWIIQ-XMMPIXPASA-N 472.589 4.643 0 1 JJAF COCC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 4237996 LGIQLUPFBYVLMI-UHFFFAOYSA-N 452.439 4.575 0 1 JJAF CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccc(O)cc21 14824511 FXSBDVDBRNRBMH-LSRSIBRKSA-N 461.606 4.810 0 1 JJAF biogenic Cc1c(Br)cccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 27725666 ARJMLCMQALAOFV-UHFFFAOYSA-N 472.427 4.623 0 1 JJAF C[C@H](O)c1cccc(CN2C(=O)N(Cc3cccc([C@@H](C)O)c3)[C@H]3[C@H](CCCCCO)SC[C@H]32)c1 28768716 YAVVBUPIJGQGPK-LBANBBHTSA-N 498.689 4.636 0 1 JJAF COc1ccc([C@@]2(Cc3ccncc3)C(=O)N(C(=O)N(C)C)c3ccccc32)cc1OC1CCCC1 29471696 QWVXKEMNBMZISX-GDLZYMKVSA-N 485.584 4.969 0 1 JJAF CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 34608362 KUHZERKUYOBQDZ-VWLOTQADSA-N 463.622 4.597 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3c(F)cccc31)C1CCC1)CO2 40420597 YMDLBNGECVYLRP-SFHVURJKSA-N 453.533 4.657 0 1 JJAF in-vitro CCCCc1nc2ccc([C@H](C)N)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 40465569 KUOFZRUHQFFTOS-SFHVURJKSA-N 479.588 4.654 0 1 JJAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccccc3-c3ccccc3)CC2)c2ccccc21 40953012 VZSBKOYYIOBSBY-UHFFFAOYSA-N 461.587 4.699 0 1 JJAF Cc1cccc(-c2ccc(CNC3CCN(C[C@@H]4Cn5c(=O)ccc6ccc(F)c4c65)CC3)cn2)c1 45211068 GWFSWNSGCJWIRV-XMMPIXPASA-N 482.603 4.862 0 1 JJAF C[C@@H](C(=O)NCc1cnc(C(F)(F)F)cc1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 60328620 RQXWKNGPUPIEJQ-CQSZACIVSA-N 495.498 4.698 0 1 JJAF CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@H]1CCc2ccc(O)cc2C1 64391307 AQQDXLPBCNHRIE-LJAQVGFWSA-N 470.661 4.846 0 1 JJAF CN1CCN(CCN2CCC3(N4CCCCC4)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 73199197 VALDCGCKOXHEMM-KCQVGWNLSA-N 486.748 4.894 0 1 JJAF COCCn1c(CCc2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178960 PLZOMSKUUPERLM-UHFFFAOYSA-N 455.484 4.889 0 1 JJAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C[C@H]2C[C@@H]1C2(C)C 82212145 MHSGJDXAVHLQDN-VWVXBLKWSA-N 456.627 4.647 0 1 JJAF CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1 84596829 HEVSYGGJPULUNF-SVCOBJLLSA-N 450.616 4.599 0 1 JJAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C(=O)O 85597653 OVRATKCWDGNQGC-KXZYNOKVSA-N 458.639 4.722 0 1 JJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H]5OC(=O)C[C@H]5[C@](C)(CC(=O)O)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 85642045 OTCSBULKTTUVHL-VXFQDUCJSA-N 460.611 4.649 0 1 JJAF Cc1cc(N)ccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 89469426 XGFMJFQYDAYIJV-JOCHJYFZSA-N 476.968 4.531 0 1 JJAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1 95598855 YRONVPSRGAJUBK-HPUNYJORSA-N 490.669 4.584 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C4=CCCC4)cc2)[C@@H]3CO)cc1 95873116 MIUSDJBPCCVFPT-KWXIBIRDSA-N 461.606 4.719 0 1 JJAF Cc1nn(-c2ccc(N[C@@H](c3ccc(C(=O)NCCC(=O)O)cc3)C3CCCC3)cn2)cc1Cl 96170566 GJROUYNNBCSKLO-XMMPIXPASA-N 481.984 4.777 0 1 JJAF COCc1ncccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695803 XUBWTKXRLKFZEM-BJKOFHAPSA-N 462.571 4.845 0 1 JJAF CNC(=O)COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1 169696814 XKZQXBAFNOPWMO-XMMPIXPASA-N 487.585 4.531 0 1 JJAF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1cc(-c3ccc(Cl)cc3)on1)/C(C)=C\CC[C@@]1(C)O[C@H]21 222145018 HUQHMGRWNOGPLQ-HWHWLGRCSA-N 469.921 4.906 0 1 JJAF COc1ccc(Cl)cc1CN1C(=O)C(C)(C)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21 299858352 QWRWWRAAVPZAFU-UHFFFAOYSA-N 499.976 4.509 0 1 JJAF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299875186 CPGBSSVZHVUVNZ-SXSPYAJSSA-N 473.614 4.835 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 299883858 SCEVFRGSTDKYLM-NRWIRDKOSA-N 492.660 4.675 0 1 JJAF C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)C=C1 473151266 OVJNKAWWCRMIMP-UNPOXIGHSA-N 488.709 4.571 0 1 JJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 586997278 PXAYPRPGRUHQOI-CQSZACIVSA-N 486.370 4.586 0 1 JJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(C(F)(F)F)cnc4[nH]3)ccc2s1 587035711 YQHXSZKHIZNCSZ-UHFFFAOYSA-N 478.452 4.523 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(Br)c(F)c3[nH]2)cc1 587041740 FYTXPIQJSOSGHM-HNNXBMFYSA-N 450.333 4.751 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1OC 587055878 FJCPACLVEOXILI-UHFFFAOYSA-N 469.856 4.990 0 1 JJAF O=C1C[C@H](c2nc3cc(Br)c(Br)cc3[nH]2)CN1Cc1ccc(F)cc1F 587148023 FCWAAEIMZCFWRP-JTQLQIEISA-N 485.126 4.882 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587149792 KYVFQBRROVOHOZ-HSZRJFAPSA-N 452.555 4.934 0 1 JJAF CCCC[C@@H](c1nc2c(O)nc(O)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199822 QBMDFXFKNGSRFI-FQEVSTJZSA-N 473.533 4.876 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@H](NC(=O)c3ccccc3)c3ccccc3)nc2c1 587221964 XDQGXEKXLAQQEH-LJQANCHMSA-N 464.319 4.631 0 1 JJAF CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587340646 VKGBKVBQUIQNQQ-VPFCVVCASA-N 460.505 4.819 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)[C@@H]1c1ccc(F)cc1 587343855 VOIKCXRUSJCYMQ-WPKWZQBGSA-N 471.484 4.868 0 1 JJAF CCOC(=O)CC[C@@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351529 UXISRPRZONSMAV-VPUSJEBWSA-N 462.473 4.942 0 1 JJAF CCCc1c(O)ccc2c1O[C@](c1cccs1)([C@H](C)N1CCC(C(=O)OCC)CC1)CC2=O 587495543 RTXADTHPYJNNDQ-QLXKLKPCSA-N 471.619 4.931 0 1 JJAF COC(=O)c1c(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)sc2c1CCC2 587535736 NYMVWLWPCGFDMZ-RUZDIDTESA-N 453.560 4.655 0 1 JJAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)C(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535742 NQOHHQLLJDDWET-LBNVMWSVSA-N 472.493 4.549 0 1 JJAF CC(=O)Nc1ccc(Br)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540503 OYYCCQDUQUXEEN-OFNKIYASSA-N 468.303 4.990 0 1 JJAF COCOc1ccc([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588607 UETLQJLXBFEJJF-IGKIAQTJSA-N 455.466 4.675 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Cl)cc(Br)cc12 587678240 IXGILBLBRLVEKB-SKLCBMLGSA-N 474.555 4.734 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c3cc(Br)ccc3nn2C)N1 587687531 UZEZFXPSZHHAGC-HUTHGQBESA-N 453.153 4.861 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN2C(=O)c3ccccc3N/C2=C\Cl)N1 587691460 FYPQORQKUZSMGX-OMBWYUBQSA-N 464.766 4.943 0 1 JJAF Cc1cccc([C@]2(c3ccc(Cl)cc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962658625 DSWLFUDLWYGNIB-SXOMAYOGSA-N 457.961 4.982 0 1 JJAF Cc1ccccc1[C@@]1(c2ccc(CN3CC=CC3)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962930653 YUHQIGLITAYSTR-SSEXGKCCSA-N 451.614 4.506 0 1 JJAF CC(=O)Oc1cc(Cl)c([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)c1 962967614 OBGFSZIEWHJKPW-GUYCJALGSA-N 450.652 4.539 0 1 JJAF CCCCNc1nc(C)c([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)s1 963149222 SUASBYGCBBLNPG-LHSJRXKWSA-N 466.629 4.630 0 1 JJAF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2cccc(S(C)(=O)=O)c2)cn1C(C)C 1772588707 GRZSKDGBWVASIZ-UHFFFAOYSA-N 488.556 4.676 0 1 JJAF Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nc(O)c2sccc2n1 1857588699 VDNFOADOLODVAW-UHFFFAOYSA-N 494.577 4.660 0 1 JJAF Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(OCCCO[N+](=O)[O-])c4)CC3)cc2oc1=O 1857613968 XOEFPFRIFYUXTJ-UHFFFAOYSA-N 496.560 4.678 0 1 JJAF C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O 1857655916 GGBZDYXEXJJNIW-NQGSRCNPSA-N 494.581 4.842 0 1 JJAF CC(C)(O)[C@H]1OC[C@@H]([C@@H]2CC[C@]34C[C@@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C[C@H]1O 2356764999 HTVHBVFIBHNCDC-ALGOMFDUSA-N 488.709 4.502 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076220 CRYUUAMSDGDWMY-REUBFRLUSA-N 471.601 4.818 0 1 JJAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4296447 HBRUJZSRXWSJSH-ILBGXUMGSA-N 482.939 4.947 0 1 JJAF COc1ccc(Nc2ncnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c23)cc1Cl 4799571 FWMBOUMYNMMLPD-UHFFFAOYSA-N 467.016 4.826 0 1 JJAF COc1ccc2ncc(Cl)c(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 6716190 MOFSRFKRAJGGGE-UHFFFAOYSA-N 498.052 4.732 0 1 JJAF COc1cc(Cl)c(C)cc1NC(=O)CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21 8589001 KSGDDMUXLRORIF-QHCPKHFHSA-N 465.937 4.938 0 1 JJAF Cc1c(Br)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 13861616 DPPBKCKPMSYJPE-UHFFFAOYSA-N 460.328 4.677 0 1 JJAF CN(c1ccc(NC(=O)NC2CCCC2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1 14945158 RSSJHZLDWXRKKG-UHFFFAOYSA-N 494.621 4.597 0 1 JJAF CCCCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 16032644 ZEFAXXHMHQYPCU-CLJLJLNGSA-N 473.617 4.644 0 1 JJAF biogenic CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnn(C)c2)C2=C(O)C[C@H](c3ccccc3)CC2=N1 18066214 HXUQXYWKGQUQGC-CLOONOSVSA-N 453.546 4.964 0 1 JJAF Cc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)c3ccco3)nn2c(O)c1Cc1ccccc1 21660245 AWHWSQASQMTQNP-UHFFFAOYSA-N 473.920 4.823 0 1 JJAF Cc1nc(N(C)CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)sc1-c1ccccc1 27321805 DNUYBQMDVVUOCO-LJQANCHMSA-N 453.589 4.528 0 1 JJAF CNCCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C 29038337 KOCGMVOWSRIEAZ-UHFFFAOYSA-N 492.468 4.795 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCC[C@H](Nc4ccccc4)C3)cc2)cc1 34801742 LJNWPYWHBAYDNO-JJTGBXKASA-N 494.613 4.765 0 1 JJAF Cc1cc(CNC[C@@H]2CCCN3CCCC[C@H]23)c(C)n1/N=c1\cc[nH]c2cc(Cl)ccc12 34894471 IOEPQUBMVHVIKF-RXFWQSSRSA-N 452.046 4.958 0 1 JJAF CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1 73314139 AZYMNFQRMDUUEI-SECBINFHSA-N 458.030 4.898 0 1 JJAF O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl 84670545 ACAKBZZHDIANCL-FQEVSTJZSA-N 488.371 4.695 0 1 JJAF O=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1 95557754 CSSKAGWIWQOQME-UHFFFAOYSA-N 477.388 4.840 0 1 JJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2ccn[nH]2)cc1F 95581483 XXZWMVRFWSBOCB-UHFFFAOYSA-N 487.872 4.592 0 1 JJAF CCc1ccc(CCOc2ccc(C[C@@H](NC(=O)[C@H]3CC[C@H](C(C)C)CC3)C(=O)O)cc2)nc1 100029443 CFUJMFMAHZSZIV-MVERNJQCSA-N 466.622 4.840 0 1 JJAF O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H](O)C(F)(F)F 100638824 FQHYFIFPRNXGLM-SAHWJRBASA-N 455.517 4.674 0 1 JJAF Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3nccs3)cc2)cc1 103188667 DOVGZVYOTAWVIX-UHFFFAOYSA-N 475.551 4.585 0 1 JJAF NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc(C4=CCCOC4)cc32)c2nccn21 143922566 DQYWRLHJYCHMPT-HHHXNRCGSA-N 483.478 4.601 0 1 JJAF CC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 165426028 BYSRJIZIRWFBII-QIJUGHKUSA-N 469.592 4.865 0 1 JJAF CC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCc1ccccc1N1C(=O)C=CC1=O)CC3 169346329 CPZDVGUJAQAOEV-BOBPPRSMSA-N 498.623 4.733 0 1 JJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5ccccc5F)cn3)[C@H]12)COC(=O)N4 169349838 KYPLUHJZFNWWGR-KZBGIRCDSA-N 476.548 4.993 0 1 JJAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)CC(F)(F)F)cc3)C2)ccn1 169709405 UKMDDOPFKSUKFW-OXJNMPFZSA-N 451.489 4.656 0 1 JJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(-c3ccn(C)n3)cn12 206111620 CAMGFDRRBKFXEX-UHFFFAOYSA-N 489.486 4.858 0 1 JJAF O=C1N[C@@H](c2ccco2)CC[C@H]1C(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 207804186 JPQJMHDFYGSWMO-YLJYHZDGSA-N 458.345 4.778 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H](c4ccccc4)C3)C(=O)[C@H]2C1 299807398 CMIASKPCKUGZOE-JQYIIUTOSA-N 480.568 4.780 0 1 JJAF C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC1 299815699 OXTDGTVIBFENNG-UHFFFAOYSA-N 473.577 4.612 0 1 JJAF Cc1cncc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011283 QQNGXUVIYSXMED-FMMZJVGLSA-N 475.974 4.896 0 1 JJAF O=c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cn1Cc1ccc(Cl)cc1Cl 587053505 CQXWAKSYIKEJLV-UHFFFAOYSA-N 493.354 4.806 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc2c1 587159363 ZZLZCUSTOUVFPL-UHFFFAOYSA-N 451.523 4.879 0 1 JJAF Nc1cccc2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341076 XVDIMKJZPPQRGU-LBNVMWSVSA-N 451.453 4.961 0 1 JJAF CCOC(=O)C[C@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353494 QWAWRJTWZODCDQ-AOYPEHQESA-N 450.462 4.748 0 1 JJAF C[C@@]1(c2cc(CN3CCOCC3)cs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587373827 JIPCBRZBSFJLGB-NOZRDPDXSA-N 453.535 4.699 0 1 JJAF C[C@H](n1cc(C(F)(F)F)ccc1=O)[C@@]1(/C=C\N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509217 RDCNRZXWKOJWDR-WGXSPHJASA-N 460.496 4.786 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)cc1OCCCO 587538232 DMENGYZKMGOCNX-NZQKXSOJSA-N 471.303 4.619 0 1 JJAF CCN(C(C)=O)c1cccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572728 QJPLZEVPGMHVPF-HTJPCGSQSA-N 472.541 4.697 0 1 JJAF Cc1cc(C)n(Cc2cccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2)n1 587660703 JFFRYUOSZBZAAX-UHFFFAOYSA-N 452.489 4.753 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3nnc(-c4ccccn4)s3)c(=O)c3ccccc23)c(O)c1 587669846 KWKVDLVSKCMNJI-UHFFFAOYSA-N 470.558 4.518 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2c(Cl)ccc(F)c2Cl)N1 587721665 PYPJVQBCIDDWEE-BWKAKNAASA-N 451.094 4.897 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2CN3C(=O)OCc2ccccc2)N1 587766127 FNVRSEDGKNPAJT-BQIAWBRTSA-N 459.359 4.749 0 1 JJAF CCOC(=O)[C@H](CC)[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812264 ZASRAZMFXHVUHH-IGMHASDESA-N 464.375 4.964 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)c2ccsc2CCN1Cc1cccn1C 962369361 CZYABUVAVKZMIT-XMMPIXPASA-N 490.547 4.930 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ncc(Br)cc1Br)N(C)[C@@H](C)C2 962617158 BTAWNTHWXDNAQN-XTZNXHDOSA-N 456.178 4.590 0 1 JJAF COc1cc2c(cc1OC)[C@@H]([C@H]1COC(C)(C)O1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673197 GLOHSALUHMCYTQ-RTWAWAEBSA-N 465.468 4.614 0 1 JJAF COc1ccc(C(=O)c2c[nH]c([C@@]3(C(Cl)(Cl)Cl)c4ccsc4CCN3C(N)=O)c2)cc1 962721112 YWSANOWSNVTEET-HXUWFJFHSA-N 498.819 4.866 0 1 JJAF Cc1ccnc([C@@]2(c3ccccc3F)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1 962922690 DUMIFJOWNSDSAR-LSYYVWMOSA-N 470.500 4.918 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(N1)C(Br)=COc1ccc(F)cc12 962929007 ZSFGZLISXWGPHQ-RDPSFJRHSA-N 498.304 4.795 0 1 JJAF COc1cccc2cc3c(nc12)[C@@](c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)(C1CC1)NCC3 963059716 UDZJKGNAXHIARL-NRFANRHFSA-N 464.780 4.924 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(C[C@@H](C)NC(=O)OC(C)(C)C)N(C(=O)c1ccccc1N)CC2 963138195 IQUVKBXDTWIEQU-XGCWNURASA-N 483.609 4.503 0 1 JJAF COC[C@@H]1CCCN1NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772633469 HRCIATAOYMPMAO-OSJHKOOESA-N 468.561 4.628 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCCc1ccncc1)CC3 1772652471 RSNJXKMBUIKGRC-JOCHJYFZSA-N 466.610 4.744 0 1 JJAF COc1cc(C(=O)Nc2c(C(=O)c3ccco3)[nH]c3cc(Cl)ccc23)cc(OC)c1OC 1857593502 CRDAJQVJOZQTNR-UHFFFAOYSA-N 454.866 4.923 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@@H]4[C@H](O)[C@@H]1C=CC[C@H](C)C1 2356292917 KBVPOPOIBHEUKT-SLGZCWALSA-N 481.633 4.820 0 1 JJAF COC(=O)[C@@H](C)CC[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356689470 KMHHDXNCJHEKML-REEBADNVSA-N 464.687 4.563 0 1 JJAF COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(O)nc2cc1OC 8586310 QXQLLIFRBJGOTJ-UHFFFAOYSA-N 484.984 4.741 0 3 JJAF O=c1c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 4238226 NJDZHVTZBBYKHM-HXUWFJFHSA-N 462.937 4.596 0 1 JJAF COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H](C)Cc3ccc(C)cc3)cnc21 14538998 NICNEPUPPIDMJQ-SFHVURJKSA-N 490.560 4.666 0 1 JJAF N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1 14950640 NTLLPLUWZPVXAP-UHFFFAOYSA-N 489.461 4.766 0 1 JJAF COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(-c2ccccc2)cc1 15676462 DSLKMSWSEJICRQ-VWLOTQADSA-N 485.971 4.992 0 1 JJAF biogenic CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O 34798271 PYTZKUONQRFNNU-VXGQDAKQSA-N 478.699 4.790 0 1 JJAF biogenic Nc1nc(NC[C@@H]2CCC[C@@H](CNS(=O)(=O)c3cccc4ccccc34)C2)nc2ccccc12 38155736 QJUVXCBSHSNNFD-RTBURBONSA-N 475.618 4.562 0 1 JJAF CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@@H]1CCc2ccc(O)cc2C1 64391305 AQQDXLPBCNHRIE-GDLZYMKVSA-N 470.661 4.846 0 1 JJAF CCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1 73315548 SIEZTYFZHKKXOQ-NOZRDPDXSA-N 478.036 4.635 0 1 JJAF COc1cc2nc(N3CCC(C)CC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC 82129992 QWNCQYLOEDHCCS-UHFFFAOYSA-N 482.581 4.521 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144350 HCYQPAUYMPIOES-KDURUIRLSA-N 482.625 4.524 0 1 JJAF O=C(OCCCCn1c(-c2ccoc2)nc2c(NCc3cccc(F)c3)ncnc21)C(F)(F)F 82181510 DZBJJQFCCDIVPN-UHFFFAOYSA-N 477.418 4.723 0 1 JJAF CN1CCC[C@@H]1CCn1c(CCc2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82184566 YTCOBEZWVVTAHV-HSZRJFAPSA-N 458.585 4.847 0 1 JJAF Cc1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCCCOC(=O)C(F)(F)F)o1 82190501 YVSCGKOSYCGXPA-UHFFFAOYSA-N 479.484 4.954 0 1 JJAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Nc2ccccc2OC)[C@H](CO)N3C)cc1 95878621 QRXKWOGYJQUWPZ-NKPLSRDGSA-N 473.573 4.777 0 1 JJAF CC(C)c1n[nH]c2c1[C@@H](c1ccccc1C(=O)NCCO)N(c1ccc(-c3ccsc3)cc1)C2=O 96177099 RCFYYASKAVHZDW-RUZDIDTESA-N 486.597 4.734 0 1 JJAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(-c3ccccc3)cccc21 101035089 RNWNVAVOWHWAOH-UHFFFAOYSA-N 487.581 4.981 0 1 JJAF CC[C@@H](Nc1c(Nc2cc(-c3ccccc3)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1 101278181 JUBBZVIGYJZSSO-OAQYLSRUSA-N 469.541 4.664 0 1 JJAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@@H](c3ccccc3)c3ncccn3)CC2)c(F)c1 103226264 PRWQLCHRAFQBQM-VWLOTQADSA-N 461.585 4.902 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1 113490087 PXAHDRNJXPSAOM-UHFFFAOYSA-N 470.501 4.565 0 1 JJAF NC(=O)O[C@@H](CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 118066016 JIZYOUDLXROXIQ-VWLOTQADSA-N 465.544 4.899 0 1 JJAF CC(C)NCC(=O)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 137314652 NSTKOFAZZWRLGR-ARJAWSKDSA-N 457.578 4.553 0 1 JJAF O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 169094660 ZTIHCPRBAJJIRW-PEPAQOBHSA-N 490.644 4.837 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 169703825 FCWZGWHOUXCXQV-BGYRXZFFSA-N 474.049 4.595 0 1 JJAF COc1cc(-n2cc(O)n(-c3ccc(Oc4ccccc4)cc3)c2=O)ccc1OCCN1CCCC1 169719956 PAXJABBAIBFJBH-UHFFFAOYSA-N 487.556 4.609 0 1 JJAF O=C(O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)s2)cc1 299854542 AFYWOFAPVSDDEN-UHFFFAOYSA-N 471.343 4.806 0 1 JJAF O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586908048 QCSAORWSJAYTFP-ZDUSSCGKSA-N 455.923 4.598 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3)nc2c1 586998231 ZOEDFOIMORLWBF-CQSZACIVSA-N 467.161 4.507 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(C(F)(F)F)cnc3[nH]2)CC1 587091604 LPPSKGDVVSNNET-UHFFFAOYSA-N 468.398 4.782 0 1 JJAF Cc1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1Br 587169744 JHAPBSQAFMSRNK-FQEVSTJZSA-N 474.355 4.841 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)c3cc(OC)c(OC)cc3N/C1=C\Cl)CC2=O 587459338 HULBFCUMCDCYEQ-KGONEIDKSA-N 486.952 4.691 0 1 JJAF COc1cc(Cl)ccc1NC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544018 CZUJPILSVOIPBO-URXFXBBRSA-N 453.878 4.803 0 1 JJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CSc1nncn1C 587611959 HWTKLAKEYUJIHR-NVQXNPDNSA-N 489.553 4.699 0 1 JJAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1 587699049 WRYHNDBXRZKTMP-BIBXISHDSA-N 456.739 4.893 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCN2CCOCC2)(c2cc3ccccc3o2)N1 587775460 SREVGHIOIJAANO-GYCJOSAFSA-N 473.386 4.835 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](C(Cl)(Cl)Cl)N2C(=O)OC(C)(C)C 962720760 VJBSTPHFBIXALS-RDTXWAMCSA-N 452.737 4.888 0 1 JJAF COc1ccc2c(c1OC)C1(CCN(c3nc4ccccc4o3)CC1)N(C(=O)c1ccccc1N)CC2 963154622 LIPRWULHTXQALK-UHFFFAOYSA-N 498.583 4.621 0 1 JJAF COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(F)cc5)cccc4o3)c2c1 1772640257 JBIRQEJTUVNWPD-UHFFFAOYSA-N 486.499 4.974 0 1 JJAF C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(OC(=O)/C=C/c1ccccc1)C(=O)O2 1857755325 LHNUANFSLSKZEL-ONZJXSQISA-N 488.536 4.797 0 1 JJAF CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccc(Cl)cc2)=NO1 13660418 DRFRKBFXLIYSKF-VWLOTQADSA-N 470.928 4.635 0 3 JJAF CCCCCCN1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccccc1 61923977 ASBAAHGSPQATQX-TWJOJJKGSA-N 462.594 4.564 0 3 JJAF COc1ccc(NC(=O)[C@H](c2ccc(OC)cc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95567606 AFWYPFVOZWTPKH-SANMLTNESA-N 481.508 4.902 0 3 JJAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 776752 QLGSCGDCKTTWMK-PXDATVDWSA-N 492.664 4.735 0 1 JJAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492287 GWEFSZPFOZJKHY-QFIPXVFZSA-N 454.542 4.630 0 1 JJAF CC(C)c1ccccc1OC[C@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 12170558 DJEZLMWPADVNJX-HSZRJFAPSA-N 486.612 4.711 0 1 JJAF O=C1c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1)[C@@H](c1ccc(O)cc1)O3 13358365 HAOBFGJVNNUEGD-PAUTXSKSSA-N 468.461 4.808 0 1 JJAF biogenic COc1cc(-c2nnc3n2CCCN3[C@@H](C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 66103792 VZKJTPSJNUXRPA-HNNXBMFYSA-N 468.483 4.836 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3ccccc3F)s2)cc1 82175642 AYKWVEZLXULLRR-UHFFFAOYSA-N 489.576 4.750 0 1 JJAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95600452 UESSXGKYQCVSOE-PIPMEXSNSA-N 496.439 4.753 0 1 JJAF CC[C@@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccc(OC)cc2oc1=O 100364539 MGTVQECALGJYFR-IBGZPJMESA-N 496.560 4.902 0 1 JJAF CCCCn1c(C)cc2c(c1=O)[C@@H]1O[C@](c3ccsc3)(Cc3cc(OC)c(OC)cc31)O2 102869183 YGLPZRAMCIBEON-NOZRDPDXSA-N 453.560 4.943 0 1 JJAF CCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 114821066 JANIOAYQNYPQSP-OAHLLOKOSA-N 463.365 4.788 0 1 JJAF NC(=O)O[C@H](CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 118066018 JIZYOUDLXROXIQ-RUZDIDTESA-N 465.544 4.899 0 1 JJAF CC(=O)Nc1ccc(-c2cccc([C@@H](C)NC(=O)C3=C(O)C(=O)N(c4ccc(F)cc4F)C3)c2)cc1 141922564 QLMWXSOWFRDKTN-OAHLLOKOSA-N 491.494 4.626 0 1 JJAF CC(=O)N1CCc2nc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)ccc2C1 169700151 YJRPVMCKBPJNKR-UWUNEBHHSA-N 455.566 4.774 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4C[C@H](Cc5c(F)cccc5F)CN(C)C4)cc23)ccn1 205011762 GRBDVHLCKCHEEW-YLJYHZDGSA-N 475.543 4.504 0 1 JJAF CS(=O)(=O)c1cccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1 586926141 LIRJRVRLPXFZCR-UHFFFAOYSA-N 459.449 4.905 0 1 JJAF COc1cc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1Cl 586935345 HVXSGJQLNJODSF-HNNXBMFYSA-N 454.017 4.614 0 1 JJAF C[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369680 NKOXSRYFVDUEQP-AZGAKELHSA-N 477.513 4.844 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CSc1nnc(-c3cccc(Br)c3)o1)O2 587411023 XARLMCQKIZRMEX-HXUWFJFHSA-N 460.353 4.906 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)O 587540871 RLLZAKXIAJCTNH-SAWWVNKFSA-N 485.286 4.710 0 1 JJAF CCOC(=O)[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542789 BDNNQWKWHBYJNJ-WMZHIEFXSA-N 458.388 4.831 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(C=O)cn2C)(C(Cl)(Cl)Cl)N1 587680757 IXCBPZVFIDARQZ-FVMDXXJSSA-N 468.581 4.887 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C=O)cn2C)(C(Cl)(Cl)Cl)N1 587684924 RLBIKMRENBQUEL-JDNHERCYSA-N 468.581 4.887 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(F)(F)F)N(C)C=C2Br)N1 587723207 VOZUAQXJNPPTGU-VXJOIVPMSA-N 470.102 4.946 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC(=O)Nc1cccc(Cl)c1C 587866453 FJXOAVYDVARRGY-UHFFFAOYSA-N 466.847 4.993 0 1 JJAF Cc1cc(-c2nnc(-c3cc(F)c(O[C@H]4CCC(=O)NC4)cc3Cl)s2)cc(NC(C)C)n1 653774559 OGEGBQYKDQPWOL-AWEZNQCLSA-N 475.977 4.846 0 1 JJAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962642252 OJMYFOXHMYNRMR-GJZUVCINSA-N 456.590 4.687 0 1 JJAF COc1ccc2c([C@]3(C)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)c(OC)ccc2c1 962676891 XZABUHDBONPZRX-NSOVKSMOSA-N 456.542 4.767 0 1 JJAF COc1cccc([C@@]2(C[C@H](C(=O)O)c3ccc(Cl)cc3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962923691 JGQGMFVXTBYZKN-RBJSKKJNSA-N 493.003 4.698 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](Cc2nc3cccnc3[nH]2)N1C(=O)c1ccc(Cl)cc1 963013309 JOYWWTPGTXSQBO-LEWJYISDSA-N 485.931 4.528 0 1 JJAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(Cl)c(Cl)c1 1772592360 CLNCTPCQWVHYIL-PXNSSMCTSA-N 455.332 4.925 0 1 JJAF Cc1cccc(Cl)c1N1C(=O)c2ccccc2[C@]1(O)c1ccc2nc(Nc3cnccn3)[nH]c2c1 1772620914 HYVXATOYKLRYLO-AREMUKBSSA-N 482.931 4.912 0 1 JJAF COCCOc1ccc([C@@]2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772640333 PWUMRLWMPRUWGH-HHHXNRCGSA-N 477.536 4.771 0 1 JJAF C=[S@](O)(=NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)c1ccc(Cl)cc1 1857591323 TVQOLHYHZVJGFX-MUUNZHRXSA-N 483.946 4.811 0 1 JJAF COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cc1C(F)(F)F 1857616852 WOQFGQZVKRGAAJ-UHFFFAOYSA-N 481.478 4.530 0 1 JJAF COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccn5)C4)C[C@@H]3C(=O)O)c2c1 1857628070 GDDPWCZEXJNABU-NROMVHIPSA-N 493.579 4.560 0 1 JJAF C[C@H](C[C@H](O)C(=O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3C=C[C@@]45OC[C@@]3(CC[C@]12C)[C@@H]4CCC(=O)C5(C)C 2356656051 OQFWMRFNDHLOCN-ZDHQCRBYSA-N 486.693 4.877 0 1 JJAF Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@H]3CNCc2ccco2)n1 2356873076 ZCXUABLFJXJLGP-WFXMLNOXSA-N 467.411 4.775 0 1 JJAF COc1ccc(CN2C/C(=C/c3ccccc3)N3C(=O)C[C@@H](c4ccccc4)N=C23)c(OC)c1 203471799 NMHANBFAPPTDSW-GJFKPFFXSA-N 453.542 4.890 0 3 JJAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 775096 XGRZWQHAUFZCHU-FQEVSTJZSA-N 460.505 4.880 0 1 JJAF COc1cc(OC)cc([C@H](CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1 3962012 UBSZHEXPLSECRR-SFHVURJKSA-N 481.618 4.890 0 1 JJAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)O 13746418 ZMOCESLEEQXYRI-QHCPKHFHSA-N 476.487 4.784 0 1 JJAF in-vitro COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1cccc2ccccc12 13796761 CFTBNOYEIPZKMB-MHZLTWQESA-N 484.600 4.837 0 1 JJAF Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 16043121 BNLGKJPQLHWXNB-HSZRJFAPSA-N 498.535 4.562 0 1 JJAF biogenic CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SCCN(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28014967 NCQUWTDBGOGFJG-KZJAACSHSA-N 453.689 4.642 0 1 JJAF O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 28359543 PAKKKIKZKRULST-RUZDIDTESA-N 482.471 4.772 0 1 JJAF CCOc1ccccc1CNC(=O)c1ccc(C)nc1C1CCN(C(=O)/C=C/c2cccc(O)c2)CC1 34386848 LJOGUXGJFLFXEM-WYMLVPIESA-N 499.611 4.844 0 1 JJAF CN(C)CC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2C1 40935317 MJNOAVGBYIIXOG-UHFFFAOYSA-N 459.590 4.958 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN[C@H](CCC(=O)O)CO4)no2)cc1Cl 43206425 UVIAJODDWDHGBX-QGZVFWFLSA-N 457.914 4.560 0 1 JJAF CN(Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1)[C@H]1CCCc2cccnc21 45253929 KRQWAUZUMZKUFF-NRFANRHFSA-N 476.625 4.524 0 1 JJAF Cc1nc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)sc1C(C)C 49807740 KAEBSINJRWJYCG-LJQANCHMSA-N 450.626 4.517 0 1 JJAF COc1ccc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12 58506593 GHVRAPBHFZUHHM-UHFFFAOYSA-N 490.600 4.678 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 64274758 MYUDICXAWFPBDS-BFUOFWGJSA-N 478.376 4.803 0 1 JJAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(O)cc(C(C)(C)C)c2)CCCCC1 64540317 ACFCAAGMGYDSTG-IZZNHLLZSA-N 488.619 4.825 0 1 JJAF CCCCCc1nc(-c2cnc(N3CCOCC3)nc2-c2cc(OC)c(OC)c(OC)c2)oc1C 82167028 KWDRFGOZILKLSO-UHFFFAOYSA-N 482.581 4.702 0 1 JJAF FC(F)(F)c1cccc(CNc2ncnc3c2nc(-c2cccnc2)n3C[C@H]2CCCO2)c1 82178855 CQGLHQKZEDBPQX-GOSISDBHSA-N 454.456 4.698 0 1 JJAF O=C(O)[C@@H]1CSc2c(-c3cn(Cc4ccccc4)nn3)c(Cc3cccc4ccccc34)cc(=O)n21 84711078 AAAWDYYQXYWMLY-DEOSSOPVSA-N 494.576 4.631 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(CC2CCCC2)CC1 95796336 UGBPHJATYLNCTN-DEOSSOPVSA-N 494.705 4.716 0 1 JJAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)CC(C)(C)C)c(OC)c2)cc1OC 96922538 SIMKZPNXWMYRGX-VQTJNVASSA-N 470.562 4.628 0 1 JJAF CC[C@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccc(OC)cc2oc1=O 100364545 MGTVQECALGJYFR-LJQANCHMSA-N 496.560 4.902 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CN(C)CCC4)cc2)c(CC(C)C)nn1C 117305100 GLLAAKIAMHKWQW-UHFFFAOYSA-N 466.651 4.773 0 1 JJAF COCC1CCN(c2nc(CCN3CCCC3)nc3scc(-c4ccc(F)cc4)c23)CC1 146501826 IGKLOXVCJXKCES-UHFFFAOYSA-N 454.615 4.999 0 1 JJAF CO[C@@H]1C[C@@H]2[C@@](C)(C3=C1[C@@H](O)OC3=O)[C@@H](OC(C)=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 166781378 PWNLVHXPDDFBAP-RMFSNABISA-N 474.638 4.784 0 1 JJAF Cc1ccc2c(n1)CC[C@@H]2NC(=O)COc1cc(C(F)(F)F)c2c(-c3cc(C)oc3C)nn(C)c2n1 169702668 OEOHGCWORFHBJS-IBGZPJMESA-N 499.493 4.750 0 1 JJAF CCN(Cc1cc(OC(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1 208716821 IFGGUTIIIHQUJY-UHFFFAOYSA-N 475.467 4.618 0 1 JJAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cnc(-c2ccnc(C(F)(F)F)c2)s1 221682287 JYQVVHPWPHOFTC-ONGXEEELSA-N 486.426 4.621 0 1 JJAF CC1(C)CC[C@]2(CO)[C@H](O)C[C@@](C)([C@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CCO)[C@H](O)[C@@H]2C1 473247726 GKSNIBLANHVYKJ-VIQIJIKSSA-N 494.757 4.525 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c(Cl)cnc(Cl)c2[nH]1 586978411 RCLBIXFLZSMWRK-VIFPVBQESA-N 480.975 4.738 0 1 JJAF O=C(CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024276 SIELXNIPOPOPJS-UHFFFAOYSA-N 497.300 4.829 0 1 JJAF Cc1c(Br)cnc2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc12 587091672 MFWDLCOOIUQDMT-UHFFFAOYSA-N 493.324 4.834 0 1 JJAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587342685 GMKGLJHNHVXXQA-VMODYCNZSA-N 483.536 4.675 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2cccc(CCN(CCC)CCC)c21 587488441 ZQKZLTRPRKSUDT-HHHXNRCGSA-N 450.579 4.822 0 1 JJAF CC(C)(C)OC(=O)N1CCC(n2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587584252 ZCTWPQFUZLBNSF-RDGATRHJSA-N 491.544 4.864 0 1 JJAF Cc1nn([C@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1Br 587657246 SFJDEQXETUTFRP-CQSZACIVSA-N 469.314 4.680 0 1 JJAF COc1ccc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587724129 ZNOOQOSJKFYCPB-WSVYEEACSA-N 472.301 4.873 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3noc(CN4CCCC4)n3)cc2)N1 587769223 YITIWAOIYXBRJV-RCDICMHDSA-N 471.374 4.858 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccnn1COc1ccccc1Cl 587869063 ZWOYNZIHOAKIOT-UHFFFAOYSA-N 477.830 4.547 0 1 JJAF CN(c1ccc(-c2csc(COc3cccc(OC(F)(F)F)c3)n2)cc1)S(C)(=O)=O 587923430 PORRMBYEQAEKDI-UHFFFAOYSA-N 458.483 4.684 0 1 JJAF CCC[C@H](c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(C)C 587957076 ZTUWRFAIBHBTME-FQEVSTJZSA-N 481.622 4.701 0 1 JJAF Cc1ccc(NC(=O)C[C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1Cl 962702219 HQEAPKVENUTTDL-XLIONFOSSA-N 458.839 4.649 0 1 JJAF COc1ccc2c(c1)[C@](c1ccc(C)cc1)(c1cccc(CN3CCN(C)CC3)c1)N[C@H]1CC[C@@H]21 962997740 TXHOBJMTSIUPFE-ASVWTAOFSA-N 467.657 4.892 0 1 JJAF C[C@]1(c2cnc(Cl)cn2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963032906 YAEQVETVLUTVPU-UUOWRZLLSA-N 481.339 4.680 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccc(-c3ccc(C(=O)O)cc3F)cc1)NCC21CCOCC1 963187254 IELKDNOVSAUTKY-RUZDIDTESA-N 477.532 4.949 0 1 JJAF CCOC(=O)[C@]1(c2ccc(F)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905652 ZCTFJTASEPFCKT-IBVKSMDESA-N 471.525 4.577 0 1 JJAF CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2 1772618064 ZZIGYCDFBKLWSO-UHFFFAOYSA-N 488.993 4.975 0 1 JJAF Nc1ncc(C2=CCCCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772651738 OJJCOPOHEGVCCS-JOCHJYFZSA-N 466.944 4.939 0 1 JJAF Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC2(CC1)COC(C)(C)C2 1857568918 LOGGOZGGOROCRH-UHFFFAOYSA-N 463.575 4.578 0 1 JJAF CC[C@H](C)C(=O)[C@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@@H]3O[C@H](C(C)(C)O)CC[C@]3(C)[C@@H]1[C@H]2O 2356324550 JUYDYDOXISKJMP-RRZOXYDPSA-N 490.637 4.736 0 1 JJAF 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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)c1 66099615 XMEXQFDIIYIQEW-UHFFFAOYSA-N 478.984 4.538 0 1 JJAF CNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1 71296793 NZDYHNKIVWAKJP-VWLOTQADSA-N 489.595 4.540 0 1 JJAF CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1 72104848 ZSFRIPZYBWOOSN-UHFFFAOYSA-N 473.665 4.692 0 1 JJAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129954 NWWQHVIVIJELID-UHFFFAOYSA-N 490.526 4.877 0 1 JJAF COCCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2cccc(C)c2)n1 82146919 PYKNTEYALGNADW-UHFFFAOYSA-N 458.484 4.849 0 1 JJAF O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1ccccc1C(F)(F)F 95558476 ITQZCELXAWBWQT-UHFFFAOYSA-N 474.451 4.963 0 1 JJAF O=C(CCc1ccccc1)Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1 95602280 JGUWUSHPXXKDQU-UHFFFAOYSA-N 485.612 4.537 0 1 JJAF COC(=O)[C@@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C[C@H]1C 145579441 ZJDWHKJGZQEXAU-HBGVWJBISA-N 478.570 4.883 0 1 JJAF COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@H](C)N[C@H](C)C5)cc4)n[nH]c3c1)C(=O)N2 149401732 OMFRMSODXLGAQT-NMMAUKDOSA-N 493.611 4.803 0 1 JJAF O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)C(=O)c1cc(Cc2ccc(F)cc2)n2ccc(F)cc12 168522245 CLHCDDFDRGZJEO-UHFFFAOYSA-N 476.266 4.570 0 1 JJAF COc1ccc(CN2CCN([C@@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc1OC 169332502 RMRZSLATISWEPA-SVBPBHIXSA-N 467.009 4.950 0 1 JJAF O=C(N[C@H]1CCC[C@@](O)(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 200856203 KZEADQMSOBODBC-RBTNQOKQSA-N 483.547 4.663 0 1 JJAF Cc1[nH]c2c(F)cccc2c1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 221753756 SOGNSHHPOXMTJL-UHFFFAOYSA-N 470.508 4.748 0 1 JJAF C=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@]1(F)CCNC1)c1ccc2cnc(Nc3ccnn3C)nc2c1 224513341 GFQJLBULNJGDBA-ZCYQVOJMSA-N 495.965 4.903 0 1 JJAF COc1cc(Cl)ccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)ccc1OC 261152278 PEHJOJWZOHNXNY-SFHVURJKSA-N 458.873 4.504 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C[C@@H]2CCCC[C@H]21 586962401 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O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(C3CCN(CC(F)F)CC3)ccc21 1857615797 DZAARYBOGFMWGT-UHFFFAOYSA-N 457.521 4.620 0 1 JJAF Cc1ccc(OCc2ccccc2)c([C@H](C)NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1 1857630291 ZSRBLCBNOKYSQW-KRWDZBQOSA-N 458.967 4.977 0 1 JJAF COc1cccc(C2=NN(C(=O)c3ccc(OC)nc3)[C@@H](c3cn(C)c4ccc(OC)cc34)C2)c1 1857648332 KSOLQNRZEFFGHA-RUZDIDTESA-N 470.529 4.591 0 1 JJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356307547 AYQMHVMNRNJETE-WMTXJRDZSA-N 460.578 4.724 0 1 JJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCc3cccnc3)C[C@@H](c3ccccc3)N12 2356467537 VFDHQGGTIAPYKZ-FBZFJNBBSA-N 466.585 4.697 0 1 JJAF CCCCC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O 2356789291 DCSOEONNRATWQI-RSFKBIFASA-N 494.625 4.844 0 1 JJAF COc1ccc(CCNC(=O)[C@H]2CCCN(Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC 4099239 JWIFXVSSCMAOEP-QFIPXVFZSA-N 477.605 4.547 0 3 JJAF C[C@@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1 61905027 FOXFOOXSCJZNMC-QFIPXVFZSA-N 458.392 4.708 0 3 JJAF Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1 61923036 YLIOEQDFZDYCQQ-TWJOJJKGSA-N 462.569 4.849 0 3 JJAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@@H]1c1ccc2ccccc2c1 61958912 DBCWASKVUCVXCM-XMMPIXPASA-N 468.550 4.550 0 3 JJAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95567367 ZIJINDIGSOYZRA-CJAUYULYSA-N 493.431 4.972 0 3 JJAF CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 95603432 WAOTWIZJUBXSEE-JOCHJYFZSA-N 483.628 4.690 0 3 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)cc1 4075470 OOAXSCISWATVMV-ZCYQVOJMSA-N 463.603 4.664 0 1 JJAF C[C@H]1C[C@@H](C)CN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)C1 9615297 JFSJEFFHQLQDTL-DFIYOIEZSA-N 468.041 4.564 0 1 JJAF O=C(CNc1c2c(nc3ccccc13)CCCC2)NCCC1CCN(Cc2ccccc2)CC1 14946290 AYESZVAJFBYQHK-UHFFFAOYSA-N 456.634 4.944 0 1 JJAF Cc1c(CNc2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]c(=O)n1COCc1ccccc1 28866872 AOYYXDNXFXZQIE-UHFFFAOYSA-N 454.741 4.592 0 1 JJAF CCCCCC[C@H](O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC 40447739 FGGZMWKYWUHDBI-JFCAZQBUSA-N 499.737 4.539 0 1 JJAF O=C(O)[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O 40894363 GYFNSMGKWXLJEX-WSOLHVCVSA-N 465.509 4.528 0 1 JJAF CC1(C)CCC(C)(C)c2cc(/C=C/C(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc21 40953474 MEJMMCIITPXTRL-DHZHZOJOSA-N 458.599 4.876 0 1 JJAF C[C@@H]1CN([C@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 58539357 LZCZUKPEJQUQJF-QFQXNSOFSA-N 463.647 4.864 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2Cl)C1=O 66111708 TZLRBFBVBXLJGZ-UGKGYDQZSA-N 456.373 4.958 0 1 JJAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178988 HFTNMUZXTYJLTF-KRWDZBQOSA-N 496.537 4.940 0 1 JJAF CCOC(=O)c1cccn1Cc1cccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 95575749 BCZAOUUBMQKLLA-UHFFFAOYSA-N 461.440 4.933 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C1=CCN(C(=O)Oc2ccccc2)C=C1 100050627 YDCNDHISUYVTGI-HFEWCJDKSA-N 452.507 4.675 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CCC1)[C@H]2O5 101749684 UTRWFPRZGOQTFX-IOCFNKKNSA-N 479.661 4.558 0 1 JJAF CC(C)(O)[C@@H]1[C@H]2C[C@@]3(C(=O)O2)[C@@H](O)C[C@@]2(C)[C@@H](CC[C@H]4[C@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]24C)[C@H]13 118937501 TUGGKIJIUJBTCO-GALXHSGLSA-N 488.709 4.706 0 1 JJAF endogenous,in-man CCOC(=O)c1ccccc1NC(=O)N(C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 136397570 YUAYSXYSXFKUGU-KRWDZBQOSA-N 488.519 4.926 0 1 JJAF O=C(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccccc1 203384429 GCHUTMNGRCAEMY-UHFFFAOYSA-N 458.522 4.501 0 1 JJAF Cc1cnccc1/C=C\c1cccc(OCCCN2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 206802563 IBSKUMRYRBKZBN-FPLPWBNLSA-N 476.642 4.834 0 1 JJAF CCCCc1ccc(C(=O)NC2CCN(C[C@@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1 206907394 VASBUBDUEOOKAV-HHHXNRCGSA-N 461.606 4.514 0 1 JJAF O=C(CSc1ncncc1-c1cccc2ccccc12)Nc1ccc(C(=O)O)nc1Cl 219766250 CPPWSHWGZFDYGN-UHFFFAOYSA-N 450.907 4.774 0 1 JJAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 299881599 OGFJOOQFVVJIMR-FCSAGFTPSA-N 492.660 4.533 0 1 JJAF O=Cc1ccc(OCc2occc2-c2nc3c(I)cnc(Cl)c3[nH]2)cc1 586900785 MPJXRYSJKOUXBM-UHFFFAOYSA-N 479.661 4.867 0 1 JJAF NC(=O)c1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2c1 586965053 DVBJVIMYAPMEFV-UHFFFAOYSA-N 464.938 4.507 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2c1 587029985 XCWDBPUQXDGDGK-UHFFFAOYSA-N 468.336 4.634 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc(Br)cnc3[nH]1)N2 587030899 JKPCXXIBZLWZSB-TXEUWIOXSA-N 450.387 4.847 0 1 JJAF CCN1C(=O)C[C@@H](c2nc3ccc(I)cc3[nH]2)[C@@H]1c1ccccc1Cl 587060744 DDWSVZDHAWCXHF-ACJLOTCBSA-N 465.722 4.898 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2c1 587109831 VZAGJTUPUJAYOF-UHFFFAOYSA-N 491.447 4.756 0 1 JJAF Cc1c(Br)cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1C 587111940 GTMPZOLOCSPNGS-UHFFFAOYSA-N 451.250 4.663 0 1 JJAF Cc1cc(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126218 WELCGBCWWLNSDB-UHFFFAOYSA-N 461.469 4.631 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(F)ccc(Br)c32)[C@H]1c1ccc(F)cc1 587331535 HTTOCPVSNIPIPV-HTAPYJJXSA-N 472.241 4.639 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(I)ccc12 587572794 WVDUNUXFIDQBJL-DENIHFKCSA-N 470.262 4.800 0 1 JJAF CCOc1ccc(-c2nn(C(=O)[C@H](C)Oc3ccccc3)c(=O)c3ccccc23)cc1OCC 587672531 WYAUBTCDRKAMNU-SFHVURJKSA-N 458.514 4.969 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccccc2Br)N1 587680699 VELCYWAGZBWNRJ-NSPYISDASA-N 471.164 4.993 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 587706163 ONYYTJRJRHPDDL-PRWKNARSSA-N 488.275 4.659 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc3oc(N)nc3c2)N1 587744979 IRAJINJIKQXTFJ-JCQPUDPBSA-N 452.327 5.138 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587829766 YABUKBQWGJWOHB-AOSWFRPUSA-N 454.380 4.522 0 1 JJAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)sc2c1C(=O)N/C(=C/Cl)N2 587855742 VXDAEBNFRKHPPI-KMCUGLSJSA-N 470.795 4.949 0 1 JJAF Cc1ccc2[nH]c(C(=O)O)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2c1 963186961 LPBCDVQJUNWVOS-SUMWQHHRSA-N 452.816 4.535 0 1 JJAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F 1772577972 IOIQVLOYWKIJAZ-MKBNYLNASA-N 494.424 4.948 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21 1857551484 AOHIJBRGGKXQOP-WVBUVRCRSA-N 478.844 4.788 0 1 JJAF COc1cc2c(=NC3CCN(C)CC3)cc(-c3ccccc3)[nH]c2cc1OCCCN1CCCC1 1857629497 HUZMGEQBIBBTAM-UHFFFAOYSA-N 474.649 4.703 0 1 JJAF C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@H](CCCC1=CC(=O)O[C@H]1O)COS(=O)(=O)O 2356333619 UTGHYWBAVNHHJG-ZKTUVSKNSA-N 484.655 4.973 0 1 JJAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO 2356465119 HHTCBMYCYFBNGN-XGEMFQAYSA-N 474.726 4.795 0 1 JJAF CCCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1 8596327 DVAPSHFPCXRNAI-UHFFFAOYSA-N 458.628 4.561 0 3 JJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)O3)cc1 61930276 ROSCDGNSFLDDOY-HXUWFJFHSA-N 457.408 4.548 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCc1ccccc1OC 771551 UEGZIJVDBUTHBW-BDYUSTAISA-N 474.557 4.901 0 1 JJAF COc1ccc(OC)c([C@H]2[C@@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)c1 2357726 RMASXJCYPJEBKS-GOTSBHOMSA-N 463.917 4.822 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4045418 GSXOSNOUSYKSKB-NOZRDPDXSA-N 481.955 4.832 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4055487 KTKUWWPJVMOJDY-NOZRDPDXSA-N 467.997 4.684 0 1 JJAF CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1C 9673206 WKIPITWCGDNMDT-QZTJIDSGSA-N 484.618 4.737 0 1 JJAF COc1ccc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1OC 14584744 CUXXAUBWEIJETF-AMVLLGRPSA-N 457.526 4.831 0 1 JJAF in-vitro CN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(C(=O)NC6CCCC6)c5)c4n3)c2)CC1 14954919 DUOOTOLPNJEZIM-UHFFFAOYSA-N 495.631 4.588 0 1 JJAF O=C(O)[C@H](OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 26644232 PQAPWPWSTXNXTL-CLJLJLNGSA-N 464.993 4.890 0 1 JJAF CC(C)C[C@@H](N)C(=O)N1C[C@@H](C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 28238254 VEUPHLKEORACBD-QQSVUBKYSA-N 480.612 4.739 0 1 JJAF Nc1c(Cl)cc([C@H](O)CNCCCCCCOCCc2ccc(CO)s2)cc1Cl 45195436 XSYZKSDFGNRABQ-HXUWFJFHSA-N 461.455 4.572 0 1 JJAF O=S(=O)(Nc1ccc(CCN2CCC(N3CCCCC3)CC2)cc1)c1ccc(Cl)cc1 45202925 DHLOFDUODKZGHY-UHFFFAOYSA-N 462.059 4.634 0 1 JJAF CN(c1ccc(NC(=O)CCOc2ccccc2)cc1)C1CCN(Cc2cccc(O)c2)CC1 45227682 ZJLBXBPOMLAPSZ-UHFFFAOYSA-N 459.590 4.901 0 1 JJAF COc1ccc(Oc2nc(NCc3ccc(OC)c(OC)c3)nc(N3CCc4ccccc4C3)n2)cc1 82066109 VMEFMHMFOHNPMF-UHFFFAOYSA-N 499.571 4.865 0 1 JJAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82187983 WHGZIXAVCXGXKD-INIZCTEOSA-N 498.509 4.744 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192028 VYYZBKHATGMFQY-FCRYVSRXSA-N 490.648 4.532 0 1 JJAF CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(Br)cc1)cn2C[C@H](O)CC(F)(F)F 84705214 WANYQCXIOCQMMI-MRXNPFEDSA-N 490.341 4.711 0 1 JJAF CC(C)OC(=O)O[C@H](C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741697 UCFYFHDDIMODCA-QGZVFWFLSA-N 491.968 4.921 0 1 JJAF O=C(CCc1cccc(O)c1)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2 96285161 QHHSOTCAOZUTOG-UHFFFAOYSA-N 491.510 4.770 0 1 JJAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ncc(Cl)cc3Cl)cc1[C@]21N=C(C)C(N)=N1 169708551 ROJZGNGSPMMZLM-FSEIRDBJSA-N 486.403 4.757 0 1 JJAF CC1=Nc2ccnn2[C@H](c2cccc(Cl)c2Cl)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720824 QRLRMKZSZQUVPI-FYYLOGMGSA-N 486.378 4.989 0 1 JJAF CCC1C[C@@H]2C(=O)[C@H](C1)[C@H](c1cc(OC)c(OC)c(OC)c1)N[C@@H]2c1cc(OC)c(OC)c(OC)c1 195520648 RLXUUUQZGCNZSM-RQEOOMCISA-N 499.604 4.745 0 1 JJAF COc1cc(N=[N+]=[N-])c(I)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@H]1C 209737995 GIHUCRRFPFTSSY-SUMWQHHRSA-N 491.333 4.634 0 1 JJAF COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(-c4cccc(N5CCOCC5)c4)cc23)c1 261159991 QSLFUIMDCWQXAA-UHFFFAOYSA-N 468.557 4.898 0 1 JJAF CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2cccc(CO[N+](=O)[O-])c2)CC1 299859495 IAGZSMWIWFZJFZ-UBFVSLLYSA-N 482.577 4.628 0 1 JJAF COc1ccc(OC)c([C@@H]2/C(=C(\O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)C(C)=Nc3nnnn32)c1 299875816 DNGPVTLFJMVZTI-XKCFRZGLSA-N 455.559 4.633 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299878095 IJJPNEYMLCIIJH-IVWBCCBISA-N 466.666 4.999 0 1 JJAF CCN1C(=O)C(C)(C)COc2cc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C)c(C)c3)ccc21 584904753 NWOKNZFZDJIXMB-UHFFFAOYSA-N 484.540 4.833 0 1 JJAF in-vitro Cc1c(Br)cc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1C 586943543 ZZBVLPIOTBGVQE-UHFFFAOYSA-N 477.211 4.770 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587044027 XTTWHUADDRTYNT-GOSISDBHSA-N 479.027 4.637 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cncc(Br)c3[nH]2)c1 587048284 HWBKTNPDDGQNII-UHFFFAOYSA-N 464.751 4.684 0 1 JJAF FC(F)(F)Oc1ccc2c(-c3nc4c(Cl)ncc(I)c4[nH]3)n[nH]c2c1 587127215 OUQKWMKTGAIHKM-UHFFFAOYSA-N 479.587 4.658 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc6c(cc5[nH]4)OCCO6)c3n2)cnn1C 587128636 CYXCLFFBOPNYRM-UHFFFAOYSA-N 491.502 4.651 0 1 JJAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587158189 GWNOHBBLYMJNMG-NRFANRHFSA-N 459.930 4.774 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)/C(=C\c2cn(C)c3ccccc23)Oc2cc(OCC(=O)O)ccc21 587389748 JNBPCXIHTHOEJR-CMTKOXTISA-N 496.519 4.827 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)c(F)c1 587567269 CPRXGPNQPSTAEA-FXAWDEMLSA-N 462.214 4.839 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570187 IMBWMTUIOMMWGT-IGKIAQTJSA-N 461.514 4.516 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3cccc(F)c3)c(=O)c3ccccc23)c(O)c1 587667845 VHIGKFRAGHLOKO-UHFFFAOYSA-N 462.550 5.000 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OC 587679669 RMNPRDRDQZOWMO-XLFHBGCDSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(I)cc2)N1 587737554 FZWYEFORNAJDOF-DYZYQPBXSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cn(CC(=O)O)c3ccccc23)(C2CC2)N1 587754896 FJHRFIYHKNDWFI-ZLOXQWCVSA-N 457.343 4.815 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)c1cccnc1 587775621 SKOPFZKBLDYLKA-DMZKTXOQSA-N 471.326 4.835 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587833480 NUGGEQOZSNQWPM-WIRXAFICSA-N 478.402 4.529 0 1 JJAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4n[nH]c5ccccc45)cc32)c1C 653670287 PEYOYUHRDKXJEF-JWGURIENSA-N 496.615 4.739 0 1 JJAF COc1cc(C)c([C@@]2(C)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 962622153 CGHGSUIQFJIEKZ-IDISGSTGSA-N 483.561 4.725 0 1 JJAF CCCc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962697849 BLWGJSOHSMVLRL-UGKGYDQZSA-N 453.432 4.504 0 1 JJAF O=C(O)CCCCC[C@]1(c2ccc(F)cc2F)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769548 SDYGGJQJQHFCDF-UGKGYDQZSA-N 455.423 4.889 0 1 JJAF CCOC(=O)c1ccc([C@@]2(CCc3ccccc3OC)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963023736 KPGZJVCKFFZHNQ-SMSORMJASA-N 484.596 4.802 0 1 JJAF COc1cc2c(cc1OC)[C@](c1ccccc1)(c1cnccc1C)N(C(=O)c1ccccc1N)CC2 963145606 ULMULLOXPLDLMR-SSEXGKCCSA-N 479.580 4.980 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)COC1(C)C 963200060 XINPMSLVEKWHAI-XFQAVAEZSA-N 492.922 4.545 0 1 JJAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN(C)C)c(C(=O)O)c2)c1 1772583203 UEJOZNKLESGALZ-UHFFFAOYSA-N 460.456 4.853 0 1 JJAF CCNC(=O)Nc1ccc2c(c1)[C@H](N1CCN(C(=O)c3ccc4[nH]ccc4c3)CC1)c1ccccc1-2 1772596941 VRPOALLBGKYBSY-HHHXNRCGSA-N 479.584 4.837 0 1 JJAF COc1cccc(F)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1 1857571929 XZWQWGOJOIXMGA-UHFFFAOYSA-N 477.439 4.934 0 1 JJAF COc1cc2c(NC3CCN(C)CC3)cc([C@H]3CC[C@H](C)O3)nc2cc1OCCCN1CCCC1 1857631426 BZJGYMRAKCPWJV-RXFWQSSRSA-N 482.669 4.854 0 1 JJAF C[C@@H](OC(=O)N1C[C@H]2[C@H](CNC(=O)c3ccc4nc(O)oc4c3)[C@H]2C1)c1cc(Cl)cc(Cl)c1 1857749441 AYURWUHOPSEJRZ-WAFHWIMBSA-N 490.343 4.646 0 1 JJAF CC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@H](OC(=O)c1ccoc1)CC[C@]3(C)O 2356441567 XDBWBFNQNQYXMX-HUBSLGOWSA-N 468.546 4.539 0 1 JJAF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C(=O)O 2356611782 JXYDIMPGHDVMBF-PLXAMRTJSA-N 488.709 4.887 0 1 JJAF COC(=O)c1ccc(Cn2c(C)c(C(=O)Nc3cccc(Oc4ccccc4)c3)sc2=O)o1 61907039 WBMCYFRKTHVYAG-UHFFFAOYSA-N 464.499 4.691 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCc1ccccc1OC 773224 HZVQBJWQMKVJMF-AHKZPQOWSA-N 490.556 4.519 0 1 JJAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)cc(OC)c1 4052950 WTPOEPHWYCBDBM-ZCYQVOJMSA-N 482.939 4.947 0 1 JJAF CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O 12358344 BDUNTQFLEJTVNU-HSZRJFAPSA-N 461.558 4.900 0 1 JJAF COC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC 13558585 ZKYNQXWZCSUVDN-UHFFFAOYSA-N 497.588 4.584 0 1 JJAF Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1 13560306 FBZSHCHGNUZBDT-UHFFFAOYSA-N 484.644 4.844 0 1 JJAF O=C(CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O)OCc1ccncc1 13860461 XIOSVAXZBUNJOE-NRFANRHFSA-N 451.885 4.556 0 1 JJAF CC(=O)N1[C@H]2CCC[C@@H]1C=C(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2 28979931 MWIHVEWWSLNWOC-YADHBBJMSA-N 482.522 4.530 0 1 JJAF CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)c(C(=O)N2CCS(=O)(=O)CC2)s1 34631921 GXMISGZAEMRZRO-UHFFFAOYSA-N 485.631 4.713 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1 40915515 UYYADWCAQONHOS-MRXNPFEDSA-N 491.419 4.930 0 1 JJAF O=C(O)c1cccc(Cl)c1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 45244886 SWKIHYGRUTWRMW-UHFFFAOYSA-N 467.934 4.751 0 1 JJAF CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21 45392099 BBBPFAWGCISJTD-UHFFFAOYSA-N 489.616 4.834 0 1 JJAF CCCCNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073208 BERVJLRAEYHMDJ-INIZCTEOSA-N 477.405 4.900 0 1 JJAF COc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCCN2CCCC2=O)cc1 82179784 LGGCPEVUYZLVKI-UHFFFAOYSA-N 484.604 4.559 0 1 JJAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1F)O2 95714312 AAZZFNITWADITL-IZVMNLJQSA-N 491.607 4.548 0 1 JJAF CNC(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)n(C[C@H]3CCN(C(=O)C4CC4)C3)c2c1 112934703 UHNMNNZSNGPATC-FQEVSTJZSA-N 478.596 4.988 0 1 JJAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C[C@@H](C)N1 117683748 JRVLCPFGZSZGRN-IYBDPMFKSA-N 460.561 4.559 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169695604 QIXPGMREOHTNEW-XZOQPEGZSA-N 492.597 4.642 0 1 JJAF CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)O[C@@H](C)[C@H]1O 202872926 ZKSDMQVUSGQIOW-MTBWTTNZSA-N 490.637 4.841 0 1 JJAF COCCn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1 204170626 DFRRHNQYSACYDX-UHFFFAOYSA-N 459.550 4.705 0 1 JJAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(Cl)c3)ccc2=O)c1 206933961 NNILRJHUGHNOCW-UHFFFAOYSA-N 469.973 4.579 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(N2CCCC2)cn1 210578039 CXHNWHUJHRHNAJ-UHFFFAOYSA-N 489.664 4.595 0 1 JJAF Nc1nc(O)c2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]c2n1 586971096 TZNBFZTYGOLMKT-UHFFFAOYSA-N 453.571 4.909 0 1 JJAF Clc1ncc(I)c2nc(-c3nc(Br)sc3C3CC3)[nH]c12 587012524 KGAKBIQUSXUYBQ-UHFFFAOYSA-N 481.544 4.979 0 1 JJAF O=C(Nc1nc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cs1)c1cccs1 587019359 LFVZVZKMUNSGLL-UHFFFAOYSA-N 499.213 4.844 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(OCCN(C)C)cc3[nH]1)N2 587032085 QYMPPOYVFBULTA-JVVDOCDTSA-N 457.625 4.630 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(CCCC(=O)c3ccc(Cl)cn3)nc2c1 587082132 LHKXFILPUIDSLG-UHFFFAOYSA-N 450.720 4.756 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587149254 JDGUFYSNVRXGNI-HSZRJFAPSA-N 452.555 4.982 0 1 JJAF CN(CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193350 HSPJVQXDUMQWGO-UHFFFAOYSA-N 467.451 4.747 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)cc1 587194427 SQOPYHQRJRTSDA-FQEVSTJZSA-N 468.554 4.659 0 1 JJAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587340061 WUZIDKRLTYIFIQ-IAPPQJPRSA-N 492.522 4.613 0 1 JJAF CCOC(=O)C1(c2ccncc2)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586526 KMHVUORMUABHII-CCGQDMKZSA-N 459.498 4.563 0 1 JJAF CCCN(CCC)CCc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587598957 ZEKPGSVEYVODDZ-IRPSRAIASA-N 486.568 4.866 0 1 JJAF Nc1sc2c(c1[C@@]1(c3ccncc3)Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2 587616551 DOCPNEOBCYPKLS-BKMJKUGQSA-N 456.523 4.825 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccccc1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616887 NLRHTSYSCNXOQC-WIDNXDAUSA-N 480.472 4.961 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3ncoc3C(C)(C)C)c(=O)c3ccccc23)cc1OCC 587670423 YEODDJMGMZANQH-UHFFFAOYSA-N 461.518 4.835 0 1 JJAF COc1cccc(I)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587740143 WSHIHWBYWMFOMI-HUTHGQBESA-N 476.127 4.825 0 1 JJAF Cc1ccc([C@]2(c3ccc(CC(=O)O)n3C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587754799 MUVHASKVRHPXPT-MYYSRTQBSA-N 471.370 4.688 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587770578 DEUHBFJQCZLSSS-JLXHKYTDSA-N 453.396 4.985 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc12 587827784 QXIQESFESZBRMH-LLVKDONJSA-N 482.305 4.791 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)Cn1cc(Br)cn1 587864659 RKPTUCRGSIIUEJ-GFCCVEGCSA-N 471.277 4.903 0 1 JJAF CCOP(=O)(C[C@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)OCC 962708484 IUGJAMZWXKUHAV-TZIWHRDSSA-N 455.413 4.842 0 1 JJAF Cc1cc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(C)n1-c1ccnn1C(C)C 963150451 VOGZEXUIUWJRPG-ICSRJNTNSA-N 485.610 4.664 0 1 JJAF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cc(C(=O)O)oc12 963175064 RPRCQKZTPVYCDQ-PBHICJAKSA-N 469.799 4.500 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VPAOEKQYUKRAOD-UHFFFAOYSA-N 491.500 4.594 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3ccc4cccnc4c3)c(O)cc2Br)C1=O 1857597343 QMBGBRPRRPZTDF-OCKHKDLRSA-N 471.332 4.948 0 1 JJAF O=C1CC2(CCCCC2)CC(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857774975 PXKZVZDZXRGYJH-UHFFFAOYSA-N 453.652 4.903 0 1 JJAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1[C@H](C)C=C[C@H](C)C(C)C 2356804647 ZIZQHLXOPLXRBJ-LDLWVWNPSA-N 488.709 4.894 0 1 JJAF Cn1nc(-c2ccccc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccccn1)Cc1ccccn1 2356843101 NBYNPKUZSUQPFN-HNPKZYAISA-N 478.644 4.757 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4c[nH]c5ccccc45)C(=O)N23)C1 8670564 KEJFEGKATNXCPA-NXMSCROESA-N 499.640 4.607 0 3 JJAF CN1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCCN(C)C2)C1 1536413 KNPRSBGYHUWXQJ-UHFFFAOYSA-N 494.781 4.882 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(OC)cc2OC)cc1 4296199 POIYRLXXYIDALW-BDYUSTAISA-N 474.557 4.553 0 1 JJAF COc1ccccc1N1CCN(CC(C)(C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1 29127077 FDSBFCLFSPDFRP-UHFFFAOYSA-N 459.516 4.670 0 1 JJAF Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4CCN3CCOCC3)cc2)c1 35323415 IOEOFPWILLIIMB-UHFFFAOYSA-N 470.577 4.570 0 1 JJAF CC[C@@H](c1nc(=O)c2ccccc2[nH]1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H](C)C1 38217319 ZWQVXABSDXMJGG-IBVKSMDESA-N 466.585 4.888 0 1 JJAF Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1 40848258 POWWGVCHYWFULU-URXFXBBRSA-N 452.938 4.593 0 1 JJAF O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1Cc1cc(F)cc(F)c1 43059490 JTAYVRNLCIPSRV-UHFFFAOYSA-N 480.490 4.763 0 1 JJAF CN(CC(N)=O)[C@@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 58565823 GUZKLWUGCGHFHH-SBHAEUEKSA-N 474.445 4.973 0 1 JJAF O=C1CCc2ccc(CO[C@@H]3C[C@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 95555721 JNYBPHZJIUVHES-PGRDOPGGSA-N 460.405 4.605 0 1 JJAF COc1ccc(C(F)(F)F)cc1-c1cccc2nc(Nc3ccc4c(c3)CCNCC4)nn12 96169744 LZEQRBFKPKGWPQ-UHFFFAOYSA-N 453.468 4.856 0 1 JJAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1 101448269 MBQDUNUKUGTDDX-IRJFHVNHSA-N 471.527 4.520 0 1 JJAF CCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cnc-3c(O)n2CC)cc1 103688770 XKAFCCCPIQGPLM-UHFFFAOYSA-N 476.558 4.683 0 1 JJAF CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1 135950995 ILEXZBDONRTJAW-GMAHTHKFSA-N 478.545 4.918 0 1 JJAF Cc1ccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 137009623 BIMNCCBWVRVMKY-XPWALMASSA-N 461.649 4.898 0 1 JJAF CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146373122 VIUPZUPFISUDFB-UHFFFAOYSA-N 458.486 4.539 0 1 JJAF COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)NCCCc3ccccc3)cc1)C2 166701912 MANIYEYAGAWPSN-UHFFFAOYSA-N 459.546 4.614 0 1 JJAF Cc1nn(C)c(C)c1N(CC1CC1)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 199941301 BMECBYDYFQOQNT-UHFFFAOYSA-N 467.216 4.712 0 1 JJAF COc1cc2oc3c(c(=O)c2c(O)c1/C=C\C(C)C)C[C@@H](C(C)(C)O)Oc1cc(O)ccc1-3 204992077 PEZAKJUGIDWOSG-LHFJYWTJSA-N 452.503 4.623 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(-c3cnc(CO)o3)cc2Cl)CC1 205057089 KGLGLUKIDVFRGD-UHFFFAOYSA-N 479.846 4.617 0 1 JJAF CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cn[nH]c3)nc3ccccc23)CC1 253810818 YVGUSZYHTVQINQ-IYARVYRRSA-N 463.582 4.686 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)[C@](C)(CO)[C@@H]2CC4)O1 257447359 IPZHIWYVRSTEKX-LAACJGGLSA-N 472.666 4.775 0 1 JJAF endogenous,in-man Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261181023 WCNXRFKEDHKCLC-HXUWFJFHSA-N 450.905 4.728 0 1 JJAF COc1ccc2cc([C@@H](C)c3nc4s/c(=C\c5ccc(Br)s5)c(=O)n4n3)ccc2c1 299862950 KJAZUGFAZMQIBZ-OTWJJXBCSA-N 498.427 4.836 0 1 JJAF COc1ccc(C[C@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OCc1ccccc1 473128027 XYYLERNELNRTJI-IBGZPJMESA-N 464.514 4.734 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)c(C)c(C)c4[nH]3)CC2)cc1 586954658 GYJUEEVBVZDGML-UHFFFAOYSA-N 462.413 4.819 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(Br)c(F)c2[nH]1 586985391 WAMBJQPOMBARMC-AWEZNQCLSA-N 455.125 4.647 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Br)cnc(Br)c2[nH]1 587079684 KFUNKRSUOGJZOL-NSHDSACASA-N 469.568 4.860 0 1 JJAF CCS(=O)(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1 587130149 FPQQFCGIXRQSRA-UHFFFAOYSA-N 483.500 4.574 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1 587171637 QWUURVAHYNOKJH-UHFFFAOYSA-N 473.913 4.614 0 1 JJAF Nc1ccc(-c2ccc3nc([C@@H](N)CCC(=O)Nc4ccc5ccccc5c4)[nH]c3c2)cc1N 587259118 XLNSGLWLQJMEMU-QFIPXVFZSA-N 450.546 4.966 0 1 JJAF O=C(O)C1=COc2ccc(Cl)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587326181 AJIYYXUPQRNQCA-QPPBQGQZSA-N 452.821 4.800 0 1 JJAF O=Cc1sc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)nc1Cl 587378476 VNRKQXSUZGQODW-IBGZPJMESA-N 472.925 4.852 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2c(C)coc2-c2ccc3c(c21)CCC[C@]3(C)CO 587407969 GBLRGXDAFOJQQI-VSGBNLITSA-N 457.526 4.789 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1sc(C)c(C)c1C(=O)OCC)CC2=O 587489238 BUHIYTGFRKIXTK-DEOSSOPVSA-N 459.564 4.952 0 1 JJAF CCOC(=O)COc1c(Br)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587499290 LWEOWRSPEXFRCT-HXUWFJFHSA-N 489.362 4.985 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1F 587712748 ACBGCQNGNWMUHR-DGIBIBHMSA-N 477.346 4.642 0 1 JJAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587761042 NINXSQSXGHVDBA-URSPUVDMSA-N 499.421 4.528 0 1 JJAF CCCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587770472 CTHARYHTEDGNFK-JCQPUDPBSA-N 475.358 4.573 0 1 JJAF CCOC(=O)C[C@]1([C@H]2CCCN2C(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587771504 TXHRJRVFUWHSDI-HLNIAZEUSA-N 499.421 4.670 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3cc(OC(C)(C)C(=O)O)ccc32)N1 587789018 BGLXWIOANNJHPE-NPMABZOXSA-N 462.359 4.944 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccccc1OCC(=O)Nc1ccccc1F 587871129 OGDGKYPJXHLMOL-UHFFFAOYSA-N 477.467 4.933 0 1 JJAF CN(c1ccc(-c2csc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n2)cc1)S(C)(=O)=O 587923968 VLLNIUVDLYTVQV-HXUWFJFHSA-N 485.631 4.722 0 1 JJAF Cc1ccc([C@]2(c3c(C)cccc3C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cn1 962645039 UEHWFCNSRHFSGL-YADARESESA-N 456.464 4.796 0 1 JJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962648677 XYKBIRZIZOOOAY-PXDATVDWSA-N 455.549 4.515 0 1 JJAF COc1cc2c(cc1OC)[C@H](C1(OC)CCOCC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677590 QKCMYRIJOMRHIA-JOCHJYFZSA-N 479.495 4.658 0 1 JJAF O=C([C@@H]1Cc2ccccc2[C@@]2(N1)C(Br)=COc1cc(Cl)ccc12)C(F)(F)F 962719355 XTIDPSKFBVSOLR-KSSFIOAISA-N 458.661 4.858 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCC2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963161698 UUNUYOPRXNCXCR-GDLZYMKVSA-N 488.584 4.582 0 1 JJAF Cc1ccc(-n2c(C)c([C@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c3cc(O)ccc32)cc1 963552233 PDCVCVHKKGOLKW-NEKDWFFYSA-N 456.542 4.829 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3c(Cl)ccc(F)c3F)cc2[nH]1 1772570141 UYYBVWLCUXEMBA-QHCPKHFHSA-N 484.846 4.527 0 1 JJAF O=C(O)c1ccccc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 1772609812 CNEYJHUILMFJAR-AVRDEDQJSA-N 489.538 4.933 0 1 JJAF CCN(CC)C(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772615833 FWYDBVBSXGZPQW-MRXNPFEDSA-N 487.601 4.816 0 1 JJAF Clc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1857534350 QYJHXPWHKSHJEM-UHFFFAOYSA-N 473.024 4.719 0 1 JJAF O=S(=O)(NCc1cccc(Cl)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1 1911584944 APSTXZKGSXGFCF-UHFFFAOYSA-N 498.457 4.735 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 2356343897 WMPQMBUXZHMEFZ-RZQLEEGZSA-N 459.675 4.821 0 1 JJAF CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccccc4Cl)no3)C2)cc1 61895944 OQWAQZZUTSOEGQ-QGZVFWFLSA-N 466.925 4.559 0 3 JJAF CCN(CC)C(=O)c1cccc(-c2csc([C@](C)(NC(C)=O)c3ccc(OC)cc3)n2)c1 61926845 FZWUJQKXNUEDKA-RUZDIDTESA-N 451.592 4.700 0 3 JJAF O=C1[C@@H](Cc2ccccc2)Nc2ncnc(N3CCc4ccccc4C3)c2N1Cc1ccccc1 61959528 JFQMPRGQNKZKAY-RUZDIDTESA-N 461.569 4.609 0 3 JJAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc(Br)ccc1OC 774682 ASGZGXSJKSBZPP-CYBMUJFWSA-N 479.758 4.934 0 1 JJAF COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(C)C 1660963 UHLMGGXNZYPXPE-PXNSSMCTSA-N 483.392 4.712 0 1 JJAF O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 11689330 ISMHAZMNDUAHLK-GOSISDBHSA-N 453.004 4.688 0 1 JJAF CC[C@]1(C2CCN(Cc3cccc4ccccc34)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11911228 RBKMAELJUUJQNM-GDLZYMKVSA-N 485.584 4.681 0 1 JJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccc(F)cc1 15955147 OIUAOKMNIKBWRW-ZEQKJWHPSA-N 473.935 4.846 0 1 JJAF biogenic CC(C)C[C@H](C(=O)NCc1ccccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15956822 RSGRTMPRGHHAAE-AMGIVPHBSA-N 493.007 4.588 0 1 JJAF biogenic CN(C)[C@@H]1CN[C@@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1 28467367 CBUTVXUSYPHKRU-JTHBVZDNSA-N 459.590 4.525 0 1 JJAF O=C(NCc1ccccc1)c1ccccc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 28704839 AHTHTZSSWIYCMO-UHFFFAOYSA-N 477.992 4.752 0 1 JJAF O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)[C@@H](O)Cc1ccccc1 34804706 XMQPNNNRKLSAJK-MHZLTWQESA-N 463.537 4.822 0 1 JJAF CNCCCOc1cc(F)c(-c2c(Cl)nc(-n3cccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1 40892474 QKCLBACTHWDVSI-NSHDSACASA-N 490.864 4.612 0 1 JJAF O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc(I)cc2)CCNCC1 64559201 FFYIPXMAYIWLGG-UHFFFAOYSA-N 490.168 4.963 0 1 JJAF CCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(Br)cc1 72177831 GRKPYSRYHMGFQX-UHFFFAOYSA-N 495.826 4.935 0 1 JJAF COc1cc2c(cc1OCCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O 73199794 VSRVCLYVJFYAQO-IBGZPJMESA-N 469.541 4.988 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)co2)cc1 82069186 JRAKCUWMCNHASM-QFIPXVFZSA-N 450.535 4.815 0 1 JJAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(N2CCCCC2)c1 84705726 GQOWXUNROOQLNE-LJQANCHMSA-N 471.667 4.766 0 1 JJAF COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2cccs2)C1 95580812 PKZXBPKUHXMPQO-LJQANCHMSA-N 480.567 4.712 0 1 JJAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)c1 95602680 CUGASRBZJHCBGN-ZGIBFIJWSA-N 490.669 4.584 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C 95868383 ZYUAJIZJWFLNII-LGVUCKNBSA-N 499.696 4.812 0 1 JJAF CC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)CC1 96170437 NHHAITUNSAOXKW-RCZVLFRGSA-N 490.431 4.658 0 1 JJAF CCOC(=O)c1c(-c2c(Cl)c3ccccc3oc2=O)nn(-c2ccc(OC)cc2)c1C(=O)OCC 96923777 DPLXAFHLSFKYJH-UHFFFAOYSA-N 496.903 4.661 0 1 JJAF COc1ccc(C(/C=C/CNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 96929378 OKIMTJUVMWQMBT-JJPRUIFNSA-N 461.558 4.667 0 1 JJAF COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 96938636 DHCBLQHVJGURJQ-ZRDIBKRKSA-N 485.462 4.966 0 1 JJAF CCc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(F)cc2)s1 100703910 HORYEQKRFOMMTO-UHFFFAOYSA-N 480.550 4.515 0 1 JJAF COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1OC 102691940 JXUPGPOABOEXNA-JOCHJYFZSA-N 492.557 4.957 0 1 JJAF CN1C/C=C\COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1 137318656 SWWXXPBMWZJWOL-PLNGDYQASA-N 491.661 4.942 0 1 JJAF O=C1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O 149815670 DPHKXMFJTGLCTJ-UIOOFZCWSA-N 473.592 4.955 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(C)c4)ncnc3cc2OC)CC1 201598242 IKYRKTHYFWIGQG-UHFFFAOYSA-N 452.942 4.900 0 1 JJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@H]1c1nnc(-c3cscn3)n1C2 226092548 BASXUBNHRSXLCS-HZMBPMFUSA-N 453.877 4.823 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NC[C@H](O)CC 299878086 IJDTUWMWPSZACF-BUALBWRZSA-N 458.558 4.731 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccccc1Br 299886954 YBZLFLDUGPUQLJ-LDYFCKCXSA-N 476.367 4.854 0 1 JJAF O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 473125740 RVSQKIFMHKORJJ-IMLGJKEDSA-N 497.958 4.580 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(C)C 586933255 OGFXYUULHCXRAT-ZDUSSCGKSA-N 472.327 4.641 0 1 JJAF CCS(=O)(=O)c1ccc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc2c1 587005300 RUXPWSNTZCUYTP-UHFFFAOYSA-N 475.206 4.931 0 1 JJAF Cc1nc2[nH]c([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2cc1Br 587140663 HXSMIVCOQOVSRX-INIZCTEOSA-N 489.798 4.887 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Br)cnc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240467 UDBXCLNZGVHJBG-YOKVUHJFSA-N 485.810 4.929 0 1 JJAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344939 OGWCUAXZHNWGCH-OTLMEZLRSA-N 482.552 4.715 0 1 JJAF COC(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1 587538151 CLXLABVSXLWAPX-GHTZIAJQSA-N 455.260 4.644 0 1 JJAF O=C(c1ccc2c(c1)OCCO2)c1c(C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587621737 IAJLQYUXQMSVNM-UHFFFAOYSA-N 466.213 4.828 0 1 JJAF COC(=O)[C@@]1(CC(=O)c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587675742 AQRIIQWVGHPXQD-GIPWTMENSA-N 499.174 4.526 0 1 JJAF CCN(CC)C(=O)[C@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587756128 QYXDNBAXIUYTCS-OYLFLEFRSA-N 472.402 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3ccc4c(c3)OCCO4)nc3ncccn23)N1 587770446 AAUJJEVVEMECEW-DMZKTXOQSA-N 495.352 4.693 0 1 JJAF CCOC(=O)CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587795714 RIIREIWBZNBQNH-RCDICMHDSA-N 450.348 4.718 0 1 JJAF CCOC(=O)CC[C@]1(c2cccc(Br)c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962618986 CYGHEZVEPDPDAL-FYSMJZIKSA-N 476.411 4.930 0 1 JJAF Cc1ccc([C@]2(C[C@@H](C(=O)O)N3CCCC3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962633428 LUVQHJRWJYTJSS-DQQHMPIDSA-N 495.667 4.925 0 1 JJAF CCOC(=O)CC[C@@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922399 CRABWXZMWVUQRD-IGKIAQTJSA-N 497.494 4.649 0 1 JJAF COc1ccc(OC)c(C2=C[C@]3(N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c3ccccc3O2)c1 962966289 LVUKYEAAWRAXOH-SIBVEZHUSA-N 499.897 4.911 0 1 JJAF CC(=O)Oc1cc(Cl)c([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)c1 962967615 OBGFSZIEWHJKPW-SUMWQHHRSA-N 450.652 4.539 0 1 JJAF COc1ccccc1[C@]1(c2ccc(CN3CCN(C)CC3)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963119791 ZKUVAUDLTZYKFF-SUYBVONHSA-N 485.647 4.894 0 1 JJAF Cc1cccc2c1[C@H](c1ccnc(N3CCCC3)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841163 IPGAUARTQBPIIZ-YKSBVNFPSA-N 451.567 4.716 0 1 JJAF CN1CCc2cnn(C)c2[C@@]1(c1cccc(Br)c1)c1ccccc1CN1CCSCC1 963954393 JFHLQZHMDOBHOL-RUZDIDTESA-N 497.506 4.511 0 1 JJAF O=C(c1cn(-c2ccc(F)cc2Br)nn1)c1c(-c2ccccc2)nc2sccn12 1857540740 CWLUEMUFLOLUPC-UHFFFAOYSA-N 468.311 4.776 0 1 JJAF Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC4)[C@H](C)C3)cnc12 1857602174 FBEBMWSKPAYCSV-KKVAFCGZSA-N 459.425 4.971 0 1 JJAF Cn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(Br)ccc2c1=O 1857619726 ZMMAYRMFTHYLHI-UHFFFAOYSA-N 495.402 4.823 0 1 JJAF C/C=C/C(=O)Nc1ccccc1N=c1[nH]c(Nc2ccc(N3CCCCC3)nc2OC)ncc1Cl 1857651433 FUVUNYVLAIDPBL-YCRREMRBSA-N 493.999 4.948 0 1 JJAF C[C@H](Oc1ccc(-c2cn(C)cn2)cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)co1 1857756257 HCUCNAOCBKYIGI-AWEZNQCLSA-N 467.323 4.911 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)[C@@H](O)C[C@@]23C)OC1=O 2356324310 IWULFPXTAXSAEF-CMIHPEINSA-N 496.644 4.567 0 1 JJAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn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c2ccc(C(=O)N3CCCCC3)cc21 776814 FRUXDNWKECFHGM-GGAORHGYSA-N 485.694 4.825 0 1 JJAF O=C(NCCCN1CCCC1=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)cc1F 2478490 REHNJGDGQMZMCD-UHFFFAOYSA-N 459.880 4.683 0 1 JJAF CN1C(=O)[C@@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)N=C(C2CC2)c2ccccc21 13488542 PQGGRSQXWLHVRA-FQEVSTJZSA-N 483.412 4.585 0 1 JJAF COc1cc2c(Nc3c(Cl)ccc4occc34)ncnc2cc1OCCCN1CCOCC1 13559414 DYYRSMHBLLWJOD-UHFFFAOYSA-N 468.941 4.883 0 1 JJAF O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F 28979436 JARTVXTXEHGVLK-HSZRJFAPSA-N 495.963 4.778 0 1 JJAF Cc1cc(O)ccc1-c1cccc([C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1 29399885 PCQGOQYGBFLPRJ-KNGGGYBDSA-N 451.563 4.983 0 1 JJAF Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2 40873791 AMIXJYGFDLWFEQ-UHFFFAOYSA-N 494.399 4.787 0 1 JJAF O=C(O)CSC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 49036678 PBMXOEGUCUSDDO-VXGBXAGGSA-N 455.388 4.792 0 1 JJAF O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)Cc1ccc(-c2nnn[nH]2)cc1 49116608 SCZVSEMMAUKHDX-UHFFFAOYSA-N 474.373 4.565 0 1 JJAF COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2NC(=O)c2cccc(Cl)c2)cc1 71317710 LRZQYQLILLTYGS-RPBOFIJWSA-N 495.019 4.806 0 1 JJAF Cc1ccc(N2CCN(C[C@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 73158246 HJGRDYLYFWOVOA-SANMLTNESA-N 476.592 4.512 0 1 JJAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3cccc4ccccc34)c2cc1OC 82119677 HOADOCPZLTVDBV-SFHVURJKSA-N 458.562 4.621 0 1 JJAF CC[C@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143585 OXRGYWICBFVDQB-INIZCTEOSA-N 456.587 4.690 0 1 JJAF CC(=O)OCc1cc(CNC[C@@H](C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c2ccccc2n1 84614660 JRXWIEFVALYNQD-LQKRRCOGSA-N 488.584 4.930 0 1 JJAF Cc1ccc([C@@H]2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1 95553930 CRXFOCCUNRRJNW-ONYZCQJHSA-N 454.570 4.990 0 1 JJAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1Br 95556821 VZHKONVMVRJXCH-CQSZACIVSA-N 457.415 4.612 0 1 JJAF O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O 101624160 CLISYUJYFBDYGT-UHFFFAOYSA-N 491.327 4.599 0 1 JJAF CCC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 101694789 ZLEVCWSCDUVECC-BHIFYINESA-N 457.578 4.869 0 1 JJAF CC[C@H](C)NC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117303293 BMKPXMBYJOSBBK-JTMVAAEOSA-N 468.686 4.886 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)Cc1cn(C)c3ccccc13)CC2 144095038 WSCVNSMOYKPWJU-UHFFFAOYSA-N 486.543 4.748 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)C[C@@H]1COc3ccccc31)CC2 144195280 FWYUEVBJPBTTPM-LJQANCHMSA-N 489.543 4.970 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1cccc(C)n1)CC2 144211362 QOTIUVMLGQCYQD-QGZVFWFLSA-N 476.548 4.910 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CCc3ccc(-c4cccc(CS(C)(=O)=O)c4)cc3O2)CC1 146771414 NRQJEXAKMPPNKU-UHFFFAOYSA-N 471.619 4.993 0 1 JJAF c1ccc(-c2cc(CNc3nc(NCCN4CCCCC4)cc(Nc4cc(C5CC5)[nH]n4)n3)on2)cc1 203005609 DIBPYFYTJMBYEM-UHFFFAOYSA-N 499.623 4.986 0 1 JJAF O=C(/C=C\c1ccc(Cl)c(Cl)c1)NC1CCN(CCNC(=O)c2cccc(Cl)c2)CC1 206924052 RMEXNSQQBFWDTO-ALCCZGGFSA-N 480.823 4.671 0 1 JJAF C#Cc1cc(Cl)cc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1C 223320339 DJLHMIPVLKZQBX-SANMLTNESA-N 486.915 4.538 0 1 JJAF Cc1cc(OCC2CC2)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1 223535546 ZFVIXMFRDAHNJY-JTSKRJEESA-N 498.452 4.590 0 1 JJAF CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CCC(CC[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)NCCN(CCN)CCN 299846912 KKWDSUDAVITOOA-ZLQWOROUSA-N 460.795 4.869 0 1 JJAF CCOC(=O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N(Cc2ccccc2)C1=O 473149146 HXPOKIRRJSLNQZ-KOEQRZSOSA-N 470.525 4.634 0 1 JJAF NS(=O)(=O)C[C@@H](CC(=O)Nc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)c1ccc(O)cc1 473154582 ISTXMMPVNQIJCM-OAHLLOKOSA-N 495.384 4.892 0 1 JJAF CC(C)CCOc1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2cc1Br 586950259 SPGYXIUVPBDULU-UHFFFAOYSA-N 466.401 4.713 0 1 JJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)ncc3[nH]2)C[C@H](C)O1 586968342 MZBPPTBOXDJUDJ-STQMWFEESA-N 485.411 4.570 0 1 JJAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(SC(F)(F)F)cc2[nH]1 587001209 XAWOCKNFSYZSEX-UHFFFAOYSA-N 472.286 4.905 0 1 JJAF O=C(O)[C@@H]1[C@H](c2nc3nc(Cl)c[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010306 IKMHCODGSXSPDG-RKQGAVKDSA-N 497.380 4.588 0 1 JJAF O=C(CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024404 YOIOBPXWKKZFEF-UHFFFAOYSA-N 497.300 4.829 0 1 JJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(I)cc2[nH]1 587112113 GYVCPQPLLZRLMI-KRWDZBQOSA-N 473.236 4.586 0 1 JJAF CC(=O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587178821 MDDCQPUPNGCPGY-UHFFFAOYSA-N 488.066 4.642 0 1 JJAF Fc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2c(F)c1F 587178944 PBEGJGWTAQLKNK-UHFFFAOYSA-N 499.999 4.856 0 1 JJAF CC[C@H](c1nc2cc(Br)c(F)cc2[nH]1)n1cc(I)c(C)n1 587184563 CFVPQELNTGBAEG-CYBMUJFWSA-N 463.092 4.573 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351544 UYDOPMGGYNZTSO-LSYYVWMOSA-N 492.499 4.705 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)c3c(c2)OCCO3)N1 587678710 CVDAPVCLRAGTSX-XLFHBGCDSA-N 457.137 4.746 0 1 JJAF COCCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587681469 XKVPBXPBCLCJFZ-WYRIXSBYSA-N 473.180 5.000 0 1 JJAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587712421 AMSZCIPUCDAVHM-RLBGWGEZSA-N 482.243 4.579 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587734472 NPMNUGLKJLVLJF-QKFKETGDSA-N 492.385 4.957 0 1 JJAF CN1CCN(c2ccc3nc(-c4ccc(-c5ccccc5)s4)c(-c4ccncc4)n3n2)CC1 653762401 VEKOIBRRCRBMOR-UHFFFAOYSA-N 452.587 4.939 0 1 JJAF CC(=O)c1ccc2c(c1)[C@H](c1cn(-c3ccc(F)cc3)nc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623479 DSRJGYRMQPKXCP-BJKOFHAPSA-N 493.535 4.858 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ncco2)(c2cc(Cl)ccc2Cl)N1 962962938 HVUJCQDXFDXAMF-LIRRHRJNSA-N 459.663 4.804 0 1 JJAF Brc1n[nH]c(Br)c1[C@H]1c2ccsc2CCN1Cc1cccnc1 962996274 IKCDCSAKXJWANA-CQSZACIVSA-N 454.191 4.539 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCCCCC(=O)O)c1ccccc1 963136330 FEGIXSTXDQYXDS-UUOWRZLLSA-N 474.579 4.668 0 1 JJAF CCCCCOc1ccc([C@]2(c3ccc(C)nc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963511537 UBOUZYRDQFHPFS-LBNVMWSVSA-N 460.574 4.864 0 1 JJAF Cc1cccc(Cl)c1N1C(=O)c2ccccc2[C@@]1(O)c1ccc2nc(Nc3cnccn3)[nH]c2c1 1772620915 HYVXATOYKLRYLO-SANMLTNESA-N 482.931 4.912 0 1 JJAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccc2Cl)cc1 1857640287 WJLZIYCXDUQRMR-OAQYLSRUSA-N 469.324 4.897 0 1 JJAF CCOc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 1857760700 OFFZTZQPFQQGKB-UHFFFAOYSA-N 471.539 4.682 0 1 JJAF CO[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)[C@H]6O[C@H](C[C@]43C)[C@@]5(OC)[C@H]6O)[C@]2(C)CC[C@H]1O 2356564611 VUJFAOXEKSVBMD-ZWYCBVFDSA-N 488.709 4.885 0 1 JJAF O=S(=O)(O)[C@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2O)cc1 2356846945 OSASYAPWYOFJBK-RPBOFIJWSA-N 484.570 4.546 0 1 JJAF O=C(c1cccc(Cl)c1)N1CCC(=O)N([C@H](COCc2ccccc2)Cc2ccccc2)CC1 8680203 MGWSEADVGAXVBW-SANMLTNESA-N 477.004 4.843 0 3 JJAF CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 95569837 DDGZDDGFPQJEIY-LXFBAYGMSA-N 464.606 4.659 0 3 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95604272 BJZKZEXKEPKKMU-AREMUKBSSA-N 479.492 4.656 0 3 JJAF O[C@H](COc1ccc(Cl)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 199359747 QFQYGTAAFWPYKC-VWLOTQADSA-N 451.994 4.728 0 3 JJAF CCCCN1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129860 ZIZLABGMWODTJN-KCWXNJEJSA-N 489.616 4.795 0 1 JJAF biogenic Cc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)O)c1 13833945 YFVBHTWNOFCOCY-RTBURBONSA-N 480.458 4.660 0 1 JJAF O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 14959409 OWZPGYIQPQJPLP-YIXXDRMTSA-N 480.052 4.755 0 1 JJAF COc1ccc(CNC(=O)c2ccccc2N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](C)N3C2=O)cc1 15959313 QTRFMRRUPSVWFS-CRICUBBOSA-N 494.551 4.561 0 1 JJAF biogenic Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)Nc1ccc(N2CCC(C)CC2)cc1 21916935 YOHKGIPDGDEBSW-UHFFFAOYSA-N 467.573 4.637 0 1 JJAF COc1cc(OC)nc(C[C@H](C(=O)O)[C@@](C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1 28757380 PWSKRNZJMABAOX-RLWLMLJZSA-N 450.535 4.855 0 1 JJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCCc2ccc(F)cc2)n1 45187159 FKTVKKINWQVZGA-DEOSSOPVSA-N 463.601 4.764 0 1 JJAF COCCCOc1cccc(-n2c(Oc3ccccc3)c(C(=O)N3CCNCC3)c3ccccc32)c1 64528036 OBDRVZJDVJSBBY-UHFFFAOYSA-N 485.584 4.884 0 1 JJAF Cc1nc(C)c(-c2nnc(SCCCN3CC[C@]4(CCc5ccc(F)cc54)C3)n2C)s1 64539578 AEUDDHALUDWNEZ-HSZRJFAPSA-N 457.644 4.767 0 1 JJAF O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n21 71296506 KTFDFMTXCVBDFN-NRFANRHFSA-N 451.519 4.766 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82197533 CBMYCNRSMCOXMQ-DEBVFJMVSA-N 452.570 4.588 0 1 JJAF COCCn1cccc1[C@@H](c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84605101 SAIJBWDHHOMPIR-OAQYLSRUSA-N 452.498 4.654 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(Cl)c1 95580741 WVNLHNWVWALHKI-UHFFFAOYSA-N 468.347 4.828 0 1 JJAF CS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 103259058 PTCXIPQIORGZLK-UHFFFAOYSA-N 498.008 4.513 0 1 JJAF O=S(=O)(NCc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccnc1 114980110 POZKLARZGFUUDB-DEOSSOPVSA-N 468.022 4.522 0 1 JJAF O=C1OC[C@H](c2ccccc2Cl)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116185445 QIQREQZOAWQSAP-LJQANCHMSA-N 475.871 4.672 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)C[C@H]1COc3ccccc31)CC2 144195486 FWYUEVBJPBTTPM-IBGZPJMESA-N 489.543 4.970 0 1 JJAF CC(C)NC[C@@H](O)COc1c(C(C)(C)C)cc(S(=O)(=O)c2ccccc2)cc1C(C)(C)C 169318961 ROZIYILSQIOULZ-LJQANCHMSA-N 461.668 4.852 0 1 JJAF COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3COc4cc(Oc5ccccc5)ccc4C3)o2)n1 169336449 XVSPGYWTOUYLIQ-QGZVFWFLSA-N 456.454 4.750 0 1 JJAF COc1ccccc1[C@H]1c2c(C(=O)N(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1 169696914 FNYZKTQJNRCIFV-QHCPKHFHSA-N 458.543 4.598 0 1 JJAF COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)[C@@H](Sc3nccn3C)C(=O)O2)cc1Cl 169719618 GSYPNUIGLKNSBT-OFNKIYASSA-N 462.999 4.621 0 1 JJAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(OCCN3CCCCC3)n2)on1 203005481 SYRVFWWRUOJYFW-UHFFFAOYSA-N 468.606 4.655 0 1 JJAF CNC(=O)c1cc(Oc2ccc3c(c2)[C@@H]2[C@@H](O3)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)ccn1 207808521 JKQCEJLFHYXPNJ-PCCBWWKXSA-N 466.419 4.771 0 1 JJAF Cc1nnc(C(C)C)n1[C@@H]1C[C@]12C[C@H]1CC[C@H]2N1CC[C@H](NC(=O)C1CCC1)c1ccccc1 253686406 VGIQMQHKTVZFLX-SMOQRCJMSA-N 461.654 4.926 0 1 JJAF Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1 299856564 JXOZYSYRONBTKN-INIZCTEOSA-N 462.731 4.542 0 1 JJAF Nc1ccc(-c2ccc3nc(CCC[S@@](=O)c4ccc(Br)cc4)[nH]c3c2)cc1N 586957673 AKXIIKKAUZNDGD-GDLZYMKVSA-N 469.408 4.897 0 1 JJAF Cc1nc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2cc1Br 586965712 PNFDJAQNYBPKTQ-UHFFFAOYSA-N 455.385 4.838 0 1 JJAF COc1cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2cn1 587237699 MCNDWRSNJRBIGO-UHFFFAOYSA-N 470.529 4.511 0 1 JJAF CCOC(=O)COc1c(Br)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587499288 LWEOWRSPEXFRCT-FQEVSTJZSA-N 489.362 4.985 0 1 JJAF CC(C)(C)OC(=O)N1CC2(CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587590904 DBRNSOIGLMCDPB-FQEVSTJZSA-N 451.519 4.904 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)C3CCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610248 XDRLEPQIVQIOBP-JYFHCDHNSA-N 464.539 4.986 0 1 JJAF 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COc1cccc([C@@]2([C@H]3CC[C@@H](C(=O)O)CC3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962632096 ORIXJGDCOOCIBK-BLIPQKGUSA-N 453.579 4.723 0 1 JJAF CCCOc1ccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c(OCC(=O)NC[C@@H]2CCCO2)c1 963124522 QUOKJDPCXRYYAW-BVZFJXPGSA-N 493.431 4.691 0 1 JJAF COc1cc(C(=O)N[C@@H](c2nc(C(=O)Nc3ccc(F)cc3)cs2)C(C)C)cc(OC)c1OC 1772580688 XMOPFUXQZOUCNK-HXUWFJFHSA-N 487.553 4.687 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCc1ccncc1)CC3 1772646529 CFEUALDFOCJLII-OAQYLSRUSA-N 452.583 4.702 0 1 JJAF S=C1NC(c2ccccc2)=C[C@H](c2ccc([C@H]3C=C(c4ccccc4)NC(=S)N3)cc2)N1 1857774067 ZNAZLQHVPOROPA-DNQXCXABSA-N 454.624 4.806 0 1 JJAF CC(=CCCC(C)=CCO[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O)CCC=C(C)CCC=C(C)C(=O)O 2356517332 GGBZDYXEXJJNIW-FYYLOGMGSA-N 494.581 4.842 0 1 JJAF CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@@H]1O)[C@@H]1CC=C(C)CC1 2356611703 HEVSYGGJPULUNF-BDCYMFRLSA-N 450.616 4.599 0 1 JJAF CC(C)(C)n1nnnc1[C@@H](c1cccc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72101982 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465.101 4.569 0 1 JJAF COC(=O)C[C@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587788950 AWAAKKUILOKSPA-RCDICMHDSA-N 450.348 4.716 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCc2ccc(O[C@H](C)C(=O)O)cc2)N1 587792112 LCYBJYGSDDHIMG-XDEPDNQISA-N 450.348 4.822 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587799389 YNZZJYWVNQZBMH-QKVFXAPYSA-N 483.341 4.636 0 1 JJAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc2ncccc12 653798431 RXNFFABQLHFLBY-UHFFFAOYSA-N 487.625 4.724 0 1 JJAF CC(=O)Oc1ccccc1[C@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731240 QLVKDCRGIJIOKH-ZJSXRUAMSA-N 475.413 4.828 0 1 JJAF O=C(O)C1=NN(c2cccc(Cl)c2)C=C[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962952977 KBRQWPCFCJFPFX-HSZRJFAPSA-N 491.897 4.680 0 1 JJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]2(c1ccc(I)cc1)c1ncco1 963112245 XEWIVUABTJBASW-GHTZIAJQSA-N 460.290 4.731 0 1 JJAF COc1cc(C(=O)N2C[C@@H](C)OC[C@H]2C)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 1772653727 SEGYJLUYAXVVDW-PJIJBLCYSA-N 461.921 4.862 0 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LRRULOJXKPVOCF-UHFFFAOYSA-N 477.565 4.756 0 1 JJAF COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1 13647877 PYUIBNGQBBAKFO-UHFFFAOYSA-N 481.597 4.809 0 1 JJAF CC(=O)Oc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1C 13801636 ONUUTOGWBHNELU-UHFFFAOYSA-N 497.982 4.602 0 1 JJAF O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2-c2ccccc2)CC1 27704871 FUPHESAHOIDKIG-UHFFFAOYSA-N 464.635 4.659 0 1 JJAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1 34598050 UEIFAMIUBPSKHA-SFHVURJKSA-N 455.967 4.869 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Cl)c(Cl)c3)C2)n1C 38360690 OTIQETSFLFLTJQ-YCRPNKLZSA-N 464.422 4.841 0 1 JJAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1cccc2ccccc12 40392868 PMSJEZWREOBURO-NRFANRHFSA-N 487.556 4.939 0 1 JJAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccccc1F 82159076 MNEWOGLNAYQOKM-OALUTQOASA-N 462.569 4.746 0 1 JJAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1)C(=O)O 84710914 VXMYEAZPFBMHJH-SFHVURJKSA-N 490.438 4.843 0 1 JJAF CC(C)(F)c1noc(N2CCC(CO[C@H]3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1 95582518 HLPVLPUZXPYKCD-FQEVSTJZSA-N 477.602 4.547 0 1 JJAF Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1 146963580 MFNXWKSZMSWLHM-QFIPXVFZSA-N 484.457 4.661 0 1 JJAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CN(C)CC3)nc(F)c1Cl 169345239 NLZAKZWWRVMKRS-AWEZNQCLSA-N 468.964 4.707 0 1 JJAF CN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cc2)CC1 211080036 VDXARSHJPFZWJT-UHFFFAOYSA-N 490.051 4.985 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(Br)c2)[C@]12C(=O)Nc1ccccc12 214049840 DLCGXEAUBCDGKR-HWBMXIPRSA-N 493.357 4.764 0 1 JJAF O=C(O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1 299831600 QYQKVKBATQTVHR-UHFFFAOYSA-N 468.391 4.609 0 1 JJAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)c(Br)c1 299886535 XIMQUSOZPDHTBI-GANNEPJESA-N 494.357 4.995 0 1 JJAF N[C@@H](N=O)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2c1 586983846 JUJZIMSICFOVHR-IBGZPJMESA-N 450.296 4.968 0 1 JJAF O=C(Nc1ccc(Cc2nc3cc(Br)cnc3[nH]2)cc1)c1ccc(Br)o1 587008316 SNGLNVRYYWSIEH-UHFFFAOYSA-N 476.128 4.919 0 1 JJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc4c(cc3[nH]2)OCO4)cc1OC 587056188 HSQGWRCBAFIZJS-UHFFFAOYSA-N 451.866 4.882 0 1 JJAF COC(=O)c1cc2[nH]c(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)nc2cc1OC 587058275 SRWGAOWHZKDLMB-UHFFFAOYSA-N 495.919 4.948 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(-n4nc(C)c(Cl)c4C)c3)[nH]c2c1 587065013 JTACFWMIIUAUDI-UHFFFAOYSA-N 457.987 4.716 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(Br)c(O)c2[nH]1 587108398 PYMDHWZUWVTMBD-CYBMUJFWSA-N 490.301 4.576 0 1 JJAF CC(C)OC(=O)C1(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CC(F)(F)C1 587131116 YAYHNWFAVGCURU-UHFFFAOYSA-N 457.193 4.843 0 1 JJAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331023 CVFWAZKETNTDFB-LEAFIULHSA-N 451.453 4.961 0 1 JJAF CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587340639 VKGBKVBQUIQNQQ-ICAJTTLISA-N 460.505 4.819 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CN1CCC(N(C)C)CC1)(c1c[nH]c3ccccc13)CC2=O 587474909 KXBYTMXKCLEEAY-NDEPHWFRSA-N 461.606 4.713 0 1 JJAF COc1ccc(I)c2c1[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587503862 JAECTJHGFACODY-JOCHJYFZSA-N 460.311 4.986 0 1 JJAF CC(C)NC(=O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587577783 OYJZCWTXQQMKKO-SQHAQQRYSA-N 456.498 4.574 0 1 JJAF CCOP(=O)(OCC)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609408 VLCSXRSJUMEHFA-URXFXBBRSA-N 454.415 4.987 0 1 JJAF Nc1sc2c(c1[C@@]1(c3cccnc3)Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)CCC2 587618079 MNQNXQLPAXWOAA-ATIYNZHBSA-N 456.523 4.825 0 1 JJAF Cc1cccc2nc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(Br)n12 587686003 VDKMTKDWZCCKBR-XXFAHNHDSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)cc3nc(N)oc23)N1 587688577 YKPNNYDEDVTMAW-DCXZOGHSSA-N 469.152 4.872 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCC(N(C)C)CC2)(c2c[nH]c3ccccc23)N1 587769350 PBXLYYVNCNMAND-MRDQGFSESA-N 499.472 4.873 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3ccc4c(c3)OCCO4)nc3ncccn23)N1 587773812 JVSXJVNBSGNTAP-DMZKTXOQSA-N 495.352 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccccn2)(c2ccc(C(=O)O)cc2)N1 587775071 YSKLYFBDRKFFDD-PSLXWICFSA-N 455.327 4.702 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(Cl)cnc2[nH]1 587786832 HBGCFYIFSVHQQI-UHFFFAOYSA-N 455.854 4.585 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587794753 PUUHWOAHFLGZBI-WHEQGISXSA-N 452.364 4.808 0 1 JJAF CCOC(=O)c1cnc(SC[C@]2(c3ccccc3)NCCc3c(Cl)cc(Cl)cc32)nc1N 963127062 YXFAZASVHSWQMQ-HSZRJFAPSA-N 489.428 4.724 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CC(C)(C)C(=O)O)c1ccc(Cl)cc1 963146294 QBNBAYWFGQNQNL-MWTRTKDXSA-N 494.997 4.787 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2cccc(CN3CCCC3)c2)(C2CCCC2)N1 963229761 PZAUCLNRZWXQCA-LMSSTIIKSA-N 455.602 4.863 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccc3oncc3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963731330 OVLKQZTWAMQLOS-SANMLTNESA-N 481.508 4.683 0 1 JJAF Cc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@H]1CCCN1C(=O)/C=C/CN(C)C 1772588161 UBDKHMQBZNCDSH-ZRGXPQFDSA-N 496.615 4.703 0 1 JJAF Cc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc(NC(=O)c2cccc(C(F)(F)F)n2)c1 1772653560 WSSIHKUJQJTHAT-UHFFFAOYSA-N 476.543 4.788 0 1 JJAF COc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2)cc1 1857562633 LNFSOJGZXOOFKY-TZRRMPRUSA-N 483.611 4.693 0 1 JJAF Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)sc1Cl 1857595309 HYVKAOIMDIOMER-XJKSGUPXSA-N 469.825 4.984 0 1 JJAF CCCN(C(=O)Nc1ccc(F)cc1)[C@H]1CCc2[nH]c(=NCc3ccc(C(=O)OC)cc3)sc2C1 1857649750 OKPAZPUZFIMXGN-NRFANRHFSA-N 496.608 4.904 0 1 JJAF CC(=O)N1CCc2c(cccc2-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)C1 1857766756 UMPXDJBUIUUDQY-JOCHJYFZSA-N 457.526 4.788 0 1 JJAF CC[C@H](C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@@H](C)C2 2356396670 RMXHLDWUDHWRRF-GVRJUGSUSA-N 486.561 4.921 0 1 JJAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1c[nH]c2ccccc12 2499028 YKPBFYPMKFGZTC-KAYWLYCHSA-N 482.559 4.566 0 1 JJAF CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(CC1CC1)[C@@H]2C5 3823626 OMUSJJBIQWMCAN-FQYQUSJJSA-N 456.586 4.791 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4205984 XTBFVMRAFGPVGO-IRLDBZIGSA-N 464.368 4.826 0 1 JJAF C[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N2CCc2ccc(Cl)cc2)C1 9615302 JFSJEFFHQLQDTL-FHAGJXEFSA-N 468.041 4.564 0 1 JJAF O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1 13470544 DPOIZQRENSINPW-QHHAFSJGSA-N 493.503 4.964 0 1 JJAF CCOP(=O)(Cc1ccc(NC(=O)[C@@H]2SCC(=O)c3cc4c(cc32)OCO4)cc1)OCC 13556730 MGNQMPQFSKJIEE-OAQYLSRUSA-N 477.475 4.791 0 1 JJAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCCCC3)CC(=O)N12 15956123 SRRXERCAKRYCDB-YWEHKCAJSA-N 471.601 4.974 0 1 JJAF biogenic O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCC(c2ccccc2)CC1 26281520 YOOUNLNKTHKXOV-UHFFFAOYSA-N 453.586 4.752 0 1 JJAF Cc1cc2c(cc1/C=C/c1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2 28090266 NNAQTUFNGOEBBT-ONEGZZNKSA-N 483.365 4.815 0 1 JJAF Cc1ccc(CNC(=O)CCC(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 45339613 BKVRIWJITMTRPZ-GDLZYMKVSA-N 490.047 4.979 0 1 JJAF Clc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1 49071459 JLJJZRMTFDPJJG-UHFFFAOYSA-N 499.022 4.617 0 1 JJAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccc(C(F)(F)F)cc1)CC2 58563022 RJCOLWKHVTYCRE-JCYRPKCISA-N 490.541 4.971 0 1 JJAF CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 73198464 GAIFLIMMWOGFDB-UHFFFAOYSA-N 467.422 4.791 0 1 JJAF CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82195468 VDVPUNBGYQHOOU-INIZCTEOSA-N 467.657 4.676 0 1 JJAF CC(=O)N(C(C)=O)C(=S)Sc1nc(Nc2cccc(C)c2)nc(Nc2cccc(C)c2)n1 103292538 QRRBGLAFHSUXQL-UHFFFAOYSA-N 466.592 4.748 0 1 JJAF CC(=O)N1[C@@H]2CC[C@@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113223762 OAEBYVAQJZDOEE-ZJSXRUAMSA-N 453.542 4.516 0 1 JJAF O=C(O)C[C@@H]1CCN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)C1 114710758 HSXPNGSPJHVJRG-IQFVJIFQSA-N 492.664 4.978 0 1 JJAF O=C(c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2csc(C(F)(F)F)n2)C1 142943895 UMVKCAIIJZHOQD-UHFFFAOYSA-N 461.494 4.805 0 1 JJAF C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1 201335483 WGGSXHRZQATNAN-ZDUSSCGKSA-N 498.465 4.920 0 1 JJAF COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2)CC1 207237807 QOQHJSPJOVWDLB-UHFFFAOYSA-N 457.618 4.971 0 1 JJAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C=C[C@@]2(CO)[C@@H](O)[C@H]1O 238773114 SNYFCBKVRFHMBC-DPGMZIEVSA-N 472.710 4.859 0 1 JJAF CO[C@H]1CCC[C@@H](c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 261094107 FAHLQVYGQCRFPT-UHVFKWDWSA-N 473.017 4.657 0 1 JJAF CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1 299819827 CLANWEBWPUWEFS-UHFFFAOYSA-N 471.644 4.647 0 1 JJAF CN(C(=O)Cc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13 473112988 GYXSZUVJANJKNF-CHICSTKUSA-N 468.641 4.706 0 1 JJAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 586925793 JXLAMSLMBVOAMN-UHFFFAOYSA-N 475.286 4.563 0 1 JJAF CCCCOc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1Br 587006886 URFJRLSYIKUKRR-UHFFFAOYSA-N 465.149 4.977 0 1 JJAF Cc1c(-c2nc3c(Br)cnc(Br)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587074270 RKBITAULZXXVRZ-UHFFFAOYSA-N 482.567 4.752 0 1 JJAF CC(C)(C)OC(=O)N(Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C[C@H]1CCCO1 587196951 DJMXULXMCLNOII-LLVKDONJSA-N 450.408 4.528 0 1 JJAF C[C@@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329833 MDXRULWELNEURF-OFNKIYASSA-N 462.445 4.802 0 1 JJAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340232 VKCUJZQSQAJLKF-FUFSCUOVSA-N 495.462 4.659 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCCO4)(c1c(F)cccc1Cl)[C@@H](C2)C3=O 587424394 NTRYZFBAINHORB-LMKMVOKYSA-N 452.865 4.950 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(c4ccc(F)cc4)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2[nH]1 587426530 DCODLZFHXYONRY-DWXRJYCRSA-N 473.460 4.580 0 1 JJAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)cc1 587534447 DSYMCRIFOJUXQF-NAKRPHOHSA-N 472.493 4.549 0 1 JJAF CN(C)/C=C\[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558320 WJXAJEPWKWLQAV-KRZALYFUSA-N 453.441 4.926 0 1 JJAF CC(=O)N1CCC([C@@]2(c3ccc(F)cc3F)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587571214 ZVQCIOCEKQRLSE-SQHAQQRYSA-N 479.479 4.786 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587740243 IZUVXXQUXAUUQY-CMJOXMDJSA-N 463.391 4.633 0 1 JJAF COC(=O)c1cc(-c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)cnc1N 587747070 OZRRJOGWBGGNIT-QKVFXAPYSA-N 470.342 4.643 0 1 JJAF COP(=O)(C[C@@]1(COc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21)OC 587849094 JNECSSCPRAAEEX-VBKZILBWSA-N 472.291 4.883 0 1 JJAF COc1ccc(C2=NO[C@H](c3cccc(Cl)c3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653721917 IRBAUKBWKLBHMA-NFBKMPQASA-N 451.862 4.727 0 1 JJAF CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 653786545 RKGWJOSSRVJORN-AREMUKBSSA-N 485.713 5.000 0 1 JJAF CC(C)CCN1C(=O)[C@@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c2cc(Cl)ccc21 962641700 OSUQDKBFLLTZLV-RRPNLBNLSA-N 477.992 4.623 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2cccc(CN3CCCC3)c2)(C2CCC2)N1 962981711 VVBYJYBOUWPLNV-BWKNWUBXSA-N 460.952 4.857 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccc2)(c2ncc[nH]2)N1C(=O)c1ccc(Cl)cc1 963021851 RPIOJUOKAPLTNK-QDPGVEIFSA-N 496.954 4.988 0 1 JJAF CCOC(=O)CCCC[C@@]1(c2cc(OC)cc(OC)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963586332 VFZNMRKYLZODEW-CLYVBNDRSA-N 471.594 4.622 0 1 JJAF CN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C 1772588719 KOZQVDNHYNYMCA-UHFFFAOYSA-N 461.028 4.800 0 1 JJAF COc1ccc(-c2nn(-c3ccccc3F)c3c2[C@@H](c2ccc(F)cc2)CS(=O)(=O)O3)cc1 1857605779 RJLJMZJSPUKJAI-LJQANCHMSA-N 468.481 4.680 0 1 JJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356317751 PTYHGPRKRJVNOI-NXDPMFTESA-N 469.695 4.735 0 1 JJAF COc1ccc([C@@H](NC(=O)C2CCN(CCOc3ccc(F)cc3)CC2)c2cccs2)cc1 61905476 OOAKZANCRZARRB-RUZDIDTESA-N 468.594 4.892 0 3 JJAF CCc1nc2c(OCc3ccccc3C(=O)OC)cccn2c1N(C)C(=O)c1cccc(OC)c1 61928139 KOQVSDONKGGFNT-UHFFFAOYSA-N 473.529 4.548 0 3 JJAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@@H]1c1ccc(Cl)c(Cl)c1 72136028 LHWWSJPRLFRVHJ-GOSISDBHSA-N 460.766 4.882 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 771436 VHCKRWRNUWKWHL-UNMCSNQZSA-N 474.435 4.985 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4078893 XCKXZYMRMFHYJE-ILBGXUMGSA-N 481.955 4.962 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCN1CCCC1 4152190 GOKHVKNKMMIDQG-IXCJQBJRSA-N 471.601 4.932 0 1 JJAF COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(OC(C)C)cc1)C2 8598126 UUWACGBWVACRGD-UHFFFAOYSA-N 475.545 4.613 0 1 JJAF COc1cc2nncc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC 13528866 PUMFWKTWUXCNSE-UHFFFAOYSA-N 485.544 4.793 0 1 JJAF CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 13529092 XCFPLLCIHJYTAQ-XCZPVHLTSA-N 478.608 4.708 0 1 JJAF Cn1cnnc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C 13587816 VXSSQHPMYCZWRC-SANMLTNESA-N 490.394 4.891 0 1 JJAF C[C@H]1CCC[C@H](N2Cc3c(n(CC(=O)c4ccccc4)c4cc(-c5ccccc5)nn4c3=O)C2=O)[C@@H]1C 13822001 QBVMXZNEVHDIEZ-DFIYOIEZSA-N 494.595 4.826 0 1 JJAF Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 19836430 PKKSXBJQGKHNMO-WMZOPIPTSA-N 462.015 4.818 0 1 JJAF C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C 26834608 YNKJSQIXVXWFBK-IHOLEARYSA-N 488.709 4.811 0 1 JJAF Cc1cccc(C(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1 40566946 MXHFOURFFDVPRM-UHFFFAOYSA-N 497.668 4.695 0 1 JJAF Cc1ccc(Sc2ccc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)c(F)c2)cc1 49068200 XLSUBSWAZGYKFU-XMMPIXPASA-N 491.521 4.684 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2cc(C(C)(C)C)nc3cc(-c4ccc(F)cc4)nn23)CC1 72186573 MNZMDVFUYKHZHZ-UHFFFAOYSA-N 453.562 4.890 0 1 JJAF COc1ccc(CCNc2nc(NCCCOC(C)C)nc3cc(OC)c(OC)cc23)cc1 82131569 HWYGVWXPLJIUSF-UHFFFAOYSA-N 454.571 4.537 0 1 JJAF O=C(CC(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 84619548 ZCOVZNHFNPQYKG-UHFFFAOYSA-N 481.870 4.862 0 1 JJAF Nc1cc(Br)c(-c2nnc(CCC(=O)c3nc4ccccc4[nH]3)o2)c(Br)c1 95577362 LVJHIEZABVWAKP-UHFFFAOYSA-N 491.143 4.536 0 1 JJAF O=C1N(Cc2ccc(Cl)cc2Cl)c2cccn2S(=O)(=O)N1Cc1cccc(F)c1 96938775 WTGDPXCJGAYQTI-UHFFFAOYSA-N 454.310 4.669 0 1 JJAF O=[S@](Cc1nc(OCC(F)(F)F)c2c3c(sc2n1)CCCC3)c1nc2ccccc2[nH]1 98085724 BTBFGCOWWLPTQG-HKBQPEDESA-N 466.510 4.695 0 1 JJAF OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 103231577 CZHXKNIJJPRSMX-UHFFFAOYSA-N 454.496 4.793 0 1 JJAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CC(C)C)cc1 105223447 VZAXRHRFFPNPIX-TYKWCNGQSA-N 489.620 4.660 0 1 JJAF CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1 136231729 BTIWHXHFOSRWAP-GGAORHGYSA-N 478.545 4.603 0 1 JJAF O=C1CCCCC/C=C\CCOC(=O)c2c(O)c(Br)c(O)c(Br)c2C1 169690478 KJRGHBUWFJKOAC-HYXAFXHYSA-N 476.161 4.802 0 1 JJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCC(F)(F)F)c2)c1 169707309 DQINVAKWDSMOCA-SFHVURJKSA-N 486.494 4.508 0 1 JJAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](NC(=O)/C=C/c2ccco2)C(=O)O)cc1 206852388 YHBKSRJCMFFFMB-AKNQKSQZSA-N 486.524 4.690 0 1 JJAF CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1 218670410 JSFCONAGIRFNEB-INIZCTEOSA-N 497.456 4.859 0 1 JJAF Cc1c2c(n3c1CCN(Cc1ccco1)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O 221484166 WLYVWBDERITHJM-UHFFFAOYSA-N 451.954 4.849 0 1 JJAF in-vitro CC1=C[C@H]2c3c(ccc4ccc(=O)oc34)O[C@H]([C@H](O)c3c(O)ccc4ccc(=O)oc34)[C@@]2(C)CC1 238745847 XGNSVHRNEPBIRB-AHBJFJDNSA-N 472.493 4.930 0 1 JJAF COc1ccccc1N1CCN([C@H]2C[C@@H]3C[C@@H](NC(=O)c4ccc5ccccc5c4)C[C@@H]3C2)CC1 253687281 IQWDNJHMRMQNHR-KNJLRNSFSA-N 469.629 4.958 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 299877251 GYJIJCRKBVHYAA-CROLTIORSA-N 463.621 4.806 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586939037 YYLRHPABEJDJNQ-MRXNPFEDSA-N 473.542 4.851 0 1 JJAF Clc1ccc(-c2nnc(SCc3nc4nc(Cl)c[nH]c-4n3)n2Cc2ccco2)cc1 586965635 NHSVAFWZDSFLNG-UHFFFAOYSA-N 458.334 4.803 0 1 JJAF COC(=O)[C@@H]1c2nc3ccc(O)c4c3c(c2[C@H]2CC3(C[C@@H]21)OCC(C)(C)CO3)-c1ccccc1C4=O 586990986 JQEUBJOGCKJWCU-HOIFWPIMSA-N 485.536 4.685 0 1 JJAF O=C(O)CCc1c(-c2ccc3c(c2)OCCO3)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991508 OKWVGKISYDLFMV-UHFFFAOYSA-N 453.450 4.607 0 1 JJAF COc1ccc(C(=O)Oc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1OC 587399897 NKFAJKLUAXXRHF-QFIPXVFZSA-N 463.486 4.529 0 1 JJAF C[C@H](Oc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)O 587540872 RLLZAKXIAJCTNH-UJOSWYDYSA-N 485.286 4.710 0 1 JJAF C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584571 YRIARZPPLGXDAV-DKXYIXTASA-N 459.498 4.771 0 1 JJAF O=C(O)c1cccc2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606237 DCXGDWFCLJKYOQ-QDPGVEIFSA-N 464.429 4.540 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587683270 OHBJMGJGBOZNLE-XYZCENFISA-N 453.153 4.930 0 1 JJAF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccc(Cl)cc1 587697073 LKESREXMSVLMLE-FIKIJFGZSA-N 478.749 4.836 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)c(I)c2)N1 587738346 NIJVCIMJOKUJGF-XLFHBGCDSA-N 476.127 4.696 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)Nc2cccnc2)(c2ccccc2)N1 587742647 LHKVLAMTOQLUFO-IQMFZBJNSA-N 454.343 4.790 0 1 JJAF Cc1ccc2c(c1N)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O 587747004 OLRKQAFYZNCSMD-YEBMWUKDSA-N 451.339 4.849 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2nccc3ccccc23)(c2nccn2C)N1 587751810 AWAHYHIXYNWPDT-PSLXWICFSA-N 451.343 4.696 0 1 JJAF CCOC(=O)CCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587790792 GOLSRNKMXXUJKH-JLCFBVMHSA-N 450.348 4.718 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587806015 UKCCDDQQHOOQFM-QKFKETGDSA-N 458.375 4.716 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(CC(=O)O)ccc1COc1ccccc12 587833751 IAEDLQUDFCEKRM-SXBQZSJRSA-N 482.349 4.934 0 1 JJAF CCOC(=O)C(=O)C[C@]1(C23CC4CC(CC(C4)C2)C3)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962632706 SBUFEGHUTXNCFN-DUBOFCJUSA-N 469.622 4.514 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H]([C@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1 962713398 USOUBBYBEDGSPK-LWQRNYPMSA-N 450.407 4.910 0 1 JJAF COc1cccc([C@@]2(c3ccccc3Br)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)n1 962717749 VNYVGBYKFSOPMW-XMSQKQJNSA-N 491.307 4.790 0 1 JJAF COc1ncc(-c2ccccc2[C@@H]2CCCN(C(=O)c3ccc(OCC(F)(F)F)nc3)C2)cn1 1772651582 SWARZSAJMJRIRJ-QGZVFWFLSA-N 472.467 4.508 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 1857545035 XCOHYLYMIBRPLJ-DXIQSLLYSA-N 460.854 4.649 0 1 JJAF NCc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2c(c1)OCCO2 1857597776 VZSUJSSYGVPGHQ-UHFFFAOYSA-N 454.530 4.544 0 1 JJAF CN(C)CCCCC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)[C@@H]3C=CC=C[C@@H]3C2=O)cc1 1857651396 VKBWYLIYECVUJI-RPBOFIJWSA-N 474.580 4.601 0 1 JJAF C[C@]1(C2CCCCC2)O[C@@]2([C@@H]3CCC[C@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356298690 UQZFOOOPVCMJNK-CRAXCAGGSA-N 455.687 4.831 0 1 JJAF O=C1[C@H]2C[C@@H](CN2Cc2ccccn2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356580328 SKXUAHMMCMKLNB-RBBKRZOGSA-N 469.463 4.549 0 1 JJAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccc3ccccc23)C(=O)N1CCC1=CCCCC1 61920938 XWMOPWDBFURBAV-VWLOTQADSA-N 487.644 4.947 0 3 JJAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@H]21 254071330 TYVJHYLGTWFVSW-LEOXJPRUSA-N 480.490 4.780 0 3 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4054788 PBBAUWCMUIZZKA-PZJWPPBQSA-N 496.808 4.791 0 1 JJAF COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)cc1 4757125 LFUFFMQQMFBFQU-NVQXNPDNSA-N 476.504 4.729 0 1 JJAF COc1ccc(-n2c(CCNC(=O)c3ccc(-c4cccc(F)c4)cc3)nnc2SC)cc1 11913330 DHOFXOLMWJKPNE-UHFFFAOYSA-N 462.550 4.776 0 1 JJAF COc1cccc2c1-c1ccc(NS(C)(=O)=O)c(Br)c1[C@H](c1ccccc1)O2 26186935 AWPVKERKWQLOEG-NRFANRHFSA-N 460.349 4.978 0 1 JJAF Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N23)c1 26771996 CPCDSVCYIOXGFB-GJZUVCINSA-N 465.509 4.730 0 1 JJAF biogenic O=C(NC(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21 28118348 XRANFMZQMGBCBL-RUZDIDTESA-N 475.552 4.506 0 1 JJAF COc1ccc([C@@H](O)CN[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 28132000 HKMINAQPDPJDOG-MFMCTBQISA-N 464.565 4.876 0 1 JJAF CCCCO[C@@H]1Oc2ccc([C@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O 28562971 SAAVAMVWOQJINW-WIOPSUGQSA-N 483.952 4.633 0 1 JJAF Cc1cc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc(C)c1O 29546284 KAXLVZSDNLQDLI-NRFANRHFSA-N 464.543 4.682 0 1 JJAF CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C(C)(C)C)c2)n1 36143760 SFFVCROQJKHAQX-NRFANRHFSA-N 472.678 4.672 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199587 JCCMILWSNFDAND-AGJAMOJTSA-N 478.633 4.805 0 1 JJAF O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1 95584401 PEITWXZUQVUAQP-UHFFFAOYSA-N 462.318 4.767 0 1 JJAF O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 96931959 NWWXPWZXHAMJHV-QHCPKHFHSA-N 480.490 4.881 0 1 JJAF CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1 100657524 PDJARQSWGDDFHH-RQNOJGIXSA-N 489.627 4.687 0 1 JJAF CC[C@H](C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1)C(=O)O 145507923 JPXNKJSYJBEICY-ZKYUUJBMSA-N 467.547 4.626 0 1 JJAF CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1 149295597 GSHAVWDELPHUJH-UHFFFAOYSA-N 465.985 4.917 0 1 JJAF CCc1nn(Cc2ccc(C(=O)N[C@@H]3CC[C@H]4CCCC[C@@H]4C3)cc2)c(CC)c1CC(=O)O 168941766 BJCCZURFAHJJJW-CEMLEFRQSA-N 451.611 4.772 0 1 JJAF CC(C)(C)[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 169352543 ZDWOWDGPQWPTJO-VQWWACLZSA-N 499.667 4.754 0 1 JJAF O=C1C2(Cl)[C@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@@]3(Cl)C1(Cl)[C@@]5(Cl)[C@]24Cl 169369930 LHHGDZSESBACKH-AROJNBQRSA-N 490.639 4.618 0 1 JJAF Cc1cc(OCc2ccccc2)ccc1C(=O)[C@H]1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 169700588 YEWCSAJABWMCBZ-SVBPBHIXSA-N 491.547 4.516 0 1 JJAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CC2)ccn1 299866863 PPJNVHSJLHVKBI-LUAWRHEFSA-N 452.511 4.810 0 1 JJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299885026 UVLIZRVUMWCVPR-ZSQFBXSQSA-N 452.595 4.819 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 299885758 VYWLUCHTNTXQGK-CMSZEEODSA-N 478.633 4.939 0 1 JJAF CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1nccnc12 473085464 WRRXVWHNKSBLTK-OWOAZTCBSA-N 461.610 4.610 0 1 JJAF C[S@@](=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](N)CC1 473215420 LMMMURGEOQJINQ-NYCQYLMKSA-N 464.418 4.755 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](O)[C@@H](C)c3ccc(C)cc3)[nH]c2c1 586894251 ZDNMJJWHJYMHOD-HJPURHCSSA-N 451.548 4.518 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(Br)c(Br)cc2[nH]1)C(C)C 586933125 MWXSVUSARVUQNL-CQSZACIVSA-N 467.227 4.505 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(OC(C)C)cc2[nH]1 586956538 NJNKPRWFFROZNI-UHFFFAOYSA-N 463.559 4.777 0 1 JJAF O=S(=O)(O)c1ccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2c1 586998004 GOWMGAOAPZBEND-UHFFFAOYSA-N 459.321 4.818 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cn4nc(C(F)(F)F)cc4C4CC4)[nH]c3c2)cc1 587119715 VAYVAMFRJINIRQ-UHFFFAOYSA-N 491.495 4.513 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(Br)ccnc2[nH]1 587141781 WTHPLAZTUKXGFP-AWEZNQCLSA-N 475.771 4.579 0 1 JJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587190904 JPCSJNZWQNOYGO-IBGZPJMESA-N 460.538 4.579 0 1 JJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587204420 YEUNMTFPSBFRQT-CQSZACIVSA-N 457.792 4.557 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)c(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352854 YMDRBPAMNDNCPG-LBNVMWSVSA-N 476.500 4.925 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375422 SBHNTVNAAZIXMO-CPJSRVTESA-N 467.518 4.942 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc(I)cc1)[C@@H](C2)C3=O 587428667 PUNARUNLKSYSGB-KKSFZXQISA-N 457.267 4.579 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575194 DDANILQKIQTWEI-YWEHKCAJSA-N 470.525 4.609 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)c1cccnc1 587586286 JZLNGABWYAPPIC-JYFHCDHNSA-N 469.449 4.718 0 1 JJAF Cc1nn([C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1Br 587654631 WPAYKXXUHMVRKU-LBPRGKRZSA-N 473.277 4.511 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3csnn3)c(=O)c3ccccc23)c(O)c1 587667308 ZRYBQDWJJLKVQD-UHFFFAOYSA-N 477.590 4.716 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(I)ccc2N)N1 587740975 ZSJSEPZBTSFEPC-XLFHBGCDSA-N 475.143 4.573 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758556 QTAXTGVIERUWDA-IZHWHUGBSA-N 472.402 4.726 0 1 JJAF Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCOCC3)cc2)cc1 653686883 ATVKFRNCKWQLDC-UHFFFAOYSA-N 471.601 4.575 0 1 JJAF Cc1ccc(-c2cn([C@@H](CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 653888050 OWDVHUVWZWDGRU-MHZLTWQESA-N 497.668 4.821 0 1 JJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3cc(Cl)ccc3Cl)([C@@H]3CCOC3)N12 962671025 RQOWPDKQYUMGIO-JHTITAFHSA-N 471.384 4.920 0 1 JJAF CCOC(=O)[C@]1(c2c(F)cccc2Br)c2cccc(F)c2CCN1[C@@H]1CCSC1 962706886 MNKFIBOTVPNBAF-JLCFBVMHSA-N 482.390 4.898 0 1 JJAF CC(C)c1nn(C)c2c1[C@](c1ccc3c(c1)CCC3)(c1ccccc1C(=O)NCc1ccco1)NCC2 962923388 YWYRCVFHMNJPMI-HKBQPEDESA-N 494.639 4.993 0 1 JJAF COc1ccc(-c2onc3ccc([C@]4(C)N[C@@H](C(=O)O)Cc5c4cnc4ccccc54)cc23)cc1 963234648 VCKAUHFLFZOKQH-NAKRPHOHSA-N 465.509 4.914 0 1 JJAF COc1ccc([C@]2(C[C@H]3CCC[C@@H](C(=O)O)C3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963635724 OACHOJVOLXKVDL-WCTNZNFZSA-N 453.579 4.771 0 1 JJAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC)nc2N1C1CCCC1 1857556437 WCMQEPUDHFATFM-JOCHJYFZSA-N 478.641 4.542 0 1 JJAF Cc1nc2ccc(C3CCN(CC(=O)N(C)C)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857562501 VQAXNUQDAVUXOG-QGZVFWFLSA-N 499.581 4.820 0 1 JJAF COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC(C)C 1857572646 YZGYTZFPJVGJER-VWLOTQADSA-N 465.985 4.520 0 1 JJAF COc1ccc(NC(=O)c2cccc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)c2)cc1 1857597883 MOIPXJQDGXWBMJ-UHFFFAOYSA-N 461.470 4.747 0 1 JJAF COc1cc(C)c(-c2cccc(COc3ccc4c(c3)S(=O)(=O)C[C@H]4CC(=O)O)c2)c(C)c1 1857764092 OMWYZDOYSRBKAS-HXUWFJFHSA-N 466.555 4.904 0 1 JJAF Cn1c2c(c(=O)c3ccccc31)[C@@H]1[C@@H]([C@H]3CC[C@@]1(C)Oc1c3c(=O)n(C)c3ccccc13)C(C)(C)O2 2356495627 YBFKSHCNHPNJAP-STUAPGLFSA-N 482.580 4.990 0 1 JJAF C[C@]12CC[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)[C@](C)(CO)[C@H]1CC[C@@H]1OC(=O)C[C@H]12 2356833793 KKCVVDIZEVJPGV-QZFITCGQSA-N 455.473 4.763 0 1 JJAF O=C(NCc1ccc(Cl)c(Cl)c1)c1cc([C@H]2CCCCN2C(=O)c2ccccn2)on1 61928961 UVDDDMQYIIEANJ-LJQANCHMSA-N 459.333 4.674 0 3 JJAF COCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(Br)ccc1F 2480399 DALQOVYIKFQZJU-UHFFFAOYSA-N 463.303 4.685 0 1 JJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2C)cc1 3947702 LYOSBZRAIUENPE-HSZRJFAPSA-N 462.638 4.992 0 1 JJAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4081227 JGBFXRBWZQXUBS-SONWIMMPSA-N 464.949 4.680 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204883 ZKLMAWPMJOZAFZ-RSEQLOHWSA-N 482.939 4.819 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4211158 DXVXRMUJGNHDOG-RSEQLOHWSA-N 464.949 4.680 0 1 JJAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1c(-c2ccccc2)cc2cc(Cl)ccc21)C(=O)O 13781093 OXVMIEMWSAKKMG-NLFFAJNJSA-N 473.953 4.564 0 1 JJAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3cccc(F)c3)CC(=O)N12 15954679 XFDNDGVHGSLLPK-IRPSRAIASA-N 497.570 4.633 0 1 JJAF biogenic Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 19836427 PKKSXBJQGKHNMO-SJLPKXTDSA-N 462.015 4.818 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 26146053 LJNWPYWHBAYDNO-WHSBFGAESA-N 494.613 4.765 0 1 JJAF COC(=O)Cc1ccc(COc2ccc3cc([C@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28335716 GMYMOUHNOWZKMI-MMTVBGGISA-N 457.574 4.870 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(-c2n[nH]c(Cc3ccc(Cl)c(Cl)c3)n2)cc1 34883905 WCWIHBIHBRKJNH-UHFFFAOYSA-N 466.375 4.627 0 1 JJAF Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C 40380336 AZJGHQDKTZLTOT-HHHXNRCGSA-N 454.961 4.843 0 1 JJAF Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 64286929 YWNVLBJQQMIOLQ-UHFFFAOYSA-O 469.348 4.970 0 1 JJAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)Cc2ccccc2)nn1 70463218 YQODZBPOTODLDP-UUOWRZLLSA-N 478.490 4.631 0 1 JJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccccc2O)C1 73138820 NQHXUGVGTKIBRD-DEOSSOPVSA-N 458.602 4.876 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OC[C@@H]4CCCN4C)C3)co2)cc1 82069590 KVHRDWPMCCHSIH-GOTSBHOMSA-N 497.636 4.790 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccccc2)n1 82133351 UYPCTQQGTAAXMX-UHFFFAOYSA-N 486.547 4.885 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1 95599133 HUHKKUKPYJACGP-YTCPBCGMSA-N 490.669 4.584 0 1 JJAF O=C(c1ccccc1)c1[nH]c2nc[nH]c(=O)c2c1-c1cc(Br)cc(Br)c1 96921741 OODNNTBNLNEDJZ-UHFFFAOYSA-N 473.124 4.674 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc2c1OCC2 114099672 TYDAFIIHYGCPNJ-LJQANCHMSA-N 487.040 4.847 0 1 JJAF CCC(=O)N(c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1ccncn1 142634610 VOLNJJWXIJIGTL-LJQANCHMSA-N 466.545 4.808 0 1 JJAF CCc1nn(Cc2ccc(C(=O)N[C@@H]3CC[C@@H]4CCCC[C@@H]4C3)cc2)c(CC)c1CC(=O)O 168941584 BJCCZURFAHJJJW-KSEOMHKRSA-N 451.611 4.772 0 1 JJAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cn2)c1 169311640 PCZPNGQJXXAAKP-UHFFFAOYSA-N 469.872 4.831 0 1 JJAF CC1(O)CC(O)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(C(=O)O)cc3-4)cc2)C1 169703918 GJNXOKXGJJITSP-UHFFFAOYSA-N 468.509 4.665 0 1 JJAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1C(F)(F)F 200519071 PTPBSADSFRUMGB-UHFFFAOYSA-N 480.462 4.723 0 1 JJAF O=S(=O)(Nc1ccon1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl 220167626 NCXDTLQDEJVDKO-UHFFFAOYSA-N 459.833 4.678 0 1 JJAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCNS(C)(=O)=O 220747978 DINKGEARRXMYEP-UHFFFAOYSA-N 479.524 4.674 0 1 JJAF Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCCN1CCOCC1 220838725 XXAZHTGYDXGYIS-UHFFFAOYSA-N 487.588 4.636 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1)C(C)C 586933851 YVUTVXYJPSDYLW-NRFANRHFSA-N 483.594 4.705 0 1 JJAF COc1cc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2cc1Cl 586956231 ALOJOJGYFIRXBI-UHFFFAOYSA-N 469.950 4.652 0 1 JJAF COc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2n1 586965820 RPTLMIHCTGVLDN-UHFFFAOYSA-N 452.927 4.812 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 587041534 XEKPWVDHHOGTEZ-HSZRJFAPSA-N 459.575 4.681 0 1 JJAF FC(F)(F)CSc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)ccn1 587092158 SFYFPMQHUZVRTD-UHFFFAOYSA-N 470.645 4.932 0 1 JJAF 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465.481 4.764 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2N2CCN(C)CC2)N1 587696965 VILLYCXAIBUTFG-YEJXKQKISA-N 452.799 4.617 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc(I)c2)N1 587737705 GPBMHVMXFRHUTK-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)N1 587828563 TYWLZOMYQMYNGI-RKNYENMMSA-N 484.321 4.811 0 1 JJAF C[C@@H](Oc1ccc([C@@H]2c3ccsc3CCN2Cc2cccnc2)cc1Br)C(=O)O 963013311 QSMBOCIGOWOWCP-SPLOXXLWSA-N 473.392 4.905 0 1 JJAF COc1cccc(CC[C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1 963063179 CPPBMBUMOAIUMZ-HJOGWXRNSA-N 494.588 4.848 0 1 JJAF CC(C)(C)[C@@]1(CO)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963584862 TTWCFNSKVGUYTI-RUZDIDTESA-N 485.506 4.592 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)c3ccc4c(c3)CNCC4)nc(Cl)nc21 963917458 WCKCXLGNWNDFBH-MHZLTWQESA-N 489.023 4.738 0 1 JJAF S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 1772570614 XDCBUVVNKLMPCU-UHFFFAOYSA-N 479.389 4.730 0 1 JJAF Cc1n(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc2[n+]1Cc1ccc(Br)cc1 1772579563 DCWDBHMDFBXXPO-UHFFFAOYSA-N 476.394 4.966 0 1 JJAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2Cl)C4)c1 1772618584 NGQRQSJSKNWPPE-SFHVURJKSA-N 466.006 4.815 0 1 JJAF Cn1ncc2c(Oc3ccc4c(c3)[nH]c(=Nc3ccc(Cl)c(C(F)(F)F)c3)n4C)ncnc21 1857759164 OTKAXLUCBDOQOT-UHFFFAOYSA-N 473.846 4.880 0 1 JJAF O=C(COc1ccc(-c2cc(=O)c3ccccc3o2)cc1)NC1CCN(Cc2ccccc2)CC1 1857766973 JZHDGDNVMVDHGL-UHFFFAOYSA-N 468.553 4.620 0 1 JJAF COc1cc(-c2cnc3c(N4C[C@H](C)O[C@H](C)C4)snc3c2)ccc1C(=O)NCc1ccccc1 1911575963 VSUPMAXJCIVLAK-HDICACEKSA-N 488.613 4.911 0 1 JJAF CN1[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@H]([C@H](O)c3ccccc3)[C@H]1C[C@H]2OC(=O)c1ccccc1 2356525450 PIIYQZUBXQHXDG-HDMJVPBNSA-N 497.591 4.663 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(C(=O)O)[C@@H](O)CC[C@]43C)[C@@H]2[C@]1(C)O 2356726953 BQILHYQVNXEPJB-WMYMFFMYSA-N 488.665 4.879 0 1 JJAF NC(=O)N1CCC(CC(=O)N2CCC(=C3c4ccc(Cl)cc4SCc4cccnc43)CC2)CC1 26567715 VSRQOGRWFBCHEX-UHFFFAOYSA-N 497.064 4.946 0 1 JJAF CCOC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28237514 NTOOAJLSWCKDBD-XMMPIXPASA-N 469.516 4.665 0 1 JJAF Cc1cnc(-c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1 28703719 ZTSJUQOBFLZJMJ-HXUWFJFHSA-N 474.952 4.724 0 1 JJAF CC(C)C[C@@]1(CO)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28822545 QZUDTWGAMUFXHH-CDXJDZJCSA-N 455.498 4.832 0 1 JJAF C[C@H]1CCC[C@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)NO)c2)Oc2ccccc21 36140620 GBNBQTSYMGOUTA-ZYLNGJIFSA-N 464.610 4.891 0 1 JJAF C[C@@H]1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(Nc2ccccc2)n1 45302810 SFDDTLNLIWESMC-JOCHJYFZSA-N 472.637 4.869 0 1 JJAF Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4F)ccnc23)c1 49068278 BNFCWDYUUFZZDC-FPOVZHCZSA-N 478.531 4.521 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C 49792398 RZEKPECTALABSH-HRAATJIYSA-N 481.519 4.692 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144315 DBYMOOQUIYUYMH-FGYAAKKASA-N 496.652 4.770 0 1 JJAF COc1cc(-c2csc(NCc3ccc(C(=O)NCCCOC(C)C)cc3)n2)cc(OC)c1OC 82195786 DIEBXYBVMBCQHR-UHFFFAOYSA-N 499.633 4.993 0 1 JJAF COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4OC)c(F)c3)c2cc1OC 116607703 FRCCFKSQPXBZTN-UHFFFAOYSA-N 484.505 4.993 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@H]1C[C@@H]1c1ccccc1)CC2 144817948 WTLRLGKCICAPGI-NOZRDPDXSA-N 473.544 4.859 0 1 JJAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cn2)c1 169310071 NPVDTYGJPBCCKZ-UHFFFAOYSA-N 480.771 4.575 0 1 JJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OC3CCCC3)c2)c1 169707304 VKBUFHJMHYDSPC-NRFANRHFSA-N 472.589 4.888 0 1 JJAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3cc(C)nc(C(F)(F)F)n3)[C@@H]2C)c1 220736869 ZXXHKQAXSJEIEL-QFBILLFUSA-N 470.499 4.674 0 1 JJAF Cc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 225944860 RDGSMEFGUONJIR-GFCCVEGCSA-N 481.881 4.877 0 1 JJAF COC1=CC(=O)O[C@]2(/C=C\c3ccccc3)[C@@H](c3cc(OC)cc(=O)o3)[C@@H](c3ccccc3)[C@H]12 238783430 XRZOOBAREQKOOU-SCQOSXKUSA-N 456.494 4.685 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1 586931175 XMTHMNNXCFYATC-UHFFFAOYSA-N 492.317 4.922 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(F)(F)F)cc2[nH]1 586936331 LJSSKWGSKFNEIM-INIZCTEOSA-N 457.543 4.971 0 1 JJAF COc1cc(/C=C/c2nc3cc(I)cnc3[nH]2)ccc1Br 586977887 UZBOGOWPYQKYSA-HWKANZROSA-N 456.081 4.504 0 1 JJAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)s1 587024355 WXVPBIBDQAWURR-UHFFFAOYSA-N 467.395 5.390 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(Cl)c4[nH]2)cn3C2CC2)CC1 587173210 SYSFKTRFHCSJMQ-UHFFFAOYSA-N 465.960 4.814 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(CCNc3nc(Br)ccc32)[C@@H]1c1ccc(F)cc1 587324107 PCSBGMYNYYTKEP-DENIHFKCSA-N 455.283 4.759 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336747 ZODNXUAWLWJHKV-ISKFKSNPSA-N 455.869 4.787 0 1 JJAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587341313 WBFIWTKKWDVNFR-RZDMPUFOSA-N 470.500 4.926 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)[C@H](c1ccc(OC)c(OC)c1)O2 587452564 FADZSWRTSVBEHV-YMUMJAELSA-N 486.520 4.778 0 1 JJAF COC(=O)c1c(NC(=O)C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)sc2c1CCC2 587535738 NYMVWLWPCGFDMZ-VWLOTQADSA-N 453.560 4.655 0 1 JJAF O=C(O)CSC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605454 CQEOFBGEVMRQHG-NFBKMPQASA-N 456.903 4.721 0 1 JJAF O=C(O)c1ccc2c(c1)C1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(C(=O)O)ccc1-2 587612807 WNTYJHAJILWPCK-QHCPKHFHSA-N 480.428 4.674 0 1 JJAF O=C(O)c1ccoc1COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587617402 PDWCEYDXTQTOOJ-DHLKQENFSA-N 458.422 4.965 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCO[C@@H]3C(C)(C)C)c(=O)c3ccccc23)c(O)c1 587666113 AKORNBCGFOUXAK-URXFXBBRSA-N 463.578 4.707 0 1 JJAF Cc1cc2ncc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)n2cc1Br 587678529 DASNBVBAVVZTQE-MLCYQJTMSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587684658 ZKKZEJZCOCICBT-ZSEKCTLFSA-N 497.250 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc3c(c2)OCO3)(C(F)F)N1 587723721 XIDPRUOILWRBNE-SBKAZYGRSA-N 456.258 4.585 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)ccc2I)N1 587740526 XTJYWKKUEXFWIZ-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 587761051 NMSDJDGFUSUWGB-BZHBSQSBSA-N 457.343 4.557 0 1 JJAF COC(=O)[C@]1(CC(=O)c2ccc3ccccc3c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809985 SNTBBEDWIDNDLS-JBEBIEQOSA-N 470.338 4.917 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2ccc(F)c(Cl)c2)n1 587871440 XBXKFRPJRYJUSP-UHFFFAOYSA-N 458.852 4.802 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(Cl)cc3Cl)C2)n1C 653717844 LJXBPSXSJHVHOV-DNVCBOLYSA-N 493.464 4.778 0 1 JJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCCC[C@@H]3CCO)nc12 653746399 JESHQJYUKOEMIP-OAQYLSRUSA-N 471.609 4.892 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C=CN(C3CC3)C(=O)[C@@H]1Cc1c(F)cccc1Cl)N(C)[C@H](C)C2 962620404 GOWVEANHVFFQRV-KQKQTWRPSA-N 484.999 4.945 0 1 JJAF CCc1ccc([C@@]2(c3cccc(S(C)(=O)=O)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962776022 ZUQWHEITKJQRBC-NOZRDPDXSA-N 487.543 4.590 0 1 JJAF CSC1=N[C@@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1[C@]21NCCc2c(C(=O)O)cccc21 963126572 VYXRYOZPLNYRPF-CUBQBAPOSA-N 467.594 4.871 0 1 JJAF COc1ccc2c(c1OC)[C@](C)(c1ccc(-n3ccnc3C)cc1)N(C(=O)c1ccccc1N)CC2 963151609 XFELKDUNGLSDOT-LJAQVGFWSA-N 482.584 4.742 0 1 JJAF COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963467714 GKOPANXDRXVXAB-SQJMNOBHSA-N 458.514 4.554 0 1 JJAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCc3ccc(C)cc3)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963513116 YPADNGFHUKWRGE-ABYGYWHVSA-N 489.616 4.546 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OCc3cnc4ccccc4c3)c(O)cc2Br)C1=O 1857558352 UVWDPQVSDLDBKV-UWVJOHFNSA-N 471.332 4.948 0 1 JJAF Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2)c(NS(=O)(=O)c2cccc(Cl)c2)c1 1857745522 RVCOWCKBDQWFFQ-UHFFFAOYSA-N 471.387 4.903 0 1 JJAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2ccc(Cl)cc2)C[C@H]1O 2356288873 MDQLGHSTDKAVPE-MYDTUXCISA-N 491.941 4.506 0 1 JJAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)NCc1ccco1 2356315241 HKFRBSARUKTRHK-BDEKBAJZSA-N 480.630 4.525 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCc2ccccc2N)cc1 770259 VQLMVAPGLIHEKZ-UPVQGACJSA-N 466.944 4.536 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(OC)c(OCC)c2)cc1 4053411 KQBXWRDIJSXSRL-IAPPQJPRSA-N 488.584 4.943 0 1 JJAF COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCc1ccncc1 13860477 UANMLAPAUQRVHJ-QFIPXVFZSA-N 464.928 4.867 0 1 JJAF Cc1cc(S[C@H]2C(=O)C[C@@](CCc3cc[nH]n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 13863253 UZSLRBCLEVXZHS-DHLKQENFSA-N 458.624 4.512 0 1 JJAF C[C@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872798 UTEMLOIUZLVPPE-VVGSNODYSA-N 458.473 4.652 0 1 JJAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OCc1ccccc1 40872855 UPGRNLHTIRHMDB-UHFFFAOYSA-N 485.584 4.521 0 1 JJAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)O 40951072 AHPNQARALAWXAF-MRXNPFEDSA-N 455.252 4.500 0 1 JJAF FC(F)(F)c1ccc2[nH]c(-c3cccc(-c4cccc(CNCCN5CCNCC5)c4)c3)nc2c1 45167299 UPELXXSHPQDTMV-UHFFFAOYSA-N 479.550 4.911 0 1 JJAF COc1ccc2nccc(CCC3(O)CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1 45196221 NTTGAPIFMILJGG-UHFFFAOYSA-N 495.620 4.823 0 1 JJAF COc1cccc(CNC(=O)[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(C)C)c1OC 82082180 GZFICVGZBBYKDL-XMMPIXPASA-N 487.556 4.583 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82197535 CBMYCNRSMCOXMQ-DGNZKORWSA-N 452.570 4.588 0 1 JJAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 84689217 NPKOBKJPUACFER-JOCHJYFZSA-N 485.631 4.699 0 1 JJAF CC(C)/C(=C/C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 85541241 XWPXJBIIYMRGEH-LDFYHTDISA-N 462.671 4.641 0 1 JJAF biogenic,in-vitro COc1ccc(C(=O)OCCCCCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC 95583156 PDJKHSLHCUMATD-QFIPXVFZSA-N 470.610 4.947 0 1 JJAF CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO 95864784 XTQXNAKAMABTRA-JXNPFXPLSA-N 482.577 4.954 0 1 JJAF COc1ccc(/C=c2\c(=O)n(-c3nc4ccccc4s3)[nH]\c2=C/Sc2ccc(Cl)cc2)cc1 95926850 IVDGNZBDMVXNJN-MVQASTMRSA-N 492.025 4.796 0 1 JJAF O=P(O)(O)[C@@H](Cc1ccc2ccccc2c1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 96901022 PIBUIEXHVFJHNQ-FTJBHMTQSA-N 499.511 4.640 0 1 JJAF CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/[125I])[C@@H]2CCc3cc(O)ccc3[C@@H]12 102789645 OODBRCOEGXETBA-XOGBIUMCSA-N 452.349 4.553 0 1 JJAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc(Br)c1O 104082902 OKDTZQPGQIONCD-VBKZILBWSA-N 492.366 4.694 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN2CSC[C@H]2CO1 114820995 RFGYFZFUMBQSCW-HUUCEWRRSA-N 493.416 4.841 0 1 JJAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cc(C(=O)NC5CCCCC5)ccc4F)nn23)cc1 169306685 WVFKUBQAHPHROG-UHFFFAOYSA-N 492.576 4.668 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@H](Cn5cnc6ncccc65)C4)cc23)ccn1 200793702 YPCIQYPBSSOCTF-RXVVDRJESA-N 465.561 4.667 0 1 JJAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 261130665 LARFMQZWGLKYLH-JKIUYZKVSA-N 486.653 4.867 0 1 JJAF CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)OC)c4ccc(C)cc34)cc2)c1C 299836073 YKLPWYMECXBZAX-UHFFFAOYSA-N 472.545 4.852 0 1 JJAF CC(=O)CNC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1 473086083 ARFXECJNWZZFLK-UHFFFAOYSA-N 487.619 4.608 0 1 JJAF COc1ccc2c(C)c(CCc3nc4cc(Br)cc(C(=O)O)c4[nH]3)c(=O)oc2c1C 586917675 HSQXOLWFKIWGFU-UHFFFAOYSA-N 471.307 4.541 0 1 JJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 586940887 JEPZOPRORSOIAW-HJWRWDBZSA-N 464.385 4.511 0 1 JJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Br)c(F)cc2[nH]1 587000873 MIQUEPZLXIKIJK-ZDUSSCGKSA-N 452.125 4.951 0 1 JJAF O=S(=O)(c1ccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2c1)N1CCOCC1 587071809 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461.558 4.806 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cnc3[nH]ccnc1-3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682059 YNPGERIEULNAOD-JOCHJYFZSA-N 482.462 4.733 0 1 JJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1ccc(OC)nc1 962989472 QJXRCFXHYMTCEB-MHZLTWQESA-N 494.975 4.682 0 1 JJAF CCCCNc1nc(C)c([C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)s1 963149232 SUASBYGCBBLNPG-SZNDQCEHSA-N 466.629 4.630 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2n[nH]c3cc(C(F)(F)F)ccc23)N1 963193245 ZFIDDPMQMHSADN-MLGOLLRUSA-N 463.765 4.942 0 1 JJAF Cc1[nH]nc2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3C(N)=O)cc12 1772617338 KFVPABDXNXQFRD-SANMLTNESA-N 463.541 4.845 0 1 JJAF COc1c(-c2ccncc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 1857606540 OHQYMOYKHHFNOX-UHFFFAOYSA-N 452.463 4.549 0 1 JJAF COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccncc4)o3)C[C@@H]2C(C)C)cc1 2356304600 UBLYRLFKCZLFNA-WPFOTENUSA-N 460.578 4.967 0 1 JJAF Oc1ccc([C@@H]2Oc3cccc4c3[C@@H]2c2c(O)cc(O)cc2[C@@H](c2ccc(O)cc2)[C@H]4O)cc1 2356337754 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CCCC[C@H](NC(=O)O[C@@H]1CN(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 49052073 UVTULHSDBOGCQU-IEZKXTBUSA-N 493.648 4.629 0 1 JJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2Cl)c1 66101636 FXIZPLLEWPMMAD-UHFFFAOYSA-N 493.011 4.580 0 1 JJAF COc1ccc(CCN2C[C@H](CNC(=O)c3cccc(Cl)c3)[C@@H](c3ccco3)C2)cc1OC 71296916 AIQNUPQVDMPEKY-UNMCSNQZSA-N 468.981 4.638 0 1 JJAF CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](C)C4)n3)cc2)C1=O 72124683 CJKNWDMOYREEON-IBGZPJMESA-N 452.574 4.540 0 1 JJAF COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72177098 NITQLIXLGAITMS-UHFFFAOYSA-N 476.968 4.923 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)co1 82068981 DJJLOOIZRISLLW-XMMPIXPASA-N 457.574 4.998 0 1 JJAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3ccccc3Cl)c2cc1OC 82132001 RZCFLZWEJVKBCU-UHFFFAOYSA-N 490.995 4.634 0 1 JJAF CN(C(=O)[C@H]1CCCCN1C(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1 84670427 PLCZTSJEABLNFG-GOSISDBHSA-N 459.999 4.576 0 1 JJAF 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1 JJAF O=C(O)C[C@H]1NCCc2c1[nH]c1ccc(OCc3ccc(OC(F)(F)F)c(Cl)c3)cc21 114897113 DRVBYYXHAMUCCK-QGZVFWFLSA-N 454.832 4.960 0 1 JJAF CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119249190 HQJSCXYJQVACQR-UKZIAHLKSA-N 473.698 4.908 0 1 JJAF in-man O=c1c2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n2ccnc2n1-c1ccccc1Cl 143992957 WJDVIVAHSHCRQL-UHFFFAOYSA-N 471.952 4.816 0 1 JJAF Cc1ccc2[nH]c(-c3ccc(-n4nc5c(c4C)N(C)S(=O)(=O)c4ccccc4-5)cc3)nc2c1 169307034 HNEYIXBHCQDLFD-UHFFFAOYSA-N 455.543 4.838 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)OC)C[C@@H](O)[C@H]3O)[C@@H]2C)CC=C1C 169314384 PELIGLOADSCSLO-MTYLYCPDSA-N 488.665 4.520 0 1 JJAF O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 169352279 UBMWAMCPOIJFTL-UHFFFAOYSA-N 461.345 4.608 0 1 JJAF COCCOc1ncccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695534 RDANHEFVCJWVTR-ZEQRLZLVSA-N 492.597 4.724 0 1 JJAF COC1CCC2(CC1)Cc1ccc(Oc3cc(Cl)cc(Cl)c3)cc1[C@]21N=C(N)N(C)C1=O 169700486 OEHJJGOVWRTDDR-FSEIRDBJSA-N 474.388 4.899 0 1 JJAF COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1cccc(F)c1)C2 200350707 XQGYRYBAIZWDNZ-JWQCQUIFSA-N 498.503 4.771 0 1 JJAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)C(F)F)n1)c1nc(-c2ccc(Cl)cc2)no1 217347801 NOOITAIFTJACTE-GYSYKLTISA-N 464.860 4.580 0 1 JJAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(Cl)cccc2Cl)CC1 221008783 QOHANONTLYFKBS-UHFFFAOYSA-N 483.403 4.937 0 1 JJAF CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 473135935 WQOZFGXCUSUYOX-KTNFDRHGSA-N 493.669 4.802 0 1 JJAF CCCCS(=O)(=O)N[C@H](c1nc2cc(Br)c(Br)cc2[nH]1)C(C)C 586933123 MWXSVUSARVUQNL-AWEZNQCLSA-N 467.227 4.505 0 1 JJAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 586948395 OXRGOJQVVJFKCZ-UHFFFAOYSA-N 473.190 4.905 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(Br)cc2[nH]1 586977369 FXJFHHXWJIBHOU-NSHDSACASA-N 489.993 4.799 0 1 JJAF COc1cccc(/C=C\c2cc(-c3nc4c(O)nc(N)nc4[nH]3)c3cc(Br)ccc3n2)c1 587000359 AIAABZMTMJFRLN-ALCCZGGFSA-N 489.333 4.797 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3c(OC)c(Cl)cc(Cl)c3OC)[nH]c2c1 587044474 CUNSPPRMNGBEQL-UHFFFAOYSA-N 458.367 4.632 0 1 JJAF Cc1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 587170237 PNBJPYIGRYBGOX-IBGZPJMESA-N 474.355 4.841 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Br)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240069 QQUXCWQTUSPJRS-QSZISKGPSA-N 450.377 4.880 0 1 JJAF CCc1ccc2c(c1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)[C@@H](c1ccc(OC)c(OC)c1)O2 587456779 YBSAMHAKCJVAEX-LEFTWQHSSA-N 486.520 4.621 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547463 SXKMLBUNGPBTSS-GBXCKJPGSA-N 487.291 4.688 0 1 JJAF Cc1nccn1Cc1nc(-c2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2F)no1 587557369 MXXGDOFVVZJOCI-OZXSUGGESA-N 498.470 4.837 0 1 JJAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)cc3)[nH]c3cc(F)ccc23)n1 587634909 BSWCDJNEAOPZPR-UHFFFAOYSA-N 451.454 4.522 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN(C)C)c(Br)c2)N1 587681458 XHAUERZVZJREGL-FKIZINRSSA-N 486.223 4.915 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3[nH]cc(I)c3c2)N1 587734295 ROIWIKRFIDAQCE-ZKANADHPSA-N 486.126 4.693 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587761089 OHCILMALKPUHAS-PSLXWICFSA-N 459.359 4.804 0 1 JJAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]1)(C3)C2 587969295 KZVROULAIDRRDE-FTLACZOBSA-N 455.967 4.664 0 1 JJAF CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)=O)c1 653871733 URHQGZYMDHLTGD-UHFFFAOYSA-N 478.420 4.537 0 1 JJAF CCCCCCN1C(=O)[C@H](C(=O)Nc2ccc(C(=O)OCCC)cc2)C(=O)c2ccccc21 957698438 GQGRYLPYNQBVSV-QFIPXVFZSA-N 450.535 4.618 0 1 JJAF CC1(C)CCC(=O)C[C@@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963010536 GCZFBYADWBMQHB-QFQXNSOFSA-N 464.949 4.948 0 1 JJAF COc1ccc(N(C(C)=O)c2nc([C@H]3NCCc4cc5cccc(OC)c5nc43)cs2)cc1 963057030 OKVGHYXZPLQWEI-XMMPIXPASA-N 460.559 4.628 0 1 JJAF Cc1c([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccn2c1C(=O)c1ccccc1 963216797 AJKZJWJHZCEBDU-OZXSUGGESA-N 461.521 4.715 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@]12C(C(=O)O)=CN(C1CC1)c1c2cc(F)c(F)c1OC 963238285 ZXQQHPCLUXGEKR-WZQKQDCOSA-N 454.517 4.825 0 1 JJAF CCN(CC)CCNC(=O)CC1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1772573725 HPXZRLGHZGSMFB-PAPQCVEESA-N 454.611 4.739 0 1 JJAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cc1F 1772613875 FDGBVSBVELNCPQ-HNNXBMFYSA-N 490.457 4.561 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)CO[C@@H]3CCOC3)c12 1772628289 YFBVQRDCPNEESH-VQIMIIECSA-N 488.585 4.753 0 1 JJAF Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2c3ccccc3c(N3CCCC3)nn12 1857548221 RXPNPXVDPRWUDR-UHFFFAOYSA-N 481.597 4.665 0 1 JJAF CC(=CC=CC=CC=CC=C[C@]1(C)[C@H](C)C(=O)O[C@@H]1[C@H](C)C(=O)O)[C@@H]1O[C@@H](C)[C@](C)(O)C=C1C 2356719389 WOZGFQDYQZKOGP-VHCQKKKRSA-N 470.606 4.931 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCc1ccc(F)cc1 772129 SRSXHKLYTQYQRN-UPVQGACJSA-N 452.913 4.938 0 1 JJAF CCc1ccc([C@H]2CN3C(=O)CN(Cc4ccc(OC)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2129788 WWUFVNPFXJXGEL-OOWIMERYSA-N 493.607 4.971 0 1 JJAF biogenic COc1cc2c(cc1OC)[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)[C@@H]1c3ccccc3CCN1C2=O 2493905 KGCKSJQIWRHFOW-RTVRTQBESA-N 482.580 4.734 0 1 JJAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Cl)cc1 3648350 NPFQJNZGTLUOEJ-UHFFFAOYSA-N 464.930 4.585 0 1 JJAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4080804 GYCDDCWJVIIVMT-RMTZWNOUSA-N 487.987 4.884 0 1 JJAF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2OC)cc(OC)c1 4209323 QYDIHFPMEGQPJU-AOYPEHQESA-N 494.975 4.817 0 1 JJAF CCOCCCNC(=O)Nc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N1CCCC1 8608978 BYGYVBVFPJQUPN-UHFFFAOYSA-N 466.626 4.888 0 1 JJAF CCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(OC)c3)c2C)cc1OC 8610647 LGEMNICTQCTBBJ-UHFFFAOYSA-N 452.551 4.557 0 1 JJAF O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559249 ZUOBXCIPMDWWFZ-FQEVSTJZSA-N 474.369 4.895 0 1 JJAF CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1 13646620 ZFMAYNXSMHGXFT-UHFFFAOYSA-N 459.590 4.828 0 1 JJAF CCNCc1ccc(-c2c(C(=O)NCC)noc2-c2cc(-c3ccccc3)c(O)cc2O)cc1 14974940 DWXFVRIKQQBSEJ-UHFFFAOYSA-N 457.530 4.946 0 1 JJAF COc1ccc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC 23338297 RZJRFUOSHPUIEX-IBGZPJMESA-N 451.542 4.997 0 1 JJAF O=C(O)c1c(Sc2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3 28770468 TWBVBLFAEWNYQQ-UHFFFAOYSA-N 491.477 4.725 0 1 JJAF CC(C)OC(=O)O[C@H](C)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29470232 AEQDSFCDZRILAN-ONJZUOQNSA-N 468.890 4.758 0 1 JJAF CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 40566916 QGBDSFBTRVNBKO-GOSISDBHSA-N 481.868 4.886 0 1 JJAF Cc1cccc2c3c([nH]c12)C1(CCN(CCc2ccccc2)CC1)N[C@@H](C(=O)NCc1ccccc1)C3 45201073 JNCRAEASMCWGBC-MUUNZHRXSA-N 492.667 4.841 0 1 JJAF CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1 45288637 JFIOINHSYJAPDF-UHFFFAOYSA-N 463.501 4.602 0 1 JJAF CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC(=O)[C@@H](c2ccc(-c3ccccc3)cc2)C1=O 49864896 AXARTCGXCFZIKI-OUTSHDOLSA-N 455.554 4.849 0 1 JJAF CN(C)c1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 66262233 CVTVTEXQTKRVEO-WDGUNVFXSA-N 457.599 4.722 0 1 JJAF Cc1cccc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82145900 ITDGJVMZBJDKMI-OALUTQOASA-N 458.562 4.593 0 1 JJAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CCC3CC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260742 OSPHAHIBRVAQIH-QPPBQGQZSA-N 497.488 4.692 0 1 JJAF COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)ccc1OC 95583430 IPJRQAZTQSVCEJ-CLJLJLNGSA-N 488.628 4.836 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(Cl)cc1)CC31CN(Cc2nccs2)C1 95868519 HGEHURRRKWYTBA-JOCHJYFZSA-N 495.048 4.589 0 1 JJAF C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)C(N)=O)(c2ccccc2)OC1=O 96178519 STZPZILWKZNIDE-WRONEBCDSA-N 487.600 4.753 0 1 JJAF COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C 96285781 YNTNSYLRVPNSGY-SJLPKXTDSA-N 467.831 4.892 0 1 JJAF C=CC(=O)Nc1ccc(Nc2nc(N[C@H]3CC[C@H](N(C)C)CC3)nc3c2ncn3C(C)C)cc1 102817968 ZNEUWHNFICEVDH-BGYRXZFFSA-N 462.602 4.560 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C1 104578615 XJPDYVIQRNXQRH-GHIUXRNCSA-N 456.627 4.887 0 1 JJAF C/C=C/[C@H]1O[C@@H]([C@@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@@H]2CC=CC(=O)O2)C[C@H](O)[C@H]1C 136687521 CAYGMWMWJUFODP-RYUAUXBGSA-N 456.623 4.981 0 1 JJAF COc1cc2c(cc1O)oc(=O)c1c2c(Br)c2c3cc(OC)c(O)cc3ccn21 138047422 DMXDJMOPAPTGQS-UHFFFAOYSA-N 456.248 4.543 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1N1CCOCC1 169696199 IYWNJXHUNVRFQZ-DQEYMECFSA-N 488.609 4.750 0 1 JJAF N[C@H](CNc1nc(-c2ccncc2)nc2c(Nc3ccccn3)csc12)Cc1ccccc1 223693891 BRPSSEVNNRZULI-IBGZPJMESA-N 453.575 4.874 0 1 JJAF CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC(=O)[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CCC(=O)[C@](C)(CO)[C@@H]2CC4)O1 255208234 DVXXYXKKUSGEIB-KSVYJWJUSA-N 470.650 4.983 0 1 JJAF CCOc1ccc2cccnc2c1C(=O)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261171721 TWCLRHNSMBRHHR-BJZITVGISA-N 457.452 4.729 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ncc(Cl)cc5[nH]4)[nH]c23)cc1 586952418 CTJHGFIGZYQBGD-UHFFFAOYSA-N 453.911 4.569 0 1 JJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc4ncccc4c3[nH]2)C[C@@H](C)O1 586968999 RUYPWLLCBQVSGN-HZPDHXFCSA-N 456.575 4.960 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1 587004033 PYIKOWFWTPXROM-UHFFFAOYSA-N 498.362 4.678 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)c(I)c1)[C@@H](C2)C3=O 587428802 QZAGHSFMMKQGET-GTNSWQLSSA-N 471.088 4.551 0 1 JJAF Cc1cccn2c(Br)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc12 587543273 KAMRJDVTYWBRMT-OXQOHEQNSA-N 451.276 4.814 0 1 JJAF C[C@]1(c2nc(Br)cnc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549782 YAJVOSRMOYOQFC-LIRRHRJNSA-N 492.123 4.584 0 1 JJAF COC(=O)c1cncc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1 587585538 FOYJOZLVVCXVNV-ZEQKJWHPSA-N 453.450 4.944 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(OCC2OCCO2)cc1)C1CCC1 587615711 HCYLIDSLFWUSAB-LEAFIULHSA-N 474.509 4.801 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccn(C)n3)c(=O)c3ccccc23)c(O)c1 587663796 RLJQLBMQZKNESM-UHFFFAOYSA-N 473.577 4.598 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc(Br)cnc2Br)N1 587678432 CFUISXMTPRRCQJ-INWYIAFRSA-N 479.973 4.527 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)ccc2N2CCOCC2)N1 587678663 KZNKYTINHHRIPZ-MPBGBICISA-N 484.207 4.811 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(cc2Br)OCCO3)N1 587679982 NFPFWIITBNXJCL-DGIBIBHMSA-N 471.164 4.920 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811550 WATZDTSHXWUIHU-AMXDTQDGSA-N 450.348 4.728 0 1 JJAF CCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)cc1 587865186 WKPSJJDMRISEFB-UHFFFAOYSA-N 462.424 4.864 0 1 JJAF Cc1cccc(C)c1[C@@]1(c2cccc(CN3CCN(C)CC3)c2)NCCc2ccc(F)c(C)c21 962299346 NHPSUYYIIKSWHM-SSEXGKCCSA-N 457.637 4.936 0 1 JJAF CCOC(=O)CCC[C@@]1(c2ccc(OCCOC)cc2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962636918 OAHJIKCLJFQQBB-PIIWDFAUSA-N 485.621 4.582 0 1 JJAF COc1cccc(OC)c1[C@@]1(c2ccc(OC(C)=O)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962728074 CACJSAWWDLSWSP-LVXARBLLSA-N 499.485 4.567 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(c1cccc3c1NCCC3)N(C(=O)c1ccccc1N)CC2 963151836 INGDJKQWFWQYFY-MUUNZHRXSA-N 457.574 4.606 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cncc(C(F)(F)F)c1 1772573027 DOXSQVKLAWHZBB-UHFFFAOYSA-N 474.527 4.624 0 1 JJAF CCCN(C(=O)Nc1ccc(OC)cc1)[C@@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857770714 JIWNZGCSIXOMIR-HXUWFJFHSA-N 494.617 4.685 0 1 JJAF O=C(Nc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1 13634962 AIBWTHJKLMRGKI-KDYSTLNUSA-N 483.520 4.855 0 3 JJAF CCCC(=O)OC[C@H]1CN(C2CCCC2)S(=O)(=O)c2c(Oc3ccc(F)cc3)cccc2O1 96021349 ZZXOXWUFFWYROA-HXUWFJFHSA-N 477.554 4.656 0 3 JJAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1 4051672 NLZXHFKJIMVKRE-LADGPHEKSA-N 495.373 4.745 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OCC)cc1 4052391 RPDFUOQEKXOPDJ-AHKZPQOWSA-N 458.558 4.935 0 1 JJAF COc1cc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)NC2=O)cc(OC)c1OC 6010002 IPASNMRJVPIUIS-AIMVHRILSA-N 481.633 4.898 0 1 JJAF C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NC3CCCCC3)C(=O)N21 15959653 JQDGAAZBELGTEK-WAIKUNEKSA-N 456.546 4.685 0 1 JJAF biogenic CCOc1cc(CC(=O)N[C@@H](CC2CC2)c2ccccc2N2CCCCC2)ccc1C(=O)O 27560421 VKXHKEMGXCBUIC-QHCPKHFHSA-N 450.579 4.974 0 1 JJAF Cc1cc(N2CC[C@@H](N(C)C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 28570538 CZWSYXZZHCDDJY-GOSISDBHSA-N 488.510 4.600 0 1 JJAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NCc3ccc5c(c3)NCCS5)C4)c2c1 28817441 COIJLVFHCBHJQD-IBGZPJMESA-N 457.603 4.594 0 1 JJAF CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 29038506 QBLLJHIEFPUVNM-TZIWHRDSSA-N 453.048 4.845 0 1 JJAF CC(C)(CC(=O)O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1 34000720 DLEKOQWTRJCXHT-UHFFFAOYSA-N 481.552 4.697 0 1 JJAF Nc1nc(NC[C@@H]2CCC[C@H](CNS(=O)(=O)c3cccc4ccccc34)C2)nc2ccccc12 38155737 QJUVXCBSHSNNFD-MOPGFXCFSA-N 475.618 4.562 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc2ccccc21)CCc1cc2c(cc1-3)OCO2 40428704 NCXCLFQYKFLSTH-UHFFFAOYSA-N 492.575 4.998 0 1 JJAF CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1cc(Cl)ccc1N2c1cccc(OC)c1 40952959 DNKXSIPWNGXPED-UHFFFAOYSA-N 464.952 4.785 0 1 JJAF CCCN(CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@@H]1CCc2c(O)cccc2C1 43073988 VPRUUPSNGKFQJD-HSZRJFAPSA-N 477.674 4.634 0 1 JJAF COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC 45495380 GCWMGQFAGIVZCJ-UHFFFAOYSA-N 470.525 4.744 0 1 JJAF Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccnc3ccccc23)n1 53298883 SBZASLLDLRWBQV-UHFFFAOYSA-N 464.554 4.813 0 1 JJAF COc1ccc([C@H]2C(c3ccccc3)=NN(c3cccc(Cl)c3)C23C(=O)OC(C)(C)OC3=O)cc1 64510605 JFZFRPODITUPKG-QFIPXVFZSA-N 490.943 4.932 0 1 JJAF Cc1cccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCc2cccc(F)c2)c1 82146498 YVXIIVIOKSAMCP-UHFFFAOYSA-N 484.531 4.904 0 1 JJAF CC(C)c1nc2c(NCCCc3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82180042 TXCMEKHWEUIUPE-UHFFFAOYSA-N 463.504 4.880 0 1 JJAF O=C(OCCCCn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21)C(F)(F)F 82181570 SURJNPHYJCAXKN-UHFFFAOYSA-N 488.445 4.525 0 1 JJAF CC(C)[C@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206866 HJGSVLHITVBEFE-LJQANCHMSA-N 493.435 4.724 0 1 JJAF CNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c2)ccn1 95580561 ZDGUMNXEKWCHHB-UHFFFAOYSA-N 462.453 4.941 0 1 JJAF CC(C)(F)c1noc(N2CCC(CO[C@@H]3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1 95582519 HLPVLPUZXPYKCD-HXUWFJFHSA-N 477.602 4.547 0 1 JJAF Cc1cc(C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96934836 RVKQKUBLPXCRAF-UHFFFAOYSA-N 472.998 4.649 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1[C@@H]2CN(CCCNc3c4c(nc5ccccc35)CCCCC4)C[C@@H]21 101245802 ZCZPKLVCUBJXHY-ZZYHAFTGSA-N 450.627 4.761 0 1 JJAF COc1ccc(NC(=O)[C@H](C)N2C(=O)/C(=C/c3ccc(F)cc3F)N=C2c2ccc(F)cc2)cc1 103207156 MPLRWYUXJRTYPD-VRHSPDTKSA-N 479.458 4.770 0 1 JJAF NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1 103263394 XBODCTVRQGLZFY-LBEPJEHYSA-N 478.946 4.864 0 1 JJAF Cc1cccc(-c2[nH]c(CNc3cccc(Br)c3)nc2-c2ccc3ncnn3c2)n1 113389863 BVTHZDXMHJBZAJ-UHFFFAOYSA-N 460.339 4.864 0 1 JJAF CSc1c(-c2ccncc2)nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc1N1CCOCC1 118175028 BSBZQARBRRBMPQ-UHFFFAOYSA-N 499.600 4.803 0 1 JJAF C[C@@]1(c2cc(Br)cc(NC(=O)c3nc4ccccc4s3)c2)CCSC(N)=N1 141347563 BWOLBUZJJOBJKW-IBGZPJMESA-N 461.410 4.978 0 1 JJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3Cl)C2)cc1 169709848 DRIJHFYCWPMZSY-UCLAIMLFSA-N 465.928 4.624 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2C(=O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255211758 GCJBMFXMOKDMRI-AFPSCHQLSA-N 488.709 4.645 0 1 JJAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccccc1 261149451 OPHBHUMUNHDPAE-AFARHQOCSA-N 468.663 4.728 0 1 JJAF C[C@H]1CC[C@@H](Oc2c(Br)cnc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1 299859514 FUXJWBQXGZSTOX-DLBZAZTESA-N 492.377 4.650 0 1 JJAF O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4COC5)cc3)c2c1 299863653 PMDUMOUXISSZED-UXWDXCIHSA-N 479.584 4.874 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299880399 MFHMETPSWSBOFC-NFWVVERESA-N 483.612 4.931 0 1 JJAF O=C(OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)c1ccccc1 523041810 RRTWKZVMKQMENP-KYJUHHDHSA-N 492.619 4.972 0 1 JJAF biogenic Cc1c(Br)cc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1C 586951857 CAYNHAPAMDELHK-UHFFFAOYSA-N 463.382 4.867 0 1 JJAF Cc1ccc2c3c(cc(-c4cn(-c5cccnc5Cl)c(=O)nc4O)nc13)-c1ccccc1C2=O 586993959 SIOWWAYUTXZSBU-UHFFFAOYSA-N 466.884 4.722 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)c4ccc(N(C)C)cc4)[nH]c3c2)cc1 587195755 MAWHVGXDDNXJDR-MRXNPFEDSA-N 450.564 4.590 0 1 JJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4c(Cl)c(Br)cnc4[nH]3)c2)c1 587232380 SDUSDEDESNBHDG-UHFFFAOYSA-N 455.743 4.991 0 1 JJAF CCOC(=O)CCCOc1cc(Br)ccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587414160 TXRQJAJKWCSKIC-UZUQRXQVSA-N 475.335 4.669 0 1 JJAF COc1cc2c3c(c1)O[C@](CNC(=O)OC(C)(C)C)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417911 NIUZACLABLDINK-GAJHUEQPSA-N 474.351 4.625 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587419830 UKJRHTNSOBDLEZ-CYFREDJKSA-N 465.299 4.847 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OC)(c1c[nH]c3ccc(Br)cc13)CC2=O 587459346 OJRMUUPMZTYNIM-JOCHJYFZSA-N 458.308 4.622 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1coc2ccc(Br)cc2c1=O 587548969 WENRFSBVTXAIBB-CVDCTZTESA-N 465.255 4.964 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)C(F)(F)Oc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667555 ONCUXRAIFFGSTE-UHFFFAOYSA-N 479.483 4.927 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(O[C@H](C)C(=O)O)c(Br)c2)N1 587676657 IANVELRKHJOUAR-MHNGPXOMSA-N 487.163 4.826 0 1 JJAF COC(=O)[C@@]1(/C=C/c2ccccc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684614 ZETZOWRSWQTOLO-SOUFYDLCSA-N 483.175 4.967 0 1 JJAF COC(=O)C[C@@]1(c2ccccc2C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587716380 ZXNBCYHUIRHZLK-WLRWDXFRSA-N 460.265 4.948 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587810746 UJGWQYHXGZSPIK-VERVWZFWSA-N 450.348 4.728 0 1 JJAF COc1ccc(-c2ccc(-c3nc4ncc(I)cc4[nH]3)cc2)cc1OC 587928281 ARQGHEZSCGQHJX-UHFFFAOYSA-N 457.271 4.914 0 1 JJAF C[C@H]1CCc2cc(C(=O)N(C)Cc3ccc4ccccc4n3)ccc2N1C(=O)c1ccc(O)cc1O 653665246 WQBUEPUJTZXCSW-SFHVURJKSA-N 481.552 4.900 0 1 JJAF O=C(C[C@@H](c1ccccc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccc(F)cc1 653688068 ZNXITCGHOBHISW-QFIPXVFZSA-N 482.515 4.866 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4n[nH]cc4c3)ccn2)CC1 653724715 AFPIJVIYBQQTDZ-IZVMNLJQSA-N 453.590 4.790 0 1 JJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2C2(C[C@@H]3CCC[C@H](C2)N3Cc2cccs2)N1 962637466 MAVBWOOQZCTBFZ-NARFYJTRSA-N 466.525 4.658 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(C)c(Cl)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691807 DGDNOVIASWDQIK-UGKGYDQZSA-N 487.877 4.992 0 1 JJAF COc1cccc([C@]2(C[C@@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731504 SVGWNRMLBGVNBZ-YUAYBTAASA-N 475.507 4.866 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Cl)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963410 YCORQKQRIYGWCE-FQEVSTJZSA-N 459.917 4.878 0 1 JJAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(CO)cc4)c[nH]c3n2)c(OC)c1 1772605167 ZWNPLBIKJHVMFP-UHFFFAOYSA-N 487.560 4.550 0 1 JJAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@@H]2CCCCN2)sc1CCCO 1772606337 ZMGIPXSXWYXEIK-SIKLNZKXSA-N 473.042 4.638 0 1 JJAF O=C(CCc1nc2ccccc2[nH]1)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772620473 NJPXBBSUEPUXQB-UHFFFAOYSA-N 487.648 4.795 0 1 JJAF CCCC(=O)Nc1cccc2c1cc(C(=O)NCCc1ccccc1)c(=O)n2Cc1ccc(OC)cc1 1857632532 GMRWYMHYAPGIMS-UHFFFAOYSA-N 497.595 4.770 0 1 JJAF CC1=C([C@@H](C)C(=O)NCCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857637356 LDRUHGDRKVLZSD-BEUBIWLVSA-N 454.611 4.595 0 1 JJAF CCC=CC[C@H](O)[C@@H](C=CC=CC=CCC=CCC=CCCC(=O)O)SC[C@@H](N)C(=O)O 2356340045 GFHRZNBJDWPKHL-XPWALMASSA-N 463.640 4.643 0 1 JJAF CCCCc1oc(CCc2ccc(O)c(OCCc3cc([C@H](C)CNC[C@@H](C)O)c[nH]3)c2)cc1CO 2356381486 OQKJDMXQXQXDDQ-NHCUHLMSSA-N 498.664 4.629 0 1 JJAF CC1=CC[C@H](C(C)=Cc2coc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@H](C)CCC1 2356669195 QJBTYCVYJKZKMC-IGEMBZMXSA-N 475.626 4.798 0 1 JJAF CC=C[C@@H]1[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(O)[C@H](OC)[C@@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O 2356746636 IPKLRUUQQXIZIE-QOXBANHVSA-N 481.589 4.689 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4Cc5c(oc(C)cc5=O)O[C@]4(C)C[C@H](O)[C@H]32)C1(C)C 2356747370 NDYYUGTUMVYXLJ-SDLRPDNYSA-N 472.622 4.813 0 1 JJAF COc1ccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CCN(C/C=C/c3ccccc3)CC2)cc1 34632110 FQYCQBMKUMFSBZ-ODNXPGINSA-N 494.643 4.708 0 3 JJAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2Br)c(OC)c1 772836 VKQRMWRRFVILOE-UPVQGACJSA-N 495.373 4.875 0 1 JJAF COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 27643821 NEOHGZSHDFLGNS-DVOKUDDGSA-N 498.535 4.643 0 1 JJAF Cc1ccc2c(c1C)C(=O)N(Cc1cc(Br)ccc1NC(=O)c1ccccn1)C2=O 28948858 OSURETQXXCGFSN-UHFFFAOYSA-N 464.319 4.509 0 1 JJAF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@H](C)[C@H]2[C@@H]1O 33716890 WOZWFUDKDLKXFE-UMJOPZFNSA-N 454.611 4.730 0 1 JJAF biogenic C[C@H](Nc1c(-c2c(F)cc(OCCCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F 35090937 ORTCQNIELUAILQ-JTQLQIEISA-N 479.837 4.627 0 1 JJAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1COc1ccc(NC(=O)c3ccccc3Cl)cc1-2 38453318 OCVBXPHNSIXDCK-UHFFFAOYSA-N 462.868 4.575 0 1 JJAF C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 55211365 SRJFISYAXWMIHE-MUUNZHRXSA-N 473.548 4.897 0 1 JJAF COc1ccc([C@H]2SCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)cc1OC 72105957 WETSGMIERGWCKF-HSZRJFAPSA-N 457.983 4.982 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 73221214 CMBDQWHWALXRNJ-KRWDZBQOSA-N 478.684 4.533 0 1 JJAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82188666 ZIVSGQFAFHKIIX-UXHICEINSA-N 456.594 4.524 0 1 JJAF O=C(N[C@@H](Cc1cccc(OCCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl 84655462 KRNPACMXJWBKFZ-FQEVSTJZSA-N 488.371 4.695 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1 95873325 HUHKKUKPYJACGP-ZGIBFIJWSA-N 490.669 4.584 0 1 JJAF COc1ccccc1NC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95877561 UFOCWMKQOMMNFI-OLLUBJOZSA-N 461.537 4.907 0 1 JJAF CCn1c(C(=O)N[C@@H](C)C(=O)O)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 96285602 KIMUKYBVHKUPAI-CYFREDJKSA-N 486.653 4.911 0 1 JJAF CC(=O)N1[C@H]2CC[C@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113223757 OAEBYVAQJZDOEE-URXFXBBRSA-N 453.542 4.516 0 1 JJAF OCc1cc([C@H](O)CNCCc2ccc(N3CCC(CCCc4ccccc4)CC3)cc2)ccc1O 169351206 SJGIZJRZCRFGGT-WJOKGBTCSA-N 488.672 4.990 0 1 JJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nc(C)no1 169722954 ZZRBRBGJCLGUGH-YTQUADARSA-N 459.337 4.557 0 1 JJAF O=C(NS(=O)(=O)C1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216241438 BFAOWMCURTYKEV-UHFFFAOYSA-N 461.599 4.910 0 1 JJAF CN(C)CCOc1ccc(CNc2cccc(-c3ccnc4[nH]c(C5CCN(C)CC5)cc34)n2)cc1 226034000 NMGPVXUDQOOKEY-UHFFFAOYSA-N 484.648 4.987 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)[C@@H](CC[C@]23C)C(C)(C)[C@H](O)C[C@H]4O)O1 299859933 ZDMWPLUKUXQVLI-TYWSMCDASA-N 492.741 4.683 0 1 JJAF O=S(=O)(NCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1ccc(Br)s1 586942683 OPSKGCQWRPVDPR-UHFFFAOYSA-N 474.711 4.538 0 1 JJAF CC(=O)N[C@H](Cc1nc2ccc(Br)c(F)c2[nH]1)c1ccc(Br)cc1 586985876 SSNDAKSRYBIJCE-CQSZACIVSA-N 455.125 4.647 0 1 JJAF COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1CSc1nnnn1C 586994514 VWQYSTMNRLRDHA-UHFFFAOYSA-N 481.537 4.643 0 1 JJAF O=C(O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587087596 DWEBDGPTQOCCME-IVBXAVHNSA-N 473.360 4.663 0 1 JJAF CC[C@@H](c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)n1cc(I)c(C)n1 587186415 VRKHOJWRJWWHDT-NSHDSACASA-N 485.198 4.721 0 1 JJAF CC(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218590 JZAFTCUCJYTZLL-HXUWFJFHSA-N 451.523 4.855 0 1 JJAF O=N[C@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333735 HXODFVQQNWBYNL-YIOBJHAYSA-N 497.482 4.954 0 1 JJAF C[C@@H]1CN(c2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)S(=O)(=O)C1 587379525 YQVHOFZTBOIJOW-GCNYQIMJSA-N 481.545 4.592 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccncc1)(c1cccc(CN3C(=O)c4ccccc4C3=O)c1)O2 587392626 UKBPAXIZXHBTNS-SSEXGKCCSA-N 489.531 4.677 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc1)[C@@H](C2)C3=O 587448363 IMOKWJYRLKYZEK-GBXCKJPGSA-N 469.946 4.812 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)([C@H]1CCCN(C(=O)OC(C)(C)C)C1)CC2=O 587474641 GTMLKMFEOWSNPZ-QLXKLKPCSA-N 475.582 4.649 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587510315 KGDLQUNUQRXEPJ-RBISFHTESA-N 479.573 4.966 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccnc1N1CCN(Cc2ccccc2)CC1 587591678 GHXKQHFBBSLECP-UHSQPCAPSA-N 493.563 4.812 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587678633 KURRFEHFXIUGGN-VVVCHXIZSA-N 457.137 4.761 0 1 JJAF Cc1cc(I)cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1N 587736673 BJTZHEABZYDDRN-MLCYQJTMSA-N 489.170 4.881 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H](N3C(=O)c4ccccc4C3=O)C2)N1 587762618 UEHQSSAKHYEPCX-BEWRWRNKSA-N 471.370 4.947 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587764499 QLCNORRGPBDWAO-ZMZPIMSZSA-N 461.335 4.740 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cc1 587839021 FQZNUZFFQWCIQI-OYHNWAKOSA-N 477.399 4.733 0 1 JJAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587937543 PBSPLVXIXPNBAY-PEBXRYMYSA-N 471.966 4.863 0 1 JJAF CC(C)(C)OC(=O)[C@@H](CCc1ccccc1)NC(=O)c1ccc(N)c(OCc2ccc(O)cc2)c1 914431374 NRHPXDROGIVILZ-XMMPIXPASA-N 476.573 4.626 0 1 JJAF Cc1cc(F)ccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962925375 MFARHSSFNRJXAH-NEKDWFFYSA-N 481.612 4.602 0 1 JJAF CC(C)([C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21)N1CCN(Cc2ccccc2)CC1 962951275 GLMPLAYRKFBQFW-VWLOTQADSA-N 487.610 4.994 0 1 JJAF COc1ccc2c(c1OC)[C@@](c1ccco1)(c1cccnc1Cl)N(C(=O)c1ccccc1N)CC2 963141012 JEGBWQDEAFOTGY-MHZLTWQESA-N 489.959 4.918 0 1 JJAF CN1CCN(c2cccc(Br)c2[C@H]2c3cccc(Br)c3CCN2C)CC1 963269071 FFAROAMYPOQUQG-OAQYLSRUSA-N 479.260 4.541 0 1 JJAF CN1CCc2cn(C)nc2[C@@H]1[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]32)CC1=O 963954071 GNNXJXJOSCCRKO-KFNGMBMJSA-N 453.671 4.538 0 1 JJAF O=C(Nc1cccc(CN2CCC(C(=O)NCc3ccccn3)CC2)c1)c1ccc(Cl)cc1 1772636146 SRJNJPQHDSHRTL-UHFFFAOYSA-N 462.981 4.516 0 1 JJAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3SC)[C@@H](CCc3ccccc3)C2)cc1 1857590838 QRJPIEJTYILSKK-DEOSSOPVSA-N 474.626 4.903 0 1 JJAF Clc1cccc(N2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1Cl 1857591946 KXODHLUXTAJVQN-UHFFFAOYSA-N 493.442 4.982 0 1 JJAF COc1cc(C)c(-c2cccc(COc3ccc4c(c3)S(=O)(=O)C[C@@H]4CC(=O)O)c2)c(C)c1 1857764090 OMWYZDOYSRBKAS-FQEVSTJZSA-N 466.555 4.904 0 1 JJAF CO[C@](C)(CCOc1ccc2ccc(=O)oc2c1)CC[C@H]1C(C)(C)[C@H](OC(C)=O)CC[C@@]1(C)O 2356317820 UXAKUYZCOOJVEP-AYFYORAVSA-N 474.594 4.866 0 1 JJAF CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC(=O)[C@]23C)O1 2356588250 MXZGMXMCQLDJMK-QXODMUJGSA-N 488.709 4.645 0 1 JJAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 2356610272 XRKKWQJXMDOLJE-UARZGCDESA-N 480.645 4.862 0 1 JJAF CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C)[C@H]13)[C@H]2O 2356687574 SXBAXCRSULAGTP-WSKFBDEXSA-N 488.709 4.706 0 1 JJAF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356801075 RHTMEKROAPLRNA-RCQGZKFDSA-N 474.726 4.795 0 1 JJAF COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC 36387300 IAEFDJYDJXHWDQ-OZXSUGGESA-N 493.581 4.900 0 3 JJAF C/C=C/c1cccc(-c2nc(C(=O)N3CCCCC3)cc3c2[C@@H](CCO)N(C(=O)NC(C)C)C3)c1 95868094 BTTONUDKLXHCOZ-QMASLXIKSA-N 476.621 4.765 0 3 JJAF CCCSC1=Nc2ccccc2S(=O)(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1540840 CFIDLJZZCJUWKD-UHFFFAOYSA-N 490.614 4.869 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C 3589653 NEYCGDYQBQONFC-IQJMCZMESA-N 466.574 4.629 0 1 JJAF O=C(O)c1ccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)cc1 13452765 WKGVCORJTYTIGR-UHFFFAOYSA-N 453.527 4.927 0 1 JJAF CCOC(=O)/C=C1\C[C@@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13900750 JBEUFWOCGLXNCS-OGDGDXASSA-N 459.550 4.519 0 1 JJAF investigational CC(=O)OC[C@@]12CC[C@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@@H](C1=CC(=O)O[C@@H]1O)O2 15157162 VSNRQJCSNGQROZ-BJRIGUEUSA-N 460.611 4.538 0 1 JJAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl 26151850 IHTDRAFPVZMGCQ-RYGJVYDSSA-N 476.964 4.542 0 1 JJAF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5cc(N)ccc45)cc3)cc2)cc1 31560580 SRPYPCHNOMZYFE-UHFFFAOYSA-P 476.584 4.811 0 1 JJAF CN(C)CCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1 34244494 GRODATLUPILNTH-UHFFFAOYSA-N 458.463 4.980 0 1 JJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2cccc(O)c2)C1 34984451 OGDKFVQZFIMTCJ-AREMUKBSSA-N 458.602 4.876 0 1 JJAF COc1ccccc1-c1nc(N(C)Cc2ccccc2)ncc1C(=O)NCCOc1ccccc1 40900397 VZPCWEUKTNVVIE-UHFFFAOYSA-N 468.557 4.597 0 1 JJAF CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCCN(C)CC1 40936265 MNIKDNDTLYKAEP-UHFFFAOYSA-N 488.419 4.925 0 1 JJAF COc1ccc(Oc2nc(NCc3ccccc3F)nc(N3CCc4ccccc4C3)n2)cc1 82066024 ZALUZUOWIWYXIP-UHFFFAOYSA-N 457.509 4.986 0 1 JJAF COc1cccc(CNC(=O)c2ccc(CNC(=O)c3coc(-c4ccccc4C)n3)cc2)c1OC 82069740 DZPCFUHQGOYMJE-UHFFFAOYSA-N 485.540 4.527 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCCC2=CCCCC2)co1 82074239 QYEDIZRUOXTVCP-VWLOTQADSA-N 487.600 4.972 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)NCc3ccccc3N)C(C)C)co2)cc1 82088030 MTKNQAYMMWEQSL-VWLOTQADSA-N 492.620 4.954 0 1 JJAF COc1cc2nc(N3CCCCCC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC 82130777 DYRZGQOKOPTXDL-UHFFFAOYSA-N 482.581 4.665 0 1 JJAF O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1 95553112 XKPYPFGENRUJRY-KNMWRUGTSA-N 454.570 4.876 0 1 JJAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)s1 95573741 GYZVAIIQJIJBDO-UHFFFAOYSA-N 477.051 4.890 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1 95727650 AVFCLOVKAROERI-XMERXJNXSA-N 481.612 4.530 0 1 JJAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Nc2ccccc2OC)[C@H](CO)N3C)c1 95877588 RHBRXAKGQGFDTH-NKPLSRDGSA-N 473.573 4.777 0 1 JJAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(NC2CCOCC2)nc1 96170170 QLWQQYSERLVDQE-UHFFFAOYSA-N 488.975 4.560 0 1 JJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1 96177775 IOTLETHZCUNPSG-LZWOXQAQSA-N 455.480 4.923 0 1 JJAF Cn1nccc1-c1cc(Cl)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12 96921723 VNGPUXDFCYCCNK-UHFFFAOYSA-N 484.994 4.552 0 1 JJAF CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)CC1 100636720 IXDPGYMHLOZKPR-SWIJEOLNSA-N 482.669 4.610 0 1 JJAF O=C(NCc1cccc(C(F)(F)F)c1Cl)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103303397 YLYCMIJACQNNRW-UHFFFAOYSA-N 497.811 4.995 0 1 JJAF O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(CN3CC[C@@H](F)C3)cc2C1 166576311 RSIQUNVZXJELTD-JOCHJYFZSA-N 483.547 4.682 0 1 JJAF Cc1cc(F)ccc1S(=O)(=O)Nc1cnccc1C(=O)Nc1nc(-c2ccccc2)cs1 169304262 JQZWCJAJMCPUBA-UHFFFAOYSA-N 468.535 4.706 0 1 JJAF CC1=NC(=O)N[C@@H](c2ccc(OCCOc3cccc4[nH]c5ccccc5c34)cc2)[C@H]1C(=O)O 169720020 BZVMWIDZSUXMLN-UPVQGACJSA-N 457.486 4.705 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@H]3CC4(CCN3Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1 206340555 CADWTPLFEZSAHM-OAQYLSRUSA-N 472.507 4.954 0 1 JJAF CN1CCN(CCN2CC[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 254133140 KYYXLVUYEYOQIH-CZDYRZRFSA-N 472.721 4.504 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299887781 ZKLMAWPMJOZAFZ-GZGNHOFSSA-N 482.939 4.819 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586945504 HXFSLHJTXLQLRI-UHFFFAOYSA-N 494.492 4.881 0 1 JJAF O=S(=O)(c1ncccc1-c1nc2c(C(F)(F)F)cc(Br)cc2[nH]1)C(F)(F)F 587127009 KIRYBTGWPYIBQB-UHFFFAOYSA-N 474.180 4.700 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(Br)cc4F)[nH]c3c2)cc1 587143000 RWXZMYZLBDMBGA-UHFFFAOYSA-N 476.327 4.941 0 1 JJAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329948 AZCUIKIZSHBTRM-GJZUVCINSA-N 464.493 4.970 0 1 JJAF CC(=O)Nc1sc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1C(=O)O 587371209 BKQOBCATSQAKTK-DVECYGJZSA-N 469.490 4.832 0 1 JJAF COC(=O)C[C@]1(c2ccccc2C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587712755 QMEFTLOIEZKWJE-JEOXALJRSA-N 460.265 4.948 0 1 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Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@H]5C[C@H]5C4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C 1911573361 TWVAGLKFJBPJEZ-SKWWBAPZSA-N 496.032 4.807 0 1 JJAF COC(=O)CCCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O 2356665517 JYYKGOQDSFGUFU-WLRYTILOSA-N 499.648 4.598 0 1 JJAF COC(=O)[C@H]1C[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OC(C)(C)C 2356838727 MCOZEQPOSVZPID-MHECFPHRSA-N 494.588 4.714 0 1 JJAF COc1ccc([C@H]2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61948855 VSKWNFAASKBAAY-JOCHJYFZSA-N 475.492 4.717 0 3 JJAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccc(-c3ccc(F)cc3)cc21 13737547 QSDTUZPBWKSIKQ-WIOPSUGQSA-N 474.561 4.959 0 1 JJAF COCCOc1cc(C)c2c(c1C)C[C@@H]([C@H](C)C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2 25209187 FVYZPMNYXZWLSP-UNMCSNQZSA-N 468.613 4.558 0 1 JJAF biogenic CCCOc1c(NC(=O)NO)cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC 27720091 MWHGHQWTNUKKLX-MSOLQXFVSA-N 476.526 4.613 0 1 JJAF CN1CCN([C@H](C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 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JJAF CNC1CCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)CC2)CC1 114714406 TVEUEINSOCLGNK-BGYRXZFFSA-N 457.688 4.636 0 1 JJAF COc1cc(Cl)ccc1Oc1nc2ccccc2cc1C(=O)Nc1cccc(S(N)(=O)=O)c1 143180875 LDMREDXKFGIKTR-UHFFFAOYSA-N 483.933 4.589 0 1 JJAF COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)OC(C)(C)C6)nn34)ccnc2c1 166071807 JNVYSJPWAWVIMY-UHFFFAOYSA-N 453.502 4.641 0 1 JJAF NC(=O)c1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@H]4c4ccccc4)nn3)cc2)cc1 169340075 LLYIQHSZEKWRBU-VWLOTQADSA-N 451.530 4.906 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CC=C(c2ncc(C[C@H](O)CO)cc2Cl)CC1 169710883 XRTGOKOICCLLQT-HNNXBMFYSA-N 490.309 4.624 0 1 JJAF O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1Cc2ccccc2C1 207245186 KGNAFAVYIINKQM-CQSZACIVSA-N 499.621 4.985 0 1 JJAF CC1(C)C=C(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1 223847530 CKJGKUPSYYISLV-SANMLTNESA-N 458.493 4.559 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 299875206 CQKRMCWBVRPFMB-KVUDANGJSA-N 486.634 4.502 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(OC)c(Cl)cc3[nH]2)c1 586928637 GRBLLZZZPNLKLF-UHFFFAOYSA-N 477.030 4.913 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Br)c(F)cc2[nH]1 586935984 KXJHGPXXONWQLD-HNNXBMFYSA-N 486.432 4.854 0 1 JJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(Cl)ncc(F)c5[nH]4)[nH]c23)cc1 586952697 FZOMJXCPFGECTQ-UHFFFAOYSA-N 471.901 4.708 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2cc1Br 587000176 NCCRUGOUQCWEDO-UHFFFAOYSA-N 457.280 4.659 0 1 JJAF Brc1cnc(Br)c2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc12 587002393 DVXPNNWGWKUMJC-UHFFFAOYSA-N 471.938 4.789 0 1 JJAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(Br)ccc(Br)c2[nH]1 587194680 XOJLPRBYLQTJLO-LBPRGKRZSA-N 476.213 4.605 0 1 JJAF COc1ccc(Br)cc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322965 PRNZMAAQDQRMAY-NFBKMPQASA-N 487.277 4.641 0 1 JJAF C[C@]1(CC(=O)Nc2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540090 KIOKELQBAAFOHG-NFBKMPQASA-N 468.303 4.904 0 1 JJAF CCOC(=O)C1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587582873 ONIFUDVADJMRCS-SQHAQQRYSA-N 473.525 4.875 0 1 JJAF O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2)n1ncc2ccc(Cl)cc2c1=O 587651186 FGDZSCLTHZNBLO-WMZOPIPTSA-N 491.832 4.734 0 1 JJAF C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c2N1 587655375 DSGVIHPUGIQPMX-ZMZPIMSZSA-N 489.404 4.534 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3cccc(C)c3C)c(=O)c3ccccc23)c(O)c1 587667353 JTZCCRPJQSMTOE-UHFFFAOYSA-N 471.557 4.951 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587720507 RZPINDWCVIYXNV-CFMSYZGJSA-N 460.265 4.737 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)N1 587741074 FXFABIYYNLOTFW-ZAMGYDSWSA-N 474.374 4.715 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cnc(N)c(C(=O)O)c3)cc2)N1 587743471 DPZKRLCXSJVQKT-GIPWTMENSA-N 456.315 4.554 0 1 JJAF COC(=O)c1cc(-c2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)cnc1N 587747069 OZRRJOGWBGGNIT-LAJNKCICSA-N 470.342 4.643 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(/C=C\C(=O)O)n(C)c2)N1 587752430 DQBWEZCHEVOSTJ-WUCZGYMESA-N 469.354 4.851 0 1 JJAF O=C(C1=C[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1)n1nc2cc1Oc1ccc(F)cc1-2 587874357 WWVUATDPXLMZNF-NSHDSACASA-N 481.793 4.402 0 1 JJAF C=CS(=O)(=O)N[C@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621478206 HRPYAJCDQIQIRV-CTNGQTDRSA-N 470.978 4.661 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(OC)c(F)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962701209 JQEWJFDFIAJQPH-IQGLISFBSA-N 461.574 4.924 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)c1cc(C)cc(O)c1C(=O)c1c(O)cc(OC)cc12 962938996 BAFCJTFYKXWUQL-HBIPHATFSA-N 454.526 4.657 0 1 JJAF Cc1ccccc1[C@]1(c2ccc(CN3CC=CC3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218049 BNHJTLSTCSLKRS-SMCANUKXSA-N 475.592 4.806 0 1 JJAF COc1cccc(C(=O)N2CCCC2)c1-c1cc(Cl)cc([C@H](CC(=O)O)c2nnc(C)o2)c1 1772617758 QKICXBUXQHRGOP-IBGZPJMESA-N 469.925 4.550 0 1 JJAF O=C(N1CCCC[C@@H]1COc1ccc(F)cc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1 1772642277 FMFOIFSQAVUIAT-XMMPIXPASA-N 486.547 4.603 0 1 JJAF CN1C(=O)S/C(=C\c2cc(OC(F)(F)F)c(Oc3c[nH]c(=N)s3)cc2Br)C1=O 1857577630 BMEMISJATNBZKG-KMKOMSMNSA-N 496.286 4.675 0 1 JJAF CCc1ccc(S(=O)(=O)Oc2cc(N(C)c3cc(=O)oc4ccccc34)ccc2OC)cc1 1857614083 NCOXGWAFGGVKQG-UHFFFAOYSA-N 465.527 4.900 0 1 JJAF CO/C=C(/C(=O)OC)[C@H](C)[C@H](/C=C/c1ccc2c(c1)OC(C)(C)[C@@H](OCC=C(C)C)CO2)OC 1911581524 GIONZWOVWQPKKS-GJVINHQASA-N 474.594 4.955 0 1 JJAF COc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)ccc1O 2356756333 SFPDWGMACFHDCC-QFQXNSOFSA-N 462.498 4.661 0 1 JJAF CO[C@@H]1c2cc3c(nc2[C@]2(C)OC(=O)C[C@@H]2C1(C)C)CC[C@@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 2356798202 OYYZMRLGAAQTPV-XPCKYEBFSA-N 463.530 4.814 0 1 JJAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3cc(OC)c(C)c(OC)c3)on2)c(C)c1 61926280 IQHVKQZFDKVPKC-QFIPXVFZSA-N 493.560 4.937 0 3 JJAF COc1ccc([C@@H]2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61948854 VSKWNFAASKBAAY-QFIPXVFZSA-N 475.492 4.717 0 3 JJAF CC(C)(O)c1cc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]([O-])c1 3933151 OIWLKQLQWKGYRL-UHFFFAOYSA-N 476.598 4.709 0 1 JJAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCc1cccc(C(F)(F)F)c1)CC(C)(C)O2 4665208 CCAABUUYJXJVHC-ICSRJNTNSA-N 450.501 4.598 0 1 JJAF Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)n(CC(=O)N3CCCc4ccccc43)c21 8604193 UOMOFVDXXCZRHR-UHFFFAOYSA-N 460.965 4.745 0 1 JJAF CCN(CC)CCOc1ccc([C@H]2CC(=O)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc1 27083245 ARCMEJCTQXMROV-QGZVFWFLSA-N 454.954 4.526 0 1 JJAF C[C@@H]([C@@H](c1ccc2cc(OCc3ccc(OCC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28128843 BZFNUUDZCGKAST-PPHZAIPVSA-N 459.546 4.618 0 1 JJAF CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12 28347666 MGUKYFJLHMIZJP-UNWVZKJWSA-N 477.630 4.750 0 1 JJAF O=C(CC1CCCCC1)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 28714027 IZBOEFAEQAJVHA-UHFFFAOYSA-N 486.104 4.785 0 1 JJAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@]1(O)c1cccc(Cl)c1)CC2 38147516 WWZNPMCMNQTFRR-ZEVJAHDQSA-N 456.989 4.605 0 1 JJAF COc1cc(OC)c([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OC 72119870 WGQQYOVVWLKZMS-JWQCQUIFSA-N 479.529 4.610 0 1 JJAF COc1cccc(NC(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1 73219634 UZYXETLFKQALDE-UHFFFAOYSA-N 460.490 4.770 0 1 JJAF COc1ccc(SC[C@@H](O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 84690814 NETUYDODGXRVTL-IDISGSTGSA-N 465.615 4.813 0 1 JJAF COc1c(O)ccc(CCC(=O)C[C@H]2C[C@H](CO)CCO2)c1-c1ccc2ccc(O)cc2c1 85597455 FCVTVPDWKAWIEZ-MZNJEOGPSA-N 450.531 4.606 0 1 JJAF biogenic,in-vitro Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccccc12 95592549 XJPAKVKJNBGZAD-UHFFFAOYSA-N 473.508 4.882 0 1 JJAF COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1 96269835 DMZAQSNZHAMCAT-QHCPKHFHSA-N 467.468 4.909 0 1 JJAF CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1 96941799 COXLIDDYONYAPE-UHSQPCAPSA-N 474.645 4.877 0 1 JJAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)Cc1coc2ccccc12 147382498 SKQLSGRBAAYGGO-NDEPHWFRSA-N 488.540 4.606 0 1 JJAF CC(C)c1cc(-n2cc(-c3ccc(CN4CCN(c5ccccc5)CC4)cc3)nn2)c(O)cc1O 169311393 SMKLGNBGYKBMLA-UHFFFAOYSA-N 469.589 4.791 0 1 JJAF O=C(Nc1nc(C2CC2)c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1)c1ccccn1 198926615 BFSZTVJASCMEGO-UHFFFAOYSA-N 468.387 4.949 0 1 JJAF CC(C)c1noc(N2CCC(CO[C@H]3CC[C@H](c4ccc(S(C)(=O)=O)cc4F)CC3)CC2)n1 261129631 KUXQCQCWZBDCMF-WGSAOQKQSA-N 479.618 4.695 0 1 JJAF CC(C)(O)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 299853894 ROUZPBFWHICWJH-LEJKDQSTSA-N 494.757 4.666 0 1 JJAF COc1ccc(C(=O)Nc2ccc(OCCN(C)C)c(Cl)c2)c(-c2cccc(O)c2)c1O 299859350 XCRDTMAWVXEBKB-UHFFFAOYSA-N 456.926 4.620 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2c(F)cccc2Cl)cc1 299866584 PBMXZEUWTFELHJ-JPYJTQIMSA-N 455.942 4.655 0 1 JJAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 299887187 YKCCTXUYPXXVNG-GKBBYZSKSA-N 496.623 4.821 0 1 JJAF O=C(N/C(C(=O)N1CCCCC1)=C(\Br)c1cncc2ccccc12)c1ccccc1 473108856 OZINZHAQRJEMLI-DQRAZIAOSA-N 464.363 4.741 0 1 JJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)c1 586929889 CFHPLBNUKLRGED-UHFFFAOYSA-N 496.564 4.930 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(C)nc(C)cc5[nH]4)c3c2)cc1 586952183 HAMKHNWOHMZIMM-UHFFFAOYSA-N 489.557 4.695 0 1 JJAF Cc1nn(Cc2nc3c(Br)ccc(Br)c3[nH]2)c(C)c1Br 586978992 NIJBUWAEPDCJRP-UHFFFAOYSA-N 462.971 4.712 0 1 JJAF CCS(=O)(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587007407 KJTCEBYOMOQPAN-UHFFFAOYSA-N 488.363 4.555 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587047868 BBOBDEHUDKQLCB-VOTSOKGWSA-N 462.840 4.928 0 1 JJAF FC(F)(F)C(F)(F)c1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2cn1 587186703 PMEHQSGTAOJGJR-UHFFFAOYSA-N 479.150 4.531 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(c1cccnc1NC(=O)C(C)(C)C)[C@@H](C2)C3=O 587426509 DAQSLUAHXXMGRV-DCFHFQCYSA-N 460.505 4.905 0 1 JJAF CC(=O)N[C@H](Cc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587510542 LFSOVXVSLFXULY-PDDLMNHVSA-N 483.564 4.606 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)cccc1N1CCOCC1 587537865 BIMGPYISXBCFFN-ZJSXRUAMSA-N 482.330 4.694 0 1 JJAF CCOC(=O)c1sc(-n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)nc1C 587672334 ZYIFFDYJSATEDX-UHFFFAOYSA-N 479.558 4.792 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587684656 ZKKZEJZCOCICBT-YEJXKQKISA-N 497.250 4.726 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)ccc2N(C)CC(=O)O)N1 587713291 SLLCYUOFBDSPFB-APBUJDDRSA-N 475.280 4.751 0 1 JJAF CCOC(=O)[C@H](Cc1ccc(F)cc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587734092 MZODYFYGMLFCBD-CBJTVTONSA-N 452.339 4.899 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)N1 587829115 VZIGKIFSLLUSAP-OZAJXLCCSA-N 484.321 4.811 0 1 JJAF O=S(=O)(c1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)nc1)N1CCC(Cc2ccccc2)CC1 587875875 OLMFCENIAVNTGW-UHFFFAOYSA-N 490.560 4.823 0 1 JJAF O=C(COc1ccccc1)NN1C(c2ccccc2)=C(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 653918651 WIXLKCRVYQBZQI-PMERELPUSA-N 489.531 4.760 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccc(Cl)c1)c1ccccn1 963133699 CBJSCOIRDDBBLA-UZUQRXQVSA-N 471.966 4.730 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@]21C(c2ccc(O)cc2)=COc2cc(O)cc(OC)c21 963268883 ADZBISSQPQPRGZ-RUZDIDTESA-N 451.906 4.591 0 1 JJAF COC(=O)[C@]1(c2cn(C)c3ccccc23)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963830514 BPWOEXZVKDRYRA-GDLZYMKVSA-N 465.553 4.801 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCCc1cccnc1)CC3 1772604437 ZFAKLTWGTSDWSJ-HSZRJFAPSA-N 466.610 4.744 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CC(F)(F)C3)cc21 1857602183 GANGJRACGSLDGD-UHFFFAOYSA-N 461.512 4.868 0 1 JJAF CCOc1ccc(OCC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 1857749470 JTMAFGVUZGHBEG-QFIPXVFZSA-N 472.029 4.862 0 1 JJAF CC[C@@H]1C[C@H]2C=C[C@H]1[C@H]([C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)[C@@H]2C1=CCN=C1 2356818798 DWOUAXPQSQUKRZ-WWLWCPCFSA-N 465.590 4.700 0 1 JJAF CC(C)(C)OC(=O)N[C@H](C[C@H]1CC=CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356856160 RXWQNGBYGFGPSM-UZUQRXQVSA-N 478.545 4.892 0 1 JJAF O=C(c1cccc(Cl)c1)N1CCC(=O)N([C@@H](COCc2ccccc2)Cc2ccccc2)CC1 8680204 MGWSEADVGAXVBW-AREMUKBSSA-N 477.004 4.843 0 3 JJAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccc(F)cc1 199365044 LSNFWVKUWHSRLB-NRFANRHFSA-N 471.617 4.543 0 3 JJAF CC(C)(C)NC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21 203464005 YQINKKPPEWEMDQ-RUZDIDTESA-N 478.596 4.878 0 3 JJAF COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 8662765 AITAJJAVEPMWPJ-CQSZACIVSA-N 493.789 4.507 0 1 JJAF CCOCCn1cc(C2CCN(CCOc3ccc(C(C)=O)cc3C(=O)O)CC2)c2ccccc21 13586256 UXOIIHIYVLNWQF-UHFFFAOYSA-N 478.589 4.837 0 1 JJAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]341 25996265 MDSHXUNGGPYAOM-IYGIIXAHSA-N 491.672 4.507 0 1 JJAF CCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 29317232 GJVHCCGDJGTWND-UHFFFAOYSA-N 483.952 4.941 0 1 JJAF COc1ccccc1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12 40874402 QWNZBGNWUGSPGW-NRFANRHFSA-N 492.963 4.979 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C 49110772 MDDQIOXYIZYHFT-YCRPNKLZSA-N 481.519 4.692 0 1 JJAF O=C(O)CN(CC(=O)O)C(=O)/C=C/CCCCCCCCCC=C(Br)Br 53243893 POGUYMWPCPVCTO-ZRDIBKRKSA-N 497.224 4.683 0 1 JJAF COc1ccc2c(c1)c(CC(=O)Oc1ccc(CCO)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 73297690 VDBFBIVPSWDNPN-UHFFFAOYSA-N 477.944 4.983 0 1 JJAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCCC1 82070736 YFLWGGGTEQUTBF-LLVKDONJSA-N 463.378 4.510 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081475 CFBYIHOMSMXJKI-NRFANRHFSA-N 485.698 4.757 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82083295 UYDYJQGXGXBRLT-QGZVFWFLSA-N 465.063 4.600 0 1 JJAF COc1ccc(CCNc2nc(N3CCC(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC 82127596 ISKOZIJXYALVFK-UHFFFAOYSA-N 466.582 4.555 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198761 YRNGYQANXUCXKW-UKILVPOCSA-N 496.648 4.718 0 1 JJAF O=C(NCCCCc1nc2nc(N3CCC[C@@H]4CCCC[C@@H]43)ccc2[nH]c1=O)OCc1ccccc1 82231717 NCNGKMWPWXUQDB-URXFXBBRSA-N 489.620 4.726 0 1 JJAF OC[C@H]1CC[C@@H]2O[C@H](CCc3ccc(-c4ccccc4)cc3)[C@@H](n3cc(C4CC4)nn3)C[C@@H]2O1 95796122 IRQDOSSCLFFGFL-RSGSHXSCSA-N 459.590 4.694 0 1 JJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1nc(CN(C)C)no1 114821381 DBXVNVVGMHBBOC-UHFFFAOYSA-N 475.336 4.712 0 1 JJAF CCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O 143340588 BQAUWRUJKHYNOW-VWNXMTODSA-N 468.704 4.840 0 1 JJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cccc21 144737225 LHNTZRWUIHEGOU-QGZVFWFLSA-N 481.421 4.880 0 1 JJAF CC(C)c1[nH]nc2c1[C@@H](c1cccnc1OCC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O 169696813 BDOZHEBVXSRUBI-HSZRJFAPSA-N 474.542 4.870 0 1 JJAF COc1cc(CCC2=NC(=O)N[C@H](c3ccccc3)[C@@H]2C(=O)CCc2ccc(O)cc2)ccc1O 169729746 NBWHYJHQFOWTJH-RRPNLBNLSA-N 472.541 4.763 0 1 JJAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(OC)c(C)c4)cc(C(N)=O)nc3c2)cn1)C(F)(F)F 221601864 BMEFLILWXUTLQN-RUZDIDTESA-N 498.505 4.722 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CCC(=O)C(CO)(CO)[C@@H]2CC4)O1 257405386 DIKWKAQBKMFLHS-YFDHQUNZSA-N 472.666 4.776 0 1 JJAF endogenous,in-man COc1ccc(CNC(=O)c2sc(-c3cncc(C)c3)nc2-c2cccc(F)c2)nc1OC 299827965 QOVRVPPOUBJAPI-UHFFFAOYSA-N 464.522 4.662 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(C)C 586932405 DYSXFYQIGZCNET-CQSZACIVSA-N 472.327 4.641 0 1 JJAF Cc1cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2cc1Br 586950675 KGGUNIDBQMZDTR-UHFFFAOYSA-N 463.401 4.566 0 1 JJAF CCOc1cc(/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc(Br)c1OC 586978329 OJUYUTOQEAGVJE-FNORWQNLSA-N 472.383 4.735 0 1 JJAF O=C(CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024339 WAOVKOAEVYRVOI-UHFFFAOYSA-N 468.848 4.600 0 1 JJAF CCCOc1cc2nc([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2cc1Br 587037965 OLGOOXVGIOFSQD-NSHDSACASA-N 476.400 4.862 0 1 JJAF C[C@@H](c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)n1cc(Cl)cn1 587080545 WHKSWZWRJVMPRF-NSHDSACASA-N 469.876 4.842 0 1 JJAF Fc1c(Br)cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1F 587117271 BLEKTFXBUCNOOS-UHFFFAOYSA-N 474.025 4.824 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)ccc1Cl)c1ccc(F)cc1 587170422 BNSYCCLIATVIDB-UHFFFAOYSA-N 471.823 4.584 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3noc(Cn4ccnc4CC)n3)c1)CC2=O 587471789 UZRRIMSRMNAODB-JOCHJYFZSA-N 458.518 4.908 0 1 JJAF COC(=O)[C@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc2O1 587500340 WIRLKZPAPNJHCF-NFBKMPQASA-N 457.320 4.513 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN(C)C)c(Br)c2)N1 587681461 XHAUERZVZJREGL-ODXCJYRJSA-N 486.223 4.915 0 1 JJAF CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cc(Br)c21 587688159 WYQLEGAXZPWIAF-PRWKNARSSA-N 482.191 4.803 0 1 JJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587745609 WZAHEOACTNJMQE-WHEQGISXSA-N 470.342 4.868 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587758559 QTAXTGVIERUWDA-OYLFLEFRSA-N 472.402 4.726 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3ccccc3nc2N2CCOCC2)N1 587769383 ARXFVHXZOYUCII-RCDICMHDSA-N 456.359 4.597 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1C[C@H]2CN(C(=O)OCc2ccccc2)C1 587773549 JYAHDGZMJKMKEA-WBAXXEDZSA-N 459.359 4.606 0 1 JJAF C[C@H]1CN=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5ccccc5)cc4)c3Nc3ccccc3)N21 653697709 VFCNKEMDWFEMIT-IBGZPJMESA-N 462.557 4.992 0 1 JJAF CCc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1 653801569 AZDHRJDNIMXUPD-UHFFFAOYSA-N 497.551 4.990 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CC2OCCO2)(c2ccc(Cl)c(Cl)c2)N1 962705260 VLDPTEBFXCCPQK-FXAWDEMLSA-N 494.268 4.757 0 1 JJAF O=C(O)c1cccc2c1CCN[C@]2(c1cccc(CN2CC=CC2)c1)c1ccc(F)c(Cl)c1 963124315 PIFPNHLVTBNSPG-HHHXNRCGSA-N 462.952 4.987 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2n[nH]c3cc(C(F)(F)F)ccc23)N1 963193244 ZFIDDPMQMHSADN-LRDDRELGSA-N 463.765 4.942 0 1 JJAF COc1ccc([C@@]2(c3ccccc3CN3CC=CC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963238411 YUDORLLSHJKWTF-VEEOACQBSA-N 491.591 4.506 0 1 JJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1cc(C)ccc1OCC(=O)O 963857091 XVHLMUDNJIXJJG-XHCCPWGMSA-N 483.561 4.667 0 1 JJAF COC(=O)[C@@]1(C)CCCC[C@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963914661 IWRDORMOCOULIO-RPBOFIJWSA-N 484.000 4.778 0 1 JJAF Cc1cc(OCc2cn(-c3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)nn2)ccc1Cl 1772652493 UGVKLGONMJEMIB-UHFFFAOYSA-N 484.965 4.972 0 1 JJAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21 1857564949 HOCDYFTYPBFXML-NBCNXNJRSA-N 496.834 4.927 0 1 JJAF Cc1nc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2c(=O)n1Cc1ccccc1 1857571013 TYDFAWRFIIEEPU-UHFFFAOYSA-N 457.921 4.566 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccc(Cl)cc4)nn3)cc2)c1C(F)(F)F 1857634704 GWQADZIVPMDAGD-UHFFFAOYSA-N 461.831 4.969 0 1 JJAF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H](CO)C[C@@H](O)[C@@H](O)C(C)(C)O)CC[C@]4(C)C3=CC[C@H]12 2356563269 VFAVAJMDEDOYNT-OJFCXJMRSA-N 490.725 4.652 0 1 JJAF CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@]3(C)C[C@H](C(C)=CCC=C(C)C)CC[C@H]23)OC[C@@H](O)[C@@H]1O 2356571083 IDBOOCJKJVAGAO-RHSNHWGHSA-N 464.643 4.537 0 1 JJAF Cc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@]1(C)[C@@H]3C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@@H]21 2356759319 DMOCICSLTAAKOU-DZYUXIRUSA-N 490.596 4.916 0 1 JJAF CN1CCN=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 590861 LKPZPGHQDNNARH-UHFFFAOYSA-N 468.344 4.585 0 1 JJAF COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 773902 RLZSQMHYNDCZNZ-OALUTQOASA-N 489.341 4.952 0 1 JJAF COc1ccc([C@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2130083 DCJDXMSHKICRCG-AYWVHJORSA-N 497.570 4.590 0 1 JJAF biogenic CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5 28012704 SOLYWHPCUILIER-JXHHNEAKSA-N 455.602 4.580 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2Cc1ccccc1C 28768789 OZEKSHNBMDIPKA-CZYKHXBRSA-N 475.370 4.909 0 1 JJAF Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cc([C@](O)(C(=O)O)C(F)(F)F)ccc1O 28961449 WGILNBOSXMAIKS-FQEVSTJZSA-N 487.883 4.934 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C 34481396 MLHRKLZCJRKSHO-UTKZUKDTSA-N 463.529 4.553 0 1 JJAF Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)oc2c1 40393453 AEFGIHSBBMCCBV-UHFFFAOYSA-N 481.599 4.904 0 1 JJAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1cccs1 40860576 FBGBARFYVZGCEW-XMMPIXPASA-N 455.579 4.983 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 40937468 SSFDPERWQHCWII-HXUWFJFHSA-N 453.533 4.657 0 1 JJAF in-vitro O=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21 45231172 UXFJNCWTMMBXIF-FQEVSTJZSA-N 481.625 4.846 0 1 JJAF CCS(=O)(=O)NCCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49807666 HKJVPENUCWFEBV-MRLVZBOJSA-N 467.716 4.707 0 1 JJAF O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1ccc(F)c(Cl)c1 58602784 YZLDPQIQVYSHTH-UHFFFAOYSA-N 489.982 4.774 0 1 JJAF 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O=S(=O)(Nc1ccccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc2c(c1)OCCO2 586949818 BHXRVWGXZSOASP-UHFFFAOYSA-N 475.448 4.821 0 1 JJAF Nc1c(-c2nc3cc(I)cnc3[nH]2)sc2cc(Br)ccc12 587031156 LWXAQKASDQXERV-UHFFFAOYSA-N 471.121 4.789 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(C4=CCC(=O)N(Cc5ccc(F)cc5)N4)[nH]c3c2)cc1 587164771 WOKSBYMJELTPAM-UHFFFAOYSA-N 472.476 4.559 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(-c3cc(Cl)cc(I)c3)nc1-2 587183376 YGQFGSKJGCEQSX-UHFFFAOYSA-N 458.996 4.902 0 1 JJAF Oc1nc(O)c2ccc(-c3c(O)nc4ccc(Cl)cc4c3-c3ccc(F)c(F)c3)nc2n1 587368215 JZFDHKRPVYVQHE-UHFFFAOYSA-N 452.804 4.955 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(c1ccc(OCC(=O)O)cc1)[C@@H](C2)C3=O 587421174 KNZIGCMZZGLVPS-CPJSRVTESA-N 450.874 4.503 0 1 JJAF CCCOc1c(I)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587429432 VKVBZGXLTIWOCV-JLTOFOAXSA-N 480.298 4.586 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1sc(Nc4cccc(F)c4)nc1N)[C@@H](C2)C3=O 587429525 VVVNCSJAHPGQIV-SIBVEZHUSA-N 473.529 5.308 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N3CCOCC3)c(Br)c1)CC2=O 587456471 PDFNFMQNJPDVBD-QHCPKHFHSA-N 460.368 4.824 0 1 JJAF COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529348 ADAKOLFZSDDUBG-SANMLTNESA-N 462.454 4.550 0 1 JJAF O=C(O)c1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(=O)O 587608953 NMFWIRGTVNFJFV-NEKDWFFYSA-N 482.444 4.694 0 1 JJAF CN(C)S(=O)(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587609755 VZEFYJXELRQEPB-JYFHCDHNSA-N 491.521 4.605 0 1 JJAF Nc1c(Cl)c(Cl)nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1Cl 587657750 ZCHUCORLVCLUEC-UHFFFAOYSA-N 463.683 4.829 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCN3CCCCCC3)c(=O)c3ccccc23)c(O)c1 587666533 CTGPOLVEJDEUHF-UHFFFAOYSA-N 462.594 4.522 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587764033 BNHNZTVQKPHSNX-VOIUYBSRSA-N 475.402 4.777 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3noc(CN4CCCC4)n3)cc2)N1 587769216 YITIWAOIYXBRJV-FPTDNZKUSA-N 471.374 4.858 0 1 JJAF CCOC(=O)CCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587790791 GOLSRNKMXXUJKH-FPTDNZKUSA-N 450.348 4.718 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587791596 FUGRZCBXRAJRRY-ZSEKCTLFSA-N 467.342 4.936 0 1 JJAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)N[C@@H](C)Cc2ccc(F)c(Br)c21 587835563 PVTWDFUNHHZSFK-FKHUDQKESA-N 462.359 4.585 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnc(N)s2)(c2ccccc2Cl)N1 587854154 QEGQMDHCGRKCRD-APBUJDDRSA-N 452.780 5.106 0 1 JJAF CN(c1ccc(-c2csc(COc3ccc(OC(F)(F)F)cc3)n2)cc1)S(C)(=O)=O 587922551 DSTGEKXRPISZIB-UHFFFAOYSA-N 458.483 4.684 0 1 JJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2c(I)cnc(Cl)c2[nH]1 587927102 OBXSOFOCVKGUPL-SNVBAGLBSA-N 457.699 4.775 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@]3(C)c3ccccc3OC)[nH]c2c1 587930106 CRJMJKGTPAUXFI-IQGLISFBSA-N 463.559 4.826 0 1 JJAF COc1cc([C@]2(c3cc(Cl)ccc3N)NCCc3ccc(F)c(C)c32)cc(OC)c1OC 962148118 RAYLKMSWOFTRGX-RUZDIDTESA-N 456.945 4.833 0 1 JJAF COC(=O)[C@@H](C)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962674219 NJCXYTKVJTZFAI-OWJWWREXSA-N 479.495 4.836 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)([C@H]1CC1(Cl)Cl)N2C(=O)OC(C)(C)C 962708965 JNNYJQRMUFSRJA-GQWLDOHISA-N 458.357 4.886 0 1 JJAF O=C([C@@H]1Cc2ccccc2C2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)N1)C(F)(F)F 962714058 QCRZRSNOBSZEQB-INIZCTEOSA-N 477.836 4.895 0 1 JJAF CC(=O)OC1=C(c2ccccc2)Oc2ccccc2[C@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962728926 FZQAWPUHUFCDKF-RLWLMLJZSA-N 479.454 4.900 0 1 JJAF CC(=O)Oc1ccccc1[C@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731239 QLVKDCRGIJIOKH-XUZZJYLKSA-N 475.413 4.828 0 1 JJAF FC(F)(F)c1ccccc1[C@]1(c2ccc(C3OCCO3)cc2)NCCc2nc3ccccn3c21 962983720 MHRSNOOWAGTQNE-VWLOTQADSA-N 465.475 4.836 0 1 JJAF CC[C@@]1(c2ccc(O)c(N)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018931 LTADBTKVICTXHI-WXVAWEFUSA-N 489.959 4.914 0 1 JJAF CCOc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)ccc1OCCOc1cccc(C)c1 963030634 NYALLCZTYCYDRC-ONOMSOESSA-N 472.585 4.994 0 1 JJAF Cc1ccc([C@@]2(c3ccc(F)c(F)c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)nc1 963155322 YCZIUBFLWJODPB-KOSHJBKYSA-N 487.528 4.663 0 1 JJAF CC(C)(C[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21)C(=O)O 963167132 DNLCVCQQWMQLMJ-BTYIYWSLSA-N 491.840 4.980 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2nc3ccc(Br)cc3[nH]2)N1 963174107 GEYPUEGEVAYELG-WFASDCNBSA-N 474.664 4.686 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]3(N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)[C@]21C 963197972 UUTOHTCNJPEWES-OEIICLTMSA-N 474.907 4.572 0 1 JJAF CCn1cc(-c2nn(-c3ccccc3F)cc2[C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cn1 963606554 IFTACWHJMJUANO-DXPJPUQTSA-N 461.541 4.536 0 1 JJAF COc1ccc2nnc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2c1 1772637558 GRRQKTDHGYEAAA-UHFFFAOYSA-N 472.389 4.795 0 1 JJAF O=C(NC1C2CC3CC(C2)CC1C3)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 1857618449 HELMHMCNZYMLHL-UHFFFAOYSA-N 489.435 4.804 0 1 JJAF 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O=P(O)(O)[C@@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc12 26006765 FRQBPLBJSVAMMC-AOYPEHQESA-N 485.484 4.770 0 1 JJAF CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N21 26951830 ADEDQEZHVQJIPA-DSITVLBTSA-N 454.574 4.765 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCC(N6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 40957490 CHMIHPTVNCHSGX-VZCLVPMLSA-N 458.731 4.680 0 1 JJAF COc1ccccc1CCNc1nccc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)n1 45303144 DXESIXMOFJJOKC-QHCPKHFHSA-N 487.629 4.541 0 1 JJAF COc1cc(N2CCN(C3CCN(c4cc(F)cc5cccnc45)CC3)CC2)c2ncccc2c1 49112929 GYNZCUUXCASQNQ-UHFFFAOYSA-N 471.580 4.722 0 1 JJAF CCCCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069172 FPBYGZBUDDAMCF-OAQYLSRUSA-N 452.576 4.511 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3N)co2)cc1 82072681 CIQHXWVFWIMNHR-VWLOTQADSA-N 490.604 4.804 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NCc3ccccc3)c2cc1OC 82127078 HFIJEUMHMPACEB-UHFFFAOYSA-N 473.552 4.725 0 1 JJAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N(C)CC)nc1-c1cc(OC)c(OC)c(OC)c1 82144007 YDCJCOBUPPZQMV-UHFFFAOYSA-N 478.593 4.596 0 1 JJAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc(C)c1 82146189 NEQPJXUUHJWDLB-UHFFFAOYSA-N 494.611 4.761 0 1 JJAF CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CCCCOC(=O)C(F)(F)F 82196791 VKAJENLJUPKYGA-UHFFFAOYSA-N 495.502 4.695 0 1 JJAF O=C(NCCc1cccc(F)c1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82216429 OLJKPBHWUBXSHJ-UHFFFAOYSA-N 488.494 4.735 0 1 JJAF COc1cccc(OC)c1CN1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 95580316 LJHMYNUCTJGBAR-UHFFFAOYSA-N 498.567 4.540 0 1 JJAF COc1cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2=C(O)CCCC2=N3)cc(OC)c1OC 102689962 YQCNSORBSYEBKK-NRFANRHFSA-N 450.470 4.782 0 1 JJAF COCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695894 WPIBEZVPOZWYSQ-JWQCQUIFSA-N 461.514 4.818 0 1 JJAF Cc1ccc2ccc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc2n1 169707710 YZTMAIDALQRKFF-UHFFFAOYSA-N 464.529 4.676 0 1 JJAF COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)N(CC(=O)N[C@H]1CCc3ccccc31)CC2 195149026 BHSJTVPIBONPNY-UIOOFZCWSA-N 492.566 4.928 0 1 JJAF O[C@H](COc1cccc(-c2ccc3ncn(C4CCOCC4)c3c2)c1)CN1CCc2ccccc2C1 220085636 RKHWHWINOLDREA-MHZLTWQESA-N 483.612 4.853 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)[C@](C)(CO)[C@H]2CC4)O1 257435428 HJQFQTJAYYPCLS-DZYOGRSDSA-N 472.666 4.775 0 1 JJAF endogenous,in-man NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1 299855279 AWCICFNPDSIOPU-UHFFFAOYSA-N 484.487 4.549 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@H]4[C@H]4CCCCN4C)cc2OCC3)n(C(C)C)n1 473197829 GJMLYTYJDSCMCR-DNQXCXABSA-N 475.641 4.543 0 1 JJAF Cc1ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C 586944637 XEJIUUIHYZBSOM-NRFANRHFSA-N 479.650 4.548 0 1 JJAF Cc1nn(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c(C)c1Br 586978746 FMWWPMMOTPKMSO-UHFFFAOYSA-N 452.072 4.968 0 1 JJAF Brc1ccc([C@@H](c2nc3cc(I)cnc3[nH]2)N2CCCC2)cc1 586984640 IAMHCRMWFCUVEG-HNNXBMFYSA-N 483.151 4.510 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587040815 CHGGMTFVZRPDGW-LLVKDONJSA-N 452.296 4.844 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C)c(Cl)cc5[nH]4)nc3n2)cn1 587129454 ZGZSULIVDUEGHP-UHFFFAOYSA-N 456.888 4.569 0 1 JJAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354060 SWRKQUKGBDTAGV-AHWVRZQESA-N 450.462 4.748 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)N(C)C 587547502 TYGBUXMCAVYILQ-DHLKQENFSA-N 497.931 4.614 0 1 JJAF CCN1CCN(c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2F)CC1 587558759 UJERGUASDDTSRG-IGKIAQTJSA-N 462.521 4.550 0 1 JJAF Cc1ccc(S(=O)(=O)[C@@H]2CCCC[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587610847 YFKZTUJOMYSOMR-JQYIIUTOSA-N 464.539 4.818 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(C)[nH]n3)c(=O)c3ccccc23)c(O)c1 587663781 QPVMSGDNRSOFQK-UHFFFAOYSA-N 473.577 4.896 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)ccc2O[C@H](C)C(=O)O)N1 587683804 XJEAQJWWBQGAEM-MHNGPXOMSA-N 487.163 4.826 0 1 JJAF Cc1cc2ncc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)n2cc1Br 587685901 UOLHJQXFULYSSW-YPMLDQLKSA-N 453.153 4.930 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)N1 587838926 DZRTXIWOJWMLND-WHEQGISXSA-N 493.398 4.722 0 1 JJAF O=C(Cn1c(=O)c(/C=C\c2ccncc2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1 653726421 AAMGZMVGONQFCP-YVMONPNESA-N 451.313 4.907 0 1 JJAF COc1ccc2c(c1)[C@@](c1ccccc1)([C@H](C)N1C(=O)c3ccccc3C1=O)N(C(C)C)CC2 962095707 WDQDUILTEFCIHV-WRONEBCDSA-N 454.570 4.890 0 1 JJAF Cc1cc(C)c(C)c([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1C 962621916 ANLXUBGZHMPLIU-UUOWRZLLSA-N 479.495 4.916 0 1 JJAF COc1ccc([C@@H]2Oc3ccccc3[C@]3(C2=O)c2ccc(F)cc2C[C@H]2CCCN23)c(OC)c1 963117030 YKYFIZFLUABZKH-QARQZZDGSA-N 459.517 4.810 0 1 JJAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(Br)c1O 963173918 FJGIFSSZTXDNPM-IUODEOHRSA-N 480.664 4.524 0 1 JJAF COc1nc2ccc([C@](C)(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 1772600444 KCEVZBCVYHCXBO-QFIPXVFZSA-N 476.886 4.891 0 1 JJAF Cc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2NC(=O)c2ccccc2O)cc1 1772636700 VNUUNMNJTLTMNQ-RQZHXJHFSA-N 469.522 4.953 0 1 JJAF Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5cccnc5Cl)cn4n3)c2)o1 1857535745 BOSGXLLFXFMPIV-UHFFFAOYSA-N 463.860 4.503 0 1 JJAF CCCc1cc2c(=O)n([C@H](C)C3(O)CCN(C(=O)C[C@H](C)c4ccccc4)CC3)cnc2s1 1857752606 POSYRKYRMDJSPV-RBUKOAKNSA-N 467.635 4.519 0 1 JJAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)COC3)cc1 205223148 BPWXKZVBJVPMCQ-UHFFFAOYSA-N 475.488 4.839 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NC[C@H](O)c1ccccc1 773236 KYNYIVSGQQZZAA-GRYUFTJMSA-N 482.939 4.819 0 1 JJAF COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492284 MNIGEURLAXXXJG-HSZRJFAPSA-N 450.579 4.799 0 1 JJAF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C(C)(C)C)cc2F)cc1 13526724 OXRMIMDOMFVNKF-UHFFFAOYSA-N 499.486 4.557 0 1 JJAF CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F 13740055 DQOCQURACBJTQT-UHFFFAOYSA-N 465.545 4.785 0 1 JJAF CO[C@](C(=O)NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F 27518903 MTGNVJNIHBKCLZ-SIBVEZHUSA-N 499.508 4.702 0 1 JJAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC 28383460 JNVVQHWROQGUET-UHFFFAOYSA-N 453.370 4.718 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCCCNc3ccnc4cc(Cl)ccc34)cccc12 40395383 ZCSGCZULIJJUEW-UHFFFAOYSA-N 469.010 4.888 0 1 JJAF COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1OC 45353155 XRZWQIBIEQUFRO-UHFFFAOYSA-N 494.400 4.724 0 1 JJAF COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C 84633520 JBGVCJHAJVIUSF-UHFFFAOYSA-N 499.571 4.984 0 1 JJAF CCc1nn2c(-c3c(OC)cc(CO)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1 84739180 WPDJIWKWYHDKLS-UHFFFAOYSA-N 479.621 4.716 0 1 JJAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccc(Cl)cc2F)C1 95580295 IBPUPNCVIPQVFB-SPHVMLLUSA-N 492.982 4.997 0 1 JJAF CCN(CCN(C)C)c1cc2[nH]c(C3CCCCC3)nc2cc1NS(=O)(=O)c1ccccc1 96928351 RTTHJHVWVVEZMK-UHFFFAOYSA-N 469.655 4.799 0 1 JJAF COc1cccc([C@@H]2[C@H](C)C[C@H]3CC(=O)N[C@@H](c4cccc(OC)c4)[C@@H](C)C/C=C\C(=O)N32)c1 195372766 PQYBFEBEHIYHIZ-MESMUQLVSA-N 462.590 4.826 0 1 JJAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCC(C(F)(F)F)CC2)cc1F 216246889 QZRLHDZRINHURT-UHFFFAOYSA-N 463.493 4.673 0 1 JJAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(C(F)(F)F)nc3)c2cn1)c1ccc(F)cc1 219759449 YIXAHVFLJBURKX-QGZVFWFLSA-N 474.418 4.687 0 1 JJAF O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261103796 HAMNVKXXPQTQTJ-JKIUYZKVSA-N 492.616 4.631 0 1 JJAF NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1 584904902 BNCZSQHEMDOHNQ-UHFFFAOYSA-N 499.372 4.932 0 1 JJAF in-vitro CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C(C)=O)cc3[nH]2)cc1 586948354 HGMVRKTYOKDXBY-UHFFFAOYSA-N 495.557 4.649 0 1 JJAF CCOC(=O)Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587025608 HTWHBURZJJDUMW-NYVOZVTQSA-N 451.592 4.805 0 1 JJAF Ic1cnc2[nH]c(COc3ccccc3C3SCCS3)nc2c1 587040648 IPGUHFDAARVWLW-UHFFFAOYSA-N 455.346 4.620 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352857 YMDRBPAMNDNCPG-NAKRPHOHSA-N 476.500 4.925 0 1 JJAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375424 SBHNTVNAAZIXMO-NLFFAJNJSA-N 467.518 4.942 0 1 JJAF CCOC(=O)c1ncn(-c2c(-c3ccc(Cl)cc3)[nH]c3c2c(Br)cc2n[nH]cc23)n1 587621859 MJERWUIEVQKPEK-UHFFFAOYSA-N 485.729 4.885 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587704227 IVDZJWRCGORDOH-XUSGNXJCSA-N 482.296 4.841 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2c(Cl)ccc(F)c2Cl)N1 587718887 JYTJPPIFQVLHOV-GJEGPGMTSA-N 451.094 4.897 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCOCC2)([C@H](C)NC(=O)OC(C)(C)C)N1 587749345 OIDJXLKVZISCIY-OKHZJLECSA-N 471.411 4.658 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)c1cccnc1 587774306 MDUZDEGFKFGWQK-WHEQGISXSA-N 471.326 4.835 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 587859852 NFBXPYBOUMBNHG-MRXNPFEDSA-N 458.345 4.945 0 1 JJAF CC[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)cc(C(=O)N[C@H](C)CCc3ccccc3)c2c1 621442688 RKRZQERQBKHDSI-CTNGQTDRSA-N 495.645 4.645 0 1 JJAF CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C 653867741 HTRSJSLNAMKILK-UHFFFAOYSA-N 450.410 4.643 0 1 JJAF COCOc1c([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)ccnc1Br 962954705 LDFBNNUBMIXQIV-QGZVFWFLSA-N 487.316 4.586 0 1 JJAF C[C@]1(c2cnn(-c3ccccc3)c2F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180532 QAUKPBSPVQPBQO-XLIONFOSSA-N 453.823 4.546 0 1 JJAF CC[C@@H]1N[C@H](CC)Cc2c1sc(NC(=O)CCNCCOC)c2-c1nc2ccccc2s1 1857588488 YMXGGZUMPVTANX-WBVHZDCISA-N 472.680 4.965 0 1 JJAF O=C1Nc2cc(Cl)ccc2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc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c2ccc(OC3CCCCC3)cc2[C@H](O)[C@@H]1[C@@H]1COc2ccc(OC)cc2[C@@H]1O 2356776188 RDSXGLAKDZVBKH-BTRWLOMLSA-N 498.616 4.986 0 1 JJAF COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl 36384333 ZMJXAYNIXFJTEW-MGPUTAFESA-N 476.907 4.570 0 3 JJAF C[C@H]1C[C@H](C)CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C1 4048700 NXUMTQPCQABVDL-ROUUACIJSA-N 498.027 4.703 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152958 FVBJWVHGZUNUMP-MWXBQQNOSA-N 450.579 4.720 0 1 JJAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)Nc1ccc(OC(F)F)cc1)C2=O 8681912 WLTJRBGYSFOYAH-XZOQPEGZSA-N 499.422 4.959 0 1 JJAF CCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832632 NQNQDDDEXLGJHA-UHFFFAOYSA-N 465.561 4.580 0 1 JJAF NCc1ncc(C2=CC[C@@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 28650295 SJSUVBILNKORMJ-GOSISDBHSA-N 478.037 4.960 0 1 JJAF O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 28827431 MNCKJWJLGCAIDU-UHFFFAOYSA-N 453.203 4.816 0 1 JJAF O=C(CCl)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C1CC1 33401638 PUOCXCCDBHUKQD-XMMPIXPASA-N 454.357 4.797 0 1 JJAF COC(=O)CCC/C=C(/c1cc(C)c2onc(OC)c2c1)c1cc(C)c2oc(=O)n(C)c2c1 34086799 WAPWHHZECGQMDY-LSCVHKIXSA-N 450.491 4.673 0 1 JJAF CCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1 45369067 RUNGOSGEIDQARZ-UHFFFAOYSA-N 463.578 4.811 0 1 JJAF CCCN(CC1CC1)c1nc(NCc2cc(OC)ccc2OC)nc(Oc2ccc(OC)cc2)n1 82066474 QPXATDHJOXQKQC-UHFFFAOYSA-N 479.581 4.928 0 1 JJAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 82173671 CXSUNVHGYLHRCL-AHWVRZQESA-N 493.648 4.573 0 1 JJAF CC[C@@H](c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O 100364489 RSAXUMMUTWJKOL-YJBOKZPZSA-N 466.534 4.892 0 1 JJAF O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H](O)C(F)(F)F 100638825 FQHYFIFPRNXGLM-MFEFFIJZSA-N 455.517 4.674 0 1 JJAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(N)=O)CC3)nc2)c1 144707036 INZDITUHTBQJQI-UHFFFAOYSA-N 471.487 4.564 0 1 JJAF CN1CCN(C23CCN(CCCN4CCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 169298864 XDNMXFOPOWWVEK-NXFCCEIPSA-N 486.748 4.894 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccccc2)c2c(cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)CN1C 299840976 XCEHXJCCOGXTBG-RUZDIDTESA-N 480.490 4.862 0 1 JJAF O=S(=O)(c1ccc(Cl)c(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1)N1CCC1 586954293 ADHXIYGTZQITQV-UHFFFAOYSA-N 453.951 4.857 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)C[C@@H]2CCCC[C@@H]21 586961513 RSNQVOUGVCZEBA-KKXDTOCCSA-N 450.486 4.671 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(Br)cc2[nH]1)c1ccc(F)cc1 587170027 MLEAKTXOYOVRMR-LJQANCHMSA-N 460.328 4.532 0 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0 1 JJAF CCOC(=O)c1ncn2c1cc(C(=O)N(C)Cc1ccccc1)c1cc(Br)ccc12 653835898 ZKNNLRYAIGWDFE-UHFFFAOYSA-N 466.335 4.699 0 1 JJAF COc1cccc(COC2=CN(C)C(C(=O)O)=C[C@@]23NCCc2cc(-c4ccccc4)ccc23)c1 962667968 NOBUINHWNVSEBL-LJAQVGFWSA-N 468.553 4.675 0 1 JJAF CC(=O)Oc1ccccc1[C@]1(c2cccc(C)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962717912 XWKPFIRMOUFULX-DHLKQENFSA-N 487.449 4.969 0 1 JJAF COc1ccc2ncc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccccc3N)cc2c1 963154756 MJXCFKVOMQCKBH-MHZLTWQESA-N 469.541 4.631 0 1 JJAF COc1ccc(-n2ncc([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963177166 IBIQAIZDTDFKKD-FXAWDEMLSA-N 465.859 4.550 0 1 JJAF CSc1sc(C(=O)O)c2c1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233852 QKFDBFLVMZGEEY-BXKMTCNYSA-N 468.600 4.531 0 1 JJAF NC1=C[C@@]2(C[C@@H](c3ccccc3)C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963415323 LMAKTKLCMIDWTG-GLSOUHKVSA-N 477.564 4.935 0 1 JJAF O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1 1772634121 NLBZMQHSSKCPHV-AWEZNQCLSA-N 492.498 4.966 0 1 JJAF O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1 1857576565 XPWLENKFFGFPMA-UHFFFAOYSA-N 456.403 4.609 0 1 JJAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)[C@@H](C)CC)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857618293 IOILMHODHQIOKP-WBIBSBOZSA-N 490.637 4.698 0 1 JJAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCNS(=O)(=O)C3CC3)[C@@H]2[C@@H]1O 1857630021 XXEYBVRRFAKLIM-LBIYKSTISA-N 495.770 4.721 0 1 JJAF COc1cccc(CNC(=O)c2cccc([C@H](C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)c1 1857630831 HPLZFRVAJUDTTQ-SFHVURJKSA-N 457.534 4.637 0 1 JJAF CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)[C@H](C(=O)NCCc1ccccc1)N2 1857745364 XNSGGLSXRWTRJE-JOCHJYFZSA-N 468.026 4.749 0 1 JJAF O=C(O)CC(C(=O)O)=C(CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)O 2356474455 SDWSBMKMILEYGK-UHFFFAOYSA-N 494.603 4.598 0 1 JJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 767788 KUCSBGIEFYHSJR-VWNXMTODSA-N 495.373 4.875 0 1 JJAF 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4.977 0 1 JJAF COc1cc2c(cc1OC)[C@H]1C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@@H](CC(C)C)CN1CC2 587394787 JNYWESJYUMZFQT-KPJDJKPDSA-N 464.606 4.964 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCCC1OCCO1)([C@H]1CCCN1C(=O)OC(C)(C)C)O2 587400852 RKUMFCMWBRQQSO-QFQXNSOFSA-N 474.598 4.614 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnc4ccccc34)c(=O)c3ccccc23)c(O)c1 587664165 BWMBYIKEYFIHQO-UHFFFAOYSA-N 464.525 4.852 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)c3c(c2)OCCO3)N1 587679471 FKEXJJKXALUQPD-XYZCENFISA-N 457.137 4.746 0 1 JJAF COc1cc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl 587691393 FLSZUFLLTINJRQ-BIBXISHDSA-N 456.739 4.893 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)N1 587759756 MPFBTDOABXNZLJ-SZNDQCEHSA-N 493.421 4.980 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587765731 DCPLXZCNJVRJAS-KKAKJJSRSA-N 499.421 4.528 0 1 JJAF Cc1cc(C)cc([C@]2(/C=C3\NC(=O)CS3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587859597 XMZTVFQFENFCPD-MDFFJAEOSA-N 461.400 4.687 0 1 JJAF CS(=O)(=O)c1cccc(N2CCN(Cc3ccc(C(F)(F)F)nc3)[C@@H](c3ccccc3)C2)c1 653887480 CTCGRQVHZGKQJF-JOCHJYFZSA-N 475.536 4.567 0 1 JJAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962623313 CSIZMJHPYZDUJD-PZGXJGMVSA-N 469.585 4.566 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)CC(=O)c1ccsc1 963072043 NTIKRYWNMWJQJA-CUVVAGTFSA-N 498.601 4.715 0 1 JJAF C[C@@]1(c2ccc(-n3cccn3)c(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174986 GMJDPLHDGDAYGX-PXNSSMCTSA-N 453.823 4.546 0 1 JJAF Cc1cccc2c1[C@@]1(CCN(Cc3ccccc3)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841690 QSHCBMVMYALPQD-AMGIVPHBSA-N 450.579 4.733 0 1 JJAF CCOc1cc(=O)n(C)cc1-c1cc(NCc2cncn2C)ccc1Oc1ccc(F)cc1F 1772604610 LGBQZPVJJGDTCR-UHFFFAOYSA-N 466.488 4.867 0 1 JJAF CN(C)CCOc1ccc([C@@]2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772656985 OVMAUAKWDNZBTI-MUUNZHRXSA-N 490.579 4.686 0 1 JJAF CC(=O)N1CC2(C1)CC(O)(c1cc(C)c3nc(C)[nH]c(=N[C@H](C)c4cccc(C(F)(F)F)c4)c3c1)C2 1857546450 SSOXMTMBJVDCDM-MRXNPFEDSA-N 498.549 4.690 0 1 JJAF COc1cc(C(c2c(N)c3ccccc3oc2=O)c2c(N)c3ccccc3oc2=O)cc(Cl)c1O 1857581524 CGYKXQOSYSNWAA-UHFFFAOYSA-N 490.899 4.612 0 1 JJAF COc1ccc(C2=N[C@@H](c3ccc(OC)c(OC)c3)[C@@H](c3ccc(OC)c(OC)c3)N2)cc1OC 1857583839 YVCCFPDGZHXPNB-WMPKNSHKSA-N 478.545 4.571 0 1 JJAF CNC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(OC)cc2)c1=O 1857634829 POTXYOXQNBAADP-UHFFFAOYSA-N 499.611 4.573 0 1 JJAF CCOc1ccc(OCC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1 1857636524 ZWFKDPYYGMCAES-HSZRJFAPSA-N 472.029 4.862 0 1 JJAF CCn1c2ccccc2c2cc(C(=O)Nc3cccnc3NCCCN3CCOCC3)ccc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c1ccc(NC(=O)C(C)(C)n2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)cn2)cc1 205222865 KMNUTKDDPLMWQB-UHFFFAOYSA-N 464.566 4.581 0 3 JJAF O=C(NCCCN1CCCC1=O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)cc1F 2482605 DHJOTRZFMPXCAR-UHFFFAOYSA-N 459.880 4.683 0 1 JJAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 4045085 YWJPIMJCSLYFPB-JWFGRAFASA-N 461.537 4.870 0 1 JJAF CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nn3cc(-c4ccccc4)nc3s2)cc1 9493180 LUPBBOOHEKZIHQ-UHFFFAOYSA-N 489.582 4.535 0 1 JJAF CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1 13472335 UVJDRLQYFHNJIK-UHFFFAOYSA-N 457.281 4.705 0 1 JJAF CO[C@H]1[C@H](c2c3c(c(O)c4c2O[C@@H](c2ccc(O)cc2)CC4=O)C=CC(C)(C)O3)OC1(C)C 14963523 YNPMOVGGQKFPCZ-CQLNOVPUSA-N 452.503 4.853 0 1 JJAF Oc1cc(O)cc(Oc2c(Oc3c(O)cc(O)cc3O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1 15149368 WYQMJNVMBAQVFD-UHFFFAOYSA-N 496.380 4.814 0 1 JJAF biogenic,in-vitro Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCN(C)CC4)sc4ncnc(N)c34)cc2)c1 22935113 PHWICBBDBJYOQR-UHFFFAOYSA-N 487.633 4.640 0 1 JJAF CC[C@H](c1nc(=O)c2ccccc2[nH]1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H](C)C1 38217320 ZWQVXABSDXMJGG-FQRUVTKNSA-N 466.585 4.888 0 1 JJAF CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(Br)c2)n3C)ccn1 40394282 QAJOXJZSGDUPMT-UHFFFAOYSA-N 452.312 4.626 0 1 JJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1 53022980 ZKTYESLPEFGZHH-XMMPIXPASA-N 479.600 4.601 0 1 JJAF C[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/C[C@](C)(O)CC1CCCCC1 59784502 VDUNEFVYKGXIEE-PEYYYKADSA-N 468.641 4.810 0 1 JJAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)n1 72170973 WPHZOIZYQLGZMR-QFIPXVFZSA-N 478.545 4.863 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82083300 UYDYJQGXGXBRLT-KRWDZBQOSA-N 465.063 4.600 0 1 JJAF C[C@@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2CC[C@@H]1CCCN1C)c1ccccc1 82187866 IJYOTELYGJDHPL-UGKGYDQZSA-N 456.594 4.899 0 1 JJAF COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(=O)c1ccc(OC)cc1 85995010 ZKZZSWDOUMIDBO-UHFFFAOYSA-N 457.482 4.911 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)CC1CC1 95678477 LKZZFECXVBIFRU-ISCCLHIJSA-N 489.660 4.545 0 1 JJAF CC1(C)CCN(C2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c21 101668344 VCUKLUXLHVYSAD-YEIZQEJRSA-N 473.539 4.954 0 1 JJAF Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccncc4)cc3)c(Cl)cnc2[nH]1 103275405 ZBCLLHNIOJFNHN-UHFFFAOYSA-N 459.897 4.760 0 1 JJAF O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)N[C@@H](c5ccccn5)C5CC5)cc34)cc2)CC1 147965766 GXKIHPXGVQZMIN-MUUNZHRXSA-N 495.583 4.506 0 1 JJAF CN1CCN(CCCC(=O)O[C@@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 195448881 WYGCTGIFKJHZIM-KVSLOUQESA-N 489.704 4.608 0 1 JJAF C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC1 253994484 COJQUQBFOGVUBH-UHFFFAOYSA-N 472.589 4.965 0 1 JJAF CC(C)[C@@H](C)c1[nH]c2ccc(-c3ccccc3)cc2c1CC(P(=O)(O)O)P(=O)(O)O 299866605 PCZFJEHMSDBRJQ-CQSZACIVSA-N 451.396 4.818 0 1 JJAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1 586885274 BRMVIUUNZCIVGK-KMRXNPHXSA-N 497.643 4.708 0 1 JJAF O=C(O)c1cc(Br)cc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c12 586915012 FKGFBIGJJAPWQZ-UHFFFAOYSA-N 453.248 4.792 0 1 JJAF NC(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc12 586948498 HGJYFHFXUIDMBP-UHFFFAOYSA-N 484.537 4.922 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc2c1 587078112 HXVCLGUMKIZNMU-UHFFFAOYSA-N 474.970 4.789 0 1 JJAF CCCOc1cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2cc1Br 587112684 LTWBEFZJHKGFKN-UHFFFAOYSA-N 481.276 4.835 0 1 JJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cccc(Br)c2[nH]1 587166896 DDVJGZSXAUNYNQ-UHFFFAOYSA-N 452.330 4.994 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCN(C(=O)OCc1ccccc1)CC2 587593545 KEHUVJOOYNVTKG-YIXXDRMTSA-N 459.498 4.915 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587608502 RIDQNZMOMZBDSK-IGKIAQTJSA-N 493.581 4.690 0 1 JJAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(I)c1O 587736591 BDRYDTLKTAMEKM-VPTHRUTESA-N 492.126 4.531 0 1 JJAF Cc1ccc([C@]2(c3ccc(CC(=O)O)n3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587753482 JFWKMPZBBUUSID-IZHWHUGBSA-N 471.370 4.688 0 1 JJAF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587848811 YCESKNGCLAPCCK-WIUDPPPLSA-N 462.388 4.873 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1nc(C)c(Br)c1C 587864965 WZDKMWUHWXQIPM-UHFFFAOYSA-N 471.277 4.884 0 1 JJAF COC(=O)c1cccc(OCCOc2cccc([C@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)c2)c1 962765272 MTNSLKHMZAZPNS-BJKOFHAPSA-N 499.485 4.666 0 1 JJAF Cn1cnc2cccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccc(Cl)cc3)c21 963029251 UJOJSTYDLGTHBD-WIOPSUGQSA-N 484.943 4.949 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(C[C@H](C)NC(=O)OC(C)(C)C)N(C(=O)c1ccccc1N)CC2 963138190 IQUVKBXDTWIEQU-CBZJRKILSA-N 483.609 4.503 0 1 JJAF COc1ccc2[nH]c3c(c2c1)CC[C@]1(C3)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179617 MMLKYLVONIJQKR-DENIHFKCSA-N 464.871 4.832 0 1 JJAF CC(C)(C)OC(=O)N[C@H](C[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(F)(F)F 963188384 MLQNNPXMFYIXPA-HZSPNIEDSA-N 490.828 4.845 0 1 JJAF O=C(Nc1cccc(CN2CC[C@H](C(=O)NC3CCCCC3)C2)c1)c1cccc(C(F)(F)F)n1 1772648964 DQXPNQLXLLPTHQ-SFHVURJKSA-N 474.527 4.624 0 1 JJAF Cc1cccc2nc(SCc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)n(C)c(=O)c12 1857544479 CMXJTAFOFRRWMJ-CCEZHUSRSA-N 456.571 4.768 0 1 JJAF COc1cc(N[C@@H](C)CCCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ncccc2c1 1857631843 VFHKCRXWEUXZMO-ZGKFYVQTSA-N 479.577 4.679 0 1 JJAF CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)O1 1857747658 DERULDCTYFJVDG-IDPZRHLESA-N 479.617 4.795 0 1 JJAF COC(=O)[C@H](C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356805454 ZTPKUTVKSSKYSQ-LNDHXHGKSA-N 462.671 4.916 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4081675 GICJAGOPEXUXJM-SONWIMMPSA-N 464.949 4.680 0 1 JJAF CCOCCN(C)CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 13781674 YTQSLBWDJWCDNE-HSZRJFAPSA-N 450.689 4.920 0 1 JJAF Cc1cc(S[C@@H]2C(=O)C[C@@](CCc3csc(N)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 13863302 NTMPKRLXHJNURV-BWKNWUBXSA-N 490.691 4.828 0 1 JJAF COC(=O)[C@@H](Oc1nc(OC)cc(OC)n1)[C@@](C)(Oc1ccc(C(C)C)cc1)c1ccccc1 26258317 GJGNTDZVUULBFL-BVAGGSTKSA-N 466.534 4.532 0 1 JJAF COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC 27108730 VVIOFNLYMYRTDZ-UHFFFAOYSA-N 468.590 4.998 0 1 JJAF O=C(Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cn1)c1ccc(-n2ccccc2=O)cc1 29047124 XSBLTNXFDBYJJY-UHFFFAOYSA-N 478.430 4.756 0 1 JJAF Cc1c(C(=O)N(C)CCc2ccccc2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12 29126982 PLYULNVAQNVGLF-RTBURBONSA-N 468.619 4.723 0 1 JJAF CC(=O)Nc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1 34000306 VKAFRUIKWMVLKM-UHFFFAOYSA-N 472.524 4.821 0 1 JJAF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 58563749 NVTCCXAGHLOJEN-KDOFPFPSSA-N 478.376 4.553 0 1 JJAF Nc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82075260 AUCZSCXNKKLSLM-JOCHJYFZSA-N 491.016 4.703 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCc2ccccn2)cc1 82178333 JNLSOQOJQYQXGG-UHFFFAOYSA-N 464.529 4.530 0 1 JJAF CCCCC[C@@H](OC(C)=O)C1([C@H](CCc2ccc(O)c(OC)c2)OC(=O)CNC)CCCC1 85596867 OTVSZUGSJRMJKZ-RPWUZVMVSA-N 463.615 4.537 0 1 JJAF biogenic,in-vitro O=S(=O)(NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)c1cccs1 88261027 TXSXVEIGEWJQGO-RPWUZVMVSA-N 452.645 4.573 0 1 JJAF NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 95552055 UUKFVUOPQKDXFC-QHCPKHFHSA-N 468.446 4.856 0 1 JJAF COc1ccccc1CN1CCC[C@@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1 114099783 PZBOTEPSAITNQM-XMMPIXPASA-N 466.622 4.753 0 1 JJAF O=C(Nc1cccc(Br)n1)Nc1cccc2c1[C@H]1CC3(CCN1C2=O)SCCS3 118083715 AVZKRJVTGGSNJW-CQSZACIVSA-N 491.436 4.955 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1ncnc2cnc(N3CCCC3)nc12 148227112 RYUVTIGSZUQCER-UHFFFAOYSA-N 494.481 4.738 0 1 JJAF CC/C=C/[C@H]1C/C=C/C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C\C[C@@H](C)/C=C\C=C(C)\C=C/C(=O)O1 169358205 OYPWVSHNWVXFOC-GRFVZPCRSA-N 456.623 4.740 0 1 JJAF C[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1 213416278 YXFLQXXMKGQVQR-APTRMMRNSA-N 452.595 4.509 0 1 JJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 261145793 NUUCRVJEHQBAKP-KVZUQPSSSA-N 491.669 4.860 0 1 JJAF C[C@@H](CN1C[C@H]2CC[C@H]1C2)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 299810790 GWWFGFGSTXCAIL-WZTLGTBRSA-N 461.450 4.768 0 1 JJAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)CC[C@H]2CN1C(=O)OC 587098369 UCJVBASPNCXECO-AQKFKSFVSA-N 484.552 4.804 0 1 JJAF COc1ccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2c1 587129477 LHXLFFHBNQUBDE-UHFFFAOYSA-N 463.492 4.888 0 1 JJAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344510 GWIHKAQJOXVFTI-KCWPFWIISA-N 473.456 4.917 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(C)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558449 SHYHCJJVBAPQAO-CJFMBICVSA-N 472.415 4.928 0 1 JJAF O=C(O)c1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587608299 KVHITZCZOQGWPK-FIPFOOKPSA-N 464.429 4.540 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c[nH]c3ccc(Br)cc3c2=O)N1 587679995 GKFLAZDZAWLHDG-CFMSYZGJSA-N 480.175 4.990 0 1 JJAF CCCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587686888 UCJAWIGJJATBBZ-PRWKNARSSA-N 482.191 4.885 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(/C=C/C(=O)O)=COc1ccc(Cl)cc12 587698316 NURVRKZENWSSMJ-XCMMVBTOSA-N 464.718 4.937 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](NC(=O)C(F)(F)F)c3ccsc32)N1 587709343 LDMQWZKUKQUXRJ-SVAVSCMSSA-N 463.294 4.551 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(I)ccc2N)N1 587740509 XQKZXNWMANTCAL-HUTHGQBESA-N 475.143 4.573 0 1 JJAF COCOc1ccccc1[C@@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587774201 TXELYUFWVFXEHR-IQMFZBJNSA-N 457.343 4.792 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)N1 587850660 RJWUWFWTUQTKMB-MCMMXHMISA-N 475.383 4.677 0 1 JJAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)[C@@]12N[C@@H](CC)Cc1c2[nH]c2ccccc12 962945628 IZMLJJQYSZTKQS-QXFFETOOSA-N 469.626 4.744 0 1 JJAF CCOC(=O)CCCC[C@]1(c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964983 KJEBGYPCPAEAKF-WZONZLPQSA-N 469.887 4.723 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CCC(=O)O)c1cccc2ccccc12 963132412 BHNJKSTYYDCVKQ-CLOONOSVSA-N 482.558 4.651 0 1 JJAF Cc1cc(F)cc([C@]2(c3ccc(I)cc3)NCCc3ccc(O)cc32)c1 963344119 YTTDGYQCWDJSGG-QFIPXVFZSA-N 459.302 4.882 0 1 JJAF Cc1cc2c(cc1O)[C@@](C(=O)c1ccc(Cl)cc1)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963507015 HFXFJHUROHXJLB-GBXCKJPGSA-N 456.325 4.733 0 1 JJAF CC(=O)Oc1ccc([C@]2(c3cc(Cl)cc(Cl)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963522006 DMRHKOBROHKOPC-SQJMNOBHSA-N 486.351 4.824 0 1 JJAF Cc1cccc2c1[C@@H](c1cn(CCC(N)=O)c3ccccc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863373 VCIKNHNBTWFCTN-NIYFSFCBSA-N 491.588 4.551 0 1 JJAF Cc1ccc(N2Cc3c(ncnc3N3CCC[C@H](C(=O)NCc4cccc(C(F)(F)F)c4)C3)N2)cc1 1772632285 ZLIGGJHWRRMFRJ-IBGZPJMESA-N 496.537 4.684 0 1 JJAF Nc1ncnn2c(-c3cccc(C(=O)N4CCCC4)c3)cc(-c3ccnn3C3CCCCC3)c12 1857552033 RGEPZKSSSWMWBO-UHFFFAOYSA-N 455.566 4.583 0 1 JJAF Cc1ccc(S(=O)(=O)N(C)C(=O)N[C@H](C)c2cc(C)ccc2OCc2ccccc2)cc1 1857633292 FUWQPHHCVICKDJ-HXUWFJFHSA-N 452.576 4.974 0 1 JJAF CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1 1857647443 BPTUPQMUDBGINK-YBFXNURJSA-N 483.933 4.712 0 1 JJAF CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CC(C)(C)NC(C)(C)C2)C1=O 4489263 RLRCKHHYPDUBFI-QHCPKHFHSA-N 481.637 4.738 0 3 JJAF CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2COC(=O)c2ccccc2)c1C 13820764 VCOUAFGUCLGZAE-JGCGQSQUSA-N 465.600 4.974 0 1 JJAF CC(=O)O[C@@H](C)CCCCCCCCC[C@@H](Cc1cc(O)cc(O)c1C(=O)O)OC(C)=O 15117866 UMPYSWIBHHFTJZ-KKSFZXQISA-N 452.544 4.733 0 1 JJAF biogenic Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12 29128017 AQASXWPGMKSLKN-UHFFFAOYSA-N 456.590 4.816 0 1 JJAF CO[C@@H]1CN(C[C@@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21 29129085 LZBZURMZSQMQEB-KPGYKUMBSA-N 474.649 4.924 0 1 JJAF CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O 34252194 DFTIVEDQZSJGFD-SANMLTNESA-N 477.649 4.843 0 1 JJAF CC(C)C[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O 34820226 OIBFKVIPSHZNFL-NRFANRHFSA-N 452.530 4.812 0 1 JJAF COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1Br 38348274 JEZVWAQXXDFILV-UHFFFAOYSA-N 481.799 4.545 0 1 JJAF CCN(CC)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 40847516 LXSACJAINAFXRF-RTBURBONSA-N 464.536 4.616 0 1 JJAF Cc1ccc([C@H](c2ccccc2Cl)N2[C@H]3CC[C@@H]2CC(O)([C@@H]2CCNC2=O)C3)c(Cl)c1 40977061 ZVWINNTVUYULMY-QVIYIFBFSA-N 459.417 4.885 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@H]2[C@H]1O 42887763 QZBVMCYMCAADTG-XJHLJSHASA-N 474.682 4.785 0 1 JJAF CC(C)(C)NC(=O)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72110174 UBOJZLRKEYASPJ-PKTZIBPZSA-N 481.552 4.769 0 1 JJAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3F)c12 73161067 ONFGXBXETBWLEV-PXNMLYILSA-N 465.485 4.953 0 1 JJAF Fc1cccc(CNc2ncnc3c2nc(CCc2ccccc2)n3CCN2CCCCC2)c1 82184552 FLFJBGZHINBCCL-UHFFFAOYSA-N 458.585 4.849 0 1 JJAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CCC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260707 ZLCLKVXUJZGZFX-XUZZJYLKSA-N 497.488 4.692 0 1 JJAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95679547 QSOWRIJEXJJTJS-NOMHHCBYSA-N 499.696 4.812 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696126 ISUPSOOWBJINCB-JWQCQUIFSA-N 492.597 4.724 0 1 JJAF COC(=O)C1=CCC[C@@H]1C1=C(C)C2=Cc3c(C)c([C@H]4CCC=C4C(=O)OC)c(C)n3[B-](F)(F)[N+]2=C1C 195387389 DKESDYGEUHMTJD-OALUTQOASA-N 496.363 4.972 0 1 JJAF C[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]3(C)O[C@]4(CC[C@]3(C)[C@H]1CCC[C@]21CO1)COC(=O)C4 198432167 XQGYANBBQXYPGU-YOVANRTCSA-N 480.601 4.852 0 1 JJAF NC(=O)c1c(N)n(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3nc12 299832161 SEFCQYJFWUNMIM-UHFFFAOYSA-N 490.445 4.526 0 1 JJAF O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 474609472 QJGIKEDKMVPCFV-UHFFFAOYSA-N 495.067 4.891 0 1 JJAF FC(F)(F)Oc1cc(Br)c2[nH]c(CSc3nc(-c4cccnc4)no3)nc2c1 586966450 DRXGOAWKBFMIJN-UHFFFAOYSA-N 472.246 4.961 0 1 JJAF Cc1ccc2c3c(c4c(nc13)[C@@H]([C@]1(O)C(=O)Nc3ccccc31)OC(C)(C)C4)-c1ccccc1C2=O 587095949 DDPLZMXHEOBWPI-FIBWVYCGSA-N 476.532 4.987 0 1 JJAF C[C@]1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C=C(c2ccccc2F)NO1 587157065 RRPUEOLUZKOOPB-HSZRJFAPSA-N 484.940 4.947 0 1 JJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587204554 ZTPUHSOMUHBCJP-CQSZACIVSA-N 486.244 4.786 0 1 JJAF CCOC(=O)C[C@@]1(COCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351914 NMWRKRZVVARLGA-BDYUSTAISA-N 464.489 4.799 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1nc3ccccc3n1Cc1ccon1)O2 587392226 XNVIRSIFNZHLSV-MHZLTWQESA-N 450.498 4.872 0 1 JJAF O=C1C[C@@H](c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)Oc2c1ccc1c2CCCC1 587517659 RSBKDHVGUCGZPY-SANMLTNESA-N 467.521 4.947 0 1 JJAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587518554 LCGLVPGAZCRHFZ-QFQXNSOFSA-N 457.567 4.622 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1COC1CCN(C(=O)OCc2ccccc2)CC1 587584378 XEVAOZXPWXBHOU-RPBOFIJWSA-N 489.524 4.540 0 1 JJAF CCOC(=O)C1(c2ccncc2)CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586530 KMHVUORMUABHII-CFSFKAJLSA-N 459.498 4.563 0 1 JJAF CCOc1ccccc1C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587667390 LKXNIWHXGYBOFU-UHFFFAOYSA-N 457.530 4.703 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3[nH]cc(I)c3c2)N1 587735293 VOLMGBFDWKAVJB-PWJLMRLQSA-N 486.126 4.693 0 1 JJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587747458 QTDHTJJKJZOWOS-RKNYENMMSA-N 451.339 4.849 0 1 JJAF CC(C)OC(=O)N1CCC(n2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)CC1 587760355 PJFMDQQZFWGUBJ-LHSJRXKWSA-N 479.394 4.590 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587832982 LQPFYDIYTGKDOR-SJODRWRQSA-N 478.402 4.529 0 1 JJAF C[C@@H](Oc1ccc(Br)cc1[C@H]1c2ccsc2CCN1Cc1cccn1C)C(=O)O 962401992 YBVHVCXMEYHWNR-SPLOXXLWSA-N 475.408 4.849 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(Cl)cc2F)(c2ccccc2CN2CC=CC2)N1 962906547 YNYOAMJIVWMDCU-IGKIAQTJSA-N 480.942 4.881 0 1 JJAF COc1cccc(Br)c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925855 RDLNSFJPTBABIF-SIKLNZKXSA-N 470.319 4.644 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(Cl)c1)c1ccccn1 963133696 CBJSCOIRDDBBLA-SBUREZEXSA-N 471.966 4.730 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CCCCCC(=O)O)c1ccccc1 963136320 FEGIXSTXDQYXDS-KOSHJBKYSA-N 474.579 4.668 0 1 JJAF Cc1cc(C)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1C(=O)O 963441141 ASOVJAPLZOBUJC-UKILVPOCSA-N 468.509 4.724 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccc(CSC)o1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778785 UBGHOGHGPXHBAS-VWLOTQADSA-N 490.581 4.998 0 1 JJAF CCOc1ccc(-c2csc(Nc3ccc(-c4noc(C[C@@H]5CCCN5C(=N)N)n4)cc3)n2)cc1 1772598435 HFFGGDSWLKYLMY-IBGZPJMESA-N 489.605 4.903 0 1 JJAF CCCN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21 1857617153 KOKURWDRPMDKAC-ZAMGYDSWSA-N 470.360 4.579 0 1 JJAF CCN(CC)CCNC(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857638143 MKEADHZXHJTRHV-GCVULNGISA-N 468.638 4.985 0 1 JJAF CC(=CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@H]4CC[C@@]12C 2356512599 ZEUZPNRYEDEMBZ-TZNQKUMMSA-N 490.725 4.809 0 1 JJAF C[C@@H]1CC(=O)[C@H](OC(=O)c2ccoc2)[C@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]12OC3(C)C 2356611653 DYIRRWCRTYGSEE-NMRKYPJQSA-N 466.530 4.603 0 1 JJAF CC1=C[C@H]2[C@H](CC[C@@H](C)[C@H]2O)[C@]2(C)C(=O)O[C@H](C)CCCC=C(C(=O)O)[C@H](O)[C@@H](C)C=CC=C[C@H]12 2356628235 LWPAZPOZBPFAAE-SMTNMIOUSA-N 486.649 4.828 0 1 JJAF Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@H]43)cc2)cc1 12582835 HUHRVJNGMGWGMI-XTEPFMGCSA-N 483.612 4.793 0 3 JJAF COc1ccc(N[C@@H]2Oc3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2C)OCO4)cc1 1644282 XWPTTYCGUZLNFK-XFOPFIHFSA-N 465.502 4.745 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 2487905 OMDAMIMTCZWNJW-HYBUGGRVSA-N 498.595 4.516 0 1 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2OC)cc1OC 4081745 LFXMVSYWAOENPB-RSXGOPAZSA-N 494.975 4.817 0 1 JJAF CCN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12 10007590 ZEPVKDYIVFBXQS-MIUCGUHXSA-N 454.570 4.976 0 1 JJAF COc1cc2oc3c(c(=O)c2c(O)c1/C=C/C(C)C)C[C@@H](C(C)(C)O)Oc1cc(O)ccc1-3 13385477 PEZAKJUGIDWOSG-PVHVJQTOSA-N 452.503 4.623 0 1 JJAF CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1 13828081 WFUYLNHWUYWMHN-UHFFFAOYSA-N 466.545 4.983 0 1 JJAF CN(C)CCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28240607 XKWQQRAELCFIKN-VWLOTQADSA-N 454.549 4.664 0 1 JJAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(Cl)cc2Cl)n2nccc2N1 34358633 JCIJVBFHGLAUBJ-QHCPKHFHSA-N 486.378 4.967 0 1 JJAF Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(CF)c(C)s3)n2)n1 45324687 BHHGCAUKPABREW-UHFFFAOYSA-N 459.616 4.760 0 1 JJAF CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1 49808514 BJJGHIOXERFROQ-OAQYLSRUSA-N 470.616 4.753 0 1 JJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2Cl)c1 66104531 SGYVANQNHBGWFO-UHFFFAOYSA-N 481.940 4.636 0 1 JJAF Cc1cccc(/C=C/S(=O)(=O)Nc2cccc(-c3nnn(Cc4cccc(Cl)c4)n3)c2)c1 72180436 ZGLKGULLKHYKGM-VAWYXSNFSA-N 465.966 4.763 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82069019 JRXKCDFMYBXWOT-MRXNPFEDSA-N 458.358 4.713 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198344 MHXZLGNDSMWXEH-RCZVLFRGSA-N 491.563 4.729 0 1 JJAF O=C1N[C@@H]2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)[C@@H]2N1 89469572 PLGWUMURZLHGNO-DSNGMDLFSA-N 479.650 4.559 0 1 JJAF COc1cc(/C=C2\CCCN3C(=O)[C@@H](c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1 95573290 ZVQADJZRUKIVDU-NYRBYKDPSA-N 464.472 4.558 0 1 JJAF O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1 95576056 QTLBMNJSLGONIJ-ZMMOYELXSA-N 489.399 4.757 0 1 JJAF COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H]2CC[C@H](O)CC2)c1 100079611 MQODTQGAXIVAQR-BGYRXZFFSA-N 456.587 4.835 0 1 JJAF NCCO[P@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 102190957 MUJGIVXHPSNEKN-OBLMWKTISA-N 487.618 4.505 0 1 JJAF CCO[C@@H](Cc1ccc(OC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c1)C(=O)O 114959481 WOWLTEMGRCOGNX-NRFANRHFSA-N 457.523 4.522 0 1 JJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCCN1C(=O)Nc1ccccc1 205482859 KMNREWMZOIRBLI-FAHANXHHSA-N 461.606 4.920 0 1 JJAF CC(C)C(=O)Nc1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1 221945534 QZUXEFURRXBMQG-UHFFFAOYSA-N 478.597 4.546 0 1 JJAF CCOc1ccc2cccnc2c1C(=O)N1C[C@H]2C[C@H](Nc3ccc(C(F)(F)F)cn3)[C@H]1C2 261174483 UODSZXVZFBKAGJ-JCGIZDLHSA-N 456.468 4.762 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1 299874098 AVDMBMASDXZYKC-GYKCLYDNSA-N 453.535 4.721 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(Cl)cnc2NCCO)cc1 474602353 BASDMFKCAMMQKA-UHFFFAOYSA-N 495.432 4.953 0 1 JJAF O=C(Nc1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1)c1ccc(Br)cc1 586986657 ZCPMLMNZIIMQDE-UHFFFAOYSA-N 458.366 4.612 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccnc(Br)c3[nH]1)N2 587032936 WDQXFFWHJLBCLD-NJQKBMNKSA-N 450.387 4.847 0 1 JJAF C[C@@]1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C=C(c2ccccc2F)NO1 587157066 RRPUEOLUZKOOPB-QHCPKHFHSA-N 484.940 4.947 0 1 JJAF O=S(=O)(Nc1cc(-c2nc3cc(Br)ncc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171811 WOEXXYSNKPXAHO-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc3cccc1c23 587209724 TYNXQNIRWSAXFM-GOSISDBHSA-N 470.550 4.571 0 1 JJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nc(-c2ccccn2)nc2c1CCC2 587657306 UCIYEVHRWTXBHG-UHFFFAOYSA-N 453.452 4.672 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2N2CCOCC2)N1 587676864 GHZHZMUXWXUREK-MPBGBICISA-N 484.207 4.811 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587703561 QTGXNHUKIFGYNN-XUSGNXJCSA-N 468.750 4.542 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)cc2F)N1 587736736 BRMQZDQXMFPLOC-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587765888 UVZQJONQQHXIOU-PIGZYNQJSA-N 461.335 4.740 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1COc1ccc(CC(=O)O)cc12 587836151 RUXQNVCIZNSZPN-PWECECGKSA-N 482.349 4.934 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cnn(-c2ccc(F)cc2)c1N 587855783 RSKZETQMLABITG-UHFFFAOYSA-N 460.296 4.851 0 1 JJAF c1ccc(N2CCN(CCNC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)CC3)CC2)nc1 618009990 MYCNWMDOAMQWLK-UHFFFAOYSA-N 480.660 4.611 0 1 JJAF CN(C)C12C[C@H](c3ccccc3)C(CN(C(=O)CCN3CCCCC3)C1)[C@@H](c1ccccc1)C2 653890346 ZMSRVGJRVURMFL-IHILWJIMSA-N 459.678 4.983 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(C=C(NN(C)c3ccc(C(F)(F)F)cn3)CCC1)N(C)[C@@H](C)C2 962561748 DXJGWHLXMWNLEW-UPCLLVRISA-N 476.543 4.898 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(CCC3=C1COCO3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962667018 BHZGYVXDCIMVKA-DEOSSOPVSA-N 475.463 4.669 0 1 JJAF CC(=O)c1cc2c(nc1C)Oc1ccccc1[C@@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962673609 UYTWHOFWWUVYCW-WDYNHAJCSA-N 479.536 4.637 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](C1(NC(=O)OC(C)(C)C)CC1)N2C(=O)OC(C)(C)C 962709306 MXJMIGWWAMOVLU-AFMDSPMNSA-N 490.572 4.575 0 1 JJAF COc1ccc(Br)cc1[C@@]1(c2ccccc2C)NCCc2ccc(C(=O)N(C)C)cc21 962926300 AVJIXQLBIBKNRF-SANMLTNESA-N 479.418 4.906 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CS[C@H](C(C)(C)C)C2 963061826 FVHVSOJGWPHTJQ-RNVDEAKXSA-N 488.650 4.912 0 1 JJAF CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963134232 DGLCFWKYAGFZFR-RCCFBDPRSA-N 489.594 4.697 0 1 JJAF COc1ccc(-c2coc3cc(OCCCSC(=S)N4CCN(C)CC4)ccc3c2=O)cc1 1772576772 RLWJTCBYQAKTMI-UHFFFAOYSA-N 484.643 4.503 0 1 JJAF CCC[C@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(CC)c2c1 1857592131 MIMHUWNBWDKIBT-QHCPKHFHSA-N 493.554 4.509 0 1 JJAF Cc1nc2ccc([C@]3(O)CC[C@@H](O)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2F)[nH]1 1857601525 JBJQVINNHLYPLR-SVLHDBBDSA-N 463.475 4.814 0 1 JJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)F)cc21 1857603779 CYYDHWMEAKKNCL-UHFFFAOYSA-N 453.464 4.633 0 1 JJAF CC(C)c1ccccc1-c1cnc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C 1857606417 JMVBHIAGQKWGSI-UHFFFAOYSA-N 477.992 4.512 0 1 JJAF FC(F)(F)COc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 1857648198 WHMPVBWIYHEQGL-UHFFFAOYSA-N 468.361 4.738 0 1 JJAF COC(=O)[C@](C)(O)[C@](O)(C[C@@H](C)CCC=C(C)CCC=C(C)CCCc1ccoc1)C(=O)OC 2356505586 JKWBGEZEBFVNFX-CAVYSCNFSA-N 478.626 4.910 0 1 JJAF COc1ccc(C(=O)[C@H]2CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1 20599555 ODSCDQNPGKQODT-HNNXBMFYSA-N 450.004 4.509 0 3 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCc2ccccc2OC)cc1 771616 FZQBXFSKXFEYKT-BDYUSTAISA-N 474.557 4.901 0 1 JJAF C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2726717 OCFBNFDPIAVFKT-RXFWQSSRSA-N 459.933 4.646 0 1 JJAF biogenic COc1ccc2nccc([C@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1 3948850 CUWYXEKZVGDQDJ-AREMUKBSSA-N 456.546 4.883 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4296818 KYNYIVSGQQZZAA-ZWSUVBHBSA-N 482.939 4.819 0 1 JJAF CC1=C[C@@H]2[C@H](CC[C@H](C)[C@H]2O)[C@@]2(C)C(=O)O[C@H](C)CCC/C=C(\C(=O)O)[C@H](O)[C@@H](C)/C=C/C=C/[C@@H]12 14113500 LWPAZPOZBPFAAE-WSQSGNSCSA-N 486.649 4.828 0 1 JJAF in-vitro Cc1ccc2nc3c(n2c1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3 29127381 NSOOFJHAXVGHFH-UHFFFAOYSA-N 497.672 4.878 0 1 JJAF N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1 29474579 ZSGVNBVMZBRWIM-UHFFFAOYSA-N 478.346 4.805 0 1 JJAF Fc1cccc(COc2ccc(-n3ccc4c(NCCCn5ccnc5)ncnc43)cc2Cl)n1 45201644 TZDVZUWKZNPKDH-UHFFFAOYSA-N 477.931 4.886 0 1 JJAF COc1cc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c2c(c1)[C@H](C)CN2C(=O)OC(C)(C)C 45228029 VOJSMALPGFTGOT-GOSISDBHSA-N 492.620 4.987 0 1 JJAF COc1ccc(CN2CCCN(C)CC2)cc1OCC[C@@H]1CCCCN1C(=O)/C=C/c1cccs1 45336170 KJXOULSDKGZLQA-YKATVRGKSA-N 497.705 4.758 0 1 JJAF CCCCOc1cc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60327082 LEBSKWHJIWIROM-CQSZACIVSA-N 490.519 4.815 0 1 JJAF COC[C@H](C)Oc1cc(O[C@@H](C)CC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71340636 XYTCRVIXTVTNCT-IRXDYDNUSA-N 456.539 4.793 0 1 JJAF O=C(NC1CC1)c1ccc(-c2cnc3c([S@@](=O)CC(F)(F)F)nc(-c4ccccc4)cn23)cc1 72316964 KKWZOPRWHNFKJL-UUWRZZSWSA-N 484.503 4.625 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2ccccc2)c(-c2ccccc2F)n1 82159995 ZJQNQYTYVQWOJY-UHFFFAOYSA-N 472.520 4.842 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@H](C(N)=O)C4)nc3-c3ccccc3)s2)cc1 82162960 YQYWWWCNMQHGQS-IBGZPJMESA-N 471.586 4.644 0 1 JJAF O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1 95573164 ZGPMTEINYPKUKN-SFHVURJKSA-N 463.024 4.500 0 1 JJAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(Cl)c1Cl 95583494 XLMSJJASCLFBNY-UHFFFAOYSA-N 485.721 4.528 0 1 JJAF CN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1 96938531 RSTNGIHJBXKFBA-UHFFFAOYSA-N 491.989 4.939 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094312 VZULUSZHFLOJHY-SZPZYZBQSA-N 456.598 4.763 0 1 JJAF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(c2cccc(Cl)c2)CC1 103169455 RZQSDBUZMZKEOV-MDZDMXLPSA-N 469.976 4.950 0 1 JJAF O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)c(OCCCN3CCOCC3)c(O)c12 103271030 SIYNAUCOJLTSAF-UHFFFAOYSA-N 487.552 4.846 0 1 JJAF COc1cccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)c1 117512531 XICVVFDXUOCBKP-HNNXBMFYSA-N 484.478 4.919 0 1 JJAF Cc1cc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)c(C)cc1Br 142176091 FIKINUDKQLRESI-UHFFFAOYSA-N 470.367 4.807 0 1 JJAF CC(C)[C@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 169300550 AKLNTCAMXUXWIN-GQSCTRQFSA-N 452.407 4.808 0 1 JJAF CN(c1nc2cc(F)ccc2o1)[C@@H]1CCc2c(CC(=O)O)c3cc(OC(F)(F)F)ccc3n2C1 203541425 LUCSYCZTBFHLBO-CYBMUJFWSA-N 477.414 4.899 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1 299822363 QGRLEGRRTOCLPO-UHFFFAOYSA-N 454.496 4.671 0 1 JJAF N=c1[nH][nH]c(=NCc2c(Cl)cccc2Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1 473113567 JJFSNRUHVHGRHR-UHFFFAOYSA-N 451.758 4.735 0 1 JJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H](N1C(=O)c2ccccc2C1=O)CCC3 586987718 DCUIEWHQCBFRBY-OAHLLOKOSA-N 460.489 4.695 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c12 587015073 DPFKLLJCDVZHHB-UHFFFAOYSA-N 453.376 4.911 0 1 JJAF FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3nc4cc(CN5CCOCC5)ccc4[nH]3)n2n1 587120174 BBGNRNUXVILJIE-UHFFFAOYSA-N 478.478 4.791 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(F)cc1 587170335 ADKYWNGMZFIYQF-UHFFFAOYSA-N 481.734 4.981 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587177307 VABUOAZDXWCFNY-UHFFFAOYSA-N 451.310 4.795 0 1 JJAF CCCCOc1cc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587201852 CIXYTYUOHFBQAM-SFHVURJKSA-N 490.354 4.947 0 1 JJAF C[C@@]1(c2c[nH]c3ncc(Br)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548063 RTZGSDLOVCBJGG-AVRDEDQJSA-N 451.276 4.908 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575044 ADQPSWWMODPNJJ-KIVTUJJHSA-N 461.514 4.858 0 1 JJAF Cn1ccnc1[C@@]1(c2cc(S)nc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613689 PEBYHNJFCXCXEL-KCWPFWIISA-N 481.533 4.868 0 1 JJAF COc1ccc(-c2cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c3ccccc3n2)cc1OC 587652167 MNIHFDCAXPJBLA-UHFFFAOYSA-N 471.900 4.971 0 1 JJAF CCOc1ccc(-c2nn(-c3nccc(C(F)(F)F)n3)c(=O)c3ccccc23)cc1OCC 587669062 QRZPHKSPPOMKIZ-UHFFFAOYSA-N 456.424 4.659 0 1 JJAF Cc1cc(I)cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1N 587736677 BJTZHEABZYDDRN-YPMLDQLKSA-N 489.170 4.881 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)ccc2I)N1 587740549 YHHDMVGJXAHXED-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)N1 587761596 QEJUFZVXLGZONF-PUYAPDRXSA-N 457.343 4.557 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Cn1nc(C)c(Br)c1C 587867391 YAOGAZNTFVHZCN-JTQLQIEISA-N 486.292 4.525 0 1 JJAF O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(Cl)c1 653698645 UKNHWMIAOJCVSI-UHFFFAOYSA-N 463.043 4.819 0 1 JJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCCC[C@H]3CCO)nc12 653746398 JESHQJYUKOEMIP-NRFANRHFSA-N 471.609 4.892 0 1 JJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(N)(=O)=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)Cc1ccccc1 653916088 YSBWGDRABQEKLE-MTQMJBMOSA-N 473.679 4.758 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12NC1(CC1)Cc1ccc(Br)cc12 961618200 YCWUEROJUUSDTB-UKILVPOCSA-N 453.424 4.668 0 1 JJAF COc1ccc([S@](=O)C[C@]2(c3cc(C)c(O)c(C)c3)NCCc3ccc(F)c(C)c32)cc1 962370913 FNCLWTOYMXBEBT-HVIPQOSHSA-N 453.579 4.662 0 1 JJAF CC(=O)c1ccc2c(c1)[C@]1(CC[C@H](c3ccccc3)C[C@H]1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627722 LHOVVUMONMUFID-MSCFRCFQSA-N 478.589 4.626 0 1 JJAF NC1=C(c2ccccc2)[C@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962710583 LXJMSFAWNQHIBB-RDPSFJRHSA-N 454.423 4.528 0 1 JJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@]21CCCC=C1NNc1ccc2c(c1)OCCO2 962720171 ZVJNJTWRBMZPKS-AFMDSPMNSA-N 467.610 4.840 0 1 JJAF COc1cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OC(=O)c1ccccc1F 963061730 VFQVNMNPVCPXLS-VWLOTQADSA-N 458.489 4.845 0 1 JJAF COc1ccc(Br)c2c1[C@@]1(CC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963183126 PTZUQUGDGMZQEU-DJJJIMSYSA-N 490.703 4.919 0 1 JJAF CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1 1772605463 HHDJZPNFXJLNJK-HSZRJFAPSA-N 487.648 4.541 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Nc3nc4ccc(C)cc4s3)CC1)C2 1772623036 USDXPYQMJGBXBX-IBGZPJMESA-N 493.629 4.718 0 1 JJAF Cc1ccc2c(=O)n(C)c(SCc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)nc2c1 1857539791 UJWIKKDNZPRJAE-WYMLVPIESA-N 456.571 4.768 0 1 JJAF Cc1cc(C)cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)c1 1857597923 UKNHVDWVRXXYIE-UHFFFAOYSA-N 491.539 4.772 0 1 JJAF O=C(Cc1ccc(F)cc1)Nc1ccc(CC2=CC(=O)OC2=C(Br)Br)cc1 1857745995 JPHCVKFFTQTUTM-UHFFFAOYSA-N 495.142 4.992 0 1 JJAF CSc1ccc(/C=C2/C(C)=C([C@H](C)C(=O)NCCN3CCNCC3)c3cc(F)ccc32)cc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c5oc(C)cc(=O)c5C[C@H]4[C@@]3(C)CC[C@@H]2C1(C)C 2356721684 LZBXCRPVMLUQBA-SYBJBHBZSA-N 472.622 4.813 0 1 JJAF COc1ccc2nc(C[C@@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)O)[nH]c2c1 2356756096 SMFVPULHZKWYMF-DLBZAZTESA-N 461.484 4.746 0 1 JJAF CC(=CCCC1=CC(=O)N(CC(=O)O)C1)CCC=C(C)CCC[C@H](C)C[C@]1(O)C=C(C)C(=O)O1 2356799016 TWNIZAVLGTZDSY-KDYSTLNUSA-N 473.610 4.681 0 1 JJAF CC=C(C)C(=O)OC(C)(C)[C@@]1(C2(C3=CN[C@@H](N)C=C3)CCCC2)Cc2cc3ccc(=O)oc3cc2O1 2356872230 YQOGXRIDJTUAAX-FUFSCUOVSA-N 490.600 4.643 0 1 JJAF CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cn2c1N(CCC(C)C)CCN(C)C 61907148 UDXOCENOMNXNDE-UHFFFAOYSA-N 478.641 4.522 0 3 JJAF COc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1 95571052 SQWTUFXZZVWSCO-HSZRJFAPSA-N 488.485 4.750 0 3 JJAF COc1ccc(CN[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 777602 BGNZQUUWGPVMRV-ZCYQVOJMSA-N 464.606 4.920 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1 4104603 LDJHBVYPTPBLRZ-BDYUSTAISA-N 463.622 4.903 0 1 JJAF COc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1 6041472 PRPUBBKCAZURSJ-QEDVPXCGSA-N 488.565 4.505 0 1 JJAF CCc1ccccc1N(Cc1nnc(CNc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1 28823397 SXDSYCYSUNKQBS-UHFFFAOYSA-N 492.601 4.957 0 1 JJAF COc1cc2c(cc1OCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 28952709 WPWXKKMRDHQGBL-UHFFFAOYSA-N 483.568 4.740 0 1 JJAF COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCSCC3)cc2)c2cccs2)cc1 29130295 AHDKFRZJRKFUCV-PXDATVDWSA-N 455.645 4.725 0 1 JJAF CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCC[C@@H]1CC(=O)O 38578037 XYLHWYSIVHTCSV-GFCCVEGCSA-N 495.420 4.706 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4c(c5cc(Cl)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 42879056 WDRUPNAZTNJJDO-KZNIJNHCSA-N 489.015 4.646 0 1 JJAF CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1 63540262 LQRBZQWMQBTWDI-UHFFFAOYSA-N 471.513 4.608 0 1 JJAF O[C@@H](COc1ccccc1)CN1CCC(Nc2ncnc3scc(-c4ccc(F)cc4)c23)CC1 64539750 UHYBYWHOEQPVCW-OAQYLSRUSA-N 478.593 4.814 0 1 JJAF O=C(NC1CCN([C@@H](c2cnccn2)c2ccc(F)cc2F)CC1)c1ccc(C(F)(F)F)cc1 72103509 BYLCCVYIRBOEGV-JOCHJYFZSA-N 476.449 4.757 0 1 JJAF CCCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1 73276260 MXRZQCQNDJEWHG-UHFFFAOYSA-N 454.640 4.826 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccc(Cl)cc2)n1 82075276 JMMHQIOFMMGLLM-HXUWFJFHSA-N 465.962 4.714 0 1 JJAF CCOC(=O)n1c(=O)n(C2CCN([C@H]3CCc4cc(OC)c(OC)cc43)CC2)c2ccc(Cl)cc21 96933802 BSFQSJZLEDJFNW-FQEVSTJZSA-N 499.995 4.803 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094292 MHSDRURPTIXMJZ-OYRHEFFESA-N 474.588 4.902 0 1 JJAF Cn1c(N2CCO[C@@H](c3ccc(N[C@H]4CCc5ccccc54)cc3)C2)nc(-c2ccncc2F)cc1=O 113090371 YAJRABJZOXNSOH-AHKZPQOWSA-N 497.574 4.659 0 1 JJAF NC(=O)c1cc(OCc2ccccc2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12 114346950 ZVRDIELKVSLWLQ-UHFFFAOYSA-N 452.436 4.939 0 1 JJAF C[C@H]1Cc2nn(C)c(Cc3ccccc3Cl)c2-c2nc(Nc3cnn(C4CCNCC4)c3)ncc21 169702489 PQWIFCLBKGKDKN-INIZCTEOSA-N 489.027 4.646 0 1 JJAF COCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccccc1Cl)CC(C)(C)CC3 206128230 KNTBYQICJATPHP-HXUWFJFHSA-N 455.986 4.853 0 1 JJAF O=C(c1nnc(C2CCN(c3ncccn3)CC2)o1)c1nc2ccc(-c3ccccc3)cc2s1 210817867 VUNBSPQKSAUDGS-UHFFFAOYSA-N 468.542 4.751 0 1 JJAF Cc1cc(Nc2ncnc3cc(Cl)cnc23)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F 218677231 SJFOTMZTIGRPJX-IFXJQAMLSA-N 486.832 4.700 0 1 JJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ncc(Oc3ccc(C(F)(F)F)cn3)cn2)n1 221128983 IRIIWWCHUWDIJD-CZUORRHYSA-N 489.458 4.627 0 1 JJAF C[C@H]1C[C@@H]1[C@H](C)CC[C@](C)(O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 253798390 UAWXUTQLQAYKSX-GCWMBNARSA-N 460.699 4.979 0 1 JJAF Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12 261098328 FUZCCXWEORTUHF-AQYVVDRMSA-N 492.583 4.758 0 1 JJAF Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Br)ccc4F)cc3)ccc12 299828859 HLJKHYLJUKLYAA-UHFFFAOYSA-N 461.316 4.515 0 1 JJAF CCOC(=O)[C@@H](OC(=O)c1ccccc1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989995 TVPQQTCZPYOHDF-VWLOTQADSA-N 453.450 4.613 0 1 JJAF CN(C)S(=O)(=O)c1cccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587110747 JLBUVKIFTQEWSS-UHFFFAOYSA-N 465.419 4.636 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(OC)cc(OC)c3[nH]2)c1C 587165703 JTTAJXQLDGAYDJ-UHFFFAOYSA-N 451.498 4.916 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc2c1 587171777 SIKKNYSBLIKTJH-UHFFFAOYSA-N 474.261 4.707 0 1 JJAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587332760 BBFJWUGJJXCHGN-RBJSKKJNSA-N 469.516 4.867 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349454 PVNDDTOPIJWDDK-SHQCIBLASA-N 462.473 4.616 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](COC(=O)CC(=O)Nc1ccc(Cl)cc1)(c1ccccc1)O2 587379139 GDQGVKSQBINLPP-AREMUKBSSA-N 478.932 4.663 0 1 JJAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379266 XNKRAZLZQSNVID-XUZZJYLKSA-N 455.507 4.812 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CS(=O)(=O)N(Cc3ccccc3F)c3cc(Cl)ccc31)O2 587387182 ZYKZDGMOBNIAKN-XMMPIXPASA-N 486.952 4.580 0 1 JJAF COC(=O)c1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Br 587537883 BPKDZEXZDXZSMR-CVDCTZTESA-N 469.287 4.818 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570190 IMBWMTUIOMMWGT-SQHAQQRYSA-N 461.514 4.516 0 1 JJAF COCOc1ccc([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587586299 KEQMDAYHXFQVJM-SHQCIBLASA-N 455.466 4.675 0 1 JJAF O=C(O)c1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587605934 BWHGCNOGTBFVIM-QDPGVEIFSA-N 464.429 4.540 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587767927 SDBAVUMPDKTCSX-WNSKOXEYSA-N 461.375 4.603 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)N1 587838924 DZRTXIWOJWMLND-MCMMXHMISA-N 493.398 4.722 0 1 JJAF Cn1ccc2c1CCC[C@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006991 ASXMUTAHDCBZQB-WNCULLNHSA-N 473.960 4.891 0 1 JJAF Cc1ccnc2c1CCN[C@]2(Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1ccccc1 963064581 ASMSITTXOCGFGN-MUUNZHRXSA-N 464.594 4.918 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1cccc3cccc(C(=O)O)c13)N(C(=O)c1ccccc1N)CC2 963135809 CRSFWOQQTMQBKH-MHZLTWQESA-N 482.536 4.925 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(F)c(F)c(F)c2)N1C(=O)c1ccccc1 963442504 DQVJUBACRDOTMK-REWPJTCUSA-N 450.416 4.826 0 1 JJAF Cc1c(O)ccc2c1[C@](c1ccc(Br)cc1)(c1ccc(F)c(F)c1)N[C@H](C(=O)O)C2 963472290 PRYSEKKUOFHAQL-CVDCTZTESA-N 474.301 4.632 0 1 JJAF OCc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)s1 1772634611 LMDQANTXMJXMOC-UHFFFAOYSA-N 489.445 4.607 0 1 JJAF CC(C)CNc1nccc(=NCCCN[C@@H]2CCCc3c2[nH]c2ccc(C(F)(F)F)cc32)[nH]1 1857561840 YJLAGJCUAKQXHQ-HXUWFJFHSA-N 460.548 4.936 0 1 JJAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCC(N4CCCCC4)CC3)nc21 1857580577 LFXVSPBYMVTFOD-UHFFFAOYSA-N 472.420 4.757 0 1 JJAF S=C(NCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 1857638639 BRDDRYSQCPAUGP-UHFFFAOYSA-N 474.784 4.632 0 1 JJAF O=C(c1ccc(Br)cc1)N1N=C(c2ccc(F)cc2)C[C@@]1(O)c1ccc(F)cc1 1857774382 PNDVHJXUNFSPNB-JOCHJYFZSA-N 457.274 4.823 0 1 JJAF COC1=CC(=O)O[C@]2(CCc3ccccc3)[C@@H]1[C@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 2356487926 RRUNZIZHFVYLTB-YVHASNINSA-N 458.510 4.604 0 1 JJAF Cc1ccc(S(=O)(=O)N2[C@H](c3ccc4c(c3)OCO4)CC=C(C(=O)O)[C@@H]2c2ccccc2F)cc1 36387311 HVRJPZGZKIEMTP-DHLKQENFSA-N 495.528 4.751 0 3 JJAF CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21 3948582 WFKZKRWZCHJQIT-RUZDIDTESA-N 466.585 4.836 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c1 4043331 IUSVPQBUVOCSNJ-VPUSJEBWSA-N 475.564 4.741 0 1 JJAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049744 GYRLXODDODMMST-IXCJQBJRSA-N 467.569 4.574 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4076059 NFVXMRLVGQVUFA-FRIZENJKSA-N 453.341 4.748 0 1 JJAF COc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)O[C@@H](C(C)(C)O)C2 13376314 JOTSDYBJINAHSK-HXUWFJFHSA-N 456.494 4.774 0 1 JJAF biogenic O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CSc1cccc(C(F)(F)F)c1 13805724 UTWJCPYPHXPKCM-LELZANKISA-N 478.573 4.722 0 1 JJAF O[C@@H]1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22039947 JLRAWBWOQSHDSR-IRPSRAIASA-N 492.610 4.984 0 1 JJAF CC[C@@]12C=C(C(=O)OCCCCCCO[N+](=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 27897884 XMVFUDCJFRHXJE-RSXGOPAZSA-N 467.566 4.897 0 1 JJAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCC[C@H](Nc4ccccc4)C3)cc2)cc1 34801745 LJNWPYWHBAYDNO-RZPFDVGOSA-N 494.613 4.765 0 1 JJAF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](NCCN1CCCC1)c1ccccc1 34804170 ILRUSZMEABXELI-HXUWFJFHSA-N 473.461 4.767 0 1 JJAF CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 36221404 BSBAARDUXYFUGY-QVDUQQMDSA-N 469.629 4.883 0 1 JJAF O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1ccc(/C=C/Cn3ccnc3)cc1C2)c1ccc(Cl)s1 40527583 QGCMTZLAQQNVTP-LGPKGQHISA-N 474.051 4.783 0 1 JJAF COc1cc(C(F)(F)F)nc2c(CNCCCNc3cc(=O)c4ccccc4[nH]3)scc12 45194275 FFOADKUYDCBZFU-UHFFFAOYSA-N 462.497 4.757 0 1 JJAF O=C1NCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 45349289 DSNDRFNBUJSXEM-QFIPXVFZSA-N 483.543 4.629 0 1 JJAF O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 64512285 AWYUTIFSEYYTHF-QPJJXVBHSA-N 476.791 4.648 0 1 JJAF NC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1 66251798 CWBWNBWJSLNHOL-MRXNPFEDSA-N 452.429 4.799 0 1 JJAF CNC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1 73196560 QBELCRKWOCUHCF-NRFANRHFSA-N 485.569 4.862 0 1 JJAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC 82143232 XNBBKVQVEIXEND-XLIONFOSSA-N 470.614 4.570 0 1 JJAF CC(C)[C@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206574 KYDUJXQQXPCWTE-LJQANCHMSA-N 465.425 4.807 0 1 JJAF CCOC(=O)CCc1nc2nc(N3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc2[nH]c1=O 82231679 BTQRODPWCUZPBR-UHFFFAOYSA-N 494.595 4.916 0 1 JJAF COc1cc(Cl)nc(NC(=S)NC(=O)c2c(-c3ccc(Cl)cc3Cl)noc2C)n1 103184257 FAAZTHILPSHEEF-UHFFFAOYSA-N 472.741 4.536 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1 103233560 MKJAYGQAQAZOHA-UHFFFAOYSA-N 481.902 4.898 0 1 JJAF O=C(Nc1nnc(Cc2cc(F)cc(F)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1 114189938 SBONFSMOJRSALT-RHDGDCLCSA-N 473.501 4.682 0 1 JJAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-c5cncnc5)ccn34)c12 117889422 DTTFSEPKXCAWIX-UHFFFAOYSA-N 488.555 4.707 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1cccnc1)CC2 144123356 NQAWUDQCFAEWTE-QGZVFWFLSA-N 462.521 4.602 0 1 JJAF O=C(C[C@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261179676 VTFHJUTXAYAVPD-YMPZKCBVSA-N 456.627 4.619 0 1 JJAF O=C(c1ccc(-c2cc(Nc3ccc(F)cc3)ncn2)cc1)N1CCN(C(=O)c2ccccc2F)CC1 299836256 MZVUSNXKUMQRKP-UHFFFAOYSA-N 499.521 4.764 0 1 JJAF CCc1cc(O)nc(SCc2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)n1 586966714 LSUNKIQFNJTSLQ-UHFFFAOYSA-N 460.519 4.639 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1 586976357 OPUFIWDRMIJAGD-UHFFFAOYSA-N 472.792 4.636 0 1 JJAF Cc1nn(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c(C)c1Br 586978941 MBSIIDCTMXEBGH-UHFFFAOYSA-N 468.071 4.848 0 1 JJAF CCOC(=O)Cc1ccc2[nH]c(-c3cc4cc(Br)c(OCC)cc4oc3=O)nc2c1 586998023 GCFJNQGZTSVOEM-UHFFFAOYSA-N 471.307 4.603 0 1 JJAF Cc1cnc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2c1 587011861 UQMIOBOVFGRYNV-FMMZJVGLSA-N 475.974 4.896 0 1 JJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c(Br)ccc(Br)c2[nH]1 587194678 XOJLPRBYLQTJLO-GFCCVEGCSA-N 476.213 4.605 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4CCC[C@@H]4NC(=O)OC(C)(C)C)[nH]c3c2)cc1 587233658 VNRZMJRSVYEOGP-OALUTQOASA-N 486.594 4.533 0 1 JJAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331022 CVFWAZKETNTDFB-LBNVMWSVSA-N 451.453 4.961 0 1 JJAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350102 RCEDSQKGFZHNOU-BDYUSTAISA-N 475.472 4.535 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(Oc3ccccc3)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587351461 IPVZGJBBHIQDQU-LEAFIULHSA-N 472.468 4.889 0 1 JJAF Cc1nc(NC[C@@H]2CCCO2)sc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587378722 WGGKOOZVWZZUGV-NXQMDHLFSA-N 468.550 5.161 0 1 JJAF CCc1cc2c(cc1O)OC=C(c1nncn1-c1ccccc1)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587389000 CUHNDSUDVMWHPL-MUUNZHRXSA-N 480.524 4.720 0 1 JJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(N)c1Br 587542413 XTKRCCIYLMWCMX-VGSWGCGISA-N 456.292 4.623 0 1 JJAF CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C(F)(F)F)c1 587544536 FESDRTYZXLXQKI-RXVVDRJESA-N 464.417 4.517 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(F)ccc(I)c1F 587566791 AQFNJKICCJSEJV-JXFKEZNVSA-N 480.204 4.978 0 1 JJAF CCOC(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1C(=O)OC(C)(C)C 587574470 BCUJOBXKMIINNW-NZQKXSOJSA-N 479.485 4.857 0 1 JJAF Nc1cccc([C@@]2(c3ccc4c(c3)OCCO4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587581699 WZZVBFOONMQWDU-LSYYVWMOSA-N 467.477 4.651 0 1 JJAF Cc1ccc2nc(N3CCC(C)CC3)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 587590112 QZDRQSJGWCXDGN-WNCULLNHSA-N 497.551 4.648 0 1 JJAF COC(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCCCC1 587593651 KRODUEKIHXLGMV-OZXSUGGESA-N 459.498 4.872 0 1 JJAF COc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)[C@H](c1ccccc1)O2 587605745 ANVNQHFBMFXVTL-PZFKOMAXSA-N 480.472 4.961 0 1 JJAF CCc1cc(=O)oc2cc(OC[C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc12 587613490 YEYKGIGOORHDQT-RPLLCQBOSA-N 458.466 4.860 0 1 JJAF COc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587677681 IOQCUGRIILOKBG-NIVTXAMTSA-N 458.169 4.860 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587798397 VNCFFLHIRCVVGG-XUSGNXJCSA-N 483.341 4.636 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1OC(=O)[C@@H]2c1ccccc1 587840922 KQIMNDHMVVGUBE-HSJHCEBHSA-N 468.322 4.774 0 1 JJAF COC(=O)c1c(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)sc2c1CCC2 587855861 HCIHGCCCSCMBSL-KPWVOAKYSA-N 495.414 4.703 0 1 JJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc12 653717817 CJLTWANHPMOFEB-TZIWHRDSSA-N 456.598 4.832 0 1 JJAF CCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1 653799583 KPGCJHQTYJZKGB-UHFFFAOYSA-N 497.551 4.990 0 1 JJAF CCOc1cc([C@H]2NC3(CC3)Cc3ccc(Br)cc32)cc(Cl)c1OCC(=O)N(C)C 961327800 VISGSJRZIASEDH-OAQYLSRUSA-N 493.829 4.736 0 1 JJAF Cc1sc(N)c([C@]2(c3cccc(C(F)(F)F)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1C 962917525 HFVAPMWLMWOONI-PGRDOPGGSA-N 464.484 4.996 0 1 JJAF CC(C)c1nn(C)c2c1[C@]1(NCC2)c2ccccc2C(=O)[C@@H]1c1ccc(Br)cc1 962922933 SGPPUWKBKDTALU-RDPSFJRHSA-N 450.380 4.675 0 1 JJAF CCOc1cc([C@H]2c3cccc(Br)c3CCN2C)ccc1OCC(=O)N1CCCCC1 963279335 HJTCYVQNVBMESU-VWLOTQADSA-N 487.438 4.816 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cc2c(cc1NC(=O)c1ccccc1F)OCO2 963632573 FWMIFQQEQWFJDX-YVORESIASA-N 478.520 4.622 0 1 JJAF CC(C)(C)OC(=O)NCCOc1ccc(-c2ccnc(Nc3ccc([S@](=N)(=O)O)cc3)n2)cc1 1772583171 QOMIFISUKLLLPC-UHFFFAOYSA-N 485.566 4.669 0 1 JJAF Nc1c(C(=O)O)cnn1-c1ccc(CN(Cc2ccc(F)cc2)Cc2ccc(F)c(F)c2)cc1 1772624820 UUKSYHXROSPWME-UHFFFAOYSA-N 466.463 4.772 0 1 JJAF Cc1cc(OC[C@@H](F)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)cc(C)n1 1857536329 BCIMDJNDPVHJHH-VWLOTQADSA-N 451.561 4.967 0 1 JJAF CC[C@@]12C=C(CNC(=S)NC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 1911582279 SJBZNXLQOHWAEQ-NAKRPHOHSA-N 470.642 4.890 0 1 JJAF CC1=C[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356311099 KZEILSJLYHDWOH-YZUZCNPQSA-N 452.574 4.903 0 1 JJAF CC=C(C)C(=O)O[C@@](C)(Cc1ccccc1)[C@H]1Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356322019 OPKSJUHXJDOEND-NAKRPHOHSA-N 462.542 4.532 0 1 JJAF CC1=CC[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(O3)[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@H]12 2356504350 NQSCDPXIHHPPLC-UCDAUJGGSA-N 452.595 4.583 0 1 JJAF CN1[C@H](C(=O)NCc2cccc(Br)c2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]21 263591787 SNPPPCNPSLUIFW-HQOQDVMHSA-N 494.220 4.797 0 3 JJAF 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O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC2(CC[C@H]2O)CC1 1772600693 UWIUGCDRGBFUAS-HXUWFJFHSA-N 457.452 4.818 0 1 JJAF COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2NC(=O)c2ccccc2O)cc1 1772607263 ZUSAKQZUWMWMDT-RQZHXJHFSA-N 485.521 4.654 0 1 JJAF [C-]#[N+]c1ccccc1CN1C(=O)[C@]2(N[C@@H]1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 1772612926 MOAKYRTZLIRQDX-FKKYHJNPSA-N 484.644 4.781 0 1 JJAF CCOC(=O)[C@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772613054 SSWRYLDQQSAPKH-AWEZNQCLSA-N 460.531 4.510 0 1 JJAF CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(C(C)C)CC3)cc(C(F)(F)F)c2)cc1 1857588600 YRHVDTVYRIWGDE-UHFFFAOYSA-N 479.499 4.872 0 1 JJAF COc1cc(C=CCOC(C)=O)ccc1Oc1cc(C=CCOC(C)=O)cc(OC)c1OC(C)=O 2356485898 XNSOIXLZHQWGFS-UHFFFAOYSA-N 484.501 4.574 0 1 JJAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@H]3COC(=O)Nc2ccc(F)cc2F)n1 2356857676 SLOGJXJDCFTRJV-SZMVWBNQSA-N 454.477 4.750 0 1 JJAF COC(=O)c1cccc(N2C(=O)C[C@](Sc3ccc(C)cc3)(C(=O)OC)[C@H]2c2ccccc2)c1 95568122 XFFWMDZUKAISSL-SHQCIBLASA-N 475.566 4.964 0 3 JJAF O=C(Nc1cccc(C(F)(F)F)c1)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205207514 XWMNETZFDGAEIB-UHFFFAOYSA-N 498.383 4.828 0 3 JJAF CCOC(=O)[C@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1-c1c(C)cccc1C 205858487 ZXOGUKAGEWDWAK-OAQYLSRUSA-N 494.596 4.959 0 3 JJAF COc1ccc(C[C@@H]2C(=O)C[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4)[C@H]4CCC[C@@H]2[C@@H]43)cc1 211062860 PAFPPYKZNLOPIT-ODEHXSTASA-N 488.049 4.976 0 3 JJAF Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12 1494077 WFMXGGGKNJIUGJ-UHFFFAOYSA-N 487.050 4.964 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cc(OC)cc(OC)c2)c1 4052975 BBWWBUIINKDTMK-XNMGPUDCSA-N 474.557 4.553 0 1 JJAF O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cn(CCN3CCCC3)nc2c1 13610010 MRXDMWFDJNNKTP-UHFFFAOYSA-N 454.574 4.892 0 1 JJAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CN(C)C 13801619 BGJGHZXKTIGRTO-UHFFFAOYSA-N 497.042 4.738 0 1 JJAF C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)[C@H](O)[C@H](C)[C@@H](C)C2 15270619 KFTCQKGLZKQBNY-VYYWQICXSA-N 486.561 4.827 0 1 JJAF COc1c(C)cc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1C 29546538 GGRLGZLDQLPENX-QFIPXVFZSA-N 478.570 4.985 0 1 JJAF CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2Br)nc2nc(N)sc12 38401985 VJDGYTGVFWCGJT-GFCCVEGCSA-N 468.446 4.542 0 1 JJAF CC(=O)c1cn(CC(=O)COc2ccc(OCCOc3ccccc3)cc2)c2ccc(C(=O)O)cc12 49035694 GGLIVECIEOHEDB-UHFFFAOYSA-N 487.508 4.648 0 1 JJAF CC(=O)N1CCC(C(=O)OCCc2c(-c3ccccc3Cl)c3cc(Cl)ccc3[nH]c2=O)CC1 66113453 STKKFIUXDRPSJG-UHFFFAOYSA-N 487.383 4.846 0 1 JJAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086069 MZRHUCWCWVVCFL-DEOSSOPVSA-N 471.557 4.726 0 1 JJAF CC(C)CNc1ncnc2c1nc(-c1cccc(OC(F)(F)F)c1)n2CC[C@@H]1CCCN1C 82177883 XEKOLFDCGWTTRF-KRWDZBQOSA-N 462.520 4.944 0 1 JJAF CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1 84655217 BZUUUPJMATYANA-UHFFFAOYSA-N 496.571 4.692 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95588728 CJVVNMVLRRLQPI-FILMBXGFSA-N 493.688 4.948 0 1 JJAF COc1cc(Br)c(NCc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC 95605864 PBXQJBOPANVELY-CQSZACIVSA-N 455.780 4.815 0 1 JJAF Cc1nc(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c2ccsc2n1 96172497 VNDRFZRIRRUEGM-OAQYLSRUSA-N 490.633 4.654 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@H]3C[C@@H]4C[C@@H]3[C@@H]3[C@@H](C(=O)O)[C@H]43)c2)cc1F 169354158 OMEWJWUGGRDZKF-AJEXYTKFSA-N 481.608 4.555 0 1 JJAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 169695610 WUTNHXSNUCPUJD-DHIUTWEWSA-N 492.597 4.642 0 1 JJAF COc1cccc([C@@H]2[C@H](C)C[C@H]3CC(=O)N[C@@H](c4cccc(OC)c4)[C@@H](C)C/C=C/C(=O)N32)c1 195372776 PQYBFEBEHIYHIZ-WDPINYOBSA-N 462.590 4.826 0 1 JJAF Cc1ccc(-n2nc(-c3ccc(CN4CCCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1 203748252 YKVNSTYKMYBHMY-UHFFFAOYSA-N 477.572 4.739 0 1 JJAF CCN1CCC([C@@H]2CCCN2c2ccc3c(c2)OCCn2cc(-c4nc(C)nn4C(C)C)nc2-3)CC1 204417172 CTRQDHPPQRZZRR-VWLOTQADSA-N 489.668 4.791 0 1 JJAF COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cnc(C)c1 222906497 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Nc1cccc2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341098 XVDIMKJZPPQRGU-NAKRPHOHSA-N 451.453 4.961 0 1 JJAF COc1cc(OC)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587505531 MSPLODIFFGPISQ-LJQANCHMSA-N 464.299 4.894 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)c(F)c1 587567272 CPRXGPNQPSTAEA-YLJYHZDGSA-N 462.214 4.839 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2C(F)(F)F)N1 587709643 BYPJMMLWUBMDEZ-XLFHBGCDSA-N 466.294 4.634 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)cc2F)N1 587737646 GEVGMWAVSMBHNB-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn2c(C)c(Br)ccc2n1 587860964 HJMRQUKAULWZLE-UHFFFAOYSA-N 479.256 4.985 0 1 JJAF Clc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3COC4)c12 653762250 ORRYSGKRWYJZKF-QAETUUGQSA-N 469.010 4.747 0 1 JJAF Cn1cccc1CN1CCc2sccc2[C@]1(CNC(=O)OC(C)(C)C)Cc1ccncc1 962369351 CZBGMLBALYWACN-RUZDIDTESA-N 452.624 4.503 0 1 JJAF COC(=O)[C@H](C)Oc1ccc(Br)cc1[C@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962714359 OIYNMDXTTUVVSV-KHJUTWJGSA-N 494.426 4.982 0 1 JJAF CN(C)c1ccncc1[C@@]1(C(F)(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952410 HTHMVMHCIKEUCD-FQEVSTJZSA-N 459.434 4.624 0 1 JJAF CCOC(=O)c1cnn(CC(=O)c2ccccc2)c1NC(=O)Nc1cccc(C(F)(F)F)c1 1772573407 FXBKUBMAHNVQOE-UHFFFAOYSA-N 460.412 4.606 0 1 JJAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1c[nH]c2ccc(F)cc12 1772600462 MPFCUKKFSKXSOB-OAHLLOKOSA-N 474.565 4.587 0 1 JJAF CCc1c(CNS(C)(=O)=O)cccc1C1=C/C(=C(\C)Cc2nnc(O)c3c2CCCC3)CC=C1F 1772645100 JZLCDLDSJZPBAS-ISLYRVAYSA-N 497.636 4.872 0 1 JJAF CN(C)[C@@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1 1772656674 PKAATSWJNNGZGG-DENIHFKCSA-N 451.954 4.631 0 1 JJAF CC(C)CNc1nccc(=NCCCN[C@H]2CCCc3c2[nH]c2c(Br)cccc32)[nH]1 1857551701 TYZUNLLOAXHRAO-IBGZPJMESA-N 471.447 4.679 0 1 JJAF Cc1c(OC2CCC3(CC2)COC(C)(C)C3)ncnc1N(C)c1ccc(S(C)(=O)=O)cc1F 1857579482 TVFGDNYFNYUANA-UHFFFAOYSA-N 477.602 4.602 0 1 JJAF COc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1OC 1857581110 RVVDYJZLZWXKDR-UHFFFAOYSA-N 484.556 4.784 0 1 JJAF CCCCC[C@H](C[C@@H](CCc1cc(Cc2cc[nH]c(=N)c2)c(O)c(OC)c1)OC(C)=O)OC(C)=O 2356293494 IAYLUJZJXDRKDQ-DNQXCXABSA-N 486.609 4.566 0 1 JJAF COC(=O)[C@]1(C)C[C@@H]2[C@H](CC(C)=C3C4=CCc5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@@H]32)C(=O)[C@H]1O 2356527354 DIAGLFGGXMMSTF-ZQUIWWHASA-N 494.628 4.628 0 1 JJAF CC(=O)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc1ccccc1Cl)C(=O)C(=O)c1cccs1 205860605 HCKYSXVIRVMJFI-FQEVSTJZSA-N 491.053 4.902 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCc1ccccc1Br 4153437 XYMZABJVEMFGPF-UNMCSNQZSA-N 469.335 4.849 0 1 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4310295 PQQHKOUAUCIZIA-UKILVPOCSA-N 480.948 4.644 0 1 JJAF CCN1CCC(N2CCC(n3c(Cc4ccccc4OC)nc4cc(F)ccc43)CC2)CC1 12151107 JOJJDVWQYSOFJF-UHFFFAOYSA-N 450.602 4.896 0 1 JJAF O[C@H](CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1 14966929 IPWNCKFFJZRKSJ-GOSISDBHSA-N 458.381 4.789 0 1 JJAF CCN(C(=O)c1cn(-c2ccc(OC)cc2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 28219166 SHYISNDHJPLRGG-UHFFFAOYSA-N 464.468 4.953 0 1 JJAF COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cccs2)cn1 40865814 ZBZAQYGNIJWIIM-UHFFFAOYSA-N 451.573 4.918 0 1 JJAF C[C@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1 40951626 IHYNIBCRGJMRPB-VGSWGCGISA-N 478.568 4.812 0 1 JJAF CCN1C(=O)CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O 40974864 CECRXMLWJJLMDJ-VWLOTQADSA-N 469.423 4.768 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(O)cc2CCN1C 44830704 DXRJQYIJXWUNSE-CKBKHPSWSA-N 480.649 4.983 0 1 JJAF CN1CCC(OC(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1 45323426 NADKBRVBPCSURN-UHFFFAOYSA-N 474.582 4.796 0 1 JJAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(N)C2CCCC2)nn1 70463235 LYXQKLVAGXENOG-OPAMFIHVSA-N 456.484 4.578 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)OC[C@@H]3CCCN3C)C(C)C)co2)cc1 82070286 HOGBWQRCVWBBDE-URXFXBBRSA-N 485.625 4.693 0 1 JJAF CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21 85975369 BOVGMNHHFSGIRN-UNZKAFMDSA-N 461.606 4.810 0 1 JJAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)c(F)c2)cn1 95592381 HPVHAFZUENLNGN-MHZLTWQESA-N 476.552 4.652 0 1 JJAF O=C(O)c1ccc(Oc2ccccc2)cc1NS(=O)(=O)c1ccc(Br)s1 96905431 XIFVYYRERFOFIC-UHFFFAOYSA-N 454.323 4.802 0 1 JJAF C/C=C/[C@H]1[C@H](C(=O)c2c(O)c(-c3ccc(O)cc3)c[nH]c2=O)C=C(C)[C@H]2CC[C@H](COC(C)=O)C[C@@H]21 96910164 IHGOOVGPZVYCDR-QQOBXWSHSA-N 491.584 5.000 0 1 JJAF COc1ccc([C@H]2C=CCN(C(=O)C3CCCC3)[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 102885965 VBNRORNFCCVSQY-KBMIEXCESA-N 450.554 4.881 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)O1 114100329 SIQJUFKHNMYYFV-QFIPXVFZSA-N 458.986 4.692 0 1 JJAF CC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148303909 CCMTVQYSZHLOGA-FQEVSTJZSA-N 474.439 4.835 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(C3=NCCS3)cc2)[C@@H]1c1ccccc1OC(C)C 169696098 DUACVKBUNMEQDX-BJKOFHAPSA-N 478.614 4.856 0 1 JJAF COC(C)(C)CNc1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC(F)F)nc12 224112652 MBMGZVRAAURXAC-UHFFFAOYSA-N 469.496 4.607 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299885425 VMJMTTDZRGGGHQ-VJTSUQJLSA-N 487.600 4.854 0 1 JJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(OCCN(C)C)ccc4[nH]3)cc2)c1C 586947633 WYWMVJJJYMEAAC-UHFFFAOYSA-N 464.591 4.588 0 1 JJAF COc1ccc(-c2nc3c(C)nccc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586949058 YHIAPTZCFSIIOD-UHFFFAOYSA-N 473.352 4.505 0 1 JJAF O=[S@@](CCCc1nc2ccc(Br)c(F)c2[nH]1)c1ccc(Br)cc1 586959687 LLCJWPTVGLBHRI-QHCPKHFHSA-N 460.166 4.967 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 587043020 OSACBSKIVRLEDI-OAHLLOKOSA-N 472.439 4.899 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)c(F)c(F)c4[nH]2)cn3C2CC2)CC1 587172581 JFAXEDPRJXWIIG-UHFFFAOYSA-N 485.485 4.578 0 1 JJAF COC(=O)[C@@H](C[C@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)c1ccc(OC)cc1 587444220 STCOFNJFQIBWSI-CTVOUCONSA-N 488.536 4.702 0 1 JJAF COc1cc2c3c(c1)O[C@](C)(C[C@H](c1ccccc1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587449145 AICOWESOGAAPIQ-TZIKNBDESA-N 468.505 4.793 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3c1sc(NC(C)=O)c3C(=O)OCC)CC2=O 587493785 GQFORGJGQWNPCE-XMMPIXPASA-N 457.548 4.738 0 1 JJAF C[C@@]1(c2cc3c(cc2Br)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538913 CGCPSMYXGXXEJR-REWPJTCUSA-N 469.287 4.803 0 1 JJAF Cn1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1/C=C\C(=O)O 587580683 YXSVVBMUHXWPGV-NNYPNBJJSA-N 467.477 4.734 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(c1ccc(O)cc1)=COc1cc(O)cc(O)c12 587608772 LXMASMJUSCGEDB-LEAFIULHSA-N 482.444 4.800 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ncccn3)c(=O)c3ccccc23)c(O)c1 587660222 GFNCIDQQBXLWPA-UHFFFAOYSA-N 471.561 4.654 0 1 JJAF CCOc1ccc(-c2nn(C(=O)Cc3nc4ccccc4n3C)c(=O)c3ccccc23)cc1OCC 587669746 NWPJCRXIDWJWNW-UHFFFAOYSA-N 482.540 4.631 0 1 JJAF COC(=O)c1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Br 587675479 BVRLDTRCRCILSJ-APBUJDDRSA-N 471.164 4.935 0 1 JJAF COc1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc(OC)c1O 587785285 KKTSOOLLCMHPOS-UHFFFAOYSA-N 493.463 4.772 0 1 JJAF COC(=O)C[C@@]1(c2ccc(OC(C)C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793965 ONQOYTVWKPXSLB-FPTDNZKUSA-N 450.348 4.716 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(C(=O)O)cccc12 587825147 GCVIGCFSZHZYNN-MCFWBGNESA-N 466.306 4.657 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3nc(Cl)c(C=O)s3)CC2)N1 587855515 WEGDLVFDVGTZBQ-JTQLQIEISA-N 458.784 4.541 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(N1CCOCC1)=CSc1ccccc12 587857221 PXNFPJLYJDQRBK-JLCFBVMHSA-N 461.400 4.645 0 1 JJAF CC(C)N1CCN(CCNC(=O)C=C2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618009646 GHDPKANPUQANAW-UHFFFAOYSA-N 485.676 4.504 0 1 JJAF COc1cc(-c2cc(=O)c3c(OC(C)=O)c4c(cc3o2)OC(C)(C)C=C4)cc(OC)c1OC(C)=O 685935481 KTYQQSHWLHGDFO-UHFFFAOYSA-N 480.469 4.512 0 1 JJAF biogenic,in-vitro CSc1ncc2c(n1)CCC[C@@]21c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961775116 IKSMMPLJXXVKKJ-RUZDIDTESA-N 452.624 4.930 0 1 JJAF COc1cccc([C@@]2(C)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1F 962621146 BVSLEHGRYOGWBA-DFBJGRDBSA-N 457.498 4.547 0 1 JJAF COc1cc(OC)cc([C@]2(c3ccc(F)c(F)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962955959 APPKZAMHUMJUKP-YKSBVNFPSA-N 495.856 4.804 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]21C(=O)c2ccccc2O[C@H]1c1cc(OC)c(OC)c(OC)c1 963257096 HAAHHHPBNRUBBN-RRPNLBNLSA-N 495.959 4.732 0 1 JJAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc21 963525507 NHGKOLZWLPMDOM-YZNIXAGQSA-N 461.517 4.803 0 1 JJAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772587157 SVPPSJNIPGZMHE-PMACEKPBSA-N 454.439 4.637 0 1 JJAF COc1ccc2c(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)cn(C)c2c1 1772628934 PAWGFRQASRYUDG-UHFFFAOYSA-N 455.518 4.842 0 1 JJAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3sccc23)c(F)c1 1857641142 MMPKAGCYNMMXOV-UHFFFAOYSA-N 491.479 4.868 0 1 JJAF CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccn(C)c2=O)c1)c1ccccc1 1857760671 CXMOXFLPZPCNJD-BJKOFHAPSA-N 494.542 4.640 0 1 JJAF COc1ccc(S(=O)(=O)Cc2ccc(CS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 1911577824 CTVMSHYMKUDVHF-UHFFFAOYSA-N 496.606 4.805 0 1 JJAF CC(=CCCC1=C[C@@H](Cc2ccoc2)N(CC(=O)O)C1=O)CCC[C@H](C)C=C1OC(=O)C(C)=C1O 2356807127 WDYWRFAHHAFRQU-PGRDOPGGSA-N 483.561 4.850 0 1 JJAF CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1ccc(OC)cc1 61904791 SWGQQUXLPFRBGJ-UHFFFAOYSA-N 474.561 4.811 0 3 JJAF C/C=C/c1cccc(-c2nc(C(=O)NC3CCC3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 72136936 CQUDXKWIPGBEQD-CRODNIGXSA-N 481.662 4.765 0 3 JJAF CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)ccc1O 1460880 TZOXXMQEWVWVJQ-LMIFWLCCSA-N 483.561 4.730 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4076068 NFVXMRLVGQVUFA-YEAIFNLESA-N 453.341 4.748 0 1 JJAF CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2ccc(Br)cc21 13471139 FKPKICLXNOBYBR-XMMPIXPASA-N 453.380 4.527 0 1 JJAF N[C@@H](CC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1)Cc1cc(F)ccc1F 14949000 OENSSLQGRGWSLQ-QGZVFWFLSA-N 481.490 4.952 0 1 JJAF CCC(C)(C)OC(=O)[C@H](c1cc(C)cc(C)c1OC[C@@H](O)C[C@@H](O)CC(=O)O)C1CCCCC1 26745143 RMQCSWXMHKVTBQ-DPLHUUCSSA-N 478.626 4.665 0 1 JJAF NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1 28903132 ZZRGSHVUZJRFKX-UHFFFAOYSA-N 480.975 4.768 0 1 JJAF CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@H](C(=O)O)O3)ccc(C=O)c1O 29544456 SGWBZOIZZYDRAC-HSZRJFAPSA-N 484.545 4.766 0 1 JJAF CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2c(cccc2OC)C1 45254521 ZLYZZQJTZBMSMX-DEOSSOPVSA-N 458.650 4.635 0 1 JJAF CN(Cc1ccc(-c2ccccn2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 45506736 ZYRLXRXALPXHFZ-UHFFFAOYSA-N 489.579 4.535 0 1 JJAF CCCCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60329087 HMHCWMUSFSAZNX-QGZVFWFLSA-N 493.645 4.879 0 1 JJAF Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F 72107238 ISOIWEXRGUWTEX-IBGZPJMESA-N 488.515 4.681 0 1 JJAF O[C@H](CN1CCC(c2cc(-c3ccc(Cl)cc3)nn2-c2ncccn2)CC1)c1ccccc1 72318223 VSNXVFRRZXFFLD-RUZDIDTESA-N 459.981 4.896 0 1 JJAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82188665 ZIVSGQFAFHKIIX-PMACEKPBSA-N 456.594 4.524 0 1 JJAF CCCc1nc2c(NC[C@H](C)c3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82188776 PQDGLHGWBKMFEX-INIZCTEOSA-N 463.504 4.880 0 1 JJAF O=C(OCCCCn1c(-c2cccnc2)nc2c(NC3CCCCCC3)ncnc21)C(F)(F)F 82190634 RCOMTPVJZBUHJP-UHFFFAOYSA-N 476.503 4.909 0 1 JJAF CN(C)CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1 95921432 UHHXMHJPSLUZFX-UHFFFAOYSA-N 495.587 4.815 0 1 JJAF in-vitro CN(C)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1 101685108 PHOYARRDZBFNFG-OTVXOJSOSA-N 484.906 4.967 0 1 JJAF COc1ccccc1C(=O)Oc1cc(OC(=O)c2ccccc2OC)c(C(C)=O)cc1C(C)=O 103176840 BTJOKGDOCCEGER-UHFFFAOYSA-N 462.454 4.547 0 1 JJAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](c3ccccc3)CC2)C1 149206776 LRKGQBKBMALHOE-RVWIWJKTSA-N 483.538 4.587 0 1 JJAF CCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1[C@H](C)c1ccccc1)CC2 169702361 DCSFDDDXDONAMP-MRXNPFEDSA-N 469.545 4.968 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2cc(Cl)cc(Cl)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720859 WSNQJSLNGCEEPR-GOTSBHOMSA-N 486.378 4.989 0 1 JJAF CCN(CC)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)ccn1 261166946 SCGOWVQYXHMZLD-SAABIXHNSA-N 494.514 4.974 0 1 JJAF O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261192743 ZTIHCPRBAJJIRW-SAIGFBBZSA-N 490.644 4.837 0 1 JJAF COC(=O)c1cc2nc([C@@]3(Cc4ccc(Cl)cc4)CCCN3C(=O)OC(C)(C)C)[nH]c2cn1 587073062 DTYFKJZMRRFBJY-DEOSSOPVSA-N 470.957 4.867 0 1 JJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(F)cnc(Cl)c3[nH]2)CC1 587092279 UIJDAYKPPFQCOI-UHFFFAOYSA-N 452.836 4.556 0 1 JJAF Cn1cc(C(=O)Oc2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2)cn1 587343499 UBFQFBDZXUOOLS-SQHAQQRYSA-N 472.472 4.758 0 1 JJAF COc1ccc2c(c1Br)CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548719 VIOWZDRQYKXOHB-WMZHIEFXSA-N 453.288 4.967 0 1 JJAF CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@@]21C 587560875 IAIZWZCBXDLAKB-OFUCCCDZSA-N 491.588 4.509 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1 587579850 ACPWDOHVFJYYDW-BHBYDHKZSA-N 489.483 4.727 0 1 JJAF COC(=O)c1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Br 587675481 BVRLDTRCRCILSJ-GIGQVBGESA-N 471.164 4.935 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)cc3nc(N)oc23)N1 587678017 BHVFBJYTXMQUFY-DCXZOGHSSA-N 469.152 4.872 0 1 JJAF COC(=O)[C@H](C)[C@]1(c2cccc(Br)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587682635 USQUPJNGSWZUQO-JOOBJXAISA-N 485.191 4.938 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(F)cnc(Cl)c2[nH]1 587788364 ZTXNZYPDPOTOCP-UHFFFAOYSA-N 473.844 4.725 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(CCC(=O)c2cccs2)N1 587846862 IYTVDCKLMQTZRV-ODXCJYRJSA-N 454.361 4.907 0 1 JJAF COc1cc2ncnc(-c3ccc4c(c3)CC[C@H](C)N4C(=O)c3ccc(O)cc3O)c2cc1OC 653671240 UZZOOCJSVGDZPS-HNNXBMFYSA-N 471.513 4.707 0 1 JJAF CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)n2)c1 653780345 CVCYOKCZARLJQE-UHFFFAOYSA-N 488.569 4.603 0 1 JJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12CN(Cc1ccccc1)C(=O)C21CC1 961781381 XLNAUXNYJNZJKU-GDLZYMKVSA-N 473.617 4.856 0 1 JJAF Ic1cc([C@@H]2c3ccsc3CCN2Cc2cccnc2)c2c(n1)CCCO2 962999473 RUYZRCCEYKLWEV-FQEVSTJZSA-N 489.382 4.615 0 1 JJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963170143 ICIRCKXJYKHCJR-BVRBVLIYSA-N 469.834 4.542 0 1 JJAF CN1CCc2c(Br)cccc2[C@@]1(C)c1nc(Br)cnc1Br 963289439 NCJHUFCIVFODJU-HNNXBMFYSA-N 476.010 4.516 0 1 JJAF CCCOc1cc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 1772586182 PFBKWSFVZLKUHM-MRXNPFEDSA-N 464.603 4.703 0 1 JJAF C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21 1772609565 TZIWJRRYZAJZHK-MRXNPFEDSA-N 469.511 4.933 0 1 JJAF Cc1cc(=NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)[nH]c(N2CCOCC2)n1 1857583570 DHJFVBSWOBZTTF-UHFFFAOYSA-N 478.959 4.740 0 1 JJAF CCC=CCC=CC[C@H](O)[C@@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@H](N)C(=O)O 2356387735 GIIVKOKEBBFSDI-RJGXRXQPSA-N 463.640 4.643 0 1 JJAF COC=C(C(=O)OC)C(C)=C(C=Cc1ccc2c(c1)O[C@@]1(CO2)O[C@H](C=C(C)C)OC1(C)C)OC 2356733266 JKVRZMBIOMAYJR-SQHAQQRYSA-N 486.561 4.909 0 1 JJAF CC(=O)OC[C@]12CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@H](C1=CC(=O)O[C@@H]1O)O2 5940106 VSNRQJCSNGQROZ-HSCHTVNVSA-N 460.611 4.538 0 3 JJAF Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)nn2C[C@@H]2CC(c3cccnc3)=NO2)cc1 61959384 SPFQIXAMCMBAAN-QHCPKHFHSA-N 465.557 4.685 0 3 JJAF COc1cc(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccc(OC)cc2OC)cc(OC)c1 777225 BPFGZFSRQYPPPS-UHFFFAOYSA-N 468.550 4.646 0 1 JJAF Cc1nc2ccc(S(=O)(=O)N(CC(=O)Nc3ccc(F)cc3F)Cc3ccccc3)cc2s1 8604638 IRRUTARYAJZBAA-UHFFFAOYSA-N 487.553 4.713 0 1 JJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCN1CCCCC1 13586236 DDCVPVUVXRCDOD-UHFFFAOYSA-N 453.587 4.917 0 1 JJAF O=C1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 22927622 ODGVGANRUNPGAN-MHZLTWQESA-N 454.614 4.856 0 1 JJAF O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3C[C@H]3c3ccccc32)CC1 26507335 OBNAQKJYNBZASY-YFGAKZBDSA-N 491.635 4.966 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)[C@@H]1CC[C@H]2C1(C)C 27207796 NRFVHILMGOCPMC-IGDAQQKFSA-N 497.599 4.621 0 1 JJAF COc1ccc(/C=C\C(=O)O[C@H]2CCC[C@H](OC(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC 27559972 LWJOJAILSAAULD-OPCVXLJHSA-N 496.556 4.845 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C 29127198 QJNRRDWLNVGLID-UHFFFAOYSA-N 488.564 4.614 0 1 JJAF c1ccc(Cn2c(NC3CCN(C[C@@H]4COc5ccccc5O4)CC3)nc3ccccc32)cc1 29564261 WTFWNERLMFCDCM-HSZRJFAPSA-N 454.574 4.801 0 1 JJAF COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1 49089062 VTIKCSNWLLZXHI-UHFFFAOYSA-N 489.570 4.861 0 1 JJAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl 66251907 FVAJHBVTGUIFMD-UHFFFAOYSA-N 464.957 4.987 0 1 JJAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccc(-c4ccccc4)cc3)cc2)ccc1O 73224034 CUWIHKLURYNEQF-CONSDPRKSA-N 498.623 4.563 0 1 JJAF CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 82156637 ZUCYQKGRWLQZFV-UHFFFAOYSA-N 455.989 4.820 0 1 JJAF COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 82172205 GQCLQVUNGIPMDW-RUZDIDTESA-N 494.632 4.859 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192020 VYYZBKHATGMFQY-DLGLWYJGSA-N 490.648 4.532 0 1 JJAF CSCC[C@H](Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(=O)NC[C@@H]1CCCO1 82192850 AOFTYZQUELHCLY-BBRMVZONSA-N 460.452 4.946 0 1 JJAF CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1 95593503 PRAFFLMXUBGHGX-UHFFFAOYSA-N 477.440 4.574 0 1 JJAF C=CCN1CCO[C@@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1 114821679 HZQVPHRLYRINCU-MRXNPFEDSA-N 475.376 4.954 0 1 JJAF Cc1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2 144281745 IUWGBWBVKLSZCR-UHFFFAOYSA-N 468.405 4.961 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(Cl)c(Cl)c3)C2)n1C 169327331 OTIQETSFLFLTJQ-BTYIYWSLSA-N 464.422 4.841 0 1 JJAF COc1cc(CN2CCN([C@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc(OC)c1OC 169330040 HLAIQOGKMMZTMO-SXOMAYOGSA-N 497.035 4.958 0 1 JJAF CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1 200933264 HIBMZHKRZUIVRE-UHFFFAOYSA-N 488.635 4.573 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(Br)cc2[nH]1 586945589 JBLKJZWKFMZOLG-UHFFFAOYSA-N 454.396 4.594 0 1 JJAF FC(F)(F)Oc1cccc(CSCc2nc3cc(I)cnc3[nH]2)c1 587122901 OCALVHSBYHBGQN-UHFFFAOYSA-N 465.238 4.895 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Br)cnc(Cl)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240038 PXJFFLUPHIXVRT-JTBRIISXSA-N 485.810 4.929 0 1 JJAF O=C(O)c1ccc([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587348908 SMTZTCHVPCOLIZ-SQHAQQRYSA-N 455.441 4.927 0 1 JJAF CCCc1c(O)ccc2c1O[C@]1(CCCOc3ccc(I)cc31)CC2=O 587470322 SBLVGYPQUPRCOQ-OAQYLSRUSA-N 464.299 4.983 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N(CC)CC)c(OCC)c1)CC2=O 587471127 ZTWZQVHMUVHHBP-QHCPKHFHSA-N 455.551 4.697 0 1 JJAF COc1cc2ccccc2cc1[C@]1([C@@H]2CCCN(C=O)C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513820 LHJYZIOKGOJBKA-AYWVHJORSA-N 483.564 4.983 0 1 JJAF COc1c(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)c1OC 587537798 KJQVMPXXOSWEQW-OXJNMPFZSA-N 473.275 4.580 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(I)c2)N1 587738668 PZCNZSMYBQOCOB-BMLIUANNSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 587758352 CUKOVSJVCHIEME-WDNXAPGXSA-N 471.370 4.947 0 1 JJAF COc1ccc(C)cc1C(=O)CCc1nc2c(Br)cnc(Br)c2[nH]1 587787802 RNWNSFFSTNXNSH-UHFFFAOYSA-N 453.134 4.615 0 1 JJAF CC(C)c1cc(OC[C@H]2[C@H](O)C[C@@H]3O[C@@H](c4nc(C(=O)O)cs4)CC[C@@H]32)ccc1Cl 653700743 VLTLGVPTUCEWNT-VMGFOFSFSA-N 451.972 4.914 0 1 JJAF Cc1ccc2c(c1)[C@]1(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N13)c1c(cccc1C(=O)O)O2 962669888 PPSGGDUDNQVHJT-FQLXRVMXSA-N 480.520 4.738 0 1 JJAF CCOc1ccc([C@@]2(C)c3ccsc3CCN2Cc2ccco2)cc1CN1CCOCC1 962715010 SPLOPKQDFDDBOS-SANMLTNESA-N 452.620 4.894 0 1 JJAF CCCC(=O)Oc1ccc2c(c1)OC1=C[C@@]3(C=CC1=N2)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc13 962729021 GHQMGTOLSXIAAC-CJFMBICVSA-N 482.458 4.852 0 1 JJAF O=C(O)CCCCC[C@@]1(c2ccc(F)cc2F)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769546 SDYGGJQJQHFCDF-SIKLNZKXSA-N 455.423 4.889 0 1 JJAF COc1ccccc1[C@]1(c2ccccc2CN2CCCCC2)NCCc2nc3ccccn3c21 962990624 RQVJRMPJUHTWFB-LJAQVGFWSA-N 452.602 4.766 0 1 JJAF COc1cc2c(cc1OC)[C@H](C[C@](C)(O)C1CCCCC1)N(C(=O)c1ccccc1N)CC2 963135911 CEMOQNOWGCQQSL-HOFKKMOUSA-N 452.595 4.747 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(CN2CCOCC2)cc1)c1ccc(F)c(F)c1 963637480 SLIYIPRJIHEPSN-SLQAJWMNSA-N 494.582 4.640 0 1 JJAF COc1ccc(-c2cccc(F)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772652161 WIFFXDVBWBVOHD-UHFFFAOYSA-N 491.500 4.594 0 1 JJAF Cc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@]1(C)[C@@H]3C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@H]21 2356759320 DMOCICSLTAAKOU-VWVWDYQQSA-N 490.596 4.916 0 1 JJAF CC(=O)OC[C@H](C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356791471 IPFQPXQUDDBYPJ-DAEXVTEVSA-N 476.698 4.874 0 1 JJAF O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2cccs2)n1 2356873823 YJEUHAWNKKCNPY-OHUMZHCVSA-N 474.542 4.554 0 1 JJAF COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CSc2ncn[nH]2)[C@H]3c2ccc(OC)cc2)cc1 15973822 GJNXCRYDTJDWJC-FMDISDPZSA-N 489.601 4.737 0 3 JJAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@H](CO)Cc1ccccc1 774029 KACHVSOOMSWJRI-NRFANRHFSA-N 472.541 4.749 0 1 JJAF CC1CCC(NC(=O)c2cccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@]4(C)C3=O)c2)CC1 2108420 DXRRQWWUMLHCOQ-VKMBUOFMSA-N 470.573 4.717 0 1 JJAF biogenic COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 4081625 NTDXWSXRUVHLME-UPVQGACJSA-N 450.922 4.765 0 1 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2)c1OC 4208600 OTGPPUVEIXWHGO-DHLKQENFSA-N 464.949 4.808 0 1 JJAF COc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1 13587599 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465.641 4.596 0 1 JJAF C[C@@H](c1ccc(-c2ccc[nH]c2=O)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O 96178514 SUFZCCQFMDDVCF-HFJWLAOPSA-N 450.510 4.752 0 1 JJAF C[C@@H](Sc1cc(-c2cnn(CC(=O)N(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 96285958 LYNPZUDFYICMHX-LLVKDONJSA-N 468.385 4.915 0 1 JJAF CCN1C(=O)[C@@]2(C[C@@H](N)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929197 VVUSTJCAAGXHSG-NLFFAJNJSA-N 481.474 4.784 0 1 JJAF CC(C)(O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1 101469848 TULXVNWJSSBZFX-WOVMCDHWSA-N 486.567 4.941 0 1 JJAF COc1ccc(NC(=O)c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)cn1 114764630 YCHYPRYCRWOSRW-UHFFFAOYSA-N 489.620 4.802 0 1 JJAF C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(OC(F)F)c1)c1ccc(C(=O)O)cc1 114767382 QUHMFZSLHRSAPJ-NSHDSACASA-N 481.402 4.941 0 1 JJAF Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@H]3CN(c4ccnc(-c5ccccc5)n4)[C@H]3C2)c1 116825334 PRZINKCNQUYNTL-RXVVDRJESA-N 452.480 4.822 0 1 JJAF CCCC1([C@H](O)c2cccc([C@@H]3[C@@H](O)CC(=O)[C@@H]3Cc3cccc(OCC(=O)OC)c3)c2)CCC1 144567343 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XSFLOONCBCCGCX-GQRCBVMOSA-N 463.375 4.978 0 1 JJAF COc1cccc2nc(C[C@@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@H]3CC(=O)O)[nH]c12 2356488131 ZUBSSUURFDVKAQ-DOTOQJQBSA-N 477.483 4.626 0 1 JJAF Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@@H]43)cc2)cc1 33880699 HUHRVJNGMGWGMI-IAPPQJPRSA-N 483.612 4.793 0 3 JJAF CC(=O)Nc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 61902815 SVVLZKNUTMQIRL-UHFFFAOYSA-N 492.938 4.892 0 3 JJAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCCC1)C2 95570107 HZWKXSZFZVFOGT-OSPHWJPCSA-N 479.404 4.582 0 3 JJAF CSCC[C@H](C(=O)Nc1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95570462 KXDBWLPWLZGRRX-LJQANCHMSA-N 466.573 4.600 0 3 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 775702 GWMDVIJCLHMEED-IUODEOHRSA-N 483.403 4.556 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208400 OQWIKVVZNIUXKM-UCFCWBNQSA-N 487.358 4.944 0 1 JJAF CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Nc2ncc(Br)s2)cc1 28135836 JJVLRBPDXLJOPM-UHFFFAOYSA-N 472.411 4.609 0 1 JJAF Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c12 28467279 UDVBLMYVXYMBFJ-UHFFFAOYSA-N 467.013 4.844 0 1 JJAF CCCCN(C)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 36176320 SKCSOCOANFPLDY-UHFFFAOYSA-N 488.679 4.989 0 1 JJAF COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 36410905 ONHAZCJPHPIFHW-ZDUSSCGKSA-N 458.417 4.516 0 1 JJAF in-vivo COc1ccc(-c2nnc3c(n2)c(-c2cc(OC)c(OC)c(OC)c2)nn3-c2cccc(OC)c2)cc1 40917834 DUVYKHXRBBJYJH-UHFFFAOYSA-N 499.527 4.588 0 1 JJAF CCNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 49110421 HEUIHAJXEGXNNB-UHFFFAOYSA-N 479.544 4.874 0 1 JJAF COc1cc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC 49110799 ZCHFVEHKZJENPU-UHFFFAOYSA-N 468.544 4.898 0 1 JJAF in-vivo CCC(C)(C)C(=O)OCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 72173008 BESJSCZFXZUHKD-HSZRJFAPSA-N 476.573 4.891 0 1 JJAF CN(C)C(=O)c1ccc2c(-c3ccnc(NC4CC4)n3)c(-c3cccc(C(F)(F)F)c3)nn2c1 73278182 IPRSMLHXYCVNOZ-UHFFFAOYSA-N 466.467 4.753 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82070571 HWROGNDZWGXBEO-CQSZACIVSA-N 493.507 4.542 0 1 JJAF COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(NCCCOC(C)C)c2cc1OC 82129667 IZBIRFMULZOHJO-UHFFFAOYSA-N 493.652 4.817 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCOc1ccccc1 82213665 WWUOFDGTHMOFJS-HEGKUTMBSA-N 478.633 4.632 0 1 JJAF COCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)no1 84668608 TXDAURYRIAGJTB-UHFFFAOYSA-N 493.520 4.995 0 1 JJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1F 95699653 VXJHNJFFJGWPLE-XMERXJNXSA-N 481.612 4.530 0 1 JJAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@H]34)cc2)c1 95873714 YRONVPSRGAJUBK-LSMIHOHGSA-N 490.669 4.584 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C 101986068 HIRZFMOIKMLUHF-DYESRHJHSA-N 463.529 4.553 0 1 JJAF COc1ccc([C@H]2C3=C(CCCC3)Nc3nc(-c4ccc(N(C)C)cc4)[nH]c(=O)c32)cc1OC 103162539 IPXQWCADFZORAB-QHCPKHFHSA-N 458.562 4.906 0 1 JJAF CC(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N/C=C\c1c(CC=C(C)C)[nH]c2ccccc12)C(C)C 139173832 LZMGVEBBGAACEJ-PNNSPMEGSA-N 494.680 4.797 0 1 JJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H](C)N4CCCCC4)cc3)oc2c1 139330367 MFYZTNJEQQFRAF-RTBURBONSA-N 460.578 4.998 0 1 JJAF COc1ccccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12 146468591 JADUZXPXJACWGP-UHFFFAOYSA-N 452.624 4.696 0 1 JJAF COc1cc2nc(N3CCCCC3)nc(N[C@@H]3CCCN(Cc4ccccc4)C3)c2cc1OC 149562881 OTUPPSYFLGZFSB-OAQYLSRUSA-N 461.610 4.714 0 1 JJAF O=C(/C=C/CN1CC2(CCOCC2)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311849 SZLAQBNHGVKZED-OWOJBTEDSA-N 487.988 4.835 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c1-c1ccccc1 169703910 SLQMKRMRSQJANT-UHFFFAOYSA-N 494.595 4.635 0 1 JJAF CC1=NC(=O)N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)OCCOc1ccccc1 169729884 RBXUYZBLXHFNJT-DQEYMECFSA-N 458.514 4.729 0 1 JJAF CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1 209376111 SMNNNMPJTRFTQR-VXKWHMMOSA-N 464.518 4.528 0 1 JJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(O)CC[C@]5(C(=O)O)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12 238743229 KDGLSBBFUBIUBL-ZFMGYBAGSA-N 474.682 4.929 0 1 JJAF COc1ccc(Cl)cc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)ccc1OC 261093699 DXCJCWPYDNUNQX-SFHVURJKSA-N 458.873 4.504 0 1 JJAF CCOC(=O)[C@]1(Cc2ccccc2)c2c(cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)CN1C 299840977 XCEHXJCCOGXTBG-VWLOTQADSA-N 480.490 4.862 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(Br)ccnc3[nH]1)C(=O)OC2 586914741 AVJXHPDXEYBEQG-NYYWCZLTSA-N 472.339 4.535 0 1 JJAF OCc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2c1 586965069 FJJBCJCRPBZFJY-UHFFFAOYSA-N 451.939 4.901 0 1 JJAF Cc1cc(C)c(O)c(-c2nc3ccc(O)c4c3c(c2C2CC(=O)NC(=O)C2)-c2ccccc2C4=O)c1 586989696 PQVQSRIXEWJIFU-UHFFFAOYSA-N 478.504 4.661 0 1 JJAF FC(F)(F)Oc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1Br 587007029 WRHQEBHEPOPYHB-UHFFFAOYSA-N 477.038 4.696 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)Oc4ccc(F)c(F)c4)[nH]c3c2)cc1 587151052 PFOQLIQPDRGAJY-CYBMUJFWSA-N 459.474 4.791 0 1 JJAF COc1cccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587202068 BOMAQSQNIMAXOF-OAQYLSRUSA-N 459.502 4.673 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)nc2c1 587204616 XREIALADLVBWLW-UHFFFAOYSA-N 454.365 4.693 0 1 JJAF C[C@]1([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342999 IYNOUHPDYGMNLB-BXTSTYNKSA-N 491.515 4.687 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CN1C(=O)c3c(sc4c3CCCC4)N/C1=C\Cl)O2 587415248 QSKFZZFNXMXHGC-DRTMAPTHSA-N 457.983 4.847 0 1 JJAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587530079 AUFCICMLOFFXAJ-VSGBNLITSA-N 472.493 4.706 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCN(c1cccc(Br)c1)C2 587542873 ZAVZLXGPMYUCIF-NFBKMPQASA-N 452.304 4.765 0 1 JJAF COCOc1ccc([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587586297 KEQMDAYHXFQVJM-IGKIAQTJSA-N 455.466 4.675 0 1 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Cc1cc2c(cc1O)[C@@H](c1c(Oc3ccc(F)cc3F)n(C)c3ccccc13)N[C@H](C(=O)O)C2 963486994 ARCZQMIRIMMKTA-CYFREDJKSA-N 464.468 4.951 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(C=Cc3ccccc3OC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777885 RMYSLRYQFGGNNK-PMERELPUSA-N 494.547 4.754 0 1 JJAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1 1772620232 JJDMYYLIPNQZQN-UHFFFAOYSA-N 457.405 4.874 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)C=CCC(C)C)[C@@H]3C[C@H](O)[C@@]2(O)C1 2356412739 YTZNMHGTJZDBQX-WYKPJBDHSA-N 476.698 4.872 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O 8681999 BWGFZZHEFHFUHB-HGPNYFESSA-N 467.518 4.804 0 3 JJAF aggregator CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 769935 NNBOCCWMTMUZSC-RBBKRZOGSA-N 473.451 4.652 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 4075508 NPVRRAISEOIVKJ-IFMALSPDSA-N 473.451 4.652 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)C(C(=O)O)C(=O)O)cc1 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RKNCBWCYWQXUIU-HDICACEKSA-N 450.533 4.877 0 1 JJAF CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1 82164238 CIAJNUVPGGGSMF-RBQRDFNRSA-N 455.551 4.880 0 1 JJAF COc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)cc1 82187021 BSAWPRHKJHOFGV-UHFFFAOYSA-N 468.536 4.933 0 1 JJAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2C(C)C)c1 82191506 NOOVQOHRXYOXPU-UHFFFAOYSA-N 469.545 4.592 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CCN(CC2CC2)CC1 95868524 MOKBBBVFNNXKFR-SANMLTNESA-N 477.624 4.619 0 1 JJAF COC(=O)c1c(CNc2ncnc3ccccc23)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170298 ZVUIXXKWRNQDGZ-UHFFFAOYSA-N 470.916 4.986 0 1 JJAF CCC[C@H](Nc1cncc(-c2ccc(OCCCN3CCOCC3)c(OC)c2)n1)c1cccnc1 138816293 QZZYSXIWUJBAFE-QHCPKHFHSA-N 477.609 4.602 0 1 JJAF FC1(F)CC[C@H](n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CN(C3COC3)C2)C1 146456570 LOMVZKDTFVOTTF-AWEZNQCLSA-N 467.442 4.604 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@H]2C[C@H]3C[C@@H]2[C@@H]2[C@@H](C(=O)O)[C@@H]23)c1 169354198 SQPUPAACQRNHPK-PXICWJBVSA-N 489.656 4.670 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169695885 NIDGMTMZMPZFNW-UIOOFZCWSA-N 490.556 4.564 0 1 JJAF N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1 203405183 FETNGKPEELWQKP-UHFFFAOYSA-N 479.713 4.809 0 1 JJAF O=S(=O)(Nc1ncns1)c1ccc2c([C@H]3CCCN3Cc3ccccc3)cccc2c1 206159360 VRVGAVKSTOEFRS-JOCHJYFZSA-N 450.589 4.829 0 1 JJAF CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 253668470 PPADMZQKLQKZMX-UTAKRWIWSA-N 477.667 4.876 0 1 JJAF CC1=C(C(N)=O)[C@@H](c2ccc(SC(F)(F)F)cc2)N2NC(SCc3ccccc3)=NC2=N1 473137220 WXYMPMJEXPWRHW-QGZVFWFLSA-N 477.537 4.578 0 1 JJAF Cc1cc(NC(=O)c2ccc(C(F)(F)F)c(N3CCOCC3)c2)ccc1NC(=O)c1cnoc1C 473248643 PJXZLCMIABTJDG-UHFFFAOYSA-N 488.466 4.651 0 1 JJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3[nH]c(Cl)nc(C(F)(F)F)c-3n1)C(=O)OC2 586915016 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453.288 4.967 0 1 JJAF CCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cc(Br)c21 587683614 ODOCCUHZDQFVBS-YBTHPKLGSA-N 482.191 4.803 0 1 JJAF C[C@H]1CCc2cc(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2cc(Br)c(F)cc21 587736890 XFLGVFFLPAQZBP-WCBZVUCDSA-N 475.333 4.628 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(OCCC(=O)O)cc2)N1 587795139 QTQAZNXYTHTVFR-FPTDNZKUSA-N 450.348 4.824 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801943 IOKCOKUGTLALPC-JCQPUDPBSA-N 473.342 4.635 0 1 JJAF Cc1csc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c1S(=O)(=O)c1ccccn1 962703382 IQYJKFANZOBIPX-KKSFZXQISA-N 474.648 4.876 0 1 JJAF COC(=O)c1ccc(COc2ccc([C@]3(C)NCCc4cc5cccc(OC)c5nc43)cc2)o1 963060793 WZOYUNRZXRROFC-MHZLTWQESA-N 458.514 4.611 0 1 JJAF CCO[P@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(OC)cc21 1772576575 GUJNKNDNLYIBRO-KGMZSHBCSA-N 477.542 4.689 0 1 JJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-c3ncccn3)c2)CC(F)(F)C1 1772601328 QDXUOYATZLMXIT-KRWDZBQOSA-N 456.880 4.533 0 1 JJAF COc1c2occc2c(OC)c2c(=O)c(C3=NN(C(C)=O)[C@H](c4ccc(F)cc4)C3)c(C)oc12 1772602501 JCMOELUAWAOXGV-SFHVURJKSA-N 464.449 4.702 0 1 JJAF Cc1cc(-c2nc(-c3ccc(F)c(OCC4(C)COC4)c3)n3c2CCO[C@H](C)C3)cc(C)n1 1772611841 LVIJSLOTSSAFKU-GOSISDBHSA-N 451.542 4.745 0 1 JJAF CC(=O)N(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1 1772641654 DETMXRBVADAKAO-UHFFFAOYSA-N 471.944 4.530 0 1 JJAF CC(C)=CCC/C(C)=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 1857569569 MGTHMZAXNMNTOH-QGOAFFKASA-N 481.568 4.515 0 1 JJAF CCN(CC)CCCNc1cc(Sc2nnc(NC(=O)Nc3ccc(C)cc3)s2)ncn1 1857581917 WPKIRFAWTYEAGG-UHFFFAOYSA-N 472.644 4.576 0 1 JJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 2356308390 PYTZKUONQRFNNU-XCCLDGQUSA-N 478.699 4.790 0 1 JJAF CO[C@H]1c2c(c(C)cc(O)c2C(=O)c2c(O)ccc(CC=C(C)C)c2O)OC[C@@H]1C(C)(C)OC 2356407732 IVWVFCBVDPCALQ-MRDQGFSESA-N 470.562 4.973 0 1 JJAF COC(=O)CN1CC=C(CCC=C(C)CCC=C(C)CCC[C@H](C)C[C@]2(O)C=C(C)C(=O)O2)C1=O 2356795519 MDKQSRHDWPBCFX-RBISFHTESA-N 487.637 4.769 0 1 JJAF COc1cc(CC[C@H](C[C@H](CC2CCCCC2)OC(C)=O)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O 2356851540 XKWNHYGYCCKQTA-RPWUZVMVSA-N 499.628 4.506 0 1 JJAF CCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 2356862792 UNILCTDPRMGSDM-XMMPIXPASA-N 499.585 4.905 0 1 JJAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCCC1)C2 95568305 ZSMPVVLFAZVNBM-CJAUYULYSA-N 493.431 4.972 0 3 JJAF CCOC(=O)[C@@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)NCc1ccc(C)o1 203469408 MUSVTIIQCTYQCB-AJTFRIOCSA-N 499.007 4.566 0 3 JJAF COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)N[C@H]1CCCC[C@H]1O 774986 MJGKJLDSSKBLLR-ZWKOTPCHSA-N 489.341 4.952 0 1 JJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)CC(C)(C)O2 2487914 OMDAMIMTCZWNJW-RDPSFJRHSA-N 498.595 4.516 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055660 WRGHXCBLWWIKAP-HDAAZOAOSA-N 451.325 4.644 0 1 JJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2cccc(C)c2)[C@@H]1c1c[nH]c2ccccc12 9603311 QSZZTMAGXQHINB-IZLXSDGUSA-N 481.596 4.762 0 1 JJAF COc1cc(O)c2c(=O)c3c(oc2c1)-c1c(O)c(CC=C(C)C)c(O)c2c1[C@H](C3)C(C)(C)O2 13373246 WGHQJSXSGKUCQL-HNNXBMFYSA-N 450.487 4.905 0 1 JJAF endogenous,in-man O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CF)(CNCc2cccc(-n3cccn3)n2)CC1 13797281 FGAXIWYDBRCYHX-UHFFFAOYSA-N 476.383 4.556 0 1 JJAF CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 26951823 ADEDQEZHVQJIPA-GVAUOCQISA-N 454.574 4.765 0 1 JJAF CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 36161373 CCIFTGGLGDFHPB-JYFHCDHNSA-N 497.705 4.702 0 1 JJAF O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1 40406294 RVMQZHDDVVRTFF-UHFFFAOYSA-N 459.421 4.938 0 1 JJAF CNCCN[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C 40874803 UPPWDLKGVZSHCS-NLFFAJNJSA-N 489.079 4.513 0 1 JJAF CCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 40937173 AWZHAXNDLDOYLA-UHFFFAOYSA-N 474.026 4.670 0 1 JJAF O=C(O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 45255330 CIBVEIXTWJXKQL-UHFFFAOYSA-N 467.934 4.751 0 1 JJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CC(F)(F)c1ccccn1 68196734 WYPRLYFVLKDLJA-FQEVSTJZSA-N 491.416 4.586 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2C[C@H]2CCCO2)cc1 82187997 XUPFJJQONCKRBU-XMSQKQJNSA-N 471.561 4.675 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 82197449 OIKJWLSQDNTGJY-NCWKOLODSA-N 478.633 4.634 0 1 JJAF O=S(=O)(Nc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1)c1ccc(F)cc1 84619247 FXFHWWVTASKQRA-UHFFFAOYSA-N 463.538 4.756 0 1 JJAF COc1cccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccccc3)cn2)c1C 95559899 XSZBTFAJWQLANB-HTIDIIIKSA-N 498.627 4.819 0 1 JJAF COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cn1 100085538 ZKNOJWWMOBXREH-QHCPKHFHSA-N 490.926 4.763 0 1 JJAF Cc1ccc2nc(Sc3nnc(-c4cccs4)n3-c3ccccc3)c3nnc(N)n3c2c1 103206998 BMWXEBUSJCQKGM-UHFFFAOYSA-N 456.560 4.629 0 1 JJAF CN(C)S(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 103235275 ZHACJIMRRRXSHM-UHFFFAOYSA-N 470.403 4.548 0 1 JJAF CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)Cc1cccnc1)c1ccc(OCF)cc1 139054150 TXAXSNHKHRFQJP-QFIPXVFZSA-N 455.555 4.681 0 1 JJAF CCOC(=O)[C@@]1(Cc2ccccc2OC)CCCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1 147360918 IOMQVEVLQZBHEU-OGHFIRNMSA-N 455.595 4.844 0 1 JJAF COCCOc1cc(F)ccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695958 LZQRURULKXKLSC-BJKOFHAPSA-N 479.504 4.609 0 1 JJAF CC1(O)CC(O)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cc(C(=O)O)ccc3-4)cc2)C1 169703919 OWOHMQRWTOYGDX-UHFFFAOYSA-N 468.509 4.665 0 1 JJAF COc1ccc(-c2c(-c3nc(CC(=O)NCC4CCOCC4)cs3)cnn2C(C)(C)C)cc1F 205169771 GASRSDSUUHPVBB-UHFFFAOYSA-N 486.613 4.662 0 1 JJAF C[C@@H]1CN2CCC[C@@]3(O)CCCCCC[C@H]4CCN5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]23)[C@@H]5O4 238789582 HLSDEWRIOPSGMY-KVARLTFLSA-N 492.745 4.811 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)[C@H](O)C(F)(F)F 261142160 NHQVWADCZMCLLL-ZJBJCVSYSA-N 452.517 4.601 0 1 JJAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(Cl)c1Cl 299824971 FFGKQSKYPTZWNF-SFHVURJKSA-N 450.366 4.792 0 1 JJAF Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc23)n1 299852694 WLSAHHOLYNSKHS-UHFFFAOYSA-N 497.296 4.699 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299887278 YONKAZALLIKYHP-DETVKUJNSA-N 496.966 4.689 0 1 JJAF COc1cc(Br)c([C@H](N)c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1OC 586975010 IOZNRUHRQUDFGK-HNNXBMFYSA-N 480.668 4.943 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2c1 586995575 KUERCOJYZOBXMZ-LJQANCHMSA-N 492.782 4.861 0 1 JJAF COC(=O)c1ccnc2[nH]c(-c3csc(Cc4ccc(NC(=O)OC(C)(C)C)cc4)n3)nc12 587013920 FNODJBVSMCYDRT-UHFFFAOYSA-N 465.535 4.806 0 1 JJAF CN(C)CCOc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028417 XXLLZQZUPICYMA-NMNUPHIUSA-N 452.624 4.640 0 1 JJAF CCCOc1cc2nc([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2cc1Br 587037964 OLGOOXVGIOFSQD-LLVKDONJSA-N 476.400 4.862 0 1 JJAF Cc1ccc(C)c2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc12 587176915 JOXDTYZPEBEFKS-GASCZTMLSA-N 492.574 4.544 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(F)ccc(Br)c32)[C@@H]1c1ccc(F)cc1 587331538 HTTOCPVSNIPIPV-VGSWGCGISA-N 472.241 4.639 0 1 JJAF CCOC(=O)COc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347749 MNYBULOTAAEDSL-AHWVRZQESA-N 450.462 4.748 0 1 JJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)ccc(O)c21 587349189 FIONETXPVRTAHO-YWEHKCAJSA-N 468.436 4.790 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)cc1OCCC1OCCCO1)O2 587378580 VXPOIQUOYOMSJQ-HXUWFJFHSA-N 462.340 4.578 0 1 JJAF Cc1cccc2nc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(Br)n12 587542069 FJVYCIVVKFSSFM-LAUBAEHRSA-N 451.276 4.814 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546951 KLIVVOYHWYKWOE-DENIHFKCSA-N 478.444 4.605 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1c(F)cc(Br)cc12 587568286 HGIIPERJSDYACE-PGRDOPGGSA-N 457.251 4.933 0 1 JJAF Nc1ncc([C@]2(c3ccccc3Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587609479 CLSRKTYMEGSJGP-CVDCTZTESA-N 450.903 4.990 0 1 JJAF CCOc1cccc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)c1 587665597 SRPLUPGFCPHPAV-UHFFFAOYSA-N 457.530 4.703 0 1 JJAF COC(=O)C[C@@]1(c2ccccc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587677881 MJAKZJKKGCPDAK-WLRWDXFRSA-N 471.164 4.692 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(I)cc2)N1 587737049 CQCRXVZITSAUGA-DYZYQPBXSA-N 460.128 4.991 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]2[C@H]2COCCN2C(=O)OC(C)(C)C)N1 587761565 PYGYUJFQWUKRKE-MDCUYGDXSA-N 483.422 4.754 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C(CC(=O)OC(C)(C)C)(CC(=O)OC(C)(C)C)N1 587790702 HPCXCZXAIYUECW-ZDUSSCGKSA-N 472.395 4.781 0 1 JJAF CC[C@@H](C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC)n1nc(C)c(Br)c1C 587867457 ZUDWSLPGHVVZIE-AWEZNQCLSA-N 486.292 4.840 0 1 JJAF COc1ccc2c(c1)N(C[C@H]1CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC1)C(=O)C2(C)C 653676828 LYUQTUCFDNXTIZ-SAABIXHNSA-N 455.986 4.665 0 1 JJAF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1cccc(S(C)(=O)=O)c1)N(C)[C@@H](C)C2 962634750 UTIMGZCRRKTUGI-UZTOHYMASA-N 465.615 4.584 0 1 JJAF Cc1ccccc1[C@]1(c2ccc(CN3CC=CC3)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962930651 YUHQIGLITAYSTR-PMERELPUSA-N 451.614 4.506 0 1 JJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(Br)c1O 963173921 FJGIFSSZTXDNPM-WFASDCNBSA-N 480.664 4.524 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)c2ccccc2[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963184944 UMKBDVRLHRVAQL-AYPBNUJASA-N 479.882 4.629 0 1 JJAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCc3ccc(C)cc3)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963513117 YPADNGFHUKWRGE-SVEHJYQDSA-N 489.616 4.546 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cccc(CN3CC=CC3)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963607704 KBRKPACFJDUOAS-PBBNMVCDSA-N 478.633 4.587 0 1 JJAF O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2scnc2c1 1772645901 WGTAUAZHQSPFJL-UHFFFAOYSA-N 468.478 4.914 0 1 JJAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@H](CO)c1ccc(Cl)c(Cl)c1 1857543929 OYXIWMZUUAJFCY-HSZRJFAPSA-N 499.398 4.731 0 1 JJAF CN(C/C=C/c1ccc(-c2cccnc2)cc1)CCN(C)S(=O)(=O)c1cccc2cnccc12 1857578966 UHLVNNIRDJVEMK-AATRIKPKSA-N 472.614 4.563 0 1 JJAF CC(C)N1CCc2c(sc(NC(=O)CCNCc3cn[nH]c3)c2-c2nc3ccccc3s2)C1 1857606423 LNERKEXNGBJWPC-UHFFFAOYSA-N 480.663 4.633 0 1 JJAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)[C@H]4O 2356806309 VRNXJAHMWNUHFR-MSOSVJBYSA-N 460.699 4.691 0 1 JJAF COc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 8672229 MJDAUSZYWQQRBL-RUZDIDTESA-N 463.603 4.523 0 3 JJAF COc1ccc2c(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1 61948002 CLRFURKASMVDKO-UHFFFAOYSA-N 495.578 4.639 0 3 JJAF CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1 2494201 MRPOFLPCMCKRLE-UHFFFAOYSA-N 474.951 4.529 0 1 JJAF O=C(c1ccc(O)cc1)[C@H]1c2cc(O)cc(O)c2[C@@H](c2cc(O)cc(O)c2)[C@H]1c1ccc(O)cc1 13383251 FQVHLQDBUOYEEX-OBDYRVMHSA-N 470.477 4.816 0 1 JJAF CCN(CC)CCOc1ccc(NC(=O)COc2cc(OC)ccc2C(=O)c2ccccc2)cc1 13741293 BZTZFCXXCXUVPA-UHFFFAOYSA-N 476.573 4.664 0 1 JJAF O[C@](Cn1cncn1)(c1ccc(Cl)cc1Cl)[C@@](O)(c1ccc(F)cc1)c1cccs1 26009184 QCCVNGXNPDINLL-NHCUHLMSSA-N 464.349 4.609 0 1 JJAF CCN(CC)CCC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 35139365 UDIRPMSNGFZSMH-GOSISDBHSA-N 487.069 4.758 0 1 JJAF CCN(CC)C(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36361098 WEXONJUQFVHPIR-MRRPDTRWSA-N 471.667 4.561 0 1 JJAF biogenic O=C(NC1CC1)[C@@H]1c2ccccc2C(=O)N(CC23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(CO)cc1 36376445 DNDOTVYTCLDSQK-JIXUABFDSA-N 484.640 4.955 0 1 JJAF Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCN)cc3)ccc2n1 71318555 CMFMGQWSFBZJHX-UHFFFAOYSA-N 483.616 4.785 0 1 JJAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)C1 72177149 GWXXSOYQFDDZEV-UHFFFAOYSA-N 465.800 4.926 0 1 JJAF CCN(Cc1ccccc1)C(=O)c1cnc(N(C)CC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1 82144744 ZIUNJRYACNZJOX-UHFFFAOYSA-N 492.620 4.924 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CCN(CC2CC2)CC1 95865368 FLRSNSGRCBBTLF-RUZDIDTESA-N 463.597 4.608 0 1 JJAF Cc1ccc(-n2nc(C3CCN([C@@H]4CCC[C@H](C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 142374883 BEIBMAAXWPHGTE-SIKLNZKXSA-N 498.635 4.629 0 1 JJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2Cc1ccc(C(F)(F)F)cc1 169320959 WOGUJLBOIUDAQB-ISKFKSNPSA-N 470.539 4.859 0 1 JJAF COc1ccc([C@@H]2[C@@H](C(=O)C3CC3)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1OC 169334535 NJTILZBYEKCSQE-ZPFZUWPUSA-N 459.542 4.809 0 1 JJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc(Br)c2)no1 169690253 PIPHYCVTSUGRRC-UXHICEINSA-N 479.286 4.648 0 1 JJAF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc(C2(C)COC2)[nH]c1C 219092572 WAXVSDLSBRUYCU-UHFFFAOYSA-N 454.574 4.873 0 1 JJAF Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)C(F)F)n3)nc2)ccc1F 226117147 WWYFVFJZLKWRGV-GLJUWKHASA-N 472.471 4.781 0 1 JJAF O=C(CCNC(=O)c1ccc(-c2ccc(O)c(C(=O)O)c2)s1)Nc1nc(-c2ccccc2)cs1 299826542 MGZOSGBOCBVCOS-UHFFFAOYSA-N 493.566 4.701 0 1 JJAF COc1cnc2ccc(=O)n(CCN3CCC(c4c[nH]c5cc(C(F)(F)F)ccc45)CC3)c2c1 299834960 TXKFDKQHGFEJRK-UHFFFAOYSA-N 470.495 4.785 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299873902 AMQGLJRZFDYMME-HSSCTXLOSA-N 496.692 4.809 0 1 JJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCCO)cc1 474609835 VZAYCCQSBBRCFW-UHFFFAOYSA-N 475.014 4.690 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnc(Cl)[nH]c-3n2)[C@@H]1c1cccc(Cl)c1Cl 587054617 HEWAESBUTYUPNO-HNNXBMFYSA-N 464.740 4.830 0 1 JJAF O=S(=O)(c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1)C(F)(F)F 587114463 AGXRCEGGNXXDMA-UHFFFAOYSA-N 474.180 4.700 0 1 JJAF N[C@H](N=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587171557 RNQLGPCOPFZSEA-LJQANCHMSA-N 459.890 4.547 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(Oc3ccccc3)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587351450 IPVZGJBBHIQDQU-LBNVMWSVSA-N 472.468 4.889 0 1 JJAF CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587361773 ACRFOMHGLRQROK-PGRDOPGGSA-N 487.508 4.923 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(Cc4ccc(Cl)cc4)c1SCC(=O)O)[C@@H](C2)C3=O 587454190 WXIMKSIMDZDVSS-GAJHUEQPSA-N 484.961 4.567 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)cc(Br)c1OCC(=O)O)CC2=O 587455789 GAISKRHJEVDRBI-QGZVFWFLSA-N 469.715 4.931 0 1 JJAF C[C@]1(c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532466 NKAKRKKIWHDWGQ-RUZDIDTESA-N 451.544 4.518 0 1 JJAF COc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587542891 ZBHIFCLVLRINQI-PGRDOPGGSA-N 456.292 4.744 0 1 JJAF C[C@]1(c2cccc(NC(=O)c3cccnc3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577532 KWWUZCVTYAUATQ-YIXXDRMTSA-N 452.466 4.917 0 1 JJAF CCOc1ccc(-c2nn(C(=O)COc3cccc(F)c3)c(=O)c3ccccc23)cc1OCC 587671709 QRMKIANMBWLAGT-UHFFFAOYSA-N 462.477 4.719 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Br)=CN(C)C=C2Br 587683907 PPPCBUOFGOCVEB-QMMMGPOBSA-N 481.001 4.736 0 1 JJAF COC(=O)[C@]1(/C=C/c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587685044 XFJZYGJGQYAQHM-AOYAVIPXSA-N 483.175 4.967 0 1 JJAF 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488.629 4.830 0 1 JJAF COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCCC1 1857633704 BUXJOOPUPALHOL-XYOKQWHBSA-N 457.578 4.703 0 1 JJAF O=C(c1ccc2cccnc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2 1857651841 YQQLLOSPAOYDSL-UHFFFAOYSA-N 453.464 4.913 0 1 JJAF O=C1[C@H]2C[C@@H](CN2Cc2nccs2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356392357 ZRZDKJGAXNWOFS-PKOBYXMFSA-N 475.492 4.610 0 1 JJAF CCCCC[C@H](OC(C)=O)[C@H](C=C[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 2356639752 BZLLAPVFQSKIRC-SGNDLWITSA-N 470.603 4.822 0 1 JJAF Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1 15973849 JTSHJXIXOARWHY-UHFFFAOYSA-N 457.603 4.829 0 3 JJAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(Cl)c1 199359357 ZNFUGTKOZSFOBF-SFHVURJKSA-N 460.766 4.882 0 3 JJAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 791549 PLOLXNNNDPQULV-BJKOFHAPSA-N 490.600 4.702 0 1 JJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(F)cc2)[C@@H]1c1c[nH]c2ccccc12 9560627 ZUVNBVADMSGFDP-RPBOFIJWSA-N 457.505 4.873 0 1 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CC(C)Cc1nc2c(NCCc3ccc(F)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82187429 GICOQLPDLVWYQM-UHFFFAOYSA-N 481.494 4.704 0 1 JJAF CC(C)[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206864 HJGSVLHITVBEFE-IBGZPJMESA-N 493.435 4.724 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Br)c1 84714514 CMVSANPCYWKXDN-AWEZNQCLSA-N 467.429 4.538 0 1 JJAF CC(C)n1c(=O)n(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCOc2ccc(F)cc2)c2ccccc21 101234576 KWUQEXRNLDLLOV-FGZHOGPDSA-N 480.584 4.545 0 1 JJAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccccc4)CC3)C2)c2cc(C(F)(F)F)ccc21 101448306 GWGRACKHWJVFCC-XGAFWQRZSA-N 485.554 4.531 0 1 JJAF CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)ccc1O 103961214 TZOXXMQEWVWVJQ-ZGFCVWDJSA-N 483.561 4.730 0 1 JJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(C(C)(C)O)C[C@@H](O)[C@](C)(O6)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 137715023 MYFXLNCTJCGURQ-HAYBHOPZSA-N 488.665 4.513 0 1 JJAF CCC(=O)N1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2[C@@H](C)C1 169345235 ABKGHWKSGAOXGR-INIZCTEOSA-N 493.011 4.875 0 1 JJAF CCOC(=O)c1ccc2c(c1)nc(-c1ccc(Br)cc1)n2CCCN1CCCC1=O 169353535 FIRDNJMYHZNTJG-UHFFFAOYSA-N 470.367 4.655 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2N)C1 169702050 GRGVJAOANIDDFC-JOCHJYFZSA-N 486.056 4.980 0 1 JJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(OCC(F)(F)F)cc2)c1 169707297 DWSQTPIBHLDCEA-SFHVURJKSA-N 486.494 4.508 0 1 JJAF Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1 204420675 XLJFYTCFZPOLIV-SFHVURJKSA-N 495.647 4.707 0 1 JJAF O=C(N[C@@H]1CCCCN(CCc2ccc(F)cc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205008368 XJCGSWXUQJBUHU-HSZRJFAPSA-N 457.553 4.591 0 1 JJAF Cc1ncc([C@@H](CNC(=O)c2cccc(OC(F)(F)F)c2Cl)N2CCC(F)(F)CC2)cn1 207676467 BLSSXEQOKNZMMT-OAHLLOKOSA-N 478.849 4.539 0 1 JJAF CN1CCN(CCCC(=O)O[C@@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 254169314 WYGCTGIFKJHZIM-WUWGLDPXSA-N 489.704 4.608 0 1 JJAF CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC(CO)CO)c1 299831559 QQIJWOFYHMNSTN-UHFFFAOYSA-N 451.648 4.829 0 1 JJAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 299877470 HIYQYFLAFZOVHL-CVCGSLCWSA-N 495.494 4.738 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccccc1Br 299886953 YBZLFLDUGPUQLJ-CCPTVDRVSA-N 476.367 4.854 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c1 586966946 MZRMQFFJFDDRLR-UHFFFAOYSA-N 498.977 4.754 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cncc(Br)c3[nH]1)N2 587030396 DGZVOFHDQMYKDV-TZZQWBKVSA-N 450.387 4.847 0 1 JJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(Br)ccc(Br)c4[nH]3)cc12 587036823 AMWJXADVLKSJBO-MRVPVSSYSA-N 497.216 4.836 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cncc(OC)c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587054049 BOHFPWQGQVLKDT-SFHVURJKSA-N 459.333 4.838 0 1 JJAF COC(=O)c1cc2nc(C[C@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c(F)c1Nc1ccccc1 587093500 FNOYETUQMJWHBK-NRFANRHFSA-N 494.470 4.990 0 1 JJAF Cc1csc([C@](O)(Cc2nc3c(Br)ccc(Br)c3[nH]2)C(F)(F)F)n1 587094198 MOBNUAUQRHCRDR-CYBMUJFWSA-N 485.123 4.845 0 1 JJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Br)cc(F)cc2[nH]1 587181567 VLHRWYAHSHELSU-ZETCQYMHSA-N 463.092 4.904 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(Br)ncc2[nH]1 587219794 OVWDGKOJKUTUOV-OAHLLOKOSA-N 489.370 4.810 0 1 JJAF Cc1oc2nc(Br)nn2c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322287 GYYVPYPYADJABU-IERDGZPVSA-N 472.270 4.512 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc31)O2 587397421 AORHIIOGKZXZKD-UIOOFZCWSA-N 450.535 4.600 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1CCCCN1C(=O)OCc1ccccc1 587583466 SBGCPRUUFGUOFJ-UVWWXKGLSA-N 459.498 4.914 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnccc3C(F)(F)F)c(=O)c3ccccc23)c(O)c1 587665429 NBPIWDCHRINIJH-UHFFFAOYSA-N 482.462 4.718 0 1 JJAF COC(=O)COc1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587798441 XWDHEESQVFBPSA-IVCQMTBJSA-N 484.365 4.966 0 1 JJAF COc1cc(O)c2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1cc(C)cc(O)c1C2=O 587811667 XEJIHQGUSQQQBZ-VDBVYFBLSA-N 498.348 4.687 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(C(=O)O)cc12 587820309 AUPMHAMWEYSITB-YYUOZPCZSA-N 466.306 4.657 0 1 JJAF CCOC(=O)C1CCN(c2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)CC1 653837740 ZCZIDPLHRPPQEF-UHFFFAOYSA-N 499.203 4.572 0 1 JJAF O=C(O)C1=C[C@]2(C(OCc3ccccc3F)=CO1)c1ccsc1CCN2Cc1ccco1 962720284 ZRIFXUASHFUIAX-XMMPIXPASA-N 453.491 4.791 0 1 JJAF COc1ccc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1OCC1CC1 963137931 IQDMYRSHKPECOS-MHZLTWQESA-N 488.584 4.871 0 1 JJAF COC(=O)c1cc(OC)cc(OC)c1[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862545 BOSGYDCEWBWRDL-OSPHWJPCSA-N 499.560 4.525 0 1 JJAF Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1 1857534752 SRZATJYBFFQUIN-UHFFFAOYSA-N 485.354 4.680 0 1 JJAF COc1cccc(/C=C/CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1 1857556723 NMRAOSNPRPFZFF-PKNBQFBNSA-N 485.565 4.515 0 1 JJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](O)C=C1C3=CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)C[C@H](O)[C@@]12O 2356789024 CUHUOUYPBYOPRV-XSGBVRLSSA-N 474.682 4.936 0 1 JJAF CC(=CCCC1=C[C@@H](Cc2ccoc2)N(CC(=O)O)C1=O)CCC[C@@H](C)C=C1OC(=O)C(C)=C1O 2356807128 WDYWRFAHHAFRQU-XMSQKQJNSA-N 483.561 4.850 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]5(CC[C@H](Cc6cccc(NC[C@@H](C)O)c6)C5)[C@@]3(C)[C@@](C)(C4)[C@@]12O 2356811180 BEYOUAZHQWMFJT-BEVGVJPXSA-N 481.677 4.600 0 1 JJAF CN(C(=O)CN1CCN(c2cc(-c3cccc4oc5ccccc5c34)ncn2)CC1)c1ccccc1 61897171 PMXXZJRHUAUWQK-UHFFFAOYSA-N 477.568 4.828 0 3 JJAF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788496 HCSGRPYEQGZEHO-AVRDEDQJSA-N 487.383 4.745 0 1 JJAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1 4051663 NLZXHFKJIMVKRE-ISKFKSNPSA-N 495.373 4.745 0 1 JJAF COc1cc2c(cc1OC)[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)[C@H]1c3ccccc3CCN1C2=O 4127902 KGCKSJQIWRHFOW-RYRVMRHHSA-N 482.580 4.734 0 1 JJAF O=C(O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 13755700 LEMUQYVGNWVOOC-RBUKOAKNSA-N 463.374 4.725 0 1 JJAF COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(CCCN(Cc3nc[nH]n3)[C@H]2c2ccccc2)C1 13818514 CUFZTGAKJQIXIH-PUZWTLIVSA-N 488.510 4.992 0 1 JJAF CCCCc1nn(C/C=C/c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832246 VVEJSHYMBUICKN-FMIVXFBMSA-N 491.599 4.996 0 1 JJAF O=C(N[C@@H](Cc1cc2ccncc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 14955344 KHZPTDYZNRHGTO-FQEVSTJZSA-N 456.527 4.893 0 1 JJAF Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3ccccc3)c2=O)c2ccccc21 25425721 WRVRTYFKEADWFL-UXHICEINSA-N 467.573 4.603 0 1 JJAF biogenic COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N)ccc23)cc1 27703985 WKICNJHLMCLEFW-UHFFFAOYSA-N 470.481 4.761 0 1 JJAF CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 27736652 LSHVKOSGRMQGAL-STIUTOJCSA-N 450.322 4.681 0 1 JJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1ccc(F)cc1)C1CCCCC1 28818761 RMCLCGKHIJSMEJ-AREMUKBSSA-N 451.586 4.625 0 1 JJAF Clc1ccc2c(NCCNCc3nc(Cc4ccccc4)c(N4CCOCC4)o3)ccnc2c1 28824116 UORONXKRMTUJAG-UHFFFAOYSA-N 477.996 4.505 0 1 JJAF Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O 35080004 YEMQPAHBMSLZJE-UHFFFAOYSA-N 490.987 4.524 0 1 JJAF COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2N[C@H](C)c2cccc3ccccc23)c1 36476087 FWERGSRDIOZVGI-DQMJNTIXSA-N 468.619 4.797 0 1 JJAF C[C@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872794 UTEMLOIUZLVPPE-CDCSOVCHSA-N 458.473 4.652 0 1 JJAF COc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1 43206835 KYBHINSMPOVFDS-UHFFFAOYSA-N 457.549 4.723 0 1 JJAF CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1 49807879 ODHRBZMMNUOLGG-GUWJCNJBSA-N 471.645 4.812 0 1 JJAF CCCN(CCC)c1cc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2cc1NC(=O)C1CC1 72175227 NIFUULDGIBMCPF-PGUFJCEWSA-N 497.665 4.866 0 1 JJAF CCCCCc1nc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)oc1C 82175714 OBWIFAMWABJJRF-QGZVFWFLSA-N 451.546 4.681 0 1 JJAF CN1C/C=C/COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1 84710259 SWWXXPBMWZJWOL-SNAWJCMRSA-N 491.661 4.942 0 1 JJAF COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)C(=O)O)cc1OC 95586235 QKWYGZIHAGYUDI-OVLDKNNWSA-N 462.498 4.535 0 1 JJAF COc1ccccc1NC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N(C)[C@H]2CO 95878092 FFXXDMNBHFHFEM-RJWMVNQGSA-N 461.537 4.907 0 1 JJAF Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C2=O 96286156 SXJKZNCAQMDVGI-UHFFFAOYSA-N 455.558 4.774 0 1 JJAF CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccccc4)cc23)cc1 103135358 BNTYIAAJFZIVQY-UHFFFAOYSA-N 496.567 4.671 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)cc31)CNCCC2 115010009 UXPRSYUNSATVJJ-UHFFFAOYSA-N 451.929 4.737 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@H]3C[C@H]4C[C@@H]3[C@@H]3[C@@H](C(=O)O)[C@@H]34)c2)cc1F 169354160 OMEWJWUGGRDZKF-GMRQTWKKSA-N 481.608 4.555 0 1 JJAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCF 169372936 DNRUKMHRMHWNMH-RDGPPVDQSA-N 459.343 4.539 0 1 JJAF CC(C)N1CCC([C@H](C)Oc2ccc3c(c2)OCCn2cc(-c4ncnn4C(C)C)nc2-3)CC1 203787398 IDDNRCQIEHPNNW-IBGZPJMESA-N 464.614 4.670 0 1 JJAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CC(F)(F)CN1CCNCC1 220845053 SAHLQHRHBGCOPL-UHFFFAOYSA-N 486.529 4.906 0 1 JJAF CO[C@H]1C[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1 224232385 YKEKXUZALGCYOY-CVDCTZTESA-N 460.405 4.598 0 1 JJAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4cc(Cl)ccc4[C@H]3C2)CC1)c1ccccc1 253706653 SBWHRYGCOLHDTI-UEUXDIAVSA-N 486.081 4.915 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@@H]3C[C@H]4C[C@H]3[C@@H]3[C@@H](C(=O)O)[C@H]34)c2)cc1F 261148965 OMEWJWUGGRDZKF-QHHJMMKJSA-N 481.608 4.555 0 1 JJAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(C)C)cc2)cc1C 299819944 FEHMMGCJXXOKRO-NDEPHWFRSA-N 456.542 4.604 0 1 JJAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299887190 YKCCTXUYPXXVNG-VANUSSGQSA-N 496.623 4.821 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C[C@@H]2CCCC[C@H]21 586958582 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CCCCCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 45201435 JGPBZSWHAAAROI-OAQYLSRUSA-N 497.583 4.891 0 1 JJAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(N)Cc2ccccc2)nn1 70463217 YQODZBPOTODLDP-HOYKHHGWSA-N 478.490 4.631 0 1 JJAF Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(F)cc2C(=O)CCc2ccc(F)cc2)CC1 73167357 MJRMRVRGWOMRJT-RUZDIDTESA-N 494.582 4.651 0 1 JJAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@H](c1ccccc1)CN2 82208836 YTXSWKVRXIYNGQ-SANMLTNESA-N 490.563 4.544 0 1 JJAF O=c1[nH]c([C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12 95591927 LZQNJDQXSZXERV-LOSJGSFVSA-N 465.532 4.836 0 1 JJAF Cc1ccc(NC(=O)C(=O)NC2CC3(CCCCC3)NC3(CCCCC3)C2)cc1Br 96915540 DQGZQXYAKZEMAY-UHFFFAOYSA-N 476.459 4.970 0 1 JJAF C[C@H]1COc2c(NC(=O)[C@H]3CC[C@@H](COc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 103030850 ZHPPNGQRRSCWHO-ULQDDVLXSA-N 494.519 4.616 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCC[C@@H]1C2 113186068 WLCXCIQTSZCPFL-GOSISDBHSA-N 494.517 4.843 0 1 JJAF CCS(=O)(=O)N(Cc1cc(F)c(F)c(OC)c1F)c1sc2ccccc2c1C(C)(C)O 115232007 YBTUIRJLLPEOEP-UHFFFAOYSA-N 473.538 4.911 0 1 JJAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc([C@@H]3CCCNC3)cc2)ncc1C(F)(F)F 147733013 WINJCYJRNKWDAB-HXUWFJFHSA-N 483.538 4.519 0 1 JJAF C[C@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C[C@H](C)O1 204965226 CKHSZGOIKJWYLP-HOTGVXAUSA-N 489.580 4.582 0 1 JJAF COc1cc2nc(/C=C/c3ccc(Cl)cc3Cl)n(CCCN(C)C)c(=O)c2cc1OC 299857219 DXMKWOIFXYJLDO-VQHVLOKHSA-N 462.377 4.843 0 1 JJAF O=C1CC=C(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)NN1Cc1ccc(F)cc1 587163763 OIZLDCRSQHBXAI-UHFFFAOYSA-N 469.236 4.761 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c([C@@H](NC(=O)c3ccccc3)c3ccccc3)nc2c1 587221961 XDQGXEKXLAQQEH-IBGZPJMESA-N 464.319 4.631 0 1 JJAF Nc1nccc2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c12 587222948 MKMJDYWCGZBCKE-DEOSSOPVSA-N 461.525 5.168 0 1 JJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1SCC(=O)O 587369727 OEUNVGBJBWLISO-NOZRDPDXSA-N 468.502 4.991 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)c(=O)n(Cc4c(F)cccc4Cl)c1)[C@@H](C2)C3=O 587424982 ZMZFNHBYOIWBCO-RCDICMHDSA-N 460.288 4.840 0 1 JJAF C[C@]1(c2cc3c(cc2Br)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538910 CGCPSMYXGXXEJR-NFBKMPQASA-N 469.287 4.803 0 1 JJAF Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655517 KZZWYFQYSGNOIH-LBPRGKRZSA-N 462.378 4.767 0 1 JJAF CCOc1ccc(-c2nn(C(=O)/C(=C\c3ccccc3)NC(C)=O)c(=O)c3ccccc23)cc1OCC 587671338 NGSNICIAUHVCOK-JJIBRWJFSA-N 497.551 4.678 0 1 JJAF Cc1nc2ccc(Br)cn2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587679400 FWLIRZFOFHSBSR-VVVCHXIZSA-N 453.153 4.930 0 1 JJAF COc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cc(C)cc(O)c1C2=O 587810724 UGBNHRDZYACXPY-XELLLNAOSA-N 498.348 4.687 0 1 JJAF CSc1ncc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Nc2ccccc2)n1 587843415 HYBWDULZZKWUEA-BUXKBTBVSA-N 459.388 5.467 0 1 JJAF COc1cc(NC(=S)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc(OC)c1OC 587863694 FLSVEKOHNHMLEW-UHFFFAOYSA-N 467.469 4.848 0 1 JJAF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)cc(C(=O)N[C@H](C)CCc3ccccc3)c2c1 621442694 RKRZQERQBKHDSI-TZIWHRDSSA-N 495.645 4.645 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CCN(c4cc(Cl)cc(Cl)c4)[C@H]3C2)n1C 653717835 JYMJYHGKDBZGLV-BEFAXECRSA-N 493.464 4.778 0 1 JJAF COc1ccc(O)c(C(=O)C[C@]2(c3ccccc3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1 962640770 RVBHERVQJHTKMA-WRHNGFHOSA-N 461.558 4.811 0 1 JJAF CC(C)(C)OC(=O)N1CCc2sc([C@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)cc2C1 962656350 AIZRIPGSPIHJCM-AMGIVPHBSA-N 493.629 4.778 0 1 JJAF N[C@@H]1C[C@@H](C2CCCCC2)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962928060 QRUNGHQFIHSVNT-FRRJMWIXSA-N 450.579 4.686 0 1 JJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(CSc2nnc(-c3cnn(-c4ccccc4)c3N)o2)N1 962962319 UQIWIXNJCIFRGR-QMTYFTJSSA-N 485.617 4.918 0 1 JJAF CC(C)(C)OC(=O)COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188395 MLYDVFSPASMVBW-UZLBHIALSA-N 485.886 4.768 0 1 JJAF Cc1cccc2c1[C@H]([C@H]1CCN1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853933 JZYDRJCZYZYMHX-OPYAIIAOSA-N 460.571 4.682 0 1 JJAF COc1cccc2cc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)oc12 1857556866 NAPZNYVQWVYFHS-QHCPKHFHSA-N 454.526 4.537 0 1 JJAF CC[C@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(Br)cc21 1857577282 GCBGSMQYZCPYLB-IBGZPJMESA-N 471.804 4.575 0 1 JJAF CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OCC2CC2)s1 1857647481 OXNYXRUDWDXWOZ-UHFFFAOYSA-N 473.620 4.683 0 1 JJAF O=C(Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21)Nc1nc(-c2ccccc2)cs1 1857747345 NDVVGCBXQCXYSU-UHFFFAOYSA-N 472.570 4.599 0 1 JJAF Oc1ccc([C@H]2Oc3cc(O)cc4c3[C@H]2c2cc(O)cc(O)c2[C@@H]4[C@@H](O)c2ccc(O)cc2)cc1 2356432208 SVANWPYLWKKZSK-ZZXHUEHTSA-N 470.477 4.659 0 1 JJAF CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@]3(C)C[C@H](C(C)=CCC=C(C)C)CC[C@H]23)OC[C@@H](O)[C@H]1O 2356571081 IDBOOCJKJVAGAO-PKEAWIPHSA-N 464.643 4.537 0 1 JJAF CC(=CCC[C@](C)(O)CCCC1=CCN(CC(=O)O)C1=O)CCC[C@@H](C)C=C1OC(=O)C(C)=C1O 2356665175 WYYBBHDVIXUYQA-WINIVTDRSA-N 489.609 4.567 0 1 JJAF O=C(O)CCC=CCC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 2356745179 IOFUFYLETVNNRF-WGHVJBFBSA-N 477.601 4.730 0 1 JJAF CO[C@@H]1[C@H](C)O[C@H](C(C)(C)C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@H]2C)[C@H]1C 2356804192 XRXVVACWXGQYPS-FVLWOMKMSA-N 452.632 4.609 0 1 JJAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1 4051675 NLZXHFKJIMVKRE-UPVQGACJSA-N 495.373 4.745 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4054981 KMUCKRMPYFZDHC-IRLDBZIGSA-N 464.368 4.826 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4207407 CJODOYLRKBBBLH-UKILVPOCSA-N 467.997 4.684 0 1 JJAF CCOc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4793432 BZCHSFWZLVCSHA-SXOMAYOGSA-N 467.569 4.804 0 1 JJAF O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2C1CCCCC1 6005209 CWFHEWNGCJWWRW-CMTIAEDTSA-N 466.585 4.765 0 1 JJAF Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1-c1ccccc1 13445978 XEEIYLYEMYOPQK-UHFFFAOYSA-N 492.512 4.639 0 1 JJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4Br)c3)cc12 14961687 BDYNXLQQBLVTRW-INIZCTEOSA-N 473.321 4.923 0 1 JJAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1)c1ccc(C(F)(F)F)cc1 25200021 ATHLUFRJJYWQBU-FXAWDEMLSA-N 499.514 4.789 0 1 JJAF biogenic CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)[nH]2)c1 26181321 FLZJOYZGXHWAFR-UHFFFAOYSA-N 489.037 4.621 0 1 JJAF Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1 26716997 HLVPVEOVTOGVAE-UHFFFAOYSA-N 473.023 4.622 0 1 JJAF OCCN1CCN(CCCOc2ccc(C3O[C@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 28816148 YNRIPWIHEKLVNG-FQLXRVMXSA-N 488.628 4.593 0 1 JJAF Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2F)c(=O)nc1N 31997717 HOYMCLBCVGEXOY-ZWEKWIFMSA-N 485.559 4.768 0 1 JJAF O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3n2CCCC3)CC1 42887441 UKOLGHQLXWRKMK-UHFFFAOYSA-N 486.037 4.596 0 1 JJAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C(F)(F)F)cc1c2C(F)(F)F 53298735 BVJAQMUZKJKTQB-OAQYLSRUSA-N 498.379 4.507 0 1 JJAF CCNCc1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)cc1 64512980 HXGCZFAFMWTKPO-QPLCGJKRSA-N 454.574 4.821 0 1 JJAF CN1CCN(CCCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 66259458 MYBKLMIOOHTTLI-UHFFFAOYSA-N 454.659 4.573 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NCCc3ccccc3)c2cc1OC 82128712 OWBAXHLARKFSDZ-UHFFFAOYSA-N 487.579 4.767 0 1 JJAF COc1cc(-c2nc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143689 QKCQTFIHZFTLKD-NXXWWENFSA-N 494.636 4.792 0 1 JJAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCCCc3ccccc3)ncnc21 82179770 DFJKOIIKJPXRIL-UHFFFAOYSA-N 454.578 4.551 0 1 JJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(Cc3ccc(Cl)cc3)[nH]n2)c(F)c1 95583962 YYCAQQASPFPTAD-UHFFFAOYSA-N 464.931 4.843 0 1 JJAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 100286678 HVHGKDJZVSVEFS-RPBOFIJWSA-N 466.493 4.927 0 1 JJAF COc1cc(S(=O)(=O)c2cccc(OCc3ccccc3)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 100633118 XKTOKRVNJRLCMK-CYFREDJKSA-N 488.609 4.948 0 1 JJAF CC1=C2C[C@@H](OC(=O)Nc3ccccc3)C=C3C(=O)OC[C@]32C=CC2=C1[C@H](c1ccoc1)OC2=O 103232789 PTFZRHCZBXSHPG-SXRVJJPDSA-N 471.465 4.551 0 1 JJAF COC[C@H](C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ncc(C(=O)NC(C)C)s2)c1 113763324 ICFQPPIWNKUHDI-KRWDZBQOSA-N 451.592 4.688 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)cc1 147117830 PRMNZAFCTVVKFB-UHFFFAOYSA-N 476.539 4.687 0 1 JJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCCCO 169696151 JMQHHVMETYWQGS-BJKOFHAPSA-N 477.582 4.675 0 1 JJAF CCN1CC(c2ccc(C(=O)Nc3cc(Oc4cc5ccn(C(=O)NC)c5cc4OC)ccn3)cc2)C1 169711546 CNFZXCNGEPVHAU-UHFFFAOYSA-N 499.571 4.696 0 1 JJAF Cc1c(Br)cnc2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc12 586999584 BRDIINOTUAFPAJ-IHWYPQMZSA-N 451.118 4.733 0 1 JJAF CSc1sc(-c2nc3c(C)ccnc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587183590 YWTAPSLIPKDSDX-UHFFFAOYSA-N 493.417 4.503 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587189603 BQNRPZOWJLKUOQ-OAQYLSRUSA-N 472.611 4.598 0 1 JJAF CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(Br)cccc21 587324978 WCFNCDGFGHPOQI-CVDCTZTESA-N 468.278 4.525 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587344267 MJRBKUSWGCHHLJ-CKOJHNACSA-N 472.516 4.953 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(CCCC(=O)O)cc1)(c1ccccc1C(=O)O)O2 587408167 NJCWSVKLPQFBHO-HHHXNRCGSA-N 459.498 4.592 0 1 JJAF CN(C)/C=C\[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557458 RWAKPRALSVHWMF-LTLSANBUSA-N 453.441 4.926 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)n1 587579535 DNWHRFMHZSTSSP-DHLKQENFSA-N 456.454 4.531 0 1 JJAF CCn1ccc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)n1 587580728 JEAZBOYYYJVQIA-RDGATRHJSA-N 456.454 4.531 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1Br 587676965 JJDMBTGOSBOKBO-YYSFKGJASA-N 459.153 4.992 0 1 JJAF Cc1cccc2nc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(Br)n12 587685993 VDKMTKDWZCCKBR-ABKXIKBNSA-N 453.153 4.930 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797698 MZACSBKLNUOXDY-NPMXOYFQSA-N 462.359 4.505 0 1 JJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587798396 VNCFFLHIRCVVGG-QKVFXAPYSA-N 483.341 4.636 0 1 JJAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1SCC(=O)O 587847457 UBJLCPFEWUJEBK-PRWKNARSSA-N 454.361 4.571 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCN(c4ccccc4)CC3)s2)N1 587851595 CJPZFWMFLWXTAS-OYHNWAKOSA-N 487.442 4.995 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C)N2 587860876 HNWOQNMKOYBSEQ-ZUZCIYMTSA-N 473.377 4.770 0 1 JJAF COc1ccc(OC)c(-c2cc(C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)n[nH]2)c1 587863701 RFMVUIBOBBZUJR-UHFFFAOYSA-N 472.423 4.673 0 1 JJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc(Cl)cc3)(c3cnc4ccccn34)N12 962659373 FHIAWXVYRSIIKL-NSOVKSMOSA-N 482.971 4.926 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@@H](c2cccc(S(=O)(=O)CC3CCCCC3)c2)N1)C(F)(F)F 962774917 YQLHCRSBWUDNAQ-FGZHOGPDSA-N 465.537 4.776 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(Cl)c(F)c2)(c2ccccc2CN2CCC2)N1 962892491 FYTGRMPHHHTCMX-JYFHCDHNSA-N 468.931 4.715 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2cccc(CN3CCCC3)c2)(C2CCC2)N1 962981716 VVBYJYBOUWPLNV-SQJMNOBHSA-N 460.952 4.857 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)CC[C@@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O 963232354 RPXUABNQEJFCCY-JTOILGAVSA-N 486.653 4.708 0 1 JJAF CN1CCN(Cc2cccc([C@@]3(C4CCC4)c4cccc(Br)c4CCN3C)c2)CC1 963279714 JGCBPUXLUXLLLD-SANMLTNESA-N 468.483 4.728 0 1 JJAF COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1 1772598135 ZEVWPNVXBHMOFC-UHFFFAOYSA-N 498.974 4.771 0 1 JJAF O=C(c1cc(Cl)ccn1)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857634506 DYVMJFXXSFWEDH-UHFFFAOYSA-N 464.740 4.587 0 1 JJAF CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CN(C(=O)OC(C)(C)C)C2 1857762586 SBLBZIGASSBPMO-UHFFFAOYSA-N 461.990 4.894 0 1 JJAF Oc1cc(O)cc([C@@H]2c3c(O)cc(O)cc3[C@@H]3[C@H](c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H]23)c1 2356674877 XIXZNYHEKVCUNJ-OIIADRAWSA-N 486.476 4.772 0 1 JJAF COC1=CC(=O)O[C@]2(C=Cc3ccccc3)[C@@H]1[C@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 2356718511 XRZOOBAREQKOOU-YVHASNINSA-N 456.494 4.685 0 1 JJAF CN(C)c1ccc(CC(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccc(F)c(Cl)c4)no3)C2)cc1 61906085 RHWKILYTPOYTOJ-QGZVFWFLSA-N 484.959 4.734 0 3 JJAF Cc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2C(=O)C2CCCCC2)cc1 61923161 YRWZXEGWPOHWEO-TWJOJJKGSA-N 462.569 4.849 0 3 JJAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC 774522 DJMQNDFMKQDSBD-ROUUACIJSA-N 486.952 4.721 0 1 JJAF O=c1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]1 3819038 KUIOUPFLVCDGMI-UHFFFAOYSA-N 477.568 4.584 0 1 JJAF CN(CCOc1ccc(C[C@H](OCCc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 26247937 JTAIHHBKNPGIBT-VWLOTQADSA-N 460.530 4.598 0 1 JJAF Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1 35935042 UAVPDLMEWXPRFE-UHFFFAOYSA-N 458.484 4.833 0 1 JJAF COc1ccc2c(c1)CC[C@@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2 35936379 MGAPZDHHWGSFIH-JOCHJYFZSA-N 489.035 4.517 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCCN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1 36089513 WAPXCWVANCEDGJ-HHHXNRCGSA-N 451.570 4.531 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN[C@H]4CCC(=O)O)no2)cc1Cl 43206428 ZOYLRTXMJQGKKF-SFHVURJKSA-N 457.914 4.732 0 1 JJAF CC1(C)[C@H]2CC[C@@H](CNc3nc(NCCc4c[nH]cn4)nc(NCc4cc(F)ccc4F)n3)[C@@H]1C2 45229432 UNBBWBMCYXKCJT-KNBMTAEXSA-N 482.583 4.624 0 1 JJAF C/C=C/CN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 53243504 DIVGXRWMIVBBIU-LZKGHRGQSA-N 475.633 4.763 0 1 JJAF CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(Cl)cc3)C(=O)[C@]12C 82052732 GTGWVZFYELZEHZ-XMMPIXPASA-N 450.878 4.644 0 1 JJAF CCCC[C@H](CC)CNc1nc(N2CCN(c3ccccn3)CC2)nc2cc(OC)c(OC)cc12 82128465 AIRABKKQLYJCAS-FQEVSTJZSA-N 478.641 4.997 0 1 JJAF CCCCNC(=O)c1cnc(NCCc2ccc(OCC)c(OC)c2)nc1-c1ccc(F)cc1 82139370 HWMVMBMJBCBFJK-UHFFFAOYSA-N 466.557 4.875 0 1 JJAF CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 82150560 QSSIINIVJRYOOE-UHFFFAOYSA-N 455.602 4.776 0 1 JJAF O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccc(Cl)cc2N1 82156847 RQVFWSSKGKZGCU-UHFFFAOYSA-N 462.678 4.640 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CC[C@H]2CCCN2C)cc1 82181523 CKRHXINFXIJSIN-JOCHJYFZSA-N 488.567 4.515 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82198375 RIXNMJDJGXMBAU-MWHDXYTPSA-N 492.660 4.848 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82210381 HEECITHVNUIWPS-ILBGXUMGSA-N 479.621 4.970 0 1 JJAF O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccc3[nH]ccc3c2)c1 84722836 NUXMYQHRAUGVMF-RSURJUNSSA-N 492.641 4.884 0 1 JJAF C[C@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C 95573579 VHDCLXBXMSVMBZ-MWZGVQAKSA-N 483.008 4.834 0 1 JJAF CCCNC(=O)c1cc(C)c(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)cc1Cl 95607363 DSKHZYKMPFGIOT-IBGZPJMESA-N 451.394 4.721 0 1 JJAF CCc1cnc(-c2ccc(N3CCN([C@H](C(=O)N(CC)CC)c4ccccc4)CC3)c(F)c2)o1 103226307 IRJGJCPWQLFDMH-VWLOTQADSA-N 464.585 4.775 0 1 JJAF CCCCC[C@H](OC(C)=O)[C@H](/C=C/[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 138013016 BZLLAPVFQSKIRC-SDALJLPISA-N 470.603 4.822 0 1 JJAF CCOC(=O)C1=C(C)N=C2C[C@H](c3ccc(OC)cc3)[C@H](C(=O)OCC)C(O)=C2[C@@H]1c1ccccn1 169313744 XDKINYMTSPGNTM-VEXUSMLFSA-N 490.556 4.644 0 1 JJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2Cc1ccc(C(F)(F)F)cc1 195335038 WOGUJLBOIUDAQB-LADGPHEKSA-N 470.539 4.859 0 1 JJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCCN3CCCC3)no2)cc1C#N 198841353 KPMSXAXAVZVMGN-XMMPIXPASA-N 457.578 4.735 0 1 JJAF COc1cc(OC)cc(N(CCCN2CC[C@H](F)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204146133 DIYIEVQNIORQDL-FQEVSTJZSA-N 490.583 4.620 0 1 JJAF Cc1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C(C)C)c4)cc2)CC3)nn1C 224950849 PLCWQDVCBVWDJZ-UHFFFAOYSA-N 479.592 4.873 0 1 JJAF CC(=O)O[C@@H](CO)COC(=O)[C@H]1[C@@](C)(Cl)C=C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C 238745098 YAYQHWPBCDRJRG-KOUISDIFSA-N 455.035 4.886 0 1 JJAF CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 253640118 VUDMLJPTMCGJLN-QCKZDCLWSA-N 457.926 4.834 0 1 JJAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(C2CCC(c3ccccc3)CC2)CC1 299839978 UIHPZECMHCXFEK-UHFFFAOYSA-N 487.566 4.742 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccccc2Br)cc1 299871008 XMTCAQKSSUEVTO-NFBKMPQASA-N 482.403 4.625 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cccnc2SC)C1 299886510 XHMWTPFNDPMSPG-RUVYJUSOSA-N 473.683 4.631 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(Br)c(F)ccc3[nH]2)cc1 586944839 XXJKPSFGNKNSTD-UHFFFAOYSA-N 480.384 4.714 0 1 JJAF CC(=O)N[C@@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(Br)cc1 586985277 MODMEIACLYDFPX-LBPRGKRZSA-N 477.231 4.794 0 1 JJAF COC(=O)c1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c(F)c1Nc1ccccc1 587008492 LSXFSDCXTGHUSX-UHFFFAOYSA-N 481.285 4.704 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(OC)c(C(=O)OC)cc3[nH]2)c1C 587166008 PGHXEOXFPOHYIE-UHFFFAOYSA-N 479.508 4.694 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@H]2C1 587336946 LEOBOHDAZNHETF-NRVMBDLMSA-N 453.510 4.906 0 1 JJAF COC(=O)c1ccccc1Sc1c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C(F)(F)F)nn1C 587382577 NDTCGNUGOBKXPW-MRXNPFEDSA-N 491.491 4.974 0 1 JJAF COc1cc([C@@]2(Cc3nc4ccccc4[nH]3)CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC 587396442 KVEVPFDHJVYADD-MHZLTWQESA-N 473.529 4.583 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCOCC2)c(Br)c1 587541067 SLXFGGWAFYUGLG-XUZZJYLKSA-N 482.330 4.694 0 1 JJAF COc1ccc2[nH]c(C)c(CC[C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)c2c1 587588302 SJBZAKHVRPYEOK-RBJSKKJNSA-N 471.509 4.904 0 1 JJAF COC(=O)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1 587678506 NWKXXNLNZXKXRW-HUTHGQBESA-N 457.137 4.761 0 1 JJAF COc1cccc(NC(=O)C[C@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587740154 DBFWZBJUPJMDGH-OYLFLEFRSA-N 484.369 4.798 0 1 JJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587744692 SLEKDTLPZVUNTO-LFVRLGFBSA-N 489.341 4.968 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o2)N1 587764026 BMUQEYMQOMTFOD-LHSJRXKWSA-N 494.405 4.862 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)NC2(CC2)Cc2ccc(Br)cc21 961326181 RLHUPPIFIWDTGQ-JOCHJYFZSA-N 462.771 4.547 0 1 JJAF O=C(C[C@]1(C(F)(F)Cl)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1ccccc1 962713476 UUCMDLXFRWKCGX-YJBOKZPZSA-N 465.777 4.743 0 1 JJAF C[C@]1(c2ccc(OC[C@H]3CCCCO3)c(F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969449 FIPHQRVFWDOBQR-ZGJHTFNLSA-N 469.887 4.568 0 1 JJAF COc1ccc2c(c1OC)[C@@H](c1ccc(F)c(N3CCCC3)c1)N(C(=O)c1ccccc1N)CC2 963143786 UXPIECDCTBEHHH-AREMUKBSSA-N 475.564 4.813 0 1 JJAF Cc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1 963165788 BPGMIXHSBAKJLX-RXVVDRJESA-N 455.860 4.683 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1OC[C@]21C[C@@H]1c1ccccc1F 963233617 PCYXFEQAXVUNTA-YXXNYFEMSA-N 466.512 4.783 0 1 JJAF CC(C)CNc1nccc(=NCCCN[C@H]2CCCc3c2[nH]c2ccc(C(F)(F)F)cc32)[nH]1 1857561839 YJLAGJCUAKQXHQ-FQEVSTJZSA-N 460.548 4.936 0 1 JJAF O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1 1857564702 LKCRBUFMFBJKHT-UHFFFAOYSA-N 496.460 4.521 0 1 JJAF COc1ccc(C(/C=C\CN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2nccs2)cc1 1857579597 ZFRJQMBQYLAUIX-HHBCURHYSA-N 478.614 4.848 0 1 JJAF CCCCCNCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 1857756240 ARGYDJSKEBOYTJ-UHFFFAOYSA-N 466.578 4.539 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4206566 NXEYTWCVEAUBLU-PZJWPPBQSA-N 452.357 4.682 0 1 JJAF COc1ccc(-c2noc(-c3ccc(C(C)C)cc3)c2C(=O)NCCCN2CCCC2=O)cc1 4320523 KHONGFOAMQIQOB-UHFFFAOYSA-N 461.562 4.883 0 1 JJAF Cc1cc(O)c2c(c1)[C@@H](c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)c1cccc(O)c1C2=O 5351492 CRFFDOCRZLJJLO-AYWVHJORSA-N 496.515 4.575 0 1 JJAF biogenic CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccco3)cnn2-c2ccc(F)cc2F)CC1 8597228 BGMOMBXDJDUGFC-UHFFFAOYSA-N 486.519 4.788 0 1 JJAF Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(CCCOCc3ccccc3)c2n1 13781714 CEXRURTZESMLHM-UHFFFAOYSA-N 455.345 4.954 0 1 JJAF O[C@H](CNCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22924763 LWPSLBQTDYKNEJ-GDLZYMKVSA-N 493.642 4.645 0 1 JJAF O=C1CCCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927490 HOFCUPDJDPFAJB-HSZRJFAPSA-N 456.577 4.838 0 1 JJAF CC(C)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 24984724 KAINOMYKTSSAJL-VSGBNLITSA-N 480.612 4.672 0 1 JJAF biogenic FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CN[C@H]4C[C@H]4c4ccccc4)n3)nn12 26499691 IVYSDYCKRHRTJP-VXKWHMMOSA-N 490.489 4.916 0 1 JJAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3F)c3ccccc32)CC1 36089368 YPMXEBRQAPTSOE-UHFFFAOYSA-N 481.934 4.740 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cc(Cl)cs3)cc2[nH]1 38217707 ADMJOUDOEHXHLM-SPSFWMDKSA-N 482.949 4.867 0 1 JJAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCCCC1 43076932 CRCPFDJDGRZJOW-NDEPHWFRSA-N 474.557 4.526 0 1 JJAF CCN(Cc1cc(-c2ccc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1 73163934 JELRQODXPDQHAN-UHFFFAOYSA-N 474.557 4.818 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82200347 YCYVTRGFCDXMBU-BJKOFHAPSA-N 493.579 4.548 0 1 JJAF COc1ccc(-n2c(S(=O)(=O)[C@H](C)C(=O)Nc3ccc(C)cc3Cl)nc3ccccc32)cc1 84634100 KYZCYSVSDHTDBJ-MRXNPFEDSA-N 483.977 4.797 0 1 JJAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCCN3CCOCC3)c12 95607044 KRAJWPRRKULWHQ-PBZMZIQDSA-N 467.654 4.625 0 1 JJAF C[C@H]1CN(C(=O)[C@H]2CN(c3ccccn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 100103189 CSQOOKHGXFRBEQ-MHMLHYMTSA-N 491.582 4.582 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2cccc(N)c2)C1 148634728 MGGZDSXKQYPODX-QFIPXVFZSA-N 486.056 4.980 0 1 JJAF O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@@H]1CN1CC[C@@H](O)C1 169295813 TTZSQLGGZAEPDK-CLJLJLNGSA-N 480.612 4.958 0 1 JJAF CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(NC(=O)OC(C)(C)C)c4)ccc1c23 169308096 OSEKJLPRHACLQL-UHFFFAOYSA-N 467.547 4.968 0 1 JJAF COc1cccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)c1 169337423 JCGNRXLLUTUGGU-FMIVXFBMSA-N 477.513 4.613 0 1 JJAF CN(CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2)S(=O)(=O)CC1CC1 199680362 FIWYYRPORFLQIE-ZJSXRUAMSA-N 497.488 4.644 0 1 JJAF CCCN(CCO)C(=O)c1sc(-c2ccc(Cl)cc2)c(C)c1-c1ccc(S(N)(=O)=O)cc1 201744261 LGHXVLYSCJRRIB-UHFFFAOYSA-N 493.050 4.536 0 1 JJAF COc1cc(F)ccc1-c1nc(Nc2cccc(C[S@](=O)(=NC#N)C3CC3)c2)ncc1F 206903345 DUPJERCDKVJCCS-JGCGQSQUSA-N 455.490 4.785 0 1 JJAF CC(=O)O[C@H]1C[C@@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255218233 HQJSCXYJQVACQR-WZFRNPMVSA-N 473.698 4.908 0 1 JJAF COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc12 299860101 ZQMJMDRPVFTRIT-UHFFFAOYSA-N 498.944 4.542 0 1 JJAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299885849 WDDNEAFBZWZQKA-VRXWPRPYSA-N 451.951 4.682 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299886378 XCIGEFHIGQJKHB-BPUDTRNYSA-N 487.358 4.944 0 1 JJAF O=c1c(-c2nc3cc(Br)ccc3[nH]2)cc(Br)cn1Cc1ccccc1 587007489 ZIASRUHSWCXBMC-UHFFFAOYSA-N 459.141 4.965 0 1 JJAF CC1=C(c2ccc3nc([C@H](C)n4nc(C(F)F)c(Cl)c4C(F)F)[nH]c3c2)NNC(=O)C1 587129236 UQRZPQFWAWOVOQ-QMMMGPOBSA-N 456.831 4.653 0 1 JJAF Cc1nc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2cc1Br 587170739 HRTSNAYYOYRVAN-UHFFFAOYSA-N 461.316 4.636 0 1 JJAF COc1cc2c3c(c1)O[C@](c1ccsc1)(c1ccn(S(=O)(=O)c4ccc(C)cc4)c1)[C@@H](C2)C3=O 587447910 GFWHKXPYSSOBDR-NVQXNPDNSA-N 491.590 4.795 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc(I)c2)N1 587737706 GPBMHVMXFRHUTK-VPTHRUTESA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 587761053 NMSDJDGFUSUWGB-NHBFPYQTSA-N 457.343 4.557 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587765066 BQQIFJWYXHBSDS-WREIHNQOSA-N 499.421 4.528 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(O)cc(-c4cccc(OC)c4)c3)[nH]c2c1 587932972 IJBOFZDSURKUOD-UHFFFAOYSA-N 451.548 4.690 0 1 JJAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1 653721979 ZKJDQAIHHSXKCI-RLSLOFABSA-N 469.589 4.637 0 1 JJAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2nc[nH]c12 653843987 OWORPAWPFUKOOV-UHFFFAOYSA-N 462.381 4.561 0 1 JJAF CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2O)nc2ccccc12)c1ccccc1 653863965 NLPMIIQJZSJSFM-FQEVSTJZSA-N 475.570 4.860 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(CCc3cc(F)c(OC)cc31)N2C(=O)OC(C)(C)C 962709736 OIPINIQYPOPTOI-KAYWLYCHSA-N 485.527 4.814 0 1 JJAF Cc1cccc([C@]2(c3ccc(CN4CCSCC4)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1C 962899006 GQIJHYJXQKXHHI-YTMVLYRLSA-N 490.644 4.882 0 1 JJAF FC(F)(F)c1cccc2c1[C@H](/C=C\c1cn(Cc3ccccc3)nn1)NCC21CCOCC1 962953507 IYHMPUJGLMFPKY-DYYZXQNHSA-N 454.496 4.751 0 1 JJAF CCc1nc2cccc([C@@]3(C)c4c(ccc(OC)c4OC)CCN3C(=O)c3ccccc3N)c2o1 963137935 ITCVYOTWXMJSCB-NDEPHWFRSA-N 471.557 4.952 0 1 JJAF COc1cc(/C=C2/C(C)=C(CC(=O)NCCN3CCCC3)c3cc(F)ccc32)cc(OC)c1OC 1772575413 WUHFNWGVECUKCI-XKZIYDEJSA-N 480.580 4.781 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 1772634634 NLVWRTBVNUKIMG-HSZRJFAPSA-N 497.020 4.687 0 1 JJAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)sc21 1772640016 KHAGCYOTZHGFQM-UHFFFAOYSA-N 491.396 4.834 0 1 JJAF Cc1ccc2nc(C[C@H]3CN(Cc4ccccc4OC(F)(F)F)CC[C@@H]3CC(=O)O)[nH]c2c1 2356302676 NTWVQBREUNLXRF-AEFFLSMTSA-N 461.484 4.925 0 1 JJAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(CC(=O)[C@]12C)[C@]1(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]1CC3 2356411974 DHYNMMKCYKLJKR-VPHGURMLSA-N 490.725 4.795 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNS(=O)(=O)c4ccccc4)C=C3C)[nH]c2c1 2356560896 IXSNPAMSQVJVBZ-QNWVGRARSA-N 495.645 4.725 0 1 JJAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](C(=O)O)C(C)C)C3=O)C[C@H]1O 2356720370 YPWGHJKEGSXKOV-GKAFBRTNSA-N 485.621 4.985 0 1 JJAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 95569324 VJDGRPLEXXRXTO-SANMLTNESA-N 497.482 4.795 0 3 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4051612 AUUKZHCKVSFURZ-AQHOXQCLSA-N 450.538 4.651 0 1 JJAF CC[C@H](C)CNC(=N)c1ccc(N2CCN(c3ccc(C(=N)NC[C@H](C)CC)cc3)CC2)cc1 9131083 MGEOMOMUJUMWRO-SZPZYZBQSA-N 462.686 4.935 0 1 JJAF O=C(NCCCc1ccccc1)c1cc2c3c(ccc2[nH]1)OC[C@H](CNCCCc1ccccc1)O3 13726440 XAJNHJMBQCJVMY-DEOSSOPVSA-N 483.612 4.893 0 1 JJAF CC(=O)Nc1ccc([C@@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802604 MKWFGBIRLNBEPK-OAQYLSRUSA-N 499.663 4.702 0 1 JJAF CCCCc1nc(Cl)c(CNC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13823704 UCNMJTIHNOAHDY-UHFFFAOYSA-N 479.972 4.631 0 1 JJAF CCN(CC)c1ccc(NC(=O)[C@]2(NC(=O)OCC(C)C)CCc3cccc(OC)c3C2)cc1 13979174 ASVVYRSSYJMTRE-MHZLTWQESA-N 467.610 4.790 0 1 JJAF O=C1c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C2N1C1CC1 28525037 XNSZVGJFUJDTMW-RUZDIDTESA-N 487.607 4.928 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1F)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1 29127598 IPALSRHCJWQJKQ-DEOSSOPVSA-N 456.521 4.931 0 1 JJAF CN(CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)CCc1ccc(C(=O)O)cc1 40409765 FJWIPWDDCSSDMJ-UHFFFAOYSA-N 475.589 4.612 0 1 JJAF O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4C(F)(F)F)cn3)CC2)c2ccccc21 40975966 NAQDRMCFXQUHPS-UHFFFAOYSA-N 468.435 4.856 0 1 JJAF COc1ccc(-c2nc(-c3cccnc3)oc2Sc2ncc(C)c(C)n2)c(OC)c1OC 45287773 MMEOXUGRIVIGOI-UHFFFAOYSA-N 450.520 4.987 0 1 JJAF COc1cc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc(OC)c1OC 66075833 QJESIHDHPDUWIC-UHFFFAOYSA-N 498.587 4.551 0 1 JJAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66123842 BBPUCEWIGIUQLX-OUWXYEHJSA-N 477.830 4.647 0 1 JJAF COc1cccc(CCNc2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)c1 82119799 NLYKNBLAXZLLKC-UHFFFAOYSA-N 450.564 4.984 0 1 JJAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)NCc2ccccc2Cl)cc(OC)c1OC 82144236 QECHKXQMCHHCFV-UHFFFAOYSA-N 499.011 4.845 0 1 JJAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178865 XABWWVQLLFWHSM-UHFFFAOYSA-N 495.509 4.532 0 1 JJAF Oc1cccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2CCN2CCCCC2)c1 82181100 MJJDRDGQSSSHTN-UHFFFAOYSA-N 462.985 4.950 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598587 KYMZXODRNLOUEW-IYBDPMFKSA-N 475.611 4.550 0 1 JJAF COC(=O)[C@]1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C=C1COC(C)=O 103283090 IMFNPYHZBMFOTB-DEOSSOPVSA-N 476.356 4.629 0 1 JJAF CCc1nn(Cc2ccc(C(=O)Nc3ccc(Br)c(F)c3)cc2)c(CC)c1CC(=O)O 168938080 ODYWYUJEDBSBEU-UHFFFAOYSA-N 488.357 4.837 0 1 JJAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695454 BGFJDCRXWCCDIW-ZEQRLZLVSA-N 477.582 4.939 0 1 JJAF C[C@H](NC(=O)CC(F)(F)F)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709747 QKCNOZPBGKEFRQ-BBRMVZONSA-N 461.406 4.888 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4cccc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254093813 SFXSYZVVJJLJLE-ZVHCFVJJSA-N 483.608 4.695 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)C[C@@H]2CCCC[C@@H]21 586961105 PKIRVBUNROUVSJ-RCBQFDQVSA-N 451.379 4.959 0 1 JJAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587094909 WBZHYEAOBURCMM-SNVBAGLBSA-N 494.417 4.512 0 1 JJAF CN(C)C(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165704 JVTBLCXFPSHSNT-UHFFFAOYSA-N 454.509 4.741 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Cl)cc4[nH]2)cn3C2CC2)CC1 587173645 ZIRVLOJDECBYAD-UHFFFAOYSA-N 465.960 4.814 0 1 JJAF Cc1cc(Br)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2C 587325833 ZNWJWAQSCCVZHJ-HYBUGGRVSA-N 482.305 4.833 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCC(C)CC3)nc3ccc(C)cn3c1=O)CC2=O 587484382 OIBCGVICJONFOB-QFIPXVFZSA-N 461.562 4.604 0 1 JJAF C[C@@]1(CC(=O)Nc2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544966 LPMKSNMEGBZPSS-OFNKIYASSA-N 468.303 4.904 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1OCC(=O)N(C)C 587547508 TYGBUXMCAVYILQ-RDGATRHJSA-N 497.931 4.614 0 1 JJAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCCN1CCCCC1 587590926 DMEIHMUXZMLFBR-CUBQBAPOSA-N 475.541 4.968 0 1 JJAF CCOc1ccc(-c2nn(-c3ccc(C(F)(F)F)nn3)c(=O)c3ccccc23)cc1OCC 587668257 HBCPBCVFVYQOMJ-UHFFFAOYSA-N 456.424 4.659 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2OCCCO)N1 587681346 SGTWDUZPRPNXNR-WYRIXSBYSA-N 473.180 4.736 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587802196 KUETUQAQCQSZAT-NPMABZOXSA-N 451.343 4.703 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(C)cc1-n1nc2ccccc2n1 587873100 VFXUYUFGIWRICS-UHFFFAOYSA-N 471.492 4.849 0 1 JJAF Cc1ccc(C)c(Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1 587959863 XCNIKIRSXFVWGI-UHFFFAOYSA-N 481.644 4.813 0 1 JJAF O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1cccc(Cl)c1 653759954 NWDSCRXIERMZJY-UHFFFAOYSA-N 457.965 4.711 0 1 JJAF COc1ccc(-c2nc3ccccn3c2[C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962628762 HOQYQNNZDMWWIJ-DENIHFKCSA-N 483.446 4.597 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@H](c1cc(Br)ncc1F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628969 HYVKCSKERHXRPH-HKUYNNGSSA-N 493.329 4.522 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)c2ccsc2CCN1Cc1cccnc1 962997886 MQRUUWHKNWYUCP-XMMPIXPASA-N 499.430 4.730 0 1 JJAF COc1ccccc1-c1ncc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)s1 963132382 ATNCYQYJHVSITM-WMLDXEAASA-N 473.576 4.611 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(C)cc2C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963184296 OQVCNGNCAYMVAR-DENIHFKCSA-N 469.887 4.690 0 1 JJAF CCOC(=O)[C@]1(c2ccc(F)cc2F)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863395 VLNJMZNFRKZSSY-WXTAPIANSA-N 489.515 4.716 0 1 JJAF CC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC[C@H](O)C[C@H](O)[C@H](CC(C)C)[C@@H](O)c1cc(O)cc(O)c1 2356652035 MJNVZYOTLNCHGR-DSXKCJBVSA-N 466.659 4.963 0 1 JJAF C[C@]1(CC=Cc2ccccc2)Oc2cc3oc([C@@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@@H]1O 2356671353 WVGYQXMBSRSMKY-MVQDXTSDSA-N 484.548 4.933 0 1 JJAF CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 776041 PJILNWUXCVZLBW-LJQANCHMSA-N 463.500 4.851 0 1 JJAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCc3ccccc3F)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135614 YUJRZPDKPTXOHN-SMSORMJASA-N 497.570 4.590 0 1 JJAF biogenic CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCC(C)(C)CO 4216566 XPYSHWXHQROXCY-RBUKOAKNSA-N 457.384 4.737 0 1 JJAF Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 13761642 AOZZDVARVHBKHM-DEOSSOPVSA-N 494.613 4.929 0 1 JJAF O=C(N[C@@H](Cc1cc2cnccc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 14955336 FYNQDMDQWGHUKH-NRFANRHFSA-N 456.527 4.893 0 1 JJAF O=c1cnc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]1 14957908 YARSMPWWCPECQM-UHFFFAOYSA-N 477.568 4.584 0 1 JJAF O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(SC(F)(F)F)cc1 26293871 VMSJPXJCUPASLN-FQEVSTJZSA-N 455.461 4.844 0 1 JJAF CC[C@H](NC(=O)c1cc(OCCOC)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 26675316 MHQOGALEUZOAPQ-DEOSSOPVSA-N 482.602 4.702 0 1 JJAF CCOC(=O)/C=C1\C[C@@](C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29466107 OFSHFAWNMHDFOA-XHBHTSLYSA-N 473.577 4.765 0 1 JJAF O=C1C[C@]2(CC[C@@](O)(c3cccs3)[C@@H](C(=O)c3cccs3)C2)C(=O)c2ccccc2N1 31870997 CQMGSRFJXIRQCZ-VILGCMSXSA-N 451.569 4.892 0 1 JJAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 34801040 ZLUKFUCCMBNVOG-IBGZPJMESA-N 453.533 4.726 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 45302621 UPQMAQACGREOSR-HXUWFJFHSA-N 453.590 4.719 0 1 JJAF COC(=O)[C@@H](CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1 72318218 SVWGQADPJAOQRT-DEOSSOPVSA-N 485.563 4.605 0 1 JJAF COc1ccc(OC)c(Cn2ccc3c(Nc4cccc(Br)c4)nc(N)nc32)c1 73313776 BYWNITPNKUNFDE-UHFFFAOYSA-N 454.328 4.585 0 1 JJAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccc(Cl)cc2)n1 82086019 MOLCTTWDSPTGOO-OAQYLSRUSA-N 484.021 4.791 0 1 JJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Br)c2)cs1 82194439 AKGAPXLWBOPWJN-QSFXBCCZSA-N 480.472 4.845 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 82197103 NXDDEJMVCUFUPH-JTKXSLELSA-N 462.634 4.709 0 1 JJAF COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)C2)cc1OC 95572652 YLXSIFVLVMRPPV-DEOSSOPVSA-N 493.585 4.511 0 1 JJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873312 GKMPEHHHXVNGIY-GMQQYTKMSA-N 462.540 4.697 0 1 JJAF CC(C)Oc1ncccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12 146465648 UXZLBAOPLLGLGV-UHFFFAOYSA-N 481.666 4.869 0 1 JJAF COc1cc(S(=O)(=O)C(C)C)ccc1-c1cc(-c2cnnc3c2ncn3C2CC2)ccc1F 149993271 AAHOKZZOQDIZPP-UHFFFAOYSA-N 466.538 4.825 0 1 JJAF COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N3)CC2 169364038 IMPNGYFQBHHRML-QTPGKHNVSA-N 490.482 4.913 0 1 JJAF O=C(Nc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)c1cc(O)n(-c2ccccc2)c1O 169691150 FJMSGZWQCJYGRK-UHFFFAOYSA-N 461.449 4.995 0 1 JJAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695160 DWHHZCDTLINJPJ-YADHBBJMSA-N 492.597 4.724 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OCC(C)C)cc2)no1 169696232 LDPUCBSBIPMURW-DHIUTWEWSA-N 475.545 4.578 0 1 JJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@H]1c1ccc(C)cc1 198497371 YEGPIPRVWIPYPG-SDHOMARFSA-N 450.558 4.849 0 1 JJAF CCc1c(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cnn1C 204172087 ZATQHWAWTFBUEN-UHFFFAOYSA-N 474.609 4.746 0 1 JJAF C#CCOc1cc(-c2ccc(OCc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3)cc2)cc(F)c1F 224627058 ATCSGXDXWSVUEL-DEOSSOPVSA-N 491.490 4.912 0 1 JJAF CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1 253868579 CMYNODDHYRKQSA-RHKKDMCXSA-N 475.651 4.652 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2Cl)CN(C)[C@]12C(=O)Nc1ccccc12 253920718 OCCFQVNBMSSLPG-JTOILGAVSA-N 488.971 4.659 0 1 JJAF CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3cccc(Cl)c3)cc2)CC1 299820612 HFLHLOXUUALLOY-UHFFFAOYSA-N 462.981 4.987 0 1 JJAF O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(Cl)c1Cl 299824970 FFGKQSKYPTZWNF-GOSISDBHSA-N 450.366 4.792 0 1 JJAF CNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1 299847872 VTGAROJAXFMCLD-IYPHXZOMSA-N 474.642 4.581 0 1 JJAF COc1ccc2c(c1)CN(c1ccc3[nH]cc(C(C)=O)c(=N[C@H]4CC[C@H](CN(C)C)CC4)c3c1)C2=O 473199273 YWLKXRJYEHGWMW-XUTJKUGGSA-N 486.616 4.561 0 1 JJAF CCCCCOc1cc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2cc1Br 586937926 HOLWHRUEBOQKAW-UHFFFAOYSA-N 469.405 4.576 0 1 JJAF O=c1c(-c2nc3c(O)nccc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587112682 XNYKSJKSDQWQJS-UHFFFAOYSA-N 454.330 4.578 0 1 JJAF CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344773 NNDHBIMFDGKJIA-XRWSKCOISA-N 469.509 4.823 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C1CCN(C(=O)OCc2ccccc2)CC1 587582508 LSECPVXANOFUNX-BVAGGSTKSA-N 459.498 4.771 0 1 JJAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)no2)cc1 587656442 KQPQTMTYMXQAAU-UHFFFAOYSA-N 459.408 4.694 0 1 JJAF Cc1ccc([C@]2(c3ccc(CC(=O)O)n3C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587754800 MUVHASKVRHPXPT-OWJWWREXSA-N 471.370 4.688 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587775620 SKGWSJLRBPVFOL-ZSEKCTLFSA-N 497.368 4.939 0 1 JJAF CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C2CC2)CC1 653856995 GCWHNLMIBHEEER-UHFFFAOYSA-N 470.617 4.781 0 1 JJAF COc1cc2c(cc1OC)[C@@](COC(=O)c1ccc(O)cc1)(c1ccc(C)cc1)N(C)[C@@H](C)C2 962637226 WAHBRYMDXHXBCG-HMILPKGGSA-N 461.558 4.695 0 1 JJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1n[nH]c3ccc(C)cc13)N2C(=O)OC(C)(C)C 962704831 HQFSEKYRNMIYDT-ATIYNZHBSA-N 465.525 4.751 0 1 JJAF CCOC(OCC)[C@@]1(c2ccccc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963139752 MRWMOFCPKBGFEP-GDLZYMKVSA-N 490.600 4.627 0 1 JJAF C[C@@]1(c2cc(N3CCCCC3)ccc2N)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186551 VGIHUSPAWQLHRK-RBBKRZOGSA-N 467.919 4.794 0 1 JJAF CCNC(=O)COc1ccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1OCC 963817155 KNASMBUOHVCRKP-GDLZYMKVSA-N 499.611 4.896 0 1 JJAF COC(=O)CCCC(=O)c1ccc(C(=O)CCC=C(Br)C=CBr)o1 2356535727 IMRAOKDFTXXREU-UHFFFAOYSA-N 462.134 4.956 0 1 JJAF CCN(CCNC(=O)[C@@H]1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1 4035104 YOYUUSBSHSOWDK-HSZRJFAPSA-N 476.621 4.513 0 3 JJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccoc2)ccc1OC 771772 GSWKCPNYRGMQSL-AZGAKELHSA-N 478.545 4.536 0 1 JJAF COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl 3987184 FINDBNMUHODKEU-UHFFFAOYSA-N 456.970 4.652 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OCC)cc2)cc1 4052426 LGLNAHPWKJUZRD-AHKZPQOWSA-N 458.558 4.935 0 1 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4079827 BCXBCAMLHYKHNA-BDYUSTAISA-N 457.574 4.820 0 1 JJAF Cc1nc(O)c2c(cc(CNCCO)c3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C 13494050 DDEBKWXTBRITCM-UHFFFAOYSA-N 460.365 4.576 0 1 JJAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(OC)c2C1 13759325 UDXURTDZTFTAEE-FQEVSTJZSA-N 458.618 4.893 0 1 JJAF COC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798984 UDUGFTQZXRYOFX-JOCHJYFZSA-N 458.518 4.535 0 1 JJAF C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1 13913149 DTYAFBJXWWLRMA-HJPURHCSSA-N 475.511 4.965 0 1 JJAF C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCCc3ccccc3)C(=O)N21 15959566 OLEDVXQQZUTWEU-IQGLISFBSA-N 478.552 4.595 0 1 JJAF biogenic C[C@@H](/C=C1/C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 38969917 XJCMCNILUZGERI-YQDKCZNOSA-N 459.028 4.572 0 1 JJAF COc1cc(C(C)C)c(Oc2cnc(NCC(F)(F)F)nc2N)cc1I 40972515 WEHMBPFRZVWPRY-UHFFFAOYSA-N 482.244 4.562 0 1 JJAF c1cc(C2=N[C@H]3CCCC[C@@H]3N2)ccc1OCCCOc1ccc(C2=N[C@@H]3CCCC[C@@H]3N2)cc1 45228134 ZOHHQEWXIQMIAL-YIPNQBBMSA-N 472.633 4.857 0 1 JJAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1 49068799 BVHGPAUHGYTFMJ-UHFFFAOYSA-N 497.481 4.536 0 1 JJAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cccc(Cl)c4Cl)CC3)c(F)c21 66251711 MOPALERMQDEFBN-UHFFFAOYSA-N 482.314 4.631 0 1 JJAF Cc1nc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cs1 72101930 HBGBRPOKVKQCON-NRFANRHFSA-N 460.525 4.849 0 1 JJAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N(Cc2ccccc2)C(C)C)cc(OC)c1OC 82144813 JVJKQVOOHCRADN-UHFFFAOYSA-N 490.604 4.820 0 1 JJAF CC(C)[C@@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206572 KYDUJXQQXPCWTE-IBGZPJMESA-N 465.425 4.807 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680426 HSUTUXIRAOUEMZ-BVFVYWQFSA-N 499.627 4.571 0 1 JJAF Cc1ccc(NC(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)cc1C 96272771 YBRHDGPYUFJORR-FQEVSTJZSA-N 466.563 4.910 0 1 JJAF CCCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692394 MULRRAQIDXPIJO-SDNWHVSQSA-N 459.506 4.584 0 1 JJAF O=CN(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 113882982 KEXCCGASEISFMP-HSZRJFAPSA-N 467.953 4.668 0 1 JJAF O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1 114600138 SNDXGGDDBIUIIR-UHFFFAOYSA-N 473.595 4.730 0 1 JJAF N#Cc1nc(C(=O)NCC2(CC(=O)O)CCCCC2)c(O)c2ccc(Oc3ccccc3)cc12 146742075 IOROJGTUVPLIBU-UHFFFAOYSA-N 459.502 4.759 0 1 JJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(Br)cc3Cl)cc2)c(C)c1CC(=O)O 169703996 DBLZZELSNNVLQH-UHFFFAOYSA-N 476.758 4.844 0 1 JJAF CSc1c(Cl)nc(-c2ccc(NC(=S)Nc3cccnc3)cc2)nc1N1CCOCC1 221191567 BGQVEDSWLUCIMB-UHFFFAOYSA-N 473.027 4.559 0 1 JJAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](CC(=O)O)c1ccc(Cl)s1 225104914 QVDKRFQCOBHRLE-GOSISDBHSA-N 493.025 4.666 0 1 JJAF C[C@@H]1C[C@H]2O[C@@H]2[C@H](Sc2ccccc2)C=CCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 253651293 PQGKRSQRVDSDRQ-SZNHJCNSSA-N 474.962 4.686 0 1 JJAF COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(COc4cccnc4)cc3Cl)c2c1 473086413 HVSVERGUSJAVSI-UHFFFAOYSA-N 473.920 4.830 0 1 JJAF NC(=O)c1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1 473090682 OXFAUKJCJTYKTA-UHFFFAOYSA-N 461.993 4.674 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)cc(Br)c4[nH]3)cccc12 586941111 GESDXGXDLOSPJE-UHFFFAOYSA-N 493.814 4.677 0 1 JJAF O=C1c2ccccc2-c2cc([C@H]3CN(C(=O)OCc4ccccc4)CCO3)nc3ccc(O)c1c23 586987812 GXVOIHRLPVAXNP-XMMPIXPASA-N 466.493 4.862 0 1 JJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1 587017120 RYFJBGVWCJKHGP-GOSISDBHSA-N 460.968 4.992 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cccc(C(N)=O)c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587055628 LWFSALGEFJDWGC-GOSISDBHSA-N 471.344 4.534 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc(Br)c(O)c2[nH]1 587108400 PYMDHWZUWVTMBD-ZDUSSCGKSA-N 490.301 4.576 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)c(F)c(F)c5[nH]4)nc3n2)cn1 587128075 GFCWZUXDUNQLHC-UHFFFAOYSA-N 478.841 4.538 0 1 JJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587201735 BUGZKDCHKXRCJE-ZDUSSCGKSA-N 486.244 4.786 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Br)cnc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240466 UDBXCLNZGVHJBG-SAUNLDPVSA-N 485.810 4.929 0 1 JJAF Cc1cc2c(cc1Br)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587324559 RJVYWZMQQZCVLI-NZQKXSOJSA-N 468.278 4.809 0 1 JJAF C[C@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345712 KAXNMXREVSLEKO-JYFHCDHNSA-N 474.444 4.670 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H]1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589310 UMWQCUXUNLGTNW-LNIHCYRDSA-N 451.519 4.902 0 1 JJAF CCOC(COc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)OCC 587593361 ITILPBQVCXRAON-OZXSUGGESA-N 450.487 4.873 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(-c3cc(O)ncn3)c(=O)c3ccccc23)c(O)c1 587661875 XTOKZSOCEHQUJS-UHFFFAOYSA-N 459.550 4.661 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(cc2Br)OCCO3)N1 587675759 ASRZYPNGJCBVCT-GIGQVBGESA-N 471.164 4.920 0 1 JJAF Cc1cccn2c(Br)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)nc12 587685176 SIQDUSIQZFNMGA-BONVTDFDSA-N 453.153 4.930 0 1 JJAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(Cl)cc21 587728707 FZUYBPQRCJKYLW-UZJPJQLHSA-N 483.740 4.967 0 1 JJAF COC(=O)c1cc(-c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)cnc1N 587747068 OZRRJOGWBGGNIT-GTJPDFRWSA-N 470.342 4.643 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCN2C(=O)c3ccccc3C2=O)N1 587757589 ABULYRCPDBQHHD-PSLXWICFSA-N 459.359 4.804 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(O)cc1OC[C@H]2c1ccc(O)cc1 587835554 PMKRLXOXTOKZDC-VVTWNTARSA-N 470.338 4.953 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)CC1 587838649 CYYLJFBLIBBNEA-HJPURHCSSA-N 495.458 4.807 0 1 JJAF COc1cccc2c3c(cnc12)CCNC31CC2(CCN(C(=O)OCc3ccccc3)CC2)C1 963062124 WJHKFFAZRASZAM-UHFFFAOYSA-N 457.574 4.797 0 1 JJAF CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963134227 DGLCFWKYAGFZFR-KSZLIROESA-N 489.594 4.697 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(c1cccc3c1NCCC3)N(C(=O)c1ccccc1N)CC2 963151837 INGDJKQWFWQYFY-NDEPHWFRSA-N 457.574 4.606 0 1 JJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963170145 ICIRCKXJYKHCJR-SUFBMKPHSA-N 469.834 4.542 0 1 JJAF CCSC1=N[C@@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1[C@]21c2nn(C)cc2CCN1C 963956601 YYAFLMWFTPZIAO-WNCULLNHSA-N 455.631 4.638 0 1 JJAF COc1cccc(OC)c1/C=C1\SC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O 1857564245 AVJVQEAGFUCWLX-UCQKPKSFSA-N 499.552 4.787 0 1 JJAF Cc1nc2c(O)c(Br)cc(Br)c2cc1C(=O)NCc1ccccc1 1857654128 PDVDJVLIUCKDJK-UHFFFAOYSA-N 450.130 4.704 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 1857747987 PSOWSYKLORQYEO-UHFFFAOYSA-N 466.545 4.558 0 1 JJAF CCC=CCC=CCC=CCCCC(=O)N(CCCCCNC(=N)N)CCCNC(=O)C=C(C)C 2356525388 YVDHWQRSPGILAP-UHFFFAOYSA-N 487.733 4.970 0 1 JJAF C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@]12CC[C@]1(C)C2=C[C@H](O)[C@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]12C 2356619697 QOEBTWRYOBEBPF-AAESMSCTSA-N 488.709 4.811 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)CC(C)(C)O2 760613 LOTDEFLZMMOEPI-VWNXMTODSA-N 464.606 4.631 0 1 JJAF Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1 922101 PLBSRBWBXBTGAA-UHFFFAOYSA-N 463.651 4.702 0 1 JJAF CC(C)N(C)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1 2499590 NUBVGFVMEDSXED-UHFFFAOYSA-N 492.407 4.719 0 1 JJAF O=C(N1CCOCC1)N(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682634 RYZQCXZUKJQLBT-UHFFFAOYSA-N 476.417 4.500 0 1 JJAF CC(C)C[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 27558885 RBEYXXYVZSWZGN-VSPOGIRPSA-N 452.639 4.861 0 1 JJAF COc1cc2c(Nc3cccc4c(Cl)c[nH]c34)ncnc2cc1OCCCN1CCOCC1 28003228 YJBXXVZEYNUBTM-UHFFFAOYSA-N 467.957 4.618 0 1 JJAF CCOc1ccc2c(c1)CC[C@H](N(CC)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 28766551 INGUVLLWJBVNKB-QHCPKHFHSA-N 455.595 4.919 0 1 JJAF CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1Oc1ccccc1)C(=O)O 28771972 XAGHPUFUJJVDMN-QFIPXVFZSA-N 454.567 4.967 0 1 JJAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@]1(CO1)[C@H]2/C=C/C1=C/C(=C/C=C/c2ccccc2)OC1=O 40563812 HHKMCAJXRQBLRD-YLNSPZMLSA-N 462.586 4.578 0 1 JJAF c1cncc(-c2cccc(CNc3nccc(Nc4ccc(OCCN5CCOCC5)cc4)n3)c2)c1 45302859 QOEHBLIDFNMJDV-UHFFFAOYSA-N 482.588 4.605 0 1 JJAF Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]2C1 49793834 HZRBQOVFGXEZMI-IARZGTGTSA-N 481.640 4.869 0 1 JJAF COc1ccc([C@@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F 58512380 OPTJHAAZKYNBRY-ZHRRBRCNSA-N 493.555 4.562 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82070569 HWROGNDZWGXBEO-AWEZNQCLSA-N 493.507 4.542 0 1 JJAF CCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82224199 LDLJGAFUVXAAHL-SFHVURJKSA-N 480.531 4.695 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 88260898 FIPOKRAFDHENLG-REWPJTCUSA-N 469.478 4.855 0 1 JJAF CN1CCN(c2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)CC1 98081853 OBTKITSWYLIDGF-UHFFFAOYSA-N 479.609 4.928 0 1 JJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(=O)NCc1ccncc1)(C3)C2 100072358 ACTSGYPIYRZKBB-NZFJOCSGSA-N 482.024 4.520 0 1 JJAF CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1cnc(SC)n1Nc1ccccc1 103216231 IMJVYBJTSMRHIG-UHFFFAOYSA-N 484.622 4.621 0 1 JJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)cc[nH]c2cc1F 103229615 WPOTYULMRHXYES-UHFFFAOYSA-N 487.418 4.609 0 1 JJAF CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccc(Cl)cn3)c2)c(Cl)c1 103246642 NTEOZZVZOPQNMC-UHFFFAOYSA-N 498.775 4.950 0 1 JJAF O=C(Nc1nc2ccc(Cl)cc2s1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1 141068176 RBRYUNHGJWEGLT-OAHLLOKOSA-N 485.368 4.517 0 1 JJAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccccc1Cl 169304176 MAOWQPFNYFZDOI-UHFFFAOYSA-N 470.963 4.912 0 1 JJAF CCC[C@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1 199141063 QCKLCYQHRUEFHE-VDVKDMFPSA-N 469.695 4.772 0 1 JJAF O=C(/C=C/Cn1ccnc1)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 221277460 GMGHMRMXKSVYKO-HNQUOIGGSA-N 478.915 4.734 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H](COc2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C1 224778486 AXERPZLCOIJMEW-INIZCTEOSA-N 465.529 4.563 0 1 JJAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(SC(F)(F)F)cc2[nH]1 586945345 DNBPHAAKXHJYIU-UHFFFAOYSA-N 459.496 4.975 0 1 JJAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586945854 MLJNXTKIZPNAIQ-LBPRGKRZSA-N 489.903 4.548 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)c1Br 586979601 RHQHNKAIHRMRSA-UHFFFAOYSA-N 474.290 4.784 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(CN4CCOCC4)cc3[nH]1)N2 587032183 RSPUMWSAMXYKAE-IYSPOMMRSA-N 469.636 4.522 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(Cl)ccnc2[nH]1)OCc1ccccc1 587202381 DICLFIPXPVXEIL-LJQANCHMSA-N 464.909 4.712 0 1 JJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1 587224220 HLMCRGCBMUHGLG-UHFFFAOYSA-N 485.260 4.843 0 1 JJAF COC(=O)[C@]1(c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587320579 FURXTHLXFGHLOC-NZQKXSOJSA-N 471.278 4.721 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(Br)ccc(F)c32)[C@H]1c1ccc(F)cc1 587333806 LMSYBIAQPBZOCX-JTSKRJEESA-N 472.241 4.639 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1cnn(-c3cccc(C(=O)O)c3)c1)(c1ccccc1O)CC2=O 587479127 YXLSVMLJCHMCHM-NDEPHWFRSA-N 484.508 4.843 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587503764 YYCNOXNKHZFXIO-HXUWFJFHSA-N 499.011 4.772 0 1 JJAF COC(=O)c1ccccc1[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594956 QELAEFGEJXTJGO-YWEHKCAJSA-N 468.461 4.790 0 1 JJAF O=C(C1CCN(Cc2cccc(F)c2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658641 QNTHBVOHLYRLFM-UHFFFAOYSA-N 459.496 4.894 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587666150 AWCZSCZOZUJAHX-GOSISDBHSA-N 487.556 4.732 0 1 JJAF Cc1cccn2c(Br)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)nc12 587685173 SIQDUSIQZFNMGA-BMIGLBTASA-N 453.153 4.930 0 1 JJAF Cc1c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccc(Cl)cc1 587702767 WJGAOHYBYYABAI-QKVFXAPYSA-N 463.782 4.988 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587703519 QPYFSIOCTLBCJE-XUSGNXJCSA-N 468.750 4.807 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCOCC2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587749347 OIDJXLKVZISCIY-SOHPYSCWSA-N 471.411 4.658 0 1 JJAF CCN(CC)C(=O)[C@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587758557 QTAXTGVIERUWDA-MYYSRTQBSA-N 472.402 4.726 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587771324 FXNCRJGDIOFLSL-POUQZMQPSA-N 453.396 4.985 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(CC(=O)O)ccc1COc1ccccc12 587833738 HSSOJIATGIAIJS-SXBQZSJRSA-N 482.349 4.934 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)c3nsnc23)N1 587857695 MQXRCEHDUSYNNG-JKYUHCHBSA-N 457.166 4.979 0 1 JJAF COc1ccc2c(c1)[C@@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)N(C(C)C)CC2 962096564 YOQFGCAPIURPJV-RUZDIDTESA-N 462.571 4.579 0 1 JJAF COc1cc([C@H]2c3ccsc3CCN2Cc2cccn2C)ccc1OC(=O)c1ccncc1 962394404 ARUCPYOOYTURDL-VWLOTQADSA-N 459.571 4.857 0 1 JJAF CCOP(=O)(C[C@@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21)OCC 962707635 IUGJAMZWXKUHAV-FPOVZHCZSA-N 455.413 4.842 0 1 JJAF CCOC(=O)C(=O)Nc1ccccc1[C@]1(c2ccccc2)c2c(F)cccc2C[C@@H]2CCCN21 963112512 TVBVAECEWQCXFQ-RBTNQOKQSA-N 458.533 4.640 0 1 JJAF COc1ccccc1CC[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963474615 WZUCMAMNSYVBDV-BKMJKUGQSA-N 451.950 4.838 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NCCc1ccncc1)CC3 1772572022 JCBCQRVZSPIESH-QHCPKHFHSA-N 466.610 4.744 0 1 JJAF Oc1nc(C2CCN(C3CCCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772644793 UVAGSVUFCZYCQF-GOSISDBHSA-N 478.666 4.745 0 1 JJAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772647146 ZINNJNWQBUSWGG-UHOSZYNNSA-N 454.876 4.580 0 1 JJAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2cccc(Cl)c2)C[C@H]1O 2356289076 PEHVRPMKIGYNPV-MYDTUXCISA-N 491.941 4.506 0 1 JJAF C[C@@H]1[C@]2(O)CC[C@H]3[C@@]1(CC[C@@H]1[C@@]3(C)CC[C@]3(C)[C@@H]4C[C@@H](C)C(=O)[C@@H](O)[C@@]4(C)CC[C@]13C)C(=O)O2 2356422662 QEIFWJNSWAONFY-CISCWLKXSA-N 472.666 4.873 0 1 JJAF CC(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356441392 PHWJUBKSCJRPDC-UVAVGKBOSA-N 464.687 4.721 0 1 JJAF COC1=CC(=O)O[C@]2(CCc3ccccc3)[C@@H]1[C@@H](c1ccccc1)[C@@H]2c1cc(OC)cc(=O)o1 2356487925 RRUNZIZHFVYLTB-WXIAYYLYSA-N 458.510 4.604 0 1 JJAF CO[C@]12CCc3ccc(C)c(C)c3C1=CC[C@@H]1[C@]3(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]3CC[C@]12C 2356677698 VTDWUHQUEUBDSA-IKQZLZBTSA-N 468.634 4.677 0 1 JJAF Cc1ccc(Cl)cc1-n1c(SCC(=O)NCCC2=CCCCC2)nc2nnc(C)c-2c1N 101940303 DEZWWTPMJSVWRA-UHFFFAOYSA-N 471.030 4.718 0 3 JJAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2487637 GSFYSLRGUQSHRO-GBXCKJPGSA-N 498.595 4.516 0 1 JJAF CN(C(=O)/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 13650009 WRFJTZDWKVGLGG-LICLKQGHSA-N 478.618 4.550 0 1 JJAF Cc1ccccc1NC(=O)N[C@@H]1C[C@H](c2ccccc2)c2ccccc2N(CC(=O)NC(C)(C)C)C1=O 13739681 ZMTRGKKPVWRAII-ILBGXUMGSA-N 498.627 4.969 0 1 JJAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2[S@@](=O)C[C@@H]2CCCC[C@H]21 13820111 BGTNIJGURDOMQB-FTMSZYNCSA-N 497.680 4.513 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/n1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1 13833953 WQXDCZIGRVCRLY-AQRBRUGDSA-N 482.405 4.571 0 1 JJAF COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1 13859509 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0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82191917 NQAKBINUAQZXHB-WUFINQPMSA-N 470.613 4.999 0 1 JJAF FC(F)(F)c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1 84605427 BEJUVCBQQYRZCJ-UHFFFAOYSA-N 473.524 4.998 0 1 JJAF CC(C)[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272196 IQBFFLOPWQMILZ-BWKNWUBXSA-N 477.432 4.894 0 1 JJAF CN1CCN(C23CCN(CCCN4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 96921621 XDNMXFOPOWWVEK-HWOSFROGSA-N 486.748 4.894 0 1 JJAF COc1ccccc1C(=O)Oc1coc(CSc2nnc(-c3ccccc3)s2)cc1=O 103240513 MRIFGFUYASIMFJ-UHFFFAOYSA-N 452.513 4.678 0 1 JJAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@H]2[C@@H]1[C@H](OC(C)=O)O[C@@H]2OC(C)=O 140143574 IBLOMGVQDRSARZ-VJURWDNJSA-N 464.599 4.612 0 1 JJAF CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21 144764797 QRRQHRRATQZQGH-UHFFFAOYSA-N 466.488 4.680 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CCc3ccc(-c4ccc(CS(C)(=O)=O)cc4)cc3O2)CC1 146771002 IKFVAEXGZOOEKS-UHFFFAOYSA-N 471.619 4.993 0 1 JJAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2Cl)C[C@@H](C(F)(F)F)OC(N)=N1 218678495 VODWVVCPSRNTMY-GUYCJALGSA-N 465.234 4.661 0 1 JJAF CCN(CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)C(C)C 219365246 SFTIXUFSFGSGJT-UHFFFAOYSA-N 474.609 4.916 0 1 JJAF CC1=CCCC=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O 253668113 MVIPGYRWGVEDHK-JNPMZDDBSA-N 475.651 4.796 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1ncc(-c3ccccc3)c(-c3ccccc3)c1=O)C2 299856136 IAGFPTIINWCRHK-FQEVSTJZSA-N 466.537 4.846 0 1 JJAF CCOC(=O)c1cc(Br)c2nc(-c3cc(-c4ccc(F)c(F)c4)nn3C)[nH]c2c1 587147870 UHJOPQJJUJFSGP-UHFFFAOYSA-N 461.266 4.848 0 1 JJAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587225757 SSNAHXNKZLBWCU-MRXNPFEDSA-N 480.362 4.988 0 1 JJAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(CO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342567 FQHWZVYMUMVRRJ-CUNXSJBXSA-N 483.536 4.819 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 587351580 IXUYUNPTRHCXHU-WOEHHYBBSA-N 498.462 4.900 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1CCCN(C(=O)OCc2ccccc2)C1 587580984 FOYLXOLGFYCLNQ-FPDDQMOCSA-N 459.498 4.771 0 1 JJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608986 NQGHVCXIJUUPTE-NEKDWFFYSA-N 466.445 4.562 0 1 JJAF Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657907 DJLMFCGOCWMEHW-UHFFFAOYSA-N 464.806 4.720 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)OCc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587666042 YOJCRFBANYAGCH-UHFFFAOYSA-N 473.529 4.809 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c3cc(Br)ccc3nn2C)N1 587678046 BIRHEFVAEDUZAE-XLFHBGCDSA-N 453.153 4.861 0 1 JJAF CCOC(COc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)OCC 587798230 YUCWOMNUVYMRMM-PEBXRYMYSA-N 452.364 4.990 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(CC(=O)O)ccc1COc1ccccc12 587833729 HSSOJIATGIAIJS-DLUDVSRJSA-N 482.349 4.934 0 1 JJAF Cn1ccc(Nc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1 653737631 MDYCZZLGEGKVGS-UHFFFAOYSA-N 473.602 4.765 0 1 JJAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)c1 653871777 VYQAVRSYELPNEQ-UHFFFAOYSA-N 453.498 4.591 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@H](c1cc(-c3ccccc3)no1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630870 QJXMSTKTCOVNPY-GMAHTHKFSA-N 462.502 4.880 0 1 JJAF CC(=O)c1cc2c(nc1C)Oc1ccccc1[C@@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962673600 UYTWHOFWWUVYCW-VMPREFPWSA-N 479.536 4.637 0 1 JJAF Cc1c(C(=O)O)oc2ccc(CC[C@@]3(C)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)cc12 962673832 VLFHPHAQRFKUCT-NSOVKSMOSA-N 472.541 4.934 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cccc(C3OCCO3)c2)(c2ccccc2C(F)(F)F)N1 962896080 IYXVABOCQIJZOB-DHLKQENFSA-N 487.449 4.781 0 1 JJAF CC(C)n1cc(C(=O)c2cc(NC(=O)Cc3cn(C4CC4)nc3C(F)(F)F)ccn2)c2cnccc21 1772623333 MHCHSTGTRDTLPD-UHFFFAOYSA-N 496.493 4.975 0 1 JJAF COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N([C@H]1CC[C@H](O)CC1)C2=O 1772628859 DKZAVKJTJZOTNQ-JBYIUTFZSA-N 496.011 4.619 0 1 JJAF Cc1ccc(-c2noc([C@H]3C[C@H](NC(=O)OC(C)(C)C)C3)n2)cc1NC(=O)c1cnc2ccccn12 1772637789 FOMSBAZRUZJZMW-IYARVYRRSA-N 488.548 4.716 0 1 JJAF Cc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cn2)cc1 1857593098 RSCDBIIALXKRIR-UHFFFAOYSA-N 466.950 4.887 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Cc3nc4ccc(F)cc4s3)CC1)C2 1857638940 DWTILBBFCVYSNY-GOSISDBHSA-N 496.604 4.722 0 1 JJAF CCCCC[C@@H]1C[C@@H]2[C@H](NCCNC)[C@H]3C=C[C@@]45[C@@H](O)[C@@H]6C=C[C@H]7C[C@@]6(C)C[C@@](O)(C7)[C@@]4(C3)C[C@@]25C1 2356360102 YNSBZTMDZWCAKS-DCYYJDQHSA-N 494.764 4.821 0 1 JJAF Cc1ccc(NCc2nnc(SCCN3CCCCC3)n2C[C@H]2CCCO2)cc1Cl 6552161 VSZKNDSIXWTSPI-LJQANCHMSA-N 450.052 4.609 0 3 JJAF CC[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O 13813784 VVGMCCKVARLSLJ-IEBWSBKVSA-N 476.758 4.700 0 3 JJAF aggregator Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(=O)N(C)C)cc32)cc1 760332 GKKDWEWBDPCCJB-GMAHTHKFSA-N 450.579 4.620 0 1 JJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(F)cc2)[C@H]1c1c[nH]c2ccccc12 9560626 ZUVNBVADMSGFDP-JWQCQUIFSA-N 457.505 4.873 0 1 JJAF CCc1c(C(=O)C(N)=O)c2cc(OCCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1 13758527 AGTBOLQFGOUEPD-UHFFFAOYSA-N 484.552 4.671 0 1 JJAF O=C1Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1 14887090 YOJXOIWMUVWNAB-JKFOSBIYSA-N 496.471 4.724 0 1 JJAF endogenous,in-man CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](Cc2ccccc2)C(C(=O)O)C(=O)O)cc1 26281005 YSBVVGPNUMRQEV-JOCHJYFZSA-N 471.557 4.771 0 1 JJAF Cn1c(C(=O)O)c(-c2ccccc2)c2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21 28458310 DHIQADKPIHYRJD-UHFFFAOYSA-N 457.511 4.893 0 1 JJAF CC(C)CCn1c(Cn2c(=O)n(Cc3cccc(C(=O)O)c3)c3ccccc32)nc2ccccc21 28569943 MUKHNQVMUWDYRJ-UHFFFAOYSA-N 468.557 4.994 0 1 JJAF CCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O 40898755 QDSGWTHAIXUZQT-UHFFFAOYSA-N 475.464 4.634 0 1 JJAF COc1ccc(-n2nc(-c3cc(OC)c(OC)c(OC)c3)c3nc(-c4ccccc4)nnc32)cc1 40918873 KPQNNXOUDYAJMU-UHFFFAOYSA-N 469.501 4.579 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2ccc(F)cc2)n1 45168050 VNBGHKVRDAKTJJ-MHZLTWQESA-N 497.618 4.961 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 45229231 SNCYMROYHMKNFS-IBGZPJMESA-N 471.580 4.858 0 1 JJAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CCN(Cc3ccc(F)cc3Cl)C2)no1 45321787 DMGPOSNKCIDPJT-FQEVSTJZSA-N 454.933 4.665 0 1 JJAF CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(N[C@@H](C)C(C)(C)C)n2)c1 62260339 ZHYHFCBQJDBXHS-SFHVURJKSA-N 477.613 4.982 0 1 JJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(Br)c4)ncc3c2)ccn1 73197813 FOMWKCLBKFEMLK-UHFFFAOYSA-N 450.296 4.683 0 1 JJAF COc1cc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc(OC)c1OC 73280270 GINWYJKZPCNHKO-UHFFFAOYSA-N 452.894 4.916 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCCCN3CCCC3)co2)cc1 82073013 PIJNHYWQWVXFKR-VWLOTQADSA-N 496.652 4.507 0 1 JJAF Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12 95584131 HYGRPUSYNOPXFY-UHFFFAOYSA-N 476.573 4.930 0 1 JJAF CCC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1 95586942 XJCAMXBMINHDOX-SKDRFNHKSA-N 470.781 4.878 0 1 JJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95873310 GKMPEHHHXVNGIY-ZONZVBGPSA-N 462.540 4.697 0 1 JJAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2ccccc2F)[C@H](CO)N3)c1 95878439 RCUQZBGZSAJVRC-CAVYSCNFSA-N 459.565 4.544 0 1 JJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1 143790244 BOQLSYBMPFBUNE-UHFFFAOYSA-N 487.633 4.643 0 1 JJAF CC1=NC(=O)N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H]1C(=O)OCCOc1ccccc1 169729882 RBXUYZBLXHFNJT-RPBOFIJWSA-N 458.514 4.729 0 1 JJAF C[C@@H]1C(=O)[C@H](C)[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 195085935 OIODEYGULCNQIN-SXYAGZLHSA-N 488.459 4.707 0 1 JJAF CC(C)CN(C)C(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)CC1 210645152 MOFWHAAALFMQBA-UHFFFAOYSA-N 476.543 4.679 0 1 JJAF COc1c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)cccc1C(F)(F)F 225045635 OIVIFETUUSIDNB-UHFFFAOYSA-N 460.437 4.520 0 1 JJAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1 261136202 MBQDUNUKUGTDDX-MSEWRSJXSA-N 471.527 4.520 0 1 JJAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299878398 IZCBLYUORNEJJX-WIJPHRNOSA-N 470.617 4.578 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@@H]2CCCC[C@H]21 586961792 SXTWJRORYRZGCB-VHSSKADRSA-N 450.486 4.671 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(COc4cccc(OCC(C)C)c4)[nH]c3c2)cc1 587565606 GBVQEXQHLATQQH-UHFFFAOYSA-N 481.574 4.986 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(CC(=O)N2CCCC2)c2ccccc12 587594459 MHSYFIRDGYPZOA-LEAFIULHSA-N 468.509 4.672 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2N2CCN(C)CC2)N1 587684654 ZKKZEJZCOCICBT-LRTDBIEQSA-N 497.250 4.726 0 1 JJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587704225 IVDZJWRCGORDOH-QKVFXAPYSA-N 482.296 4.841 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2C(CC(=O)OC(C)(C)C)(CC(=O)OC(C)(C)C)N1 587791094 IBAUGHCORFUMFB-CYBMUJFWSA-N 472.395 4.781 0 1 JJAF CCOC(=O)[C@]1(CC(=O)c2ccccc2OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 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AXHITCDGVHWKKU-UHFFFAOYSA-N 487.920 4.830 0 1 JJAF Cc1ccc(N2Cc3c(ncnc3N3CCC[C@@H](C(=O)NCc4cccc(C(F)(F)F)c4)C3)N2)cc1 1772632286 ZLIGGJHWRRMFRJ-LJQANCHMSA-N 496.537 4.684 0 1 JJAF CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(C)cc21 1772655364 VIVRECVMWZOBTA-MQFAKOPTSA-N 461.543 4.988 0 1 JJAF COc1ccc([C@H]2C=C(n3nc(-c4ccccc4)nc3-c3ccccc3)NC(=S)N2)c(OC)c1 1772656523 GRZJODSKURFUEP-OAQYLSRUSA-N 469.570 4.647 0 1 JJAF Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCC3CCCCC3)nc2n1 1857584710 LXMYNFBNLLJKNK-UHFFFAOYSA-N 451.644 4.601 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cc4ccccc4o3)cc21 1857584825 VOMRDTXIBGJABA-AHKZPQOWSA-N 469.585 4.889 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)CC5CCCC5)N4C3)[C@@H]2[C@H]1C 2356304523 NJBPBXXDCMWCQY-HCTBLKPSSA-N 467.606 4.576 0 1 JJAF C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)C=C1 2356417079 OVJNKAWWCRMIMP-RWLAQGJGSA-N 488.709 4.571 0 1 JJAF COc1cc([C@@H]2Oc3c(C)c4c(c(OC)c3C[C@@H]2O)CC[C@@H](c2ccc(O)cc2)O4)cc(OC)c1O 2356463748 KZYBDFDELTUTDY-IZVMNLJQSA-N 494.540 4.535 0 1 JJAF c1ccc(-c2ccc(CN[C@@H]3CO[C@H]4[C@H]3OC[C@H]4Nc3nccc(-c4cccs4)n3)cc2)cc1 2356828170 ITJGYZUZRSIWEB-VHCQPULKSA-N 470.598 4.609 0 1 JJAF COC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@@H]1c1cccc(Br)c1 199727182 HHRGQOLTPHZLJY-GOSISDBHSA-N 465.800 4.981 0 3 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4051613 AUUKZHCKVSFURZ-RJRADHEHSA-N 450.538 4.651 0 1 JJAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4205639 WXAXDLTUEYMRFU-CTNGQTDRSA-N 496.808 4.791 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208401 OQWIKVVZNIUXKM-KWOQKUFVSA-N 487.358 4.944 0 1 JJAF COc1ccc(OC)c(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 13586549 HBXLJWDMQIUMDH-RUZDIDTESA-N 465.638 4.580 0 1 JJAF CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 13597293 JNLRDLXILRYUQT-VEHJBQJFSA-N 472.629 4.757 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2cccc(C)c2)C(C(=O)O)C(=O)O)cc1 13756150 FFOUJFOTOKUYGV-HSZRJFAPSA-N 471.557 4.885 0 1 JJAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[nH]nnc2C(=O)OC)cc1 13823646 TXNKRHZAQYFVLY-UHFFFAOYSA-N 479.968 4.658 0 1 JJAF CC(=O)Oc1cc(OC(C)=O)cc(C(C)(C)C(C)(C)c2cc(OC(C)=O)cc(OC(C)=O)c2)c1 27900979 PVTXSUBWUOMREH-UHFFFAOYSA-N 470.518 4.643 0 1 JJAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2Cc1ccccc1 28768133 SPTMOFIPJMIUBM-CGXNFDGLSA-N 461.343 4.601 0 1 JJAF C[C@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccc(F)cc3)cc2)C[C@@H](C)N1 40872977 JAZXUPQDNGHUCB-SZPZYZBQSA-N 475.608 4.712 0 1 JJAF CNC(C)(C)C/C=C/C(=O)N(C)[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1 49807878 ODHRBZMMNUOLGG-NDMUKNDCSA-N 471.645 4.812 0 1 JJAF Nc1scc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 73221011 DFDQPGWWASNUFZ-UHFFFAOYSA-N 474.413 4.826 0 1 JJAF O=C(NCCc1cccc(F)c1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82133352 GDPVVPLMNMIELW-UHFFFAOYSA-N 470.504 4.596 0 1 JJAF CC(=O)N1CCN(c2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccccc3F)n2)CC1 82175625 FTCCNZAPNNHUKP-UHFFFAOYSA-N 457.509 4.582 0 1 JJAF CC(C)Cc1nc2c(NCCc3cccc(F)c3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179650 UNRJZZASCHJMHJ-UHFFFAOYSA-N 481.494 4.704 0 1 JJAF CN(C)CCOc1ccc(-c2nc(-c3ccc4c(=O)[nH]ccc4c3)c(-c3ccncc3)[nH]2)cc1 95592024 UAKBLMQWSQOPKT-UHFFFAOYSA-N 451.530 4.588 0 1 JJAF CCO[P@]1(=O)N=C(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)Nc2ccc(C#N)cc21 116716976 ZGKPCSLVLWWBPF-BPJXYHRLSA-N 472.526 4.742 0 1 JJAF O=C(O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O 116866447 TXDCRJUEJNJREJ-FMQZQXMHSA-N 495.866 4.878 0 1 JJAF NC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 150276814 IJBMLEZHRCEJJX-UHFFFAOYSA-N 487.903 4.551 0 1 JJAF Cc1ccc(CNC(=O)[C@@H](CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 169349931 RCURIJNJFSBELZ-MUUNZHRXSA-N 453.630 4.927 0 1 JJAF COC(=O)C(C[C@@]1(C)C[C@@H]2CC[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 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468.597 4.741 0 1 JJAF C/C(NNC(=S)N1CCCc2cc(C(=O)O)ccc21)=C1/C(=O)N(c2ccc(C)cc2)c2ccccc21 64526906 XTBPWWPXFVDCNV-BWAHOGKJSA-N 498.608 4.934 0 1 JJAF CCOC(=O)C1=C(C)N[C@H](SC)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 64548914 CSXPLVQJNCSUSM-UPVQGACJSA-N 469.010 4.910 0 1 JJAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82167131 MZSAMEZONULQRQ-HUUCEWRRSA-N 452.555 4.924 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccccc1F 82213336 UZFBKUPAVYIVOE-DHVHTPRLSA-N 466.597 4.892 0 1 JJAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101100719 ZSXCQUHBSATCCZ-GMBLAISPSA-N 483.608 4.695 0 1 JJAF O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CC(F)C1 103253645 ZWVMSTKIWUSDSK-AWEZNQCLSA-N 475.883 4.519 0 1 JJAF COc1ccc(Br)cc1[C@@H]1C2=C(O)CCCC2=NC(C)=C1C(=O)OC[C@H]1CCCO1 104047422 RCDOBKVMPAKDPN-VFNWGFHPSA-N 476.367 4.988 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 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Cc1ccc([C@@]2(CCC(=O)CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587849232 RNPNKSCEOQGUQI-QKVFXAPYSA-N 468.388 4.950 0 1 JJAF COc1cc2c(cc1OC)[C@](c1ccc(Br)cc1)(C(C)(C)n1cncn1)N(C)[C@@H](C)C2 962618747 DOHSOHJLNKTAFC-UPCLLVRISA-N 485.426 4.613 0 1 JJAF Cc1cccc(CC[C@@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962714179 RGVQUJLCWOTTOY-DHLKQENFSA-N 471.523 4.839 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(Cl)c(Cl)c1)(c1c(F)cccc1C(=O)O)NCC2 962926419 OLCVTHNDBMQFIQ-RUZDIDTESA-N 487.358 4.970 0 1 JJAF O=C(O)CCC[C@@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968207 OFKSEOYSTLGFIR-CYFREDJKSA-N 459.876 4.869 0 1 JJAF CCOCCOc1ccc([C@H]2NCCc3cnc4c(OC)cccc4c32)cc1Br 963051329 YOURGYKJLLNLLG-JOCHJYFZSA-N 457.368 4.656 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1C 963614592 XLXQZIZLLAUDGJ-PTFIGZPYSA-N 482.964 4.669 0 1 JJAF Cn1cc(C2(c3cn(C)c4cc(C5=NCCN5)ccc34)CCCCC2)c2ccc(C3=NCCN3)cc21 1772593375 GTVNBRRHZXKEKO-UHFFFAOYSA-N 478.644 4.620 0 1 JJAF 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C[C@@H](NC(=O)[C@@H](NCCN(C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 40565407 BWRWVPVXVMBRHF-KUHUBIRLSA-N 461.450 4.794 0 1 JJAF O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1Br 40575314 MYUARQRELPTIBO-UHFFFAOYSA-N 466.129 4.734 0 1 JJAF O=C(CSc1snnc1-c1ccc(Br)cc1Br)Nc1ccccn1 45283910 PZHOLLDMZHQJEO-UHFFFAOYSA-N 486.214 4.856 0 1 JJAF Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 64274781 SIRNFDZOJVBOCH-OAQYLSRUSA-N 460.477 4.773 0 1 JJAF COc1cc([C@H]2CC(c3ccc(NC(=O)OC(C)(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC 64373347 PTDFXODKBNNNLJ-HXUWFJFHSA-N 469.538 4.757 0 1 JJAF Cc1oc(-c2ccccc2)nc1CN1C[C@H](c2ccccc2)C[C@@H](C(=O)NCc2cccc(N)n2)C1 71340499 IFORSDHPEMQPSM-DNQXCXABSA-N 481.600 4.549 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCCCN(C)C)cc2)cs1 82069918 WGGGWHJZKVHODN-UHFFFAOYSA-N 481.618 4.637 0 1 JJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OC[C@H]3CCCN3C)co2)cc1 82073360 AKEXASXGVPBWOY-ZJSXRUAMSA-N 483.609 4.543 0 1 JJAF 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YQQSEYVOYLGOQH-UHFFFAOYSA-N 482.567 4.837 0 1 JJAF CCC[C@@H](Nc1cncc(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)n1)c1ccccc1 137475890 ABCUGQUZZDBPRM-RUZDIDTESA-N 473.621 4.549 0 1 JJAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)CCC)NC(=O)[C@@H](C)c2ccccc2)cc1 144230774 NGBWIDCSLVVVRR-DYCBMTEISA-N 467.654 4.706 0 1 JJAF COc1ccc([C@H]2C[C@@H]2C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cc1 144975258 OUEXNWMHPGDHDN-VWNXMTODSA-N 489.543 4.825 0 1 JJAF Nc1nnnn1CCOc1c2[nH]c3ccc(Cl)cc3c2cc2c1[nH]c1ccc(Cl)cc12 146077370 BCZKTRPTEZWZNO-UHFFFAOYSA-N 452.305 4.910 0 1 JJAF Cc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)C4(C)CCCCC4)C(=O)O)cc3)CC2)c1 166337130 LPVSLEMCWYULHS-VWLOTQADSA-N 492.664 4.801 0 1 JJAF Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1C(F)(F)F 169704646 JXYINBAIXJFWAT-UHFFFAOYSA-N 495.387 4.743 0 1 JJAF COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-c1cnn(C)c1 205094460 RPVBIUOLDCAODY-FQEVSTJZSA-N 469.589 4.842 0 1 JJAF CCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(O)c2-c2cccc(O)c2)cc1 299858724 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O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(F)cc(Br)cc32)[C@H]1c1ccc(F)cc1 587334292 LZNFBMCMCJETHH-PGRDOPGGSA-N 472.241 4.639 0 1 JJAF O=C(O)CC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548759 VNVCXYJFYGTLCW-NZQKXSOJSA-N 469.287 4.877 0 1 JJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558282 WAUVGNCBALDRLY-JNEVIBOXSA-N 475.488 4.861 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cncnc3C)c(=O)c3ccccc23)c(O)c1 587661037 MPWVLRBGJYGRIO-UHFFFAOYSA-N 485.588 4.963 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3nc(C(F)F)cc3C)c(=O)c3ccccc23)c(O)c1 587667405 MAKVXEAHZVSHGC-INIZCTEOSA-N 495.530 4.959 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(Cl)c(Br)cc12 587681659 QWABIVJOTLTJMV-IWEMQMMOSA-N 474.555 4.734 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)c(O)c2)N1 587738265 MHNSKRLRMNQLAB-PWJLMRLQSA-N 462.100 4.522 0 1 JJAF Cc1ccc2c(c1N)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1ccccc1C2=O 587747003 OLRKQAFYZNCSMD-RZFZLAGVSA-N 451.339 4.849 0 1 JJAF CCOC(=O)C1(c2ccncc2)CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587776151 BIKMWLFQKRETPN-XGSULNKDSA-N 461.375 4.788 0 1 JJAF CCOC(=O)CC[C@@]1(C2CC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016618 LFDRQSQKJCBWER-WXVAWEFUSA-N 494.975 4.922 0 1 JJAF COc1ccc(C2=COc3cc(OC)cc(OC)c3[C@]23N[C@@H](C)Cc2c(OC)ccc(OC)c23)cc1 963632034 DXVBDEAUXPJUHY-ADKRDUOOSA-N 489.568 4.941 0 1 JJAF COC(=O)[C@]12OC(=O)C(CC=C(C)C)(CC=C(C)C)[C@H]1C(=O)c1c(O)cc3c(c1O2)C=CC(C)(C)O3 1857555651 DZNDENXDVSMWHP-QDPGVEIFSA-N 496.556 4.893 0 1 JJAF O=C(c1ccc(CO)cc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857590136 WXSNLMBDKJVNMN-VWLOTQADSA-N 496.529 4.684 0 1 JJAF CC(C)(O)[C@H]1[C@H]2C[C@]3(C(=O)O2)[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H]4[C@]2(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]24C)[C@H]13 2356551176 TUGGKIJIUJBTCO-QKGFLIMGSA-N 488.709 4.706 0 1 JJAF Cc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cn(C)nc1C 1341508 JZKZZFHKPCZALX-RUZDIDTESA-N 464.635 4.864 0 3 JJAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 4208511 REOBTSXGVRWZNK-AAIMPIBUSA-N 499.995 4.566 0 1 JJAF CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(I)nc21 13834623 XAJIGNHJYPTGOE-UHFFFAOYSA-N 461.229 4.643 0 1 JJAF COc1cccc([C@@H](c2ccc3c(c2)CN(CC(=O)O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1 28570615 ZZTSAVDIYDMRAA-UDKTZTBJSA-N 499.655 4.780 0 1 JJAF C[C@@H](CC(=O)N1C(=O)C(C)(C)[C@@H](O)[C@H]1C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 34171938 SZYKZXUJGUQVIX-CKEKPRIKSA-N 476.055 4.904 0 1 JJAF CO/C=C(C(=O)OC)\C(C)=C/C=C/c1ccc2c(c1)OC(C)(C)[C@H](OC(=O)C=C(C)C)CO2 39108458 XHTDTTUHJDIDAP-WIZQJCBESA-N 456.535 4.777 0 1 JJAF Oc1ccc2c(c1)C[C@@H]1[C@@H](CCCN1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2 40873576 WHAZETDLHOXKNK-YADARESESA-N 460.449 4.700 0 1 JJAF O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1 40879783 KOAUQKJNSJNVIB-UHFFFAOYSA-N 454.313 4.769 0 1 JJAF Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1 45168956 GHWDCJYMFVEIGE-UHFFFAOYSA-N 476.086 4.942 0 1 JJAF CN(c1ccc(NC(=O)Cc2cccnc2)cc1OCc1cc(Cl)ccc1Cl)S(C)(=O)=O 45287934 KVQCBBHJVMDARV-UHFFFAOYSA-N 494.400 4.544 0 1 JJAF COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 58487887 LFCORQOTXGPVGG-HXUWFJFHSA-N 456.530 4.610 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)Cc1ccccc1OCc1ccccc1 82199048 ARISMNHMKGGXSM-JWQCQUIFSA-N 466.622 4.511 0 1 JJAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCSC 82220429 PHMGTSHBSWKHLL-HPYXHBHTSA-N 488.694 4.534 0 1 JJAF CC(C)=C[C@@H]1O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)[C@@H]1O 84635907 HJWDHAWGQLFXQP-WJOUMQMESA-N 486.693 4.587 0 1 JJAF CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3F)cc2)o1)C(=O)O 84714106 HRQNVTJAXYYEQU-SFHVURJKSA-N 474.876 4.617 0 1 JJAF COC[C@H](C)Oc1cc(/C=C/c2ccccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 95597264 DKBIWWFYGFTPSF-WAVCKPEOSA-N 450.466 4.755 0 1 JJAF CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@H]1CCO 95793482 HCHFFVKDXWPFEO-JXNPFXPLSA-N 482.577 4.954 0 1 JJAF COc1ccc([C@@H]2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1OC 96284160 VDZUTMLPMJJFJD-OAQYLSRUSA-N 456.498 4.952 0 1 JJAF COc1cccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)N[C@H](C)c3ccccc3)cn2)c1C 103023553 XSZBTFAJWQLANB-NIJXNBFTSA-N 498.627 4.819 0 1 JJAF c1cc(C2CCCCC2)ccc1CNc1nc(NC2CCCC2)c2ncn(CCc3nnn[nH]3)c2n1 103246517 NLWVXRISYQZHRK-UHFFFAOYSA-N 486.628 4.596 0 1 JJAF CCOc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC)cc(Br)c1OC 103887384 NXWRNHBVVDIJGS-SFHVURJKSA-N 450.329 4.838 0 1 JJAF O=C(O)CCC(=O)N1NC(c2ccc(Br)cc2)=C[C@@H]1c1ccc(Br)cc1 108954556 FPXMMRQZBPQHEH-QGZVFWFLSA-N 480.156 4.505 0 1 JJAF CC(C)CN(Cc1ccc(-c2cccc(NS(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1 169341930 VEQRHESMTIEDQE-UHFFFAOYSA-N 492.688 4.775 0 1 JJAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@@H]2CCCN(CCOc3cccc(Cl)c3)C2)c1O 169729219 QIVVWMIZGFPBPX-LJQANCHMSA-N 484.980 4.798 0 1 JJAF Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3[C@@H](C)CCC[C@H]3C)CC2)c(C)o1 205611966 UFPFVIAHDVNPIL-SZPZYZBQSA-N 466.670 4.940 0 1 JJAF 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COc1ccc(C[C@@H](C)c2nc3c(Br)cnc(Br)c3[nH]2)cc1OC 587926112 IGWRJYPQYAATKW-SECBINFHSA-N 455.150 4.846 0 1 JJAF Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CCC(=O)N4)cc3Cl)s2)cc(NC(C)C)n1 653762958 LGODQJDLYGIZAT-CQSZACIVSA-N 475.977 4.846 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(OCCOC)cc2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962636915 OAHJIKCLJFQQBB-NGOKVRLYSA-N 485.621 4.582 0 1 JJAF CC(=O)c1cc2c(nc1C)Oc1ccccc1[C@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962673592 UYTWHOFWWUVYCW-URLMMPGGSA-N 479.536 4.637 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(CN3CC=CC3)cc2)(c2cccc(Cl)c2)N1 962917350 GBXULHDPLNAJKO-IGKIAQTJSA-N 462.952 4.742 0 1 JJAF Cc1sc(N)c([C@@]2(c3cccc(C(F)(F)F)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1C 962917514 HFVAPMWLMWOONI-AVRDEDQJSA-N 464.484 4.996 0 1 JJAF COc1c(C)cc([C@@]2(CCCCCCC(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)cc1C 962930645 YSXWDVWNQAFPAE-MUUNZHRXSA-N 466.622 4.828 0 1 JJAF CC1(C)CCC(=O)C[C@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963010540 GCZFBYADWBMQHB-RLWLMLJZSA-N 464.949 4.948 0 1 JJAF CC(C)OC1CCC2(CC1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963077756 RIJAJPGKYHPCBE-WMPPOQIHSA-N 486.609 4.728 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cccc([C@H](C)N(C)C)c1)N(C(=O)c1ccccc1N)CC2 963154428 KUFXVZYAEONVFE-XRHLQHRESA-N 459.590 4.697 0 1 JJAF O=C(O)c1ccccc1-n1cccc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185897 QNTIFNSTLYRVQJ-APWZRJJASA-N 464.827 4.536 0 1 JJAF Cc1cc2c(cc1O)[C@@H](c1cc(Cl)c(=O)n(Cc3ccc(Cl)cc3Cl)c1)N[C@H](C(=O)O)C2 963471970 OIRDFUQZZQLQCA-PZJWPPBQSA-N 493.774 4.559 0 1 JJAF Cc1cccc2c1[C@](C)([C@@H]1Cc3ccccc3C(=O)O1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963913778 DFMXTHOJFQOXRQ-NUANOYTQSA-N 465.546 4.628 0 1 JJAF Cc1cccc2c1[C@](Cc1nccn1C)(c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963914236 GASGJXNRCXIUIJ-DFHRPNOPSA-N 475.589 4.851 0 1 JJAF Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(C(F)F)c4)c(F)c3)c2)cnn1C 1772593529 QMRWOCOVSJHQKG-HSZRJFAPSA-N 495.505 4.580 0 1 JJAF CCCCCN=c1c(OC)ccc2c(CC(=O)OCC)c3n(cc1-2)CCc1cc2c(cc1-3)OCO2 1772635839 YYUULKHYCCNTGY-UHFFFAOYSA-N 476.573 4.750 0 1 JJAF CO[C@@H](C)c1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772637675 VLAXRFXESQCKFW-HNNXBMFYSA-N 475.936 4.646 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2NCCC=C2c2ccccc2)cc1F 1772648911 ZMIJNJJKXQBRGJ-SFHVURJKSA-N 479.986 4.561 0 1 JJAF O=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1772653101 BNKFLXCKPMUZJU-UHFFFAOYSA-N 486.938 4.902 0 1 JJAF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)o3)ccc2C1=O 1772656777 WIPMJLJMUWGEDL-UHFFFAOYSA-N 481.480 4.673 0 1 JJAF Cc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cn1 1857613728 OQUIMEDAXPXAOH-UHFFFAOYSA-N 468.602 4.720 0 1 JJAF CNCCCN(C)C(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857752498 PDPURTHSHRGVEN-BEUBIWLVSA-N 454.611 4.595 0 1 JJAF CC1(C)CC[C@]2(C=C3C=C[C@H]4[C@](C)(CC[C@H]5C(CO)(CO)[C@@H](O)[C@@H](O)C[C@]54C)[C@]3(C)CC2)C1 2356628285 NVEFZOPUSFIEIO-HKAYTPCBSA-N 458.683 4.615 0 1 JJAF COc1ccc([C@H]2C=CCN(C(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18044472 VVTUGUICVMNVBU-AREMUKBSSA-N 458.533 4.925 0 3 JJAF Cc1cc(N2CCN(C(=O)c3[nH]c(C(F)(F)F)nc3-c3ccccc3)CC2)c2ccccc2n1 72136349 CBORHFCQEGAXSH-UHFFFAOYSA-N 465.479 4.915 0 3 JJAF NC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)CCc1ccccc1)CC1(CCCCC1)O2 763178 TUDDKXZRMNDOTA-ZCYQVOJMSA-N 476.617 4.952 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 767912 LMFJLPUGFZEUSE-AHKZPQOWSA-N 474.557 4.553 0 1 JJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 786186 ITZBTPKPGPEYGL-LEWJYISDSA-N 494.510 4.675 0 1 JJAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccsc2)c1OC 4080308 QWNDBSDBGSKMKN-REWPJTCUSA-N 470.978 4.869 0 1 JJAF O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13493118 VACBVKDJXVLWTI-SANMLTNESA-N 477.476 4.657 0 1 JJAF O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2 13493125 AGOUXYCQPXDRIN-AREMUKBSSA-N 464.477 4.660 0 1 JJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OC(C(=O)O)=C(c3ccc(C(=O)O)nc3C(=O)O)C[C@@H]12 14765637 BKLYYLUMQLKOQV-PXHMUHRZSA-N 457.523 4.695 0 1 JJAF biogenic CCc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O 27424945 QNAFAZZAFRTFMZ-DEOSSOPVSA-N 464.587 4.826 0 1 JJAF O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1 28107453 UJCAETQTFUPDBQ-DEOSSOPVSA-N 484.556 4.735 0 1 JJAF CCN1C(=O)c2nc(CCc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28523734 YTSSGMWNSXRNPE-AREMUKBSSA-N 489.623 4.980 0 1 JJAF CC(C)C(=O)N1[C@H]2CC[C@@H]1C=C(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2 28979883 GGBWNPOUKFVSCD-YADHBBJMSA-N 496.549 4.776 0 1 JJAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)CCCCCCC(=O)O)cc21 29474066 ZVVOXQOHDPDVBR-UHFFFAOYSA-N 452.507 4.760 0 1 JJAF CC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@@H](C(C)(C)O)C4)O1 38281158 SQUSRPSDGQAMRV-IBVKSMDESA-N 450.487 4.520 0 1 JJAF biogenic Cc1ccc(C(=O)N(C(=S)OCCN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2)cc1 40835457 QHBMPPZYLNMMQN-UHFFFAOYSA-N 458.539 4.548 0 1 JJAF CCCCc1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 40916756 YMWLECGFICWASP-UHFFFAOYSA-N 498.612 4.663 0 1 JJAF C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1 49070712 PZBQPPNINQYXCI-HNNXBMFYSA-N 497.481 4.785 0 1 JJAF COc1ccc(CCNc2nc(NCCc3ccccc3OC)nc3cc(OC)c(OC)cc23)cc1 82131573 HHEDYVLDHODZLA-UHFFFAOYSA-N 488.588 4.973 0 1 JJAF Cc1oc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(F)cc2)nc1-c1ccccc1 82164542 HJUJGKICODHBPJ-LJQANCHMSA-N 457.509 4.615 0 1 JJAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2-c2ncc(-c3ccccc3)s2)c1 82173361 JTVLSMUKAVYEMK-HXUWFJFHSA-N 455.587 4.944 0 1 JJAF O=c1[nH]c2ccccc2n1C1CCN(C2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2Cl)CC1 95595667 ZYBNHROMRPCBTA-CBQGHPETSA-N 451.014 4.816 0 1 JJAF CC[C@H](c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O 100364493 RSAXUMMUTWJKOL-MAUKXSAKSA-N 466.534 4.892 0 1 JJAF COCCN[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1 115457563 LEYXDMKGAITPJF-KDURUIRLSA-N 492.039 4.687 0 1 JJAF C[C@@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C[C@@H](C)N1 117683746 JRVLCPFGZSZGRN-HZPDHXFCSA-N 460.561 4.559 0 1 JJAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-c5nnc(C)o5)ccn34)c12 117886572 JVRKUEGUZGNVLZ-UHFFFAOYSA-N 492.543 4.609 0 1 JJAF O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)N1Cc2ccccc2C1 166023124 AMSLQSSKRGAREH-UHFFFAOYSA-N 460.965 4.850 0 1 JJAF CN1CC[C@@H](Oc2ccc(CN3CC[C@@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 169293136 XWVPAMSXCIHGDF-QZTJIDSGSA-N 482.839 4.734 0 1 JJAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N(C)C(C)=O)CC4)nc3cc2Cl)CC1 253798563 XDEIWEDXCSPRJV-QBNMFFNISA-N 464.079 4.630 0 1 JJAF COc1cc(OC)c2c(-c3ccc(Br)cc3)c(C(=O)C(=O)N3CCCCC3)[nH]c2c1 299870068 VUGNOJGSJGHROO-UHFFFAOYSA-N 471.351 4.810 0 1 JJAF Cc1nc2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc2cc1Br 587091010 FLIDDIAXQDAINV-UHFFFAOYSA-N 493.324 4.834 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@@H]4c4cccc(F)c4F)[nH]c3c2)cc1 587153332 YQDNVSLTXMIYIQ-MSOLQXFVSA-N 455.486 4.922 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2cccc(OCc3ccccc3)c2[nH]1 587182752 RTBDONOUBRCYAA-CQSZACIVSA-N 458.303 4.861 0 1 JJAF CC(=O)Nc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587241883 CPYHHTMXQJYGEG-UHFFFAOYSA-N 488.491 4.932 0 1 JJAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339416 UAWASWWECKZLNH-CUBQBAPOSA-N 466.468 4.543 0 1 JJAF COc1cc2c3c(c1)O[C@@](COC(=O)c1cc(C4CC4)nc4onc(C)c14)(c1ccccc1)[C@@H](C2)C3=O 587439912 XSHHTUSDVACQOK-LGGPFLRQSA-N 496.519 4.917 0 1 JJAF COc1cc(OC)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587537700 APBKTANGPCZUSE-KNQAVFIVSA-N 457.276 4.875 0 1 JJAF CC(C)(C)OC(=O)N1CCn2c(ccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587590084 XJKVNORCBBZCEV-ZJSXRUAMSA-N 462.502 4.647 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)ccnc2Cl)N1 587739220 UMXUXCZPZJZNQA-JKYUHCHBSA-N 481.534 4.865 0 1 JJAF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1nn(-c2ncccn2)cc1Br 587938800 BBTYEWINONYYBL-UHFFFAOYSA-N 472.730 4.553 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](c2ccc(Oc3ccccc3)nc2)c2scnc2C[C@@H]1C(=O)O 963145218 NJSJKFBHIRKPFU-MJGOQNOKSA-N 453.520 4.666 0 1 JJAF COc1cc2c(cc1OC)[C@@](CCCC(=O)O)(c1ccc(C)c(Cl)c1)NCC21CCOCC1 963183885 CFYMWHXJHMQGBU-AREMUKBSSA-N 473.997 4.816 0 1 JJAF O=C(O)CCCCCC[C@]1(c2c(F)cccc2F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234806 VIRUOBVLFSOPIP-GJZUVCINSA-N 468.500 4.781 0 1 JJAF C[C@](O)(c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1C[C@@H]2C(C(=O)O)[C@H]2C1 1772597786 NAIKVHGECRJRCC-CZNMHBHXSA-N 490.507 4.927 0 1 JJAF COc1cc2c(cc1OC)-c1nc3ccccc3c(C(=O)NCCCN3CCCCC3)c1CC2 1772612182 RGMFQRYWQZGUKB-UHFFFAOYSA-N 459.590 4.623 0 1 JJAF CN(C)C(=O)CNC(=O)C=CCCCCCCCCCC=C(Br)Br 2356469286 HHSYNRAEKYRCPT-UHFFFAOYSA-N 466.258 4.889 0 1 JJAF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](NC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356487932 RYALNDGAZTZRJY-OVAKQCMESA-N 465.682 4.968 0 1 JJAF CC(C)(O)[C@@H]1OC[C@@H]([C@@H]2CC[C@]34C[C@@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C[C@H]1O 2356765002 HTVHBVFIBHNCDC-SUWNSRNGSA-N 488.709 4.502 0 1 JJAF Cc1csc([C@@H](C)N(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)n1 12304506 BRTLNMWPMYIBGH-LJQANCHMSA-N 450.608 4.723 0 3 JJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4211151 DXVXRMUJGNHDOG-PWWKTKHKSA-N 464.949 4.680 0 1 JJAF Cc1cc(C)cc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1 11788756 TZLCZWGQQDPTRX-UHFFFAOYSA-N 457.618 4.577 0 1 JJAF O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1 13470539 ZVEFYLSXTQFRDO-QHHAFSJGSA-N 459.951 4.599 0 1 JJAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21 15954798 HJMFINACOGULHD-YIXXDRMTSA-N 485.971 4.715 0 1 JJAF biogenic CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(O)CCCC2=N1 19781966 BZBBBWGJKUVFCB-NYHFZMIOSA-N 469.921 4.977 0 1 JJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 27550943 FNTOZAIVEXRQPK-LHJASFMCSA-N 472.569 4.813 0 1 JJAF O=c1n(Cc2nc3ccccc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F 28821076 GTOOKLHAVTVDAM-UHFFFAOYSA-N 457.378 4.501 0 1 JJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2C=C(C)[C@@]2(C)C(=O)[C@H](C)C(=O)[C@@]32C(=O)O)C1(C)C 29236416 YKIUZFVKQDNKDS-MMOOBNLTSA-N 458.595 4.602 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2cccs2)n1 45227059 IKQHHHPKXQYWMR-DEOSSOPVSA-N 489.620 4.980 0 1 JJAF N[C@H](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1 49089680 VSDYUWIOYNTKSO-INIZCTEOSA-N 458.513 4.960 0 1 JJAF COc1ccc(Oc2nc(NCCc3ccc(OC)c(OC)c3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066052 DJIWYTMRLNJFDW-KDURUIRLSA-N 493.608 4.827 0 1 JJAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCC2CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143707 VZXOUONHZYSYHU-UHFFFAOYSA-N 490.604 4.962 0 1 JJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)COc1ccccc1)CC(C)(C)O2 82172202 DOVSNFZEXDMJSM-DEOSSOPVSA-N 482.621 4.763 0 1 JJAF Oc1nc(-c2ccc(NCC3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12 84708256 DECHCVMZNFKMLE-UHFFFAOYSA-N 453.340 4.923 0 1 JJAF Nc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(N)ccc32)NCCCCCN1 96923662 YYNGIZWKSUPYQL-UHFFFAOYSA-P 456.638 4.611 0 1 JJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2cccc(F)c2)cc1Cl 103172528 NVXIHLDVZBHXAA-HXUWFJFHSA-N 460.962 4.860 0 1 JJAF COc1cc(N[C@@H](c2coc3ccccc3c2=O)c2nnnn2C2CCCCC2)cc(OC)c1OC 103269344 KVGUDYXQIXQJNM-QHCPKHFHSA-N 491.548 4.512 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc2[nH]ncc12 114099637 OYNFZYMPRMOAGH-GOSISDBHSA-N 485.028 4.788 0 1 JJAF Cc1cccc(C)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(F)(F)C1 147767286 MMPWGUOUQMNBPM-NRFANRHFSA-N 475.543 4.881 0 1 JJAF CCc1nn(Cc2ccc(C(=O)N[C@H]3CC[C@H]4CCCC[C@@H]4C3)cc2)c(CC)c1CC(=O)O 168941857 BJCCZURFAHJJJW-FCEUIQTBSA-N 451.611 4.772 0 1 JJAF CN(CCOc1ccc(NC(=O)C2=CC=C[C@@H]3C(=O)c4ccccc4N[C@@H]23)cc1)Cc1ccccc1 169366706 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C[C@@H]1O[C@H](OCCCCCCCCC=CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356443899 CSYZPSXDHSFGRE-LWQANXONSA-N 473.566 4.577 0 1 JJAF COC(C)(C)CCC[C@H](O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C 2356559157 YRJCMCBXAVZZTO-XYDDRRLGSA-N 494.757 4.930 0 1 JJAF CCCCC[C@H](OC(C)=O)[C@H](C=C[C@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O 2356639750 BZLLAPVFQSKIRC-HJOGWXRNSA-N 470.603 4.822 0 1 JJAF COc1cc([C@H]2COc3cc4c(cc3[C@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)cc(OC)c1O 2356673652 SUGWBXVMOYXCSW-LYZGTLIUSA-N 492.524 4.670 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(C(=O)OCC)CC1 2356729217 NTGYFRAAGSANQU-TZRRMPRUSA-N 478.674 4.720 0 1 JJAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 777015 MTCIEVNPQIRVAY-ISKFKSNPSA-N 454.611 4.867 0 1 JJAF CCN(CC)CCSc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964735 CARQQZCXJJWMAJ-UHFFFAOYSA-N 480.627 4.637 0 1 JJAF O=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1OCCCC[S@@](=O)c1ccccc1 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JJAF Cc1nc2[nH]c(-c3ccccc3NCCNc3ccccc3C(=O)O)nc2cc1Br 587230176 AQGKMWLVEFMQQG-UHFFFAOYSA-N 466.339 4.918 0 1 JJAF N=c1[nH]cc2nc(Cc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)nc-2[nH]1 587243921 CNTDVYDLGNWUSE-UHFFFAOYSA-N 462.513 4.669 0 1 JJAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587342683 GMKGLJHNHVXXQA-QHWMMSMNSA-N 483.536 4.675 0 1 JJAF COc1cccc(-c2cc(Cc3ccc(OC)c(S(N)(=O)=O)c3)nc3c2oc2ccccc23)c1 587364786 HQUPDGVQJORLFT-UHFFFAOYSA-N 474.538 4.903 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 587405960 ZMQMDWBXQCZWQY-BATQHKDASA-N 453.623 4.656 0 1 JJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1cccc(C(F)(F)F)c1)CC2=O 587464718 WPYJGMLVICYNAB-HSZRJFAPSA-N 464.436 4.747 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542124 XCNXHXJVTHZJAH-AUSIDOKSSA-N 469.287 4.575 0 1 JJAF C[C@H](Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br)C(=O)O 587542456 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FQSXQDFRRFMJDA-UHFFFAOYSA-N 471.575 4.971 0 1 JJAF Cc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1 653916008 RHBMPLODTPIHHK-UHFFFAOYSA-N 464.494 4.637 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2ccccc2C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962627223 FFFXFAHVVKFFKG-NBGIEHNGSA-N 485.458 4.710 0 1 JJAF CCOC(=O)CC[C@@]1(c2ccc(Cl)cc2F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962719178 ZLBWPXHQCYMFFP-NQIIRXRSSA-N 491.840 4.823 0 1 JJAF NCCc1ccc([C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1 963173304 KVDQVANRZDBJQO-KNQAVFIVSA-N 480.939 4.812 0 1 JJAF CCNCCN(CC)C(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857638217 CPUNKZAVSZZSTI-WJKTWGCYSA-N 468.638 4.985 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)C1 2356408927 SVHAKFJIIYNECQ-RTSNUCQHSA-N 460.699 4.837 0 1 JJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C=C1NCCc2cc(O)c(OC)cc21 2356460727 HGKUIFWBUIVOMP-WSCWJOSJSA-N 464.606 4.550 0 1 JJAF COc1cc(CC[C@@H]2C[C@@H](O)C[C@@H](c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O 2356467727 BAXAFRASHXHHPE-UZKOGDIHSA-N 458.551 4.650 0 1 JJAF COc1c(C[C@@H](CC=C(C)C)C(C)(C)O)c(O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1O)O2 2356646594 HZKPSYJYCJZEAD-QRQCRPRQSA-N 456.535 4.804 0 1 JJAF CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@@H]2[C@H]3C(=CCCN12)OC(=C1OC(=O)C(C)=C1OC)[C@H]3C 2356761382 DKECYKRAQGTKGB-YRRWMPFLSA-N 479.617 4.708 0 1 JJAF CC(C)Cc1ccc([C@@H](C)C(=O)OCCCOc2no[n+]([O-])c2Sc2ccccc2)cc1 1908342 UQJQCSMAMIPARR-GOSISDBHSA-N 456.564 4.774 0 1 JJAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1cn(C)c2ccccc12 2498702 VBCDOQYDLIKVGZ-VSGBNLITSA-N 496.586 4.577 0 1 JJAF CN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1 3815480 PQCDARQYKPNDHN-UHFFFAOYSA-N 495.414 4.798 0 1 JJAF CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O 3949526 SSRGVHMXPYHYSL-LBPRGKRZSA-N 450.969 4.597 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208420 VKUSSUNOKBDVMU-KWOQKUFVSA-N 487.358 4.944 0 1 JJAF O=S(=O)(c1ccc(COc2ccc(F)cc2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 26664127 ICUDBNUGOSDNNB-UHFFFAOYSA-N 457.571 4.899 0 1 JJAF COc1ccc(CN2CCC[C@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 28960537 CRVCITSXFARUFK-FQEVSTJZSA-N 470.573 4.628 0 1 JJAF CCCCNC(=N)c1ccc(OCCOCCOc2ccc(C(=N)NCCCC)cc2)cc1 35050053 USPRVGUAXGJGRS-UHFFFAOYSA-N 454.615 4.591 0 1 JJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36184595 QGLWEIVMEWURAD-TVQCSARFSA-N 455.643 4.600 0 1 JJAF O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1N1CCC(c2ccccc2)CC1 40380186 ZELYQBXNENJYKG-HFFNVBOQSA-N 489.397 4.722 0 1 JJAF COc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1C 40891677 XGQOLVMFALBHQN-UHFFFAOYSA-N 499.460 4.644 0 1 JJAF CCC(=O)Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 45254884 ZHZGGZWUGPFQNZ-UHFFFAOYSA-N 488.949 4.909 0 1 JJAF COc1ccc(NC(=S)N2CCC[C@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1 95593850 WTBCVRIMTKMFAG-NRFANRHFSA-N 482.581 4.543 0 1 JJAF COc1ccccc1-c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12 95594589 BJXKJAPQKWRXQG-UHFFFAOYSA-N 456.936 4.501 0 1 JJAF CC1=C[C@@H]2[C@@H](C(C)C)C[C@@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 101898854 DNNHVBUQDMNFSK-KGZKIYMESA-N 452.407 4.664 0 1 JJAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169694932 ZXHVYLALSHYKMP-XZOQPEGZSA-N 460.530 4.685 0 1 JJAF CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C 169700292 IGHZASWXXSVIBG-HXUWFJFHSA-N 491.571 4.526 0 1 JJAF CC(C)[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCCC1 206901383 AEDSMXYBAJVXPL-HSZRJFAPSA-N 492.447 4.723 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 299873647 ACXRWPXTZXAFFW-NKHOYCFXSA-N 461.555 4.575 0 1 JJAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)cc1 299880024 LPTWDSHKKCILOQ-KESTWPANSA-N 475.593 4.585 0 1 JJAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299880458 MHSGJDXAVHLQDN-JTDQPSCISA-N 456.627 4.647 0 1 JJAF COc1cc(-c2nc3cc(I)cnc3[nH]2)cc(Cl)c1OCC(C)C 587046421 TWBMCYUHQONZLV-UHFFFAOYSA-N 457.699 4.926 0 1 JJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc(F)cc1 587169976 LXVSQMQVVAZNOK-LJQANCHMSA-N 465.428 4.669 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccccc32)[C@H]1c1ccc(F)cc1 587326406 BRQSHNWKFZLUTI-IZIIKQMZSA-N 471.406 4.909 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCCCO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336294 NCUFDUSDSPPNBX-ISSICYQNSA-N 473.541 4.705 0 1 JJAF CCOC(=O)c1nocc1[C@@]1(c2ccc3ccccc3c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438040 LUPKOBNHVTUJCG-HRFSGMKKSA-N 455.466 4.704 0 1 JJAF CN(C)/C=C/[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558323 WJXAJEPWKWLQAV-SNQYESRHSA-N 453.441 4.926 0 1 JJAF O=C(O)c1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587605932 BWHGCNOGTBFVIM-LXFBAYGMSA-N 464.429 4.540 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc3c(c2)OCO3)(C(F)(F)F)N1 587707766 WTKXQMLRKFGVOX-DGIBIBHMSA-N 474.248 4.882 0 1 JJAF CCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587775426 RXBVIUPOFBXZJN-FYSMJZIKSA-N 477.418 4.617 0 1 JJAF COCOc1ccccc1[C@@]1(c2ccncc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587777436 HSPLTDVDBNDMMV-NPMXOYFQSA-N 457.343 4.792 0 1 JJAF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587791950 NGZJFIIVTSNSED-ZNZBMKLDSA-N 459.403 4.663 0 1 JJAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1OC 587805314 FSDJUABVYSGQEL-SVLHDBBDSA-N 462.359 4.872 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CC(C)(C)O2)N[C@H](C)Cc2ccc(F)c(Br)c21 587834785 SUVISSDRRPUSRK-VERVWZFWSA-N 450.348 4.944 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(OCc3ccccc3)ccc1Br)NCC2 962919637 BVFCSTAESXRJBV-XMMPIXPASA-N 465.391 4.965 0 1 JJAF Cc1cc(N)c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1Br 963177050 NEJIXPIMUCUCDY-KSSFIOAISA-N 477.708 4.874 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](COCC(F)(F)F)(c2ccccc2)N1 963199007 VMSBQXPAQAENEN-KBXCAEBGSA-N 467.793 4.780 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(C3CC3)nc2)c1 1772587016 DVLPGAUNKHZHII-INIZCTEOSA-N 498.505 4.991 0 1 JJAF CCCNCCc1cn([C@@H](c2ccc(OC)c(OC)c2)c2nc3ccc(CC)cc3s2)nn1 1857635838 INRABIZGWXQCDB-DEOSSOPVSA-N 465.623 4.647 0 1 JJAF COc1cc(NC(=O)/C=C/c2ccccc2)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 1857640157 MHDDDEJBWBZLAI-ZJVMWOEPSA-N 486.568 4.822 0 1 JJAF O=C(CN1CCCCC1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccc(C(F)(F)F)cc1 1857641984 OTTWNVIOVKMEJK-JOCHJYFZSA-N 483.490 4.975 0 1 JJAF Cc1ccc(NC(=O)c2ccc([S@@](C)(=N)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1 1911578108 RACYRRVINGJHFZ-XIFFEERXSA-N 458.547 4.878 0 1 JJAF C[C@@H]1C[C@H]2O[C@@]3(C[C@]4(C)C5=CC[C@@H]6C(C)(C)C(=O)CC[C@]67C[C@]57[C@H](O)C[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O 2356405803 FEZNTNKRQUPIMX-MJCCNSNLSA-N 484.677 4.786 0 1 JJAF C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)N1CCCc2ccccc21 3415129 SXXCEOGPXGCRBQ-QGZVFWFLSA-N 459.550 4.928 0 3 JJAF CCCCN(CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4793674 OEFUPGKBEZGPPY-RRPNLBNLSA-N 474.649 4.717 0 3 JJAF Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 2883301 NHTVWFOIXIARGJ-FXAWDEMLSA-N 458.440 4.511 0 1 JJAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NO[C@@H](CCC(=O)O)C2)cc1 3982738 DDKUBXQGJKJPEX-GMAHTHKFSA-N 494.592 4.722 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4205982 XTBFVMRAFGPVGO-IFMALSPDSA-N 464.368 4.826 0 1 JJAF COc1cc2c(Nc3cccc4c(Cl)coc34)ncnc2cc1OCCCN1CCOCC1 13559417 NARYDJIDKAGQQC-UHFFFAOYSA-N 468.941 4.883 0 1 JJAF CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 13585892 WLJICFBKKABHEJ-UHFFFAOYSA-N 462.765 4.655 0 1 JJAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1 13761480 PLFIEKUAKHVMIM-SANMLTNESA-N 462.523 4.544 0 1 JJAF O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429842 GPZMYTSQUNHRES-ZBFHGGJFSA-N 460.477 4.735 0 1 JJAF biogenic COC(=O)C(C[C@@]1(C)C[C@H]2CC[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 28823749 MYSGDFWHXRUYHX-MZJLILPGSA-N 451.648 4.750 0 1 JJAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CC(c3ccccc3)(c3ccccc3)C[C@@H]2C1 29462375 FKDOUOQXDBGJMU-VXKWHMMOSA-N 476.020 4.884 0 1 JJAF NC(=O)c1cnc2ccc(S(=O)(=O)c3ccccc3)cc2c1Nc1ccc2ncsc2c1 45325001 RAGBNJQZNHUKTQ-UHFFFAOYSA-N 460.540 4.520 0 1 JJAF O=C(CSc1nc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)n[nH]1)c1ccccc1 49020094 ZDWKJCPKOBXYNN-UHFFFAOYSA-N 469.975 4.933 0 1 JJAF CCOC(=O)C1=C(C)N[C@H](SC)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 64548912 CSXPLVQJNCSUSM-VWNXMTODSA-N 469.010 4.910 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82188012 HJPIWGZZMOMSSP-YKSBVNFPSA-N 498.631 4.980 0 1 JJAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(Cl)cc2s1 95582482 OBEVKCGNAKBNDO-UHFFFAOYSA-N 487.031 4.875 0 1 JJAF Cn1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F 95585497 DNSMXBCPGHLWHS-UHFFFAOYSA-N 478.958 4.853 0 1 JJAF O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1 95593255 ADUCABZHOQVMAT-IFMALSPDSA-N 453.970 4.952 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 95867896 QYNZWUQEWSOVAR-XMMPIXPASA-N 492.595 4.640 0 1 JJAF CC(=O)CN1[C@H]2CC[C@H]1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2 101299414 MSOLGELMDCJXDT-SFTDATJTSA-N 477.572 4.634 0 1 JJAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)o3)cc2F)CC1 103226284 DFIXOHHDSXMFPY-XMMPIXPASA-N 479.600 4.731 0 1 JJAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(NC2CCCCC2)n1 103291691 OMRWOPGGPFCPNT-NBVRZTHBSA-N 465.472 4.979 0 1 JJAF COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc(OC)c(OC)cc2OC)C[C@@H]1C 104108297 DURUDQQXFQXIRH-DFTDMARZSA-N 452.507 4.593 0 1 JJAF CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc(Cl)c1O 104111993 UYKFKSDNNIVLPF-CCMJGWDWSA-N 491.968 4.849 0 1 JJAF COc1ccc(Nc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1 113154503 YCUCXAGZUOMXSI-UHFFFAOYSA-N 454.494 4.623 0 1 JJAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CC(F)(F)C1)NCC2 114978464 KRCRHPOVSYWUOI-QFIPXVFZSA-N 499.023 4.602 0 1 JJAF Cc1csc2c(Nc3n[nH]c4c3CN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)C4(C)C)ncnc12 117601721 ANIFSVBBSHDEEE-WBVHZDCISA-N 459.579 4.783 0 1 JJAF C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 118626179 OBVGUGMMQRPNKS-UHFFFAOYSA-N 450.502 4.967 0 1 JJAF CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1 165309620 KAEZOVLEAHIZGN-QHCPKHFHSA-N 465.491 4.742 0 1 JJAF Cc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c1OCCC2(C)C 169702655 GPPPCEDIJCYKEC-UHFFFAOYSA-N 464.562 4.745 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C[C@@H]2CCCC[C@H]21 586958818 IRISDADOMUBZLI-VHSSKADRSA-N 461.490 4.579 0 1 JJAF Cc1nc2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2cc1Br 587006751 OEVBVZLHZNOFKL-UHFFFAOYSA-N 474.156 4.668 0 1 JJAF O=C1CCc2cc3nc(CC45C[C@@H]6C[C@H](C4)CC(n4ncc(Cl)c(Cl)c4=O)(C6)C5)[nH]c3cc2N1 587087753 GELJCGOQYQMDAG-RJWDCALYSA-N 498.414 4.849 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3ccccc32)[C@@H]1c1ccc(F)cc1 587326409 BRQSHNWKFZLUTI-ZYKOEDHHSA-N 471.406 4.909 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(CCCC(=O)O)cc1)(c1ccccc1C(=O)O)O2 587408169 NJCWSVKLPQFBHO-MHZLTWQESA-N 459.498 4.592 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)[C@H](c1ccc(OC)c(OC)c1)O2 587452562 FADZSWRTSVBEHV-IEXUNWISSA-N 486.520 4.778 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Br)c(Cl)cc12 587547683 QVGDCRHAAGUZEJ-DYESRHJHSA-N 472.678 4.617 0 1 JJAF O=C(O)CSC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605456 CQEOFBGEVMRQHG-NZQKXSOJSA-N 456.903 4.721 0 1 JJAF Oc1c(-c2ccc(I)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622276 HXYRKLPQTGFWPI-UHFFFAOYSA-N 454.065 4.784 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1Br 587677822 MBVKUNICHNCWIR-LZVRBXCZSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(I)ccc2N)N1 587740512 XQKZXNWMANTCAL-XYZCENFISA-N 475.143 4.573 0 1 JJAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCC(=O)O 587793547 NNUSVJGJSWHXMA-XMHCIUCPSA-N 466.347 4.638 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587802838 VIXXZKGJJYCDDV-JLCFBVMHSA-N 450.348 4.718 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(OCC3OCCO3)cc2)(C2CCC2)N1 587831935 JARBUMALUNEIEW-OWJWWREXSA-N 476.386 4.918 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(S)nc3ccccc23)(c2nccn2C)N1 587843245 HRLJGJUNEKBAQH-ZLOXQWCVSA-N 483.410 4.985 0 1 JJAF CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167181 DPHFFJQJROVMNI-PLJZOMQZSA-N 488.934 4.938 0 1 JJAF COc1ccccc1[C@]1(CCc2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963507002 GZGLNEJVCPAWRD-LVXARBLLSA-N 451.950 4.838 0 1 JJAF CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)ccc(OC)c5F)ccc34)cc2)CC1 1772579680 ZWLKTTFAHIPECV-UHFFFAOYSA-N 491.542 4.911 0 1 JJAF CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1 1857554045 XZWVSTWGJUAENP-UHFFFAOYSA-N 489.580 4.518 0 1 JJAF COc1ccc(-c2c(C)[nH]c3c(N4CCC(F)(F)CC4)c(-c4ccccc4)nn3c2=O)cc1 1857586899 APMHRXFENLBBRL-UHFFFAOYSA-N 450.489 4.909 0 1 JJAF CN(CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1 1857603872 ZBJFQKIXHVOAPU-UHFFFAOYSA-N 452.782 4.880 0 1 JJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccc(F)c3)cc2)cc1 1857648401 IKKTYHVOFCDTIW-UHFFFAOYSA-N 482.577 4.717 0 1 JJAF C[C@H]1Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc(F)cc3)=NN2C1=O 1857746305 RRPLKADOHAHONW-JDNHERCYSA-N 468.120 4.809 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CC4CCCC4)[C@@H]4CCC[C@H]([C@@H]2[C@@H]1C)N34 2356296932 OJVAXCZZJCLVTI-OCKANQOQSA-N 469.622 4.942 0 1 JJAF CCCC[C@H](O)[C@@H](O)C=CC(CCc1ccccc1)=C(CCCCCCCC(=O)O)C[C@@H](O)CO 2356366103 AEGUUWFVYSPNRA-PKTNWEFCSA-N 490.681 4.943 0 1 JJAF O=C(C=Cc1[nH]cc(Br)c1Br)NC=Cc1ccc(O)c(Br)c1 2356533685 OVZGPKIJVAPODE-UHFFFAOYSA-N 490.977 4.808 0 1 JJAF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3OC(C)=O 2356671121 OMMPWAYKPXWRDV-CDMDWRSXSA-N 460.611 4.524 0 1 JJAF CCCCc1ccc(CCc2ccc(O)c(OC[C@H](NC)c3cc([C@@H](C)CNC[C@@H](C)O)c[nH]3)c2)o1 2356773736 HMCDCUVKAXBLJW-ISCCLHIJSA-N 497.680 4.855 0 1 JJAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356789480 DIYFUBPHASXDBC-SNXKHTJPSA-N 474.726 4.793 0 1 JJAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NC2CCCC2)C1 61921008 HKEGEFNCCFJYEL-JOCHJYFZSA-N 481.681 4.924 0 3 JJAF CN(CCc1ccccc1)[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccnc2ccccc12 72138131 KEPQPLFRDAJPDG-MHZLTWQESA-N 453.542 4.860 0 3 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2)cc1OC 772535 WZKAYDHYHYETCM-NOZRDPDXSA-N 464.949 4.808 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2ccccc2F)cc1 4075638 DYVKQWNAXYBFFS-VPUSJEBWSA-N 475.564 4.741 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4081670 GICJAGOPEXUXJM-JBRSBNLGSA-N 464.949 4.680 0 1 JJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2OC)c1 4209205 LTVHFEMELGNAPH-AHWVRZQESA-N 494.975 4.817 0 1 JJAF COc1cccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc12 13538369 VHARWWYISHLWGD-UHFFFAOYSA-N 455.518 4.785 0 1 JJAF COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc23)cc1 16031539 WUQRLUHFGSNDCI-OAHLLOKOSA-N 453.491 4.596 0 1 JJAF biogenic O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1 28569052 QHFGJWHNWJVSNC-CLJLJLNGSA-N 473.661 4.918 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1 28822939 OPBNSJMHMQWJBI-BJKOFHAPSA-N 474.992 4.803 0 1 JJAF Cc1cccc(C)c1C(=O)N1CCC(N2CCC(CNC(=O)C3CC3)(Cc3ccccc3)CC2)CC1 40895462 JVLHJCASAXPVIS-UHFFFAOYSA-N 487.688 4.759 0 1 JJAF CCCCCCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCN(CCc3ccccc3)CC2)N1 45168701 DFUKALGWOAFNKR-HHHXNRCGSA-N 472.677 4.913 0 1 JJAF Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 87613039 RZHVRRLMVIDVJK-OAQYLSRUSA-N 453.974 4.642 0 1 JJAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(Nc1nc(Cl)nc3ccccc13)=NC2 96172424 SLQLEIUDBHIEQG-DYESRHJHSA-N 472.980 4.764 0 1 JJAF O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1 114602895 MCYLXTMEEBXVDF-UHFFFAOYSA-N 467.566 4.668 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1OC)CC2 143985549 YJKPHGXPVRZDBF-UHFFFAOYSA-N 492.547 4.795 0 1 JJAF O=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1 169349757 HMUXJMNACRLQLH-UHFFFAOYSA-N 473.476 4.836 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169695218 VTCGDJQFSWDBMP-DNQXCXABSA-N 474.557 4.595 0 1 JJAF CC(=O)N(C)c1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695401 OJUPVJMMWHZIIR-DNQXCXABSA-N 474.582 4.896 0 1 JJAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cccs2)cc1 169696861 NIUCMAZZRREORL-OAQYLSRUSA-N 460.559 4.562 0 1 JJAF COc1ccccc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N([C@H]1CCC(=O)N(C)C1)C2=O 169705521 OEJMHTJNVDZAGG-YADARESESA-N 493.007 4.959 0 1 JJAF Cc1c(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cnn1C 169710598 HXEOPVBFWPCSNC-OAQYLSRUSA-N 496.614 4.522 0 1 JJAF O=C(Nc1ccccc1-c1ccsc1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724928 FWDKXQLLNMDCKP-IRLDBZIGSA-N 472.570 4.860 0 1 JJAF O=C(O)C[C@H]1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)OC1 200147936 LFHXTDBDALXSLW-OAHLLOKOSA-N 474.483 4.884 0 1 JJAF c1cc2nc(-c3ccc(-c4ccc5cc(C6=NCCCN6)oc5c4)cc3)cn2cc1C1=NCCCN1 204894652 UNJKQFWTTRSRKJ-UHFFFAOYSA-N 474.568 4.894 0 1 JJAF C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC=C2CC4=CC[C@H](O)C(C)(C)[C@@H]4CC=C2[C@]1(C)[C@H]3O 238772201 NCIXQRWCRJCZCC-PSBASBDHSA-N 484.677 4.664 0 1 JJAF C[C@H]([C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(C)C(=O)C[C@H](CC(=O)O)C(=O)O 253695133 MKPPODPKGOWVRL-WIBUTAKZSA-N 466.361 4.732 0 1 JJAF O=C(Cn1c(CCNC(=O)c2ccccc2)nc2cc(Cl)ccc21)Nc1ccc2c(c1)CCC2 299827116 GCYGAAKLNXIIIY-UHFFFAOYSA-N 472.976 4.790 0 1 JJAF O=[S@@](CCCc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586958040 CHCWCGBGJJWPDR-QHCPKHFHSA-N 477.609 4.877 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)C[C@@H]2CCCC[C@H]21 586961132 PTQYQAVGRDGMBK-VUCTXSBTSA-N 451.379 4.959 0 1 JJAF COC(=O)c1cc2nc(-c3cc(Br)c(Br)n3C(C)C)[nH]c2cc1OC 587005275 QRTNHQIVGGEAMC-UHFFFAOYSA-N 471.149 4.933 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3csc(CNC(=O)OC(C)(C)C)n3)nc2c1 587014561 SVQSMIPYFDXOQX-UHFFFAOYSA-N 481.372 4.650 0 1 JJAF COc1ccc(-c2nnc(-c3ccc4nc([C@]5(N)CCc6cc(OC)ccc6C5)[nH]c4c3)o2)cc1 587247663 WOYITRXURVHWKY-MHZLTWQESA-N 467.529 4.640 0 1 JJAF COc1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1 587331735 FIOJWKSMDWNGFR-AZGAKELHSA-N 465.477 4.695 0 1 JJAF Cc1c(O)cc2c(c1O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C1=C(O2)[C@@H](O)Oc2ccccc21 587536710 VXVNFFZSZOOSPR-URLMMPGGSA-N 484.504 4.660 0 1 JJAF O=C(Nc1cccc(C(F)(F)F)c1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658657 RICLZNMXHNBHCS-UHFFFAOYSA-N 455.367 4.500 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N)oc3ccc(Br)cc3c2=O)N1 587683629 OGJYZEAAGDLGCD-CQLKUDPESA-N 482.147 4.663 0 1 JJAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587725906 SSKRJNODJZPGEH-ZAMGYDSWSA-N 481.356 4.903 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587761628 BLJGQYYEKJRBKF-NPMABZOXSA-N 472.358 4.774 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1COc1ccc(CC(=O)O)cc12 587833684 HKDKGFUATHHCSG-HWRSSNJWSA-N 482.349 4.934 0 1 JJAF Cc1ccc([C@]2(C[C@H](C(=O)O)N3CCCC3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962633425 LUVQHJRWJYTJSS-BHYWQNONSA-N 495.667 4.925 0 1 JJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2c[nH]c3cnc(OCc4ccccc4)cc23)N1 962698667 NOWGBULUQQKVPE-OFNKIYASSA-N 485.437 4.988 0 1 JJAF COC(=O)c1cc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)co1 962706842 LXYJTTPCNCVCDQ-QFIPXVFZSA-N 489.446 4.890 0 1 JJAF CCOC(=O)c1ccccc1[C@@H]1CCC[C@@]2(C1)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962969344 QHVHSSIMWHYWPL-HSXVRECUSA-N 463.908 4.947 0 1 JJAF CCOC(=O)[C@]1(c2c(-c3ccccc3)nc3ccccn23)NCCc2cc3cccc(OC)c3nc21 963059293 QLUPVAZKTVGCKH-LJAQVGFWSA-N 478.552 4.511 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12CCc1cc(F)cc(F)c12 963072053 YSTASRCWTOSVPE-IZVMNLJQSA-N 498.526 4.633 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(CCN(CCc3ccccc3)C[C@H]1C)N(C(=O)c1ccccc1N)CC2 963145688 UYGWPVOERMKLBT-UVDDSOTQSA-N 499.655 4.764 0 1 JJAF NCCc1ccc([C@@]2(c3ccsc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)s1 963170279 JAVHHDVBYMXTLM-MGPUTAFESA-N 486.968 4.874 0 1 JJAF O=C(O)CCCC[C@@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963223319 AEPJVNOXNLIKJF-LSYYVWMOSA-N 454.526 4.876 0 1 JJAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cc(Cl)ccc3C)o2)[C@H]1NC(C)=O 1857547055 ZQWLVGDHBJRKMV-ICDZXHCJSA-N 489.012 4.860 0 1 JJAF COc1ccc(OCCCn2cc(CN3CCC4(CC3)OCCCO4)c3ccc(OC)cc32)cc1 1857631974 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COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4cc(C)ccc4n3)cc2)CC1 28711417 KAURFNYKOIEFHA-UHFFFAOYSA-N 456.590 4.909 0 1 JJAF O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccoc2)cc1F 28979505 OEIJIKCMFFYDAT-JOCHJYFZSA-N 484.936 4.976 0 1 JJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1 34631870 GZAFXIZAXLELIO-XIFUISQJSA-N 482.690 4.696 0 1 JJAF CN(CCc1ccccc1)C(=O)Cc1ccc(OCCOc2ccc(CCCC(=O)O)cc2)cc1 40873594 XNKOSNVJRISMCL-UHFFFAOYSA-N 475.585 4.795 0 1 JJAF CN1CCN(c2cccc(N(CC3CCCC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1 58583644 SDPZJMZIVPDJDR-UHFFFAOYSA-N 463.647 4.977 0 1 JJAF COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H](OC(C)=O)[C@H](C)[C@H](C)C2 85832733 NPBDBEAGECVQJG-VJBOLBCHSA-N 460.523 4.535 0 1 JJAF COc1cccc(-c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)c1 95597844 SKYKAWFNGWEZSF-UHFFFAOYSA-N 456.936 4.501 0 1 JJAF c1ccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7ccccc7)nn56)n4)nnc3s2)cc1 96930294 UHOALSFYIMQEJD-UHFFFAOYSA-N 479.554 4.748 0 1 JJAF O=[S@@](Cc1nc(OCC(F)(F)F)c2c3c(sc2n1)CCCC3)c1nc2ccccc2[nH]1 98085723 BTBFGCOWWLPTQG-WJOKGBTCSA-N 466.510 4.695 0 1 JJAF NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F 103234471 JZZMIIKXHPHJJK-UHFFFAOYSA-N 493.182 4.959 0 1 JJAF O=C(CSc1nc2nncc-2c(O)n1-c1ccc(Cl)cc1)c1ccc(Br)cc1 103951773 YTIZGAPZVPWHOO-UHFFFAOYSA-N 475.755 4.864 0 1 JJAF CCCc1cc2c(cc1N1CCN(CCCCO)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114802343 YXDMAJVYGWERFQ-UHFFFAOYSA-N 484.644 4.757 0 1 JJAF CC1(C)CCC[C@@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)C1 169309288 DUHXDQPGUINDGD-GOSISDBHSA-N 456.598 4.669 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2cc(Cl)ccc2Cl)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720853 URIQQAITZKQZMQ-GOTSBHOMSA-N 486.378 4.989 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)[C@@](C)(CO)[C@H]2CC4)O1 257435431 HJQFQTJAYYPCLS-QCOQNYLISA-N 472.666 4.775 0 1 JJAF endogenous,in-man COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(C(F)(F)F)cc1 261187978 YCSDPZFIQICURW-SFHVURJKSA-N 462.399 4.861 0 1 JJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 586941342 SFLVJWMOPNWKAN-SREVYHEPSA-N 490.301 4.623 0 1 JJAF O=[S@](CCCc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586958037 CHCWCGBGJJWPDR-HSZRJFAPSA-N 477.609 4.877 0 1 JJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cncc(Br)c3[nH]2)c1 587050560 YCKXVJUCQYSHAF-VOTSOKGWSA-N 462.735 4.764 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1 587088161 JSZZMCJMAFYCFR-AWEZNQCLSA-N 452.914 4.767 0 1 JJAF Cc1csc([C@](O)(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)C(F)(F)F)n1 587094395 RFJMJEBIZYOMGZ-MRXNPFEDSA-N 464.307 4.870 0 1 JJAF COC(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1OC 587120068 PRCSQKVEHCUKKA-UHFFFAOYSA-N 467.407 4.754 0 1 JJAF O=C(CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)Nc1cccc(F)c1 587164204 ZTYMTWUYRQATOQ-UHFFFAOYSA-N 472.929 4.728 0 1 JJAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587183105 VKWGDEIVVCXLGR-CQSZACIVSA-N 458.303 4.861 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587183334 XIRNXHAIHZVYNN-ZETCQYMHSA-N 454.621 4.954 0 1 JJAF O=C(NCCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)OCc1ccccc1 587228250 KWNUIIYBZPOYAX-UHFFFAOYSA-N 458.234 4.693 0 1 JJAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587530074 AUFCICMLOFFXAJ-IZLXSDGUSA-N 472.493 4.706 0 1 JJAF CCc1cc(Br)cc2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548483 UTCOCHKQHBMGLJ-MBSDFSHPSA-N 466.287 4.526 0 1 JJAF COc1ccc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587724128 ZNOOQOSJKFYCPB-WIUDPPPLSA-N 472.301 4.873 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(O)ccc2I)N1 587737749 HDYFESXBRGVUHJ-PWJLMRLQSA-N 462.100 4.522 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)ccc2I)N1 587740525 XTJYWKKUEXFWIZ-BCTVWOGZSA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(=O)O)cc2)(c2cccc(O)c2)N1 587826331 AHGXGLJZSUZTEN-JCQPUDPBSA-N 456.311 4.818 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@]2(CC(=O)O)c1ccccc1 587826536 HWIRHJQJUJSAQA-WIDSHULWSA-N 494.360 4.975 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(OCC3OCCO3)cc2)(C2CCC2)N1 587831939 JARBUMALUNEIEW-OYLFLEFRSA-N 476.386 4.918 0 1 JJAF Cc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cccc(O)c1C2=O 587835755 XXJRQLCGNPRMBQ-OIRASMEMSA-N 468.322 4.678 0 1 JJAF COc1cc(C)ccc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587926201 VAJXJXRGAODWCN-UHFFFAOYSA-N 483.616 4.589 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(F)cc21 962698965 DJKPSAUOHAIEQN-MBSDFSHPSA-N 498.448 4.971 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ncco1)c1cc(Cl)ccc1Cl 963152166 UNODGYLTMATESO-BTYIYWSLSA-N 496.372 4.976 0 1 JJAF C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C 1772589743 PTQHISKEIJIXFW-FFNVLFJQSA-N 490.725 4.650 0 1 JJAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1c1ccc(OC(F)F)c(Cl)c1 1772624633 ZINNJNWQBUSWGG-QXAKKESOSA-N 454.876 4.580 0 1 JJAF CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1 1857534596 ANGUVPSJNSWBFO-UHFFFAOYSA-N 484.569 4.814 0 1 JJAF CO[C@H](C)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857591696 XDSSXYGDQYHGBX-MRXNPFEDSA-N 468.579 4.641 0 1 JJAF COc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cn2)cc1 1857597565 DLQGJSJCKSEPHH-UHFFFAOYSA-N 482.949 4.587 0 1 JJAF CCS[C@@H]1C[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857618036 NLBDIHYGRVWJRM-HSALFYBXSA-N 498.464 4.716 0 1 JJAF CCCNCCc1cn([C@H](c2ccc(OC)c(OC)c2)c2nc3ccc(CC)cc3s2)nn1 1857635839 INRABIZGWXQCDB-XMMPIXPASA-N 465.623 4.647 0 1 JJAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(NC(=O)c2ccc(C)cc2)cc1 1857759845 PTIZZSUBFQUCEG-DEOSSOPVSA-N 455.514 4.576 0 1 JJAF CCCN(C(=O)Nc1ccccc1F)[C@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857774962 MWKFWNIMMLXZPT-SFHVURJKSA-N 482.581 4.816 0 1 JJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@@H](CCO)C2)OC(C)=O)ccc1O 2356609509 CYSCTIIZVHQUBK-QSHYMPABSA-N 464.599 4.556 0 1 JJAF CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO 13657006 SKAYPNWMCINWIB-PQNGQFLHSA-N 474.395 4.515 0 3 JJAF CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95568152 UNEMQHAZEIYZRT-BTYSJIOQSA-N 476.617 4.968 0 3 JJAF CCCCCCSc1nc(=O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1-c1ccccc1 100506638 FTZDPGCAALVKNM-OAQYLSRUSA-N 496.585 4.888 0 3 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCc2ccccc2N)cc1 770261 VQLMVAPGLIHEKZ-LADGPHEKSA-N 466.944 4.536 0 1 JJAF COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)[C@](O)(c3ccc(Cl)cc3)C2)cc1 5807971 RWMSKHGRJXBBCW-XMMPIXPASA-N 471.340 4.863 0 1 JJAF CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@@H]3CC=CC[C@H]3C2=O)cc1 13474158 OVLZKANHBRXYRB-FGZHOGPDSA-N 462.546 4.994 0 1 JJAF COc1ccccc1[C@H](CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 28520673 VOASLAVXWXEXCG-DEOSSOPVSA-N 454.590 4.647 0 1 JJAF 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WNOXTRKBDDGWQJ-QZTJIDSGSA-N 473.398 4.838 0 1 JJAF CCOC(=O)c1ccc(-c2ccccc2)cc1O[C@H]1CC[C@H]2CN[C@H](C(=O)OCC)C[C@H]2C1 96939261 VMBQQJFHMZJRRN-KHUIQGCPSA-N 451.563 4.619 0 1 JJAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC(c3ccccc3)(c3ccccc3)CC1)C(=O)C2 100043766 RUAKAZIVMTZJIV-WNCULLNHSA-N 451.632 4.794 0 1 JJAF O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4ccccc4)CC3)n2)c2ccccc2o1 103219509 LYZUTKTVAJVODB-UHFFFAOYSA-N 492.539 4.841 0 1 JJAF CCO/C(O)=C1/C(C)=Nc2nc(SCc3ccc(C(=O)O)cc3)nn2[C@H]1c1ccc(F)cc1 104060355 FVAXZHQGEGTPQX-UQNFDQQLSA-N 468.510 4.909 0 1 JJAF CC(=O)N1CCN(c2ccc(NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)cc2)CC1 114710869 ZPXGPMOMLBXKRA-UHFFFAOYSA-N 465.623 4.832 0 1 JJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1(C)CCCCC1 118604914 OBLCBKYGKJXTEK-HZPDHXFCSA-N 460.562 4.636 0 1 JJAF COc1ccc([C@@]2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4C[C@@H](O)CO)CC2(C)C)cc1 141363766 PHOBEWKRVYAPEY-LYZGTLIUSA-N 464.606 4.607 0 1 JJAF CCCc1ccc(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148581056 LDTJXHDBRQQLBG-OAQYLSRUSA-N 472.557 4.852 0 1 JJAF CC1(C)Oc2[nH]c3ccccc3c(=O)c2[C@@H]2C[C@]3(C)C[C@H](c4c(c5ccccc5[nH]c4=O)O3)[C@H]21 157513022 PDTPVSFGTXWHTM-GPKZTFDHSA-N 454.526 4.969 0 1 JJAF COc1ncc2ncnc(Nc3cc(NC(=O)c4ccc(OC)c(C(F)(F)F)c4)ccc3C)c2n1 166184835 IJHURLHTQHEDOF-UHFFFAOYSA-N 484.438 4.760 0 1 JJAF O=C1[C@H]([C@H](O)c2ccc3c(c2)OC[C@@H](COCc2ccccc2)O3)CCCN1Cc1ccccc1 169314415 VGVJQUDHKULQQJ-CERRFVOPSA-N 473.569 4.515 0 1 JJAF O=C(N[C@@H](CCO)C1CC1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710625 CZTIDWZWCCSVHA-SFTDATJTSA-N 450.560 4.893 0 1 JJAF O=C(c1cccs1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccc(Cl)cc1 195400694 RILDURXAWLMKTN-FDFHNCONSA-N 482.968 4.989 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(C(F)(F)F)c4)ncnc3cc2OC)CC1 201598970 USGHNIVIMGBDLF-UHFFFAOYSA-N 472.467 4.957 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ccc(-c3nnc(CO)o3)cc2Cl)CC1 205062631 ADYQLIPXADDJJI-UHFFFAOYSA-N 479.846 4.617 0 1 JJAF COc1cccc(C)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)CC2)c(C)o1 205191060 LVZAQEQPJOFQSF-OYRHEFFESA-N 496.696 4.663 0 1 JJAF COC(=O)c1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1 224590254 RUGYMLFANZZTDM-DEOSSOPVSA-N 495.478 4.687 0 1 JJAF CC[C@H](C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 253637670 IZLUVSQTZJGTNY-NXAXGWFDSA-N 452.639 4.861 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 299887221 YLWTYJRNULDKMW-ZHUQFMPJSA-N 497.792 4.857 0 1 JJAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 586917991 VQBVLZDBWCKLNO-VOJFVSQTSA-N 465.145 4.699 0 1 JJAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2c(Br)cnc(Br)c2[nH]1 586963087 JUXRFUSSIVSSRN-MRVPVSSYSA-N 459.167 4.530 0 1 JJAF Cc1cnc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2c1 587011862 UQMIOBOVFGRYNV-JRXORCGPSA-N 475.974 4.896 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4nc(-c5ccsc5)oc4C)[nH]c3c2)cc1 587026586 GBJPGFPPMJGJMP-UHFFFAOYSA-N 480.571 4.988 0 1 JJAF Ic1cccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587029060 GRBSFVPUJHYZPW-UHFFFAOYSA-N 457.300 4.689 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120230 DKHCKAHNTVZMLS-UHFFFAOYSA-N 471.155 4.930 0 1 JJAF O=C(Nc1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1)c1ccc(F)cc1 587162710 IEWURVFHWIWNAK-UHFFFAOYSA-N 463.412 4.915 0 1 JJAF CN(C)CCOc1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587170733 HJODVGWETUOASX-UHFFFAOYSA-N 488.972 4.764 0 1 JJAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587331694 FEQRKHLXCHOYEZ-AOYPEHQESA-N 465.477 4.695 0 1 JJAF Cc1ccc([C@]2(c3c(N)nc4n3CCC4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587332762 BBFJWUGJJXCHGN-YWEHKCAJSA-N 469.516 4.867 0 1 JJAF CC(=O)Nc1ccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587340641 VKGBKVBQUIQNQQ-KSSDPHPASA-N 460.505 4.819 0 1 JJAF CC(=O)Nc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587542950 ZIVVXBSKVSRQIW-NZQKXSOJSA-N 468.303 4.990 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)cccc1I 587569035 JUOLMATVXZUTFK-FXAWDEMLSA-N 462.214 4.839 0 1 JJAF COCOc1ccc([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587586300 KEQMDAYHXFQVJM-SQHAQQRYSA-N 455.466 4.675 0 1 JJAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587705847 NSSGYERDLXNBGZ-MGNBDDOMSA-N 462.285 4.678 0 1 JJAF COc1ccc(CN2C(=O)C[C@@]3(C=C2C)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1OC 587762390 YHWNJEOSWWTJPQ-LFPIHBKWSA-N 489.385 4.671 0 1 JJAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587832980 LQPFYDIYTGKDOR-OECQAKIHSA-N 478.402 4.529 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccc(Cl)cc4Cl)[C@H]3C2)n1C 653717846 LJXBPSXSJHVHOV-KXBFYZLASA-N 493.464 4.778 0 1 JJAF COc1cccc([C@]2([C@H]3CC[C@@H](C(=O)O)CC3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962632100 ORIXJGDCOOCIBK-LLARTLIRSA-N 453.579 4.723 0 1 JJAF COc1ccc(Br)nc1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962641628 OOEBOJKFFABANS-YADARESESA-N 450.380 4.689 0 1 JJAF 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COc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2Cc2cccs2)cc1 61923779 LTYXGNHXKMKEOW-UBFVSLLYSA-N 464.566 4.704 0 3 JJAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 776813 NQKSYVNNXHRRGK-JTHBVZDNSA-N 469.626 4.660 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccccc2)C1 4056044 XBVOKQZGXCWMET-URVUXULASA-N 469.969 4.557 0 1 JJAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4310296 PQQHKOUAUCIZIA-ZCYQVOJMSA-N 480.948 4.644 0 1 JJAF COc1ccc([C@H](O)CNCCc2c[nH]c3ccc(Br)cc23)cc1Br 13385564 IAVFUFSZGXLMGT-GOSISDBHSA-N 468.189 4.567 0 1 JJAF biogenic CC(=O)NCCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1 13588179 PDLBTPKSQYCOOT-UHFFFAOYSA-N 456.575 4.809 0 1 JJAF Cc1ccc(C[C@H]2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc1 13834011 QCQWYTORWOYABP-ZBEUAWRESA-N 478.564 4.582 0 1 JJAF CC[C@@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F 13986660 XSSYYHQNXNHAIK-CQSZACIVSA-N 467.867 4.547 0 1 JJAF c1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1 22938660 JZFUGVVDFKRRDX-UHFFFAOYSA-N 454.618 4.919 0 1 JJAF O=C(Nc1cccc(Cl)c1N1CCN(Cc2ccco2)CC1)c1ccc(Br)o1 62241847 RSBSYGXBCWDUEI-UHFFFAOYSA-N 464.747 4.863 0 1 JJAF C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)c2[nH]ncc2C(=O)O1 72175909 ACFUHZUKEFYVFX-MJGOQNOKSA-N 478.586 4.696 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2cnc3c(c2)C=CC(C)(C)O3)C2CCCCC2)cc1OC 73221943 CQRJFUWBURSJNC-UHFFFAOYSA-N 472.607 4.807 0 1 JJAF CCCCOCCCNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(C)C 82082024 ARGRFCVSOUHIEQ-IBGZPJMESA-N 452.020 4.541 0 1 JJAF CCOC(=O)C1CCN(c2nc(NCCc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1 82128610 JZXYOSPBRORRGU-UHFFFAOYSA-N 499.011 4.735 0 1 JJAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 82173675 CXSUNVHGYLHRCL-RSXGOPAZSA-N 493.648 4.573 0 1 JJAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)C[C@H](Cc1ccccc1)N2 82205456 RFIBEBMAGBSVHJ-QHCPKHFHSA-N 478.637 4.536 0 1 JJAF COc1ccc(-c2nc(C(=O)NCc3ccccc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12 84603475 BZCNNIGZRWTXTC-UHFFFAOYSA-N 490.869 4.959 0 1 JJAF CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C#N)C4)c4ncnc(N)c34)c2)cc1 95580306 KBQSLBVBVPVHBT-JOCHJYFZSA-N 480.576 4.569 0 1 JJAF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2c[nH]cn2)c2cccc(NC(C)=O)c2)cc1 101014922 WVBJPZMHENFGRA-KAYWLYCHSA-N 483.616 4.747 0 1 JJAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(F)cc1 101396479 YIGUCTLNPLDYPG-GEIIOTBESA-N 498.598 4.721 0 1 JJAF O=c1[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(=O)n1CCO 101598338 UPMSVRVKFZUGNY-MXVIHJGJSA-N 472.507 4.580 0 1 JJAF Cc1cc(C(F)(F)F)ccc1[C@@]12C[C@H]1CN(CCCSc1nnc(-c3ocnc3C)n1C)C2 101636314 KFCVKULFYARZLT-HTAPYJJXSA-N 477.556 4.861 0 1 JJAF O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1 103298288 KZCATALIKGTHNO-AULYBMBSSA-N 476.411 4.505 0 1 JJAF Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3cccnn3)CC2)c1 144406211 VEENWAAOZXOPPG-UHFFFAOYSA-N 466.376 4.792 0 1 JJAF COCC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCOCC2)c2c(-c3ccccc3)csc2n1 146560187 WCFXWUBWZVTGJK-CTXDPNEZSA-N 450.608 4.589 0 1 JJAF NC(=O)n1cc(NC(=O)N2CCC[C@H]2CNc2cccc(OC(F)(F)F)c2)c2ccccc21 148220521 YKPVOMYRKFRPSB-HNNXBMFYSA-N 461.444 4.575 0 1 JJAF Cc1cccnc1-c1cc(N2CCC(C(=O)N3CCc4c(c(C(C)C)nn4C)C3)CC2)ncc1Cl 166317739 IGUKANISNAZKPA-UHFFFAOYSA-N 493.055 4.764 0 1 JJAF CC1(C)CCC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)C1 169309289 DUHXDQPGUINDGD-SFHVURJKSA-N 456.598 4.669 0 1 JJAF CC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1 200020553 AWMGNSUDNTWRGI-LJQANCHMSA-N 499.036 4.926 0 1 JJAF COc1cc(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)ccc2OC)ccc1Cl 261086604 CSOCAGXGPAPKSH-SFHVURJKSA-N 458.873 4.504 0 1 JJAF C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]13C 299809814 YNKJSQIXVXWFBK-GHGUDMECSA-N 488.709 4.811 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 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486.410 4.941 0 1 JJAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327106 DYKMRSJHWVSLTD-JTHBVZDNSA-N 494.462 4.849 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352442 OILGTZFRPQQSOD-RSXGOPAZSA-N 450.462 4.748 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(O)cc1OC(=O)[C@H]2c1ccccc1 587609160 MMFLEDSVYLWIJU-NYULUDCUSA-N 466.445 4.658 0 1 JJAF Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655516 KZZWYFQYSGNOIH-GFCCVEGCSA-N 462.378 4.767 0 1 JJAF O=C(c1ccc(Cn2cc(Cl)cn2)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656303 FOHUKUJMNJGOAJ-UHFFFAOYSA-N 458.880 4.789 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(I)ccc2F)N1 587738333 MYWPAJSJTTYUOK-PWJLMRLQSA-N 464.091 4.956 0 1 JJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587791589 FUGRZCBXRAJRRY-LRTDBIEQSA-N 467.342 4.936 0 1 JJAF COC(=O)c1ccccc1[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804167 CPUFUJDMEFEUGT-BSEYFRJRSA-N 470.338 4.907 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@@]2(CC(=O)O)c1ccccc1 587826538 HWIRHJQJUJSAQA-ZDEBZOIISA-N 494.360 4.975 0 1 JJAF Cc1cc2ccccn2c1[C@]1(C(F)(F)F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963135756 FYFNHYBCPDWXHA-QVKFZJNVSA-N 481.496 4.757 0 1 JJAF C[C@]1(c2ccc(-n3cccn3)c(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174984 GMJDPLHDGDAYGX-FXAWDEMLSA-N 453.823 4.546 0 1 JJAF CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)cc(F)c34)cc2)CC1 1772649300 BMVFCJGZPZRJKZ-UHFFFAOYSA-N 491.542 4.911 0 1 JJAF COc1ccc(C(=O)[C@@H]([C@@H](SCCN)c2ccc(OC)c(OC)c2)C(F)(F)F)c(OC)c1 1772657771 HDQZYMDSTOHWRX-FPOVZHCZSA-N 473.513 4.515 0 1 JJAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288874 MDQLGHSTDKAVPE-WZYRSQIMSA-N 491.941 4.506 0 1 JJAF COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c1 2356627680 RTBPURPJLYMUQJ-OFEZKSIWSA-N 481.589 4.629 0 1 JJAF C[C@H](C[C@H](O)C(=O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3C=C[C@@]45OC[C@@]3(CC[C@]12C)[C@H]4CCC(=O)C5(C)C 2356656049 OQFWMRFNDHLOCN-SPFINFFWSA-N 486.693 4.877 0 1 JJAF O=C1N=NC(=O)c2cc(N3N=C(C=Cc4ccccc4)NN3c3nc4ccccc4s3)ccc21 2356700185 BEIGFKLRGRRJJA-UHFFFAOYSA-N 465.498 4.816 0 1 JJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1=O 2356729266 RKPIZVKHHGLWAO-ZHSPPQLCSA-N 465.590 4.874 0 1 JJAF C=CC(CCCCC)=C1C(=O)NC(=O)[C@@H]1C(=O)[C@@H]1[C@H](C=CC)C=C[C@@H]2C[C@H](C(=O)O)C[C@@H](C)[C@H]21 2356849144 PTCAYCKQNKCZJQ-RCCPUVHUSA-N 467.606 4.632 0 1 JJAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccccc1 36388488 IGNJMFWGBFQRPP-GHTZIAJQSA-N 474.479 4.701 0 3 JJAF COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(C(=O)NC5CC5)cc4)cn23)cc1OC 61902946 KOKKUERBWNDANJ-UHFFFAOYSA-N 470.529 4.536 0 3 JJAF Cc1sc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 2101553 QUUZKMCHPWALIS-BURFUSLBSA-N 477.966 4.759 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCN(CC)CC 4152059 AUVCUKUFVKMWBW-AOYPEHQESA-N 451.611 4.759 0 1 JJAF O=C(Nc1ccc(C[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)O)cc1)c1ccnc2ccccc12 13443140 QXVQARABRMMMCH-FTIBLKPPSA-N 497.595 4.815 0 1 JJAF O=C(CCCN1CCN(C(=O)c2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21 13820551 FYXZARSPTCDJGF-UHFFFAOYSA-N 465.597 4.614 0 1 JJAF COc1cc(CNC(=S)N[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O 28881801 CPOXKNQPVSRCMK-NRFANRHFSA-N 486.678 4.863 0 1 JJAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)N[C@@H]2CCc3ccccc32)cc1 45497886 KZVKGPJADMQNID-SXOMAYOGSA-N 486.612 4.658 0 1 JJAF COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2 49803165 NKNUDDNLOUKOKU-UHFFFAOYSA-O 483.544 4.804 0 1 JJAF Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5scnc5C)c4)CC3)cccc2n1 66258947 JAGDCXFKDMXWPY-UHFFFAOYSA-N 471.630 4.925 0 1 JJAF COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O)c(C)c4oc3=O)ccc2OC)c1 72172171 KENGLOQKBJKZKO-UHFFFAOYSA-N 461.470 4.752 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 72177209 GENNWWOGAPBUJB-SFHVURJKSA-N 478.496 4.705 0 1 JJAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)c1 95877035 CREOWEDUZDMJSE-KCHLEUMXSA-N 474.576 4.566 0 1 JJAF COP(=O)(OC)[C@@H](OC(=O)COc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 103275123 NNZZQADHZQRJJJ-GOSISDBHSA-N 462.313 4.541 0 1 JJAF CCOC(=O)[C@@H](Cc1ccc(OCc2cc(=O)oc3ccc(C)cc23)cc1)NC(=O)c1ccccc1 103285901 VMBSCBCNCNXWST-RUZDIDTESA-N 485.536 4.585 0 1 JJAF COc1ccc([C@@H]2C[C@@H]2C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cc1 144975066 OUEXNWMHPGDHDN-UPVQGACJSA-N 489.543 4.825 0 1 JJAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(C)C)c(OC)cc2[C@@H](c2ccccc2)N1 147754152 QVRYOJSLBSZFAK-CLJLJLNGSA-N 458.668 4.999 0 1 JJAF CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(F)c1 165416017 JNJSRSUVKCYZLN-QHCPKHFHSA-N 465.491 4.742 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1CC(C)=CCC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@@H](C)[C@@H](C)OC(C)=O)[C@H]1C(C)C 253806605 NAAYGGKVCGAQLJ-RFRXKLQPSA-N 478.626 4.924 0 1 JJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(Cl)c(Br)cnc2[nH]1 586945564 IJKXOYBTHWFVAV-UHFFFAOYSA-N 489.829 4.642 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4c(Br)nccc4[nH]3)cc2cc1Br 586999078 URYLVLXLYVAHGE-UHFFFAOYSA-N 465.101 4.655 0 1 JJAF Nc1ccc(O)c2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1C2=O 587340705 WMWPMXLSJYMUNZ-YWEHKCAJSA-N 467.452 4.666 0 1 JJAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587347107 LCKFNWQZCLMFTG-LSYYVWMOSA-N 492.499 4.707 0 1 JJAF C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587368385 JBVHBRSPWWYPRY-NSHDSACASA-N 471.300 4.816 0 1 JJAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OS(=O)(=O)c1cc(C)ccc1C 587409367 LQJKQIMHOWJKSM-QFIPXVFZSA-N 467.543 4.677 0 1 JJAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)N1C(=O)OC(C)(C)C 587516203 ACIKRIRIEZFOAC-LGROPQEFSA-N 469.578 4.621 0 1 JJAF C[C@@]1(c2ccccc2I)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567018 BJIHVNIODUCVBP-NQIIRXRSSA-N 458.251 4.874 0 1 JJAF CC(C)(C)OC(=O)NCCCCCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658340 MFWBLVUUFKKPER-UHFFFAOYSA-N 453.514 4.928 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)ccc2OCC(=O)O)N1 587676523 FCSOAAMHVDAGQC-OVWNDWIMSA-N 487.163 4.612 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 587770797 RCLUKTNVORLUKA-OWJWWREXSA-N 451.339 4.913 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(S(C)(=O)=O)cc2)N1 587850362 POCKEAAUQPAECA-IQMFZBJNSA-N 474.395 4.818 0 1 JJAF COc1ccc2[nH]c(C(=O)N[C@H](/C=C/S(=O)(=O)c3ccccc3)CCc3ccccc3)cc2c1 621428645 UPEZBXXGLADVHT-QWYDYZLZSA-N 474.582 4.895 0 1 JJAF Cc1cc(N2CCN(C)CC2)nc(NCCCCCCNc2ccnc3cc(Cl)ccc23)n1 653866614 LELYSRLBNFUUIV-UHFFFAOYSA-N 468.049 4.823 0 1 JJAF CNC(=O)c1ccc(Cl)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 653871618 LNBMXMKUJUHZSR-UHFFFAOYSA-N 470.828 4.988 0 1 JJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2OC)c2cc(OC)ccc2CCN1C(C)C 962092842 NSNBYMFCPQIWPP-QHCPKHFHSA-N 462.384 4.540 0 1 JJAF CC(=O)c1ccc2c(c1)[C@]1(CC[C@@H](c3ccccc3)C[C@@H]1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627730 LHOVVUMONMUFID-YQQHILDZSA-N 478.589 4.626 0 1 JJAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963177095 HYXGYVHEHKXMCS-IRLDBZIGSA-N 464.871 4.832 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(C)c(C)c1)c1ccccc1CN1CCOCC1 963636425 QTNQKUXMLDDWJQ-GTYOFVGBSA-N 486.656 4.979 0 1 JJAF CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1 1772628885 NNSVOPTWCBGCJU-HSZRJFAPSA-N 487.648 4.541 0 1 JJAF COC1(C)CCC(Oc2n[nH]c3cc(NC(=O)N[C@H](COC(F)F)c4ccccc4)ncc23)CC1 1772649353 KNOAWWZYTUXPPB-HTQWRTEZSA-N 489.523 4.786 0 1 JJAF CCOC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](N)CC1 1911573271 LVUSLRGHUHGOGL-HDJSIYSDSA-N 475.376 4.590 0 1 JJAF CO[C@]12C(=O)c3c(cc(O)c(CC=C(C)C)c3O)O[C@@H]1Oc1c2ccc(O)c1CC=C(C)C 2356726166 HTSXSRFISJRKMM-CLJLJLNGSA-N 452.503 4.656 0 1 JJAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61925684 KJUUCLUYYFTCMP-JOCHJYFZSA-N 481.039 4.559 0 3 JJAF Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1 61947046 MDBVBIIUSSRLEG-PMACEKPBSA-N 478.408 4.929 0 3 JJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(OC)cc2)c2ccc(OC(F)(F)F)cc21 206033537 RXUOBWRNXVUBKN-NRFANRHFSA-N 474.435 4.708 0 3 JJAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCCOC 4152869 IPDNEFORCHXUPT-BDYUSTAISA-N 458.558 4.997 0 1 JJAF O=C(O)c1cccc(Cn2nnnc2-c2cccc(CSc3ccc4ccccc4n3)c2)c1 13452761 YEVCFLRRCYOYAF-UHFFFAOYSA-N 453.527 4.927 0 1 JJAF CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(O)cc2)c2cc(N(C)C)ccc2S(=O)(=O)N1C 13553984 HYBFRSKEZDNMOO-JWQCQUIFSA-N 474.667 4.704 0 1 JJAF COc1ccc2c(O)c([C@@H](c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1 13756550 JPNYRBVKJYFOBV-HSZRJFAPSA-N 495.528 4.989 0 1 JJAF COc1ccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1 22926886 FSEPNMHZPYCNIX-HXUWFJFHSA-N 462.434 4.896 0 1 JJAF CCC(=O)O[C@]1(C(=O)SCCl)[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 27207512 REAOHHWVBWYRQC-TYUFNTDUSA-N 499.044 4.751 0 1 JJAF O=C(Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12)c1cccc(Cl)c1 28862589 YYKXPKQRTABKCN-UHFFFAOYSA-N 450.285 4.568 0 1 JJAF O=C1C[C@@H](c2nnn[nH]2)Oc2cc(CCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 29406004 JGJWEDAVARVCGK-MHZLTWQESA-N 477.524 4.819 0 1 JJAF O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ncccc12 29570128 ONWBXIBTWLMVKL-UHFFFAOYSA-N 450.458 4.845 0 1 JJAF COc1cncc2[nH]c3c(C[C@@H](CO)C(=O)c4ncc(OC)c5c4[nH]c4ccccc45)cccc3c12 33833298 GDNABFKSOFYTMM-INIZCTEOSA-N 480.524 4.797 0 1 JJAF biogenic COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(C(F)(F)F)c3)s2)cc1OCCO 43120509 NGSCVSATAUBCPA-UHFFFAOYSA-N 470.444 4.524 0 1 JJAF CCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1 45261877 SDSLILQCWQPTPZ-UHFFFAOYSA-N 477.528 4.992 0 1 JJAF C[C@H](Sc1nnc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O 73196074 WWMLVGNQRBNFRK-JTQLQIEISA-N 451.335 4.606 0 1 JJAF COc1cc(Nc2cc3c(cn2)cc(-c2cccc(N(C)C(C)=O)c2)n3C)cc(OC)c1OC 82078720 NEUZTKJSUXZCET-UHFFFAOYSA-N 460.534 4.992 0 1 JJAF COc1cc2nc(NCCCn3ccnc3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129538 CIBUZFCFTGKXRT-UHFFFAOYSA-N 486.498 4.977 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1c(-c2ccccc2)noc1C 82209742 QNSCPHPSPPRSLP-PKTZIBPZSA-N 467.610 4.746 0 1 JJAF COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 95573698 DSLCRNMTGWECHB-FRGLQRNOSA-N 486.659 4.934 0 1 JJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C 95679541 QSOWRIJEXJJTJS-ISCCLHIJSA-N 499.696 4.812 0 1 JJAF CC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872319 YRGKFZDJXGMQQS-HFZDXXHNSA-N 486.616 4.714 0 1 JJAF CCC[C@@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1F 96170489 IFEZFNOAFDDSJQ-LJQANCHMSA-N 493.461 4.583 0 1 JJAF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)N)(c2ccccc2)OC1=O 96178500 MOBVQDPQNICMOF-MMTVBGGISA-N 459.590 4.979 0 1 JJAF COC[C@@](C)(O)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1 96178571 YCQOHFSEUJSSTM-IZKCBNJNSA-N 490.600 4.639 0 1 JJAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@]3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12 101413615 XAUCDVVKKLLZOA-RPBOFIJWSA-N 486.490 4.803 0 1 JJAF CC[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(OCC(C)(C)C(=O)O)nc3)cc2O1 145987583 LTZNOFGRHIPDCT-HXUWFJFHSA-N 476.533 4.843 0 1 JJAF O=C(NCCCCCCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1)c1ccccc1 166687848 UWCGDYOCKRFOPT-UHFFFAOYSA-N 484.600 4.955 0 1 JJAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2 169362361 WWZNPMCMNQTFRR-JQYIIUTOSA-N 456.989 4.605 0 1 JJAF CCCOc1ccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1OCC 169689224 CFXAXYQADOZYKH-PKTZIBPZSA-N 465.502 4.520 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3C(=O)N(C)C)cc2)o1 169696056 SGLPUJBJAFWJHW-IZZNHLLZSA-N 486.568 4.845 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5ncc6cccc(F)c65)C4)cc23)ccn1 200850789 QVRLISZJVFWJNO-KMRXNPHXSA-N 498.562 4.526 0 1 JJAF O=C1Nc2cc(NC(=O)c3cccn(-c4ccc(C(F)(F)F)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1 221484005 WUOIIWFQKNOPFW-BKUYFWCQSA-N 490.441 4.929 0 1 JJAF CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255218231 HQJSCXYJQVACQR-MYZCPVLESA-N 473.698 4.908 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cncc(Cl)c5[nH]4)c3c2)cc1 586951209 QTAGSCXYCVYBLW-UHFFFAOYSA-N 495.948 4.732 0 1 JJAF Cc1ccc(-n2ccnc2SCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(C)c1 586966002 BEZZZDPIYATOGR-UHFFFAOYSA-N 466.510 4.951 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Cl)c(F)cc2[nH]1 586978436 RZQGVEATCZOBQT-NSHDSACASA-N 463.532 4.829 0 1 JJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Br)cc(C)c2[nH]1 586983779 CFRDEYGSNBZBBX-INIZCTEOSA-N 451.162 4.816 0 1 JJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(OCCN(C)C)cc3[nH]1)N2 587032083 QYMPPOYVFBULTA-BGARDKSCSA-N 457.625 4.630 0 1 JJAF COc1cccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c12 587130248 QOJPGMVQRLNBAH-UHFFFAOYSA-N 463.492 4.888 0 1 JJAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(F)ccc3-n3cnc4ccccc43)nc-2[nH]1 587159885 XGHWFVKNFLCVFB-UHFFFAOYSA-N 451.465 4.767 0 1 JJAF Cc1cnc(Cl)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc12 587172768 LSTHIXJYCCYLMT-AWEZNQCLSA-N 480.975 4.693 0 1 JJAF O=C(O)c1cc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2cc1F 587179487 WNTZGMZINNTPBJ-UHFFFAOYSA-N 450.129 4.691 0 1 JJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(CO)cc21 587357975 VHDYUDYRPBKRQC-GGXMVOPNSA-N 466.464 4.871 0 1 JJAF CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1[C@@]31CC(=O)c2cc(C)cc(N)c2O1 587395394 QPMGXAZQFGGURP-NDEPHWFRSA-N 466.493 4.897 0 1 JJAF O=C(O)c1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(=O)O 587608955 NMFWIRGTVNFJFV-QDPGVEIFSA-N 482.444 4.694 0 1 JJAF O=C(O)CC[C@@]1(c2ccc(Br)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611133 FMHGJPOMFNQYKI-NQIIRXRSSA-N 475.316 4.938 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OC(C)=O 587679796 SHNKVQHMYWCLBZ-NIVTXAMTSA-N 487.163 4.908 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(OC)c2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587718775 JNYPAOJFEBAUTG-CWKPULSASA-N 490.291 4.745 0 1 JJAF COc1ccc(CN2C(=O)C[C@]3(C=C2C)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1OC 587762391 YHWNJEOSWWTJPQ-SHACYNPGSA-N 489.385 4.671 0 1 JJAF CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccccn4)cc3)cc2C(F)(F)F)CC1 653871780 WFFMZNUFMBCFFK-UHFFFAOYSA-N 498.549 4.922 0 1 JJAF COc1cc(-c2nnc3n2CCC[C@@]3(Cc2ccc(F)c(F)c2)C(=O)O)ccc1-c1cnc(C)o1 653897431 ORHWDMZVQMJHQB-VWLOTQADSA-N 480.471 4.554 0 1 JJAF Cc1c(F)ccc2c1[C@H](c1cc(Cl)ccc1OC(=O)c1nn(C)cc1Br)NCC2 962297606 KGCGAMXRQCVRHY-IBGZPJMESA-N 478.749 4.738 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1nc(N(C)C)n(-c3ccc(F)cc3)c1Cl)N(C)[C@H](C)C2 962572669 PZPDILMQJRCZAO-PEBXRYMYSA-N 458.965 4.714 0 1 JJAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)NCCc2cccc(-c3ccccc3)c21 962661570 JSSKGKRJZLQYTP-MUUNZHRXSA-N 460.574 4.818 0 1 JJAF COCCCNC(=O)c1cc([C@@]2(c3ccccc3)c3cccc(F)c3CCN2[C@H]2CCSC2)c[nH]1 962703709 NOTYPQAULGPBNG-DWACAAAGSA-N 493.648 4.576 0 1 JJAF CC(=O)N(c1ccc(C(F)(F)F)cc1)c1nc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)cs1 962924582 KYZKYZRNABXMAG-NRFANRHFSA-N 488.535 4.783 0 1 JJAF CSC1=N[C@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1[C@]21NCCc2c(C(=O)O)cccc21 963126578 VYXRYOZPLNYRPF-YWEHKCAJSA-N 467.594 4.871 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccccc1OCC1CC1)N(C(=O)c1ccccc1N)CC2 963147142 BCQGNUKRBGAOAJ-MHZLTWQESA-N 458.558 4.863 0 1 JJAF CCc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncn2)cc1 1772618177 MKLJTOUVMDMWOT-UHFFFAOYSA-N 453.502 4.505 0 1 JJAF CN=c1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)cc[nH]1 1857570514 BUTXVRSKNPOPGH-UHFFFAOYSA-N 493.571 4.856 0 1 JJAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(SC)cc3)[C@@H](CCc3ccccc3)C2)cc1 1857576105 PPORCVZVLJRZAZ-DEOSSOPVSA-N 474.626 4.903 0 1 JJAF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3ccc([C@H]4CC[C@H](C(=O)N5CC[C@@H](O)C5)CC4)cc23)c1 1857578185 NGUDKIRYFKFKHQ-PTGPVQHPSA-N 472.633 4.709 0 1 JJAF CC1=C([C@H](C)C(=O)N(C)CCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857750749 VPKCWVAZJFSCLO-YOXRAKQZSA-N 454.611 4.547 0 1 JJAF C[C@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356404722 VJZLXWOKCKPDRO-LHFPFSCNSA-N 490.725 4.650 0 1 JJAF CC[C@@H]1CC[C@@H](C)N(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 3955237 YLFWSUKCSXTKMW-WOJBJXKFSA-N 477.609 4.582 0 1 JJAF Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CN3CCN(c4ccccc4)CC3)n1-2 27320331 LWLLUTNFOAHJMP-UHFFFAOYSA-N 468.992 4.594 0 1 JJAF CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28521768 KLXDNMUKYFYKSU-RUZDIDTESA-N 475.596 4.785 0 1 JJAF CCC(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@@H](C)[C@H]1C)OCO3 31169851 DFSWEHCESAAJRE-GIYNXVAASA-N 458.507 4.636 0 1 JJAF biogenic,in-vitro CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(C(=O)N2CCS(=O)(=O)CC2)s1 35834808 XRNFMZFFBWORHF-UHFFFAOYSA-N 485.631 4.713 0 1 JJAF CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1 36184576 XTJVNDMNVIYGHY-QDMVCWPOSA-N 474.432 4.832 0 1 JJAF COc1ccc(-c2nnc3c(n2)c(-c2cc(OC)c(OC)c(OC)c2)nn3-c2ccccc2OC)cc1 40917072 GJBRYCRDQZMTLL-UHFFFAOYSA-N 499.527 4.588 0 1 JJAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21 40951700 HXFXDYHBJKXSJH-UHFFFAOYSA-N 461.587 4.699 0 1 JJAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCCN(C)C)c2c1 43073002 JUVYTRBZBDANPB-UHFFFAOYSA-N 454.567 4.639 0 1 JJAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc(Cl)cc1Cl 45496115 LPYUDXDOYCKCHY-UHFFFAOYSA-N 489.336 4.831 0 1 JJAF COc1cccc(OC)c1CNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccccc2)n1 82133308 WSOFMUUKHZTPLE-RTBURBONSA-N 460.578 4.891 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)/C=C/c1ccccc1OCC 82210558 OQVJIUUGLMWVPG-KDBREVJYSA-N 456.627 4.581 0 1 JJAF CCN1C(=O)[C@]2(C[C@H](N)c3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 96929196 VVUSTJCAAGXHSG-NBGIEHNGSA-N 481.474 4.784 0 1 JJAF Cc1ccc(S(=O)(=O)N2CCc3c(c(-c4ccccc4)nn3C(=O)C3CCCCC3)C2)cc1 96932259 HKDSKZOQPROINS-UHFFFAOYSA-N 463.603 4.826 0 1 JJAF CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(NC(=O)C(C)(C)C)cc4)c(=O)c3)CC2)nc1 118656959 NTRORZYBWAWXLZ-UHFFFAOYSA-N 489.620 4.612 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN4CCC4)c3)cc2)c(CC(C)C)nn1C 199937095 HQHKSPQNNHMQTF-UHFFFAOYSA-N 452.624 4.601 0 1 JJAF Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc([C@@H]3C[C@H]4C[C@H]3[C@@H]3[C@@H](C(=O)O)[C@@H]34)c2)cc1F 261148956 OMEWJWUGGRDZKF-AOIGLYSGSA-N 481.608 4.555 0 1 JJAF COc1ccc2cc(Nc3nc(C(N)=O)c(NC(=O)c4ccc(Cn5ccnc5)cc4)s3)ccc2c1 473198555 MJNSLBDLFKVOOY-UHFFFAOYSA-N 498.568 4.645 0 1 JJAF Cc1cc(Br)c2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2c1 586943658 CWWKWPRHMSVKLB-UHFFFAOYSA-N 476.421 4.883 0 1 JJAF Cc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1Br 586951041 HBBKJEAPXLUFGU-UHFFFAOYSA-N 485.201 4.504 0 1 JJAF C=CC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587245130 YBQOVMAYZHZIBH-UHFFFAOYSA-N 452.923 4.809 0 1 JJAF O=C(c1sc2cc3c(cc2c1Cl)OCO3)c1c(CO)oc2cc(Br)cnc12 587276506 REZXYHIGPKOUFF-UHFFFAOYSA-N 466.696 4.910 0 1 JJAF CC(=O)N(C)c1cccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341859 ZBNCWXYARRUQOY-RSBUOIKJSA-N 474.532 4.844 0 1 JJAF CCOC(=O)C[C@]1(COCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351910 NMWRKRZVVARLGA-AHKZPQOWSA-N 464.489 4.799 0 1 JJAF C[C@]1(c2cc(CN3CCOCC3)cs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587373829 JIPCBRZBSFJLGB-UKILVPOCSA-N 453.535 4.699 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2ccc(F)cc2)nc2ncccn12 587573303 VTCLTTVGWHSYBF-CJFMBICVSA-N 453.429 4.944 0 1 JJAF Nc1ccccc1[C@@]1(c2ccccc2C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576378 GOEXJCAJCCNKBV-YIXXDRMTSA-N 453.450 4.578 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(N2C(=O)c3ccccc3C2=O)c1 587583286 RFFWCLJPMZDDCO-OZXSUGGESA-N 463.445 4.896 0 1 JJAF C[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583294 RIMHXFPVHRAMCM-NAWOXDROSA-N 459.498 4.914 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(C)nc4ccccc43)c(=O)c3ccccc23)c(O)c1 587666548 CZNGRPVEEWRHNB-UHFFFAOYSA-N 481.556 4.614 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)NCc3ccco3)cc2)N1 587753951 IKCRTRWFJWJRDE-PSLXWICFSA-N 473.342 4.500 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2nccn2C)(c2ccc(O)cc2)N1 587843809 JKQODGSGOMICBB-YEJXKQKISA-N 462.388 4.597 0 1 JJAF COc1ccc2cc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)[nH]c2c1 618018175 VBAYUOFCLRFWOV-UHFFFAOYSA-N 476.621 4.534 0 1 JJAF COc1ccc2cc3[n+](cc2c1OC(=O)N(C)C1CCCCC1)CCc1cc2c(cc1-3)OCO2 653861840 TXZDQXGRHFDICE-UHFFFAOYSA-N 461.538 4.851 0 1 JJAF C[C@@H]1CCC(=O)C[C@@]12c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962400762 GYTZYMFKPOCPLJ-IXRJKUQISA-N 496.563 4.926 0 1 JJAF Cc1cc(C)c(C)c([C@@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1C 962621854 ANLXUBGZHMPLIU-HOYKHHGWSA-N 479.495 4.916 0 1 JJAF O=C1Nc2ccccc2N/C1=C/[C@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760596 GKGCYWGXFAKWPC-AKDCNLROSA-N 463.459 4.524 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@](c3ccc(F)cc3)(C3CCN(C(=O)OC(C)(C)C)CC3)c3cccc1c32 963018925 DAEMFNDYXUJILF-KWMCUTETSA-N 479.596 4.770 0 1 JJAF Nc1ccccc1-c1nc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cs1 963171375 JLTUXQDTOCNOHM-DYVFJYSZSA-N 453.873 4.753 0 1 JJAF COc1ccc([C@@]2(c3cccc(OC)n3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963172901 OGSJACZNJSWPDW-AUSIDOKSSA-N 492.881 4.662 0 1 JJAF CC(C)OC(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772638934 LRASLYBKDJSPAF-UHFFFAOYSA-N 488.466 4.744 0 1 JJAF CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCCCC3)cc2)cc1 1857562368 JMHRNFVHLLHMMA-UHFFFAOYSA-N 487.556 4.529 0 1 JJAF COc1ccc2c(c1)[C@@H](Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2 1857650591 WRFQWBOAPQOUKS-MRXNPFEDSA-N 454.456 4.878 0 1 JJAF CCCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CCc2[nH]c(=NCc3ccc(C(=O)O)cc3)sc2C1 1857655593 LQFJQFMVXBKAQD-HXUWFJFHSA-N 482.581 4.816 0 1 JJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)CC(C)(C)CC(=O)O)C=C3C)[nH]c2c1 2356304922 JMPCLKQHUMXTKI-PCCBWWKXSA-N 497.636 4.754 0 1 JJAF CC(C)C[C@@H]1CCC[C@H]([C@H](c2ccc(C=O)cc2)[C@@H]2C[C@H]([C@@H]3CC[C@H]4[C@H](CC[C@H]4O)N3)[C@]3(O)C[N@]23)C1 2356370568 RERYVZFEFHZODT-BLZWAGENSA-N 494.720 4.719 0 1 JJAF CC(C)C[C@@H]1CCC[C@H]([C@H](c2ccc(C=O)cc2)[C@@H]2C[C@H]([C@@H]3CC[C@H]4[C@H](CC[C@H]4O)N3)[C@]3(O)C[N@@]23)C1 2356370569 RERYVZFEFHZODT-JYTSQVBZSA-N 494.720 4.719 0 1 JJAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]23C)[C@H]2O[C@@H]3CC(=O)O[C@@]13O2 2356796614 NJJHLTBKQYZKDK-LJLQAWCVSA-N 460.611 4.982 0 1 JJAF CCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N(CC)CC)=C1C 61923588 JZRZFZHULRXHAW-QHCPKHFHSA-N 463.622 4.637 0 3 JJAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 776812 NQKSYVNNXHRRGK-FYYLOGMGSA-N 469.626 4.660 0 1 JJAF COc1ccc(CN2CC(=O)N3C[C@@H](c4ccc(C)cc4)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2133675 JSSFEEYRLSKNLF-QABMSTFYSA-N 479.580 4.717 0 1 JJAF biogenic CCCCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2136042 FVCZMFZWAKEPHP-KBMIEXCESA-N 480.406 4.762 0 1 JJAF biogenic O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207611 YCHPJFLRUPCIJW-JKBKZWBZSA-N 451.325 4.644 0 1 JJAF CC[C@@H](C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1 13443101 XXJGCBGBDMLAMQ-GJZUVCINSA-N 481.552 4.793 0 1 JJAF Cc1cc(N)c2cc(NC(=O)CCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 13448032 OYOBXWLKVCUSDI-UHFFFAOYSA-N 456.550 4.702 0 1 JJAF Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 13472853 BKACBKGNKYLDDO-UHFFFAOYSA-N 469.166 4.639 0 1 JJAF O=C(c1ccc(-c2ccc(O)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13493107 FMOZDELGJWKWRP-HHHXNRCGSA-N 492.487 4.968 0 1 JJAF COc1cc(CN(O)C(N)=O)cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 13604030 XQZGZWGKHSLUNL-UHFFFAOYSA-N 451.401 4.526 0 1 JJAF COc1ccc(OC)c([C@H]2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)no4)s3)C2)c1 20581092 QETNVJQEHJFADV-LBPRGKRZSA-N 488.509 4.617 0 1 JJAF O=C1NCN(c2cccc(C(F)(F)F)c2)C12CCN([C@H]1Cc3cccc4cccc1c34)CC2 26399165 FHBXEVMVIDIWNV-QFIPXVFZSA-N 451.492 4.884 0 1 JJAF O[C@H](CN1CCC(=C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26575869 IVUIXRGRJKVAPH-AREMUKBSSA-N 490.611 4.576 0 1 JJAF COc1ccc([C@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@H](O)C[C@@H](O)CC(=O)O)cc1 26744648 IEMSSGCNYIGNPI-NOTUOJBMSA-N 482.548 4.597 0 1 JJAF C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2OCC[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O1 26819145 AXTKOQUMMGAEDS-FVTPKUSBSA-N 479.683 4.561 0 1 JJAF COc1ccc(CCC(C)(C)NC[C@@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1 29236308 CLWDWZKQNSECAS-RBNVVWFDSA-N 450.579 4.903 0 1 JJAF CSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1 29558779 JCLFWXXMGHFTNM-UHFFFAOYSA-N 458.499 4.927 0 1 JJAF COc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242352 WPGZXQCLJIYEMI-QSUDUHBFSA-N 486.521 4.697 0 1 JJAF CN1CCCN(Cc2cccc(-c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)c2)CC1 45211305 ZHQZRECTDRAVCX-UHFFFAOYSA-N 486.641 4.840 0 1 JJAF O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2ccc(-c3ccccn3)s2)CC1 45336795 FIKJSIBRNMPDFH-UHFFFAOYSA-N 462.594 4.518 0 1 JJAF CC(C)c1cccc2c1NC(=O)[C@@]21N[C@@H](c2ccccc2)[C@@H](c2ccccc2)[C@@]12CN(C)CCC2=O 49067979 LSZPDVRBFKBRMG-CRNNPVOZSA-N 479.624 4.977 0 1 JJAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21 64549392 JPZJTCUPRQKHCW-UHFFFAOYSA-N 467.972 4.857 0 1 JJAF CCN(CC)CCCNc1nc(NCCCN(C)c2ccccc2)c2cc(OC)c(OC)cc2n1 82130562 GNKYNBRAXUVZQH-UHFFFAOYSA-N 480.657 4.729 0 1 JJAF COc1cc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2CC[C@@H]2CCCN2C)ccc1O 82184831 QNGMSWXNEORNPK-FQEVSTJZSA-N 493.011 4.957 0 1 JJAF O=C(O)Cc1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1 84604277 VGPHZQSTCRIBBO-UHFFFAOYSA-N 450.579 4.967 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1 95678493 BOHOTNADZNISIN-CTWZREHQSA-N 472.629 4.844 0 1 JJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702406 UVWKNTLWVZHJSY-QDLSXJSUSA-N 485.628 4.604 0 1 JJAF CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(Br)c3)CC2)nc2ccccc12 101045125 RFTNZWFCHDUSMZ-IYARVYRRSA-N 468.399 4.611 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccc4cn[nH]c4c3)c2o1 103250009 DPNLVBWAENVDBU-UHFFFAOYSA-N 492.543 4.509 0 1 JJAF O=C1NCCN1CCNCc1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1 114591920 LOLVIHWDRHQBTB-UHFFFAOYSA-N 456.468 4.675 0 1 JJAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1cc(Cl)ccn1 118393954 WWPIGFACMKDCHJ-LJQANCHMSA-N 454.868 4.650 0 1 JJAF Cn1c(SCCCN2CC[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1 142716342 AYDQEBMCUGUQLW-NZQKXSOJSA-N 488.583 4.827 0 1 JJAF CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCCC4)nc3)cc(-c3ccccn3)c2s1 144745162 FFIBBUCDSWXWCR-UHFFFAOYSA-N 460.563 4.718 0 1 JJAF COc1ccc([C@H]2C[C@H]2C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cc1 144975635 OUEXNWMHPGDHDN-ISKFKSNPSA-N 489.543 4.825 0 1 JJAF O=C1NCCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21 145556293 OBARSIUPMNRNMU-UHFFFAOYSA-N 497.548 4.842 0 1 JJAF CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1 147446471 PBSVKGBEBWNTQU-UHFFFAOYSA-N 472.632 4.572 0 1 JJAF O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)[C@H]1CCCNC1 149350231 IWGNGGGGBQMOCE-KRWDZBQOSA-N 463.545 4.855 0 1 JJAF COc1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1OCCN1CCN(c2ccncc2)CC1 206897261 IYXICXWOEAEZMD-TWGQIWQCSA-N 493.007 4.597 0 1 JJAF COc1n[nH]c(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC2)n1 220784623 SPRKROXUGKNHJP-UHFFFAOYSA-N 459.525 4.639 0 1 JJAF C[C@@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC[C@]6(O)OC(=O)[C@@]5(CC[C@@H]4[C@@]3(C)CC[C@@]2(C)[C@H](O)C1=O)[C@H]6C 255260651 QEIFWJNSWAONFY-YXDLWJFISA-N 472.666 4.873 0 1 JJAF CCOC(=O)c1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587092730 XGUQYMSQACQBGJ-UHFFFAOYSA-N 471.476 4.545 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587150702 DUSRIOGXIMMGDC-CVEARBPZSA-N 455.486 4.922 0 1 JJAF O=C(CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccc(F)cc1 587164092 WGLDFSXHDKCERC-UHFFFAOYSA-N 457.914 4.972 0 1 JJAF Cc1cc(Br)cn2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc12 587656629 HPEDZOKNHOQPDJ-UHFFFAOYSA-N 477.293 4.610 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(Br)c3c2OCCO3)N1 587853381 QNOAGKSDPLTKBP-MADCSZMMSA-N 463.166 4.807 0 1 JJAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961749066 LHEFGCINADAHCM-MUUNZHRXSA-N 494.588 4.952 0 1 JJAF CC1(C)C[C@@]2(N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2cc(Br)ccc2O1 962631653 LGICHCPDMCLGGG-VBKZILBWSA-N 486.284 4.751 0 1 JJAF C[C@]1(c2ccc(OCC(=O)N3CCCC3)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962633092 HACGNIPVIKOKKM-JOMNFKBKSA-N 481.640 4.698 0 1 JJAF CSc1ccccc1[C@]1(C[C@@H](C)CC(=O)O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962671935 SKLHNWNXXZNFBL-GLMMHSNRSA-N 478.614 4.800 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(Br)=C[C@H]1[C@H]2[C@H]2C=C[C@@]1(Br)C2=O 962945720 KAMRCGNHHYKCHE-DFSMHHNDSA-N 488.223 4.715 0 1 JJAF CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@]21N[C@H](C)Cc2c(OC)ccc(OC)c21 963632026 DWFNOFSCTWFYST-IYJVBRSBSA-N 464.587 4.948 0 1 JJAF O=C(NC1CCCC1)[C@@H]1CN(c2ccc(C(F)(F)F)cc2)CC(=O)N1c1cnc2ccsc2c1 1772575499 XWHIZLFXYULNCN-FQEVSTJZSA-N 488.535 4.596 0 1 JJAF Cc1ccc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc1NC(=O)c1cccc(C(F)(F)F)n1 1772596651 CATVBXAOUQSPII-UHFFFAOYSA-N 476.543 4.788 0 1 JJAF Cc1n[nH]cc1C(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772649047 NHAWWPGSCUOWQS-SBUREZEXSA-N 480.559 4.801 0 1 JJAF Cc1ccc2c(c1C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O 1911583659 BGTBFHYJVCGMOD-IQRXKASCSA-N 454.651 4.698 0 1 JJAF CC[C@@H]1O[C@H](C(C)=C[C@H](C)C=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@@H](NC)[C@H]2O)CC=C1C 2356613769 YELQROVKNIJYSH-HPOVUUHBSA-N 487.681 4.658 0 1 JJAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3[C@@H](C(=O)O)[C@@H](O)CC[C@]34C)[C@@H]2[C@@]1(C)O 2356688986 ULLVJHNWXUCLKJ-ILLXTORGSA-N 488.665 4.879 0 1 JJAF COc1cc(O)c([C@H](CCN2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661435 IAHVIMBCBUXBEG-YLJYHZDGSA-N 459.583 4.689 0 3 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 773257 ALGNQDVCRAYYRV-UKILVPOCSA-N 482.939 4.947 0 1 JJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCCO)[C@H](O)C3)CCC[C@@]21C 3809091 SGILNBMDWGBSLS-VYAWZATRSA-N 478.714 4.916 0 1 JJAF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@@H]1c1cc(Br)ccc1OC 4153217 OHEQZXISIBSNSJ-IFMALSPDSA-N 475.383 4.865 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4297009 TXMIBCGGQUEUAI-XANCMCCPSA-N 487.358 4.944 0 1 JJAF Cc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(Cl)c4C)c3C3CCNCC3)CC2)c1C 8595246 PIFJBULJCRUURV-UHFFFAOYSA-N 492.067 4.880 0 1 JJAF O=C1CCCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1 13817428 ZJEHREFWDSGYHV-UHFFFAOYSA-N 460.578 4.692 0 1 JJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](P(=O)(O)O)[P@](=O)(O)CP(=O)(O)O 26497926 HXJDZXIXQILRMM-UINNIIOQSA-N 458.365 4.705 0 1 JJAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCC3)C2=O)c1 27618850 YRDCVSLWPXSVMY-HHHXNRCGSA-N 480.568 4.696 0 1 JJAF N=C(N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4ccccc4c3)cc2)c1 28111870 LXOTVZCRWNPJNH-UHFFFAOYSA-N 459.531 4.569 0 1 JJAF CCCCCCN(CCOCCSc1nc2ncncc2[nH]1)C(=O)Nc1ccc(F)cc1F 29410600 VKEUQVPLVLPDEQ-UHFFFAOYSA-N 478.569 4.854 0 1 JJAF C[C@@H]1CNC(c2ccc(Nc3nnc(Nc4ccc(C5=N[C@H](C)CN5)cc4)c4ccccc34)cc2)=N1 43017787 FWRRPLFTTHLPDY-QZTJIDSGSA-N 476.588 4.594 0 1 JJAF O=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 66066279 AYYSCPOKTGEQMR-UHFFFAOYSA-N 460.538 4.776 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)C2CCCC2)cc1 66252590 MKBUSCBMDIFKTG-UHFFFAOYSA-N 499.658 4.654 0 1 JJAF COc1cc2nc(NCCCn3ccnc3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128391 QSSXFGFUYGQUGD-UHFFFAOYSA-N 466.973 4.654 0 1 JJAF COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82166981 LGXTXSUVDUFXSS-UHFFFAOYSA-N 490.516 4.782 0 1 JJAF CC(C)(C)CCNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC1CCCCC1)N2 82209112 BSGVARSVGXDFFK-NRFANRHFSA-N 456.606 4.810 0 1 JJAF O[C@@H](CSc1ccccc1F)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 84688746 ZUZGASZGEMWLSP-XMMPIXPASA-N 451.607 4.927 0 1 JJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C 95679543 QSOWRIJEXJJTJS-IZVMNLJQSA-N 499.696 4.812 0 1 JJAF CN1CCN(/C=C2/Nc3ccccc3C(=O)N2Cc2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1 100534283 SYQIMNIAIKBFEY-XYGWBWBKSA-N 489.689 4.725 0 1 JJAF Cc1nn(Cc2ccc(C[S@](=O)c3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O 113988507 RXPAAMWHROJFHY-GDLZYMKVSA-N 451.375 4.790 0 1 JJAF CCc1nn(Cc2ccccc2)c2cccc(NC(=O)c3cnc4cc(OCCOC)ccn34)c12 117882945 XOVQCTKJBWAVEC-UHFFFAOYSA-N 469.545 4.572 0 1 JJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1 165377241 JRJWAARCOBEVOL-UHFFFAOYSA-N 462.638 4.994 0 1 JJAF O=C(NC[C@@H]1CCc2ccccc2N1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169331507 UHGJWDIEZJJCFC-AWEZNQCLSA-N 462.390 4.726 0 1 JJAF COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)[C@H](Sc3nccn3C)C(=O)O2)cc1Cl 169719620 GSYPNUIGLKNSBT-REWPJTCUSA-N 462.999 4.621 0 1 JJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nc(C)no1 169722957 ZZRBRBGJCLGUGH-WDSOQIARSA-N 459.337 4.557 0 1 JJAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1 299877253 GYJIJCRKBVHYAA-VBQSSXPPSA-N 463.621 4.806 0 1 JJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(OC)c(OC)cc4[nH]3)cc2)c1C(F)(F)F 587115102 NSPZWAYTQBXEDJ-UHFFFAOYSA-N 460.412 4.628 0 1 JJAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329199 DASYLYBQDFPPPA-YKSBVNFPSA-N 460.379 4.766 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347805 QDIPIKHDBWXULC-LBNVMWSVSA-N 487.483 4.789 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552738 CKFURNHYOPDWSS-ZJSXRUAMSA-N 456.853 4.995 0 1 JJAF CCOC(=O)[C@H](CC)[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598875 CBIAABTYLATFQF-XAXKJMDRSA-N 462.498 4.847 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccccc2Br)N1 587677787 LZCAMMWLOYOVMK-JEOXALJRSA-N 471.164 4.993 0 1 JJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587700657 ZTFLWLKYAPSUPG-FVINQWEUSA-N 489.168 4.805 0 1 JJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2c1 587782947 SUHHIBLBVQGVNV-UHFFFAOYSA-N 451.548 4.593 0 1 JJAF CN(c1ccc(-c2csc(-c3ccc(C(N)=S)c4ccccc34)n2)cc1)S(C)(=O)=O 587923691 FCIMTNNZXACDNP-UHFFFAOYSA-N 453.614 4.660 0 1 JJAF C[C@H]1CCc2cc(C(=O)N(C)Cc3cc4ccccc4[nH]3)ccc2N1C(=O)c1ccc(O)cc1O 653669347 CGYZWZHPCJOISU-KRWDZBQOSA-N 469.541 4.833 0 1 JJAF COc1c(F)cc(F)cc1[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962621456 KCPABDIXPCKZKI-PMACEKPBSA-N 461.461 4.512 0 1 JJAF COC(=O)c1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cn1-c1ccccc1Cl 962696199 KHDUNAIEFOJSLP-PXNSSMCTSA-N 496.844 4.764 0 1 JJAF COC(=O)c1cccc(OCCOc2cccc([C@@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c2)c1 962765274 MTNSLKHMZAZPNS-RPWUZVMVSA-N 499.485 4.666 0 1 JJAF CCc1ccc(-c2nn(Cc3ccccc3)cc2[C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962904982 WGTPUXWNRACAGL-IGKIAQTJSA-N 455.533 4.988 0 1 JJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2cccc(CN3CC=CC3)c2)(C2CCCC2)N1 963228934 OYXPFOVJZPTAQT-LMSSTIIKSA-N 453.586 4.639 0 1 JJAF CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@@]21N[C@H](C)Cc2c(OC)ccc(OC)c21 963632027 DWFNOFSCTWFYST-PTFIGZPYSA-N 464.587 4.948 0 1 JJAF O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 1772572016 IVUIBIRRERFFHX-UHFFFAOYSA-N 463.578 4.918 0 1 JJAF COC(=O)[C@]12OC(=O)C(CC=C(C)C)(CC=C(C)C)[C@@H]1C(=O)c1c(O)cc3c(c1O2)C=CC(C)(C)O3 1857555650 DZNDENXDVSMWHP-NEKDWFFYSA-N 496.556 4.893 0 1 JJAF O=C(N[C@@H]1CCN(c2nnc(-c3ccncc3)c3ccccc23)C1)c1ccc(F)cc1C(F)(F)F 1857631420 BSKZGNLRAKFNRM-QGZVFWFLSA-N 481.453 4.858 0 1 JJAF CCN(CC)CCNC(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857638145 MKEADHZXHJTRHV-JGEBFMCHSA-N 468.638 4.985 0 1 JJAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ccccc3)CC2)cc1 1857652410 WXPXSFPICRJCDN-UHFFFAOYSA-N 462.644 4.861 0 1 JJAF O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95570172 XGILHEHUWUXEBV-QFIPXVFZSA-N 458.459 4.742 0 3 JJAF COc1ccc(C(=O)[C@]2(C(=O)NCc3ccccc3)CC(c3ccccc3C(F)(F)F)=NO2)cc1 203473987 CBFZWEGLWOAWIB-VWLOTQADSA-N 482.458 4.777 0 3 JJAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1 205220526 FCWZBCHWHCNLBP-WIYYLYMNSA-N 456.926 4.570 0 3 JJAF CCN(CC)C(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841012 WEXONJUQFVHPIR-NWVKHJTRSA-N 471.667 4.561 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCc1ccccc1Br 4153436 XYMZABJVEMFGPF-RBBKRZOGSA-N 469.335 4.849 0 1 JJAF Cc1cc(Br)c(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c(Br)c1 9580520 SWVBWXLRSRCLAV-YNEHKIRRSA-N 459.178 4.828 0 1 JJAF O=C(O)c1ccccc1Cn1nnc(-c2cccc(CSc3ccc4ccccc4n3)c2)n1 13452773 GWVOEISSNOEDJR-UHFFFAOYSA-N 453.527 4.927 0 1 JJAF CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21 28570040 HFNPEXAUVPXGFF-UHFFFAOYSA-N 468.557 4.994 0 1 JJAF CCCCOC(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 29336235 AVQSMWMURPBZDM-VWLOTQADSA-N 452.551 4.651 0 1 JJAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc[nH]c(=O)c2c1 40972870 CGIUUKJIGQUUHJ-UHFFFAOYSA-N 466.585 4.503 0 1 JJAF CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCCCN2CCCCC2)cc2ccccc21 43024456 XOBCALYBPKWFCM-NXMIGULDSA-N 492.708 4.964 0 1 JJAF Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4c(Cl)cccc4Cl)c3)nc21 49110431 QSWZZYYJMFSSIL-UHFFFAOYSA-N 486.363 4.775 0 1 JJAF NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@@H]1c1ccccc1F 53296146 YOUIWBFLRYPWPG-OAHLLOKOSA-N 457.166 4.745 0 1 JJAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82216653 PJIAIWKJJVJNMZ-UHFFFAOYSA-N 490.604 4.740 0 1 JJAF CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(Cl)cc2)c1C(=O)OCC 96928595 RMSXQQGNJYJADT-UHFFFAOYSA-N 466.877 4.653 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NCc1ccc(F)cc1 100705525 SEPAXACRBMOORU-UHFFFAOYSA-N 476.508 4.918 0 1 JJAF CC(C)CCCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 101013765 ICMGZHSYWRQGOU-YPCDYVTLSA-N 454.636 4.923 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(F)cc3)cc2o1 103249989 XMPOFQWNHXAUKI-UHFFFAOYSA-N 497.534 4.651 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2C(C)C)c(C)c1 105223377 CCAHZMHMXGHVRR-BGYRXZFFSA-N 461.610 4.999 0 1 JJAF Cc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c1OCC[C@H]2C 114358261 KQZDCBKFTBDXNT-QGZVFWFLSA-N 450.535 4.571 0 1 JJAF Cc1ccccc1[C@H]1CCc2cc(Oc3nc(C)c(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1 145550232 YYDRNHUFUAYSJK-XMSQKQJNSA-N 450.560 4.825 0 1 JJAF CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)nc1)OC31CCOCC1)[C@@H](O)CC1(CC1)[C@H]2O 147025890 SPHLYFHYHFTUAM-BJQRDSPESA-N 490.522 4.995 0 1 JJAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1C(=O)N(C)C 169696157 QCWGSHWSXHKGAR-RPBOFIJWSA-N 472.541 4.537 0 1 JJAF CCOc1cc(-c2nncn2C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207723269 OPZXBOZQFGGJIL-UHFFFAOYSA-N 483.576 4.807 0 1 JJAF Oc1cc(O)cc(/C=C\c2cc([C@@H](Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1 220509521 JABUEXRBDJUPEK-GRNBLTPTSA-N 488.492 4.876 0 1 JJAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4[C@H](C)O[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](O)C[C@H]12 238781365 FENUJOYRHRQVCD-BMUCSVBKSA-N 460.655 4.849 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@H](C(=O)O)[C@@H]23)c1 261169683 SQPUPAACQRNHPK-OOBGNFGASA-N 489.656 4.670 0 1 JJAF COc1cc(C(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 299851094 FDKPTHVOJQHIML-NRFANRHFSA-N 474.513 4.741 0 1 JJAF O=c1cc(CO)oc([C@@H]2C=C(c3ccccc3)Oc3c(Cl)cc(Br)cc32)c1O 299869058 TWVGGVMDJZDKFI-OAHLLOKOSA-N 461.695 4.819 0 1 JJAF COc1ccc(OC)c([C@@H]2/C(=C(\O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)C(C)=Nc3nnnn32)c1 299875814 DNGPVTLFJMVZTI-IGEVLNPESA-N 455.559 4.633 0 1 JJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(C)c3[nH]2)cc1 586948427 IKCAKUFLFUWBGP-UHFFFAOYSA-N 467.547 4.755 0 1 JJAF Cn1cc(-c2ncc(-c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)s2)cn1 587021129 FNZBZHPZIGBEAE-UHFFFAOYSA-N 470.967 4.541 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc2c1 587142646 JFWFLIMCZCDENB-AWEZNQCLSA-N 485.151 4.646 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cccc(Br)c32)[C@@H]1c1ccc(F)cc1 587323986 OKMRAJLXAUJJRW-XMSQKQJNSA-N 454.251 4.500 0 1 JJAF C[C@@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369762 OOSVBMIETLQCTB-UNMCSNQZSA-N 496.343 4.760 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)(c1ccccc1C(=O)O)O2 587370040 AOVFUXUDFQUABE-QHCPKHFHSA-N 452.304 4.947 0 1 JJAF COc1cc(C(=O)Oc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc(OC)c1OC 587401850 ZDQAHKONFRNNLY-NRFANRHFSA-N 463.486 4.529 0 1 JJAF COc1cc2c3c(c1)O[C@](C(=O)N1CCCc4ccccc41)(c1cn(C)c4ccccc14)[C@@H](C2)C3=O 587430640 KHTLEJNIPWRXLM-CHJDUVSTSA-N 478.548 4.809 0 1 JJAF Cc1cc2c(nc1[C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)OCCN2C(=O)C(C)(C)C 587597527 VMYVSLZYSABHGD-HYBUGGRVSA-N 474.513 4.570 0 1 JJAF COc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1c(O)cc(O)cc1O2 587610653 QCAKCKHJGNASIK-SHQCIBLASA-N 470.433 4.823 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc4c(c3)CCC4)c(=O)c3ccccc23)c(O)c1 587665573 SJNDRVRNBABGLT-UHFFFAOYSA-N 453.542 4.793 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3c(C)nc4ccccn34)c(=O)c3ccccc23)cc1OCC 587669702 MLJFFSPUSLVKLV-UHFFFAOYSA-N 468.513 4.506 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Br)=CN(C)C=C2Br 587686024 VFOZLDZKMVVMIN-QMMMGPOBSA-N 481.001 4.736 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CC[C@H]2N(C(=O)OCc2ccccc2)C1 587770824 RGIJKNONJSZOOE-WOQUNZBASA-N 459.359 4.749 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@](c2cccc(CN3CCCCC3)c2)(C2CC2)N1 962628951 HXEGWZRVUMUXOD-OFVILXPXSA-N 474.523 4.824 0 1 JJAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(C3OCCO3)cc2)(C2CCC2)N1 962706195 WTYMYARXCZYBNU-NFBKMPQASA-N 465.443 4.533 0 1 JJAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](Cc2nc3cccnc3[nH]2)N1C(=O)c1ccc(Cl)cc1 963013314 JOYWWTPGTXSQBO-NHCUHLMSSA-N 485.931 4.528 0 1 JJAF COc1ccc([C@@]2(c3cccc(OC)n3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963172914 OGSJACZNJSWPDW-WMZHIEFXSA-N 492.881 4.662 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)CC3(C(=O)O)CCC3)nc(Cl)nc21 963928339 KXAALJIDZJOYFA-HSZRJFAPSA-N 469.973 4.689 0 1 JJAF O[C@@H](c1cccnc1)C1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1 1772622669 QFOBMYMTETWMGS-JOCHJYFZSA-N 453.468 4.989 0 1 JJAF CC(C)(C)NC(=O)C1(C)CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772623065 NHZWYHIQLGLMFJ-UHFFFAOYSA-N 476.543 4.870 0 1 JJAF CC1=CC[C@@H]([C@@H](C)[C@H]2C[C@@H](O)[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)[C@@H](O)C[C@]23C)OC1=O 1857568153 IWULFPXTAXSAEF-DONOBBAXSA-N 496.644 4.567 0 1 JJAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(C(=O)OCC)CC1 2356729215 NTGYFRAAGSANQU-KMDXXIMOSA-N 478.674 4.720 0 1 JJAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)[C@H]4CCCC[C@@H]4C(=O)O)C=C3C)[nH]c2c1 2356775837 OWRPIZYLRCIWQX-UUWFGAOWSA-N 481.637 4.976 0 1 JJAF COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)NCc2ccc(C(C)C)cc2)sc1=O 61896391 WSUAXEBVJRILIK-UHFFFAOYSA-N 452.576 4.531 0 3 JJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214641 SGZJGTDIQUKPCZ-HQMSXXKGSA-N 481.431 4.891 0 1 JJAF O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(F)cc3c2O)cc1 13440354 QQSYCHMUJRGOBQ-UHFFFAOYSA-N 456.470 4.841 0 1 JJAF CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Cl)c2)o1 13490399 ZADAIXZDJYDNJE-UHFFFAOYSA-N 493.951 4.689 0 1 JJAF CN[C@H](CC(C)C)C(=O)NC1CCN(C(=O)CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13585489 RPNOSIHPBAAKBQ-AREMUKBSSA-N 485.619 4.618 0 1 JJAF CC(C)CCC[C@H](CCC[C@H](C)CCC[C@@H](C)COS(=O)(=O)O)COS(=O)(=O)O 14615365 WOCUWJQHAIJZGY-GUDVDZBRSA-N 460.655 4.681 0 1 JJAF biogenic Cc1ccc(CNC(=O)c2ccccc2N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](C)N3C2=O)cc1 15969706 GGRVGIMWQOCWGQ-IQGLISFBSA-N 478.552 4.861 0 1 JJAF biogenic CCC(=O)O[C@@H](c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1ccccn1)C(C)C 29241728 XFXRECYNQQWGHJ-OAQYLSRUSA-N 461.440 4.845 0 1 JJAF CCN1CCN(CCN2CCC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 58592907 SYLPTLBCKNCSQZ-NXFCCEIPSA-N 486.748 4.894 0 1 JJAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)NCCC4=CCCCC4)C3)cs2)c1 82081220 TXLSFGLTPAMXTD-LJQANCHMSA-N 483.634 4.686 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82197536 CBMYCNRSMCOXMQ-FCWSPTCVSA-N 452.570 4.588 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82200335 PQSLTSISPUEVEA-VWNXMTODSA-N 493.579 4.548 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cc(OC)ccc1OC 82213363 FEODKNXMJVNCQG-ZCYQVOJMSA-N 496.648 4.718 0 1 JJAF O=C(NCc1ccccc1)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 84652687 BTTUVVLDQQIVBV-UHFFFAOYSA-N 459.527 4.730 0 1 JJAF COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2ccc(F)cc2F)c1C(F)(F)F 96272942 KHJKIOVELDJAMF-UHFFFAOYSA-N 463.362 4.938 0 1 JJAF COc1cccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c4ccccc4nc-3c2O)c1 100705769 ODTIYGUGAHRAQT-UHFFFAOYSA-N 462.575 4.590 0 1 JJAF Clc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5o4)CC3)o2)cc1 103178919 YSVJFPZOHSKGRP-UHFFFAOYSA-N 455.971 4.836 0 1 JJAF CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N(C)C(C)(C)C1=O 114058197 DNINFVCYBLXEAC-UHFFFAOYSA-N 498.464 4.783 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C 142682938 XSNMDMSHDAOPPM-AVRDEDQJSA-N 477.556 4.943 0 1 JJAF CC(C)[C@](O)(c1ccc2cc(OCC(F)(F)F)c(OCC(F)(F)F)cc2c1)c1c[nH]nn1 169338915 XJVOQAFXKZKDRC-FQEVSTJZSA-N 463.378 4.732 0 1 JJAF C[C@@H](COc1nccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC[C@H]4N=O)[nH]2)n1)N(C)C 169686160 RJWYJMBVHFBGLF-HRAATJIYSA-N 469.549 4.678 0 1 JJAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169695883 NIDGMTMZMPZFNW-FTJBHMTQSA-N 490.556 4.564 0 1 JJAF CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](CC(=O)O)C1 200625374 KXWWUKKXHUIFHL-PKTZIBPZSA-N 492.572 4.993 0 1 JJAF CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CCC(CC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)NCCNCCNCCN 299846654 JDDZHYYGMKWQHD-JRQWNXCRSA-N 460.795 4.788 0 1 JJAF O=c1sc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2n1CCN1CCCCC1 299856837 CGWZJJZXFPMTNW-UHFFFAOYSA-N 467.616 4.503 0 1 JJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)C1 299882588 QAHGLXAQQWCAFB-PIPMEXSNSA-N 487.959 4.697 0 1 JJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)c(Br)c2[nH]1 586936535 IOSLAPYPJWQUHI-HNNXBMFYSA-N 460.756 4.794 0 1 JJAF CC(=O)N[C@H](Cc1nc2ccc(Br)c(C)c2[nH]1)c1ccc(Br)cc1 586984064 BUOXKXFMDPTQGK-MRXNPFEDSA-N 451.162 4.816 0 1 JJAF O=C1c2ccccc2-c2cc(-c3ccn(S(=O)(=O)c4ccccc4)c3)nc3ccc(O)c1c23 586993885 KVEBUKWLEZLWCL-UHFFFAOYSA-N 452.491 4.857 0 1 JJAF CCS(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587019022 CYCHNRXMBAKEAD-UHFFFAOYSA-N 468.423 4.895 0 1 JJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cs1 587019811 WWIILWCJCHBDER-UHFFFAOYSA-N 453.837 4.668 0 1 JJAF CC(C)OC(=O)C1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)CC(F)(F)C1 587131597 PLIIIGDVPLCTKF-UHFFFAOYSA-N 483.924 4.636 0 1 JJAF COC(=O)c1ccnc2[nH]c([C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc12 587199377 DDHABLPXOBKEGY-HNNXBMFYSA-N 456.502 4.686 0 1 JJAF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2c(O)nc(N)nc2[nH]1 587225887 QEAXJIDTGZWRHX-NRFANRHFSA-N 486.576 5.047 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3NCCNc3ccccc3C(=O)O)nc2c1 587230702 HWTBRYZRDULBFM-UHFFFAOYSA-N 464.909 4.892 0 1 JJAF CCOc1cc(Br)c(Br)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1O 587375535 DIFVLNBTTYIJLJ-CYBMUJFWSA-N 471.145 4.913 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4cc(C=O)ccc4OC)c(OC)c1)[C@@H](C2)C3=O 587443744 PHXBINJOCOFLNQ-DCFHFQCYSA-N 460.482 4.593 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(C)cc(O)c2C(=O)c2c(O)cc(OC)cc21 587480054 MWYHZBZTYROSGV-MHZLTWQESA-N 460.482 4.526 0 1 JJAF O=C1C[C@@](c2ccc3c(c2)OCO3)([C@@H](O)c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1 587534873 GOTUTLIRSYZECS-WUFINQPMSA-N 472.493 4.617 0 1 JJAF CC(C)COc1cccc(OCc2nc3c(I)cnc(Cl)c3[nH]2)c1 587566035 QLBDCHOXYSULSP-UHFFFAOYSA-N 457.699 4.830 0 1 JJAF Cc1ccc([C@@]2(CCC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587614635 TYEIMAJCCSSELH-RCZVLFRGSA-N 466.511 4.833 0 1 JJAF COc1ccc2c(c1)O[C@H](c1ccccc1)C(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616885 NLRHTSYSCNXOQC-HWUUJZMBSA-N 480.472 4.961 0 1 JJAF Nc1nc2c(s1)[C@]1(C[C@H](c3ccccc3)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619404 SDJHGNANLJUARM-BSBLBABLSA-N 456.523 5.018 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cn4cc(Cl)ccc4n3)c(=O)c3ccccc23)cc1OCC 587668307 JNAZZOPGSLBVSV-UHFFFAOYSA-N 488.931 4.851 0 1 JJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1Br 587681161 WSJKWTPFENPIJV-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(O)ccc2I)N1 587737821 HOOQVQJLNFSOLL-PWJLMRLQSA-N 462.100 4.522 0 1 JJAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587791079 FIMZBCZYASVARM-GIPWTMENSA-N 475.314 4.785 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808269 OCCCHXIIYNJHLC-JBEBIEQOSA-N 470.338 4.651 0 1 JJAF CN1CCN(c2ccc(-n3c(O)ccc3OCCCc3ccccc3)cc2Br)CC1 587937817 VXJUIGYVLIDWOR-UHFFFAOYSA-N 470.411 4.709 0 1 JJAF O=C(NCc1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 653796390 HJHUWAOPWTWHFZ-UHFFFAOYSA-N 450.558 4.768 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1cc(F)c(F)c(F)c1)C1CCC1 963138361 GMOHIUYVKBTZBH-OPAMFIHVSA-N 468.497 4.851 0 1 JJAF O=C(Nc1cccc(OC(F)(F)F)c1)[C@]1(c2c[nH]c3ccccc23)NCCc2ccc(O)cc21 963343368 UUKUOGCHZDPEPN-DEOSSOPVSA-N 467.447 4.800 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(Cl)cc1)CC2 1857642897 BXWVUXXPSSGCOI-FQEVSTJZSA-N 495.959 4.819 0 1 JJAF O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 1857656096 KGAHOKNCHNYPRV-UHFFFAOYSA-N 471.992 4.885 0 1 JJAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)CCC[C@@]3(C(=O)O)CC[C@@]21C 2356518641 WTVAPMRYHVJLGC-COLQPUOUSA-N 460.655 4.539 0 1 JJAF O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 201472853 GAWPOJZFQXDOOI-MRXNPFEDSA-N 457.313 4.816 0 3 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)c1OC 767572 NROFLYWUAQNKQU-RDGATRHJSA-N 482.939 4.947 0 1 JJAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 769632 DMDPDISTYRKFJD-XGSJXSIHSA-N 493.607 4.717 0 1 JJAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 771972 FAXVYFJFEBUXIQ-BDYUSTAISA-N 490.003 4.547 0 1 JJAF CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1cc(OC)c(OC)c(OC)c1 1856554 FQAXSMLGALNSSS-UHFFFAOYSA-N 451.401 4.595 0 1 JJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076233 CRYUUAMSDGDWMY-UNCTUWKVSA-N 471.601 4.818 0 1 JJAF O=C(NCCCN1CCCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4206071 ISYHFJDGPRECQI-RBBKRZOGSA-N 464.368 4.826 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4208071 PBSZXTDEGHGTEO-FBILRYNDSA-N 478.976 4.550 0 1 JJAF CCN(CC)CCOCC[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(OS(N)(=O)=O)cc1C[C@H]3C 6733285 ASNNHMZDKNSENI-FYUXVVBBSA-N 492.726 4.736 0 1 JJAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF 13736729 DNRUKMHRMHWNMH-MANSERQUSA-N 459.343 4.539 0 1 JJAF COC[C@H](C)Oc1cc(OCC(F)(F)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 14210306 PPIYZEGVMJHCLQ-INIZCTEOSA-N 486.471 4.617 0 1 JJAF CC(=O)O[C@H](C)CCCCCCCCC[C@H](Cc1cc(O)cc(O)c1C(=O)O)OC(C)=O 15117872 UMPYSWIBHHFTJZ-IIBYNOLFSA-N 452.544 4.733 0 1 JJAF biogenic C[C@@](O)(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 23360852 AIFFHNCKAUEKKT-GDLZYMKVSA-N 480.599 4.986 0 1 JJAF FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12 26502709 HRGMZILFVYLNFG-UHFFFAOYSA-N 478.478 4.603 0 1 JJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2ncnc(OC)c2C1 26658089 DAQRADKKYACIIM-VWLOTQADSA-N 472.633 4.932 0 1 JJAF CN(C)[C@@H]1CN[C@@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)C1 28469332 COCQMKQAGWBUFU-LADGPHEKSA-N 473.617 4.915 0 1 JJAF Cc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1 49792536 CCJLDYTVWAENSM-NZQKXSOJSA-N 473.568 4.960 0 1 JJAF COc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 58581408 LCFFBPYMODXLDG-CSMVZQPBSA-N 473.552 4.725 0 1 JJAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccc(C(C)(F)F)cc1 64274855 UICICMPNNHTAOJ-FOIQADDNSA-N 473.520 4.608 0 1 JJAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 66058809 OVIFYDLRVFZMCZ-NRFANRHFSA-N 471.340 4.899 0 1 JJAF CN(C)CC(=O)N(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66099530 YYGKRZLUPFMHEV-OAQYLSRUSA-N 489.616 4.835 0 1 JJAF CC(C)=CC[C@@]12C[C@H]3[C@H](O)[C@@](C(=O)c4ccccc4)(C1=O)C(=O)[C@@](CC=C(C)C)(C2=O)C3(C)C 66136601 PAPKGYKIUKVJKN-VZLXZBJWSA-N 462.586 4.683 0 1 JJAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143670 YJFFWVMVRIAYOF-DLBZAZTESA-N 468.598 4.642 0 1 JJAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1nc(C3CC3)nc3ccccc13)=NC2 96172516 XMBQDZIUFNFWAQ-GBXCKJPGSA-N 478.600 4.988 0 1 JJAF CN1CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[C@H](CO)C1 96273995 SWAMPJYZRSFGGO-VWLOTQADSA-N 458.631 4.858 0 1 JJAF N#Cc1c(SCc2cc(=O)[nH]c(=O)[nH]2)nc2c(c1-c1ccccc1)CC/C2=C\c1ccccc1 96602646 ORXIWFKVGQVCOG-CPNJWEJPSA-N 464.550 4.776 0 1 JJAF COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c4ccccc4nc-3c2O)cc1 100703868 VVMCCIILMCBPMF-UHFFFAOYSA-N 482.565 4.921 0 1 JJAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)N3CCC3)c2)cc(-c2ccc3ncsc3c2)n1 141821522 QJSASJRVRYFQSO-MRXNPFEDSA-N 459.575 4.846 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327954 RIHPGEQRXLDFCB-WRALFONMSA-N 493.357 4.969 0 1 JJAF CCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2ccccc21 169703218 JKWZKZPFDPCKGC-UHFFFAOYSA-N 462.525 4.931 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cnccn3)ccc12 206105559 HGTKLJHZFGAFLG-UHFFFAOYSA-N 460.437 4.520 0 1 JJAF CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1 299825787 FVEHYQSBYVXTOO-UHFFFAOYSA-N 481.570 4.858 0 1 JJAF Clc1ccc2c(NCCNCc3cn(-c4ccnc5cc(Cl)ccc45)nn3)ccnc2c1 299859940 IPUOYYCFEBDVJC-UHFFFAOYSA-N 464.360 4.872 0 1 JJAF CC(C)CCOc1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586963035 XBLMZYJQUPRWIM-JTQLQIEISA-N 452.378 4.681 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1Br 586979699 VCSOYNXAJPTAFR-UHFFFAOYSA-N 454.044 4.896 0 1 JJAF COc1c(F)cc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1F 587134894 WFNHRALYZCQFNX-UHFFFAOYSA-N 491.542 4.516 0 1 JJAF O=C1C[C@H](c2cc(I)nc3c2OCCC3)Oc2c1ccc1c2CCCC1 587508635 WSYRHDVWEPAIKF-GOSISDBHSA-N 461.299 4.597 0 1 JJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(C[C@H]2C1)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 587591160 DVLLJBGYBQFILG-NNAWREIYSA-N 451.519 4.760 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(/C=C\C(=O)O)=COc1ccc(Cl)cc12 587694034 GBDFHJLHHMCNRA-LNIZBIBKSA-N 464.718 4.937 0 1 JJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587770201 RAGKRMAIXHKYTN-HUJREVKFSA-N 489.429 4.793 0 1 JJAF COC(=O)c1cc(Br)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587842873 GVCUNCBGCNVPOG-WJWGPLDTSA-N 463.166 4.822 0 1 JJAF COc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587931984 QFHCIPUAWAJYSS-UHFFFAOYSA-N 461.465 4.982 0 1 JJAF N=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)c(F)c2)CC1 621476446 YTCIBURYXHXMLU-HDJSIYSDSA-N 486.346 4.724 0 1 JJAF COCC1C[C@@H]2CC[C@H](C1)N2c1nc(O[C@H]2C[C@H]3C[C@H]2CN3)nc2scc(-c3ccccc3)c12 653686474 WRCUZHDXFVJCBO-LNIJHEBXSA-N 476.646 4.881 0 1 JJAF Cc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675914 XDCOUZZGFQVUQV-ZCPNSVDISA-N 472.585 4.776 0 1 JJAF Cc1ccc(C)c(-n2ncc([C@]3(C)N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)c2C)c1 962695928 CXKPFIGZWYNWKF-NZQKXSOJSA-N 461.459 4.818 0 1 JJAF COc1ccc(C)cc1-c1nc2sccn2c1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960389 FYYGZTZFNRQYCC-FOIQADDNSA-N 489.931 5.000 0 1 JJAF COc1cc([C@@]2(CC(=O)C(F)(F)F)NCCc3cc4cccc(OC)c4nc32)ccc1OC(F)F 963049168 ASXKSSSRSITWKR-HSZRJFAPSA-N 496.432 4.764 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@H]2C[C@]3(N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)[C@]21C 963197968 UUTOHTCNJPEWES-BHINWFLXSA-N 474.907 4.572 0 1 JJAF C[C@H](CCc1ccccc1)NC(=O)C[C@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963200031 WXWQNFCELYVAPB-SXHVTTPXSA-N 482.930 4.701 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1ccc3oncc3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963731329 OVLKQZTWAMQLOS-AREMUKBSSA-N 481.508 4.683 0 1 JJAF CC(=O)NCc1c(S(=O)(=O)C(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br 1857644132 BEAZXDAWMOBRBS-UHFFFAOYSA-N 486.693 4.666 0 1 JJAF CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 2356330286 HXIWIJLQILMUQA-POWYHZRHSA-N 466.622 4.640 0 1 JJAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 2356634345 DGTUWMQOBVBQIV-PWRODBHTSA-N 453.627 4.978 0 1 JJAF Oc1cc(O)cc(C=Cc2cc([C@@H](Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1 2356739200 JABUEXRBDJUPEK-DEOSSOPVSA-N 488.492 4.876 0 1 JJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCc1ccccc1OC 770044 NUZTVHAWBKUUDQ-BDYUSTAISA-N 473.573 4.568 0 1 JJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791045 XDWHWWHIBOSQPX-RTWAWAEBSA-N 494.510 4.675 0 1 JJAF CCCN(CCC)C(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2110906 XSXROPBHDZITNK-HHHXNRCGSA-N 458.562 4.670 0 1 JJAF biogenic COc1cccc2c(C(=O)N[C@@H]3CC(C)(C)CCC3(C)C)c(C)n(CCN3CCOCC3)c12 13817319 ZKORURXUCODWEM-JOCHJYFZSA-N 455.643 4.625 0 1 JJAF CCC[C@@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 14976850 REGGUSMKWKQUJO-QGZVFWFLSA-N 455.420 4.994 0 1 JJAF O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCCNS(=O)(=O)c2ccccc2)c1 27758600 WHSSOYNNHOWWJE-MFKUBSTISA-N 464.587 4.679 0 1 JJAF CCCCN(C)C(=O)[C@H]1CCCN(Cc2ccc(CN3CCC[C@H](C(=O)N(C)CCCC)C3)cc2)C1 34025989 UAIZRONXXKKKNF-NSOVKSMOSA-N 498.756 4.628 0 1 JJAF CCCCc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)NC3=O)c2c1 40404542 SVAWQHDMKVZCEX-UHFFFAOYSA-N 453.336 4.949 0 1 JJAF CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN(C)C)c2)CC(C)(C)c2c1[nH]c1ccccc21 45368417 QIWSBARWQJTSAO-UHFFFAOYSA-N 489.616 4.834 0 1 JJAF Cc1cccc(-c2nn(C(=S)Nc3ccc(C(N)=O)cc3)cc2-c2ccnc3ccccc23)n1 53294927 WULFKLRSVFPISC-UHFFFAOYSA-N 464.554 4.813 0 1 JJAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 72186761 SXYZQZLHAIHKKY-HLHNMYILSA-N 495.031 4.595 0 1 JJAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2ccccc2)n1 82074164 IDFIOWJSJKOGHX-QHCPKHFHSA-N 477.630 4.822 0 1 JJAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143790 PDPGJWQHFBSOHD-RTBURBONSA-N 482.625 4.810 0 1 JJAF COc1ccc(-c2cnc(-c3cnc(N4CCC[C@H](C(N)=O)C4)nc3-c3ccccc3C)s2)cc1 82177452 ADMQZPSVDMEQDV-IBGZPJMESA-N 485.613 4.953 0 1 JJAF NC(=O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2Cc1ccccc1F 82190820 GDMWWWIRIJJKJZ-UHFFFAOYSA-N 499.468 4.591 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCc2cccc(F)c2)cc1Cl 82191007 IDJVTHKPLXTEAA-INIZCTEOSA-N 493.970 4.727 0 1 JJAF COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 95572196 ODEIUBHPOCSQNG-TXWZOQMOSA-N 466.488 4.614 0 1 JJAF CC(C)(C)[S@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO 95668798 XTQXNAKAMABTRA-XSJBNIOMSA-N 482.577 4.954 0 1 JJAF CNC(=O)c1ccc(NC(=O)c2cc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1F 96258145 VAYGNSRWLDCVEQ-SNVBAGLBSA-N 496.297 4.712 0 1 JJAF COc1ccc(OC[C@H]2c3cc4c(cc3CCN2C(=O)c2cccc(Cl)c2)OCO4)cc1 96271940 ZOLGNMAXZHXFFC-QFIPXVFZSA-N 451.906 4.896 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCC(F)(F)CO2)C(=O)[C@@H](C)CNCc1cccc(O)c1 114098749 XHHXVPPZNWSUHG-KRWDZBQOSA-N 496.982 4.863 0 1 JJAF CC(C)(C)OC(=O)Cn1ccc2cc(CN3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)ccc21 114336412 RSVIPIAJFPYMNJ-QHCPKHFHSA-N 459.594 4.936 0 1 JJAF CCCOc1ccc(N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 148555762 CUUCFWXHVBEGJQ-FQEVSTJZSA-N 488.556 4.689 0 1 JJAF CCN(C)C(=O)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 167575408 SQSDYVYXFNALQH-SFHVURJKSA-N 472.423 4.589 0 1 JJAF O[C@@H](c1ccccc1)[C@H](c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 169330036 QCGVQLMMJMSKAD-UIOOFZCWSA-N 450.966 4.661 0 1 JJAF CCCc1cnc(N2CCC([C@H]3Cc4cc(-c5ccc(S(C)(=O)=O)cc5F)ccc4O3)CC2)nc1 169337177 MDCOIDBGBQWHFK-AREMUKBSSA-N 495.620 4.859 0 1 JJAF COc1ccc(COC(=O)[C@H]2C(C)=NC(=O)N[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 169729929 LSXWTUAOGLJACN-UIOOFZCWSA-N 488.540 4.868 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@@H]1c1cccc(Cl)c1Cl 587054138 CNSAFCLSUFZMJQ-NRFANRHFSA-N 499.354 4.766 0 1 JJAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587096060 CVMFLLJKAOGTOC-SFHVURJKSA-N 458.514 4.762 0 1 JJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Br)ncc2[nH]1 587141489 RDBKWPWUNFMGMZ-AWEZNQCLSA-N 475.771 4.579 0 1 JJAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349061 TWIMEPRAUFLERE-SHQCIBLASA-N 473.456 4.869 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c(N)c(C)cc(Br)c21 587373271 SSFPKOKHOPDYLL-XMMPIXPASA-N 463.331 4.684 0 1 JJAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@]3(C2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587590896 DALPZMUWZQAMFZ-BQQUOAEZSA-N 451.519 4.904 0 1 JJAF CC(C)(Oc1ccc2c(c1)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)O 587596740 RQRJYEKRVIJCDH-AJTFRIOCSA-N 460.482 4.828 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)O)(c3cccc(Br)c3)C2)N1 587676407 DGCRGPRCUBQSRV-SEKRXSDASA-N 483.175 4.897 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3n2CCN(C(=O)OC(C)(C)C)C3)N1 587768979 FNTAOEDLZWXQBP-RNODOKPDSA-N 464.379 4.764 0 1 JJAF Cc1nc(C(=O)O)c([C@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587850231 CZUIPJYAFQCWNX-HOGDKLEQSA-N 467.385 4.939 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)N1 587851867 XTCJVRWDABAUPB-YPMLDQLKSA-N 481.214 4.717 0 1 JJAF CCCc1cc2c(=O)n([C@@H](C)C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)cnc2s1 587869724 QGOADARVWSOVTM-LBPRGKRZSA-N 491.495 4.598 0 1 JJAF O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 653753028 LHSKEHFVAPUBJR-CIAFKFPVSA-N 477.571 4.689 0 1 JJAF O=C([C@H]1Cc2ccccc2[C@](c2ccc(F)cc2)(c2cccc(CN3CCOCC3)c2)N1)C(F)(F)F 962763435 KJGDPPYSFRRTSL-VPUSJEBWSA-N 498.520 4.596 0 1 JJAF COc1ccc2c(c1OC)[C@]1([C@H]3C[C@H]4C[C@@H]1C[C@@](Cl)(C4)C3)N(C(=O)c1ccccc1N)CC2 963134513 ASBAJAIOKUBCFS-LTNYYRKLSA-N 467.009 4.997 0 1 JJAF COc1cc2c(cc1OC)[C@](C)(CC(=O)c1ccccc1F)N(C(=O)c1ccccc1N)CC2 963157326 PJTZRLAVWVKYKR-MHZLTWQESA-N 462.521 4.612 0 1 JJAF C[C@@H]1Oc2c(cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3c2C=CC(C)(C)O3)C(=O)[C@@H]1C 1772640311 OIORWJGKXHLTBP-OLZOCXBDSA-N 462.531 4.636 0 1 JJAF CCc1nc(-c2ccc(OC)nc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1 1857594500 CMGCBHQELQWOLW-UHFFFAOYSA-N 455.562 4.653 0 1 JJAF COc1ccc(-c2cc3ccc(OC)cc3nc2Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 1857604892 IOLYSDLOSXJBJI-UHFFFAOYSA-N 498.583 4.933 0 1 JJAF COc1cc(OC)c(-c2cn3ccc(N4CCCN(P(=O)(OC)OC)CC4)cc3n2)cc1Cl 1857613969 XUSCKFHXJLERAM-UHFFFAOYSA-N 494.916 4.585 0 1 JJAF COc1ccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 1857615393 BALSNDFJUJHCOK-BHIFYINESA-N 498.066 4.943 0 1 JJAF O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)N1CCNCC1 1857757893 ANMNQZATXMJWEF-KGVSQERTSA-N 470.544 4.718 0 1 JJAF COc1cc2c(cc1OC)CN(C(=O)/C=C/c1nc(-c3ccccn3)n(C)c1-c1ccccc1)CC2 1911579968 QDXLKWNPGDSBNF-OUKQBFOZSA-N 480.568 4.764 0 1 JJAF CC=C(C)C(=O)O[C@](C)(Cc1ccccc1)[C@H]1Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356322017 OPKSJUHXJDOEND-LEAFIULHSA-N 462.542 4.532 0 1 JJAF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@H](O)C[C@@]23C)O1 2356463848 OUXKQUWVLAYRTJ-PZSXWIPKSA-N 490.725 4.891 0 1 JJAF O=C(N[C@@H]1CN(CC2CCCCC2)CCC[C@@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 2356866365 WOUQDIYNYQXERJ-FTJBHMTQSA-N 454.586 4.540 0 1 JJAF COc1cc(O)c([C@@H](CCN2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 36378321 IAHVIMBCBUXBEG-PXNSSMCTSA-N 459.583 4.689 0 3 JJAF COc1cc(NC(=O)c2csc([C@@H](O)c3ccc(C(C)(C)C)cc3)n2)cc(OC)c1OC 206019442 HQBQEUJTGWOURD-FQEVSTJZSA-N 456.564 4.800 0 3 JJAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)c3ccco3)C2)cc1 791537 YZDYNWUMVHTVJC-UPVQGACJSA-N 478.564 4.833 0 1 JJAF CCCOc1ccc([C@@H]2CN3C(=O)CN(CCC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2130380 WKESFPORZYLLRC-KCWXNJEJSA-N 489.616 4.797 0 1 JJAF biogenic CC[C@H]1CCCCN1CC(=O)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21 8590038 LZFDXUZRNOQSES-NRFANRHFSA-N 460.574 4.916 0 1 JJAF COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1 13679905 WLTOIVIRGVHOAN-UHFFFAOYSA-N 481.363 4.529 0 1 JJAF Cc1ccc(OC[C@H]2O[C@@H](n3ncc(Cl)c(Cl)c3=O)C[C@@H]2Oc2ccc(C)cc2)cc1 27892805 KRTZGAYJXPDHMN-PWRODBHTSA-N 461.345 4.981 0 1 JJAF COc1ccc(CCCN2C=CC=C3C2=Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N3C)cc1 28638697 VHXFZNDBHXMEGT-UHFFFAOYSA-N 477.508 4.724 0 1 JJAF C[C@H](COC(=O)NC(C)(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976080 VLVJRTOYCPNRMD-CQSZACIVSA-N 489.421 4.594 0 1 JJAF COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H]3CCCC[C@H]3C)c(=O)cc1[C@H](NC(C)=O)CC2 35805876 PCMNDRFDYQXETH-NPFVIJTESA-N 480.605 4.854 0 1 JJAF biogenic CCCCc1nc2ccc([C@@H](C)N)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 40465566 KUOFZRUHQFFTOS-GOSISDBHSA-N 479.588 4.654 0 1 JJAF C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1 45191205 BOGRAOHADMPHOY-GOSISDBHSA-N 459.619 4.780 0 1 JJAF CCC/C=C/c1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60328835 HKMRGOQXTJLSIF-PSKZRQQASA-N 487.519 4.844 0 1 JJAF CN(C)CCNC(=O)C(CN)(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(C)(C)C)cc1 66104340 ALZRNKYUESVGGJ-UHFFFAOYSA-N 451.699 4.690 0 1 JJAF COc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1 73219033 VDIROQDFXHTFFO-UHFFFAOYSA-N 468.575 4.539 0 1 JJAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82129158 BZJDOIURNZJVEM-UHFFFAOYSA-N 497.590 4.992 0 1 JJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCCC(C)(C)C)c2cc1OC 82129633 USFKDMNLLXBVLD-UHFFFAOYSA-N 479.625 4.830 0 1 JJAF COc1ccccc1CCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccccc2)n1 82133555 QJKZLBLDUCCDJU-UHFFFAOYSA-N 470.548 4.918 0 1 JJAF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C[C@H](O)CSc1ccccc1F)CC2 84671937 KOAQVQBUZGCBRH-FNZWTVRRSA-N 453.579 4.944 0 1 JJAF CN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc(O)c5)n(C5CCCC5)c4n3)cc2)CC1 95573340 OGVYOMMGVQFAAH-UHFFFAOYSA-N 484.608 4.886 0 1 JJAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(C)c5)CCCCN4[C@H]3CO)cc2)c1 95603127 CUGASRBZJHCBGN-ULNSLHSMSA-N 490.669 4.584 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702403 UVWKNTLWVZHJSY-RDIUJVSASA-N 485.628 4.604 0 1 JJAF Cc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(Cl)cc2)s1 100705553 VXJVYMSASMIGDL-UHFFFAOYSA-N 482.978 4.775 0 1 JJAF O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2)s1)c1cc(-c2ccccc2)nc2ccccc12 103294737 KAZHHIOJRWHSBP-UHFFFAOYSA-N 486.578 4.980 0 1 JJAF O=C(Nc1nnc(Cc2cc(F)cc(F)c2)s1)c1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1 114192115 SBONFSMOJRSALT-GLRZTSSQSA-N 473.501 4.682 0 1 JJAF CC(C)COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 117126985 ARUKGTYPSXREJT-HHHXNRCGSA-N 470.529 4.617 0 1 JJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1cccc(F)c1)CC2 144069439 RMMRCFZJIZQMAA-UHFFFAOYSA-N 480.511 4.926 0 1 JJAF O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 169031457 YRIPLGKCIYJQGV-PEPAQOBHSA-N 454.655 4.683 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@@H]2C[C@H]3C[C@@H]2[C@@H]2[C@@H](C(=O)O)[C@@H]23)c1 169354197 SQPUPAACQRNHPK-MCMRNEGDSA-N 489.656 4.670 0 1 JJAF C[C@H](CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@@H]2OC(=O)C3=CCC[C@H]1[C@]32C)CC(=O)O 238765652 FANQOGXJPSTBOB-PJRLNDEMSA-N 468.590 4.958 0 1 JJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)cc1 586943820 GKGFREXXSSRINV-UHFFFAOYSA-N 453.376 4.514 0 1 JJAF CCOC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2c1 586968038 JLRUHJDQQZZXCP-HZPDHXFCSA-N 477.590 4.589 0 1 JJAF COC(=O)[C@@H]1c2nc3ccc(O)c4c3c(c2[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3)-c1ccccc1C4=O 586990993 JQEUBJOGCKJWCU-JKSBSHDWSA-N 485.536 4.685 0 1 JJAF Cc1cnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2c1 587011860 UQMIOBOVFGRYNV-CYCZDISDSA-N 475.974 4.896 0 1 JJAF COc1nccc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587012796 ZODSBXDDYIMOHS-DQKMBYLISA-N 491.973 4.596 0 1 JJAF Nc1c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)sc2cc(Br)ccc12 587030448 FJXRDQYPRKMPKA-UHFFFAOYSA-N 467.352 4.849 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587088513 YTXJGDRDTKFLAQ-PKNBQFBNSA-N 490.416 4.844 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@](F)(Cl)C(F)(F)F)[nH]c4c3)cc2)CC1 587090839 ZLSQRFRKUWPTPA-JOCHJYFZSA-N 497.924 4.529 0 1 JJAF O=C(CSCc1nc2ccc(Br)c(O)c2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113840 MTYUSGRDONQJQK-UHFFFAOYSA-N 460.275 4.922 0 1 JJAF Fc1ccc(I)cc1-c1nc2c(Cl)c(Br)cnc2[nH]1 587182967 RPKNAYJLJJNBOJ-UHFFFAOYSA-N 452.452 4.785 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4cc(C)c(C)cc4O[C@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O 587455331 MIPVGVJTKNYGTO-LVRGLSNDSA-N 472.493 4.529 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)ccc1N1CCOCC1 587539080 HMRLQAHMFDVEMK-URXFXBBRSA-N 482.330 4.694 0 1 JJAF C[C@H](Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br)C(=O)O 587542458 XZTBGAJXPIIGGC-SAWWVNKFSA-N 485.286 4.710 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CC(F)(F)F)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550673 VXHJFSFAPDPASW-VVFCZOMOSA-N 453.413 4.568 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555386 GLRPGHZJRTXBRK-URXFXBBRSA-N 456.853 4.995 0 1 JJAF CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cc(Br)c21 587683607 ODOCCUHZDQFVBS-GIPWTMENSA-N 482.191 4.803 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCO3)N1 587704686 JKFPOKJBHNZQMC-DGIBIBHMSA-N 474.248 4.616 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587715362 CHSBOGOHUXFWBQ-UZJPJQLHSA-N 490.291 4.745 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2cccc(S(C)(=O)=O)c2)N1 587734470 NPMNUGLKJLVLJF-PSLXWICFSA-N 492.385 4.957 0 1 JJAF Cc1ccc([C@@]2(c3ccc(CC(=O)O)n3C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587754798 MUVHASKVRHPXPT-IZHWHUGBSA-N 471.370 4.688 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)N1 587776264 WCORBBJZCZLDGX-YJGYRPNBSA-N 473.386 4.996 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cccc(C(=O)O)c12 587826680 LHOUACZRVOCJAH-OIRASMEMSA-N 466.306 4.657 0 1 JJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1Br 587863928 SRWDWWCDUIIYQQ-UHFFFAOYSA-N 475.286 4.733 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCN(C(=O)OCc3ccccc3)CC13CC3)N(C)[C@@H](C)C2 962571966 PKWYGCJLLJHWPA-UZTOHYMASA-N 450.579 4.598 0 1 JJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc3cc4c(cc3nc2Cl)OCCO4)N1 962694696 HPMSTKKAJVLXGJ-LPHOPBHVSA-N 482.817 4.506 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2cccc(Cl)c2)(c2cccc(CN3CC=CC3)c2)N1 962918490 IFQUPZMXTJCCOL-AHKZPQOWSA-N 462.952 4.742 0 1 JJAF COc1ccc([C@@]2(CCCCC(=O)O)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cn1 962956878 MJJIWJOFTBQGRK-XMMPIXPASA-N 478.511 4.649 0 1 JJAF CCOC(=O)CC[C@]1(c2ccc(OC)c(C)c2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963178566 LPIWEAXGWBWKMI-UZUQRXQVSA-N 499.913 4.862 0 1 JJAF COc1cccc(-c2nn(-c3ccc(F)cc3)cc2[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228097 MZKOYJKPGMIBEE-IAPPQJPRSA-N 494.526 4.924 0 1 JJAF Cc1cccc([C@]2(c3ccccc3Br)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963474138 UUIKGKHFSJTLQC-GBXCKJPGSA-N 452.348 4.662 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)C[C@H](NC[C@H]1CCOC1)CC3 1772593994 AFXZIXAEVGVTAE-NFBKMPQASA-N 471.626 4.657 0 1 JJAF Cc1ccc(-c2ncccn2)c(C(=O)N2CC[C@H]2c2n[nH]c(-c3ccccc3OC(F)(F)F)n2)c1 1772626615 PJGYTNQIRSYAMS-SFHVURJKSA-N 480.450 4.723 0 1 JJAF COc1ccc(C(=O)c2[nH]c3cc(OC)ccc3c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1857572552 FEGAZFDCRLWPMB-UHFFFAOYSA-N 490.512 4.694 0 1 JJAF COC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1Nc1cc(OC)c(OC)c(OC)c1 1857765460 YUBDPCQPKFOQHV-UHFFFAOYSA-N 459.520 4.988 0 1 JJAF CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCC5(N)CC5)cc4)c3)ccc12 1857771019 XPEUYRKTSFCLBQ-UHFFFAOYSA-N 482.540 4.509 0 1 JJAF CC[C@@H]1O[C@H](C(C)=CCC=C[C@@H]2[C@H](C)[C@@H]2C=C[C@@H]2O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]2O)CC=C1C 2356590154 FNEROPUOWZVKNI-HBKDUYNGSA-N 487.681 4.754 0 1 JJAF COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@@H]2C(C)C)cc1 2356664151 KRBRKUUTZIVYNO-KYPHJKQUSA-N 463.622 4.723 0 1 JJAF CC1=CC[C@@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2OC(C)(C)[C@@H](O)CC[C@]12C 2356802394 SEEJHSLFINRBHY-MIBQNSOUSA-N 492.741 4.993 0 1 JJAF CC1(CCC[C@H](O)CC(=O)CCc2ccc(O)c(OCN3C=C4N=CC=C4C3)c2)CCCC1 2356870393 XQSPQJSGCRZNTR-QFIPXVFZSA-N 452.595 4.900 0 1 JJAF COc1ccc(C2=NO[C@@H](Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccs3)C2)cc1 61959371 LWHNIYCWPZVERH-OAQYLSRUSA-N 472.570 4.743 0 3 JJAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 769929 NPVRRAISEOIVKJ-UNMCSNQZSA-N 473.451 4.652 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 4202228 WRONSAPABBEVEG-IXCJQBJRSA-N 485.628 4.581 0 1 JJAF O=C(c1ccc(O)cc1)[C@@H]1c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]1c1cc(O)cc(O)c1 13383258 NNTKNQXSDDQTKC-RGSZASNESA-N 470.477 4.816 0 1 JJAF biogenic O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(F)c(F)cc3c2O)cc1 13440361 KREAHRJTWBALEH-UHFFFAOYSA-N 474.460 4.981 0 1 JJAF CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1 13488664 JETWJZFQCFXJCC-NLJOTIRTSA-N 472.670 4.653 0 1 JJAF CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832655 ZOWDYQLVMFRFBS-UHFFFAOYSA-N 471.952 4.535 0 1 JJAF CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)/C=C/c1ccc(O)cc1 14827096 JZZJEBOMWXWTEY-IHJXCEHPSA-N 490.508 4.845 0 1 JJAF endogenous,in-man CCCCNC(=O)CCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 26573986 OVKIZNQCFVBPEM-UHFFFAOYSA-N 497.640 4.532 0 1 JJAF Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3ccccc3=O)c2n1 43009997 IKXBHTSFNHQQJK-UHFFFAOYSA-N 471.948 4.781 0 1 JJAF O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(CCNC(=O)c2cccc(Cl)c2)CC1 45168929 RMEXNSQQBFWDTO-FNORWQNLSA-N 480.823 4.671 0 1 JJAF Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(CC(C)C)CC4)cc3)nc(N(C)C)nc2c1 45245370 GOZXIWWTPDNZDG-UHFFFAOYSA-N 474.653 4.923 0 1 JJAF Cc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1-c1ccnc2c(-c3cccc(O)c3)c(-c3ccncc3)nn12 49054920 NHSOOSWIKATDPJ-GMAHTHKFSA-N 474.568 4.690 0 1 JJAF C[C@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82197270 LASAMHPHZJFACI-IGKWTDBASA-N 464.537 4.529 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 82212530 AMQGLJRZFDYMME-RPWZKSMPSA-N 496.692 4.809 0 1 JJAF COc1ccc(SC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84671935 DGBNDSUQEYGHKU-VWLOTQADSA-N 463.643 4.796 0 1 JJAF O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCN(C(=O)c1c(F)cccc1F)C2 96285168 NSDISEPQZGGKEO-UHFFFAOYSA-N 457.565 4.571 0 1 JJAF CC1=C(C(=O)NCCC(=O)N2CCCCC2)[C@@H](c2ccccc2)N2C(=N1)Sc1ccccc12 96932869 DDVQTLWQSXJLQL-XMMPIXPASA-N 460.603 4.502 0 1 JJAF C[C@H]1[C@H](CO)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]12 139877997 BKYUATYKTVXXBH-QFALGPHASA-N 474.726 4.939 0 1 JJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(Cl)c(Cl)c1 146100435 DWMYZHDZTBDFJZ-IFXJQAMLSA-N 464.393 4.831 0 1 JJAF c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCOCC4)ccc3n2)cc1 149359827 AWOMHOOAOCYXIG-UHFFFAOYSA-N 466.545 4.628 0 1 JJAF CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@H](C)N(C)C[C@@H]1C 169294843 PCBUCYJGAZFAEG-YTBWFMEISA-N 479.452 4.549 0 1 JJAF CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(F)(F)F 169309328 AGMANOLFSIXCKH-OAQYLSRUSA-N 497.832 4.874 0 1 JJAF CC(C)OCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696559 MKPZYSQTJQSPEH-BJKOFHAPSA-N 460.530 4.765 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2 169703905 FIZJSLYYMQWTHP-UHFFFAOYSA-N 494.595 4.635 0 1 JJAF N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1 169706508 PAWYOAJXAZJAQU-LSDHHAIUSA-N 453.534 4.554 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@H](Cn5ncc6cnccc65)C4)cc23)ccn1 219515000 BOHBNVKSQSHMNB-XMSQKQJNSA-N 465.561 4.667 0 1 JJAF CO[C@@H]1C=C2C=CCC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)[C@H]3CC(C)=C(CO)C(=O)O3)[C@H]12 238756114 JOGIQJMBLQWDHC-WHTJODGUSA-N 468.634 4.796 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cccnc2SC)C1 299886508 XHMWTPFNDPMSPG-NIDHPJLVSA-N 473.683 4.631 0 1 JJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)cccc12 586942217 TXWVWECEGSXCAU-UHFFFAOYSA-N 482.915 4.933 0 1 JJAF NS(=O)(=O)c1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(Cl)cc1Cl 586994463 TZKFPPZPVXKVJW-UHFFFAOYSA-N 471.321 4.773 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4c[nH]c5ccc(F)cc45)[nH]c3c2)cc1 587175671 XOOVPOJPKIMBGY-UHFFFAOYSA-N 450.495 4.584 0 1 JJAF CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(Br)cccc21 587325003 WCFNCDGFGHPOQI-WMZHIEFXSA-N 468.278 4.525 0 1 JJAF Cc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCOCC3)nc2c1 587595024 OCTAWMACXNNQRO-SHQCIBLASA-N 468.509 4.788 0 1 JJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCCOC 587599222 WLEBCBXFNLXYKS-ZEQKJWHPSA-N 450.487 4.909 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599357 WVSWMUHVLOBZTJ-OZXSUGGESA-N 450.487 4.691 0 1 JJAF Cc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cccc(O)c1C2=O 587609223 NRYHPNILQJSGQB-RBJSKKJNSA-N 466.445 4.562 0 1 JJAF CC(C)(C)OC(=O)NCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCCC1OCCO1 587623189 NKCLXSIHEHIOOW-UHFFFAOYSA-N 479.375 4.527 0 1 JJAF Cc1cc(Br)cn2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc12 587654766 ZKNXMFJRFWPDSF-UHFFFAOYSA-N 495.283 4.749 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Br)o3)c(=O)c3ccccc23)c(O)c1 587666413 YDDWPZNWBDQWHS-UHFFFAOYSA-N 482.334 4.659 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587667819 UEEOCLGQRQTEQL-UHFFFAOYSA-N 471.557 4.897 0 1 JJAF COC(=O)C[C@]1(c2ccccc2C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587712758 QMEFTLOIEZKWJE-NSPYISDASA-N 460.265 4.948 0 1 JJAF CCOC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587745591 WXVIRWWHMDKHHH-MCMMXHMISA-N 463.347 4.543 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587798472 OMPZLRFWCNMYAC-ARZCTJGISA-N 474.370 4.644 0 1 JJAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CSc1nncn1C 587843758 JIBUGMVKIWKRCQ-DMZKTXOQSA-N 491.430 4.815 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 587873406 YSKYBHSTGXBRKI-OALUTQOASA-N 479.552 4.945 0 1 JJAF CN1CCN(c2ccc3nc(-c4cccc(-c5cccs5)c4)c(-c4ccncc4)n3n2)CC1 653760677 OGBWSKFFKIHDAT-UHFFFAOYSA-N 452.587 4.939 0 1 JJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2ccc(OCc3ccc(F)cc3)cc2)N1 962634873 MQELSCVRELEWIQ-VXKWHMMOSA-N 461.411 4.992 0 1 JJAF CCCc1ccc([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962697845 BLWGJSOHSMVLRL-DENIHFKCSA-N 453.432 4.504 0 1 JJAF C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)NCCc1nc2ccccn2c15 962984669 FSPODPFNZJXDCX-AONRCCQJSA-N 475.677 4.750 0 1 JJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1ncco1)c1cc(Cl)ccc1Cl 963152172 UNODGYLTMATESO-VFNWGFHPSA-N 496.372 4.976 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(c3ncco3)C3CCC3)nc(Cl)nc21 963915407 MVXPJMOMOFDIIH-DEOSSOPVSA-N 464.957 4.861 0 1 JJAF C[C@H](NC(=O)C1CC(F)C1)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772608350 KCZFCDFKEQVKLB-RHDYFCGMSA-N 488.550 4.695 0 1 JJAF COc1c(OC[C@H]2CC2(F)F)ccc2c1CCN(Cc1ccc([C@H](C)NC(=O)C3CC3)cc1)C2 1772649582 CNBGVKSFOSIMNV-HTAPYJJXSA-N 470.560 4.875 0 1 JJAF Cc1noc(C)c1-c1ccc2[nH]c(C(=O)NCc3cccnc3)nc(=NCc3cccc(Cl)c3)c2c1 1857654628 NOTGWXHLCACYGU-UHFFFAOYSA-N 498.974 4.914 0 1 JJAF COc1ccc(NC(=O)N2CCN(c3nccc(Oc4cc(Cl)cc(Cl)c4)n3)CC2)cc1 1857747752 ZSCZVPLSDSYFDA-UHFFFAOYSA-N 474.348 4.938 0 1 JJAF C[C@H](CCCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356344639 CQSBSCBIGYDANS-UNXDHRHCSA-N 487.593 4.966 0 1 JJAF CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc(Br)cs2)cc1 3814631 HVSYEMBOCDOJFT-UHFFFAOYSA-N 451.289 4.786 0 1 JJAF O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)O 3918476 SDWSBMKMILEYGK-VHEBQXMUSA-N 494.603 4.598 0 1 JJAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4210034 JXSNVOIEHZQQNU-DGWZTRNLSA-N 487.987 4.884 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCN1CCCC1=O 4214895 LQVCWAREJSTNGT-YADHBBJMSA-N 451.970 4.622 0 1 JJAF COc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2OC(C)=O)CCc2cc(O)ccc2-4)ccc1O 13378525 QDTMSPUGALRFKA-DCFHFQCYSA-N 462.498 4.661 0 1 JJAF biogenic COc1ccc2c(C(=S)N(C)CC(=O)O)cc(Cc3ccccc3)cc2c1Br 13823552 JPFDOADPLZVGLG-UHFFFAOYSA-N 458.377 4.894 0 1 JJAF CC(C)C[C@H](N)C(=O)N1C[C@@H](C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 28238260 VEUPHLKEORACBD-DSBYRVASSA-N 480.612 4.739 0 1 JJAF O=C1C[C@@H](c2nnn[nH]2)Oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 29462260 IAGCJPRHIHQXHK-SANMLTNESA-N 479.496 4.612 0 1 JJAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2cccc(OC)c12 29470127 NDEOQCCJODDXSF-UHFFFAOYSA-N 451.534 4.902 0 1 JJAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2cccc(C(=O)OC)c12 29473935 QVGZPYIJLHJJOG-UHFFFAOYSA-N 479.544 4.680 0 1 JJAF CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 36221406 SOLYWHPCUILIER-FQYQUSJJSA-N 455.602 4.580 0 1 JJAF O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N[C@@H](c1ccccn1)C(F)(F)F 39353656 BCBRFDLCHZDEFE-GGAORHGYSA-N 459.443 4.576 0 1 JJAF CC(C)(C)c1cc(C(=O)Cn2c(NCCCO)nc3cc(N)ccc32)cc(C(C)(C)C)c1O 53243343 ZJMAIGXEAQQGDU-UHFFFAOYSA-N 452.599 4.596 0 1 JJAF CN1C(=N)C([C@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)C(=N)N(C)C1=O 58608598 PMYTVTUSZFPFBE-ATNAJCNCSA-N 459.333 4.633 0 1 JJAF COc1cccc([C@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(OC(C)=O)c(Cl)cc32)c1 59790569 MHYANEDOVYJLQT-UZUQRXQVSA-N 460.983 4.531 0 1 JJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OCCCCN(C)C)cs1 82075092 ZZCQQNCKEUTEDR-UHFFFAOYSA-N 482.606 4.698 0 1 JJAF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccccc2F)C1 82152573 FXDFCMAZUKJIIX-IRXDYDNUSA-N 462.525 4.742 0 1 JJAF O=C(OCCCCn1c(-c2cccnc2)nc2c(NCCCc3ccccc3)ncnc21)C(F)(F)F 82179886 IGAVOYXKSDXXHN-UHFFFAOYSA-N 498.509 4.819 0 1 JJAF CN(C)CCOc1ccc(-c2nc(-c3ccc4c(N)nccc4c3)c(-c3ccncc3)[nH]2)cc1 95589413 RRUFIJJHNROCPL-UHFFFAOYSA-N 450.546 4.877 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95589981 AWASFRPNDANHSX-JTTXIWGLSA-N 493.688 4.948 0 1 JJAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCC2CCCCC2)co1 100757263 PCRWOHMPDVYVEE-BPEMXEAKSA-N 480.605 4.896 0 1 JJAF O=C(c1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1)N1CCC1 144449235 CHSNUCJVBNKKJL-HSZRJFAPSA-N 496.537 4.650 0 1 JJAF COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1 148024397 HIVDHOVSADNOOW-KWMCUTETSA-N 499.523 4.932 0 1 JJAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@@H](C)CC[C@@]2(C)C(=O)CCC[C@H]21)OC(C)=O 169308914 CFAQHNXFFGIQEX-XSJKOPJOSA-N 450.572 4.522 0 1 JJAF CCOc1c(CN2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)cccc1Oc1cc(F)cc(Cl)c1 169325519 IXNWANYKIVGXQN-FQEVSTJZSA-N 487.959 4.666 0 1 JJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCN(C)C 169695236 LEKHGLGAPNTVNF-RPBOFIJWSA-N 490.625 4.854 0 1 JJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N(C)C)c1 169695518 JVCDTEMQGMMZLQ-RPWUZVMVSA-N 476.598 4.988 0 1 JJAF CCc1ccc(CCOc2ccc(C[C@H](NC(=O)[C@H]3CC[C@H](C(C)C)CC3)C(=O)O)cc2)nc1 253632807 CFUJMFMAHZSZIV-FXSPECFOSA-N 466.622 4.840 0 1 JJAF COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3cccnc3Cl)nn2)c1CC=C(C)C 299825783 FVDMMQGRJMQFGW-FLIBITNWSA-N 454.914 4.510 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 299864811 MYBJIOJLCOWPHU-GGAORHGYSA-N 471.504 4.881 0 1 JJAF CSc1sc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c(Cl)c1S(=O)(=O)C(C)C 586920286 ONUVRWVBCJJNQM-UHFFFAOYSA-N 456.014 4.734 0 1 JJAF Cc1nc2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1Br 587106423 BKQOUYWZKSHALO-AWEZNQCLSA-N 489.317 4.573 0 1 JJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cccc(Br)c2[nH]1 587106447 CIZBHVLXJZPFTC-AWEZNQCLSA-N 474.302 4.870 0 1 JJAF O=C1c2ccc(O)cc2O[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)[C@H]1c1ccc(F)cc1 587330377 OBJLTUGKQVXFTC-RBBKRZOGSA-N 478.419 4.592 0 1 JJAF C[C@@]1(c2c(F)cccc2N2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330886 ISSRMWLEFKCGDW-JYFHCDHNSA-N 451.469 4.781 0 1 JJAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340435 UYEPKIWGAPXSKE-HFZDXXHNSA-N 463.461 4.675 0 1 JJAF CCOC(=O)[C@@H](c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1)[C@H]1CCS(=O)(=O)C1 587366480 RRQOOAYPNDZZBZ-GAJHUEQPSA-N 479.554 4.738 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CC4(CCC(C)CC4)Oc4cc(OCC(=O)O)ccc41)[C@@H](C2)C3=O 587453257 NKORNVPQMGHTPN-OCIIGGJPSA-N 464.514 4.533 0 1 JJAF Cc1c(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1C 587581119 KBMKUOIYBRXSSV-CUBQBAPOSA-N 478.508 4.990 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nn(C)c3ccc(Br)cc23)N1 587680914 ILSMIWGJNGVFRW-VVVCHXIZSA-N 453.153 4.861 0 1 JJAF COc1cc(Br)cc(OC)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587684606 ZDKJSWWKHKSSGJ-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(F)c(-c3noc(Cn4ccnc4C)n3)c2)N1 962957041 SSNLGBOLUIGIQI-OSPHWJPCSA-N 456.525 4.924 0 1 JJAF CCC[C@@]1(CCCC(=O)OCC)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963143814 VDIARZQACUWQES-HHHXNRCGSA-N 468.594 4.713 0 1 JJAF COc1ccc(Cl)c2c1CCN[C@@]21CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 963270179 NULKOPFTCLSFEO-VUOPTRQTSA-N 472.069 4.986 0 1 JJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCF 1772618386 AOBSSMBVBFGYGD-ZXNZYJFHSA-N 462.553 4.709 0 1 JJAF COc1cc(N(Cc2ccc(C(F)(F)F)cc2F)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772624639 ZMKOVURELYACKT-DLBZAZTESA-N 466.431 4.568 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@H]2NCCC=C2c2ccccc2)cc1F 1772648910 ZMIJNJJKXQBRGJ-GOSISDBHSA-N 479.986 4.561 0 1 JJAF CC(C)(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(O)ncnc45)c3)CC2)c1 1857580599 RIVJXVMWOIAAEH-UHFFFAOYSA-N 456.594 4.636 0 1 JJAF Cn1c(SCCCNC[C@@H]2C[C@@H]2c2cc(F)ccc2OCCF)nnc1-c1ccccc1 1857595665 ABVUWVBSAIPHQT-ICSRJNTNSA-N 458.578 4.845 0 1 JJAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]12 2356575187 FEVCNFNUZYJNNU-GEMPJMHSSA-N 498.616 4.785 0 1 JJAF Cc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cn(C)nc1C 1341507 JZKZZFHKPCZALX-VWLOTQADSA-N 464.635 4.864 0 3 JJAF COc1ccc([C@H](C)NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)cc1OC 61895909 SSAXFTYSILEPAC-INIZCTEOSA-N 481.420 4.979 0 3 JJAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)O3)c1 61903933 QQZDWOCIQFWFBR-FQEVSTJZSA-N 457.408 4.548 0 3 JJAF CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(F)(F)F)c4)cn23)c1 61908482 RZOHPABQGJVBAL-UHFFFAOYSA-N 495.505 4.547 0 3 JJAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCCC1)C2 95570594 UFXKUTWZCRGKAI-CJAUYULYSA-N 493.431 4.972 0 3 JJAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4038798 IZCBLYUORNEJJX-LVPRMVSMSA-N 470.617 4.578 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4207138 KFUOQTASWQHJGM-XODKDNOYSA-N 495.776 4.753 0 1 JJAF COc1ccc(CNC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(OC)cc4)n[nH]c2-3)cc1 13492142 MKWUVXRDIPDDGF-UHFFFAOYSA-N 454.486 4.627 0 1 JJAF COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@@H](C1)C(c1ccccc1)(c1ccccc1)CC[S@]2=O 13781135 CPXJDCBDUXOLGC-QVKWFPSQSA-N 473.638 4.764 0 1 JJAF COc1cccc(N2CCN(CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)c1 13820579 HIDNLSFZMAQOQB-UHFFFAOYSA-N 467.613 4.987 0 1 JJAF C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C 29129868 QPPYSOHWFOUKPX-INIZCTEOSA-N 477.952 4.856 0 1 JJAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 72177148 OPTCRXWVMJKHKB-UHFFFAOYSA-N 465.800 4.926 0 1 JJAF CCCCN(CCCC)CCNC(=O)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(C)C 82070089 ANTKNFSBYUDULU-QFIPXVFZSA-N 458.672 4.583 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198108 CWPISWNNBLTVSI-FYYLOGMGSA-N 479.552 4.505 0 1 JJAF CC(C)N1C(=O)[C@H](CCCn2cnc3c(NCc4ccccc4)ncnc32)[C@H]1c1ccccc1F 84709425 ZVLHLSVFJWZGIG-ZJSXRUAMSA-N 472.568 4.966 0 1 JJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccc(F)c1)CC31CCN(CC2CC2)CC1 95793785 CMKQGWCIOZCQHO-RUZDIDTESA-N 463.597 4.608 0 1 JJAF COC(=O)c1cc(Br)cc(Br)c1NC(=O)CCSc1ccccn1 96283145 OGZOCCHVNSXEQO-UHFFFAOYSA-N 474.174 4.514 0 1 JJAF Cc1cc(Br)c(NC(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c(Br)c1 102387906 SWVBWXLRSRCLAV-JHJVBQTASA-N 459.178 4.828 0 1 JJAF COc1ccc(F)c(F)c1-c1cc(C(=O)c2nc3cc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccn1 118104646 QFPALJFKLKEVNR-UHFFFAOYSA-N 491.542 4.673 0 1 JJAF CCN(CC)C(=O)c1cc(Cl)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1 142157825 AINJYQJZHQACAH-KPKJPENVSA-N 498.004 4.702 0 1 JJAF 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CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2ccc(O)c(-c3ccccc3)c2)c1OCC 587927880 ZHHBIORBYOLEAJ-UHFFFAOYSA-N 481.545 4.930 0 1 JJAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1C(=O)NCCO 653666705 YPVFUVOSADEIBY-MOSHPQCFSA-N 484.581 4.637 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)[C@@H](c1ccccc1)S(=O)(=O)[C@H]2c1ccccc1 962961598 XPJQZOQTRDFWAC-JXCSDODESA-N 470.594 4.768 0 1 JJAF Cn1ccc2c1CCC[C@]21c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006999 ASXMUTAHDCBZQB-YIXXDRMTSA-N 473.960 4.891 0 1 JJAF COc1ccccc1Cn1ccc2c1-c1nc(O)c(S(=O)(=O)c3ccccc3)cc1CCC2 1772652778 QLEHQVYMQLSZQP-UHFFFAOYSA-N 460.555 4.634 0 1 JJAF Cc1ccccc1-c1ccc2nc(N)c(C[C@H](C)C(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1 1857579848 FQGNBTCHQHIBJD-NTAYIDDNSA-N 473.617 4.673 0 1 JJAF NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc([C@@H](O)CCF)ccc23)c1 1857582565 AABVYBZYXRYHCG-IBGZPJMESA-N 486.506 4.844 0 1 JJAF COc1ccc(C[C@H]2COC(=S)[C@@H]2Cc2ccc(I)cc2)cc1OC 1911578584 POZAZSSDAINOBN-DOTOQJQBSA-N 468.356 4.684 0 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](CNC(=O)OC(C)(C)C)C[C@H]2CCOC2)N1 587759012 ZSHBVQYUTSVLMO-GIQLZXEWSA-N 471.411 4.731 0 1 JJAF CCOC(=O)c1cc(OCC)n(-c2cc(C(=O)OC)c(Br)cc2Cl)c1OCC 587936215 HETRTUDFZJWKKW-UHFFFAOYSA-N 474.735 4.654 0 1 JJAF CCN(CC)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1 653782767 UXVARVGCFXSGCM-UHFFFAOYSA-N 471.513 4.592 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(c1ccc(Cl)nc1)N2C(=O)OC(C)(C)C 962707778 KUDCZKBTPXIYBN-BJKOFHAPSA-N 460.933 4.789 0 1 JJAF Cc1cccc2c1[C@@H](c1cc(F)cc(CN(C)C)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905580 YSMXAGCHCDUEFW-ZJSXRUAMSA-N 456.558 4.922 0 1 JJAF O=C(NC[C@H](c1cnc(C2CC2)nc1)N1CCC(F)(F)CC1)c1c(Cl)cccc1Cl 1772575872 AJGMVGBVXCRDTI-QGZVFWFLSA-N 455.336 4.863 0 1 JJAF COc1ccc(C2(OCCOCCn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1 1772654637 DQBPMHXISBFBPC-UHFFFAOYSA-N 498.579 4.915 0 1 JJAF Cc1cc(C)c(CNc2nc(-c3ccc(N4CCOCC4)cc3)nc3c2ncn3C2CCCC2)c(O)n1 1857583753 LTRNYLSELKZPDS-UHFFFAOYSA-N 499.619 4.775 0 1 JJAF COc1ccc(OC)c2c1C[C@H]1c3cc(Cc4ccc(N5CCOCC5)cc4)sc3CCN1C2 1857771297 DCPRODXNKOMGJH-VWLOTQADSA-N 476.642 4.848 0 1 JJAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccsc1 2356298749 ZFNLOUKBRHTBTE-CUYJMHBOSA-N 452.668 4.535 0 1 JJAF O=C1[C@H]2C[C@@H](CN2Cc2ccc(OC(F)(F)F)cc2)Oc2ccccc2N1Cc1ccccn1 2356298946 LMIUZLVDWGFXSP-RBBKRZOGSA-N 469.463 4.549 0 1 JJAF CCCCCc1cc(OC)c(OC(=O)c2c(O)cc(OC)cc2CCC)c(O)c1C(=O)OC 2356723224 BQVVGYRQMMYUCI-UHFFFAOYSA-N 460.523 4.806 0 1 JJAF Cc1ccc2c(c1)nc1n2[C@H](CN(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)COC1 2356726705 SURMJUARGSRXEZ-HSZRJFAPSA-N 485.540 4.515 0 1 JJAF COc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2C(=O)C2CCCCC2)cc1 61923140 HZPRMLFXPOUSIQ-TWJOJJKGSA-N 478.568 4.549 0 3 JJAF CCc1nc2ccc(C(=O)N(C)CCCN(C)C)cn2c1N(C)Cc1cc2ccccc2s1 61927866 CTYDGUHUKYMZNS-UHFFFAOYSA-N 463.651 4.772 0 3 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4076066 NFVXMRLVGQVUFA-MJRZITLZSA-N 453.341 4.748 0 1 JJAF CCN(CC)c1ccc(NC(=O)[C@@]2(NC(=O)OCC(C)C)CCc3cccc(OC)c3C2)cc1 13979172 ASVVYRSSYJMTRE-HHHXNRCGSA-N 467.610 4.790 0 1 JJAF Cc1cc(C)c(OC[C@H](O)C[C@@H](O)CC(=O)O)c(C(c2ccc(F)cc2)c2ccc(F)cc2)c1 26752986 RZFGGGCCEIXACO-DHIUTWEWSA-N 470.512 4.727 0 1 JJAF Clc1ccc2c(NCCCN3CCN(CCCNCC4CCCCC4)CC3)ccnc2c1 27638413 UXGGOTXAZVUPLC-UHFFFAOYSA-N 458.094 4.868 0 1 JJAF COc1ccc([C@@H](CC(=O)O)Cc2csc(CCCCNc3cc(N4CCCC4)ccn3)n2)cn1 28568706 WNVOEBNTIMVWEQ-HXUWFJFHSA-N 495.649 4.778 0 1 JJAF C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@@]21C 28705465 GACNKXBDAFNARY-VOCJDUCRSA-N 479.769 4.899 0 1 JJAF C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2 43169723 XQDFKGVDOCCXNS-NSYGIPOTSA-N 481.556 4.952 0 1 JJAF C[C@@H](ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)Nc1ccc(Cl)cc1 45340049 GINJNLXGJIKTDY-PSLIRLAXSA-N 456.770 4.858 0 1 JJAF Cc1nc2ccc(/C=C\C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH]1 51023988 HPYBNWLYXCWDPG-WDZFZDKYSA-N 481.644 4.922 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCc2ccco2)co1 82071410 ROIROSPKKXCAON-HSZRJFAPSA-N 475.570 4.591 0 1 JJAF CN(C)C(C)(C)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071679 KUUWCWAKYHMYRG-QFIPXVFZSA-N 497.686 4.725 0 1 JJAF COc1cccc(CCNc2nc(N3CCc4ccccc4C3)nc3cc(OC)c(OC)cc23)c1 82127860 HJTXHRURPGLLAV-UHFFFAOYSA-N 470.573 4.873 0 1 JJAF COc1cc(C(=O)N(CC[C@@H]2CCCN2C)C/C(C)=C/c2cccc(F)c2)cc(OC)c1OC 84604520 HCPJVGANHJFNTL-YHSGTQGLSA-N 470.585 4.882 0 1 JJAF NCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12 101696346 ZOSORUZZWBYIMO-UHFFFAOYSA-N 485.565 4.562 0 1 JJAF CCc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 103252124 MBASDDOGNAPLJY-AVJFOWIRSA-N 461.631 4.771 0 1 JJAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(C(F)(F)F)cc1)CC2 115317548 RJCOLWKHVTYCRE-PPJWLVRDSA-N 490.541 4.971 0 1 JJAF Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNC(=O)OC(C)(C)C)c12 118737996 ZFGOQXFXZPXILH-LLVKDONJSA-N 476.530 4.873 0 1 JJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4C)ncnc3cc2OC)CC1 141043397 AKKXAYSPWRKCHX-UHFFFAOYSA-N 452.942 4.900 0 1 JJAF CCc1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)sc1C 168712184 LNRVUHYHRIIHPZ-UHFFFAOYSA-N 463.611 4.781 0 1 JJAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC[C@@H]3CC3(F)F)c12 169686612 HHGQIIUMEQGGMA-AWEZNQCLSA-N 493.555 4.598 0 1 JJAF CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1 199853460 ZINWPUFMQUFWBV-UHFFFAOYSA-N 492.475 4.883 0 1 JJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@](O)(Cn5ncc6ccc(F)cc65)C4)cc23)ccn1 217719447 DJNCOBQAVLTXPU-RBISFHTESA-N 498.562 4.526 0 1 JJAF CC(C)(CN1C(=O)N(Cc2ccc(Cl)cc2)C(Nc2cccc(C(F)(F)F)c2)=C[C@H]1O)C(=O)O 221181377 DQAKUNBTVJPUFG-LJQANCHMSA-N 497.901 4.979 0 1 JJAF O=C(c1cccc(F)c1Br)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261159977 QSCWUOPMXMROKO-KMUNFCNLSA-N 459.237 4.684 0 1 JJAF COc1ccc(-c2nc(C(F)(F)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1 299838025 QACVRIHEICEYGA-UHFFFAOYSA-N 467.906 4.939 0 1 JJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3c(I)cnc(Cl)c3[nH]2)cs1 587019474 OJNXCAWVIMRDAN-UHFFFAOYSA-N 491.742 4.610 0 1 JJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C[C@H]2CCCC[C@@H]21 587027457 RADZPFYRVQOTEL-CCKFTAQKSA-N 497.564 4.993 0 1 JJAF Cc1ccc(C)c2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc12 587172037 DDEFDXACYYRKGJ-KRWDZBQOSA-N 459.569 4.953 0 1 JJAF Cc1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2cc1Br 587186890 YIZMEYSRMWLPPY-UHFFFAOYSA-N 453.081 4.553 0 1 JJAF COc1ccc([C@@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587337045 NHJNIUFUOBSCHO-AHKZPQOWSA-N 465.521 4.755 0 1 JJAF C[C@]1([C@H]2CN(C(=O)OCc3ccccc3)CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343001 IYNOUHPDYGMNLB-INNMJMHTSA-N 491.515 4.687 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC(=O)c3c(Br)cnn3C)cc1)CC2=O 587459575 YDBXCVPPMPOIPH-XMMPIXPASA-N 498.377 4.974 0 1 JJAF COc1ccc(OCCn2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575169 DADJHWHKASQIIK-SHQCIBLASA-N 457.482 4.984 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccc(C)cc3)c(=O)c3ccccc23)c(O)c1 587667867 VYTCZFCXDRCGKI-UHFFFAOYSA-N 456.546 4.676 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cnn(-c4ccccc4)c3)c(=O)c3ccccc23)cc1OCC 587670932 WIACOIAWSPEPSU-UHFFFAOYSA-N 480.524 4.735 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587698221 IPHNZXOHVVLICW-XUSGNXJCSA-N 468.750 4.542 0 1 JJAF COc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587703168 FYLORRWLTIOZOQ-NSPYISDASA-N 460.265 4.896 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(I)cc32)N1 587736066 YMWSTNJHKKUNOP-MGNBDDOMSA-N 488.138 4.753 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587791765 GMRVBNZYWYDOBA-BIBXISHDSA-N 475.314 4.785 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCCc3nc(Cl)cnc31)N2C(=O)OC(C)(C)C 962701315 CHUJOVOVLHVADO-JWQCQUIFSA-N 487.959 4.500 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)c2cccc(F)c2CCN1[C@@H]1CCSC1 962703525 MYPLTSACLBKDJO-IVZQSRNASA-N 482.390 4.898 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cnc3ccccc3c2)(c2c(F)c(F)c(F)c(F)c2F)N1 962914958 AAPIVLIFSOKEJA-IVCQMTBJSA-N 488.387 4.960 0 1 JJAF CCOC(=O)CCCCC[C@]1(c2ccc(F)cc2F)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963039651 ZGLLAXPZWQQCJU-MRDQGFSESA-N 456.533 4.775 0 1 JJAF CCC(=O)Nc1cc2c(Nc3ccc4c(c3)CCN4Cc3ccccn3)ncnc2cc1OC 1772581586 RSJGJVCLGCMCLO-UHFFFAOYSA-N 454.534 4.688 0 1 JJAF C[C@H]1CN(c2ccc(-n3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)nc2)C[C@@H](C)O1 1772638195 FSNOHYBMVIDUIH-CALCHBBNSA-N 496.489 4.960 0 1 JJAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C(F)(F)F)n(C)n(-c4ccccc4)c3=O)noc1-2 1857607915 BJUIRDMHSRJPBQ-UHFFFAOYSA-N 498.461 4.599 0 1 JJAF CCn1c(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)nc2cc(OC)ccc2c1=O 1857611656 MUTSCGGZWZWVHL-NTCAYCPXSA-N 486.597 4.951 0 1 JJAF O=C(c1ccnc(Nc2nc3cc(Nc4ccc(F)c(F)c4)ncc3[nH]2)c1)N1CCC(F)(F)CC1 1857613171 OOZBENMXQCYNBU-UHFFFAOYSA-N 485.445 4.990 0 1 JJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356307548 AYQMHVMNRNJETE-ZDXQCDESSA-N 460.578 4.724 0 1 JJAF COC(=O)CCCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1=O 2356665516 JYYKGOQDSFGUFU-AJAJVSDUSA-N 499.648 4.598 0 1 JJAF CC(=O)OCC[C@H](C)CC[C@]1(C(C)=O)[C@H](OC(C)=O)C[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]21C 2356838040 LPOZLPZWCPNMFZ-HEBRZJPPSA-N 466.615 4.641 0 1 JJAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccc(NC(C)=O)cc3)on2)c(C)c1 61906631 LKAQQQOVLPRNTN-HSZRJFAPSA-N 476.533 4.570 0 3 JJAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4053504 XKLZABDVVODMAV-QNWVGRARSA-N 483.337 4.530 0 1 JJAF O=C(c1cccs1)N(Cc1cccnc1)C(=S)N(Cc1cccnc1)C(=O)c1cccs1 12947538 YGJAPNBDISSOHW-UHFFFAOYSA-N 478.624 4.870 0 1 JJAF CN(C)CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccc(Oc5ccccc5)cc4)C3=O)cc12 13603466 LSYXOPPJMZUQIF-MHZLTWQESA-N 482.584 4.727 0 1 JJAF O=C1N[C@H]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 25425631 ORSHJKLRFDRUMY-VXKWHMMOSA-N 495.457 4.837 0 1 JJAF biogenic COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCSCC3)cc2)c2cccs2)cc1 29130289 AHDKFRZJRKFUCV-OFVILXPXSA-N 455.645 4.725 0 1 JJAF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=COCC3)[C@]12C 32296405 DQHRAIFEHNKZSV-XMLHTYRRSA-N 454.607 4.753 0 1 JJAF biogenic CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 36126764 FWSGJSPLQMXYQA-UHFFFAOYSA-N 456.333 4.780 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36188590 AFGPVEOKJNPCNZ-ULQQSXKWSA-N 457.659 4.597 0 1 JJAF CCN(C(=O)Cc1ccccc1)C1CCN([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 40848989 NPIMTHZZVPIUQA-LXFBAYGMSA-N 475.677 4.978 0 1 JJAF CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1 45283829 WVCQUFRZHIVYGM-FQEVSTJZSA-N 454.017 4.808 0 1 JJAF O=C(CNC(=O)Oc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 45370982 GKIQXUYTWFNMTA-UHFFFAOYSA-N 492.333 4.863 0 1 JJAF COc1ccc(Oc2nc(NCc3ccccc3OC)nc(N3CCc4ccccc4C3)n2)cc1 82066058 PNLLEXOVUPNRIB-UHFFFAOYSA-N 469.545 4.856 0 1 JJAF COc1ccc(Br)cc1-c1nc(CNC[C@H]2CCN(Cc3ccccc3)C2)co1 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N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1c1ccc(Cl)c(Cl)c1 27422269 LMULOQOHXLHEER-FZKQIMNGSA-N 494.325 4.551 0 1 JJAF Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c(Cl)ncnc43)C[C@@H]2Oc2ccc(C)cc2)cc1 31871759 PKEBFWDTGKVWKA-ACRUOGEOSA-N 450.926 4.911 0 1 JJAF COc1ccc(CCNc2nc(NCCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)cc1 82128323 WXSFDJUGGCOYAS-UHFFFAOYSA-N 488.588 4.973 0 1 JJAF COc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82185401 WKUPCBOFECWGOO-NRFANRHFSA-N 460.557 4.737 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82210374 HEECITHVNUIWPS-ZCYQVOJMSA-N 479.621 4.970 0 1 JJAF Cc1cc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(C2CC2)CC1 96174455 WQDVHTVYKVLXGW-UHFFFAOYSA-N 452.562 4.774 0 1 JJAF COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@@H](c3ccc(OCC(=O)O)c(OC)c3)C2)cc1 103172833 RSMKTPBXWVSGFK-JOCHJYFZSA-N 494.931 4.812 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccnc2[nH]ccc12 114097284 IZNDVFRSBNMESI-SFHVURJKSA-N 485.028 4.788 0 1 JJAF CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1 115719812 ITHPWIHYZQLUIG-UHFFFAOYSA-N 496.902 4.773 0 1 JJAF Cc1c(N(C)S(=O)(=O)c2ccc(-c3cccc(C4CCNCC4)c3)cc2)c(CC(C)C)nn1C 199938531 FFLACBJRLSONFM-UHFFFAOYSA-N 480.678 4.886 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cccnn3)ccc12 206105526 DQNGLDUASXNQIW-UHFFFAOYSA-N 460.437 4.520 0 1 JJAF COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NCc2ccccc2)cc1Cl 211259519 ABZWMNDSERNZJI-UHFFFAOYSA-N 477.996 4.671 0 1 JJAF Brc1ccc(-c2csc3nc(-c4ccncc4)nc(N4CCCNCC4)c23)cc1 223666895 DMOOQNBFDZCWOC-UHFFFAOYSA-N 466.408 4.983 0 1 JJAF CC(=O)O[C@@H]1[C@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)O[C@@H](C)[C@@H](O)[C@H]1O 238739513 YLRKCBMBJTUMPC-OHUAHMSTSA-N 490.637 4.841 0 1 JJAF C/C=C(\C)C(=O)O[C@@H]1CC(C)=CCC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@H]1C(C)C 253806607 NAAYGGKVCGAQLJ-RWGACYACSA-N 478.626 4.924 0 1 JJAF CCCS(=O)(=O)N(CCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](N)CC2)C1CC1 473210109 CYVMXGATJLEPGB-RPBOFIJWSA-N 477.070 4.523 0 1 JJAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(I)cc3[nH]2)cc1 586947872 AVPSQKIOMKXJHJ-UHFFFAOYSA-N 489.338 4.944 0 1 JJAF O=S(=O)(c1cc(-c2nc3c(Br)ccnc3[nH]2)ccc1Cl)N1CCc2ccccc21 586954730 GDTZWDFDXIKZOC-UHFFFAOYSA-N 489.782 4.792 0 1 JJAF COc1cc(-c2nc3c(C)nccc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994754 AVLQFFKJJGPPFR-UHFFFAOYSA-N 467.323 4.722 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc2c1 587004798 YMCLZOJWWPGRHA-UHFFFAOYSA-N 464.117 4.808 0 1 JJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587015737 AGYQCPRHSIDUQQ-SFHVURJKSA-N 460.968 4.992 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1 587018576 IJRFMZMXDAVVDE-UHFFFAOYSA-N 486.347 4.598 0 1 JJAF FC(F)(F)c1nn(Cc2nc3c(Br)cnc(Br)c3[nH]2)c2c1CCCC2 587119850 IRGQFKSHGJIMSG-UHFFFAOYSA-N 479.098 4.625 0 1 JJAF CCN(CC)S(=O)(=O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1 587123764 SVNPEOVISZVDNT-UHFFFAOYSA-N 473.542 4.925 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c2c1 587136910 YRATXWRQICLFDI-UHFFFAOYSA-N 484.553 4.938 0 1 JJAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350486 GUSJBESOOUYIJG-RPLLCQBOSA-N 474.440 4.664 0 1 JJAF CCOC(=O)C(Cc1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(C)C)C(=O)OCC 587398485 DGXAULDBMMNAFV-MUUNZHRXSA-N 497.588 4.530 0 1 JJAF COc1cc(OC)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587537701 APBKTANGPCZUSE-SIKLNZKXSA-N 457.276 4.875 0 1 JJAF COC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547615 QMUFALSDOFCLPT-HYBUGGRVSA-N 494.297 4.666 0 1 JJAF CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587593512 JZGNZGDHYLROAX-LSYYVWMOSA-N 475.541 4.500 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(F)(F)F)ccc2N(C)CC(=O)O)N1 587714083 UOWRNUBCAZMEPL-APBUJDDRSA-N 475.280 4.751 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc3c(c2)OCO3)(C(F)F)N1 587723427 WWASFUUQMDTDLU-FVINQWEUSA-N 456.258 4.585 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OCc2ccccc2)N1 587767120 IIZWHBZLTXCBJN-MCFCVNBYSA-N 459.359 4.749 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC(=O)N3CCCCC3)cc2)N1 587769627 YQZHFHINLFYSPY-VOIUYBSRSA-N 475.402 4.777 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(OCC(=O)O)cc2)N1 587798157 XSSHXVXEZFVOFV-IZHWHUGBSA-N 470.338 4.878 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)ccc12 587820108 ABBUGRCPWXAKPY-MCFWBGNESA-N 466.306 4.657 0 1 JJAF CSc1cccc(N2C=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(C(=O)O)=N2)c1 587847273 TVKJSUPRRBDBKF-XUSGNXJCSA-N 476.371 4.514 0 1 JJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(I)n1 587858914 PHLASIJFEBGQMN-UHFFFAOYSA-N 488.112 4.944 0 1 JJAF O=C1c2ccccc2C(=O)N1CCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1 653714259 KTVPGQALBIRYGL-UHFFFAOYSA-N 454.014 4.704 0 1 JJAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962708882 PXICDVHFVFWWPK-YIXXDRMTSA-N 494.613 4.817 0 1 JJAF CC(C)c1nn(C)c2c1[C@](c1ccc(CN3CCN(C)CC3)cc1)(c1ccc(F)c(Cl)c1)NCC2 962919158 KBILQLZCUHULJR-NDEPHWFRSA-N 496.074 4.521 0 1 JJAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccccc1C=O 962974999 XDYQQUWWYAOWGP-YADARESESA-N 487.886 4.707 0 1 JJAF CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1 1772611711 QLTMJJAAHXGJMD-UHFFFAOYSA-N 464.643 4.544 0 1 JJAF C[C@H]1C[C@@H](C(=O)NC(C)(C)C)CCN1Cc1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1 1772641460 IAYNENNTOSDIQU-WMZOPIPTSA-N 476.543 4.868 0 1 JJAF COc1c(-c2cccc(N)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 1857534337 LVZZJVREPNSHHA-UHFFFAOYSA-N 466.490 4.736 0 1 JJAF COc1cc(NC(=O)Nc2cc(Nc3cc(C(F)(F)F)ccc3OC)ncn2)cc(OC)c1 1857542950 OVQHRLXMLFPOSF-UHFFFAOYSA-N 463.416 4.909 0 1 JJAF CCc1nc(-c2cncc(C(=O)NCCCCc3ccccc3)c2)n(-c2ccc(OC)cc2)n1 1857543403 SWQNXJPEMXDOEX-UHFFFAOYSA-N 455.562 4.653 0 1 JJAF C[C@@H](Oc1ccnc(Nc2cnn(C)c2)c1)c1cccc(C(=O)NCc2cc(F)cc(F)c2)c1 1857635134 GZPXCAXKCAUWRH-MRXNPFEDSA-N 463.488 4.907 0 1 JJAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4C=C(OC)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356697591 WJHQHAFOOMOTBJ-BXMDTMFUSA-N 484.589 4.727 0 1 JJAF CN(C)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 3815490 QBHJVCQCWMYGAJ-UHFFFAOYSA-N 484.387 4.986 0 1 JJAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4076288 BYKOJPAIQQVVJH-CKUXNOBLSA-N 487.358 4.944 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296893 JFMICGOLWLIQGF-IRLDBZIGSA-N 464.368 4.826 0 1 JJAF CC1(C)C[C@H](NCC2CCCCC2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 12491039 OUXBJABYVSALQX-LSGCGUROSA-N 455.687 4.984 0 1 JJAF biogenic COc1ccccc1N1CCN(C2C[C@@H]3CC(NC(=O)c4ccc5ccccc5c4)C[C@H]3C2)CC1 13526160 IQWDNJHMRMQNHR-SJWXKMTISA-N 469.629 4.958 0 1 JJAF O=C(O)CC[C@H](C/C=C/c1cccnc1)CCCCNS(=O)(=O)c1ccc(Cl)cc1 13730383 AUCZLPCNGAISOP-JGIVAVPZSA-N 450.988 4.768 0 1 JJAF FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CN[C@@H]4C[C@H]4c4ccccc4)n3)nn12 26499688 IVYSDYCKRHRTJP-FCHUYYIVSA-N 490.489 4.916 0 1 JJAF O=C(O)/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)c1ccccc1 28522641 YFLCAWCQWOIGOL-RGEXLXHISA-N 485.277 4.939 0 1 JJAF Cc1cc(-c2ccccc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12 28703660 ULETZFIZUULMSQ-QFIPXVFZSA-N 450.542 4.909 0 1 JJAF CCOC(=O)N1[C@H]2CC[C@@H]1C=C(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2 28979862 VJFABTBDUNBUDS-RTWAWAEBSA-N 498.521 4.750 0 1 JJAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(CSc4ccccc4)nc3[C@H](C)[C@H]2[C@@H]1O 36354393 WSESTZFJGXGMJU-IPZORZGNSA-N 488.719 4.887 0 1 JJAF biogenic O=C(/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)s1)Nc1ccc(N2CCOCC2)cc1 40393038 CDXAYERLWSEGDH-IQKMHMRTSA-N 473.554 4.609 0 1 JJAF Cc1ccccc1N1CCN(C[C@H](O)COc2ccc(F)cc2C(=O)CCc2ccc(F)cc2)CC1 73167354 MJRMRVRGWOMRJT-VWLOTQADSA-N 494.582 4.651 0 1 JJAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)CC31CCN(CC2CC2)CC1 95865125 AFMMXWRCEGGUEL-AREMUKBSSA-N 477.624 4.619 0 1 JJAF O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873332 BIKAXBOQSLKUBU-QKDODKLFSA-N 462.540 4.697 0 1 JJAF CCc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C)C(=O)C1CCCCC1 96913731 PAEMRXHOCWQVJO-UHFFFAOYSA-N 471.605 4.894 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2c(C)cccc2Cl)cc1 103277768 GGRNFOYPERWTCJ-IBGZPJMESA-N 475.039 4.813 0 1 JJAF CCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cc(Br)ccc1OC(F)F 104116088 DGOUVKREAUFPTR-DPEHCCBOSA-N 472.290 4.709 0 1 JJAF O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1 112993156 NPCCQOYUMTWOFI-UHFFFAOYSA-N 475.564 4.924 0 1 JJAF O=C(NCc1ccc(C(=O)Nc2cc(-c3cccnc3)ccc2O)cc1)OCc1cccnc1 141768560 NKKKDBOYOQXCIJ-UHFFFAOYSA-N 454.486 4.528 0 1 JJAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)[C@H](C)Cc1ccccn1)CC2 144015631 JGYMSDRVLSTEIZ-GOSISDBHSA-N 476.548 4.677 0 1 JJAF CC(C)[C@@](O)(c1ccc2cc(OCC(F)(F)F)c(OCC(F)(F)F)cc2c1)c1c[nH]nn1 169338916 XJVOQAFXKZKDRC-HXUWFJFHSA-N 463.378 4.732 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)cs1 169695986 CFQMAXKBAWBIDJ-UIOOFZCWSA-N 491.609 4.983 0 1 JJAF CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4cccc(F)c4n3)CC2)cc1F 169701454 DYHRIJWMZMUEHD-UHFFFAOYSA-N 459.500 4.714 0 1 JJAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3n1)C2=O 261168765 SNQJYZHFKZPJDR-KRWDZBQOSA-N 469.883 4.613 0 1 JJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(C)C 586932611 HYGWJQJAPOLSJL-CYBMUJFWSA-N 472.327 4.641 0 1 JJAF O=S(=O)(Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950613 HPCDYBBUTARQHI-UHFFFAOYSA-N 456.465 4.653 0 1 JJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc3nc(C)ccc3c2[nH]1 586956316 FOHHUYRLNZXCSM-UHFFFAOYSA-N 470.554 4.847 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)C[C@H]2CCCC[C@@H]21 586961789 SXTWJRORYRZGCB-BVGQSLNGSA-N 450.486 4.671 0 1 JJAF O=c1c(-c2nc3c(Cl)ncc(Cl)c3[nH]2)cc(Br)cn1Cc1ccccc1 587007446 YFZVWIBCNWHPRB-UHFFFAOYSA-N 450.123 4.904 0 1 JJAF CC(=O)N1CCN(c2ccc(F)cc2-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)CC1 587102542 ACPQQIOKOHHRFJ-UHFFFAOYSA-N 451.501 4.921 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333435 GHQIHIPMPZKACG-ZIOBIAFTSA-N 471.525 4.579 0 1 JJAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587342740 GXTBTECQQUQXGI-JDBUMTGOSA-N 486.543 4.844 0 1 JJAF CCc1ccc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587343905 KZGLHLIWKJRUTQ-IAPPQJPRSA-N 461.533 4.680 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(OC)cc1 587479961 KFHUCBUUGDIZOK-IZLXSDGUSA-N 490.508 4.788 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(OC)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 587485639 JCJFEAYMLAVYKR-HHHXNRCGSA-N 476.481 4.730 0 1 JJAF O=C(O)CC[C@@]1(c2ccc(I)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509243 YWNVHRQGHMLMFM-QFIPXVFZSA-N 476.310 4.896 0 1 JJAF C[C@]1([C@H](O)[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587531243 JXXRJPSOKUKBQA-TVXPCSCSSA-N 496.559 4.852 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC(C(=O)O)(c1cccc(Br)c1)C2 587540413 OIOFSHVRWUTLMT-HLJPNSHOSA-N 481.298 4.672 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557133 LSCKJRGXEVJQGH-AUSIDOKSSA-N 487.277 4.714 0 1 JJAF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccc3c(c2)OCCCO3)n1 587581515 LTOANGYPIHCTPZ-KCWPFWIISA-N 470.481 4.657 0 1 JJAF C[C@H](N1C(=O)c2ccccc2C1=O)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583558 SWBNTQNXOFFVHN-JXSGYFDNSA-N 491.499 4.934 0 1 JJAF Cc1ccc(S(=O)(=O)n2cccc2[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587607234 LLEUUKUPIPYPKD-OZXSUGGESA-N 475.522 4.616 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 587614070 QPYQLDUHIGAHMS-OZXSUGGESA-N 499.500 4.623 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587684429 WKVNQTONDDHZTI-NSPYISDASA-N 471.164 4.692 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)N1 587713611 SZNPPASGYAWRPW-BBATYDOGSA-N 480.321 4.722 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2[C@H]2COCCN2C(=O)OC(C)(C)C)N1 587763136 WZUFPFZIUSLYPC-DNLDSMGJSA-N 483.422 4.754 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587802198 KUETUQAQCQSZAT-ZLOXQWCVSA-N 451.343 4.703 0 1 JJAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805566 GIQLRFMVVLPHRK-JLCFBVMHSA-N 450.348 4.555 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 587842642 VGVYLMUIQOHVHL-OYHNWAKOSA-N 481.431 4.561 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 587863868 CJWPAKXKMCEZAO-OAHLLOKOSA-N 461.415 4.800 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(CC4=CCCc5cc(OC)ccc54)[nH]c3c2)cc1 587935231 RAFAHHVNHQGFHY-UHFFFAOYSA-N 475.570 4.953 0 1 JJAF O=Cc1ccccc1Oc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962645211 VVAWMJRWLGXWCN-IRLDBZIGSA-N 457.404 4.878 0 1 JJAF COc1cccc([C@]2(c3ccc(Cl)cc3Cl)NC[C@H]3CC(=O)N(C)c4cccc2c43)n1 963015749 AJSNTDFEHFSZHM-JBEBIEQOSA-N 454.357 4.742 0 1 JJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCN(c3ccccc3)C2=O)N1C(=O)c1ccc(Cl)cc1 963016353 KOOVOQSFAPLUQI-FIPFOOKPSA-N 499.954 4.605 0 1 JJAF CC(=O)Oc1ccc(CCC(=O)CCc2ccc(NC(=O)Cc3cccs3)cc2)cc1OC(C)=O 1772594236 PPHRYJQSPBAYPD-UHFFFAOYSA-N 493.581 4.914 0 1 JJAF COc1ccccc1NC(=O)Oc1cc(=O)n(CCCO)c2c1C[C@@H](CC=C(C)C)C(C)(C)C2 1857538954 UINYSOBKZJRUBH-LJQANCHMSA-N 468.594 4.948 0 1 JJAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1 1857578128 CGAUJQPZRXHDCE-UHFFFAOYSA-N 490.878 4.998 0 1 JJAF COc1ccc(C2=NN(C(=O)c3ccc(OC)nc3)[C@@H](c3cn(C)c4ccc(OC)cc34)C2)cc1 1857769699 KXEQOVPXKIOYNN-RUZDIDTESA-N 470.529 4.591 0 1 JJAF COC1=C(C)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@H]([C@H]2[C@H]1C)N34 2356342617 WQJCBMGLZHBHRQ-JTKJHBGSSA-N 457.611 4.798 0 1 JJAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2O)C1 2356408926 SVHAKFJIIYNECQ-DBBNHDBESA-N 460.699 4.837 0 1 JJAF COC(C)(C)CCC[C@H](O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C 2356559155 YRJCMCBXAVZZTO-PJLMSGSLSA-N 494.757 4.930 0 1 JJAF Cc1cccc(NC(=O)CC[C@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@@H](O)[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)n1 2356755314 ZTMLBAQKOXGRMU-ADXBBIKUSA-N 498.708 4.706 0 1 JJAF Cc1ccc(S(=O)(=O)N2[C@H](c3ccc4c(c3)OCO4)CC=C(C(=O)O)[C@@H]2c2ccccc2)cc1 36387296 HSDBXJUEYATRLA-DHLKQENFSA-N 477.538 4.612 0 3 JJAF Cn1c(=O)c2cc(NC(=O)NCc3ccc(F)cc3)ccc2n1Cc1cccc(C(F)(F)F)c1 61905782 QPEGQELQLRAFIU-UHFFFAOYSA-N 472.442 4.868 0 3 JJAF COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)[C@@H](c3ccccc3)S2(=O)=O)cc(OC)c1OC 1861013 JJHALLYQHDDHOG-BLJGQIRFSA-N 499.972 4.867 0 1 JJAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1c1cn(C)c2ccccc12 2498694 VBCDOQYDLIKVGZ-NSOVKSMOSA-N 496.586 4.577 0 1 JJAF CCN1C(=S)N[C@H]2c3cc(Br)ccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 2963213 LUJZRHHWPUEYLG-ABSDTBQOSA-N 480.815 4.717 0 1 JJAF COC[C@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863675 RHVQWSMLJGXEQH-BTZGUFSASA-N 496.409 4.741 0 1 JJAF Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc2nc(N(C)CCN(C)C)cc(C)c2c1 28570894 QQBISDXUKXKTKU-UHFFFAOYSA-N 457.578 4.686 0 1 JJAF Cc1nc2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2s1 29062924 BFDMAOIEXOWNGA-UHFFFAOYSA-N 494.436 4.794 0 1 JJAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(C)c1 29558560 TUAFZSSIIGCNLJ-UIOOFZCWSA-N 485.713 4.782 0 1 JJAF COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C 33818075 FAWOLVVGBUHQJA-HXUWFJFHSA-N 461.917 4.671 0 1 JJAF NC(=O)c1ccc(Cl)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40940309 NFGYCDMEQBZTMS-GOSISDBHSA-N 455.961 4.850 0 1 JJAF in-vitro Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCC4)c3)cc2)cn1 42923141 DJTFHPYTDCJUNI-VWLOTQADSA-N 475.589 4.606 0 1 JJAF CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CC[C@](C)(O)CCCC2=CC(=O)N(CC(=O)O)C2)OC1=O 49068985 YIDCSRZOFJQWFI-PEDZCDOHSA-N 489.609 4.567 0 1 JJAF CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1 58583354 PVAHGORZNPASFQ-UHFFFAOYSA-N 471.626 4.987 0 1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3ccccc3)n2)cc1OC 82133331 CAHBYAVSVHRWKX-SFTDATJTSA-N 488.632 4.958 0 1 JJAF O=C(NCc1ccccc1)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181832 ROQXJBAQRALOPH-RUZDIDTESA-N 475.633 4.745 0 1 JJAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21 95575331 RMBVKNPBTRNOPG-KKUQBAQOSA-N 464.650 4.719 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(=O)cc(-c3ccccc3)o2)cc1 103211381 YKLPWVUFMXZKHB-UHFFFAOYSA-N 471.509 4.555 0 1 JJAF COC(=O)[C@@](C)(O)[C@@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(\C)CCCc1ccoc1)C(=O)OC 144381644 JKWBGEZEBFVNFX-VFCLTHFHSA-N 478.626 4.910 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(CCc2ccccc2)nn1C 150011710 QPIKSBVPHZNDOT-UHFFFAOYSA-N 494.705 4.979 0 1 JJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4CCCCCC4)c3)oc2c1 168630388 UAPPGMVOLONZLJ-IBGZPJMESA-N 460.578 5.000 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(C4CCNCC4)c3)cc2)c(CC(C)C)nn1C 199935968 TZGPVDMUGSMSTC-UHFFFAOYSA-N 466.651 4.862 0 1 JJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Br)cc2[nH]1 586938532 WMBKNJHGYKSINL-INIZCTEOSA-N 468.442 4.715 0 1 JJAF CC(C)Oc1cc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2cc1Br 586946421 XJAQKDPDVWYGEC-UHFFFAOYSA-N 496.408 4.913 0 1 JJAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586980035 NLBJWZSGQIDSDS-UHFFFAOYSA-N 480.187 4.775 0 1 JJAF FC(F)(F)c1nc(Cl)[nH]c2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)nc1-2 587000649 JHYLQPHUKDLHMM-OWOJBTEDSA-N 461.625 4.681 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCN(c1cccc(Br)c1)C2 587542875 ZAVZLXGPMYUCIF-NZQKXSOJSA-N 452.304 4.765 0 1 JJAF COc1nc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587542889 ZBHIFCLVLRINQI-GCJKJVERSA-N 456.292 4.744 0 1 JJAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587571213 ZVQCIOCEKQRLSE-SHQCIBLASA-N 479.479 4.786 0 1 JJAF CS(=O)(=O)c1cccc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572348 SCMXVIZUKUJSNJ-RPLLCQBOSA-N 490.508 4.840 0 1 JJAF CN(C)C1CCN(C[C@]2(c3c[nH]c4ccccc34)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583762 UOSFIEFHDHFMBD-BHBYDHKZSA-N 497.595 4.757 0 1 JJAF O=C(O)c1ccccc1CN1N=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585823 GQQXVUYINDZYRZ-SVEHJYQDSA-N 492.487 4.954 0 1 JJAF COC(=O)CCc1c(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccn12 587586475 IKZMKCCIBLFCQY-RPLLCQBOSA-N 457.482 4.762 0 1 JJAF Cc1cc2c(cc1Cl)C(=O)[C@H]([C@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)O2 587699334 PZHQXRUMEFEOBF-QIGVCLAPSA-N 452.707 4.543 0 1 JJAF CCc1nn2c(-c3ccc(OC)c(OC)c3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1 653769995 RFLSTZJNWPVOCS-UHFFFAOYSA-N 455.536 4.730 0 1 JJAF COc1ccc2c(c1)[C@H](c1cnc(N3CCN(Cc4ccccc4)CC3)s1)N(C(C)C)CC2 962094033 RCWUCZPCESZOHE-AREMUKBSSA-N 462.663 4.830 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)c2ccsc2CCN1Cc1ccco1 962707708 NZXBNIZFPBVCAG-HSZRJFAPSA-N 488.403 4.928 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2c(Cl)cccc2-n2cccn2)N1 962922062 IFICMTXJTWAWBJ-XUZZJYLKSA-N 461.905 4.712 0 1 JJAF COc1c(C)cc(C)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963060232 DDTVIGPQWLJZLT-WRALFONMSA-N 494.588 4.880 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2)cc1 963140128 JHHSVQZCQLPOMA-NHCUHLMSSA-N 494.569 4.933 0 1 JJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cc(Br)c3c(c2)OCCO3)N1 963181653 QYESZBWLJKLKAI-LRDDRELGSA-N 492.675 4.581 0 1 JJAF O=c1c(Cl)c(Cl)cnn1C[C@@]1(c2ccc(Cl)cc2)NCCc2cc(Cl)ccc21 963381312 UXABTTOPFMTXEU-FQEVSTJZSA-N 455.172 4.946 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCCc1ccncc1)CC3 1772572021 JCBCQRVZSPIESH-HSZRJFAPSA-N 466.610 4.744 0 1 JJAF O=c1c(-c2ccc(O)cc2)c(N=c2cc[nH][nH]2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12 1857576424 JQISKVNEPAUUQB-UHFFFAOYSA-N 460.497 4.618 0 1 JJAF COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(F)cc5)CC4)ccc3n2)cc1OC 1857585907 AXTBJUQMSZYDQB-UHFFFAOYSA-N 493.560 4.636 0 1 JJAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 2356500183 QXNQZDXCXYSMPX-WZGWCIGCSA-N 490.725 4.650 0 1 JJAF COc1cc([C@@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)ccc1O 2356756332 SFPDWGMACFHDCC-LVXARBLLSA-N 462.498 4.661 0 1 JJAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)CC3=C(N[C](C4CCNCC4)S3)[C@H](C)[C@@H]2[C@H]1O 2356825167 VZDTYNMSIMCXFQ-VOKGKTBHSA-N 496.741 4.751 0 1 JJAF CC(C)(C)OC(=O)N[C@@H](C[C@H]1CC=CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2540520 RXWQNGBYGFGPSM-HXOBKFHXSA-N 478.545 4.892 0 1 JJAF biogenic CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4041461 FPIFEWQDXVYTJF-FPOVZHCZSA-N 462.363 4.662 0 1 JJAF COc1ccc(OC[C@H]2CN3[C@@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 13782988 CAOJJKCAKMDGBQ-ZHHJKBAOSA-N 460.368 4.604 0 1 JJAF CCCCCNC(=O)Nc1c(C)cccc1OC[C@H](O)Cn1cnc(-c2ccccc2)c1C 13827734 MXQNSSSYMUXDOB-JOCHJYFZSA-N 450.583 4.919 0 1 JJAF COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1 22924577 DZFNPOZRQHNAAX-RTWAWAEBSA-N 456.652 4.928 0 1 JJAF Cc1cccc(C(=O)Nc2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 29134340 RZKSWWTVKCZIAG-UHFFFAOYSA-N 484.604 4.560 0 1 JJAF c1ccc(COc2ccc(-c3cnc4c(-c5nnn[nH]5)cnn4c3C3CCSCC3)cc2)cc1 34820021 SLULCEOJZDCANW-UHFFFAOYSA-N 469.574 4.766 0 1 JJAF CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(CCC)c1=O 40395248 ZJTIXYQQMNXUGZ-UHFFFAOYSA-N 466.563 4.789 0 1 JJAF COc1ccc2c3c1O[C@H]1c4c(c5c(C)ccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40863654 FYNNMERZFRIPTE-RYSHCBBCSA-N 482.624 4.604 0 1 JJAF Cc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1 49015625 ODGBZZJHOIRPLF-UHFFFAOYSA-N 452.580 4.720 0 1 JJAF Cc1ccc(CCC(=O)c2ccccc2OC[C@@H](O)CN2CCN(c3ccccc3C)CC2)cc1 52971823 XZQUTKGLNDRNRU-SANMLTNESA-N 472.629 4.681 0 1 JJAF CC(C)[C@@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN 84687942 SOMKGSRZWDCYHI-OAQYLSRUSA-N 459.928 4.723 0 1 JJAF O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(F)c2C(=O)O)cc1F 95578871 DYLWWGXNIXQGCA-UHFFFAOYSA-N 461.468 4.912 0 1 JJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccc(F)c(N)c1 114100540 GKWWOMFDCXXSHI-KRWDZBQOSA-N 478.008 4.633 0 1 JJAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1 138465853 VGEQHBGBUOCKRT-UHFFFAOYSA-N 479.968 4.555 0 1 JJAF COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)nn1C)C2=O 149962924 LXERHGYQVXUJRQ-OAQYLSRUSA-N 491.983 4.562 0 1 JJAF CN1CCN(CCCC(=O)O[C@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 254169309 WYGCTGIFKJHZIM-NCJVALPZSA-N 489.704 4.608 0 1 JJAF Cc1cc(C)c(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)c(C)c1 299852089 NGQKBDMVRNMQFJ-UHFFFAOYSA-N 471.380 4.605 0 1 JJAF O=C(c1ccc(F)cc1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1ccc(C(F)(F)F)cn1)C2 473179591 WJTBMGXVHHAJMD-SNRMKQJTSA-N 457.431 4.554 0 1 JJAF CCCCCOc1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586963249 YXOUPDKWFLRTFC-JTQLQIEISA-N 452.378 4.826 0 1 JJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(Cl)cc3)[nH]c12 587071036 ZUAWSPITGOWISR-UHFFFAOYSA-N 470.899 4.855 0 1 JJAF Cc1nc(NC(=O)CCC(=O)O)sc1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587100865 AYWOBLAHNHIVMN-UHFFFAOYSA-N 457.511 4.990 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cncc(Cl)c2[nH]1)OCc1ccccc1 587205025 WRCMFLBVDRWOJY-LJQANCHMSA-N 464.909 4.712 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)[C@H]1c1ccc(F)cc1 587343848 VOIKCXRUSJCYMQ-CLSDQXEYSA-N 471.484 4.868 0 1 JJAF O=C(O)c1ccccc1[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607961 JLHORBDDTHASAC-WNCULLNHSA-N 454.434 4.701 0 1 JJAF Cn1ccnc1[C@]1(c2cc(S)nc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613691 PEBYHNJFCXCXEL-YIXXDRMTSA-N 481.533 4.868 0 1 JJAF CCN(CC)c1ccc(-c2nn(-c3ncnc4scc(C)c34)c(=O)c3ccccc23)c(O)c1 587669333 IQFPYEZVZVJLAZ-UHFFFAOYSA-N 457.559 4.918 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)NCCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587669358 IXKLAJRFKQJISX-UHFFFAOYSA-N 472.614 4.581 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cccc2N2CCN(C)CC2)N1 587679050 PVXKPJUESQQFBS-LRTDBIEQSA-N 497.250 4.726 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cccc2N2CCN(C)CC2)N1 587681297 WSWFABZLXLPEAC-YEJXKQKISA-N 497.250 4.726 0 1 JJAF COc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587703853 HIDCWDSYKKTYGD-WYRIXSBYSA-N 460.265 4.896 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(C(F)(F)F)cc12 587718480 ZGQSSZWDZDNSII-WVDJIFEKSA-N 485.275 4.803 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(O)c(I)c2)N1 587739764 VSXSCMLBEUKXIF-VPTHRUTESA-N 462.100 4.522 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OC)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805628 GSWNKXAFLWKLDP-RCDICMHDSA-N 450.348 4.636 0 1 JJAF Cc1ccc(NC(=O)c2cc(N3CCCCC3)ccc2N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 653794473 BIGWOVKPQLWNSE-UHFFFAOYSA-N 483.524 4.736 0 1 JJAF C[C@]1(c2ccccc2-c2ccc(C(=O)O)cc2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962644020 SYNKRNNYQDSRFC-NTKDMRAZSA-N 471.431 4.813 0 1 JJAF Cc1cccc(CC[C@]2(c3ccccc3C(F)(F)F)N[C@@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962714182 RGVQUJLCWOTTOY-RCZVLFRGSA-N 471.523 4.839 0 1 JJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccc(CN3CCC3)cc2)(c2ccccc2C(F)(F)F)N1 962900583 JACHPEBXXDDXNO-AHWVRZQESA-N 484.493 4.941 0 1 JJAF Cc1ccccc1-c1nc2ccccn2c1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969207 PWWLUBFUTMAHFC-JTSKRJEESA-N 453.876 4.930 0 1 JJAF CC(=O)Oc1ccc([C@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962992709 LZLYTONWYSLMTK-HYBUGGRVSA-N 475.850 4.573 0 1 JJAF COc1ccccc1C1([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)CCOCC1 963202417 ZJXBVRGVJSOOSR-ICSRJNTNSA-N 469.887 4.756 0 1 JJAF CC[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O 1772571081 YMNPULKUJGXDKH-QFIPXVFZSA-N 484.512 4.984 0 1 JJAF O=c1oc2ccccc2c(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1CO 1772585115 YTCZSBWUAHGPCN-RUZDIDTESA-N 460.961 4.850 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)C[C@H](NC1CCOCC1)CC3 1772586032 LMCXWUSSZBDBHK-HSZRJFAPSA-N 471.626 4.799 0 1 JJAF CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)[C@H]1CC[C@H](C(=O)O)CC1 1772592814 XZOXIHVIQQDLLD-UAPYVXQJSA-N 474.001 4.766 0 1 JJAF Cn1cnc(CC(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)c1 1772600457 DHQDFDGCABXSMZ-JLHYYAGUSA-N 461.525 4.879 0 1 JJAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)c(C)s4)CC3)n2)c1 1772635861 AFNAAUXODJQDAB-UHFFFAOYSA-N 485.617 4.791 0 1 JJAF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1 1857549410 AWAUPZPXGAJICZ-OAHLLOKOSA-N 478.892 4.521 0 1 JJAF COc1ccn2nc(C)c(C(=O)NCc3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c2c1 1857585539 LFGPVIFBAVPKSR-UHFFFAOYSA-N 456.424 4.542 0 1 JJAF COc1ccc([C@H](OCCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)c2ccccc2)cc1 1857752945 PTEHKMYYCGEPMW-DNQXCXABSA-N 463.555 4.774 0 1 JJAF CC[C@H](C)C(=O)[C@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@@H]3O[C@H](C(C)(C)O)CC[C@]3(C)[C@@H]1[C@@H]2O 2356324547 JUYDYDOXISKJMP-IUIJFYENSA-N 490.637 4.736 0 1 JJAF COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c1 2356627682 RTBPURPJLYMUQJ-ZGOJTZKKSA-N 481.589 4.629 0 1 JJAF CC(C)[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356818794 DWKUILAFNXKAFN-SSLRLPDDSA-N 491.713 4.619 0 1 JJAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 775704 GWMDVIJCLHMEED-DOMZBBRYSA-N 483.403 4.556 0 1 JJAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 776131 ZGLLLPYCYPWQDV-QHCPKHFHSA-N 465.594 4.765 0 1 JJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccccc2OC)cc1 4154421 FMVBTTJKNZVZGS-XCZPVHLTSA-N 488.584 4.943 0 1 JJAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C(C)C)C(C)C)n2C)CC1 13743837 GEUOQLMWWHJSIO-UHFFFAOYSA-N 454.659 4.528 0 1 JJAF C[C@H](CC(=O)N1C(=O)C(C)(C)[C@H](O)[C@H]1C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 15148646 SZYKZXUJGUQVIX-TURQNECASA-N 476.055 4.904 0 1 JJAF biogenic CCCCCC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2CC(=O)O 29469250 LKOYDJWTMMCUOD-UHFFFAOYSA-N 452.507 4.542 0 1 JJAF CC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccc(C)cc3)n2-c2cccc(C)c2)C[C@@H]1C 33572535 UMZSBNIKNQKPAM-NRFANRHFSA-N 491.661 4.503 0 1 JJAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccccc2O)CC1 36285531 FQUGTDHPEJMNAN-NRFANRHFSA-N 463.544 4.738 0 1 JJAF O=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2 40406950 HFUHBOZRXJGZGY-UHFFFAOYSA-N 487.475 4.634 0 1 JJAF Cc1cc(C(F)(F)F)ccc1[C@]12C[C@H]1CN(CCCSc1nnc(-c3ocnc3C)n1C)C2 49031857 KFCVKULFYARZLT-JTSKRJEESA-N 477.556 4.861 0 1 JJAF CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC(N3CCCCC3)CC2)nc2ccc(OC)cc12 59696273 QPFCSGOSZXRPBX-UFZJNTIGSA-N 492.708 4.852 0 1 JJAF Cc1c(-c2ccccc2)nc(C2CC2)c(CC[PH](O)(O)CC(=O)CC(=O)O)c1-c1ccc(F)cc1 78498716 NQECGSBAHSRVPR-UHFFFAOYSA-N 497.503 4.891 0 1 JJAF COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)cc1 84596949 KRFLBASXPLOGJA-UHFFFAOYSA-N 463.968 4.618 0 1 JJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@@]3(C)[C@H]1[C@H]2C 100774383 OTCSBULKTTUVHL-ZKXHXJBDSA-N 460.611 4.649 0 1 JJAF endogenous,in-man Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccccc2Cl)cc1F 103212321 KNJMOPMKSCYQJH-HXUWFJFHSA-N 460.962 4.860 0 1 JJAF CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)C)cc(C(C)(C)C)n1C 113478009 WRLBEGQDNOJOKV-NHFJDJAPSA-N 454.537 4.976 0 1 JJAF COc1ccccc1CNC[C@@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C 114098970 LLALWBCUMKNDNJ-LJQANCHMSA-N 475.029 4.920 0 1 JJAF COc1ccc2c(c1)c(CN1CCC3(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O3)cn2C(C)C 114358588 JIXVVGVZSOGPAG-UHFFFAOYSA-N 477.561 4.920 0 1 JJAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 141083466 KVZQZJUKUARQSZ-VZTJNBFISA-N 486.538 4.660 0 1 JJAF COc1c(NC(=O)N[C@@H]2Cc3c(F)cccc3[C@@H]2O)cc(C(C)(C)C)cc1[C@@H](O)C(F)(F)F 142857675 DVFFGOULCSHARY-IMFGXOCKSA-N 470.463 4.507 0 1 JJAF NC(=O)c1ccc(-c2cc(C(F)(F)F)nc3c(-n4cnc(-c5cccnc5)c4)cccc23)cc1N 145534136 ONCUJFXCPOWKAV-UHFFFAOYSA-N 474.446 4.849 0 1 JJAF C[C@H]1CN(c2ccc(C(C)(C)O)cn2)CCN1c1nnc(Cc2ccccc2Cl)c2c1CCC2 168033961 YVODGHXNTWUMSD-SFHVURJKSA-N 478.040 4.547 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C 169296674 XSNMDMSHDAOPPM-GCJKJVERSA-N 477.556 4.943 0 1 JJAF Cc1ccc([C@H]2C[C@@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2CC2CCCCC2)cc1 169299270 TYRBSCKTXSUCNL-OZNIXHKMSA-N 488.632 4.873 0 1 JJAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(Cl)cc1 169303720 JBMLHKUQQGJLMU-UHFFFAOYSA-N 470.963 4.912 0 1 JJAF C[C@H]1C[C@H]1[C@H](C)CC[C@@](C)(O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 169358826 UAWXUTQLQAYKSX-GVFFOESWSA-N 460.699 4.979 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC3CCCC3)cc2)no1 169696426 BLQPRQHUJGJTLV-ZEQRLZLVSA-N 487.556 4.865 0 1 JJAF O=C(O)c1ccc(C2(NC(=O)[C@@H]3CC(F)(F)CCN3Cc3cccc(C(F)(F)F)c3)CC2)cc1 206362199 SBLTXBDCCMMRCH-IBGZPJMESA-N 482.449 4.809 0 1 JJAF COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CCC/C(C)=C/CCc1ccoc1)C(=O)OC 238746604 MHRVDVNDBGMQTP-LBZVJABYSA-N 478.626 4.910 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NC[C@@H](O)CC 299878088 IJDTUWMWPSZACF-RIACCQAKSA-N 458.558 4.731 0 1 JJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2 299882332 PMIXKDRHNDNYKK-YXKCNPBCSA-N 481.545 4.745 0 1 JJAF CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(Br)cc1 473136920 VCGDITFNZVUQSJ-UHFFFAOYSA-N 455.444 4.965 0 1 JJAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 473213519 XEZJVPMJAOFJFS-JCNLHEQBSA-N 470.976 4.952 0 1 JJAF COc1cncc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586965628 MZJXWKMTDZLJAO-UHFFFAOYSA-N 452.927 4.812 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc([C@H](N)N=O)cc3[nH]2)c1C=O 586967869 GPWJXUJKUMVYCD-HXUWFJFHSA-N 454.943 4.598 0 1 JJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586976774 BWSIBVLPYMIYEV-NSHDSACASA-N 495.093 4.935 0 1 JJAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@H]3Sc4ccc(Cl)cc4NC3=O)nc2c1 587044115 ZQOBCUTXWBNTMB-OAHLLOKOSA-N 480.771 4.811 0 1 JJAF Nc1ncc(-c2nc3c(Br)cnc(Br)c3[nH]2)c(-c2ccccc2Cl)n1 587060823 NLQCMMDCYSOLCT-UHFFFAOYSA-N 480.551 4.843 0 1 JJAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2c(O)ncnc2[nH]1 587199585 JGGZDRHJJMARLZ-FQEVSTJZSA-N 475.549 4.788 0 1 JJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587201829 CGLCYERRGXHXKD-CQSZACIVSA-N 486.244 4.786 0 1 JJAF CC(C)CCOc1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2cc1Br 587225797 USTOISYQAVVHRX-OAHLLOKOSA-N 460.372 4.834 0 1 JJAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351145 ICIHVTJCHCNQSY-OUTSHDOLSA-N 498.462 4.804 0 1 JJAF O=Cc1sc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)nc1Cl 587378477 VNRKQXSUZGQODW-LJQANCHMSA-N 472.925 4.852 0 1 JJAF COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1OC 587409153 QBRVUMNXUVRWQH-HHHXNRCGSA-N 459.498 4.984 0 1 JJAF Cc1cccc(NC(=O)CN2C(=O)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc32)c1 587518595 LUAOTIGOEVIZDP-GDLZYMKVSA-N 466.537 4.720 0 1 JJAF Cc1ccccc1[C@]1(/C=C2/SCC(=O)N2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587620121 XOMOTUSJTVQMQZ-VMWVSYMQSA-N 459.523 4.604 0 1 JJAF Cc1cc(C)cc(OCn2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c1 587657071 SFNLBZCMQBUDJB-UHFFFAOYSA-N 486.478 4.880 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(F)c2I)N1 587739721 VNORRYLXZITUTB-VPTHRUTESA-N 464.091 4.956 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2N2CCN(Cc3ccccc3)CC2)N1 587768124 SVHGAUANIUVJCX-CJAUYULYSA-N 495.440 4.929 0 1 JJAF Cc1ccc2nc(N3CCCCC3)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 587797728 RWOGQIXTHVICIT-NYHFZMIOSA-N 485.401 4.518 0 1 JJAF CCN(CC)C(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806006 UKCCDDQQHOOQFM-LFVRLGFBSA-N 458.375 4.716 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1ccccc12 587834999 SZWJMTPFUVSRFM-HSJHCEBHSA-N 468.322 4.774 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 587841880 SHJOYXPTTFGRBP-NYHFZMIOSA-N 481.431 4.561 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)N1 587845487 AWBSVUQMVYCYCX-XMHCIUCPSA-N 475.383 4.677 0 1 JJAF COC(=O)c1ccc(-n2c(O)cc(-c3c(Cl)cccc3Cl)c2O)c(O[C@@H]2CCOC2)c1 587925911 VUGORJCDAWBARA-CYBMUJFWSA-N 464.301 4.817 0 1 JJAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cc(F)c(Br)cc2F)c1OCC 587943981 UMDTWJOCCPRBKJ-UHFFFAOYSA-N 490.297 4.669 0 1 JJAF CCOC(=O)[C@H](COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccc(C(F)(F)F)cc1 653737725 IQTKBZDMVQEFHF-NORHQAJESA-N 452.425 4.626 0 1 JJAF NS(=O)(=O)c1ccc(N2N=C(c3cccs3)C[C@H]2c2ccc(C(F)(F)F)cc2)cc1 653794534 UKTLMQICPPERPB-SFHVURJKSA-N 451.495 4.770 0 1 JJAF CCOc1ccc([C@@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1CN1CCOCC1 962635502 JCDXAPLIEFKPNN-PPTMTGTBSA-N 497.683 4.928 0 1 JJAF Cc1ccc(-n2nc(C)c([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2O)cc1 962963121 XPMWFGLNWFLCJX-JOCHJYFZSA-N 457.496 4.954 0 1 JJAF CN(CCNCc1nccc2c1[nH]c1ccccc12)CCNCc1nccc2c1[nH]c1ccccc12 1772613656 FFHZLKHCNFBTRZ-UHFFFAOYSA-N 477.616 4.557 0 1 JJAF COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C1CCCC1 1857545736 FXALQDYOXKYAHX-SANMLTNESA-N 477.996 4.979 0 1 JJAF CC[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(=O)NC)c(F)c3)nc21 1857606072 WIRPRDQJRMCBHH-QFIPXVFZSA-N 458.472 4.679 0 1 JJAF O=C(N[C@H](Cc1ccccc1)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 2356531073 PBIVFLDZTAUHSL-NSOVKSMOSA-N 492.575 4.570 0 1 JJAF CCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N2CCCCCC2)=C1C 95570640 ZXYGFKTZOQFMER-VWLOTQADSA-N 481.681 4.841 0 3 JJAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4038789 IZCBLYUORNEJJX-GFNGZDJJSA-N 470.617 4.578 0 1 JJAF Oc1ccc2c3c1O[C@H]1c4[nH]c5c(ccc6ccccc65)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 4394340 BMCZHKNULBSZIC-UJLGHMMASA-N 464.565 4.726 0 1 JJAF COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1 13025778 QPVXGDQEVHBJSA-DEOSSOPVSA-N 466.509 4.883 0 1 JJAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1 13470553 GYELUVCNTNLZSS-XVNBXDOJSA-N 493.412 4.620 0 1 JJAF CCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O 13642253 KMJDATHIDYYGSK-UHFFFAOYSA-N 466.173 4.807 0 1 JJAF CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(Cl)nc21 13671805 GJOFKXMSOUVAMX-UHFFFAOYSA-N 466.925 4.506 0 1 JJAF O=c1c2ccccc2nc2sc(Br)c(CN3CCN(c4ccccc4Cl)CC3)n12 13780725 IBBJIYNHPADRCB-UHFFFAOYSA-N 489.826 4.647 0 1 JJAF Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(C)c(=O)n2-c1cccc(Cl)c1 14955737 VIPSZHALINMHRX-VWLOTQADSA-N 479.367 4.654 0 1 JJAF O=C1COc2ccc(/C=C3\SC(=S)N=C3O)cc2N1Cc1ccc(C(F)(F)F)cc1 28883239 XSPWCGUXWMKJFR-PXNMLYILSA-N 450.463 4.960 0 1 JJAF CC1=C2C(c3ccccc3)(c3ccccc3)[C@@H]3C=C[C@]2(C=N3)N(C(=O)NC2CCCCC2)C1=O 31829905 XHFBCUUIJRMUDD-RBJSKKJNSA-N 451.570 4.935 0 1 JJAF O=C(COC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1 31905809 MBJPDUCRDYFBEN-UHFFFAOYSA-N 464.556 4.848 0 1 JJAF CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1 36184584 XUULIKWQEKBINA-QDMVCWPOSA-N 492.422 4.971 0 1 JJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(C)c(-c2ccccc2)[nH]1 36216148 MHMPAOWTBSJJJL-SVBPBHIXSA-N 480.612 4.904 0 1 JJAF CN(Cc1ccc(C(=O)O)cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 40414234 QXYCGXSMYIGPMK-UHFFFAOYSA-N 473.573 4.712 0 1 JJAF COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2c(F)cccc2[C@@H](N)C(C)C)CC1 40881344 BZWODPNHESLPFA-HXOBKFHXSA-N 462.009 4.671 0 1 JJAF CCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2 45336321 VLWZTOVYYVRDMN-BOSLPAGOSA-N 456.586 4.645 0 1 JJAF CC1=C([C@@H]2CCCN(C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1 45352865 QIPQTFPYMICAEG-OAHLLOKOSA-N 463.028 4.521 0 1 JJAF CC(C)(C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2Cl)C1=O 66111495 TZLRBFBVBXLJGZ-DENIHFKCSA-N 456.373 4.958 0 1 JJAF CCCCN(CC)c1nc(NCc2cc(OC)c(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066152 KICPAAMRHXWFTM-UHFFFAOYSA-N 497.596 4.937 0 1 JJAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NC3CCCCC3)c2cc1OC 82119565 VJSKBJDYUXYMQR-UHFFFAOYSA-N 465.573 4.857 0 1 JJAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1 82133115 ADBXOXJIEQIJBR-UHFFFAOYSA-N 470.504 4.596 0 1 JJAF CC(C)(O)[C@H]1CCCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)C1 82154152 HOYMHTLWFXKARS-LIRRHRJNSA-N 475.424 4.989 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)(CC4CCCC4)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N34 85532571 OJVAXCZZJCLVTI-FMMKYXAPSA-N 469.622 4.942 0 1 JJAF biogenic,in-vitro Nc1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1 95584446 KRNGLTINHJLUIT-UHFFFAOYSA-N 495.920 4.707 0 1 JJAF C=CCN/C(SCC(C)=O)=C(/C#N)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 95925014 FJCGXTOUAQDHAL-SLEBQGDGSA-N 468.582 4.654 0 1 JJAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccc(F)cc3)cc2o1 103248526 ICUJBWBOFMJABJ-UHFFFAOYSA-N 484.535 4.978 0 1 JJAF COc1cc(OC)c([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(C)cn2)cc1OC 104699176 WOFNDCFGUGZTTJ-DEOSSOPVSA-N 463.534 4.863 0 1 JJAF CCN1CCN(C)C[C@@H]1COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OC 114821536 PQDLFPSEZJTCDS-MRXNPFEDSA-N 476.408 4.704 0 1 JJAF Cc1onc(-c2ccccc2F)c1COc1ccc(C(=O)NCC(F)(F)C(F)(F)F)cn1 141252057 UFFWAFAEVCQASF-UHFFFAOYSA-N 459.346 4.691 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H]3C=C[C@H](CCC3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 169314588 QAMZVCDYTWQOKZ-WHVLTNMVSA-N 495.583 4.541 0 1 JJAF Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(N3CCN(c4ccccc4)CC3)n1-2 169316137 KNKPZKXWLYVSQQ-UHFFFAOYSA-N 454.965 4.598 0 1 JJAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695139 OXFMKOXMQHVKPB-BJKOFHAPSA-N 475.541 4.860 0 1 JJAF COCCOc1cc(F)ccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695960 LZQRURULKXKLSC-DNQXCXABSA-N 479.504 4.609 0 1 JJAF CCCCCc1c(Oc2cc(OC)cc3c2C(=O)O[C@@]3(O)CCCC)c(O)cc(O)c1C(=O)O 199421578 BWRBGHBJBQFFAW-VWLOTQADSA-N 474.506 4.835 0 1 JJAF CCCc1cncc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1 201234085 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Cc1ccc2c3c(c4c(nc13)C[C@@H]1[C@@H]4CN(C(=O)OC(C)(C)C)[C@H]1C(=O)O)-c1ccccc1C2=O 587096030 BVFVPOXAMVNFKL-NXMSCROESA-N 470.525 4.714 0 1 JJAF COc1ccc([C@@]2(C(=O)c3ccccc3Cl)CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587379792 WSGPCYRFVFIGLK-RUZDIDTESA-N 451.906 4.991 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)N4[C@@H](C)CCC[C@H]4C)c4ccccc14)[C@@H](C2)C3=O 587435031 CTVFHLYKSTVUEL-RQFBXMTJSA-N 458.558 4.928 0 1 JJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c(OC)c1OC 587537440 FLAQQUNHTIPDJR-UTKZUKDTSA-N 487.302 4.883 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1N1CCOCC1 587538885 HAIFPDHPBAYQJF-QPPBQGQZSA-N 482.330 4.694 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)ccc2N2CCOCC2)N1 587678661 KZNKYTINHHRIPZ-FKIZINRSSA-N 484.207 4.811 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)cccc2N2CCN(C)CC2)N1 587695901 SLNVTPKFPVEOSS-YEJXKQKISA-N 452.799 4.617 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587761255 ORIFARKPJNMUTC-RWCMSOCESA-N 457.384 4.710 0 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462.498 4.969 0 1 JJAF CN(C)/C=C1/CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514823 PNQXTZFYBWRZNA-IEKDETFZSA-N 460.574 4.757 0 1 JJAF COC(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1 587538154 CLXLABVSXLWAPX-WIYYLYMNSA-N 455.260 4.644 0 1 JJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1cccc2ncccc12 587578839 BHEXNWQUXVMEHN-KCWPFWIISA-N 464.481 4.707 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OC 587679665 RMNPRDRDQZOWMO-HUTHGQBESA-N 459.153 4.992 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F 587717449 KYQLONNNAZUDAZ-OVWNDWIMSA-N 477.346 4.642 0 1 JJAF COc1cncc(NC(=O)OC(C)(C)C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587746219 ZAVAUGBZWINQPW-JEOXALJRSA-N 466.351 4.962 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(COC/C=C/c5ccccc5)[nH]c4c3)cc2)CC1 587780912 LTHISJRXCXLOGQ-VMPITWQZSA-N 495.627 4.793 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccncc2)(c2c(N)sc3c2CCC3)N1 587854029 BBIDRJYUDDDAPM-YTEVENLXSA-N 458.400 4.942 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccn2)(c2c(N)sc3c2CCC3)N1 587858680 SWCIQWYFVHZADR-VERVWZFWSA-N 458.400 4.942 0 1 JJAF O=Cc1ccccc1Oc1ccc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962645210 VVAWMJRWLGXWCN-IFMALSPDSA-N 457.404 4.878 0 1 JJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(F)c(F)c1)(c1ccccc1Br)NCC2 962931057 ZLTNCGXDORHYSU-DEOSSOPVSA-N 471.345 4.867 0 1 JJAF CCOC(=O)CCCCCN1CCc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCCO3 1857632557 MAJPQUBZUDBDOI-MHZLTWQESA-N 499.604 4.555 0 1 JJAF Cc1coc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@@H]4CCCN5CCCC[C@@H]45)c(C)c3cc12 2356617975 YQPOGECOHAIZMA-CVDCTZTESA-N 450.579 4.730 0 1 JJAF C[C@@H](O)Cc1cc(=O)c2c(CCCCCCC(=O)[C@H](O)CCCCCC(C)(C)O)cc(O)cc2o1 2356698542 APDRBULCOHVYMR-NTKDMRAZSA-N 490.637 4.566 0 1 JJAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@@H](CC(=O)NCC2CCCCC2)C1 61923423 BGUBCOMKHLKXRW-XMMPIXPASA-N 471.686 4.954 0 3 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2Cc1nn[nH]n1 3793094 UYPACPHDFFNXEF-UHFFFAOYSA-N 464.577 4.609 0 1 JJAF investigational Cn1c(O)c(C(=O)C[C@@H](Nc2cccc3cccc(N)c23)c2ccco2)c(=O)c2ccccc21 3846486 OUUCNJCOPMJIGB-HXUWFJFHSA-N 453.498 4.999 0 1 JJAF biogenic CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4045415 GSXOSNOUSYKSKB-ILBGXUMGSA-N 481.955 4.832 0 1 JJAF COc1cc2c(cc1OC)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H](c1cccs1)N(C)C2=O 4759782 BHRVHTTVOCHZAY-SFTDATJTSA-N 479.583 4.924 0 1 JJAF COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccncc2)c1-c1ccc(F)cc1 13833974 LJSUJSMDBKUUDU-SELKBFNUSA-N 452.526 4.625 0 1 JJAF O=C(c1cc(Br)ccc1O)c1[nH]c(Cl)c(Br)c1Br 14684493 PEEAQGQIMNUWED-UHFFFAOYSA-N 458.331 4.892 0 1 JJAF biogenic O=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)Nc3ccccc3)cc2)c1Br 14955135 ZEMIXMQOAQEUEU-UHFFFAOYSA-N 476.304 4.592 0 1 JJAF C[C@@H](C(=O)c1ccccc1)n1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(C1CCCCC1)C2=O 29414253 MVXHSDLPRQQJDA-IBGZPJMESA-N 480.568 4.895 0 1 JJAF CCCSc1ccc2nc(-c3ccc(OCCOC)c(OC)c3)c(Br)n2n1 34509414 RVUOCLZIQHHJAE-UHFFFAOYSA-N 452.374 4.695 0 1 JJAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@@](CCCC(=O)N2CCOCC2)(c2ccccc2)OC1=O 36140314 QCFDLFQSJCULKM-IAPPQJPRSA-N 495.641 4.711 0 1 JJAF N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCc1ccc(I)cc1 42923023 SNCJYMNXLIZYEJ-RWDVLYHFSA-N 459.412 4.581 0 1 JJAF COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(NC2CC2)CC1 45226650 SVLKVJXUPGSVSN-IZZDOVSWSA-N 470.013 4.596 0 1 JJAF COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(Cc3cn(C)nc3C)C4)cc(C)c2c1 55089768 SSVUGFHORQVVAF-UHFFFAOYSA-N 488.588 4.673 0 1 JJAF Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)CC(C)(C)O)ccc21 58582399 VKKPZNVBRKYDRR-UHFFFAOYSA-N 457.530 4.659 0 1 JJAF CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)cc2s1 71330105 AFILYMFIVVCTKT-UHFFFAOYSA-N 476.942 4.910 0 1 JJAF COc1ccc(Oc2nc(NCc3cc(OC)c(OC)c(OC)c3)nc(N3CCC(C)CC3)n2)cc1 82065863 KEPSFNYBPKQEDD-UHFFFAOYSA-N 495.580 4.547 0 1 JJAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccccc2F)C1 82152568 FXDFCMAZUKJIIX-CALCHBBNSA-N 462.525 4.742 0 1 JJAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OC 82213427 IYVSPNXZTBDFBZ-LOSJGSFVSA-N 480.649 4.638 0 1 JJAF CCCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1 95587976 AAVDYCALQCJXLM-UHFFFAOYSA-N 489.597 4.621 0 1 JJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95873311 GKMPEHHHXVNGIY-PFBJBMPXSA-N 462.540 4.697 0 1 JJAF COc1ncccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1 96177117 KWKGJUMLJHHNHN-NRFANRHFSA-N 460.559 4.562 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 100705877 KZMKQCLEUIAMCH-UHFFFAOYSA-N 470.510 4.690 0 1 JJAF CNC(=O)[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1 101107637 RZDLGDRVOVNNQW-BGYRXZFFSA-N 455.562 4.577 0 1 JJAF O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1 114600056 SZFUWLHTOXSEDK-UHFFFAOYSA-N 461.990 4.808 0 1 JJAF O=C1C[C@H](CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21 169322333 GYWXJONOYHIRDG-MRXNPFEDSA-N 452.599 4.988 0 1 JJAF COc1ccccc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N([C@@H]1CCC(=O)N(C)C1)C2=O 169705519 OEJMHTJNVDZAGG-NTKDMRAZSA-N 493.007 4.959 0 1 JJAF CCCCc1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1 200150384 QLJIETHEHOPBEV-QHCPKHFHSA-N 463.409 4.935 0 1 JJAF CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 209791356 RLDZGDHCAJKYAC-FBLLAGFSSA-N 493.357 4.969 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1ncc(O)c2cc(S(=O)(=O)Nc3nccs3)ccc12 215504637 QLLIBQWTKDIWKH-UHFFFAOYSA-N 481.477 4.892 0 1 JJAF CC(=O)N1CCCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCCCC5)c4s3)CC2)CC1 261142686 NIFVHHHZBHSBQS-MEMLXQNLSA-N 485.698 4.507 0 1 JJAF CCc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172953 OJWARHQEXQLVMV-KRWDZBQOSA-N 459.569 4.899 0 1 JJAF CCCOc1cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587201968 DRYDFPKRYYCHFH-QGZVFWFLSA-N 476.327 4.556 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cccc(Br)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238555 DHNCHAXMLBOHIP-LSWYUMSHSA-N 450.377 4.880 0 1 JJAF NC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)cc1 587243062 COWWDCMKXINURC-UHFFFAOYSA-N 475.452 4.540 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc3c(O)cccc3C1=O)O2 587409653 SBZXBCGZFAWPGX-VZQQDINASA-N 471.509 4.599 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@H]1[C@@H](CC(C)=O)c1ccccc1)[C@@H](C2)C3=O 587450182 DWHIMHNOIWUKEX-DUOFBPECSA-N 468.505 4.636 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1c(F)cccc1Br)CC2=O 587466867 PTDIHBKLHWQVOD-OAQYLSRUSA-N 451.288 4.670 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccc(Cl)c(Cl)c2)nn1 587545778 PLANTLFFKGIVHH-SIKLNZKXSA-N 454.269 4.983 0 1 JJAF COC(=O)C(=O)c1c(-c2[nH]c(C)c(C(=O)OC)c2C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587628448 SVUODKMUMCOSPZ-UHFFFAOYSA-N 490.356 4.960 0 1 JJAF O=C(c1cn2cc(C(F)(F)F)ccc2n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655732 PXFJTYSNONBCRB-UHFFFAOYSA-N 470.357 4.697 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc(C(C)=O)cc3)c(=O)c3ccccc23)c(O)c1 587666957 ISRAGHXWMAFNQK-LJQANCHMSA-N 499.567 4.926 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)cc3nc(N)oc23)N1 587688569 YKPNNYDEDVTMAW-ASCAZGACSA-N 469.152 4.872 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587762605 UBTUIZJTDNQCIJ-YHAMSUFESA-N 491.360 4.844 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCCC1 587768143 TTZPBMQXFAINAW-OYLFLEFRSA-N 491.401 4.612 0 1 JJAF CCOC(=O)[C@@]1(CC(=O)c2cc(C)ccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793950 FQUDGWUQWIBOSA-WNSKOXEYSA-N 462.359 4.771 0 1 JJAF COC(=O)CCCCCCC1=C[C@H](O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587829397 WMFHGRDCZFIZLE-JKXTWKSPSA-N 454.380 4.522 0 1 JJAF Cc1ccc(C[n+]2cn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c3cc(C)c(C)cc32)cc1 653785909 LKVRASPPBZSHQT-IOWSJCHKSA-N 479.648 4.868 0 1 JJAF COc1ccc2c(c1)OC(c1ccc(O)cc1)=C[C@]21c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962630691 OBVFRPNQINRDHJ-JYRCXFKTSA-N 459.542 4.972 0 1 JJAF O=C(C[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21)c1ccccc1O 962660056 FZFIJWKNOWNKCG-WDYNHAJCSA-N 484.527 4.695 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cccc(Cl)c2)(c2ccccc2CN2CCSCC2)N1 962906896 RLOLNDHVZKJPDP-IGKIAQTJSA-N 497.035 4.919 0 1 JJAF COc1cc2c(cc1OC)[C@]1(CCCc3ncc(Cl)cc31)N(C(=O)c1ccccc1N)CC2 963147437 XVEBVWNGRLHTJT-SANMLTNESA-N 463.965 4.613 0 1 JJAF COc1cc(OC)cc([C@]2(c3cncc4ccccc34)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963238498 ZKWNDZUASAKEDP-MFMCTBQISA-N 491.547 4.691 0 1 JJAF Cc1cc(N2C(=O)c3c(C4CC4)cn(C4COC4)c3[C@@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 1772606495 KJMPMBQYOMBJLE-QHCPKHFHSA-N 473.964 5.000 0 1 JJAF O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(NC[C@H]3CCNC3)c(F)cc2c1=O 1857559754 OZHZTYXGXJDIGE-IBGZPJMESA-N 471.532 4.576 0 1 JJAF CCC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(CC)c2c1 1857592130 MIMHUWNBWDKIBT-HSZRJFAPSA-N 493.554 4.509 0 1 JJAF COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCCN2CCN(C)CC2)cc1OC 1857655343 WGSHKBPTKLZSDA-UHFFFAOYSA-N 480.605 4.664 0 1 JJAF S=C1NC(c2ccccc2)=C[C@@H](c2ccc([C@@H]3C=C(c4ccccc4)NC(=S)N3)cc2)N1 1857774069 ZNAZLQHVPOROPA-ZEQRLZLVSA-N 454.624 4.806 0 1 JJAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](Cc5ccc(=N)[nH]c5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@H]31)O2 2356297227 QHSZHCXVLYZYGD-QHHWJIEVSA-N 467.698 4.831 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 771044 DHKJAZUVTFPJAI-UKILVPOCSA-N 480.586 4.615 0 1 JJAF O=C(CN1CCCCC1)Nc1cc(CN2CCOCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1 1494104 UENVABGRVVRAKS-UHFFFAOYSA-N 494.039 4.888 0 1 JJAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(O)c3)[nH]c(=O)c12 13585207 FJOZRBWUECWIBB-UHFFFAOYSA-N 479.751 4.936 0 1 JJAF CC(C)C[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 13782400 RBEYXXYVZSWZGN-YGZVCBRSSA-N 452.639 4.861 0 1 JJAF CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c2OC)c(O)c1C 14590242 HBSISPMNGZHHIV-AWEZNQCLSA-N 458.551 4.964 0 1 JJAF biogenic CC(C)CN(CCCN1CCN(CCCNC(=O)c2ccc3ccccc3c2)CC1)CC(C)C 27210194 CYAAUOKQJIOUOE-UHFFFAOYSA-N 466.714 4.581 0 1 JJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1 28702854 LRRYSZJODUIJIM-UHFFFAOYSA-N 482.632 4.987 0 1 JJAF CN(CC(=O)N(C)C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2 36126705 JWTBNTCDSNQIDW-NDEPHWFRSA-N 487.619 4.642 0 1 JJAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2CC=C(C)C 36330263 FFRXVGBRWDDENU-UHFFFAOYSA-N 499.481 4.665 0 1 JJAF COc1ccc2c(c1)c(CC(=O)NCCc1ccc(O)cc1)cn2C(=O)c1ccc(Cl)cc1 43077022 IFDJTDWRBBLISL-UHFFFAOYSA-N 462.933 4.599 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1 45194357 YPUAPWSVEJJSPI-VWLOTQADSA-N 467.573 4.747 0 1 JJAF O[C@@H](CO[C@@H](c1ccccc1)c1cccc2ccccc12)CN1CCN(c2ccccn2)CC1 49089000 RGLVMZCURNVYNU-IRPSRAIASA-N 453.586 4.524 0 1 JJAF CC[C@H](NC(=O)c1c([S@](=O)CC(=O)N(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 66079248 VWXARBOUAOHYNT-LJJVSIPNSA-N 499.636 4.979 0 1 JJAF CCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(C(F)(F)F)cc21 71329233 UBAZMUIZTBCXFX-UHFFFAOYSA-N 464.875 4.681 0 1 JJAF CCCCN1C(=O)[C@@H](C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 72112696 JTYBYBHLKINBMN-RUZDIDTESA-N 463.622 4.597 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C[C@H]2C1 72175106 JIYIQLIPEXXMKB-NOOIUNMQSA-N 452.558 4.863 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccccc2OC(F)(F)F)cc1 72176645 VYJNFBDEFSXFQX-GOSISDBHSA-N 494.495 4.585 0 1 JJAF O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1 72318111 JQSRFMXTGAVHIR-UHFFFAOYSA-N 463.409 4.644 0 1 JJAF in-vitro CC(=O)N(C)c1cccc(-c2cc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n2C)c1 82078787 IGKPQAUZNBDGMM-UHFFFAOYSA-N 455.562 4.803 0 1 JJAF Cn1cc(-c2cc(F)c(CN3C(=O)[C@]4(CCN(C5CCCC5)C4)c4ccccc43)cc2F)cn1 95588247 AEHKMNQRAODAJY-MHZLTWQESA-N 462.544 4.798 0 1 JJAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1cccc(C)c1)C2 96172379 WHNASSKNNOILQR-CLRRHZRJSA-N 475.629 4.665 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 103191198 MWXLWWZRNWJTDC-UHFFFAOYSA-N 481.524 4.831 0 1 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CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)C(F)(F)C(F)(F)F 963081886 VAPSJGYJGYQULP-AVYPCKFXSA-N 492.441 4.578 0 1 JJAF COc1ccc(-n2nc(C)c([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963190925 XBRIINOJGABVOZ-LAUBAEHRSA-N 479.886 4.858 0 1 JJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)CC[C@]1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O 963232360 RPXUABNQEJFCCY-NFTQTCPJSA-N 486.653 4.708 0 1 JJAF CCN(CC)c1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cn1 1772589635 DHPLJYKFPLTVPI-UHFFFAOYSA-N 491.680 4.841 0 1 JJAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4)c12)CCC3 1857535420 WXFMAQFOQKJWIK-UHFFFAOYSA-N 469.442 4.661 0 1 JJAF CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC(=O)[C@]23C)O1 2356588251 MXZGMXMCQLDJMK-YPRZPGJMSA-N 488.709 4.645 0 1 JJAF CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](CCC(C)C)[C@@]3([C@H](O)CCC(C)(C)[C@@H]13)[C@]2(O)CCC1=CC(=O)OC1 2356769878 PVHHISIIMWHPLI-XAQMAUIVSA-N 488.665 4.728 0 1 JJAF Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(N)c2)cc1 15933777 JXZRDDMMIVCUCE-UHFFFAOYSA-N 454.574 4.671 0 3 JJAF Cc1c(C(=O)NCc2ccc(F)cc2)sc(=O)n1Cc1ccc(C(=O)c2ccccc2)cc1 61907445 KKANTKDUBYAIQM-UHFFFAOYSA-N 460.530 4.567 0 3 JJAF Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Br 2523937 KKEURADEORWJKV-UHFFFAOYSA-N 471.302 4.994 0 1 JJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4051038 DKFZSSMXTKUBKB-GGAORHGYSA-N 483.337 4.875 0 1 JJAF COc1cccc(OC)c1C(=O)NCCS[C@@H]1c2ccccc2COc2ccc(C(=O)O)cc21 13727000 CPOIWFNYSDMQMF-XMMPIXPASA-N 479.554 4.547 0 1 JJAF CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(N3CCCC[C@@H]3CCO)nc21 26403794 DLVFFPAMXHQHMG-QGZVFWFLSA-N 462.520 4.779 0 1 JJAF O=C1NC(=O)/C(=C/c2ccc(OC[C@@H](O)COc3ccc(Cl)c(Cl)c3Cl)cc2)S1 27207777 SOXUWSIXELVMFI-LYGDGENHSA-N 474.749 4.789 0 1 JJAF CCCOC(=O)N(CC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12 28377785 WXJZQYCCMBVGJO-UHFFFAOYSA-N 492.244 4.703 0 1 JJAF NCCCC[C@H](N)C(=O)N1Cc2ccccc2[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827037 DOUNIZVUDJWDSG-AZGAKELHSA-N 479.517 4.835 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C 29127197 TUZSKSVCURDDOD-UHFFFAOYSA-N 492.527 4.522 0 1 JJAF O=C(COc1cccc(Cl)c1)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12 35089425 VCBJKWQYJUIDFW-UHFFFAOYSA-N 473.963 4.768 0 1 JJAF C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 45167638 AQPBSBXSCQWZLE-FQEVSTJZSA-N 453.590 4.719 0 1 JJAF O=C1NCCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 45394483 ZLNFUFOORAFJJW-HSZRJFAPSA-N 497.570 4.672 0 1 JJAF COC(C)(C)CCC[C@@H](O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 66079630 YRJCMCBXAVZZTO-HDFOMQQSSA-N 494.757 4.930 0 1 JJAF C=CC1=C(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)[C@@H](c2ccc(OC)cc2)OC1 73240351 KIQFXRZDMJQXRK-HSZRJFAPSA-N 459.373 4.905 0 1 JJAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)NCCC2=CCCCC2)C(C)C)cs1 82070057 QXSNMRIRYADMLX-JOCHJYFZSA-N 455.624 4.970 0 1 JJAF CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085675 SSORMOJKGGUTLU-UHFFFAOYSA-N 483.446 4.782 0 1 JJAF CCCCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2OCC)n1 82088018 BBZIABVNRIUYRE-JOCHJYFZSA-N 496.629 4.910 0 1 JJAF COc1ccccc1CCNc1nc(NCCCOC(C)C)c2cc(OC)c(OC)cc2n1 82129290 GPDQLYDQKMBQJC-UHFFFAOYSA-N 454.571 4.537 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC 82143417 WTHQJYUZEPFDOS-VQQMMKBISA-N 496.652 4.960 0 1 JJAF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)C1 82159380 ZEWDBWZENSCDNJ-WATLYSKOSA-N 497.643 4.630 0 1 JJAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccc(F)cc1)[C@@H](C)CO2 95686989 OQXAWXFTCVHZEP-GOHWNWGWSA-N 499.627 4.571 0 1 JJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)CC1CC1 95872790 LKZZFECXVBIFRU-NOMHHCBYSA-N 489.660 4.545 0 1 JJAF CCOC(=O)CCSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1 103203788 LLHIVMJCFCMPBS-UHFFFAOYSA-N 450.969 4.739 0 1 JJAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N(C)C)CC2 142874990 IREXCYQKWLWLFF-XUZZJYLKSA-N 499.504 4.904 0 1 JJAF O=C(N[C@@H](Cc1ccccc1)C(=O)O[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 238745213 PBIVFLDZTAUHSL-WUFINQPMSA-N 492.575 4.570 0 1 JJAF COc1ccc(OC[C@@H]2CN3[C@H](CC[C@@H](C)[C@@H]3c3ccc(Br)cc3)C(=O)O2)cc1 253961078 CAOJJKCAKMDGBQ-WWGKXEARSA-N 460.368 4.604 0 1 JJAF C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C[C@H]2C[C@H]1C2(C)C 299880456 MHSGJDXAVHLQDN-CGJMXNBFSA-N 456.627 4.647 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299880580 MNDHQGUWZHMNSS-JCYYIGJDSA-N 492.660 4.984 0 1 JJAF C=CC(=O)Nc1cc(Nc2cncc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C 473151827 RJLKDGKEPBBBIJ-UHFFFAOYSA-N 499.619 4.510 0 1 JJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(S(=O)(=O)O)ccc4[nH]3)cc2)c(C)c1C 586950957 NPMNUSSMPOMOJK-UHFFFAOYSA-N 499.614 4.820 0 1 JJAF Brc1c[nH]c2nc(Cc3csc(-c4ccc(Br)s4)n3)nc-2n1 587017062 HIAVXOQTSQAMQB-UHFFFAOYSA-N 457.176 4.605 0 1 JJAF Cc1cc(Br)cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169356 BWPYZOPDFVWUGY-FQEVSTJZSA-N 474.355 4.841 0 1 JJAF Cc1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587179121 QGVZMEXEJRNIOB-UHFFFAOYSA-N 460.056 4.748 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Cl)cnc2[nH]1)OCc1ccccc1 587203534 KRUMNQBIJZINOB-HXUWFJFHSA-N 464.909 4.712 0 1 JJAF Cc1ccc(Br)c2c1NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324570 RLEWQMKIVPIGLU-FDDCHVKYSA-N 468.278 4.809 0 1 JJAF COc1ccc([C@@]2(Cc3ccncn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587348222 QYOUXDQJKIMARB-AHKZPQOWSA-N 456.473 4.827 0 1 JJAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(Cc4ccccc4Cl)c1SCC(=O)O)[C@@H](C2)C3=O 587452769 PGHPPIKPTGJBIW-QMHKHESXSA-N 484.961 4.567 0 1 JJAF CCOC(=O)c1cc([C@]2(c3ccccc3C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cn1C 587514389 XJFHMHGUJVZKNJ-NDEPHWFRSA-N 473.525 4.688 0 1 JJAF COC(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548480 NXCVPIQRXBSPAC-NFBKMPQASA-N 458.388 4.831 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2nc(Cl)nc(N3CCOCC3)c2s1 587617587 KQWSSNTXUBOVDP-WIYYLYMNSA-N 495.944 4.590 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C(=O)O)(c3cccc(Br)c3)C2)N1 587675659 AJVWRAKQPOBIFE-LTHQXLHKSA-N 483.175 4.897 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)O)(c3cccc(Br)c3)C2)N1 587676406 DGCRGPRCUBQSRV-LTHQXLHKSA-N 483.175 4.897 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cccc2N2CCOCC2)N1 587680617 UELYIQQICMOLFA-MPBGBICISA-N 484.207 4.811 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587694447 LPMGVISYVRKHJP-CFMSYZGJSA-N 489.168 4.805 0 1 JJAF CCOC(=O)C[C@]1(c2cc(F)c(F)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587715525 IANIAQVNWCKHPD-FVINQWEUSA-N 460.265 4.737 0 1 JJAF CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759323 FUTAPYYNUCRJOH-URSPUVDMSA-N 499.421 4.528 0 1 JJAF CC1CCN(C(=O)COc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)CC1 587770756 UCTGMQNZDQMMHJ-GYCJOSAFSA-N 475.402 4.849 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 587849241 KRYKDJUFVGETSS-HJPURHCSSA-N 474.395 4.840 0 1 JJAF COC(=O)c1ccccc1[C@@]1(c2cccnc2OC)c2ccsc2CCN1Cc1cccn1C 962373422 LVZJOKAGWZUJDW-MHZLTWQESA-N 473.598 4.627 0 1 JJAF CCOC(=O)CCC[C@]1(c2ccc(OC)cc2C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962633104 SRMXCJOVAVDLGD-WINIVTDRSA-N 455.595 4.874 0 1 JJAF COc1cccc2c3c(cnc12)CCN[C@]31C=CN(Cc2ccc(C(=O)O)cc2)C(C(F)(F)F)=C1 963056071 KWJJKGXUZFYLGF-VWLOTQADSA-N 481.474 4.758 0 1 JJAF CC[C@H](OC(C)=O)[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173989 POVXIFQFNCXNKD-XGHQBKJUSA-N 455.860 4.543 0 1 JJAF CCS(=O)(=O)Nc1cc(-c2cc(Cl)ccc2OCc2ccccc2)cn2c(C)nnc12 1857584499 IXWMUMHFVJWPFB-UHFFFAOYSA-N 456.955 4.699 0 1 JJAF CCCCCC(=O)N[C@H](C(=O)Nc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1 1911579281 VYMYDFBMRAQOKS-SANMLTNESA-N 487.604 4.947 0 1 JJAF CC(=CCC[C@@](C)(O)CCCC1=CC(=O)N(CC(=O)O)C1)CCC[C@@H](C)C=C1OC(=O)C(C)=C1O 2356339835 YIDCSRZOFJQWFI-XHCCPWGMSA-N 489.609 4.567 0 1 JJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C(=O)[C@]3(C)CC[C@H]4CC(=O)[C@H]2[C@@]3(O)O4)[C@@]1(C)CCO 2356842101 MKUUZWLOXGXWOK-BCUGZROISA-N 462.671 4.772 0 1 JJAF Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccnc2ccccc12)N1CCN(c2ccccc2F)CC1 95605173 ABOQDSDNFGILMA-MUUNZHRXSA-N 493.590 4.878 0 3 JJAF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccccc2OC)cc(OC)c1 772507 QYDIHFPMEGQPJU-AHWVRZQESA-N 494.975 4.817 0 1 JJAF CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 2489249 GCOPJJGGMSNBJG-QFIPXVFZSA-N 473.683 4.682 0 1 JJAF O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2 13734753 CTXFLDFDURQUNU-UHFFFAOYSA-N 483.637 4.805 0 1 JJAF CC1=C[C@@H]2c3c(ccc4ccc(=O)oc34)O[C@H]([C@@H](O)c3c(O)ccc4ccc(=O)oc34)[C@@]2(C)CC1 15267691 XGNSVHRNEPBIRB-XDDJUJELSA-N 472.493 4.930 0 1 JJAF biogenic COc1ccc(C[C@@H](C)NC[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC 28107949 HYHBOCVMHLENOI-WIYYLYMNSA-N 493.629 4.783 0 1 JJAF Cc1c([C@H]2c3ccccc3S(=O)(=O)N2CCCOc2ccccc2)c2ccccc2n1CC(=O)O 49792563 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CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](N)[C@@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1 145136600 KQUKOBIYBROAEB-OMODKAQXSA-N 481.681 4.952 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)C)cc2)s1 169696064 IHZDDHUPFPGNLX-DNQXCXABSA-N 488.609 4.924 0 1 JJAF Cc1cc(Nc2cc(-c3ccc(F)c(N4Cc5cc(C(C)(C)C)sc5C4=O)c3)n[nH]c2=O)nn1C 199974344 XDOHTJZKHHRFGR-UHFFFAOYSA-N 492.580 4.881 0 1 JJAF COc1cn([C@@H](C[C@@H](C)F)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 220708070 ZQIKHBBWQGREQS-SZNDQCEHSA-N 497.910 4.675 0 1 JJAF COc1ccc(SC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c(OC)c1 254124690 KLFGZXRADWEFFQ-LYZGTLIUSA-N 495.641 4.822 0 1 JJAF O=C(O)c1ccccc1/C=C/c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586879623 MBVFQEWCVCGFIL-FMIVXFBMSA-N 453.907 4.886 0 1 JJAF CCOc1n[nH]c(-c2nc3ccc(Oc4ccc(C(=O)OC)cc4)cc3[nH]2)c1Br 586980205 RIYUQFOIKALVLM-UHFFFAOYSA-N 457.284 4.693 0 1 JJAF Nc1cccc(C(=O)O)c1-c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587248203 IDIIOGFMZJYVAN-UHFFFAOYSA-N 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CCCc1c(O)ccc2c1OC1(CCN(C(=O)Nc3ccc(C(=O)OCC)cc3)CC1)CC2=O 587478743 SWEHNXOINIGOSN-UHFFFAOYSA-N 466.534 4.553 0 1 JJAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2=O)cc1 587535681 MZKGYPXQYGLUFR-UHSQPCAPSA-N 486.520 4.852 0 1 JJAF CN(C)CC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543116 HLAFBLUAJIJYLM-XUZZJYLKSA-N 468.347 4.964 0 1 JJAF O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)n1ncc2ccc(Cl)cc2c1=O 587651942 SCJIWKQSJKAFCT-UHFFFAOYSA-N 453.207 4.596 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(O)ccc2I)N1 587737823 HOOQVQJLNFSOLL-ZKANADHPSA-N 462.100 4.522 0 1 JJAF CCN(CC)C(=O)COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587742349 QWOLOZFJUSCZBO-WNSKOXEYSA-N 463.391 4.633 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)N1 587758199 CAPKGCDCUUURBI-SGANQWHYSA-N 479.349 4.662 0 1 JJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587801179 JHZRBIVJSZTGAO-PEBXRYMYSA-N 450.348 4.938 0 1 JJAF CCOC(=O)C[C@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587802434 RWXKSNZOGWTBSC-JLCFBVMHSA-N 450.348 4.718 0 1 JJAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)C[C@]12O 587824127 YNMCFWXWFOSEFL-BOGPDRCWSA-N 468.451 4.912 0 1 JJAF CC(C)(C)c1ccc(-c2cc(O)n(-c3nn(-c4ncccn4)cc3Br)c2O)cc1 587940237 NPSWSEOMEJVXTB-UHFFFAOYSA-N 454.328 4.591 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](c1ccncc1)([C@@H]1CCSC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962641860 YUIOLZHTCFQDSN-QTISVLPJSA-N 482.602 4.527 0 1 JJAF COc1cc(OC)cc([C@@]2(c3ccc(F)c(F)c3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962955949 APPKZAMHUMJUKP-GBXCKJPGSA-N 495.856 4.804 0 1 JJAF Ic1n[nH]c2cc([C@H]3c4ccsc4CCN3Cc3cccnc3)ccc12 962998237 TZVTVSHPHBNCNG-IBGZPJMESA-N 472.355 4.772 0 1 JJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCCc3ncc(C(F)(F)F)cc32)N1 963170986 JSOYZNAOXOUHSL-SJLPKXTDSA-N 464.793 4.951 0 1 JJAF COc1ccc(-n2nc(C)c([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)cc1 963190927 XBRIINOJGABVOZ-UTKZUKDTSA-N 479.886 4.858 0 1 JJAF Cc1cccc([C@]2(c3ccc(CN4CCCCC4)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963523338 HERDLVWSDZZMPH-FIBWVYCGSA-N 470.613 4.886 0 1 JJAF COc1cc2c(cc1OC)[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796742 TULMVWZUJTYSRC-DYTQHCLASA-N 456.542 4.706 0 1 JJAF O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cncc(-c3ccncc3)c2)CC(F)(F)C1 1772600233 SODWETVQHIJQOS-GOSISDBHSA-N 456.880 4.533 0 1 JJAF CO[C@]12CCc3ccc(C)c(C)c3C1=CC[C@@H]1[C@]3(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]3CC[C@@]12C 2356677700 VTDWUHQUEUBDSA-MHVLEKHGSA-N 468.634 4.677 0 1 JJAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCCCc3ccccc3)C(=O)N1CCc1c2[nH]c2ccccc12 2112362 AHPKAAIXORXISZ-SSEXGKCCSA-N 492.579 4.771 0 1 JJAF biogenic CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153924 KZVFTJCXUVENTG-YLORPAJWSA-N 496.966 4.689 0 1 JJAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 4202159 QEVSSIDKGGQSPJ-BDYUSTAISA-N 487.600 4.777 0 1 JJAF COc1cc2c(cc1OC)[C@H](C(=O)Nc1nc3ccccc3s1)[C@@H](c1cccs1)N(C)C2=O 4759781 BHRVHTTVOCHZAY-LEWJYISDSA-N 479.583 4.924 0 1 JJAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cc5ccccc5)cc4)CC3)c2cc1OC 13474804 JXZXYAHOZFCXJD-UHFFFAOYSA-N 483.572 4.592 0 1 JJAF COc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3cccc(OC)c32)CC1 13586527 PMRDKFPBXSXGDW-HSZRJFAPSA-N 465.638 4.580 0 1 JJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccccc1Cl)CCC2 13833998 GCJYXMHGXUDKEX-TYQBNQBQSA-N 498.982 4.927 0 1 JJAF COc1ccc([C@]2(Cc3ccncc3)CCN(C(=O)OC(C)C)C2=O)cc1OC1CCCC1 27406811 FOVVRXVNPNCZHA-AREMUKBSSA-N 452.551 4.669 0 1 JJAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1c(C)noc1CCc1cccc(OC)c1 28011511 WPDNSRXMIZWUDL-UVDRRRQGSA-N 468.550 4.978 0 1 JJAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1 28353143 IKDPHCOJIWPJEY-WJONJSRFSA-N 488.034 4.521 0 1 JJAF CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1 28524763 WXYPSKYUXBLDDI-UHFFFAOYSA-N 493.655 4.557 0 1 JJAF Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1 40897338 FUIWHQVIWYXEAV-UHFFFAOYSA-N 472.564 4.685 0 1 JJAF Cc1cnc(-c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 79236137 ZRYZAYKKZCMFCW-UHFFFAOYSA-N 485.335 4.976 0 1 JJAF O=C(OCCCCn1c(-c2ccoc2)nc2c(NCc3cccs3)ncnc21)C(F)(F)F 82190311 WWFIIGRLJNIJLD-UHFFFAOYSA-N 465.457 4.646 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCOc1ccccc1 82213663 WWUOFDGTHMOFJS-IFKQXBJPSA-N 478.633 4.632 0 1 JJAF CC[C@@H]1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 95556852 AQFXWTYTJAHYTB-IPPJWANRSA-N 461.606 4.644 0 1 JJAF O=C([C@@H]1CCCN1C(=S)Nc1ccccc1)N1CCC(c2noc3cc(F)ccc23)CC1 95597066 PYLYZQOIJGBLTI-FQEVSTJZSA-N 452.555 4.534 0 1 JJAF COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1 96271158 UPKRQORUWZHUIP-UHFFFAOYSA-N 479.024 4.845 0 1 JJAF Cc1ccc(S(=O)(=O)NCCc2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)cc1 96938663 PRTHIFIIWNJPMT-UHFFFAOYSA-N 482.005 4.763 0 1 JJAF O=C(Cc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)n[nH]1)Nc1cccc(F)c1 98209201 XLSVGNQXTNEETK-UHFFFAOYSA-N 451.465 4.817 0 1 JJAF in-vitro CCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 142561434 NDKRNZIJRIZOLY-OFNKIYASSA-N 485.477 4.692 0 1 JJAF COc1ccc(NC(=O)[C@@H](CC(=O)c2ccc(C(C)C)cc2C(C)C)N2CCOCC2)cc1OC 169333797 PJDCOWUHIUCNJV-XMMPIXPASA-N 482.621 4.863 0 1 JJAF CC1=NC(=O)N[C@H](c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)OCCOc1ccccc1 169729885 RBXUYZBLXHFNJT-LOSJGSFVSA-N 458.514 4.729 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc12 206105587 IMEIODYLPYNOAO-UHFFFAOYSA-N 474.464 4.828 0 1 JJAF C[C@H](N)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1 216765742 RKNDPXKXUWPXRA-HNNXBMFYSA-N 469.511 4.561 0 1 JJAF O=C1CC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 299848874 NNJWHZVJWCHNGX-DETPVDSQSA-N 462.390 4.636 0 1 JJAF COc1ccc(-c2nn(C[C@@H]3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1 299854710 BCPHVBRRBWWPKE-HXUWFJFHSA-N 496.563 4.854 0 1 JJAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(Cl)c(Cl)c4)c23)CC1 473119599 BBSHPCQHLGNIMC-UHFFFAOYSA-N 481.383 4.781 0 1 JJAF COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12 473129065 FJMAUPWFRMSLJB-JMFZDZGDSA-N 461.606 4.811 0 1 JJAF COc1cc([C@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)C=C[C@@](C)(CCC=C(C)C)O4)ccc1O 473130394 KQYSCOBBQXGSPJ-JIMJEQGWSA-N 452.503 4.694 0 1 JJAF Cc1cc(Br)cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586951769 YVAAFKDYYSSQEQ-UHFFFAOYSA-N 485.201 4.504 0 1 JJAF CCc1cc(O)nc(SCc2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)n1 586967121 UWPNEKVTQSQOFU-UHFFFAOYSA-N 453.499 4.583 0 1 JJAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2c(Br)cnc(Br)c2[nH]1 586973034 MHWWVFCQZFNONC-CYBMUJFWSA-N 484.217 4.594 0 1 JJAF CC(C)Oc1cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cc1Br 587147981 DRVFJOYPQVQYLO-ZDUSSCGKSA-N 464.310 4.907 0 1 JJAF Nc1ccc(O)c2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587340684 WMWPMXLSJYMUNZ-CUBQBAPOSA-N 467.452 4.666 0 1 JJAF CC(C)(C)OC(=O)N1CCO[C@H]([C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587342681 GMKGLJHNHVXXQA-OBTVHEKISA-N 483.536 4.675 0 1 JJAF COc1ccc([C@@]2(Cc3ccncn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587348228 QYOUXDQJKIMARB-XNMGPUDCSA-N 456.473 4.827 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2c(ccc3c2CCC[C@]3(C)CO)-c2occ(C)c21 587413974 UVABQVDGHQOBSY-IZLXSDGUSA-N 457.526 4.789 0 1 JJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(=O)C[C@H]3Nc4ccccc4NC3=O)cc1)CC2=O 587479714 CQTAOLXOKRVESK-BTYSJIOQSA-N 499.567 4.987 0 1 JJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(CC(=O)OC)ccc2COc2ccccc21 587484516 GRBOGEDAXBKOJM-MUUNZHRXSA-N 458.510 4.862 0 1 JJAF O=C1C[C@@H](c2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)Oc2c1ccc1c2CCCC1 587533312 VQPAFTPMXAKFHP-QHCPKHFHSA-N 459.523 4.800 0 1 JJAF Cc1cccn2c(Br)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nc12 587543229 KAMRJDVTYWBRMT-JXFKEZNVSA-N 451.276 4.814 0 1 JJAF COC(=O)COc1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587798442 XWDHEESQVFBPSA-LMKMVOKYSA-N 484.365 4.966 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(O)cc2)(c2ccccc2C(=O)O)N1 587833568 OMQKLWCNCYABCD-ZLOXQWCVSA-N 456.311 4.818 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1 587839420 GXVXCULVQOHBDK-WAIKUNEKSA-N 495.458 4.951 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccncc2)(c2c(N)sc3c2CCC3)N1 587854869 DQIKDWMVULLYGA-AMXDTQDGSA-N 458.400 4.942 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1cccc(Br)c1 587866657 ICLPUWIYRFBXQB-LLVKDONJSA-N 470.245 4.843 0 1 JJAF CCc1ccc2c(c1)C(=O)[C@]1(NC[C@@H]3CC(=O)N(C)c4cccc1c43)[C@H](c1ccc(OC)c(OC)c1)O2 963025225 JRQIAYHIYSNACF-LFWLDKTNSA-N 498.579 4.531 0 1 JJAF COc1ccc(NCC[C@]2(c3ccc4c(c3)OCO4)NCCc3cc4cccc(OC)c4nc32)cc1 963062446 CXBUNFGSWMLHJZ-GDLZYMKVSA-N 483.568 4.872 0 1 JJAF COc1cc2c(cc1OC)[C@@](C)(c1nc(C(F)(F)F)cs1)N(C(=O)c1ccccc1N)CC2 963152284 ZMSGEPCYLIWDJO-QFIPXVFZSA-N 477.508 4.723 0 1 JJAF Nc1ncc([C@H]2CC[C@H](O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772601119 IHVSPGLHRYHSQR-QQQUVDROSA-N 483.971 4.605 0 1 JJAF COc1ccc(NC(C)=O)cc1-c1nn([C@@H](C)c2ccc(Cl)cc2)c(=O)c2c(C)noc12 1772652407 NUPZIWWTQGZERN-ZDUSSCGKSA-N 452.898 4.590 0 1 JJAF CC(=O)Nc1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@@H]2C(=O)Nc1ccccc1 1857553100 YBTXRXNZHRVDSG-HSZRJFAPSA-N 469.566 4.836 0 1 JJAF CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3ccoc3)c12 1857621676 AGUFBDKPGAQFPC-UAPYVXQJSA-N 459.550 4.618 0 1 JJAF CCCCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 1857655145 JYQYHHCHDNASOQ-FDDCHVKYSA-N 480.567 4.942 0 1 JJAF C[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@]1(C3CCCCC3)C[C@@H](OC(=O)CO)[C@@]2(C)O1 1911580832 JXFQQIYBAMHDFG-OXBSAGKHSA-N 482.617 4.690 0 1 JJAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)[C@@H]4CCCC[C@H]4C(=O)O)C=C3C)[nH]c2c1 2356775833 OWRPIZYLRCIWQX-GNTSBZSRSA-N 481.637 4.976 0 1 JJAF C[C@@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C[C@]57C[C@@H](O)[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O 2356810053 AVQBMVLNIIMWDV-KYFVECRUSA-N 488.709 4.658 0 1 JJAF CC[C@H]1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O 72138123 QYPXIWTYOGJWTC-HXUWFJFHSA-N 478.394 4.539 0 3 JJAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(C4CCCCC4)nn(C)c3N(C)C(=O)C2)cc1 576799 SVSNCAKBFYRFJM-UHFFFAOYSA-N 467.577 4.997 0 1 JJAF COc1ccc(CN(C(=O)c2ccccc2F)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)cc1 763089 XXAWIHAQVDFFLV-QHCPKHFHSA-N 462.521 4.878 0 1 JJAF COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccccc2)c1OC 772295 OTGPPUVEIXWHGO-RCZVLFRGSA-N 464.949 4.808 0 1 JJAF COc1ccc(-c2noc(C)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OCc1ccccc1 776416 NGNDKBUDRUOKGE-HSZRJFAPSA-N 472.541 4.571 0 1 JJAF C[C@@]12C(=O)N(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2109254 KGQYWAANPXZTIO-HHHXNRCGSA-N 468.488 4.799 0 1 JJAF biogenic CC[C@@H](C)CNC(=N)c1ccc(N2CCN(c3ccc(C(=N)NC[C@H](C)CC)cc3)CC2)cc1 3986787 MGEOMOMUJUMWRO-FGZHOGPDSA-N 462.686 4.935 0 1 JJAF Oc1cc(O)cc(/C=C/c2cc([C@H](Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1 13373201 JABUEXRBDJUPEK-FICSVKCPSA-N 488.492 4.876 0 1 JJAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1[C@@H](O)c1ccccc1 13679948 XBDKDYYBHLUNSL-NDEPHWFRSA-N 454.614 4.868 0 1 JJAF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1 27654448 DTSANQSRTBGPPK-DEOSSOPVSA-N 488.673 4.797 0 1 JJAF C[C@H]1C(=O)[C@H](C)[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)[C@H]1c1ccc(Cl)cc1 28712954 PAUQMCAHJSEVKH-HZCFWTAGSA-N 475.416 4.792 0 1 JJAF CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2NCC[C@H]2c2ccc(Cl)cc2)CC1 29040991 YKILTYSZLRDQRW-UMXIMWEHSA-N 489.491 4.834 0 1 JJAF CN(Cc1ccccc1)C(=O)CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21 29125644 FIYVUUYTGICYKY-UHFFFAOYSA-N 460.965 4.507 0 1 JJAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O[P@@](=O)(O)OCC(F)(F)F 29252874 GXIJPSMISKOBOM-WAYWQWQTSA-N 478.356 4.950 0 1 JJAF CCOC(=O)/C=C1\CC(CC)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29464206 SMAVFAOGHDJNBS-RCCKNPSSSA-N 473.577 4.910 0 1 JJAF Brc1cccc(-c2nc3c(N4C[C@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)c1 36338414 GMILNIQUGIQVFJ-QUCCMNQESA-N 476.378 4.758 0 1 JJAF Cc1cc(-c2ccc(CN3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 45301792 SYXYGHIFRDHQHE-UHFFFAOYSA-N 475.658 4.552 0 1 JJAF CN(c1cc2ncc(=O)[nH]c2cc1NC(=N)NCc1cccc(C(F)(F)F)c1)C1CCCCC1 72108483 NHUPTLGZZSFYGL-UHFFFAOYSA-N 472.515 4.847 0 1 JJAF CC1(NC(=O)c2cn(-c3cccc(-c4ccc([C@H]5C[C@H]5C(=O)O)cc4)c3)c3ncccc3c2=O)CC1 72109950 HVYYDLJKIQKWSE-DHIUTWEWSA-N 479.536 4.523 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192026 VYYZBKHATGMFQY-BGBNXGLDSA-N 490.648 4.532 0 1 JJAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H]1CCCC[C@H]1N2 82205667 HOURUYLDBFBULL-DNQXCXABSA-N 470.548 4.872 0 1 JJAF O[C@@](CN(CCCOc1ccccc1)Cc1ccc(F)cc1)(Cn1cncn1)c1ccc(F)cc1F 84709220 ZKCGFEXNMXWGNP-MHZLTWQESA-N 496.533 4.555 0 1 JJAF CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 88260532 JEDFHGGTTPYXTM-NFBKMPQASA-N 485.477 4.644 0 1 JJAF O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccn[nH]2)cc1F 95584301 QEQRAYOFPZIQJD-UHFFFAOYSA-N 486.337 4.967 0 1 JJAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCCCc3ccccc3)C2)C1=O 101645291 FMVLLBKPIWVYKM-VWNXMTODSA-N 476.617 4.868 0 1 JJAF CCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114982993 TYJNQYTZEHIJAV-DEOSSOPVSA-N 477.070 4.747 0 1 JJAF COc1cc(C(=O)O)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2N(C)C(=O)CC3)n1 148465375 FJVJQVYFQYMHIB-UHFFFAOYSA-N 488.422 4.647 0 1 JJAF COc1cc([C@@H]2NC(=O)N=C(C)[C@@H]2C(=O)O)ccc1OCCn1c2ccccc2c2ccccc21 169720038 JUIFUQDVLAHWHY-DQEYMECFSA-N 471.513 4.808 0 1 JJAF Cc1ccc(-c2csc(Cn3nc(NS(=O)(=O)c4cccs4)c4ccccc4c3=O)n2)cc1 218982566 GDFFNHXELCQKJZ-UHFFFAOYSA-N 494.623 4.739 0 1 JJAF Cc1nn(C(C)C)c2c1[C@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261101592 GKJNYZBASPYBEP-FQEVSTJZSA-N 452.921 4.974 0 1 JJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1 299875299 CSPNLYGPJOWJKR-HCUOBIAZSA-N 450.579 4.507 0 1 JJAF COc1ccc(C[C@H]2c3cc(OC(C)C)ccc3CCN2CC(=O)NCc2ccccc2)cc1OC 473105923 UIMFEBPMYKAVLL-MHZLTWQESA-N 488.628 4.949 0 1 JJAF COc1nc(OC)c2c(ccn2C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1 473155993 SDFNQBXKXGBNPI-HMAPJEAMSA-N 499.523 4.534 0 1 JJAF O=S(=O)(CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)c1ccc2c(c1)CCC2 586920864 SLXKGRGZKOPBFF-UHFFFAOYSA-N 473.314 4.849 0 1 JJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)cc1 586937448 DURXKEROSZFUEJ-SNVBAGLBSA-N 492.317 4.968 0 1 JJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(OCCN(C)C)cc3[nH]2)c1C=O 586968336 QKFIYAQTGIUWPJ-UHFFFAOYSA-N 484.025 4.815 0 1 JJAF O=C(/C=C\c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)Nc1ccc(F)cc1 587167887 ZIHOKAJPDRWMFH-QXMHVHEDSA-N 470.913 4.808 0 1 JJAF C[C@]1(c2c(F)cccc2N2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330889 ISSRMWLEFKCGDW-OZXSUGGESA-N 451.469 4.781 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(Cc3ccc(Cl)cc3)c1SCC(=O)O)O2 587407596 AVRGVTNNTPWXEY-IBGZPJMESA-N 471.966 4.667 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(I)ccnc1Cl 587572275 UVHGLAMHPYNIAN-CRAIPNDOSA-N 479.657 4.748 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656035 UDZCNCGRVWGHBN-UHFFFAOYSA-N 489.356 4.519 0 1 JJAF Cc1cc(OCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1Br 587657801 ZWTBZANIFGNZEA-UHFFFAOYSA-N 467.294 4.993 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)cc3nc(N)oc23)N1 587678012 BHVFBJYTXMQUFY-ASCAZGACSA-N 469.152 4.872 0 1 JJAF COC(=O)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1 587678510 NWKXXNLNZXKXRW-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF COc1ccc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587721323 OZMJKICRJCNIHC-WIUDPPPLSA-N 472.301 4.608 0 1 JJAF COc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCCCN(C)C 587742231 QLERIXOOHRPSIX-SPLOXXLWSA-N 451.380 4.551 0 1 JJAF CCOC(=O)[C@]1(c2c(C)nn(-c3ccccc3)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587760343 XUBLNEODZGXEEZ-SHACYNPGSA-N 486.385 4.732 0 1 JJAF CCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587775428 RXBVIUPOFBXZJN-GYCJOSAFSA-N 477.418 4.617 0 1 JJAF COC(OC)c1oc2ccc(O)cc2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587826992 HRNPSVLEWHKPAJ-GIGQVBGESA-N 450.304 4.955 0 1 JJAF O=C(c1ccn(COc2ccc(Br)cc2)n1)n1nc2cc1Oc1ccc(F)cc1-2 587872823 RKXVCHJNCFUDRE-UHFFFAOYSA-N 455.243 4.479 0 1 JJAF CCN(c1ccc(-c2csc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1)S(C)(=O)=O 587923481 RKTUYUWCLFZLEL-QGZVFWFLSA-N 465.641 4.711 0 1 JJAF COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1 653713213 GVZWJBACHKMERR-UHFFFAOYSA-N 485.979 4.998 0 1 JJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1cccnc1 653730568 UFUQIVBOXLXINJ-RXVVDRJESA-N 488.583 4.589 0 1 JJAF COc1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OCC(=O)c1ccccc1 962656494 ASSWPQCRDHHQJQ-POURPWNDSA-N 496.563 4.693 0 1 JJAF COc1ccc2c(c1OC)[C@H](C1CCN(C)CC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676725 JCHRBQHVZBARKT-QFIPXVFZSA-N 462.512 4.804 0 1 JJAF Nc1c([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cnn1-c1ccccc1 962722434 XCSSUZYGUIOPJS-DHLKQENFSA-N 496.464 4.503 0 1 JJAF COc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OC(=O)c1ccccc1F 963061724 VFQVNMNPVCPXLS-RUZDIDTESA-N 458.489 4.845 0 1 JJAF CN1CCc2c(Br)cccc2[C@]12C(=O)c1cc(O)ccc1O[C@H]2c1cccc(O)c1 963280819 PQAXKEJNJKOIKK-BJKOFHAPSA-N 466.331 4.560 0 1 JJAF CON/C=C\[C@@]1(c2ccc(F)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963857197 YPIPFSJWWUCIGH-VEQGYTOSSA-N 470.541 4.679 0 1 JJAF O=C(NC[C@@H](Cc1ccc(F)cc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1 1772577359 ZGUQIIBJOCXMDV-OAQYLSRUSA-N 498.948 4.627 0 1 JJAF O=C(OCc1ccccc1)N1CCC(Nc2nc(-c3ccc(CP(=O)(O)O)cc3)cs2)CC1 1772596647 BVGRYUSZGZENBA-UHFFFAOYSA-N 487.518 4.701 0 1 JJAF O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](CN2CCC3(CC2)CC3)C1 1857571913 UYUQLGXPCIOMKM-SANMLTNESA-N 496.655 4.775 0 1 JJAF O=C1CCc2cc([C@H](O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 1857770455 HRYKMSOBBFZAAT-XMMPIXPASA-N 477.580 4.886 0 1 JJAF CCOC(=O)C[C@H]1O[C@H](c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911581917 OKQGOBSUQAVSDS-WIYYLYMNSA-N 459.951 4.890 0 1 JJAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 776130 ZGLLLPYCYPWQDV-HSZRJFAPSA-N 465.594 4.765 0 1 JJAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 776751 QLGSCGDCKTTWMK-SQJMNOBHSA-N 492.664 4.735 0 1 JJAF CCCCc1nc2ccc(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1552338 IQDYDCPHNKGCIS-UHFFFAOYSA-N 466.545 4.643 0 1 JJAF COc1ccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1 22926890 FSEPNMHZPYCNIX-FQEVSTJZSA-N 462.434 4.896 0 1 JJAF CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 27736646 LSHVKOSGRMQGAL-SPGGGKMGSA-N 450.322 4.681 0 1 JJAF CN(C)[C@@H]1CN[C@H](C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1 28467377 CBUTVXUSYPHKRU-GMAHTHKFSA-N 459.590 4.525 0 1 JJAF CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC[C@@H]1CC(=O)O 29055333 GDGULCNTKQOZMO-CQSZACIVSA-N 477.941 4.811 0 1 JJAF Cc1ccnc(C)c1C(=O)N1CC(N(C)C2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 40862144 TWQVTWWWNUSFSY-UHFFFAOYSA-N 468.645 4.709 0 1 JJAF Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(CF)s3)n2)n1 45245565 MNWNGPXPUBMEJU-UHFFFAOYSA-N 459.616 4.760 0 1 JJAF Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(C(F)(F)F)ccc21 45349872 KYXRMXGTBWTLRH-UHFFFAOYSA-N 477.840 4.982 0 1 JJAF CC(=O)Nc1ccc(CN2C[C@@]3(CC(C)(C)Oc4ccc(Br)cc43)OC2=O)cc1 71315883 KYKYFCWJDWVRBJ-JOCHJYFZSA-N 459.340 4.816 0 1 JJAF COc1cccc(CNc2nc(N3CCc4ccccc4C3)nc3cc(OC)c(OC)cc23)c1 82125899 OIUZTVYYIISAAL-UHFFFAOYSA-N 456.546 4.830 0 1 JJAF O=C(NCc1cn(CSc2ccccc2)nn1)Nc1ccc(C(=O)Nc2ccccc2)cc1 84759488 RHPXWKDDIBZRAM-UHFFFAOYSA-N 458.547 4.602 0 1 JJAF COc1ccc2c(-c3ccc(OCCN4CCOCC4)cc3)c(-c3ccccc3)c(=O)oc2c1 96922054 FYQBIQNGZSNSNV-UHFFFAOYSA-N 457.526 4.847 0 1 JJAF Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2cccc(Cl)c2)no1 100705827 GMXVQAZCKAZIKK-UHFFFAOYSA-N 465.922 4.912 0 1 JJAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2cccc(Cl)c2)o1 101137334 GHCHPHCRNIWWIR-QGZVFWFLSA-N 493.947 4.910 0 1 JJAF COc1cc(OCCN2CCCC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1C(C)C)C[C@@H]2C 169702297 CHWFOBQTOVRTBO-SFHVURJKSA-N 476.625 4.887 0 1 JJAF CS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(NCc5c(F)cccc5F)n4)ccnc3[nH]2)CC1 226056090 OPMGBDGCPBMQAD-UHFFFAOYSA-N 495.555 4.564 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CCC(=O)C(CO)(CO)[C@H]2CC4)O1 257405387 DIKWKAQBKMFLHS-YHVHJDAHSA-N 472.666 4.776 0 1 JJAF endogenous,in-man CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1 299821105 JEBGMABYMIEDAP-IRJFHVNHSA-N 465.575 4.517 0 1 JJAF CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1 299859838 YUGCFEMZJVIQQA-GMAHTHKFSA-N 478.545 4.918 0 1 JJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc(OC)c(OC)cc2OC)C[C@H]1C 299875942 DURUDQQXFQXIRH-YQBXISBOSA-N 452.507 4.593 0 1 JJAF O=C1N(Cc2ccccc2Br)c2cccn2S(=O)(=O)N1Cc1cccc(Cl)c1 473085512 XCYFKKCOCVLUGN-UHFFFAOYSA-N 480.771 4.639 0 1 JJAF COc1ccc(COc2ccc(Cn3cnc4cc(C5CCOCC5)ccc43)cc2OC)cn1 473210216 NXYJKXDQFIZEFL-UHFFFAOYSA-N 459.546 4.970 0 1 JJAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 586917993 VQBVLZDBWCKLNO-ZMZPIMSZSA-N 465.145 4.699 0 1 JJAF CCCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br 586929347 UBZYAZPVIULYCX-UHFFFAOYSA-N 472.792 4.588 0 1 JJAF O=S(=O)(NCCc1nc2cc(Br)cc(Cl)c2[nH]1)c1c(Cl)cccc1Cl 586942710 HLFFZTGLXQSOEB-UHFFFAOYSA-N 483.602 4.807 0 1 JJAF O=S(=O)(c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1)C(F)(F)F 586976720 HBOSPMLIOHTGLC-UHFFFAOYSA-N 469.666 4.851 0 1 JJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Br)cnc(Br)c2[nH]1 587079682 KFUNKRSUOGJZOL-LLVKDONJSA-N 469.568 4.860 0 1 JJAF O=C(O)c1cc(F)cc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587086697 CTGKXQXDCZYYNP-ZFFPJAENSA-N 491.350 4.802 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1 587232411 UBHDKWBMAYUAIG-UHFFFAOYSA-N 488.569 4.922 0 1 JJAF O=C(O)C1=COc2ccc(Br)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587324659 SOUCKNATRVEUHZ-ZJSXRUAMSA-N 497.272 4.909 0 1 JJAF C[C@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336027 SKNHIHRCBHCMFX-AZGAKELHSA-N 451.469 4.781 0 1 JJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccncc1)(c1cccc(CN3C(=O)c4ccccc4C3=O)c1)O2 587392625 UKBPAXIZXHBTNS-PMERELPUSA-N 489.531 4.677 0 1 JJAF CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398514 DSGWVGJAXCDOAB-SANMLTNESA-N 453.535 4.745 0 1 JJAF CCCc1c(O)ccc2c1O[C@H](c1cccnc1N1CCN(Cc3ccccc3)CC1)CC2=O 587475464 OLFYNMXBCUUGOP-SANMLTNESA-N 457.574 4.768 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556855 KMXSHJDLYFXRCJ-KOSHJBKYSA-N 476.378 4.759 0 1 JJAF COc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1Br 587654182 PGKLIXLTIAPFTB-UHFFFAOYSA-N 471.257 4.801 0 1 JJAF C[C@H](Oc1ccc(CC[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1)C(=O)O 587792107 LCYBJYGSDDHIMG-QLEMLULZSA-N 450.348 4.822 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(C(=O)O)ccc12 587820109 ABBUGRCPWXAKPY-OIRASMEMSA-N 466.306 4.657 0 1 JJAF Cc1ccc(-c2cn([C@H](CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 653888049 OWDVHUVWZWDGRU-HHHXNRCGSA-N 497.668 4.821 0 1 JJAF COc1cc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)ccc1OCC(=O)N[C@H](C)c1ccco1 963105409 QILJTPYSKMFSHM-ANZURSDLSA-N 464.537 4.793 0 1 JJAF C[C@]1(c2ccc(-n3cccn3)c(F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174988 GMJDPLHDGDAYGX-YLJYHZDGSA-N 453.823 4.546 0 1 JJAF CC(C)(C)OC(=O)N1[C@H]([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)COC1(C)C 963200057 XINPMSLVEKWHAI-QYWGDWMGSA-N 492.922 4.545 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34CCCc3cccnc34)nc(Cl)nc21 963927757 DOZMCXZWUUDFEJ-VWLOTQADSA-N 460.969 4.804 0 1 JJAF O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F 1857553085 WKDMORGVSPXDJY-UHFFFAOYSA-N 457.378 4.501 0 1 JJAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H](O)[C@H](C)[C@H]1C)OCO3 2356434264 JTLHKPZZCOQRTA-SRLQQUAWSA-N 498.528 4.698 0 1 JJAF CN1[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]21 13660676 AUBPIWKGRUIMKA-YFXJRYMSSA-N 464.491 4.900 0 3 JJAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CCN1CCC[C@@H](C)C1)c1ccc2c(c1)OCO2 13661033 VIPRTRNGEWTKTJ-IEBWSBKVSA-N 465.546 4.793 0 3 JJAF COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1 36384284 HUXGPSSWFMQFAL-NZQKXSOJSA-N 464.537 4.688 0 3 JJAF COC(=O)[C@@]12C[C@@H](CC(=O)NCC3CCCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 95600019 ZBEBONZQALITMA-RNWIMVQKSA-N 480.649 4.985 0 3 JJAF CCCCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@@H]12 29752687 BXMHOPHGWYNHDN-FTJBHMTQSA-N 464.606 4.969 0 1 JJAF CCCCN(CC)c1nc(NCc2cc(OC)cc(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066935 KOCVGXUPJUUQSG-UHFFFAOYSA-N 467.570 4.928 0 1 JJAF Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCC(C)(C)N(C)C)co2)cc1 82071723 ABICIZIRWKKDEH-QHCPKHFHSA-N 495.645 4.565 0 1 JJAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)cc1 82178266 KSBCQZYAAQLTQP-SANMLTNESA-N 493.648 4.562 0 1 JJAF O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192022 VYYZBKHATGMFQY-AMBDWCSGSA-N 490.648 4.532 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198345 MHXZLGNDSMWXEH-WIOPSUGQSA-N 491.563 4.729 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82198498 IHAJJUQYWDSMLR-KBCQWCIPSA-N 472.670 4.657 0 1 JJAF C[C@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211420 SQCAXNWKRKBPST-ZDUSSCGKSA-N 471.344 4.710 0 1 JJAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cccnc1SC 82213473 HBIJUTHUWCGEOZ-FYYLOGMGSA-N 483.678 4.817 0 1 JJAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95675856 UESSXGKYQCVSOE-NQSCKRDGSA-N 496.439 4.753 0 1 JJAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)CC1CCCC1 95709204 HXWMLPVQOJFMRY-LZCXECNNSA-N 490.710 4.535 0 1 JJAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1 95875133 IXGVEWKPGNMDMZ-JCYYIGJDSA-N 458.577 4.866 0 1 JJAF O=c1[nH]c(=O)n(Cc2ccccc2)c2c1[C@@H](c1ccccc1Cl)C1=C(O)c3ccccc3C1=N2 103529206 BGHLBDOHWYDCOY-FQEVSTJZSA-N 467.912 4.787 0 1 JJAF Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(CCC(=O)O)c(O)c2)cc1 169329524 XUBULSKVMBGTFH-UHFFFAOYSA-N 461.518 4.851 0 1 JJAF CNC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 169706761 CFBGLJFJVCLSNN-UHFFFAOYSA-N 460.561 4.561 0 1 JJAF c1cc2c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)nn4)nc3n(C3CCCC3)c2cn1 169706887 ZZUHVLBKVYTZJN-UHFFFAOYSA-N 483.624 4.693 0 1 JJAF CN(C)CCO[C@H](c1ccc(F)cc1)C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219319060 CGTQFSMDHAESNJ-XMMPIXPASA-N 467.564 4.540 0 1 JJAF CC(=O)c1cnc2ccc(-c3ccc4nc[nH]c4c3)cc2c1Nc1ccc(N2CCN(C)CC2)nc1 219348842 OCQLVXDZVDLYJN-UHFFFAOYSA-N 477.572 4.871 0 1 JJAF O=S(=O)(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1 221452450 NZQROUJDKHUYLW-UHFFFAOYSA-N 461.591 4.546 0 1 JJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(OCC)cc2)[C@]12C(=O)Nc1ccc(F)cc12 221606008 NLYGFTSQOACIJM-DPZBCOQUSA-N 476.504 4.539 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccc(Cl)cc12 253920561 FXAYTPDQXQFMLM-YNOBPPCASA-N 488.971 4.659 0 1 JJAF O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)Nc1ccccc1F 261078095 BGDAJQBEOHHXLM-WKILWMFISA-N 482.537 4.966 0 1 JJAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299874791 BYKOJPAIQQVVJH-BPUDTRNYSA-N 487.358 4.944 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299880188 LWXPITLYZDZHOI-WBJKNQCFSA-N 485.628 4.688 0 1 JJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(Br)c(O)c3[nH]2)C[C@H]2CCCC[C@H]21 586960735 NXYNBAKLCHISFI-XWIAVFTESA-N 476.396 4.726 0 1 JJAF CN1CCN(c2ccc3nc(Cc4csc(-c5ccc(Br)s5)n4)[nH]c3c2)CC1 587018886 AYOJLPWYZIEWGK-UHFFFAOYSA-N 474.453 4.853 0 1 JJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(F)c(Br)c3[nH]2)cc1 587044026 XOTLKRWWGYAEGL-OAHLLOKOSA-N 450.333 4.751 0 1 JJAF CCCCCOc1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2cc1Br 587224226 HLNUMBQNNMXXCI-OAHLLOKOSA-N 460.372 4.978 0 1 JJAF CCOC(=O)CNc1ccc(-c2nc3c(F)c(Nc4ccccc4)c(C(=O)OC)cc3[nH]2)cc1 587227048 IVYMLCJHYSJQSD-UHFFFAOYSA-N 462.481 4.874 0 1 JJAF CCc1ccc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587343907 KZGLHLIWKJRUTQ-XCZPVHLTSA-N 461.533 4.680 0 1 JJAF COc1cc2c3c(c1)O[C@@](C)(C[C@@H](c1ccccc1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587449139 AICOWESOGAAPIQ-FUAUULSLSA-N 468.505 4.793 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540136 LBNRZHYNIOIWQD-GHTZIAJQSA-N 455.260 4.644 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1c(F)cc(Br)cc12 587568282 HGIIPERJSDYACE-AVRDEDQJSA-N 457.251 4.933 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(N1CCOCC1)Oc1c2ccc2ccccc12 587598167 WTLVLNULQCRCSU-FREGXXQWSA-N 493.515 4.969 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(N2CCN(Cc3ccccc3)CC2)s1 587618113 MUZKIGAIJWASIL-SQHAQQRYSA-N 499.592 4.874 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc(/C=C/C(=O)O)n(C)c2)N1 587752119 BSVCBGNXPLYFLT-GUFIKKSFSA-N 469.354 4.851 0 1 JJAF CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 653798206 AIHZCDALDCKFNK-UHFFFAOYSA-N 455.643 4.605 0 1 JJAF Cc1cc2c(cc1F)[C@]1(C=CN(C[C@H]3CCCO3)C(=O)[C@H]1Cc1c(F)cccc1Cl)NCC2 962147350 OUWOEFUCGDHWHB-OFUUFJSKSA-N 472.963 4.661 0 1 JJAF CCOC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@@]12N[C@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962638818 NQVPGRIXQZSZDU-OETAKHSWSA-N 477.479 4.526 0 1 JJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1csc(C3CC3)n1)N2C(=O)OC(C)(C)C 962700323 ASYOZERCSUKCGS-YADARESESA-N 458.555 4.900 0 1 JJAF COc1ccccc1[C@@]1(c2ccccc2CN2CCCCC2)NCCc2nc3ccccn3c21 962990620 RQVJRMPJUHTWFB-GDLZYMKVSA-N 452.602 4.766 0 1 JJAF COc1ccc2c(c1OC)[C@](c1ncc(-c3cccnc3)o1)(C1CC1)N(C(=O)c1ccccc1N)CC2 963139829 LLNRPSHBZIOILC-LJAQVGFWSA-N 496.567 4.688 0 1 JJAF COc1ccc2nc(-c3ccc(-n4nnnc4-c4cc(OC)c(OC)c(OC)c4)c(C)c3)sc2c1 1772586822 MVSJFJCEXANRRZ-UHFFFAOYSA-N 489.557 4.949 0 1 JJAF O=C(NC[C@@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 1772629043 XPILIRKQJUBSIN-ROUUACIJSA-N 457.405 4.663 0 1 JJAF Cc1nn(-c2ccc(Br)cc2)c2ncnc(Nc3ccc(OCCCO[N+](=O)[O-])cc3)c12 1772644507 DLMBTKRRDPATTD-UHFFFAOYSA-N 499.325 4.607 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCN2CCCCC2)cc1 1857568908 GGOLMVMHJCDTKF-UHFFFAOYSA-N 484.637 4.693 0 1 JJAF COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(F)cc3Br)nn2)cc1 1857594691 NXJVPSCQLWXKJV-UHFFFAOYSA-N 498.337 4.785 0 1 JJAF COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CCCC1 1857596882 IEIVDJOQPSGERM-UHFFFAOYSA-N 476.455 4.996 0 1 JJAF Oc1ccc([C@H]2[C@H]3c4cc(O)cc(O)c4[C@@H](c4ccc(O)cc4O)[C@H]2c2cc(O)cc(O)c23)cc1 2356389748 GNSJZCNHHBQAHE-QZQBRAAYSA-N 470.477 4.784 0 1 JJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cc(OC)cc(OC)c2)c1 767522 BBWWBUIINKDTMK-BDYUSTAISA-N 474.557 4.553 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCc1ccccc1N 773234 SZQFEEIJXKEMOL-LADGPHEKSA-N 467.928 4.868 0 1 JJAF COc1ccc(OC)c(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccc(OC)cc2OC)c1 777224 OQSPWUPCTCAEBO-UHFFFAOYSA-N 468.550 4.646 0 1 JJAF O=C(O)CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1 3780013 OKFKXUMMUSRABT-QFIPXVFZSA-N 453.583 4.625 0 1 JJAF Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN(C)C)cc1)C2=O 3979346 RQRUABSSKUUZEJ-UHFFFAOYSA-N 492.583 4.836 0 1 JJAF CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl 13560330 JVLWFOCFTARHQQ-UHFFFAOYSA-N 481.983 4.879 0 1 JJAF COc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl 13643473 GWDRNDFJJHXBAV-UHFFFAOYSA-N 486.399 4.981 0 1 JJAF COC(=O)c1c(-n2c(C)ccc2C)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832374 JOOXQHDQFYEAHU-UHFFFAOYSA-N 493.571 4.850 0 1 JJAF CN1CCN([C@@H](CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccccc2)CC1 28646180 PPOPMJMQVHENPH-HKBQPEDESA-N 470.705 4.769 0 1 JJAF Cc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242346 VGBBXLWOWUXXFE-FYFQDWPSSA-N 470.522 4.997 0 1 JJAF Cc1c2ccc(N(C)c3ccnc(Nc4ccc5c(c4)nc(NC(C)C)n5C)n3)cc2nn1C 45195543 VMJUMDHYUZCKRK-UHFFFAOYSA-N 455.570 4.890 0 1 JJAF Cc1ccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)s1 72120574 LMYYPGVGVUETTR-OAQYLSRUSA-N 454.555 4.580 0 1 JJAF Cc1cc2c(NC3=NCC4=C3CN(C(=O)O[C@H](CN(C)C)c3ccccc3)C4(C)C)ncnc2s1 96172499 WAHAHRFZNLMFQG-OAQYLSRUSA-N 490.633 4.654 0 1 JJAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1[C@H](C)c1ccccc1S(=O)(=O)c1ccccc1 96270527 VZERRHDOKIILDL-GOSISDBHSA-N 460.555 4.928 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 104550824 PSFIYYRCPKUSEH-UJKDDNSUSA-N 486.653 4.531 0 1 JJAF COC1=C(OC)[C@H](OC(C)=O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O 114588846 XXAVUEUAHANHQA-UOZQJPALSA-N 462.583 4.662 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cc(Cl)ccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O 136688754 VUGBABCGXFDDSL-UHFFFAOYSA-N 486.959 4.801 0 1 JJAF CC(=O)N1CCC(c2nc(C)c(-c3cc(C(=O)N4CC(c5ccc(C#N)cc5)C4)ccc3C)[nH]2)CC1 142872175 LDFKUQUZDAFZMO-UHFFFAOYSA-N 481.600 4.531 0 1 JJAF Cc1cccc(C)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(F)(F)C1 147767076 MMPWGUOUQMNBPM-OAQYLSRUSA-N 475.543 4.881 0 1 JJAF Cc1ccc(CNC(=O)[C@@H](CCN)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 169349943 DVJNJECXHHZMFU-MUUNZHRXSA-N 455.646 4.873 0 1 JJAF CN1CCC[C@H]1COc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1 202670269 CGMDOPYATRWQCC-IBGZPJMESA-N 486.580 4.561 0 1 JJAF Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3ccccc3)csc12 206525445 GQXOPCNSCXMGKK-UHFFFAOYSA-N 479.363 4.686 0 1 JJAF O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1 215282507 MFQRMKLWPGAHIZ-FPYGCLRLSA-N 471.292 4.965 0 1 JJAF O=C(O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Oc2ccc(CO)cc2F)cn1 218493752 XMVFKJNSUYUADZ-UHFFFAOYSA-N 451.237 4.763 0 1 JJAF CCCC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 238780990 KWTUXIMRONCECS-KRHBGBPHSA-N 486.605 4.859 0 1 JJAF O=C(N[C@H]1CC[C@H](CNc2nnnn2-c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl 261180609 WABSPWAORLAVAZ-KOMQPUFPSA-N 478.906 4.735 0 1 JJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2C1 587032311 SRISESRYHVLBEO-UHFFFAOYSA-N 478.578 4.644 0 1 JJAF O=S(=O)(Nc1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1cc(F)ccc1F 587140807 RKBJTHNIXSSFPW-UHFFFAOYSA-N 457.355 4.865 0 1 JJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(Br)ccc(Br)c2[nH]1 587201649 AOZKZVNSNYRDPL-CYBMUJFWSA-N 497.143 4.530 0 1 JJAF Nc1cccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1C(=O)O 587248774 VZALYWLLBCNGST-UHFFFAOYSA-N 458.371 4.921 0 1 JJAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345353 FBVUTFJHUATYTI-LXFBAYGMSA-N 492.499 4.528 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4cc(Br)ccc4Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O 587421022 ZBFNPCBBKVFQHB-NPMXOYFQSA-N 467.271 4.666 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(c4ccc(OC(C)C)cc4Oc4ccc(C(=O)O)cc41)[C@@H](C2)C3=O 587452208 JVGQQRPPADNCEM-CCLHPLFOSA-N 458.466 4.978 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503805 CWQIKQVYSXXKFX-DEOSSOPVSA-N 460.448 4.967 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(=O)(=O)c2ccccc2)cc1 587608728 SILQPUTZAJVVEG-JYFHCDHNSA-N 458.491 4.928 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3c(OC)cccc3OC)c(=O)c3ccccc23)cc1OCC 587671741 REXJRTRRRNNECZ-UHFFFAOYSA-N 474.513 4.567 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)c3c(c2)OCCO3)N1 587679459 FKEXJJKXALUQPD-HUTHGQBESA-N 457.137 4.746 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1 587843412 ZKWHHUVCKILHBN-QMHKHESXSA-N 495.458 4.951 0 1 JJAF Cc1cc(C)cc([C@@]2(/C=C3\NC(=O)CS3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587858469 QWFOZSAOSORCPA-GVJJABOOSA-N 461.400 4.687 0 1 JJAF COc1ccc([C@@H](CC(=O)c2ccccc2)C(C(=O)Nc2ccccn2)C(=O)Nc2ccccn2)cc1 653714730 HVONIPAWYPRIFJ-HSZRJFAPSA-N 494.551 4.735 0 1 JJAF Nc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc(Cl)nc1Cl 963451428 VNUOADOQIODRLS-LAUBAEHRSA-N 481.339 4.693 0 1 JJAF C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C 1772579692 BFXOPDPBDZUCFW-UHFFFAOYSA-N 499.619 4.603 0 1 JJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NCCc1cccnc1)CC3 1772604438 ZFAKLTWGTSDWSJ-QHCPKHFHSA-N 466.610 4.744 0 1 JJAF COc1cc(C(=O)c2cnc(-c3c[nH]c4cc(Br)ccc34)[nH]2)cc(OC)c1OC 1857544974 VAFQNOODXMYVLB-UHFFFAOYSA-N 456.296 4.577 0 1 JJAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCN=c1c2c([nH]c3cc(Cl)ccc13)CCCC2 1857598994 WKYCVHHGPCFKPD-QHCPKHFHSA-N 490.051 4.549 0 1 JJAF COc1cc(N[C@@H](C(=O)c2c[nH]c3cc(CCS(C)(=O)=O)ccc23)c2ccccc2)cc(OC)c1 1857641803 NFZIKWRCYNHBKH-AREMUKBSSA-N 492.597 4.808 0 1 JJAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356400106 QHXRECDJMISLNM-MODXMZHESA-N 474.726 4.939 0 1 JJAF COC(C)(C)CCC[C@H](O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C 2356559156 YRJCMCBXAVZZTO-RHFXXWPQSA-N 494.757 4.930 0 1 JJAF CC(=O)O[C@@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356773747 HQJSCXYJQVACQR-BVMRBGHYSA-N 473.698 4.908 0 1 JJAF Cn1c(=O)c2cc(NC(=O)NCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1 61926036 UQNJCRHAQXIFQG-UHFFFAOYSA-N 454.452 4.729 0 3 JJAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 61930959 JZVPAZWZNYOHKL-FQEVSTJZSA-N 475.954 4.505 0 3 JJAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 777016 MTCIEVNPQIRVAY-LADGPHEKSA-N 454.611 4.867 0 1 JJAF COc1ccc(CN[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 777569 FTYVQEWFTQJODJ-RUZDIDTESA-N 464.606 4.608 0 1 JJAF Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccc(Br)cc1 1483719 ZGCIEDVRSYXYMD-UHFFFAOYSA-O 489.437 4.757 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCCOC 4214047 QCIMCJVSYBBQRF-NHCUHLMSSA-N 485.419 4.633 0 1 JJAF COc1cc([C@@H]2COc3cc4c(cc3[C@H]2OC(C)=O)-c2c(cc(O)cc2OC)CC4)ccc1O 13378541 CMIPGPXJTWZURY-KDYSTLNUSA-N 462.498 4.661 0 1 JJAF biogenic CCCCc1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1 13557088 PSHGSPWKLMXULC-UHFFFAOYSA-N 482.387 4.823 0 1 JJAF CCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 13739997 JWGAFPHAKJMGER-UHFFFAOYSA-N 458.606 4.512 0 1 JJAF Cc1cccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)c1 13833934 AHWZEKXSJHDUBC-RTBURBONSA-N 480.458 4.660 0 1 JJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C)cc3)N2C1=O 15957998 NSTMUSKLTRXALJ-VPUSJEBWSA-N 490.563 4.875 0 1 JJAF biogenic COc1ccc2c(c1)CC[C@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)C2=O 22927634 SZHPVHIWUUOQFZ-HHHXNRCGSA-N 484.640 4.864 0 1 JJAF COCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2 25209178 FVYZPMNYXZWLSP-IFMALSPDSA-N 468.613 4.558 0 1 JJAF biogenic CC(C)N1CCN(CCN2CCN([C@@H]3C[C@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O 26661157 ZCEXQVGRWXYTLW-AOYPEHQESA-N 485.047 4.819 0 1 JJAF CCN(CC)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976082 OREMVQODZWZFQC-OAHLLOKOSA-N 489.421 4.548 0 1 JJAF Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3 29127299 ZTSFFHIKWHSHGP-UHFFFAOYSA-N 469.561 4.793 0 1 JJAF O=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccccc3)ccc21 29405046 CRKZSWJQTBJEPC-UHFFFAOYSA-N 452.507 4.647 0 1 JJAF Cc1c(NC(=O)N(C)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-] 34631716 GCPQSRQKSKYVBM-MRXNPFEDSA-N 475.480 4.966 0 1 JJAF CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)COc1ccccc1 35135602 CPRKOIMGCKHKFA-UHFFFAOYSA-N 462.594 4.672 0 1 JJAF O=C(N[C@@H](CCN1CCC(n2cnc(Cc3ccccc3)n2)CC1)c1ccccc1)C1CCC1 38147802 HJIFNRLOZKIKIM-SANMLTNESA-N 457.622 4.554 0 1 JJAF CC1(C)C=Cc2c(cc(O[C@@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@@H]3O)c3ccc(=O)oc23)O1 39166884 SVNBKSLEKBMPRA-CLJLJLNGSA-N 488.492 4.736 0 1 JJAF endogenous,in-man CC(C)COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12 43014325 PEOWGCZHIMSTFM-FQEVSTJZSA-N 478.592 4.647 0 1 JJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1/C=C/n1cnc2c(NC3CC3)ncnc21 43024140 RPZKBXDJFLRVCM-ZHACJKMWSA-N 470.581 4.620 0 1 JJAF O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc(-c3ccccc3)cs2)CC1 45229050 WDUOIMBQPUHECT-UHFFFAOYSA-N 462.594 4.518 0 1 JJAF Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12 45352972 XKNDLPMAXNMALL-IBGZPJMESA-N 479.544 4.722 0 1 JJAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@@H]3CC34CCCCC4)C(=O)[C@H]2C1 72176117 CUSFZHWWFPQQNA-DHIUTWEWSA-N 458.562 4.557 0 1 JJAF CC(C)CCS(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 72316963 QUBQEEMIZDIMOR-UHFFFAOYSA-N 488.613 4.775 0 1 JJAF COc1ccc(N2C(=O)N[C@@]3(C[C@@H]3c3ccc4cccc(OCc5ccccc5)c4n3)C2=O)cc1 73224272 WKNJCBXQAFCCBV-SKCUWOTOSA-N 465.509 4.805 0 1 JJAF O=P(O)(O)[C@H](Cc1cccc2ccccc12)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 84403438 UGLAENRVRPVULB-CLJLJLNGSA-N 499.511 4.640 0 1 JJAF CC[C@@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 96170630 CTBIJMZOVXFZMW-PTFIGZPYSA-N 459.435 4.660 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C 101636089 BYFBIHGWAJPFIB-QVKFZJNVSA-N 481.519 4.692 0 1 JJAF CCOP(=O)(CCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1)OCC 103258456 GXZIHMSRYZODGT-UHFFFAOYSA-N 484.472 4.813 0 1 JJAF CC(C)(C)C(=O)N1CCN(c2cc(Cl)c3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)CC1 144779121 IFDWUJHTRQAYAY-QFIPXVFZSA-N 452.904 4.813 0 1 JJAF C[C@@H](Nc1nc(Nc2ccc([S@](=N)(=O)C3CCCC3)cc2)ncc1Br)C(C)(C)O 149858383 PLXAEHIIAZHAND-JYCIKRDWSA-N 482.448 4.902 0 1 JJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cc(O)cc3F)ccc2F)C1 168470460 MXGJFGVAPMJHRD-MJBXVCDLSA-N 456.468 4.750 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4cccc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169290978 SFXSYZVVJJLJLE-UWPYJHSNSA-N 483.608 4.695 0 1 JJAF COc1cc(-c2noc3c2CCC[C@]3(O)Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 221560534 GQFHGIMJYTXSDV-VWLOTQADSA-N 451.473 4.889 0 1 JJAF NC1=N[C@@](c2cc(N[C@H]3CCCc4cc(Br)cnc43)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226104561 MRKDFUXEARNASF-JKXYVKTPSA-N 481.316 4.667 0 1 JJAF CCN(C(=O)c1cccc(-n2nc(C)cc2C)c1)[C@@H]1CCOC2(CCN(c3ccccn3)CC2)C1 257342195 ZNMRTQAQMJDNBN-RUZDIDTESA-N 473.621 4.564 0 1 JJAF CCCCO[C@@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)c2cc(OC)ccc2OC)C1 299882425 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1 JJAF COc1ccc(CCN(C)c2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3)n2)cc1OC 82133417 WKMHRGVSUQBVFX-UHFFFAOYSA-N 482.584 4.770 0 1 JJAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2cccnc2SC)C1 82198938 MRSRLWOSPVZKNL-GGAORHGYSA-N 483.678 4.817 0 1 JJAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H](c1ccccc1)CN2 82209155 MHCPSBIRDSMIJC-HSZRJFAPSA-N 482.515 4.571 0 1 JJAF COC1=C(C)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N34 85532575 WQJCBMGLZHBHRQ-OVLWOZGGSA-N 457.611 4.798 0 1 JJAF biogenic,in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1cccc(F)c1 95727660 AVFCLOVKAROERI-KYTVRQNUSA-N 481.612 4.530 0 1 JJAF CNC(=O)[C@]1(N)C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1 101059026 OHDQKQGDHONPAR-XMDBHEJHSA-N 474.445 4.977 0 1 JJAF O=C(O)c1csc(-n2nc(-c3ccccc3)c(I)c2-c2ccccc2)n1 103249897 GTJJLJIKGSUJFX-UHFFFAOYSA-N 473.295 4.966 0 1 JJAF C[C@@H](C(=O)NCc1cc(C(C)(C)C)nn1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 113487243 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CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(I)cnc4[nH]3)c2C1 587032477 WVZJQPADLAWXKB-UHFFFAOYSA-N 482.347 4.584 0 1 JJAF COC(=O)c1cc(Cl)c2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc2c1 587091747 NVWAJEHYILYROC-UHFFFAOYSA-N 491.894 4.808 0 1 JJAF Cc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2cc1F 587173415 UTUVLAIEGIIDSU-OAHLLOKOSA-N 463.532 4.784 0 1 JJAF O=C1C[C@@H](c2c(-c3ccc4c(c3)OCCO4)nc3ncccn23)Oc2c1ccc1c2CCCC1 587513115 AUSSCQDMNUIMJB-QHCPKHFHSA-N 453.498 4.753 0 1 JJAF C[C@]1(c2ccc(I)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570256 NXGYIQTZSWECBS-VQIMIIECSA-N 464.280 4.935 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12C[C@@H]1CN(C(=O)OCc3ccccc3)C[C@H]1C2 587594506 MLWJBGGXGWUKOW-REHUZNOOSA-N 471.509 4.771 0 1 JJAF CCOc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587597276 QNCHUQBWTIYFRC-RPLLCQBOSA-N 478.497 4.912 0 1 JJAF CCOC(=O)c1c(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)sc(C)c1C 587609806 AGRHXSBAWAPXNO-QFQXNSOFSA-N 495.553 4.996 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)COc3c(C)cccc3C)c(=O)c3ccccc23)c(O)c1 587666874 GWHATLKGOXVGFG-UHFFFAOYSA-N 471.557 4.951 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCCCC1 587764363 DWHFTZZPEAFPDV-MYYSRTQBSA-N 491.401 4.612 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc3c(c2)OCCO3)(c2ccccc2C(=O)O)N1 587833336 FZQOEJKUYLHKQN-HWRSSNJWSA-N 498.348 4.884 0 1 JJAF CCc1sc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Br 962648276 ZEPYMEOQUWIBEG-DOMZBBRYSA-N 450.276 4.660 0 1 JJAF Cc1cccc2c1[C@]1(CCN(Cc3ccccc3)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841689 QSHCBMVMYALPQD-AJTFRIOCSA-N 450.579 4.733 0 1 JJAF Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnn1 1772602291 USSJQLOQXQBGTM-GCJKJVERSA-N 474.556 4.653 0 1 JJAF NCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(Oc3nccs3)cc2)[nH]1 1857563260 UQUXPBRFRNMBHY-UHFFFAOYSA-N 464.599 4.507 0 1 JJAF O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1 1857585633 VJPUYJUFUMDBBD-NRFANRHFSA-N 452.942 4.738 0 1 JJAF COc1ccc([C@@H](CNC(=O)CCc2ccccc2)OC(=O)/C=C/c2ccccc2)cc1OC 1857630920 DWJIYAKEDVDRMO-CJQNAUOBSA-N 459.542 4.751 0 1 JJAF CC=CC(=O)O[C@@H]1C=CC=CC[C@H](O)C[C@@H](O)C=CC=CCCC[C@@H](C)OC(=O)C=CC=CC1 2356323907 GPAVSOORVSIRRW-KEVKATSASA-N 470.606 4.819 0 1 JJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@](C)([C@]12O)[C@@]3(C)[C@]12C[C@@H]4CC[C@@H]1C[C@@H](Cc1ccccc1O)C2 2356869509 XNAIHISNJLJPGB-TXCBEGQDSA-N 450.619 4.758 0 1 JJAF CC1(C)C[C@H](N(CCc2ccccc2F)C(=O)COc2ccccc2)c2cc(C(N)=O)ccc2O1 758642 QUHHKQSEHDHXCN-DEOSSOPVSA-N 476.548 4.677 0 1 JJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1OC 4081627 NTDXWSXRUVHLME-LADGPHEKSA-N 450.922 4.765 0 1 JJAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)cc2)[C@@H]1c1c[nH]c2ccccc12 9560629 ZUVNBVADMSGFDP-DQEYMECFSA-N 457.505 4.873 0 1 JJAF C[C@H](C[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O 13730444 TUTKIOIDWNRCDP-RTBURBONSA-N 467.031 4.934 0 1 JJAF O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCCN1CCOCC1)Cc1cccs1 20685768 RQQWMKUCBIUMKW-UHFFFAOYSA-N 462.681 4.709 0 1 JJAF Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 20994984 DQMPOYKINIAFBE-JOCHJYFZSA-N 479.989 4.725 0 1 JJAF COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC 26006962 QXUMYHYMXFAQPE-UHFFFAOYSA-N 475.453 4.529 0 1 JJAF COC(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869424 MQQUIUGJIRPZPV-OAQYLSRUSA-N 468.450 4.568 0 1 JJAF COc1ccc([C@@H]2ON=C(c3ccc(C4=NO[C@@H](c5ccc(OC)c(OC)c5)O4)cc3)O2)cc1OC 48999347 JMWMUMIZJYQNAC-UIOOFZCWSA-N 492.484 4.535 0 1 JJAF COc1ccccc1N1CCN(CCCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1 58584093 WEXLHWFGOZCTNY-UHFFFAOYSA-N 481.662 4.509 0 1 JJAF O=C(OCc1cn([C@H]2C[C@H](c3ccccc3)N(CC3CCCCC3)C[C@H]2O)nn1)c1ccccc1 72139726 PGOUIMJRWRNNGN-KWXIBIRDSA-N 474.605 4.564 0 1 JJAF CCCCOCCOC(=O)CN(C)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074098 HECZVADGHKJAHR-UHFFFAOYSA-N 496.404 4.811 0 1 JJAF O=C(N[C@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1csc(-c2ccc(Cl)cc2)n1 82081028 XRYYNOBETQKYLV-JOCHJYFZSA-N 492.000 4.986 0 1 JJAF COc1ccc(CCNc2nc(NCCc3cccc(OC)c3)nc3cc(OC)c(OC)cc23)cc1 82131557 VSDBWPIRVSIAMB-UHFFFAOYSA-N 488.588 4.973 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)OC)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C 85593786 PELIGLOADSCSLO-AVZPPWFKSA-N 488.665 4.520 0 1 JJAF COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)cc1 95873117 MIUSDJBPCCVFPT-VJGNERBWSA-N 461.606 4.719 0 1 JJAF Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccc(F)cc5)CCCCN4[C@H]3CO)cc2)cc1 95875131 IXGVEWKPGNMDMZ-OZNIXHKMSA-N 458.577 4.866 0 1 JJAF Cc1ccc(C)c(C2=C(OC(=O)Cc3ccc(Br)cc3)C3(CCC(=O)CC3)NC2=O)c1 103222373 YZDDFFGQLYEVMT-UHFFFAOYSA-N 482.374 4.575 0 1 JJAF O=C1CN(Cc2ccccc2)CCN1C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 103226849 FXYOTVCPJDWYFU-OAQYLSRUSA-N 482.411 4.807 0 1 JJAF CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242234 NEZRLVDPFUFEKB-BGYRXZFFSA-N 474.600 4.697 0 1 JJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)nc31)[C@@H]1CC[C@@H](C2)N1 113220499 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CC[C@@H]1CC[C@@]2(C1)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962976640 XJKHBECLBDKLPL-VACKSFLCSA-N 497.975 4.704 0 1 JJAF CCOC(=O)CCCCC[C@@]1(c2ccc(F)cc2F)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963039653 ZGLLAXPZWQQCJU-QLXKLKPCSA-N 456.533 4.775 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2ccc(C(F)(F)F)cc2)NCCc2c(C(=O)O)cccc21 963131901 PEOPVLTXRWSOBY-DEOSSOPVSA-N 455.432 4.767 0 1 JJAF O=C(O)c1cccc2c1CCN[C@@H]2c1cn(-c2ccncc2)nc1-c1ccccc1Br 963152982 UVDPYVTZLTWVKD-QFIPXVFZSA-N 475.346 4.630 0 1 JJAF Cc1cc(-c2cnn3c(NC[C@H]4C[C@](C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1 1857540819 BXZODUUCJBMAQB-WHRVXCTMSA-N 488.636 4.524 0 1 JJAF CN(C)c1cc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)ccc1C(F)(F)F 1857565551 FJKKHGDOBTXQCX-UHFFFAOYSA-N 494.521 4.588 0 1 JJAF COc1c(Cc2cccc3ccccc23)c(N)c(=O)n2c1SC[C@H]2C(=O)Nc1ccc(C)cc1 1857570079 NZIOSLWXMCNASY-QFIPXVFZSA-N 471.582 4.777 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CN3CCC3)ccc2F)cc1F 1857610092 FBTZFSFVDPEXDW-UHFFFAOYSA-N 484.981 4.693 0 1 JJAF COc1ccc2c(c1)c([C@H]1CC(c3ccc(F)cc3)=NN1C(=O)c1ccc(OC)nc1)cn2C 1857649059 XMYRNEAVPSTAJB-XMMPIXPASA-N 458.493 4.721 0 1 JJAF COc1ccc(OC)c(-c2ccc(CN3CCCC3)c(NS(=O)(=O)c3ccccc3)c2)c1 1911571622 JSZXDJQLSDJGKN-UHFFFAOYSA-N 452.576 4.767 0 1 JJAF CN1C(=O)C2=C[C@H]3[C@H]4[C@H](c5c(c6ccccc6n(C)c5=O)OC4(C)C)[C@@]2(OC3(C)C)c2ccccc21 2356539705 XLBDXPCQJKIUQL-COUIDWKPSA-N 482.580 4.646 0 1 JJAF CC(C)CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O 13659568 PYDDOFAGOLKGKC-ZEQRLZLVSA-N 454.575 4.835 0 3 JJAF CCOC(=O)[C@@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1-c1c(C)cccc1C 205858505 ZXOGUKAGEWDWAK-NRFANRHFSA-N 494.596 4.959 0 3 JJAF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccsc2)cc1OC 772698 FLPCOTBJNLVDLT-GGAORHGYSA-N 470.978 4.869 0 1 JJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055912 FASNTVJUKHNWIA-FRIZENJKSA-N 497.792 4.857 0 1 JJAF COCCN1C(=O)c2cc(C(=O)Nc3cc(F)ccc3F)ccc2[C@@H]1Nc1cc(F)ccc1F 9609169 CRZPQDQOUBEYEV-JOCHJYFZSA-N 473.426 4.708 0 1 JJAF CC(C)(C)OC(=O)NCCC(=O)Nc1cccc([C@@H](c2c(O)oc3ccccc3c2=O)C2CC2)c1 13743240 AIQMZJQTKPUPCL-QFIPXVFZSA-N 478.545 4.894 0 1 JJAF O=C(O)c1cccc2nc(N3CCCCC3)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12 13832287 JPVMNGNDKFHLJP-UHFFFAOYSA-N 479.544 4.620 0 1 JJAF Cc1ccc(CNC(=O)c2ccccc2N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](C)N3C2=O)cc1 15969704 GGRVGIMWQOCWGQ-AVRWGWEMSA-N 478.552 4.861 0 1 JJAF biogenic CC(C)N(CC[C@@](CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)c1ccccc1 26266810 GECUSIZVKHTWBS-HHHXNRCGSA-N 470.057 4.880 0 1 JJAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12 28640442 FGIYCQIAITURAD-LBPRGKRZSA-N 458.898 4.671 0 1 JJAF O=C1NC(=O)[C@@H](Cc2ccc(OCCc3oc(-c4ccccc4)nc3Cc3ccccc3)cc2)O1 29337720 WLUCKNVHXOCATF-RUZDIDTESA-N 468.509 4.731 0 1 JJAF CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccccc3C2)CC1 36351914 YQIYAENRFJRKMN-JOCHJYFZSA-N 459.009 4.508 0 1 JJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2ccccc2)n1 45168037 JIFLAMJSRJSNOK-SANMLTNESA-N 483.591 4.918 0 1 JJAF C[C@H](CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 45386315 DPYUFQCUTCRCNH-LJQANCHMSA-N 491.579 4.738 0 1 JJAF Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)cc1 49089593 APRNMJWYFKJVAT-UHFFFAOYSA-N 452.580 4.720 0 1 JJAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CC(c3ccccc3)(c3ccccc3)C[C@H]2C1 58563772 FKDOUOQXDBGJMU-FGZHOGPDSA-N 476.020 4.884 0 1 JJAF CC(=O)O[C@H]1[C@@H](n2cncn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 72113504 STDZUGPQMVRUJJ-XVNATOMISA-N 454.659 4.868 0 1 JJAF CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 72122678 RIMTXZIUOVDSSA-JLXZXSBASA-N 481.677 4.804 0 1 JJAF COc1ccc([C@@H]2C/C=C/C[C@@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C(C)C)C(=O)N2)c(OC)c1 100086926 BFWSPGRNJVUHOI-CUAMYLEDSA-N 480.605 4.775 0 1 JJAF CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc([C@H]2C[C@@H]3C[C@@H]2[C@H]2[C@@H](C(=O)O)[C@H]32)c1 101421143 SQPUPAACQRNHPK-PBUOPKLXSA-N 489.656 4.670 0 1 JJAF C[C@H]1C[C@@H]2CN3[C@](CC[C@@]4(C)[C@@]5(C)CC(=O)O[C@@]34C[C@]3(C)[C@@H]5C(=O)[C@H](C)[C@@H]4C[C@H](O)[C@@H](C)C[C@H]43)(C1)O2 137356509 YPCYHGCGCHKNGL-CZAGGKOISA-N 499.692 4.531 0 1 JJAF CCc1nn(Cc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)c(CC)c1CC(=O)O 168939852 JXISDKYJXZELKZ-UHFFFAOYSA-N 473.495 4.632 0 1 JJAF COC/C=C/c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1 219101665 KTJLGJXEMNHTFM-ONEGZZNKSA-N 490.505 4.661 0 1 JJAF O=C1CCC[C@H](c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CC1 586883932 JBUOYPFRCRJHLQ-ZDUSSCGKSA-N 451.470 4.999 0 1 JJAF O=C1c2ccoc2CC[C@@H]1Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586908046 QCSAORWSJAYTFP-CYBMUJFWSA-N 455.923 4.598 0 1 JJAF CC(C)[C@@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)N(C)C(=O)OCc1ccccc1 587197517 FSRZLYWNZLAWRT-FQEVSTJZSA-N 460.538 4.588 0 1 JJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@@H]1CCCc4ccccc41)[C@@H](C2)C3=O 587450670 FQIKYBFXVFRWER-QPLUXOGLSA-N 452.506 4.993 0 1 JJAF 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COCCOCCCc1ccccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587795233 RAGXAARGSNMONO-HJPURHCSSA-N 450.392 4.982 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCn1cc(Br)c(C)n1 587864971 XECZAQQKLCDHBZ-UHFFFAOYSA-N 471.277 4.966 0 1 JJAF COc1cccc([C@@]2(c3ccc(Cl)cc3Cl)NC[C@@H]3CC(=O)N(C)c4cccc2c43)n1 963015748 AJSNTDFEHFSZHM-BSEYFRJRSA-N 454.357 4.742 0 1 JJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(C)c(C)c1)c1ccccc1CN1CCOCC1 963636427 QTNQKUXMLDDWJQ-IPBJYNAHSA-N 486.656 4.979 0 1 JJAF COc1ccc2c(c1OC)[C@]1(C=COc3ccc(C)cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805442 DMPSYVVLNXZPPZ-SSEXGKCCSA-N 494.547 4.911 0 1 JJAF COC(=O)c1ccc(F)c([C@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963903913 KXWABBNMLOQCSR-VGSWGCGISA-N 457.498 4.647 0 1 JJAF CC1=C[C@H](CN(C(=O)C2CC2)C(=O)C2CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356729017 ZWKOFZKEGPKOJA-ZRBLBEILSA-N 462.594 4.704 0 1 JJAF CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccc(Br)c3)no2)(C(=O)O)CC1 15935438 JXXKTBAOYJCROM-UHFFFAOYSA-N 465.344 4.749 0 3 JJAF 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CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1C=C[C@H]2CCC1 100893529 QAMZVCDYTWQOKZ-JTJRZUOTSA-N 495.583 4.541 0 1 JJAF CN1C(=O)[C@H](NC(=O)Nc2cc3c4ccccc4nc-3c[nH]2)N=C(c2ccccc2)c2ccccc21 101243588 SUJSQBYCMPEUIG-SANMLTNESA-N 474.524 4.629 0 1 JJAF COc1cc(C(=O)N[C@@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225455 ARBFTPRTDRSGAE-OAQYLSRUSA-N 472.511 4.603 0 1 JJAF COc1ccccc1N1CCN(CCCCOc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC1 103268621 KRYXISNTLLSZEX-UHFFFAOYSA-N 483.008 4.925 0 1 JJAF CCc1cc2c(cc1N1CCN(C3CCC3)CC1)C(C)(C)c1[nH]c3nc(C#N)ccc3c1C2=O 114803653 GTKHEBGPALQWQI-UHFFFAOYSA-N 453.590 4.542 0 1 JJAF CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(Cl)s2)c1 169311686 IMNJSFZZFIQTDI-UHFFFAOYSA-N 486.800 4.636 0 1 JJAF O=C(OC[C@@H](O)CO)[C@H](Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1 169321230 LOICFMWFLIOEOJ-PGRDOPGGSA-N 463.313 4.802 0 1 JJAF C[C@@H](CC1CCCCC1)N(C)C(=O)COCCOCC(=O)N(C)[C@@H](C)CC1CCCCC1 169335652 ZLRIMWVQHLSIHZ-VXKWHMMOSA-N 452.680 4.654 0 1 JJAF CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)CC2)CC1 206087277 HSZZUBRMIFJQQA-UHFFFAOYSA-N 475.555 4.573 0 1 JJAF C[C@@H]1CN(CCc2ccccc2)[C@H]2C[C@H](NC(=O)CCN3CCCCC3)C[C@@]1(c1cccc(O)c1)C2 253635811 FXROOLOZZNPVGG-NBFBOCTJSA-N 489.704 4.738 0 1 JJAF CCC/C=C\C=C/C=C/C(=O)O[C@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 255281711 XRKKWQJXMDOLJE-YQSOJLQBSA-N 480.645 4.862 0 1 JJAF C[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1 299870981 XJFSIKHNSJQSFU-FQEVSTJZSA-N 474.634 4.798 0 1 JJAF CC1CCC(NS(=O)(=O)Cc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)CC1 586952447 GDFPUDMKHCRZLJ-UHFFFAOYSA-N 494.539 4.832 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4cnc(C(F)(F)F)cc4[nH]3)cc2cc1Br 586999012 RXSWWNWERRTXSR-UHFFFAOYSA-N 454.202 4.911 0 1 JJAF CC(C)COc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1Br 587006773 RRYCYXJDVZGQKM-UHFFFAOYSA-N 465.149 4.832 0 1 JJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587040817 CHGGMTFVZRPDGW-NSHDSACASA-N 452.296 4.844 0 1 JJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(OC)ncc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587057301 VBZGCFHJSYQEJL-IBGZPJMESA-N 459.333 4.838 0 1 JJAF N[C@H](N=O)c1ccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2c1 587086575 AOJRBIQSGORXBS-KMLVTLPRSA-N 487.391 4.688 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587182278 NSIPWHXVIXEHSE-ZDUSSCGKSA-N 456.287 4.513 0 1 JJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2c(Br)cnc(Cl)c2[nH]1 587198862 UBFIRYDBXFPGLX-UHFFFAOYSA-N 456.731 4.900 0 1 JJAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587347106 LCKFNWQZCLMFTG-LEAFIULHSA-N 492.499 4.707 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1COC1CCN(C(=O)OCc2ccccc2)CC1 587584377 XEVAOZXPWXBHOU-LOSJGSFVSA-N 489.524 4.540 0 1 JJAF COCCCc1cc(OC)c(OC)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599353 WVSWMUHVLOBZTJ-BVAGGSTKSA-N 450.487 4.691 0 1 JJAF Cc1nc(C(=O)O)c([C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587610403 FURKRRCJFCROSO-HXOBKFHXSA-N 465.508 4.822 0 1 JJAF O=C(c1nn(-c2ccccc2C(F)(F)F)cc1O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658330 LPPIIYUDPLETNY-UHFFFAOYSA-N 494.404 4.801 0 1 JJAF CCOC(=O)c1ccc(-n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1 587664796 JDSUFCXSLQVLGL-UHFFFAOYSA-N 457.530 4.781 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)N[C@H](C)COC)c(=O)c3ccccc23)c(O)c1 587666054 OSDMQUSXLDYBKN-LJQANCHMSA-N 496.677 4.933 0 1 JJAF COc1ccc(I)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587738229 LPRCBVGIGYUBQM-VVVCHXIZSA-N 476.127 4.825 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2N)(c2ccccc2C(=O)O)N1 587746980 KDBVLTQOEHQITA-NPMABZOXSA-N 455.327 4.695 0 1 JJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)c1cccnc1 587775622 SKOPFZKBLDYLKA-MCMMXHMISA-N 471.326 4.835 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1ncc(Br)c1C 587864962 WWHLYYNADZHFEN-UHFFFAOYSA-N 457.250 4.575 0 1 JJAF CCOC(=O)CCCC[C@]1(c2cccc(OC(C)=O)c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962631144 QNAQHPRCWMRHDZ-GDJIYFAZSA-N 483.605 4.873 0 1 JJAF Cc1nc(-n2nnc3c2CC[C@@H](C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)ncc1F 1772589128 CGEIUUNQVXPGAL-GXSJLCMTSA-N 453.827 4.726 0 1 JJAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(Cl)c(Cl)c1 1772592358 CLNCTPCQWVHYIL-FXAWDEMLSA-N 455.332 4.925 0 1 JJAF Cn1cc2ccc(NC(=O)c3ccccn3)c(N3CCC(Oc4ccc(F)cc4F)CC3)c2n1 1857552846 JSLTZCCRVAOOPA-UHFFFAOYSA-N 463.488 4.547 0 1 JJAF COc1ccccc1NC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 1857760891 RQJMUJXEXKLMHB-UHFFFAOYSA-N 466.541 4.900 0 1 JJAF CC1=CC[C@H]([C@H](C)[C@@H]2C[C@H](O)[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)[C@H](O)C[C@]23C)OC1=O 2356324316 IWULFPXTAXSAEF-VQIACXTCSA-N 496.644 4.567 0 1 JJAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=C(C[C@H]3O)C(C)(C)[C@H](O)CC1 2356400346 XHVQNPUWDKXKRO-FZPMDTPASA-N 458.683 4.613 0 1 JJAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc5c(cc4OCC=C(C)C)OCO5)OC[C@@H]23)cc(OC)c1OC 2356414726 OSWJSYJAWZFDIM-XOSANVASSA-N 484.545 4.861 0 1 JJAF O=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2[C@]12c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1 2356481693 YOJXOIWMUVWNAB-LMSSTIIKSA-N 496.471 4.724 0 1 JJAF COc1cc(O)c([C@@H](CCN2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661432 IAHVIMBCBUXBEG-XLIONFOSSA-N 459.583 4.689 0 3 JJAF C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5c(-c6ccc(C(F)(F)F)cc6)cccc5c4CCN3C(=O)[C@@H]12 199738305 OSWMWNQXAXFLSO-CUCDBKBVSA-N 455.480 4.934 0 3 JJAF O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1CCCCC1 22927855 DZHYOLLAEHGGIO-AREMUKBSSA-N 494.507 4.593 0 1 JJAF O=C(Nc1nc(-c2cc(-c3c(F)cccc3Cl)no2)cs1)C(=O)OCc1ccccc1 27708704 BOGCBZINZNFFLV-UHFFFAOYSA-N 457.870 4.940 0 1 JJAF COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCN(c4ccccc4)CC3)n2)c1 28527523 FBSKEMVZJMUVAS-UHFFFAOYSA-N 468.557 4.860 0 1 JJAF CCC[C@@H]1[C@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)[C@H]1CCC[C@H]12 70718799 RPLGOYMXQFIFEL-WGMYTSDYSA-N 459.590 4.656 0 1 JJAF CCCNC(=O)c1ccc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1O 71318223 UINKFHVDLKMTRC-UHFFFAOYSA-N 458.362 4.817 0 1 JJAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCc2ccccc2)cc1Cl 82191060 CWARISBPUMIKOU-SFHVURJKSA-N 490.007 4.978 0 1 JJAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82213418 RFSDYKYYIFGZCC-DNQXCXABSA-N 484.637 4.700 0 1 JJAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn(C)c3N(C)C(=O)C2)cc1 100041391 MBDBQURRJPBIBY-UHFFFAOYSA-N 461.529 4.617 0 1 JJAF O=C(NS(=O)(=O)c1ccccc1)[C@H]1CC[C@H](c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)CC1 100823812 OGSCHRSUQSCGBL-IYBDPMFKSA-N 477.508 4.874 0 1 JJAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)cs1 169695988 CFQMAXKBAWBIDJ-IZZNHLLZSA-N 491.609 4.983 0 1 JJAF CC(C)c1[nH]nc2c1[C@@H](c1ccccc1OC(CO)CO)N(c1ccc(-c3ccsc3)cc1)C2=O 169696954 ORYUFZWTSCZXOY-AREMUKBSSA-N 489.597 4.743 0 1 JJAF C[C@H]1C(=O)[C@H](C)[C@H](c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 195085923 OIODEYGULCNQIN-BRUHTKEMSA-N 488.459 4.707 0 1 JJAF COc1cc([C@H]2OC[C@H]3[C@H](c4cc5c(cc4OCC=C(C)C)OCO5)OC[C@H]23)cc(OC)c1OC 238783617 OSWJSYJAWZFDIM-GZLQHJCCSA-N 484.545 4.861 0 1 JJAF CCOC(=O)c1sc2ccc(NCc3c[nH]cn3)cc2c1NC(=O)c1ccc(OC)cc1 299869854 VMDPCPSJNHHQFO-UHFFFAOYSA-N 450.520 4.674 0 1 JJAF COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCC(=O)O)cc(O)c3c(=O)c2O)cc1 473090274 NVJLGUHPADGQQW-UHFFFAOYSA-N 454.475 4.632 0 1 JJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(Br)c2[nH]1 586935833 JKRCEYHBUBVSRT-MRXNPFEDSA-N 468.442 4.715 0 1 JJAF COC(=O)c1cc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2cn1 586965330 JBZWXWQYGVORDG-UHFFFAOYSA-N 480.937 4.590 0 1 JJAF Cn1nc(-c2nc3ncc(Br)cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587129741 FQVCIVBOINBWNF-UHFFFAOYSA-N 471.265 4.938 0 1 JJAF FC(F)(F)c1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(I)c1 587178414 AUZZISHRDNRBPT-UHFFFAOYSA-N 458.103 4.614 0 1 JJAF COC(=O)c1cc(Br)c2[nH]c(/C=C/c3cccc(I)c3)nc2c1 587185170 YKDSYDMUPCQIQC-AATRIKPKSA-N 483.103 4.887 0 1 JJAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587342983 ITOHISARQXGTJP-KSCKTEMCSA-N 473.500 4.786 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccc(C(F)(F)F)cc1)CC2=O 587463595 BQZLNXIIBFTJFW-QHCPKHFHSA-N 464.436 4.747 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1OC 587537961 BZZZYVWOOLPJCF-WIYYLYMNSA-N 457.276 4.875 0 1 JJAF CCOC(=O)COc1c(Br)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538169 CTHUOYDRUSGCAR-RDPSFJRHSA-N 499.313 4.800 0 1 JJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1Br 587677826 MBVKUNICHNCWIR-NIVTXAMTSA-N 459.153 4.992 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N1 587761629 BLJGQYYEKJRBKF-ZAMGYDSWSA-N 472.358 4.774 0 1 JJAF CCCCN1CC2CN(CCCC)CC(C1)C21N[C@@H](C)Cc2ccc(F)c(Br)c21 587775768 UYHLTGJBGAPJEY-XZDXXMTMSA-N 466.483 4.782 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc3[nH]c(=N)[nH]c3c2)N1 587801951 IUVPTUMTPFXZRR-JCQPUDPBSA-N 451.343 4.703 0 1 JJAF Cc1ncsc1CCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587853205 LNURVCYRCTUSQE-JCQPUDPBSA-N 486.410 4.720 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O 587868887 VMLCPVROISOYKO-UHFFFAOYSA-N 497.355 4.571 0 1 JJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccc(Cl)cc4Cl)[C@@H]3C2)n1C 653717845 LJXBPSXSJHVHOV-HNAYVOBHSA-N 493.464 4.778 0 1 JJAF COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)CCO3)cc1OC 653786123 ZRINYPMMJJMYER-FQEVSTJZSA-N 464.587 4.918 0 1 JJAF Cc1ccc(C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c2C)cc1 653790469 IEZGVTCBROBCJS-ZWXJPIIXSA-N 491.659 4.977 0 1 JJAF CCOC(=O)CC[C@]1(c2sccc2Br)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962558064 AISIPZRNYUJUHI-RCDICMHDSA-N 482.440 4.991 0 1 JJAF COc1ccc2c(c1OC)[C@](c1ccccc1)(c1c(N)sc3c1CCOC3)N(C)[C@@H](C)C2 962563436 GGLULPYBQGWOIZ-YHAMSUFESA-N 450.604 4.589 0 1 JJAF CN(C)c1ccc(NC(=O)C[C@@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962630382 DZCALQMCZVOTGF-UHSQPCAPSA-N 454.618 4.744 0 1 JJAF CC(=O)c1ccc2c(c1)[C@](C)([C@H](C)Oc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638487 UGUCTLBOKOTTDP-CGSPVCNISA-N 453.535 4.818 0 1 JJAF Cc1ccc([C@@]2(c3cccc(C)n3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)c1 962674231 VVRHUSGCBBRBKM-WDYNHAJCSA-N 451.570 4.946 0 1 JJAF CC1CCC([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)CC1 962922509 JZZDIQZKFLCQJP-DGVOOMJZSA-N 453.535 4.670 0 1 JJAF Cc1ccnc([C@]2(c3ccccc3F)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1 962922686 DUMIFJOWNSDSAR-LBNVMWSVSA-N 470.500 4.918 0 1 JJAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@@H]2c1cnc(NCc2ccccc2)nc1 962962756 XCRHQABMSBKYFL-JOCHJYFZSA-N 454.496 4.848 0 1 JJAF Cc1cn2c(n1)[C@@]1(CC=C2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963020791 NQUATWPHHDEJJX-HFZDXXHNSA-N 472.932 4.596 0 1 JJAF COc1ccc2c(c1OC)[C@@]1(CCN(CCc3ccccc3)C[C@@H]1C)N(C(=O)c1ccccc1N)CC2 963145684 UYGWPVOERMKLBT-UGDMGKLASA-N 499.655 4.764 0 1 JJAF CC(=O)Oc1cccc([C@]2(c3ccc(OC(C)C)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963237065 UEFONKMRLWXEMR-JDXGNMNLSA-N 496.563 4.838 0 1 JJAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(C)cc4C)c3=O)noc1-2 1857541658 CNRTYUNWLRJJEP-UHFFFAOYSA-N 472.545 4.506 0 1 JJAF COc1cccc(NC(=O)Oc2cc(=O)n(CCCO)c3c2C[C@@H](CC=C(C)C)C(C)(C)C3)c1 1857545097 OSUISUYDBPYBAS-LJQANCHMSA-N 468.594 4.948 0 1 JJAF COc1ccc2c(c1)c(-c1[nH]c(=NCCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1 1857579378 JJMRPVGTDRDQOU-UHFFFAOYSA-N 486.597 4.662 0 1 JJAF COc1ccc(C2=N[C@@H](c3ccc(OC)cc3OC)[C@@H](c3ccc(OC)cc3OC)N2)c(OC)c1 1857609394 HKIZUGSEVJJHDJ-WMPKNSHKSA-N 478.545 4.571 0 1 JJAF O=C(O)c1ccc(CN2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(Cl)c(Cl)c2)cc1 1857753291 OHGZCAVATPTWID-OAQYLSRUSA-N 469.324 4.897 0 1 JJAF Oc1nc2ccccc2n1C1CCN([C@@H](CCc2ccccc2)c2nnnn2Cc2ccccc2)CC1 72141838 SEWNDJCITNTHMW-MHZLTWQESA-N 493.615 4.788 0 3 JJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 771045 DHKJAZUVTFPJAI-ILBGXUMGSA-N 480.586 4.615 0 1 JJAF CCc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4OC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2132257 SHAWBEGXQMSCAL-QXNWPYRLSA-N 493.607 4.971 0 1 JJAF biogenic CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4038204 LSRDGZYKOGHRIY-XNMGPUDCSA-N 462.638 4.570 0 1 JJAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCN1CCCC1 4296626 QUFUOFZJTIUJTH-LADGPHEKSA-N 473.976 4.572 0 1 JJAF COc1cc([C@@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccco2)ccc1OC(C)C 9546237 WWLSZLMFSKJGJI-NOKYJCPASA-N 454.567 4.566 0 1 JJAF COc1ccc([C@H]2[C@@H](C(=O)NCc3ccccn3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 9778555 NDFYEFIHXSTBCW-NSOVKSMOSA-N 493.563 4.901 0 1 JJAF CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 13760937 MAXKXPNYSHCJHW-SANMLTNESA-N 497.599 4.675 0 1 JJAF COc1ccccc1[C@H](C)C(=O)N1C[C@H]2[C@@H](C1)C(c1ccccc1)(c1ccccc1)CC[S@]2=O 13781136 CPXJDCBDUXOLGC-BSEYTFSYSA-N 473.638 4.764 0 1 JJAF COc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(OC)cc2)cc1 27652064 DIDDNDOFOUPAED-UHFFFAOYSA-N 498.756 4.883 0 1 JJAF CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O 34252193 DFTIVEDQZSJGFD-AREMUKBSSA-N 477.649 4.843 0 1 JJAF O=C(NCC1(O)CCCCC1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 43023524 DXDXQXHFSCYCGC-UHFFFAOYSA-N 463.544 4.520 0 1 JJAF COc1cc(-c2nnc3n2CCCN3[C@H](c2ccc(F)cc2)C2CC2)ccc1-n1cnc(C)c1 66111564 HHFHIXGKIMTFOU-DEOSSOPVSA-N 458.541 4.948 0 1 JJAF Cc1ccc(-c2c(CC(=O)Nc3cccc([S@](C)=O)c3)c(C)nc(CC(C)C)c2CN)cc1 66156681 MSXDGACEMXATOV-MGBGTMOVSA-N 463.647 4.941 0 1 JJAF Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccc(CO)c21 84652001 FDUARUFKVHYSKK-UHFFFAOYSA-N 452.432 4.969 0 1 JJAF CC1(C)C[C@H](O)[C@@]23[C@H](O)C[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(O[C@H]2O)[C@@H]3C1 96086483 HUTBSECGWQRLCI-OWYJUUJQSA-N 490.725 4.642 0 1 JJAF in-vitro CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1 100705830 FYXNWLITGZIGBU-UHFFFAOYSA-N 475.530 4.657 0 1 JJAF CC(C)c1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1 113089960 CUZDIRXOISDDCV-HHHXNRCGSA-N 483.591 4.923 0 1 JJAF COC(=O)N(CC(=O)O)Cc1cc(F)cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1 140383180 WRIGKAXYBAIJRE-UHFFFAOYSA-N 462.861 4.675 0 1 JJAF CC1CCN(c2ccc3[nH]c(-c4n[nH]c5ccc(NC(=O)[C@H]6CC6(F)F)cc45)nc3c2)CC1 146995616 BRMRDHFLNDECPA-QGZVFWFLSA-N 450.493 4.936 0 1 JJAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2 169362363 WWZNPMCMNQTFRR-MVERNJQCSA-N 456.989 4.605 0 1 JJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OCC(C)C)cc2)no1 169696233 LDPUCBSBIPMURW-XZOQPEGZSA-N 475.545 4.578 0 1 JJAF COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C 205013375 AJPHAKJTBZKFNC-NQIIRXRSSA-N 487.579 4.864 0 1 JJAF COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C[C@H](C)O)c3)ccc2cn1 207707679 KNTNNABZSHTFKS-KRWDZBQOSA-N 468.561 4.940 0 1 JJAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255286703 ZCMRWDBWJQLSDG-RRFGYMDUSA-N 450.704 4.771 0 1 JJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 299887220 YLWTYJRNULDKMW-JDPKWCEZSA-N 497.792 4.857 0 1 JJAF COc1ccc2nc(-c3ccc(OC)c(S(=O)(=O)Nc4ccc(Br)cc4)c3)[nH]c2c1 586948692 SLNXWXLOUYWBKZ-UHFFFAOYSA-N 488.363 4.810 0 1 JJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccnc(Cl)c5[nH]4)c3c2)cc1 586951583 ZHLNLDUZWQGLET-UHFFFAOYSA-N 495.948 4.732 0 1 JJAF Cc1ccc2c3c(cc(-c4nn(C)cc4I)nc13)-c1ccccc1C2=O 586994998 CNOOHFFZFXAMTR-UHFFFAOYSA-N 451.267 4.760 0 1 JJAF CC(=O)NC1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)CCC(C)CC1 587234903 YMLVWNNDYHADQF-UHFFFAOYSA-N 460.987 4.559 0 1 JJAF COC(=O)C[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322416 GZPAAQMEJVYXTK-GGAORHGYSA-N 486.293 4.506 0 1 JJAF COc1cc2c3c(c1)O[C@@]1(CC(C)(C)Cc4c1c(C)nn4-c1ccc(C(=O)O)cc1)[C@@H](C2)C3=O 587430751 GREIPQQAVFDGQP-PPHZAIPVSA-N 458.514 4.503 0 1 JJAF CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2Br)CC1 587539501 IWXOBHNEFKJSAW-DHLKQENFSA-N 495.373 4.609 0 1 JJAF C[C@@]1(c2ccccc2I)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567019 BJIHVNIODUCVBP-RXVVDRJESA-N 458.251 4.874 0 1 JJAF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587709430 MMVLVHHVUQRVJT-BIBXISHDSA-N 484.291 4.716 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H](NC(=O)OC(C)(C)C)C/C2=C/N(C)C)N1 587745874 XIVJQUCMOJKYPU-JPAYNBFLSA-N 482.438 4.840 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1ncc(C(F)(F)F)cc1Cl 587868299 JROYEGIYNZWIJF-UHFFFAOYSA-N 464.753 4.923 0 1 JJAF CC(C)N1CCN(CCNC2CCN(c3cccc([C@H]4Nc5ccccc5C4(C)C)c3)CC2)CC1 618009225 JGTUKJPAUHYTGK-GDLZYMKVSA-N 475.725 4.715 0 1 JJAF Cc1cccc(NC(=O)[C@H]2C(=O)N3CCCc4cccc(c43)[C@]23NCCc2ccc(F)c(C)c23)c1C 962379856 VVDFEECKWQZPTB-FREGXXQWSA-N 483.587 4.688 0 1 JJAF Cc1c([C@]2(C)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cnn1-c1cccc(Cl)c1 962622113 AZURSYCJLUCKIQ-PZJWPPBQSA-N 465.859 4.595 0 1 JJAF O=N[C@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1 962706167 LHXFMARMVGRLSY-ILBGXUMGSA-N 458.543 4.812 0 1 JJAF O=C(O)CCC[C@@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977403 PIMCFAQNWYGKEW-CYFREDJKSA-N 459.876 4.869 0 1 JJAF CCCc1ccc(C(=O)COc2ccc([C@@H]3NCCc4nc5ccccn5c43)cc2OC)cc1 962985775 GVYMQGRSGORKJZ-MHZLTWQESA-N 455.558 4.792 0 1 JJAF CCSC1=N[C@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1[C@]21c2nn(C)cc2CCN1C 963956602 YYAFLMWFTPZIAO-YIXXDRMTSA-N 455.631 4.638 0 1 JJAF CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O 1772584928 ZTLVQLMWISVHNO-BOABCMKYSA-N 478.633 4.691 0 1 JJAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@H]2NCCC=C2c2cccc(F)c2)cc1F 1772652415 OLOOMIKZFUNYRS-GOSISDBHSA-N 497.976 4.700 0 1 JJAF CC(C)CNc1nccc(=NCCCN[C@H]2CCCc3c2[nH]c2ccc(OC(F)(F)F)cc32)[nH]1 1857546930 URROWWKYPINOPS-FQEVSTJZSA-N 476.547 4.816 0 1 JJAF CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C 1857572240 DBDXRFYGZAEXEW-AATRIKPKSA-N 487.963 4.638 0 1 JJAF Clc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1 1857586891 YZIQRELFLDIWSE-UHFFFAOYSA-N 473.024 4.719 0 1 JJAF COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(Br)cc3)nn2)cc1 1857612476 OPALZSQBIBPWGV-UHFFFAOYSA-N 480.347 4.646 0 1 JJAF CC(=O)Nc1ncnc(N2CCC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)C2)c1-c1ccccc1 1857647473 KIIMLRTXAMGBLB-HXUWFJFHSA-N 483.494 4.520 0 1 JJAF CC1=C[C@H](CN2CCN(c3ccccc3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356838853 MDYOLMXLCPZUIW-ARNLJNQMSA-N 474.653 4.689 0 1 JJAF N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 3948383 QTXVVWRWTOUXLI-UHFFFAOYSA-N 484.343 4.660 0 1 JJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c1 4036628 ZIUDVWSOJUPPQH-AHKZPQOWSA-N 457.574 4.820 0 1 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)cc1 4052164 QRUYKICKCFSQQC-SQHAQQRYSA-N 474.557 4.553 0 1 JJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055162 OILWVGAAHUEYCU-FPOVZHCZSA-N 452.357 4.682 0 1 JJAF CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(OC)c(OC)c3)no2)CC1 13441315 ZAHWLODEKOTGDR-UHFFFAOYSA-N 465.594 4.902 0 1 JJAF C[C@H](CCOc1ccc(-c2noc(C(F)(F)F)n2)cc1)CCN1CCN(c2ccncc2)C1=O 28521287 QWQAMULOAWDCJZ-INIZCTEOSA-N 475.471 4.888 0 1 JJAF O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CCN(CC2=C[C@@H]3CC[C@H](C2)N3C(=O)C2CC2)CC1 28979899 LEASHGSZLZHMRT-FCHUYYIVSA-N 494.533 4.530 0 1 JJAF COc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242359 WPGZXQCLJIYEMI-BPPDEHEISA-N 486.521 4.697 0 1 JJAF CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 40165336 SVRBKLJIDJHADS-USWSLJGRSA-N 477.579 4.796 0 1 JJAF endogenous,in-man COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(C)ccc23)cc1 40379438 AKSHDZZBHIEERR-KRWDZBQOSA-N 476.504 4.932 0 1 JJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](COCCO)c1ccccc1 40568373 JALYOEQAGVCURF-GOSISDBHSA-N 451.407 4.575 0 1 JJAF C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2ccccn2)CC1 40640393 WPIUGWPHZRJCKU-NVLVTIJYSA-N 485.672 4.863 0 1 JJAF COc1cc2nc(N3CCCN(C)CC3)nc(NCc3cccc4ccccc34)c2cc1OC 82125445 SACCBMVJKOUZHQ-UHFFFAOYSA-N 457.578 4.554 0 1 JJAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCCCc3ccccc3)c2cc1OC 82129911 MDKDGTULBAKCOX-UHFFFAOYSA-N 464.610 4.681 0 1 JJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2cccnc2SC)C1 82198937 MRSRLWOSPVZKNL-JTHBVZDNSA-N 483.678 4.817 0 1 JJAF COc1ccc(-c2nc3c(NCCCNC(=O)c4cccs4)c(Br)cnc3[nH]2)cc1 84602992 NSNZIHNPWOUVQN-UHFFFAOYSA-N 486.395 4.690 0 1 JJAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C(=O)OC(C)(C)C)c1 84708915 IUYUXCDTFOJSEH-QGZVFWFLSA-N 488.650 4.731 0 1 JJAF N[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1 96177973 MIGBRRLWOHGMGM-DYESRHJHSA-N 471.508 4.509 0 1 JJAF COc1ccc([C@@H]2CC(=O)c3c(cc4c(c3O)CC[C@](C)(CCCC(C)(C)O)O4)O2)cc1O 96923990 JKVINBILQDMNEH-FNZWTVRRSA-N 456.535 4.838 0 1 JJAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C2CCCCC2)co1 101115769 PYRYGTVIJGRYHE-GOSISDBHSA-N 465.550 4.638 0 1 JJAF CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@@](c3ccsc3)(Cc3cc(OC)c(OC)cc31)O2 102869180 YGLPZRAMCIBEON-UKILVPOCSA-N 453.560 4.943 0 1 JJAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1 116257227 CEQBNUJPFJXLFR-HSZRJFAPSA-N 488.849 4.539 0 1 JJAF CCN(CC1[C@@H]2COC[C@@H]12)c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12 116667725 RIOQPDBKEDIREW-ROUUACIJSA-N 469.607 4.685 0 1 JJAF COc1ccc(F)cc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(C(=O)O)nc1 143164288 SDECKQPUJVAGMH-UHFFFAOYSA-N 450.344 4.991 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@H]1c1cccc(F)c1)CC2 144960682 RBAHKFDFEXTCAY-GMAHTHKFSA-N 477.507 4.956 0 1 JJAF O=C(NCCc1nc2cccc(C(=O)O)c2n1Cc1cccc(C(F)(F)F)c1)c1cccs1 169349758 VBPGLZIIDXGCOW-UHFFFAOYSA-N 473.476 4.836 0 1 JJAF O=C1Nc2ncccc2[C@@]12Cc1cc3ccc(CN4CCc5c([nH]c6ccccc56)C4)nc3cc1C2 169703625 JALAUDYZJYMINL-PMERELPUSA-N 471.564 4.658 0 1 JJAF O=C(c1cccs1)N1C[C@@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccc(Cl)cc1 195481046 KXYYTQSPIIGMJY-FDFHNCONSA-N 482.968 4.989 0 1 JJAF COc1nc2c(cc1S(=O)(=O)c1ccccc1)CCc1c-2cnn1-c1ccc(Cl)cc1 200025544 OYWCJWBBXUPWBK-UHFFFAOYSA-N 451.935 4.528 0 1 JJAF COc1cc([C@@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@H]2O)ccc1O 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487.442 4.995 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccn2)(c2c(N)sc3c2CCC3)N1 587859903 YVKSKUWQVDPKLB-AMXDTQDGSA-N 458.400 4.942 0 1 JJAF CC(C)CNC(=O)c1cccc2nc(-c3ccc(COC(=O)Cc4cccc(O)c4)cc3)oc12 653818675 YFKVGQKVXHYJOQ-UHFFFAOYSA-N 458.514 4.872 0 1 JJAF CC(=O)Oc1ccccc1[C@@]1(c2cccc(C)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962717924 XWKPFIRMOUFULX-RCZVLFRGSA-N 487.449 4.969 0 1 JJAF CN(C)c1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cc1 1772573427 HUXDTWXLKJTMHH-UHFFFAOYSA-N 462.638 4.666 0 1 JJAF CCN[S@]1(O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)NC(=N)C1(C)C 1772639842 LTQMYOXYKXFDQI-NRFANRHFSA-N 467.998 4.503 0 1 JJAF CN1CCC(Nc2cc(Cl)nn3c(-c4ccc5[nH]c(=Nc6ccccc6)[nH]c5c4)cnc23)CC1 1857553946 JRIQEMVMALSXHW-UHFFFAOYSA-N 472.984 4.598 0 1 JJAF COc1ccc2oc(C(=O)N3CC(=O)N(Cc4cccc(O)c4)[C@@H](CCc4ccccc4)C3)cc2c1 1857590862 UNQJAPIATRTXDI-QHCPKHFHSA-N 484.552 4.633 0 1 JJAF CC1=C([C@@H](C)C(=O)N(C)CCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857636963 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473.548 4.966 0 1 JJAF CCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1 1857565398 SATQQFCLGKRHBX-SFHVURJKSA-N 459.472 4.927 0 1 JJAF Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(O)c(OCCCN4CCCC4)cc3n2)o1 1857640301 ZDTIJWKWNYJIAB-UHFFFAOYSA-N 464.610 4.880 0 1 JJAF CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2ccc(C(F)(F)F)cc2)n1 1911579426 AHYGAMRQPXOOGI-UHFFFAOYSA-N 459.468 4.776 0 1 JJAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356580827 BIJGCZZUJZMGCP-JNVPCCMXSA-N 490.688 4.832 0 1 JJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CC(C(=O)O)=C(C)[C@@]2(C)CC[C@H]1C 2356818021 DPTWTOSQTBYUNI-CBDRRQSBSA-N 453.631 4.863 0 1 JJAF CN1[C@H](C(=O)NCc2cccc(Br)c2)C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]21 254035986 SNPPPCNPSLUIFW-NXXSPTCGSA-N 494.220 4.797 0 3 JJAF Cc1cnc(SCCN(C)C)nc1-c1ccc(-c2nc(SCCN(C)C)ncc2C)s1 1614123 IVXSFLLHQDZPEH-UHFFFAOYSA-N 474.725 4.586 0 1 JJAF O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 13440637 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C[C@H](CC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O)c1ccccc1 206925210 ZUYNPZGTNNRWQG-IQMFZBJNSA-N 470.978 4.928 0 1 JJAF COc1cc(C(F)F)c(F)cc1-c1ncnc2cc(S(=O)(=O)Nc3cscn3)ccc12 215522515 JCDYSABFIIBLPS-UHFFFAOYSA-N 466.466 4.639 0 1 JJAF O=C(CC1(O)CCCCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261089938 DJNLKADPUUFBDG-AFARHQOCSA-N 470.654 4.745 0 1 JJAF COc1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc(Cl)c1OCC(C)C 587046454 VECCODUPDNWENZ-UHFFFAOYSA-N 453.930 4.986 0 1 JJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc([C@@H](N)N=O)cc5[nH]4)c3n2)cnn1C 587129353 IIKDWKDAEUYGFE-QHCPKHFHSA-N 491.506 4.604 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(F)c(F)c5)[nH]c4c3)cc2)CC1 587145219 ISNHTHNPXWDZSU-UHFFFAOYSA-N 461.516 4.508 0 1 JJAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(Cl)c4[nH]2)cn3C2CC2)C1 587172946 OGQPKXJQMBJWCC-AWEZNQCLSA-N 465.960 4.990 0 1 JJAF Cc1nc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)nc2cc1Br 587238311 BXXWCDIDRFJUSE-RWCMSOCESA-N 465.392 4.584 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331376 PKPGNOCNYOFWJB-RCZVLFRGSA-N 468.864 4.571 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1cc(C(=O)O)n(C)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587417235 AWOBGDMWPQSUNC-HJPURHCSSA-N 458.297 4.730 0 1 JJAF COc1cc2c3c(c1)O[C@]1(C[C@@H](c4ccccc4)Oc4c(OC)c(O)cc(OC)c41)[C@@H](C2)C3=O 587451963 CDCZCAYFIWFBIA-SJQPRBQBSA-N 460.482 4.585 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Br)cc1)c1ncc[nH]1 587544899 LFCOUOOQUWDPFZ-AUSIDOKSSA-N 463.287 4.783 0 1 JJAF O=C(O)c1ccc([C@]2(c3cccc(O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587606695 FIRZONKZHPWNLG-YIXXDRMTSA-N 454.434 4.701 0 1 JJAF COc1cc(Br)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587679698 RVYGVTMNOKSCKG-DYBLOJMWSA-N 459.153 4.992 0 1 JJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587701570 NYYKHJKUSDEYME-LAJNKCICSA-N 468.750 4.542 0 1 JJAF COc1ccc(C=O)c(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)c1OC 587793107 JPYFSOOCKNPGQV-UHFFFAOYSA-N 471.922 4.514 0 1 JJAF CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@H]([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)C[C@]12O 587821334 HTRIROSLHZLPRO-FLKBXOCVSA-N 468.451 4.912 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)N1 587829120 VZIGKIFSLLUSAP-YEBMWUKDSA-N 484.321 4.811 0 1 JJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cc1 587839587 HSVVBXAOMADQAY-IVZQSRNASA-N 477.399 4.733 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSCC(=O)O)(c2ccc(Cl)cc2)N1 587843423 HZTTZEPTKRMVIR-NSPYISDASA-N 458.780 4.837 0 1 JJAF COC(=O)c1c(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)sc2c1CCC2 587856534 IFZJITLLMIRLGX-SAHAZLINSA-N 495.414 4.703 0 1 JJAF Cc1ccc(C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c2C)cc1 653790466 IEZGVTCBROBCJS-AJQTZOPKSA-N 491.659 4.977 0 1 JJAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(C(F)(F)F)c3s2)CC1 653807606 YQDGJZXDJUMMSM-QGZVFWFLSA-N 493.584 4.685 0 1 JJAF COc1ccc([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(N)c1OC 961746110 CKRMLPYGLRUAAT-AREMUKBSSA-N 453.583 4.701 0 1 JJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(C3OCCO3)cc2)(C2CCC2)N1 962706202 WTYMYARXCZYBNU-NZQKXSOJSA-N 465.443 4.533 0 1 JJAF Cc1cc(Br)ccc1[C@@]1(CCCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962765265 MSSWEAZLBPSBCV-WIYYLYMNSA-N 484.312 4.902 0 1 JJAF CCc1ccc(N2CCC3(CC2)N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)cc1 962931775 YBNYUYGEFJVFHC-SANMLTNESA-N 458.558 4.842 0 1 JJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CN(C[C@H]3CCCO3)C(=O)[C@H]2Cc2ccc(F)cc2)N1 962940945 BCOXKNFQQNEZCN-USMGDQGLSA-N 473.592 4.820 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cn3cccc(OCc4ccccc4)c3n2)N1 962949889 CVQYOSATJXRHGR-VGOFRKELSA-N 469.875 4.533 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(CCCc3c(Br)cccc31)NCC21CCOCC1 963182006 CDEYQDYVWRBGDT-DEOSSOPVSA-N 458.396 4.698 0 1 JJAF COc1cccc([C@@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963529892 ZOPAGEHDXAMGCP-RDPSFJRHSA-N 457.448 4.619 0 1 JJAF CCOC(=O)[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C[C@H](N)C(C)C 1772656205 IZGVMSAOTUPPMM-HEXNFIEUSA-N 486.603 4.839 0 1 JJAF CC(C)=CC[C@H]1Cc2c(OCCCNC(=O)c3cccs3)cc(=O)n(CCCO)c2CC1(C)C 1857557842 RRQOWIMXAYFWJM-FQEVSTJZSA-N 486.678 4.588 0 1 JJAF CC(=O)c1c(OCCCCN2CCN(c3cc(C)cc(C)c3)CC2)ccc2c(C)cc(=O)oc12 1857762726 FRVZZGGMYIRRHA-UHFFFAOYSA-N 462.590 4.902 0 1 JJAF CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2ccc(OC(F)(F)F)cc2)n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456.546 4.883 0 1 JJAF CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2nccs2)cc1Br 34244012 RRNQUGCUBMNGCT-GXDHUFHOSA-N 455.399 4.521 0 1 JJAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)n1 36368903 BOEQEVVNUGHGBE-CBJLPSGESA-N 490.560 4.762 0 1 JJAF biogenic O=C1CC[C@@](c2cccc(Cl)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40430193 YUNPCQWVQPGUQN-QHCPKHFHSA-N 475.814 4.689 0 1 JJAF COc1cc(-n2cnc3nc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1 40568563 VVBMGZYZYBRLCY-UHFFFAOYSA-N 482.993 4.646 0 1 JJAF O=C(Nc1ccc2c(c1)CCC2)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 45189582 BXBBUJFGGXPEEK-UHFFFAOYSA-N 455.602 4.841 0 1 JJAF Cc1ccc(NC(=O)c2ccncc2Cl)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1 49049292 LOWUDHVVHHIQKL-UHFFFAOYSA-N 470.924 4.750 0 1 JJAF C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@@]21C 72121322 FIDDIKJIFFBZQA-LKHYOGBDSA-N 461.779 4.951 0 1 JJAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6cnsc56)cc34)cn2)CC1 72316189 HREDYOVSBYDONU-UHFFFAOYSA-N 458.547 4.734 0 1 JJAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1oc2ccc(OC)cc2c1C 73224305 DROWHHVGEAPFRC-UHFFFAOYSA-N 493.516 4.941 0 1 JJAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)C(C)C)co1 82070003 UQFHGKZFTZJDNR-HXUWFJFHSA-N 475.467 4.619 0 1 JJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br 82197522 XJLQCZJWUBNVOI-IJAPCMTASA-N 499.449 4.650 0 1 JJAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c3ccccc3nc-2c1O)C(=O)C(F)(F)F 100729444 WCZJFJWJKABMHI-NRFANRHFSA-N 469.463 4.786 0 1 JJAF O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 141050942 VGZZNLNEOVKTCB-MRXNPFEDSA-N 492.281 4.634 0 1 JJAF CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1 143743324 HHJVAIYCMUZCIV-UHFFFAOYSA-N 465.946 4.820 0 1 JJAF CC(C)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 147446961 DNEXZRIHNCGHIK-UHFFFAOYSA-N 479.023 4.506 0 1 JJAF NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2ccc(F)cc2)CC1 148653946 CCPODSOEHBIKBW-UHFFFAOYSA-N 486.591 4.519 0 1 JJAF CCCN(CC1CC1)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168428948 XFIXFCBHFKYKJL-DOIPELPJSA-N 457.412 4.865 0 1 JJAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3C(=O)N(C)C)cc2)s1 169696065 IHZDDHUPFPGNLX-BJKOFHAPSA-N 488.609 4.924 0 1 JJAF Cc1c(NS(=O)(=O)c2ccc(-c3cc(CN(C)C)ccc3F)cc2)c(CC(C)C)nn1C 199941116 WJEWMROJRZNDER-UHFFFAOYSA-N 458.603 4.596 0 1 JJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2Cl)c1 200752899 KKXHOHZIJWZIMH-UHFFFAOYSA-N 456.886 4.816 0 1 JJAF Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)S1 221390330 ZYNPCAGVFPNCGE-ROUUACIJSA-N 459.934 4.965 0 1 JJAF COc1cc([C@@H]2Oc3c(C)c4c(c(OC)c3C[C@H]2O)CC[C@H](c2ccc(O)cc2)O4)cc(OC)c1O 238786933 KZYBDFDELTUTDY-GNMOFYLKSA-N 494.540 4.535 0 1 JJAF O=C(O)COc1cccc2c1CC[C@H](Cn1nc(-c3ccccc3)c(-c3cccc(F)c3)cc1=O)C2 299857238 MPAUYRIIPDYWER-IBGZPJMESA-N 484.527 4.985 0 1 JJAF O=[S@@](CCCc1nc2cc(Br)cc(F)c2[nH]1)c1ccc(Br)cc1 586959640 KYOMWYJZUXVYHF-QHCPKHFHSA-N 460.166 4.967 0 1 JJAF CCCCOc1cc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2cc1Br 587024354 WXNHRUSIQNWXAJ-UHFFFAOYSA-N 482.404 5.294 0 1 JJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2C1 587031343 FFBSWMKQANUTAT-UHFFFAOYSA-N 459.881 4.998 0 1 JJAF Clc1ccc(-n2cc(-c3nc4cc(Br)c(Br)cc4[nH]3)nn2)cc1 587076841 WOMBTGYAQSJSIV-UHFFFAOYSA-N 453.525 4.989 0 1 JJAF O=C(COc1ccccc1-c1nc2ccc(I)cc2[nH]1)Nc1ccccc1F 587154115 IZHVYNJXTFLUOI-UHFFFAOYSA-N 487.272 4.991 0 1 JJAF COc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238450 JMCYUJRPJJWHRM-UHFFFAOYSA-N 494.511 4.677 0 1 JJAF Cc1cc(Br)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587324055 OUJJIDMAXFSPSO-CVDCTZTESA-N 468.278 4.809 0 1 JJAF CS(=O)(=O)C[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326861 DFKCCXGHQVUZKD-FYYLOGMGSA-N 494.462 4.849 0 1 JJAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340236 VKCUJZQSQAJLKF-GIGWZHCTSA-N 495.462 4.659 0 1 JJAF CCOC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348159 GJRCWFPUOZNILC-VPUSJEBWSA-N 480.488 4.756 0 1 JJAF COc1ccc(-c2nn3ccnc(Cl)c3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587380086 AEOQRCSNJLODJB-LJQANCHMSA-N 464.909 4.664 0 1 JJAF CNc1ccc(Br)c2c1[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)c1ccccc1C2=O 587417901 QLTPJCGFOCRNFW-CPJLOUKISA-N 476.326 4.735 0 1 JJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1OCc1ccccn1)[C@@H](C2)C3=O 587420595 YCFCFMRTNIKVLU-FDDCHVKYSA-N 452.304 4.920 0 1 JJAF COc1cc2c(cc1OC)C(=O)N(C[C@@]1(C)CC(=O)c3ccc4c(c3O1)CCCC4)/C(=C/Cl)N2 587496144 BQXLVLMUBJSQIX-VZFFITARSA-N 482.964 4.912 0 1 JJAF CC(C)(C)OC(=O)N[C@H](CC(F)(F)F)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550670 VXHJFSFAPDPASW-ACWOFJMJSA-N 453.413 4.568 0 1 JJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N(CC)CC 587573284 SOUMDGIZOLFNDT-NAKRPHOHSA-N 491.540 4.741 0 1 JJAF COC(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1 587588392 QIEKPVKOXAFDJN-OZXSUGGESA-N 453.450 4.944 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587668027 YRXXEWSCFDFSEK-QGZVFWFLSA-N 475.520 4.862 0 1 JJAF COC(=O)[C@]1(/C=C/c2cccc(Br)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587675799 BBTYWUOKDIKCCE-LIVVEMJYSA-N 483.175 4.967 0 1 JJAF COc1ccccc1[C@]1(CC(=O)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587705084 LKYGCQRNWAVRBS-WYRIXSBYSA-N 460.265 4.896 0 1 JJAF COc1ccc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587724126 ZNOOQOSJKFYCPB-FIKIJFGZSA-N 472.301 4.873 0 1 JJAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587761520 PNHDTNWAUPAZGU-XZVZJOHJSA-N 499.421 4.526 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCCCC1 587768140 TTZPBMQXFAINAW-MYYSRTQBSA-N 491.401 4.612 0 1 JJAF CCCCN1CC2CN(CCCC)CC(C1)C21N[C@H](C)Cc2cc(Br)c(F)cc21 587774468 OAEJVTXTMGYVDD-MQKVROSBSA-N 466.483 4.782 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)N1 587845485 AWBSVUQMVYCYCX-MCMMXHMISA-N 475.383 4.677 0 1 JJAF COc1n[nH]c2ccc(-c3ccnc([C@@H](Cc4ccccc4)NC(=O)[C@H]4CC[C@H](CN)CC4)c3)cc12 653727934 QFUXZIXCLGQJSR-LGVUCKNBSA-N 483.616 4.799 0 1 JJAF CN(C)C1(C(=O)Nc2cccc(-c3ccco3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653842853 NSIGCPZYQUUXPW-UHFFFAOYSA-N 484.604 4.636 0 1 JJAF O=C(Cc1ccc(OC(F)(F)F)cc1)NCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 653905778 XFHIZRKPMLTQCJ-SODSZRCFSA-N 491.598 4.529 0 1 JJAF Cc1ccccc1[C@]1(c2ccc(CN3CCOCC3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730354 NJYZNARIFBRJDB-XCZPVHLTSA-N 494.557 4.765 0 1 JJAF Cc1ccc([C@]2(C[C@@H](C(=O)O)c3cn(C)c4ccccc34)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962925404 MIAOLXXEYJEFFQ-NJHZRGNWSA-N 495.623 4.836 0 1 JJAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(F)c(F)c3)(c3ccccc3CN3CCC3)c3cccc1c32 963027171 LCXPASRFSRGESJ-GDJIYFAZSA-N 459.540 4.516 0 1 JJAF C[C@]1(c2ccc(N)nc2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963189704 FGUBBOLNUAOIGN-OUTSHDOLSA-N 495.535 4.781 0 1 JJAF Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ccc(CS(C)(=O)=O)cc1-2 1772572351 VQUNBKUXJFPQGY-UHFFFAOYSA-N 473.978 4.758 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(O)c4c(F)cccc4C(=O)N3c3c(C)cccc3Cl)cc2[nH]1 1772629107 LGKWTIOEWSFXKI-DEOSSOPVSA-N 480.883 4.696 0 1 JJAF COc1nc2ccc([C@@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C1CCCC1 1857545735 FXALQDYOXKYAHX-AREMUKBSSA-N 477.996 4.979 0 1 JJAF O=C(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)NC1CCN(Cc2ccccc2)CC1 1857652128 MOCXCJKTFGQVGU-UHFFFAOYSA-N 468.553 4.620 0 1 JJAF CC(C)=CCCC(C(=O)O)=C1[C@H]2C[C@H](O)[C@@H]3[C@H](CC[C@@H]4[C@H](C)[C@H](O)CC[C@@]43C)[C@]2(C)C[C@H]1O 2356378312 FOZPAEYUVIMFOE-VJLSNMSUSA-N 460.655 4.705 0 1 JJAF CN1C[C@H](COC(=O)N2CCCCCC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21 2356528891 MMPCMJGFURZYOY-MDYRTPRTSA-N 460.416 4.903 0 1 JJAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCCC2)O3)O1 2356631292 XRVGENGQAHGBFB-UFHPHHKVSA-N 482.573 4.676 0 1 JJAF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C 95803325 SXYZQZLHAIHKKY-UUPJVABMSA-N 495.031 4.595 0 3 JJAF in-vitro COc1cc(-c2nc(N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc(OC)c1OC 752825 AZULRIWXCRBOSL-UHFFFAOYSA-N 456.546 4.649 0 1 JJAF FC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)n1)CCCC2 1536027 ZBHUSXIMNLMFGT-UHFFFAOYSA-N 451.456 4.833 0 1 JJAF CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)ccnc12 43015160 JIVQWFZRSLHDMU-UHFFFAOYSA-N 454.408 4.844 0 1 JJAF CC(C)(O)C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1 45339275 XLEYZHTVSAIJHV-RUZDIDTESA-N 461.558 4.915 0 1 JJAF CCOc1ccc(COc2c(OC)cc(/C=C/C(=O)OCC(=O)Nc3ccccc3)cc2OC)cc1 58590549 GJMDPXHUOJIHSL-NTCAYCPXSA-N 491.540 4.877 0 1 JJAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC[C@@H]1CCN(c2cccc(C(=O)O)c2)C1 73223344 XFLILJZIWPNEBO-HNNXBMFYSA-N 455.967 4.726 0 1 JJAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82206597 SRVZEEQYTQSEQO-QHCPKHFHSA-N 468.617 4.954 0 1 JJAF Cc1ccc(C2=C(c3ccc(C)cc3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)C[C@@H]2[S@@]3=O)cc1 84670148 DMHZNKKPVKKTLM-NCXILKBTSA-N 480.607 4.600 0 1 JJAF COc1ccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4ccccc4)cc3n2)cc1 95570723 OGBUPNSNSJMCBA-UHFFFAOYSA-N 479.540 4.627 0 1 JJAF CC(C)(C)c1n[nH]c2c1[C@@H](c1ccccc1OCC(=O)O)N(c1ccc(-c3ccon3)cc1)C2=O 96176977 RPPBNXPYURTLBF-HSZRJFAPSA-N 472.501 4.575 0 1 JJAF CNC(=O)C(C)(C)c1n[nH]c2c1[C@H](c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O 96177178 FNLVQWMLAOTHFC-QHCPKHFHSA-N 486.597 4.920 0 1 JJAF CNC(=O)c1ccc(NC(=O)c2cc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1 96258146 AYNKSCFYYPSYSR-LLVKDONJSA-N 478.307 4.573 0 1 JJAF COc1ccccc1-c1ccc(C)c(NC(=O)COCC(=O)Nc2ccc(Cl)cc2C(=O)O)c1 115031026 UXPSLWQWKVLJJP-UHFFFAOYSA-N 482.920 4.616 0 1 JJAF NC(=O)c1cccc2c(NCc3cccc(N[C@@H](O)c4cc(C(F)(F)F)ccc4F)c3)ncnc12 166966377 PSYMLFSTUXAGFZ-QHCPKHFHSA-N 485.441 4.602 0 1 JJAF CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)C)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169292193 VDPQBRQFCNNNCG-LJFZDNNRSA-N 476.447 4.871 0 1 JJAF COc1ccc([C@@H]2NC(=O)N=C(CCc3ccc(O)cc3)[C@@H]2C(=O)CCc2ccc(O)cc2)cc1 169729773 YSAOLUQMEWWDBR-SXOMAYOGSA-N 472.541 4.763 0 1 JJAF CC(C)CCCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 195098118 ICMGZHSYWRQGOU-ISJBWFOZSA-N 454.636 4.923 0 1 JJAF O=C(NS(=O)(=O)C1CC1)c1cc([C@H]2CC2(F)F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216251044 FNYNRUPHGXVXGT-HXNAPQRPSA-N 483.552 4.766 0 1 JJAF Cc1nn2c(COCc3cn(Cc4ccccc4)nn3)c(-c3ccc(Cl)cc3)nc2s1 473247938 JUYCEJFMJDGCSY-UHFFFAOYSA-N 450.955 4.776 0 1 JJAF COC(=O)c1ccc(Oc2ccc3nc(CN(C)S(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)cc1 586928716 INZFXWDXZCYDHK-UHFFFAOYSA-N 485.949 4.616 0 1 JJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587106826 NFIOLUPPIQCPEW-OXQOHEQNSA-N 483.568 4.554 0 1 JJAF COC(=O)c1cc2nc(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)[nH]c2c(F)c1Nc1ccccc1 587236697 FLHXHSLBXIBKJP-UHFFFAOYSA-N 498.555 4.887 0 1 JJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(I)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239831 ORJZIKHFKBEKHH-QSZISKGPSA-N 497.377 4.723 0 1 JJAF COCCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337966 QCIDICUIRMHEAR-XRWSKCOISA-N 473.541 4.969 0 1 JJAF COc1ccc(C)cc1[C@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347439 DKLREKMEJMUBEX-AHWVRZQESA-N 450.462 4.968 0 1 JJAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349969 WKIRYYLKVKSKFB-SQHAQQRYSA-N 475.472 4.839 0 1 JJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(O)cc2)(c2ccc(O)cc2O)[C@@H]1c1ccc(F)cc1 587357971 VHCDNUNIITWLFD-VPUSJEBWSA-N 458.441 4.951 0 1 JJAF COc1cc2c3c(c1)O[C@]1(CC[C@@]4(C)[C@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@@H]54)C1=O)[C@@H](C2)C3=O 587447278 OZYFBDDUVSTSNK-XBWGJGOJSA-N 462.586 4.972 0 1 JJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547616 QMUFALSDOFCLPT-RDPSFJRHSA-N 494.297 4.666 0 1 JJAF CN1CCN(c2cccc(Cl)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587547891 VGOBIWUXAGTPPP-DHLKQENFSA-N 450.922 4.500 0 1 JJAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F 587559641 YJCGWJOQTOPQRX-CVDCTZTESA-N 475.469 4.525 0 1 JJAF Cc1cc2nc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cn2cc1Br 587654577 VAGQAQFHMUBEFV-UHFFFAOYSA-N 495.283 4.749 0 1 JJAF CCOc1ccc(-c2nn(C(=O)c3cc4cc(N)ccc4o3)c(=O)c3ccccc23)cc1OCC 587668831 GDODZDKMVNVULE-UHFFFAOYSA-N 469.497 4.878 0 1 JJAF COc1cccc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587705424 MNLPRWMZPXUTHL-JEOXALJRSA-N 460.265 4.896 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(I)ccnc2Cl)N1 587738112 KDPFFQLMCUSCFW-UOWDBTKRSA-N 481.534 4.865 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2Oc2ccc(S(N)(=O)=O)cc2)N1 587841103 PLGVDIBCEQOLLG-MCMMXHMISA-N 491.382 4.652 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cnc(N)s2)(c2ccccc2Cl)N1 587854894 SEZRLBQZOAWGCK-GIGQVBGESA-N 452.780 5.106 0 1 JJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 587866198 GGZWWXZJSDCCBB-KRWDZBQOSA-N 457.452 4.969 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2cc(C)cc(C)c2)n1 587868997 ZPULSENAUGDSDG-UHFFFAOYSA-N 471.439 4.511 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 587872396 XDCMZGFMSCXZOC-NRFANRHFSA-N 453.514 4.864 0 1 JJAF COc1ccc(-c2ccc(-c3nc4cc(I)cnc4[nH]3)c(O)c2)cc1OC 587927604 SKCNZBKTBMVOPF-UHFFFAOYSA-N 473.270 4.619 0 1 JJAF C=CC(=O)Nc1cccc(Oc2ncc(Cl)c(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1 621431628 RVMFKNIWEQZBTK-UHFFFAOYSA-N 464.957 4.542 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(Cl)cc2)(c2ccccc2CN2CCC2)N1 962911153 YPJBZNZZOPHTIF-JYFHCDHNSA-N 450.941 4.576 0 1 JJAF CCc1ccc([C@@]2(c3ncccc3C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963155406 YIDJBMZEJREWFI-RXFWQSSRSA-N 479.602 4.947 0 1 JJAF Cc1[nH]c(C(=O)O)c(C(C)C)c1[C@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177322 IKFGUYPAHOGTMI-ODXCJYRJSA-N 458.864 4.679 0 1 JJAF C=CC(=O)Nc1cccc([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)c1 1772577400 DWCINJSURHVICU-HSZRJFAPSA-N 479.540 4.971 0 1 JJAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(Br)cc2)C(=O)OC)cc1 1772625782 RZQRSRLXWNQIIN-KSFYIVLOSA-N 462.384 4.837 0 1 JJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCCN2CCCC2)cc1 1857584493 FMYWPHYXKMHHNZ-UHFFFAOYSA-N 484.637 4.693 0 1 JJAF COc1ccc(Cn2nc(C)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3cccc(F)c3C2)cc1 1857602003 GREHECQPFJBBAK-UHFFFAOYSA-N 488.519 4.698 0 1 JJAF COc1ccc(NC(=O)c2cc(OC)ccc2NC(=O)c2ccc(N3CCCCC3=O)cc2)cc1 1857612400 CUBRGIIRDSTILU-UHFFFAOYSA-N 473.529 4.725 0 1 JJAF FC1(F)CCC(N=c2nc(-c3cccc(C4CC4)n3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857652744 PNHZDKHPDZVPGP-UHFFFAOYSA-N 464.511 4.634 0 1 JJAF N[C@@H]1CN(c2ncc(Oc3c[nH]nc3C3=CCC(F)(F)CC3)cn2)C[C@@H]1c1cc(F)c(F)cc1F 1911578724 FLWBRMTVIUVPAP-DNVCBOLYSA-N 492.452 4.543 0 1 JJAF C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CCC2=C(CC[C@H]4C(C)(C)[C@H]5CC[C@@]24CO5)[C@]1(C)[C@@H]3O 2356352192 OTFBRRVNFBQHQA-YFFVKUSRSA-N 486.693 4.986 0 1 JJAF COCCC[C@@H]1Oc2ccc(OC3CCCCC3)cc2[C@H](O)[C@@H]1[C@@H]1COc2ccc(OC)cc2[C@H]1O 2356776190 RDSXGLAKDZVBKH-OANXNEKNSA-N 498.616 4.986 0 1 JJAF 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CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21CO 135622474 HHTCBMYCYFBNGN-OVOLJOFFSA-N 474.726 4.795 0 1 JJAF CCCN(CCC)C(=O)[C@H]1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCc1nncn1-3 138002763 QSFPBHMKQWQPIL-OAHLLOKOSA-N 468.026 4.697 0 1 JJAF investigational c1cc2cc(-c3ccc(-c4cn5cc(C6=NCCCN6)ccc5n4)cc3)[nH]c2cc1C1=NCCCN1 143819935 AKYJTQNILXVRDJ-UHFFFAOYSA-N 473.584 4.629 0 1 JJAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2Cl)CN(C)[C@@]12C(=O)Nc1ccccc12 169298730 OCCFQVNBMSSLPG-NFTQTCPJSA-N 488.971 4.659 0 1 JJAF CCOC(=O)c1c(NC(=O)[C@H]2C(C)=NC(=S)N[C@@H]2c2ccc(CC)cc2)sc(C)c1C 169689864 ZIDUPRZLJFOITH-RBUKOAKNSA-N 457.621 4.749 0 1 JJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O 299876715 GEANZGKXFJQZHS-CJUNJQPCSA-N 479.529 4.588 0 1 JJAF Cc1ccc2c3c(c4c(nc13)CC(=O)[C@H](n1cncn1)[C@@H]4c1ccccc1)-c1ccccc1C2=O 587096120 DNPNBWUPQSLPLG-LXFBAYGMSA-N 456.505 4.845 0 1 JJAF COC(=O)c1ccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2c1 587194652 WXWGPYGIRQUDTB-UHFFFAOYSA-N 455.514 4.773 0 1 JJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(Br)cc32)[C@H]1c1ccc(F)cc1 587325089 WLAWBYUEGZKQCM-UGKGYDQZSA-N 454.251 4.500 0 1 JJAF COC(=O)[C@H](C[C@]1(c2ccc(OC)cc2)CC(=O)c2cc(C)cc(N)c2O1)c1ccc(OC)cc1 587402200 APWSWRFEDSGUQQ-QDPGVEIFSA-N 475.541 4.802 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1 587605885 FKHSLGAFCQXNRC-QPPBQGQZSA-N 464.451 4.602 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(I)ccc2F)N1 587737905 ICCPEVNHJFDVST-ZKANADHPSA-N 464.091 4.956 0 1 JJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1I 587739320 VFSJAVZGRMGQAW-MLCYQJTMSA-N 490.154 4.999 0 1 JJAF COC(=O)Nc1nc2ccc([C@]3(C4CC4)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[nH]1 587801677 HTIVMWKUGWESIF-SAHAZLINSA-N 473.346 4.831 0 1 JJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c(I)cnc(Cl)c2[nH]1 587927100 OBXSOFOCVKGUPL-JTQLQIEISA-N 457.699 4.775 0 1 JJAF 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CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCc1ccccc1OC 4204830 CCXGFWMAQHEHOF-RSXGOPAZSA-N 460.530 4.511 0 1 JJAF Cc1c(Sc2ccccc2)n(COCCN(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13652191 VHBAMOUDDOSWMO-UHFFFAOYSA-N 459.571 4.809 0 1 JJAF CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cnn(C)c2)C2=C(O)C[C@@H](c3ccccc3)CC2=N1 18085948 HXUQXYWKGQUQGC-UQBPGWFLSA-N 453.546 4.964 0 1 JJAF O=C(O)c1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc1 26574014 HHJWCONZILQEJI-UHFFFAOYSA-N 490.899 4.968 0 1 JJAF COCCN(CCOC)c1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1 26644866 UTTIGEUYRCHRPN-UHFFFAOYSA-N 474.609 4.786 0 1 JJAF c1ccc2c(c1)CNCCNCCNCc1ccccc1OCC(Oc1ccc3ccccc3c1)CO2 28106261 SEQGHZKHGMVYNR-UHFFFAOYSA-N 497.639 4.528 0 1 JJAF Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(OC(F)F)nn1-c1ncccc1Cl 28956909 BYZPUFVTFPWTAI-UHFFFAOYSA-N 498.317 4.874 0 1 JJAF CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1 40876250 YDLWLYDTYNHXBM-RUZDIDTESA-N 475.706 4.784 0 1 JJAF CC1=C(CC(=O)N2CCSCC2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 43078125 MNTCKCWJJCCZBQ-BKUYFWCQSA-N 457.592 4.522 0 1 JJAF Cc1ccc([C@@H]2C(c3ccccc3)=NN(c3cccc(Cl)c3)C23C(=O)OC(C)(C)OC3=O)o1 64531871 OKQZXAKMQPBENW-HXUWFJFHSA-N 464.905 4.824 0 1 JJAF C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1c1ccccc1 64649460 FGRRRMBQNWFBNZ-CYBMUJFWSA-N 450.753 4.528 0 1 JJAF COc1cc2nc(N3CCC(C)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130037 YAMYDBGWTNYBBA-UHFFFAOYSA-N 466.582 4.555 0 1 JJAF CC(C)(C)Cc1nc2c(NCc3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82178736 UEVCRQIEKBBFON-UHFFFAOYSA-N 463.504 4.913 0 1 JJAF O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(O)cc2)cs1 82194888 NETYVVPCBMWKJY-SQHAQQRYSA-N 499.636 4.794 0 1 JJAF O=C(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1cnon1 84670451 DCBLGKIQORLRGE-INIZCTEOSA-N 470.316 4.873 0 1 JJAF COc1cc(-c2ccc(C3=NN=C4c5ccc(CNC6CCC(O)CC6)cc5C[C@@H]34)cc2)ccc1O 89469209 ARCXNXQFWOKZQL-RSMFLLDRSA-N 481.596 4.840 0 1 JJAF 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COc1ccc([C@@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 169359257 MBSGTVZSCSNPDE-GVAUOCQISA-N 464.566 4.704 0 1 JJAF COCc1ncccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695801 XUBWTKXRLKFZEM-DNQXCXABSA-N 462.571 4.845 0 1 JJAF CCNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706913 ZURIPGCQHWFPSQ-UHFFFAOYSA-N 456.598 4.812 0 1 JJAF Cc1cccc(C)c1N1C[C@]2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)COC[C@H]2C1=O 220648494 MNQRZQFIUTXYAG-UWJYYQICSA-N 486.412 4.959 0 1 JJAF C[C@@H]([C@H](O)C(=O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255275548 WFHRWOIAZZXVEL-KUDOFCKSSA-N 488.709 4.859 0 1 JJAF CCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 261094811 FDBSFRHJILHTNZ-JCNLHEQBSA-N 451.493 4.675 0 1 JJAF COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H]2CC[C@H](O)CC2)c1 261138726 MQODTQGAXIVAQR-MXVIHJGJSA-N 456.587 4.835 0 1 JJAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@@H]2CCC[C@H](c3ccccc3)C2)CC1 299836202 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CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@H](C)C=CCC(C)C)[C@@]3(CO)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O 2356789278 DCMPBSVLURUTNS-SVRZRGIRSA-N 476.698 4.874 0 1 JJAF Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccsc3)CC2)c1C 61943381 WCBVGHLPTGRKFF-UHFFFAOYSA-N 451.983 4.690 0 3 JJAF O=C(NCc1ccccc1)[C@@H]1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccccc1 103062554 PDJPNORZIUUGBE-NDEPHWFRSA-N 489.531 4.882 0 3 JJAF COc1cccc(CC(=O)N(Cc2ccccc2)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758440 CZPOUXIGIFGKQY-DEOSSOPVSA-N 458.558 4.668 0 1 JJAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3ccccc3Cl)C(=O)N1CCc1c2[nH]c2ccccc12 2109151 UBXRCMKWINYYNL-MUUNZHRXSA-N 498.970 4.991 0 1 JJAF biogenic CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)ccc1OC 4053868 TXOJRXWPPFJYKB-UPVQGACJSA-N 450.560 4.606 0 1 JJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4206064 ISYHFJDGPRECQI-IFMALSPDSA-N 464.368 4.826 0 1 JJAF CC(C)COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 6467611 UZDLZKANCYDPSR-UHFFFAOYSA-N 475.636 4.929 0 1 JJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCCCC2)C(=O)O)cc1 13445356 WCRJXUAYNQYKOD-DEOSSOPVSA-N 458.558 4.771 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13739897 ZSXCQUHBSATCCZ-YZMBXOLFSA-N 483.608 4.695 0 1 JJAF CCC(=O)[C@@H]1[C@@H](c2ccc3c(I)c(OC)ccc3c2)C[C@H]2CC[C@@H]1N2C 36270728 SEXMPSRXTAKRNW-LAVAIGHBSA-N 463.359 4.998 0 1 JJAF CC[C@@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 38151879 IZLUVSQTZJGTNY-YVSPVTELSA-N 452.639 4.861 0 1 JJAF Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1 38403420 IIWBXJIMFARCEB-NRFANRHFSA-N 488.515 4.681 0 1 JJAF COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@H]2CCc2ccccc2)cc1 43061323 ZOHNJGGAOGJSFT-XMMPIXPASA-N 468.553 4.927 0 1 JJAF COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC[C@@H](C)O 43065753 GNHDSIPBZINXQG-CYBMUJFWSA-N 466.481 4.773 0 1 JJAF O=C(Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1 45335700 DFZZGJMXAGYQAS-UHFFFAOYSA-N 495.465 4.898 0 1 JJAF CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCC(=O)O)cc2)n1 63540266 AWKZEYXIJBNHRM-UHFFFAOYSA-N 471.513 4.608 0 1 JJAF CCc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 64540231 NDJLTYJJCSTDDO-HSZRJFAPSA-N 488.657 4.919 0 1 JJAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)co2)cc1 82069339 HTVFYQJOHANXQO-LJQANCHMSA-N 487.478 4.717 0 1 JJAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(Nc2ccccc2)n1 82085974 CEOLHCKYDFFREQ-QHCPKHFHSA-N 492.645 4.898 0 1 JJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1CCc3ccccc31)CC2 143885543 AXWOXYFCYJNEEO-QFIPXVFZSA-N 459.517 4.743 0 1 JJAF Cc1cccc(C)c1N1C[C@@]2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)COC[C@H]2C1=O 220648559 MNQRZQFIUTXYAG-LAUBAEHRSA-N 486.412 4.959 0 1 JJAF Cc1cc(OCc2ccc(F)cc2F)cc(=O)n1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 473127333 VUFGHZQSEMTCAF-UHFFFAOYSA-N 490.432 4.721 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccnc(Br)c4Cl)[nH]c3c2)cc1 587006284 CVUBNIZXSONQSN-UHFFFAOYSA-N 493.770 4.850 0 1 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CCOC(=O)CCC[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188463 WQOFYDUOYNXTOD-REWPJTCUSA-N 499.913 4.943 0 1 JJAF Cc1cccc2c1[C@@](C)([C@H]1Cc3ccccc3C(=O)O1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963913780 DFMXTHOJFQOXRQ-YOPMBXEFSA-N 465.546 4.628 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3c(C(=O)O)ccnc3Cl)nc(Cl)nc21 963930530 ZXRASMFSRKMFFD-SFHVURJKSA-N 499.358 4.665 0 1 JJAF CC(C)OC(=O)NC[C@H]1CCc2c(sc3ncnc(Nc4ccc5nc(O)sc5c4)c23)C1 1772624684 RDMZEUARRHSFGJ-LBPRGKRZSA-N 469.592 4.990 0 1 JJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(N2CC(F)(F)C2)CC1 1772639801 DNJUBUSKKRFBCH-UHFFFAOYSA-N 492.448 4.996 0 1 JJAF CS(=O)(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1 1772648056 DCLFZLFMLWKGAK-QGZVFWFLSA-N 488.438 4.576 0 1 JJAF COC(=O)CC(=O)OCC1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@]12COC(C)=O 2356599272 SHDHNUXBXFISIW-GTANMZPNSA-N 460.567 4.641 0 1 JJAF Oc1cc(O)cc(C[C@@H](c2ccc(O)cc2O)c2c(O)cc(C=Cc3ccc(O)cc3O)cc2O)c1 2356669179 PKNYNWYISFVUKM-QHCPKHFHSA-N 488.492 4.876 0 1 JJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@H](C(=O)OC)C(C)C 2356733239 HEJJAQBFBRFGST-KXEAFHOWSA-N 451.648 4.734 0 1 JJAF CC1=NN(c2ccc(F)cc2)C(=O)[C@H]1[C@H](c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O 17749244 GURJAQKXAUKTQZ-NOZRDPDXSA-N 488.494 4.629 0 3 JJAF Cn1c(=O)c2cc(NC(=O)CCc3ccc(O)cc3)ccc2n1Cc1cccc(C(F)(F)F)c1 61902176 JZUGNDBGHWNZGW-UHFFFAOYSA-N 469.463 4.684 0 3 JJAF CCCCn1nnnc1[C@@H](c1cccc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72128600 DVYODBNJMHKPPS-AREMUKBSSA-N 481.604 4.696 0 3 JJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4153670 AZUQZYKNKMOOHV-BDYUSTAISA-N 474.557 4.771 0 1 JJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4207412 CJODOYLRKBBBLH-ZCYQVOJMSA-N 467.997 4.684 0 1 JJAF Cc1c(C)c2c(c(C)c1O)[C@H](CN(C)CCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)C(C)(C)O2 25964871 UQTBFJKRXXWVLC-GAASDFDMSA-N 496.629 4.907 0 1 JJAF O=C(O)c1ccc(NC(=S)Nc2ccc(NC(=S)Nc3ccc(C(=O)O)cc3)cc2)cc1 27722865 WOWXXENYGIWZDW-UHFFFAOYSA-N 466.544 4.701 0 1 JJAF Cc1ccc(Cl)c(O[C@H](CC(C)C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28130986 VYTBQMRFXSJOGU-UKILVPOCSA-N 472.029 4.783 0 1 JJAF CCN(CC)Cc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 28959703 FCVPZGZBOHLZSH-RRPNLBNLSA-N 497.127 4.954 0 1 JJAF C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)CC(C)(C)C 40892278 WKAVKBQZJLOIFP-OTHJUGFGSA-N 471.363 4.655 0 1 JJAF CCCCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60329086 HMHCWMUSFSAZNX-KRWDZBQOSA-N 493.645 4.879 0 1 JJAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1C 72118719 VQPPNNIZLUAHRJ-QHCPKHFHSA-N 474.630 4.757 0 1 JJAF O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12 72126098 JQRNGVKMZOUSEZ-UHFFFAOYSA-N 473.540 4.565 0 1 JJAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82069266 FCNMUNKQDWUABY-MRXNPFEDSA-N 486.368 4.893 0 1 JJAF Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)C(C)C)co2)cc1 82069977 GDBKSWYVLBDMQT-FQEVSTJZSA-N 475.467 4.619 0 1 JJAF COc1cc2nc(NCCc3ccc(F)cc3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125569 VIVXYAFPRZMKAC-UHFFFAOYSA-N 476.508 4.782 0 1 JJAF COC(=O)c1ccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@@H]2CCCO2)cc1 82184918 JDEYSPXDFDIVDW-FQEVSTJZSA-N 477.952 4.724 0 1 JJAF Cc1ccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2CCCN2CCCC2=O)o1 82185078 SACARMQBDUBNQW-UHFFFAOYSA-N 464.957 4.673 0 1 JJAF CCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 82197211 GYMGVAIIBUXXMT-DQEYMECFSA-N 489.616 4.799 0 1 JJAF O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 96929397 CLVMMCXYGIYZKH-UHFFFAOYSA-N 456.782 4.706 0 1 JJAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)cc1 104492915 JEEJEQRDWIFDJO-LOVXAETBSA-N 497.639 4.908 0 1 JJAF Cc1cc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 116589152 WOIUNXWLAHJGPB-UGSOOPFHSA-N 450.482 4.567 0 1 JJAF O=C1CCCC2=C1[C@H](c1ccccc1I)N=C(Nc1nc3ccccc3o1)N2 139365315 JDVGCCJEFPTTRT-IBGZPJMESA-N 484.297 4.552 0 1 JJAF COc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1 169359258 MBSGTVZSCSNPDE-SDHSZQHLSA-N 464.566 4.704 0 1 JJAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695140 OXFMKOXMQHVKPB-ZEQRLZLVSA-N 475.541 4.860 0 1 JJAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 195001792 ZSXCQUHBSATCCZ-LVVXZAHSSA-N 483.608 4.695 0 1 JJAF Cc1nc2c(s1)[C@@H](c1cc(Cl)ccc1OCC(=O)O)N(C(=O)OCc1ccccc1)CC2 206884168 SCFZYCGPCUTVMS-OAQYLSRUSA-N 472.950 4.853 0 1 JJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F 261122576 JTCQWBUUHDIJSE-SHTZXODSSA-N 452.348 4.743 0 1 JJAF Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21 299856502 JDMIOGKLXFMKPG-UHFFFAOYSA-N 468.918 4.615 0 1 JJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(C(C)(C)C)ccc4[nH]3)cc2)cc1 586945176 ZVRRIJOSOADGKU-UHFFFAOYSA-N 462.575 4.604 0 1 JJAF COC(=O)c1ccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2n1 587110609 CMOHKHAEORXGEH-UHFFFAOYSA-N 496.367 4.659 0 1 JJAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(F)cnc(Cl)c4[nH]2)cn3C2CC2)C1 587173675 ZXVAZANZAUEDHN-LBPRGKRZSA-N 484.938 4.524 0 1 JJAF O=C(O)c1cc(C(=O)O)c([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C(=O)O 587528585 CHFVKZYXMZAHNF-NDEPHWFRSA-N 486.476 4.569 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541793 VKMJQOFSCTVLDT-GBXCKJPGSA-N 499.313 4.584 0 1 JJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3nccn3C)c(=O)c3ccccc23)c(O)c1 587663810 RWUHIFCUGCKLBP-UHFFFAOYSA-N 473.577 4.598 0 1 JJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OC(C)=O 587679795 SHNKVQHMYWCLBZ-LZVRBXCZSA-N 487.163 4.908 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587703560 QTGXNHUKIFGYNN-QKVFXAPYSA-N 468.750 4.542 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 587842643 VGVYLMUIQOHVHL-QRQCRPRQSA-N 481.431 4.561 0 1 JJAF CC(C)c1cc(OC(C)(C)C)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1O 587938068 YLKDVJQRNOEDKF-UHFFFAOYSA-N 450.421 4.998 0 1 JJAF COc1cc(-c2nc(C)c(COc3ccc4c(c3)OC[C@H]4CC(=O)O)s2)cc(OC)c1OC 653717507 BISMXNPTMQIXOD-OAHLLOKOSA-N 471.531 4.674 0 1 JJAF O=C(O)COC1CCN(CCN(C(=O)c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 653850109 RZEQZBWYXGVJGD-UHFFFAOYSA-N 484.902 4.571 0 1 JJAF COc1cc2c(cc1OC)[C@@H](c1cnn(CC(F)F)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962674745 FSWNLASDUGCHQM-JOCHJYFZSA-N 495.448 4.972 0 1 JJAF COc1ccc(C=O)cc1COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962969419 FFIXJSKHIRMOFB-HYBUGGRVSA-N 487.886 4.707 0 1 JJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ncco2)(c2ccc(Cl)cc2Cl)N1 962988181 FTJNJNAYJBWYEV-KUHUBIRLSA-N 459.663 4.804 0 1 JJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(C2OCCO2)cc1)c1cc(F)c(F)c(F)c1 963603184 BHKIOHRFPPGKHE-QZXCRCNTSA-N 485.502 4.993 0 1 JJAF CCOC(=O)CCC[C@@]1(c2cc(F)c(F)c(F)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963638690 UMCKPTVSSMUSPG-SHACYNPGSA-N 451.485 4.632 0 1 JJAF CNC(=O)C[C@@H]1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(C(F)(F)F)cc1 1772614972 JOPXFNQCVYWCEU-FQEVSTJZSA-N 480.442 4.672 0 1 JJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)CO[C@H]3CCOC3)c12 1772628286 YFBVQRDCPNEESH-APWZRJJASA-N 488.585 4.753 0 1 JJAF Cc1cccc2c(=O)n(C)c(SCc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)nc12 1857543824 VAICXUHOHHOZAK-CCEZHUSRSA-N 456.571 4.768 0 1 JJAF CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cnc2C1=O 1857596867 FPTRZWCNYNFTIS-UHFFFAOYSA-N 498.536 4.537 0 1 JJAF CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCCO)C2 2356297295 RKCCJRRGAWXBDI-OUZINBFGSA-N 455.687 4.831 0 1 JJAF Cc1ccccc1CN1CCN2C=C(C(=O)Nc3ccc(OCc4ccccc4)cc3)OC2=NC1=O 205213965 MDYNPHMUPFHCHU-UHFFFAOYSA-N 482.540 4.678 0 3 JJAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 760194 XUOYWQDDLGWIIQ-DEOSSOPVSA-N 472.589 4.643 0 1 JJAF CC[C@@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 898370 RVJBPTBCDSPZDC-JTUHZDRVSA-N 480.605 4.504 0 1 JJAF biogenic Cc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2-3)CC1 13612748 BUYSBUFNQBIBMU-UHFFFAOYSA-N 481.552 4.766 0 1 JJAF CC(C)c1nn(-c2ccc3ccccc3n2)c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O 26187375 IKERBZCMHBAVGU-JSJGNVMISA-N 489.547 4.950 0 1 JJAF CCCCOC(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 29336231 AVQSMWMURPBZDM-RUZDIDTESA-N 452.551 4.651 0 1 JJAF CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1ccccc1OC 29555448 XQVMVHSBHVLNBX-UHFFFAOYSA-N 459.498 4.831 0 1 JJAF COC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cc2ccccc2s1 34209567 AZBPBCFXVUVEQJ-VSAHLYPYSA-N 470.631 4.853 0 1 JJAF CS(=O)(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1 43119346 NJFKMVKAUCLNDA-OAQYLSRUSA-N 452.511 4.653 0 1 JJAF Cc1ccc(F)cc1S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)Nc2cccc(F)c2)cc1 45187879 AWBPPQDRIQVXKM-INIZCTEOSA-N 459.518 4.999 0 1 JJAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc(F)c5ccccc45)CC3)c2c1 45201625 SSZBDDXEEFTDJX-CMTPBHGOSA-N 499.586 4.863 0 1 JJAF O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cc2cc(Br)ccc2oc1=O 49112299 TXOLPMXXJQGYIG-UHFFFAOYSA-N 484.327 4.587 0 1 JJAF CCC(CC)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 58604294 MTQZXEPQQIJYAY-UHFFFAOYSA-N 481.681 4.729 0 1 JJAF CC[S@](=O)(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 71295802 ADPQMPRCGSMOOJ-QAZOMHHBSA-N 470.565 4.610 0 1 JJAF O=C(NC1CCC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O 72110888 GZOUIMXMENCWQZ-ZEQRLZLVSA-N 479.536 4.523 0 1 JJAF CC[C@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143970 GXTAQBOOJYIEEV-INIZCTEOSA-N 456.587 4.785 0 1 JJAF CN(C(=O)CCc1ccccc1)[C@@H]1CC[C@]23Cc4ccc(O)cc4[C@]2(CCN(CC2CC2)C3)C1 84617973 NPBSNTUICXFOJZ-RKJPZGCHSA-N 458.646 4.932 0 1 JJAF C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)c2ccncc2)cc1)c1ccccc1 95586047 BCUCGVZJNRKVCC-GOQOSDJISA-N 494.639 4.902 0 1 JJAF CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1cccc(Br)c1 95589040 IJFHAFLOLXJGGG-UHFFFAOYSA-N 486.362 4.956 0 1 JJAF CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100094320 BBNBFSYCPUPPCC-OYRHEFFESA-N 456.598 4.763 0 1 JJAF COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c4ccccc4nc-3c2O)cc1 100703924 UIASYMGQEAOPNG-UHFFFAOYSA-N 456.527 4.970 0 1 JJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 100705575 UZRKALMHUHZCJY-UHFFFAOYSA-N 495.608 4.672 0 1 JJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)O)[C@@H]4CC[C@]32C)O[C@@]12CC[C@@H](C)CO2 100774384 OTCSBULKTTUVHL-DKXZSOHXSA-N 460.611 4.649 0 1 JJAF endogenous,in-man C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3F)n2)C1 105179405 CLHBOEUSRCQCMF-QZTJIDSGSA-N 450.533 4.877 0 1 JJAF CCCCCCN1C[C@@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 195388610 MWBTYWYGADNQTF-CYXNTTPDSA-N 462.594 4.564 0 1 JJAF Nc1nccc(Oc2ccc(-n3cc(C(=O)Nc4ccc(F)cc4)ccc3=O)cc2F)c1Cl 206006524 UEHPYSJYZOUASJ-UHFFFAOYSA-N 468.847 4.791 0 1 JJAF COc1cc(-c2cnc(C)n2C)cnc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 207767459 QKMIUTINIGDJBD-UHFFFAOYSA-N 483.576 4.725 0 1 JJAF COc1cccc([C@@H]2NC(=O)CC=C[C@@H](C)[C@H](c3cccc(OC)c3)NC(=O)CC=C[C@@H]2C)c1 254010452 DMHWWIFBXKPQHS-XNGOEPGBSA-N 462.590 4.897 0 1 JJAF CCC(=O)[C@@H]1C[C@H](C)[C@]2(CC(=O)[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H](O)[C@@]5(C)CO)C4=CC[C@]23C)O1 257382701 AZFKWPDLOCRQKE-ZNHRWOFISA-N 470.650 4.551 0 1 JJAF endogenous,in-man CCCOc1cc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c2cc1Br 586955213 MTZZUHMQVMRPRJ-UHFFFAOYSA-N 492.439 4.991 0 1 JJAF COc1cc(-c2nc3cccc(C(=O)O)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996072 QYOHQSHREAVSBZ-UHFFFAOYSA-N 496.317 4.717 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4ncc(Br)cc4[nH]3)cc2cc1Br 586999182 UTCKCOQIURYILR-UHFFFAOYSA-N 465.101 4.655 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(S(=O)(=O)CC)cc3[nH]2)c1C 587166166 UNVLMGJOQGPRFE-UHFFFAOYSA-N 483.565 4.692 0 1 JJAF CC(C)Oc1cc2nc(-c3cncc(I)c3)[nH]c2cc1Br 587184214 FIVSWJXTGUUACE-UHFFFAOYSA-N 458.097 4.779 0 1 JJAF COc1cc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 587351608 MZWUQXOCPGPKOQ-JYFHCDHNSA-N 452.478 4.917 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(S(C)(=O)=O)c1)(c1cc(F)ccc1F)CC2=O 587467393 RBAPIZMCFOQUET-VWLOTQADSA-N 472.509 4.935 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@@H]1CCCCN1C(=O)OCc1ccccc1 587583347 SBGCPRUUFGUOFJ-CHZKFRDHSA-N 459.498 4.914 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccnc1N1CCN(Cc2ccccc2)CC1 587591676 GHXKQHFBBSLECP-GGXMVOPNSA-N 493.563 4.812 0 1 JJAF CCOC(=O)C[C@@]1(c2cc(CC)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594936 QBHCYERVGCFTGL-SQHAQQRYSA-N 462.498 4.774 0 1 JJAF CC(C)(Oc1ccc2c(c1)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)O 587596742 RQRJYEKRVIJCDH-CUNXSJBXSA-N 460.482 4.828 0 1 JJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1sc(Br)c2c1OCCO2 587613048 NCRJYIHBHNSWEQ-CZUORRHYSA-N 461.289 4.690 0 1 JJAF O=C(Cn1nc(C(F)(F)F)cc1C1CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655714 PDGOPFOJFGVOOQ-UHFFFAOYSA-N 474.389 4.775 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3[nH]nc(I)c3c2)N1 587733640 PCOSKFLCSDHXOA-ZKANADHPSA-N 486.126 4.693 0 1 JJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(Br)cc1F 587868015 HPNUOACQQYVTAK-UHFFFAOYSA-N 474.208 4.593 0 1 JJAF CCOC(=O)c1cc(OCC)n(-c2nc(-c3ccc(F)cc3NC(C)=O)cs2)c1OCC 587946270 VKCJLERTPXVKNO-UHFFFAOYSA-N 461.515 4.672 0 1 JJAF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3c1ccc(C(=O)O)c3Cl)N(C)[C@@H](C)C2 962617966 CNEKAHWFTMWZFM-PWFNWSNSSA-N 477.944 4.768 0 1 JJAF COc1ccc2c(c1OC)[C@]1(CCCOc3ccc(I)cc31)N(C)[C@@H](C)C2 962629775 PYTATOQREJOGJG-RCDICMHDSA-N 479.358 4.601 0 1 JJAF O=C(O)[C@@H]1CCC[C@H](C[C@@]2(c3ccc(F)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962731472 SIOLKLLCKGUXGI-SAZVYFARSA-N 463.471 4.996 0 1 JJAF Cc1ccc([C@]2(c3ccc(OC(C)C)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cn1 962978554 RTYDRZFQJVGQQL-BWKNWUBXSA-N 472.919 5.000 0 1 JJAF COc1cccc([C@@]2(CSc3nnc4sc5ccccc5n34)NCCc3nc4ccccn4c32)c1 962981935 HXGGMZVPODOTFY-AREMUKBSSA-N 498.637 4.782 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4c(F)cccc4C(=O)N3c3c(C)cccc3Cl)cc2[nH]1 1772629109 LGKWTIOEWSFXKI-XMMPIXPASA-N 480.883 4.696 0 1 JJAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CC(=O)N(C)C)c(F)c2)no1 1857574820 KIRJNFOFJFJCJS-GCTCLWNGSA-N 459.562 4.712 0 1 JJAF Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1Cl 1857602481 USUKLCJSDRHRPF-VBKZILBWSA-N 465.331 4.548 0 1 JJAF O=C(O)CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 1857775194 JPKLUASGFUIUFG-UHFFFAOYSA-N 460.965 4.524 0 1 JJAF CCOC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C 1911573245 JXKNPPOKMARFAL-GOSISDBHSA-N 456.951 4.621 0 1 JJAF CCC=C1CC=CC=C[C@H](OC)[C@H](O)[C@H](O)[C@H](C)C=C[C@H](OC)[C@@H](C)C=CC=C(C)C=CC(=O)O1 2356341642 TYMQOFFSTPJBAU-ZFRDLOENSA-N 486.649 4.979 0 1 JJAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccc(Cl)cc21 206032425 JVJKFKNBYXRRTA-XMMPIXPASA-N 476.916 4.869 0 3 JJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 773306 XFEJEBHUNWCVLW-UKILVPOCSA-N 482.939 4.947 0 1 JJAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 789095 DDFDODNYXKPJQV-UKILVPOCSA-N 491.632 4.964 0 1 JJAF COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492295 AYBVCBHHRILKJH-DEOSSOPVSA-N 464.606 4.810 0 1 JJAF COC(=O)c1cc2c3c(c1)Oc1cc(C(=O)OC)cc4c1C3c1c(cc(C(=O)OC)cc1O4)O2 5922606 LEVKJIAVSWAYIO-UHFFFAOYSA-N 460.394 4.544 0 1 JJAF CC(=O)N(c1ccccc1)C1(c2nnnn2C2CCCCC2)CCN(Cc2ccccc2)CC1 5941750 JJAIFNATPYBRAI-UHFFFAOYSA-N 458.610 4.723 0 1 JJAF COc1cccc(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1OC 8603579 JQAIUXYVUZKHKU-UHFFFAOYSA-N 473.573 4.938 0 1 JJAF CCCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13493341 LGNLSWNJALIQLE-UHFFFAOYSA-N 456.472 4.632 0 1 JJAF CC[C@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)oc2ccccc2c1=O 13671655 ZOROCKTULVQQGN-QGZVFWFLSA-N 452.507 4.504 0 1 JJAF CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2Cc2nnn[nH]2)cc1 13823653 WAGISLQYWCDAKV-UHFFFAOYSA-N 450.974 4.845 0 1 JJAF CN1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 26575650 ZMGSRXYSIYUGTG-HSZRJFAPSA-N 469.994 4.819 0 1 JJAF CCOC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 27733116 SHYABCPNNDLAJJ-SFTDATJTSA-N 478.998 4.632 0 1 JJAF COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(OCCN2CCOCC2)cc1 28763048 ZSPUPKVIYXURMI-UHFFFAOYSA-N 461.533 4.897 0 1 JJAF CCN(CC)C[C@H](C)OC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C 38909105 BYFFLCLXJMXMTM-INIZCTEOSA-N 454.596 4.571 0 1 JJAF CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc34)c2)c1 45347234 AIOWJRXDKURKOW-UHFFFAOYSA-N 452.919 4.850 0 1 JJAF CCOc1ccccc1N1CCN(Cn2nc(Cc3ccc(SC)cc3)oc2=S)CC1 64436268 ZUUATPRNPKBDSB-UHFFFAOYSA-N 456.637 4.697 0 1 JJAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2c(C)cccc2Cl)cc1 72176223 PTQMNQJOAHCTPO-LJQANCHMSA-N 458.971 4.648 0 1 JJAF CC(=O)N1CCc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2CC1 73159945 JWYOPCINNSNSNL-UHFFFAOYSA-N 467.009 4.656 0 1 JJAF COc1cc2nc(NCC(C)(C)CNC(=O)c3ccoc3)nc(NCc3cccs3)c2cc1OC 82119435 RZBLPJMTTMHANB-UHFFFAOYSA-N 495.605 4.782 0 1 JJAF CN1CCC[C@@H]1CCn1c(CCc2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187452 RTVNWTWQUVDNSV-XMMPIXPASA-N 472.612 4.890 0 1 JJAF Cc1cn([C@@H]2CCCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)C2)c(=O)[nH]c1=O 95575694 JSQCTKVQHZBGSD-QGZVFWFLSA-N 460.361 4.781 0 1 JJAF CCc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1 100269962 FVVMHPVCZCTJNB-FCHUYYIVSA-N 490.537 4.625 0 1 JJAF COc1cc(C(=O)N[C@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 103225457 ARBFTPRTDRSGAE-NRFANRHFSA-N 472.511 4.603 0 1 JJAF CC(C)(C)OC(=O)N1CCC(c2coc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1 148508912 NTQPHZLNBRCMRU-UHFFFAOYSA-N 490.557 4.624 0 1 JJAF CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)c1 209738881 YYVIVPUDXXGAKS-WUXMJOGZSA-N 493.571 4.591 0 1 JJAF CCCCCC(=O)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccc(OC)cc1 254071268 RZFAOHSDIZQZJQ-GVAUOCQISA-N 466.557 4.549 0 1 JJAF CC[C@H]1O[C@@H](/C(C)=C\C/C=C\[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](N(C)C)[C@H]3O)[C@@H]2C)CC=C1C 255209533 FNEROPUOWZVKNI-BYXZZOJCSA-N 487.681 4.754 0 1 JJAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C(F)(F)F)c(F)cc5[nH]4)nc3n2)cn1 587127901 CRZZGGFIWVLMLB-UHFFFAOYSA-N 494.403 4.765 0 1 JJAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587182840 SVBYOVCZYPYUQR-ZETCQYMHSA-N 454.621 4.954 0 1 JJAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347296 UIYBYWIJNMAOMT-MRCUYLHHSA-N 499.535 4.592 0 1 JJAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587351253 ZUSKVOZWSQYMCK-RPLLCQBOSA-N 473.456 4.869 0 1 JJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587355324 XHABSXWMIVDBBR-AHWVRZQESA-N 466.461 4.668 0 1 JJAF COc1cc2c3c(c1)O[C@@](c1cnn(-c4ccccc4)c1N)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587433215 WMQKIKYFAHZNAF-WTYVLRPYSA-N 462.509 4.636 0 1 JJAF C[C@@]1(c2c[nH]c3ccc(Br)cc3c2=N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547757 RLOBVTSMGJZBRK-YKSBVNFPSA-N 477.314 4.992 0 1 JJAF CCOC(=O)[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587685035 XFGAYUZSRPOBNS-JEOXALJRSA-N 471.164 4.692 0 1 JJAF COc1ccc2c(c1)c([C@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)cn2-c1ncccn1 587755196 GNPHOUJSYZSOFN-XMHCIUCPSA-N 467.342 4.954 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nn(C(=O)OC(C)(C)C)c3ncccc23)N1 587764498 QLCNORRGPBDWAO-VOJFVSQTSA-N 461.335 4.740 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3ccccc3nc2N2CCOCC2)N1 587769373 ARXFVHXZOYUCII-FPTDNZKUSA-N 456.359 4.597 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(Cl)ccnc2[nH]1 587787549 LKIIJHYKSOYZPY-UHFFFAOYSA-N 455.854 4.585 0 1 JJAF Cc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CCc5ccccc5)CC4)c3c2)cn1 653775429 YDMOMCRGMFVEGE-UHFFFAOYSA-N 453.590 4.618 0 1 JJAF COc1cc([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC)cc1C 962627537 GMZOHANUSSDXNM-REWPJTCUSA-N 469.534 4.551 0 1 JJAF COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)(c1cccc(S(C)(=O)=O)c1)N(C)[C@@H](C)C2 962634744 UTIMGZCRRKTUGI-PPHZAIPVSA-N 465.615 4.584 0 1 JJAF CC(=O)c1ccc2c(c1)[C@@](C)(CC(=O)N[C@@H](C)CCC(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637246 ZBFLHYKYASOQSX-NIIFMQKASA-N 488.625 4.682 0 1 JJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2c(-c3cccc(C(F)(F)F)c3)nc3sccn23)N1 962892577 DAZVCSDEPSRLLO-MAUKXSAKSA-N 461.440 4.909 0 1 JJAF CCc1cc(Br)ccc1-n1cccc1[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21 962930183 LISBLWMXUOYQSO-HSZRJFAPSA-N 452.396 4.739 0 1 JJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2n[nH]c3cc(C(F)(F)F)ccc23)N1 963193246 ZFIDDPMQMHSADN-WBMJQRKESA-N 463.765 4.942 0 1 JJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](CCC2OCCCO2)(c2cc(F)c(F)cc2Cl)N1 963228778 JBWYRYXWFOJCIU-RCZVLFRGSA-N 488.918 4.552 0 1 JJAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963229603 PNLOCTPJGVBXIC-XCZPVHLTSA-N 476.536 4.784 0 1 JJAF COC(=O)[C@H]1CC[C@]2(CC1(C)C)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963841929 TUILBWLFFQWVCJ-DZTNWFRXSA-N 459.583 4.826 0 1 JJAF COC(=O)[C@H]1CC[C@@]2(CC1(C)C)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963841931 TUILBWLFFQWVCJ-YMJPAYASSA-N 459.583 4.826 0 1 JJAF CN1CCc2cn(C)nc2[C@]12C(c1ccccc1)=C(Nc1ccc3c(c1)OCO3)c1ccccc12 963954416 JSIMKDLJYIVFAD-LJAQVGFWSA-N 462.553 4.874 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1cccnc1)C3 1772590637 QHSSHMIOHNSYTL-OAQYLSRUSA-N 496.636 4.753 0 1 JJAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCC[C@H](O)C2)cn1 1772603172 CDADKVPKYARHOT-IBGZPJMESA-N 472.467 4.564 0 1 JJAF C[C@@H]1[C@H]2C3=CC[C@@H]4C56COC(O)(OC5)C(C)(C)[C@@H]6CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)[C@H](O)C[C@H]1C 1857628444 ABMUOIAABSFLOU-CLUDCVCESA-N 488.665 4.592 0 1 JJAF CC(C)COc1ncc(-c2cc(F)c(-c3nc(S(=O)(=O)CC4CC4)n[nH]3)cc2F)cc1Cl 1857637936 YAKUACDRCDWUNN-UHFFFAOYSA-N 482.940 4.684 0 1 JJAF Cc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@]1(C)[C@@H]3C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@H]3CC[C@@H]21 2356759318 DMOCICSLTAAKOU-ABIJBXCESA-N 490.596 4.916 0 1 JJAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CCN1CCCCC1)c1ccc(N(C)C)cc1 13661212 PZNDZUJPIAQEEO-OAQYLSRUSA-N 450.579 4.884 0 3 JJAF CCCOc1ccc([C@@H]2CN3C(=O)CN(C4CC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2138690 OVDKFFISXSODCJ-KCWXNJEJSA-N 487.600 4.549 0 1 JJAF biogenic C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCc3ccccc3)C(=O)N21 15968303 PAWWHUDHBQNLSL-MZNJEOGPSA-N 464.525 4.552 0 1 JJAF biogenic CC(C)N1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O 22940772 SDFCYOFNWWEZEI-RSXGOPAZSA-N 485.047 4.819 0 1 JJAF CC[C@@]1(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 27426539 PBDGWGCGORSKMS-CPJSRVTESA-N 455.576 4.764 0 1 JJAF Cc1cccc(N2C(=S)N[C@H]3c4cc(Cl)cc(Cl)c4O[C@]2(C)[C@@H]3C(=O)N(C)C)c1 35078391 DUOZCORHMSRZFA-XGHQBKJUSA-N 450.391 4.551 0 1 JJAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCNC2CCCCC2)CC1 36285727 NYFUEUAQOHRXHD-QFIPXVFZSA-N 468.608 4.712 0 1 JJAF COc1cccc([C@H]2c3c(ncn(CCCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)c1 38142021 DZBRGIZAAXRFFP-RUZDIDTESA-N 482.584 4.533 0 1 JJAF N=C(N)c1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(=N)N)cc2)cc1 49033760 CXTPLHGZVKPTCX-UHFFFAOYSA-N 464.614 4.733 0 1 JJAF CCCN(CCN1CCN(c2ccc(-c3cccnc3)cc2)CC1)[C@H]1CCc2ccc(O)cc2C1 64415787 BEZGSFSQVUCZFC-LJAQVGFWSA-N 470.661 4.846 0 1 JJAF CCN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(C)C 71330766 DISXQTWISHCFDW-MSOLQXFVSA-N 453.505 4.624 0 1 JJAF CC(C)Oc1ccc([C@H](c2cccnc2)N(C(=O)C2CC2)C2CCN(C(=O)C3CC3)CC2)cc1 72184629 QASNVARLWDPADH-AREMUKBSSA-N 461.606 4.598 0 1 JJAF CN(C)CCCNc1nc(NCc2ccc(Cl)cc2)nc(NCc2ccc(Cl)cc2)n1 73200513 MFXWBJNCLPUUHV-UHFFFAOYSA-N 460.413 4.766 0 1 JJAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cc(OC)c1OC 82143322 YETHNPJVIRETQU-NXXWWENFSA-N 494.636 4.792 0 1 JJAF COCCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1F 82150818 IFRXHDUSAIUPIX-UHFFFAOYSA-N 462.447 4.680 0 1 JJAF O=C1C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@@]3(Cl)C1(Cl)[C@@]5(Cl)[C@]24Cl 100389360 LHHGDZSESBACKH-RWGXGSSLSA-N 490.639 4.618 0 1 JJAF O=C(C[C@H]1COCCO1)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 100638807 MQUPCUYXKJBWPZ-IMSXRSKXSA-N 457.611 4.556 0 1 JJAF COc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c4ccccc4nc-3c2O)c1 100705349 WRNYEPXINSHXJZ-UHFFFAOYSA-N 482.565 4.921 0 1 JJAF CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1 114349314 RGLSQZGEAOHRTM-LJQANCHMSA-N 494.477 4.958 0 1 JJAF Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCC(=O)O)sc2ccccc12 115232976 WZOXXVFDPVXDBR-UHFFFAOYSA-N 473.494 4.919 0 1 JJAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146193856 UDDSASVZPKYGBF-AWEZNQCLSA-N 499.530 4.988 0 1 JJAF O=C(N1CCCC[C@H]1Cc1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1 200825943 KANSLBHUOUYNNX-VWLOTQADSA-N 452.558 4.628 0 1 JJAF COc1c(C)c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)C(C)C)c2O)c(O)c1C(=O)CC(C)C 238768630 XPVNUKVWLFSKGL-UHFFFAOYSA-N 474.550 4.801 0 1 JJAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 261071686 AFGPVEOKJNPCNZ-YWLIXFEYSA-N 457.659 4.597 0 1 JJAF CCN1C(=O)CC(C)(C)c2ccc(-c3nc([C@H]4CCCCN4C(=O)COc4ccccc4)no3)cc21 299859289 WNJCHLUHGWMHPG-JOCHJYFZSA-N 488.588 4.903 0 1 JJAF Cc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1C(=O)c1ccccc1 299865192 SQWGZHMEAFHFQI-UHFFFAOYSA-N 452.554 4.848 0 1 JJAF CCOc1n[nH]c(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1Br 586979143 HYVINMLICYNWTK-UHFFFAOYSA-N 454.044 4.896 0 1 JJAF Cc1c(Br)cnc2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc12 586986391 XCGKAECRNDXVNT-MRXNPFEDSA-N 450.178 4.977 0 1 JJAF CCOc1cc2oc(=O)c(-c3nc4nc(Cl)nc(C(F)(F)F)c4[nH]3)cc2cc1Br 586998133 GZTAMBREHCNCMU-UHFFFAOYSA-N 489.635 4.960 0 1 JJAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)NC[C@H]5CCCO5)cc4)nc13)-c1ccccc1C2=O 587102865 QWQSQYGVVNQGIF-LJQANCHMSA-N 484.577 4.879 0 1 JJAF CC(C)OC(=O)C1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)CC(F)(F)C1 587131282 BWWYKMNNAGJSDZ-UHFFFAOYSA-N 483.924 4.636 0 1 JJAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)c(F)cc4[nH]2)cn3C2CC2)CC1 587171998 CZRJZACDIKALST-UHFFFAOYSA-N 483.950 4.953 0 1 JJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc3cn[nH]c3cc2[nH]1)OCc1ccccc1 587202389 HUXCYVYHTMIBNN-HSZRJFAPSA-N 469.501 4.540 0 1 JJAF O=C(c1ccc(Br)cc1Br)c1c(CO)oc2cc(Br)cnc12 587272866 CQXCFVALYDWTBQ-UHFFFAOYSA-N 489.945 4.839 0 1 JJAF COc1cc([C@]2(Cc3nc4ccccc4[nH]3)CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC 587396436 KVEVPFDHJVYADD-HHHXNRCGSA-N 473.529 4.583 0 1 JJAF O=C1C[C@H](c2c(I)cnn2[C@@H]2CCCCO2)Oc2c1ccc1c2CCCC1 587503960 JGXAWMUTTOPTPG-MOPGFXCFSA-N 478.330 4.772 0 1 JJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1cccc(Br)c1 587539056 HJLKGPMVAQBXHM-HYBUGGRVSA-N 492.329 4.921 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599464 XKRMPERCTPBGMZ-SVEHJYQDSA-N 482.488 4.925 0 1 JJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)c1ccco1 587619658 YKHBIUFQSUEPOP-WIOPSUGQSA-N 458.422 4.916 0 1 JJAF CS(=O)(=O)c1c(-c2ccccc2C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587623080 YJVBRVIFGFDMIP-UHFFFAOYSA-N 458.259 4.896 0 1 JJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)C(F)(F)F)cc1 587656074 VTNXQQKUCOJEDD-UHFFFAOYSA-N 466.387 4.624 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](COC(=O)c2ccc(N)cc2)(c2ccccc2)N1 587746283 MBWPMADQWYZQEI-MYYSRTQBSA-N 469.354 4.805 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o2)N1 587764027 BMUQEYMQOMTFOD-QKKBWIMNSA-N 494.405 4.862 0 1 JJAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587765732 DCPLXZCNJVRJAS-LZDHAAFVSA-N 499.421 4.528 0 1 JJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OCc2ccccc2)N1 587766131 FNVRSEDGKNPAJT-VOSFYANLSA-N 459.359 4.749 0 1 JJAF COc1ccc([C@]2(CCCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587808241 PVWCIJFJVRYERI-XMHCIUCPSA-N 466.347 4.638 0 1 JJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 587873405 YSKYBHSTGXBRKI-KDURUIRLSA-N 479.552 4.945 0 1 JJAF O=C(NCc1ccc(Cl)cc1)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653764972 FBJQEEYGPIIGMF-UHFFFAOYSA-N 487.943 4.923 0 1 JJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CC(C)(C)C(=O)O)c1ccc(Cl)cc1 963146295 QBNBAYWFGQNQNL-QMHKHESXSA-N 494.997 4.787 0 1 JJAF Cn1c([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc2c(Br)cccc21 963177658 OMJJFFXKPPOFQI-BDJLRTHQSA-N 488.691 4.696 0 1 JJAF Cn1c([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)nc2cc(Cl)ccc21 963188466 WRDLANALDIJMDQ-DJJJIMSYSA-N 458.267 4.761 0 1 JJAF COc1ccc2ccccc2c1Cn1cnc2sc(CCNCc3cccnc3)c(C)c2c1=O 1772573930 RXNNKFBMAQMXMM-UHFFFAOYSA-N 470.598 4.704 0 1 JJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4c(F)ccc(F)c4C(=O)N3c3c(C)cccc3Cl)cc2[nH]1 1772598044 NZGIJLGXPDJISY-XMMPIXPASA-N 498.873 4.835 0 1 JJAF COc1ccc2c(c1)c(-c1[nH]c(=NCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1 1857580623 WKDOWEAWARBZNI-UHFFFAOYSA-N 472.570 4.619 0 1 JJAF CC(=O)O[C@H](CO)COC(=O)[C@H]1[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2C=C[C@@]1(C)Cl 2356413352 YAYQHWPBCDRJRG-QLWVPMSBSA-N 455.035 4.886 0 1 JJAF CC(=CC=C[C@H](C)CCC=C(C)C[C@@H]1OC(=O)C(C)=C1O)CCCC1=CC(=O)N(CCO)C1 2356666829 FAEZIVZIULRXKC-CYFREDJKSA-N 457.611 4.930 0 1 JJAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2 95605657 DHJDNIKNSBBODH-MNNSJKJDSA-N 486.568 4.715 0 3 JJAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]1(C)C2=O 100067678 WJHQHAFOOMOTBJ-IVKFINATSA-N 484.589 4.727 0 3 JJAF in-vitro CN1[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@H]21 253946948 AUBPIWKGRUIMKA-TZYHBYERSA-N 464.491 4.900 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCc1ccc(OC)c(OC)c1)CC1(CCCCC1)O2 789728 KVUNQDYVPZPZQZ-ISKFKSNPSA-N 496.648 4.563 0 1 JJAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1c[nH]c2ccccc12 2499026 YKPBFYPMKFGZTC-RRPNLBNLSA-N 482.559 4.566 0 1 JJAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042039 MFHMETPSWSBOFC-UYIZUTNXSA-N 483.612 4.931 0 1 JJAF O=C(Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1nsc2ccccc12 8599490 IXKXPBSLOPGZOL-UHFFFAOYSA-N 460.534 4.650 0 1 JJAF aggregator CC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1 13685991 ZHBOQUMPNGYASG-UHFFFAOYSA-N 453.546 4.840 0 1 JJAF CCCC[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13831747 IVQQERPSCPHOSQ-GOSISDBHSA-N 470.875 4.829 0 1 JJAF C[C@@H](Cc1ccccc1)NCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1 26496504 BLNGFTRVGIFKIR-KRWDZBQOSA-N 492.505 4.991 0 1 JJAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)[C@H](c2ccccc2)C2CCCC2)C3)cc1C 26972737 UXUCAHGKRZXKNY-AHKZPQOWSA-N 487.600 4.560 0 1 JJAF COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCCCC(=O)O)c1 28765975 CXPJVEDWFYFWNH-UHFFFAOYSA-N 492.450 4.522 0 1 JJAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN(C)Cc1cc(C)no1)c1ccccc1 28953407 AEVUQVQJMYYUSL-SANMLTNESA-N 466.532 4.876 0 1 JJAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 34581129 SLOJLKRVUQPACK-PZJWPPBQSA-N 456.550 4.665 0 1 JJAF CCc1cc(Br)c2c(c1)[C@H](NCCCNc1cc(=O)c3ccccc3[nH]1)CCN2 45189842 FZUJPLHEVPSUOP-LJQANCHMSA-N 455.400 4.802 0 1 JJAF COc1cc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c(C)c1OCCCN(C)C 72170987 RRYXLBCONJQCLN-UHFFFAOYSA-N 494.588 4.907 0 1 JJAF NCc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3ncccc23)c1Cl 73240563 CUYHWBGVPXGMKQ-UHFFFAOYSA-N 474.739 4.962 0 1 JJAF in-vitro Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)C2)co1 82069362 BIKZKCUKMHDIDB-SFHVURJKSA-N 487.478 4.717 0 1 JJAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)NCCC3=CCCCC3)C(C)C)cs2)c1 82082059 DVJMNUYMVLQMEL-QFIPXVFZSA-N 471.623 4.588 0 1 JJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC 82143447 MXLPPKJYTFJJMM-OALUTQOASA-N 496.652 4.962 0 1 JJAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 100286676 HVHGKDJZVSVEFS-DQEYMECFSA-N 466.493 4.927 0 1 JJAF COc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2)N3)cc1OC 103156176 DDGNDYLLUOSQSD-QHCPKHFHSA-N 475.545 4.857 0 1 JJAF Cc1cccc(S(=O)(=O)N[C@@H]2C[C@H](c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1 145356000 BZBMYZGUDODILV-AUSIDOKSSA-N 498.693 4.730 0 1 JJAF COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12 169337168 GKYKQIMOHSMRSO-UHFFFAOYSA-N 482.377 4.588 0 1 JJAF CC(C)CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)F 169695735 CQGTYPCRESGDRZ-VXKWHMMOSA-N 468.456 4.831 0 1 JJAF O=C(O)C1CN(Cc2ccc(-c3noc(CCC[C@]4(c5ccccc5)CCCCC4=O)n3)cc2)C1 169705911 DCTNVPWTYWEZEV-NDEPHWFRSA-N 473.573 4.657 0 1 JJAF CCNC(=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12 205966162 HHUDQJYTXZNZNP-FFEBYPEDSA-N 466.666 4.727 0 1 JJAF COC(=O)c1cccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1 206425189 ROAVOZWBNOHHKE-UHFFFAOYSA-N 498.514 4.638 0 1 JJAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2Cl)CC3)n1 224945240 CGKVOZLVEYQYNI-UHFFFAOYSA-N 485.983 4.657 0 1 JJAF CCOC(=O)Cc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 586967796 FIOMREGCCARQPC-CALCHBBNSA-N 491.617 4.518 0 1 JJAF Cc1ccc(-n2cnnc2SCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1Cl 586967895 HXYNPEHTZLSMOH-UHFFFAOYSA-N 460.272 4.812 0 1 JJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(C(F)(F)F)cc4C(=O)O)[nH]c3c2)cc1 587108960 JSWXDZSATDPJGV-UHFFFAOYSA-N 491.447 4.756 0 1 JJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2c1 587109645 QLFPKNGHAGCADG-UHFFFAOYSA-N 491.447 4.756 0 1 JJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(CN=O)cc5)nc4c3)cc2)CC1 587189586 CDKGPYUZSJITGR-UHFFFAOYSA-N 482.588 4.539 0 1 JJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334386 UNJPXISIQRQHLM-BVAGGSTKSA-N 482.891 4.961 0 1 JJAF CCCCNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587369227 FRGZXQGVEGYJGO-AHWVRZQESA-N 483.561 4.884 0 1 JJAF CCOC(=O)C(Cc1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(C)C)C(=O)OCC 587398486 DGXAULDBMMNAFV-NDEPHWFRSA-N 497.588 4.530 0 1 JJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)cc1F)CC2=O 587466315 KWNHSFJNHLNSJE-VWLOTQADSA-N 472.509 4.935 0 1 JJAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587530077 AUFCICMLOFFXAJ-NSOVKSMOSA-N 472.493 4.706 0 1 JJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)CC1 587585081 CHTVQJVAYIQKJO-WIOPSUGQSA-N 492.528 4.745 0 1 JJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12/C(=C\c1cccnc1)Oc1cc(O)ccc12 587585331 DJCJWEOSTABUFT-MVQUFYNXSA-N 451.434 4.783 0 1 JJAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587588844 SNWIWZZVZSNJDY-AJTFRIOCSA-N 495.491 4.822 0 1 JJAF O=C(c1ccc(I)cc1)c1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587637726 GVLIXEDUPWLVKQ-UHFFFAOYSA-N 459.161 4.721 0 1 JJAF COC(=O)c1cc(Br)ccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587678634 KURRFEHFXIUGGN-XLFHBGCDSA-N 457.137 4.761 0 1 JJAF Cc1ccc2c(c1N)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1ccccc1C2=O 587742864 BMBSZVYDOCDTBB-RKNYENMMSA-N 451.339 4.849 0 1 JJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(C)cc(F)c2[nH]1 587788212 RDTZSNDARGDGQA-UHFFFAOYSA-N 452.438 4.985 0 1 JJAF Cc1ccc2nc(NCc3ccco3)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 587796215 POBPIMAWYOAUSI-RCDICMHDSA-N 497.368 4.733 0 1 JJAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)c2cccc(F)c2CCN1[C@H]1CCSC1 962703532 MYPLTSACLBKDJO-OYHNWAKOSA-N 482.390 4.898 0 1 JJAF COc1cccc([C@]2(C[C@@H](C(=O)O)c3ccc(Cl)cc3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962923695 JGQGMFVXTBYZKN-YWEHKCAJSA-N 493.003 4.698 0 1 JJAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)CNC(=O)OC(C)(C)C)nc(Cl)nc21 963915096 KVQNPVWINYNSAA-DEOSSOPVSA-N 487.004 4.569 0 1 JJAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N[C@H]2CCc3ccccc32)C4)c1 1772615673 RCZUXTJXWMESIU-CVDCTZTESA-N 457.599 4.649 0 1 JJAF C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)[C@H](C)C(=O)O 2356354494 KNFSIJCTWSWAOV-PZFAXZSSSA-N 464.687 4.721 0 1 JJAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(C(=O)NCCCc3ccccc3)c2)C1 61936279 SRYXPISYXMNLFE-QFIPXVFZSA-N 465.594 4.635 0 3 JJAF CCCCNC(=O)[C@@H](NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccccc1 95599711 RAVSDIBJZYTOJN-IBGZPJMESA-N 488.428 4.551 0 3 JJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296973 HCTISGDNWFDKTH-IQXLRZELSA-N 453.341 4.748 0 1 JJAF CCN(CC)CCN1C(=O)[C@](O)(c2ccc3ccccc3c2)c2cc(Br)ccc21 13471136 ZODQVQVYUKGKLA-DEOSSOPVSA-N 453.380 4.527 0 1 JJAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1 13779045 MHIRPWIZCYBJQX-UKILVPOCSA-N 496.438 4.760 0 1 JJAF CCOC(=O)C[C@H](c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1)N1CCN(C)CC1 22936982 PKGDQOJMIKNDOW-HSZRJFAPSA-N 495.645 4.736 0 1 JJAF CCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1cc(Br)c(O)c(Br)c1 26185748 BGISYOOICYUPJS-UHFFFAOYSA-N 483.160 4.669 0 1 JJAF COc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c(OC)c1OCCC(C)C 26377220 CZMSAVHNKZMJOL-UHFFFAOYSA-N 484.501 4.753 0 1 JJAF COc1ccc(CNc2ncc(Cl)cc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 28523677 FPDUAIUNJYJJTC-UHFFFAOYSA-N 464.997 4.750 0 1 JJAF C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2C[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 28526726 MHRYIUJPPVFCBJ-YLXMAYEUSA-N 485.665 4.895 0 1 JJAF C[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1)C(=O)O 35972097 WRQIRYJIAFFXPN-VIFPVBQESA-N 456.360 4.647 0 1 JJAF Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c34)cc2)c1 36176937 LXNNTWRSZCNLBX-UHFFFAOYSA-N 484.560 4.766 0 1 JJAF CCOC(=O)/C=C1\[C@H]2[C@@H]3C=C[C@@H](CCC3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487372 QAMZVCDYTWQOKZ-SYHQPMJOSA-N 495.583 4.541 0 1 JJAF CC(C)(Nc1nc(=O)nc(Nc2c(F)cccc2-c2ccccc2)[nH]1)c1ccc2c(c1)OCO2 64527919 HKZCZABFVBDRKA-UHFFFAOYSA-N 459.481 4.791 0 1 JJAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc([C@@H]3CCCCO3)cc2C1)C(F)(F)F 66260225 NDZBXHIFLMZLMT-BTYIYWSLSA-N 497.535 4.817 0 1 JJAF CC[C@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1)c1ccccc1 82196213 DUCGRQNSRJRXLI-KRWDZBQOSA-N 474.527 4.564 0 1 JJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCOc1ccccc1 82213664 WWUOFDGTHMOFJS-QYMQPOCCSA-N 478.633 4.632 0 1 JJAF O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1cnc[nH]1 84634904 DHHGEOKAXUKQCM-ZBLYBZFDSA-N 498.558 4.982 0 1 JJAF CN1CCC[C@@H]1CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95588193 LZUBRBPDQNOPAH-XMMPIXPASA-N 452.562 4.650 0 1 JJAF COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)Cc2ccccc2)CC1 100942122 XZOKAVQRCFCUKF-YLIUREIVSA-N 456.586 4.665 0 1 JJAF CC1=C(N(CCCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21 115232642 YSTZSKLSRQYZSE-UHFFFAOYSA-N 459.511 4.586 0 1 JJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@@H](NCC)CC2 142906926 WOLNVEOWZCLXBK-NOZRDPDXSA-N 463.087 4.853 0 1 JJAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 146028880 ODQVQJYIUKALSY-GOSISDBHSA-N 489.657 4.905 0 1 JJAF CC1(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc(Nc4ccc(C#N)cc4Cl)c2F)C3)CC1 148390594 HQTFLSWEOMKTJH-GJZGRUSLSA-N 471.920 4.948 0 1 JJAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccc2sccc2c1 148393242 AHFOAFNLJPCNMY-LJQANCHMSA-N 450.585 4.836 0 1 JJAF COc1ccc2[nH]cc(CCNC(=O)c3ccc(CN(C)Cc4ccccc4OC)cc3)c2c1 169341981 HWOGJSPZNZIPLI-UHFFFAOYSA-N 457.574 4.790 0 1 JJAF COCCOc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696788 QOHPXKWSSCLZNB-HSZRJFAPSA-N 487.560 4.841 0 1 JJAF CC(C)(C)OC(=O)NCCNc1ccnc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1 212154254 KTZRYRQPVGLVKC-UHFFFAOYSA-N 495.559 4.651 0 1 JJAF O=c1cccc(-c2nc3c(I)cccc3[nH]2)n1CCOc1ccccc1Cl 587064135 MUKSUQCBLSRHJL-UHFFFAOYSA-N 491.716 4.729 0 1 JJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(Cl)c(Cl)n5)nc4c3)cc2)CC1 587083911 CCKVCGZPVLMQHF-UHFFFAOYSA-N 495.414 4.931 0 1 JJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1C 587166013 PKQWAWJPJHRTSC-UHFFFAOYSA-N 462.525 4.600 0 1 JJAF COc1cc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 587355537 YJFMUGHVPIAGCZ-RPLLCQBOSA-N 496.487 4.676 0 1 JJAF CCCc1c(O)ccc2c1O[C@@H](CCOc1cccc(I)c1)CC2=O 587471995 OIYSBBHKDDRMHD-HNNXBMFYSA-N 452.288 4.752 0 1 JJAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587536099 RIKRAXJQVZHVOR-IZLXSDGUSA-N 472.493 4.706 0 1 JJAF CCn1ccc(C(=O)Oc2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)n1 587579541 DNWHRFMHZSTSSP-RDGATRHJSA-N 456.454 4.531 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(I)cc32)N1 587732776 MRSGMVAPIAEXAQ-MGNBDDOMSA-N 472.139 4.917 0 1 JJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(CCC(=O)O)=COc1cc(F)ccc12 587735760 UUMPAQSLTUQJTC-WIUDPPPLSA-N 450.279 4.646 0 1 JJAF C=CN1CCCC[C@H]([C@]2(c3ccncc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587763945 AWCRJIQZLIOBLM-TWWFPWMWSA-N 458.375 4.533 0 1 JJAF O=C(Cn1cccc(NCc2ccccc2Cl)c1=O)NCc1ccc(Cl)c(Cl)c1 653713280 UXFJLFWKUXITFG-UHFFFAOYSA-N 450.753 4.737 0 1 JJAF O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C[C@]2(C1)N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962646312 ZIZXAZVTMGDEKU-UQIDSAAFSA-N 487.396 4.935 0 1 JJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2cccc(C3OCCO3)c2)N1 962972311 IGMCWOAFNDNJCS-CPJSRVTESA-N 471.887 4.554 0 1 JJAF C[C@@]1(c2ccc(-n3cnc4ccccc43)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977407 PKTLBBAUEGZMCL-CYFREDJKSA-N 453.876 4.820 0 1 JJAF COc1ccc(-c2nc([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)co2)cc1 963193251 ZGXZPEPHMYQDPH-RDTXWAMCSA-N 452.816 4.711 0 1 JJAF CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@@]21N[C@@H](C)Cc2c(OC)ccc(OC)c21 963632029 DWFNOFSCTWFYST-RXBISOJRSA-N 464.587 4.948 0 1 JJAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CC[C@@H]2CCCC[C@H]2C1 1772634430 BAKMTPXQGKHFTQ-HKUYNNGSSA-N 456.537 4.802 0 1 JJAF CO[C@H]1CCC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1 1772645148 USHRMILNXGTQSC-BTCOZLQPSA-N 498.986 4.654 0 1 JJAF Cc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1 61923849 KETKPRGXQREOJN-PKTNWEFCSA-N 488.632 4.873 0 3 JJAF COc1ccc(CNC(=O)Nc2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1 61927984 YEZZUHWXEQCZLW-QGZVFWFLSA-N 450.486 4.735 0 3 JJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(C)=O)CC1(CCCCC1)O2 789593 BTONOWOGWICFLU-ZEQKJWHPSA-N 496.623 4.944 0 1 JJAF CC1CCN(S(=O)(=O)c2ccc3nc(-c4cccs4)cc(C(=O)N4CCCC4)c3c2)CC1 2911977 OAGWCVLGYYOVAL-UHFFFAOYSA-N 469.632 4.620 0 1 JJAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCOc1ccccc1 4215331 XQALBQXFVOVUKI-RPWUZVMVSA-N 484.593 4.922 0 1 JJAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)c1ccc(F)c(Cl)c1 4222182 XIUMNZWSFZNKEF-HJPURHCSSA-N 495.913 4.641 0 1 JJAF biogenic O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 19360478 FRNMVZXBCHKPGE-MHZLTWQESA-N 466.572 4.812 0 1 JJAF COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)cc1 20102015 SRATWJPBCUWAKU-UHFFFAOYSA-N 472.423 4.693 0 1 JJAF CCCCc1ccc(CNC(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27739103 SHPHYOQMGBCSKR-UHFFFAOYSA-N 484.604 4.503 0 1 JJAF C[C@H](OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)O)cc1)c1ccccc1Cl 28903599 BLCOTOQYDQOJFM-AWEZNQCLSA-N 492.937 4.694 0 1 JJAF COc1cc2c(cc1OC)[C@@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2 29042720 MULXFGRQRGZGNO-DHIUTWEWSA-N 454.611 4.650 0 1 JJAF COc1ccc2c(c1)C[C@@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 36351924 GIMYUPJVFIIFIM-QFIPXVFZSA-N 489.035 4.517 0 1 JJAF COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3F)cn2)c2ccc(OC)nc2)cc1 40379732 DKPKYJWPTURBIV-UHFFFAOYSA-N 479.533 4.695 0 1 JJAF COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC 40836470 PRGQUWCDXPFMCG-UHFFFAOYSA-N 484.552 4.882 0 1 JJAF Cn1nc(-c2ccc(CN[C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NC3CCCC3)nc21 45168358 JWRDBYNHFBCRDF-XMMPIXPASA-N 454.578 4.868 0 1 JJAF CN(C)CCNC(=O)c1cccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)c1 45188243 BJIFJKAAJGCUSV-UHFFFAOYSA-N 483.403 4.607 0 1 JJAF COc1ccccc1CCNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1 82119808 QTQUESVBHQURIM-UHFFFAOYSA-N 450.564 4.984 0 1 JJAF CCN(C)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cc(OC)c(OC)c(OC)c1 82144727 QKDPBXCWJDPMLL-BEKAIBRUSA-N 482.625 4.744 0 1 JJAF O=C1N[C@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1c1ccc(F)cc1 82158306 IZMJLNYWNFMTJU-ZBLYBZFDSA-N 453.473 4.935 0 1 JJAF Cc1cc(-c2nnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)s2)cc(C)c1OC[C@@H](O)CO 103227968 BVKWUADJQMDJDV-KVSKMBFKSA-N 456.633 4.887 0 1 JJAF Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccsc2n1 115988933 CAQYOJZRKHKRAM-FUHWJXTLSA-N 459.579 4.783 0 1 JJAF COc1cccc(OCC(=O)O)c1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 144085328 HAAMAPTZVLRWHK-UHFFFAOYSA-N 465.477 4.660 0 1 JJAF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncncc3F)ccc12 206105451 QOWCGADOEMMFEE-UHFFFAOYSA-N 478.427 4.659 0 1 JJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CCCc1ccccc1F 206905362 UTLXZVKOFKRLDD-HSZRJFAPSA-N 488.968 4.896 0 1 JJAF C/C=C(\C(C)C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257428224 GQSRIBUSVVSLSQ-CTMYNVFISA-N 462.715 4.937 0 1 JJAF endogenous,in-man O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(C(F)(F)F)cccc3[nH]2)cc1 586944145 MCIIJXJGKCUPHX-UHFFFAOYSA-N 451.495 4.831 0 1 JJAF O=C1C[C@H](Cc2nc3cc(F)cc(Br)c3[nH]2)c2c(Br)cccc2O1 587004064 QCIFVUIZJCUBSN-QMMMGPOBSA-N 454.093 4.862 0 1 JJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cncc(Br)c2[nH]1 587140508 HESNLQIYHJAARF-CQSZACIVSA-N 475.771 4.579 0 1 JJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540980 CMKCMDDGSHDKDA-HYBUGGRVSA-N 487.291 4.688 0 1 JJAF Cc1onc(C(=O)O)c1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585921 ILNKXQVSJRJZGL-PXDATVDWSA-N 473.437 4.669 0 1 JJAF Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612835 WWCQDTNSQNEJMJ-YWEHKCAJSA-N 466.445 4.562 0 1 JJAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccc(N(C)C)cc3)c(=O)c3ccccc23)c(O)c1 587670568 PBRWVIFZPRVUDF-UHFFFAOYSA-N 487.629 4.926 0 1 JJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc(Br)cnc2Br)N1 587677949 BGMYDBLRMUYWNM-MLXNANBUSA-N 494.000 4.701 0 1 JJAF CCn1ncc(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587700359 ATSFAFHCLGXCOF-XTZNXHDOSA-N 462.285 4.678 0 1 JJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](N=O)C(=O)Nc2cccnc2)N1 587739530 ALTLUGSLAHJPSE-ZGFCVWDJSA-N 483.341 4.535 0 1 JJAF CC(C)NC(=O)Cn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587760641 ZNVAMWLWOLDJAB-FATZIPQQSA-N 458.375 4.691 0 1 JJAF Cc1ccc2nc(N3CCCCC3)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 587796203 PNOUZILLYWSFBM-NYHFZMIOSA-N 485.401 4.518 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587810744 UJGWQYHXGZSPIK-IPQOISQHSA-N 450.348 4.728 0 1 JJAF COc1cc2c(c(OC)c1OC)[C@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811555 WATZDTSHXWUIHU-VERVWZFWSA-N 450.348 4.728 0 1 JJAF Cc1ncoc1-c1nnc(SCCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)n1C 653804935 WMFCPIPAGHYFMC-SFHVURJKSA-N 481.544 4.743 0 1 JJAF Cc1c(F)ccc2c1[C@@](c1ccc(CN3CCN(C)CC3)cc1)(c1ccc(F)c(F)c1)NCC2 962370860 FHTUWZWXFDKPBV-MUUNZHRXSA-N 465.563 4.597 0 1 JJAF COc1cccc(CC[C@]2(c3cc(F)cc(Cl)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963474528 VRVBWKCHFBNVNK-JYFHCDHNSA-N 469.940 4.977 0 1 JJAF CCc1ccc(NCC[C@]2(c3ccc(Br)cc3)c3nn(C)cc3CCN2C)cc1 963956552 YFIJDQYKFDEQFO-DEOSSOPVSA-N 453.428 4.979 0 1 JJAF C=CC(=O)Nc1cc(Cl)ccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772627388 LNXANLUUKMCINQ-OAQYLSRUSA-N 491.979 4.621 0 1 JJAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ncnn3C)c(C(=O)O)c2)c1 1772635976 XEOCCNRLEQSHDH-UHFFFAOYSA-N 484.438 4.620 0 1 JJAF CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1 1857591331 UHRZIVFNXTZUIQ-UHFFFAOYSA-N 465.579 4.878 0 1 JJAF CCCCNC(=O)Nc1nc(-c2ccc(OC)cc2)c(-c2ccc(NS(C)(=O)=O)cc2)s1 1857628302 YGRQPXPUFUYRSV-UHFFFAOYSA-N 474.608 4.779 0 1 JJAF Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1 1857769230 CJMISCRXEFTMEV-PXDATVDWSA-N 487.648 4.662 0 1 JJAF COc1cccc2nc(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)CC[C@@H]3CC(=O)O)[nH]c12 2356305838 LQOLRRKJAFYGDI-SJORKVTESA-N 461.484 4.746 0 1 JJAF CSc1ncccc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]1[C@@H]2C 2356411594 UDJBYIVGLSDYSU-VDDKRATNSA-N 457.621 4.766 0 1 JJAF CC(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)NC=Cc1c(CC=C(C)C)[nH]c2ccccc12)C(C)C 2356534536 LZMGVEBBGAACEJ-KAYWLYCHSA-N 494.680 4.797 0 1 JJAF C[C@H](CCC(=O)N1CCSCC1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356556538 FKQXRNWHPITKMH-DQAJBIBSSA-N 477.755 4.969 0 1 JJAF COC(=O)CC(=O)OCC1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@@H](C)CC[C@]12COC(C)=O 2356599273 SHDHNUXBXFISIW-HTICLFEKSA-N 460.567 4.641 0 1 JJAF O=S(=O)(O)[C@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2)cc1 2356821371 FZYDIOYLTXYYQI-CLJLJLNGSA-N 468.571 4.840 0 1 JJAF C[C@H](c1ccccc1)N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 8694161 MFTIYQNDXGKMMQ-QGZVFWFLSA-N 468.541 4.906 0 3 JJAF CCCC[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O 13659544 UXYBATDHKLDYFN-RPWUZVMVSA-N 454.575 4.979 0 3 JJAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3cc(C(C)(C)C)nn3C)on2)c(C)c1 61908155 JSQSCOBFAKXJHH-HXUWFJFHSA-N 479.581 4.642 0 3 JJAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 789090 DDFDODNYXKPJQV-ZCYQVOJMSA-N 491.632 4.964 0 1 JJAF CCOc1cc2c(=O)[nH]c3c(C(=O)Nc4ccccc4C)sc(=S)n3c2cc1OCC 2689308 DZLKCFAARUPRJV-UHFFFAOYSA-N 455.561 4.930 0 1 JJAF O=C(NCc1cccc(Cl)c1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 3629833 SPNRIVMJCOXUNX-UHFFFAOYSA-N 474.826 4.727 0 1 JJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214634 SGZJGTDIQUKPCZ-HGIWEUDGSA-N 481.431 4.891 0 1 JJAF CCOc1c(I)cc(C)cc1CNCCCNc1cc(O)c2ccccc2n1 13487779 PFNJZXRHUMAXKS-UHFFFAOYSA-N 491.373 4.844 0 1 JJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2-c2nnn[nH]2)c1 13732388 KISRTCGHXIJOLE-UHFFFAOYSA-N 462.561 4.842 0 1 JJAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2COc2ccccc21 13820494 WFBRTRANZRRTAH-NDEPHWFRSA-N 459.565 4.526 0 1 JJAF CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CCC)ccc2c1O[C@@H](C(=O)O)CC2 13898714 CIIUJGWVQJRIPP-XMMPIXPASA-N 499.604 4.586 0 1 JJAF in-vivo O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 22927610 BHHJTFXBOFBIOD-MHZLTWQESA-N 484.562 4.951 0 1 JJAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](N)Cc1c[nH]c2ccccc12 27624320 RLFZBFAFJOTOBU-GIWCCYDRSA-N 485.540 4.593 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