smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(C)C3=O)CC2=O)c1 11787802 LXWLNSGWVATMLJ-DEOSSOPVSA-N 453.470 1.726 0 50 JDAA O=C(NC[C@@H]1CCCO1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 13614679 XYFRHMQZHIUSRR-RXVVDRJESA-N 493.607 1.046 0 50 JDAA COc1ccccc1NC(=O)[C@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 229966503 DBSJOFBBECDESI-WRFFBRNVSA-N 450.488 1.535 0 50 JDAA Cn1cnc(C(=O)N2CCCNC(=O)[C@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CC2)c2ccccc24)c1 1875242254 PLVAHECDULOCHY-SXMMONRFSA-N 462.554 1.109 0 50 JDAA C[C@H](Oc1ccc(CO)cc1)c1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875356703 VKKBIIPWDOZNQE-QKKBWIMNSA-N 461.478 1.661 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(Cc5ccc(F)cc5F)COC4)ccc3C2=O)C(=O)N1 2325901749 WGZGQOUSLKSSGT-LJQANCHMSA-N 484.459 1.859 0 50 JDAA Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1 8626846 BHQRCFPZYISVMF-SFHVURJKSA-N 462.528 1.957 0 50 JDAA in-vitro COc1cccc(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c1 20905934 BHDZRKCMKMCATA-UHFFFAOYSA-N 465.554 1.940 0 50 JDAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C)c(Cl)c3C)[C@H]2SC1 36007467 QBYLKYAIZJNCJE-SIXIKZCJSA-N 456.908 1.016 0 50 JDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NC[C@@H]1CCCO1 245256778 SPZMRXFGXOOHEM-BQFCYCMXSA-N 472.007 1.836 0 50 JDAA CCOc1ccc(C(=O)N2CCN([C@H]3CCCN(C(=O)[C@@H]4CCN(C)[C@@H]4C)C3)C(=O)C2)cn1 1775997969 WRDPUMFXXTWWOR-YZGWKJHDSA-N 457.575 1.096 0 50 JDAA C[C@@H](Oc1ccc(CO)cc1)c1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875356704 VKKBIIPWDOZNQE-SPLOXXLWSA-N 461.478 1.661 0 50 JDAA Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)ccc1N1CCNCC1 2325896680 DJYBQXFAZQYXFQ-OAQYLSRUSA-N 461.522 1.418 0 50 JDAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)c1ccc3cc[nH]c3c1)CC2 14999784 YDNIWHLNJZAZRS-UHFFFAOYSA-N 494.548 1.526 0 50 JDAA CC[C@@H](c1ccc(F)cc1)n1cc(CCN2CCN(C(=O)C3=NO[C@@H]4COC[C@H]34)CC2)nn1 1875338511 ZWTOUVCZPGSEHV-PCCBWWKXSA-N 456.522 1.505 0 50 JDAA CN(C)C[C@H](O)CN(C)c1ccc2cc(S(=O)(=O)N3CC[C@]4(CCCCO4)C3)ccc2n1 1875343076 PGFOKNFZEIYXFH-WMZHIEFXSA-N 462.616 1.927 0 50 JDAA CS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)c1 1875355149 BGFYJHHNBMCAOL-IBGZPJMESA-N 465.491 1.099 0 50 JDAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](Cc3ccccc3)C(N)=O)CCC(=O)N2)cc1OC 12217394 LYUDJGAPJALKQD-UQBPGWFLSA-N 453.539 1.888 0 50 JDAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(C)nn(-c4ccccc4)c3C)[C@@H]2SC1 13640259 QMBKXIAIQDNNQO-UTKZUKDTSA-N 470.507 1.404 0 50 JDAA COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Br)cc3)CC2)cc1 55153206 IKKIBJIJWZYEDA-UHFFFAOYSA-N 489.370 1.970 0 50 JDAA Cn1cnnc1SCC(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1940193754 YUKPDNMKXQDYSH-GOSISDBHSA-N 458.588 1.326 0 50 JDAA O=C(Cc1ccccn1)N1CCCN(C(=O)[C@@H]2C[C@H](O)CN2C(=O)c2ccc(F)cc2)CC1 2325702304 YJFQSYKIDMCARK-SFTDATJTSA-N 454.502 1.100 0 50 JDAA COC(=O)C1(O)CCN(Cc2ccc(OCc3cccc(-c4nn[nH]n4)c3)c(OC)c2)CC1 2325875699 ZTADNJQPPOJCJK-UHFFFAOYSA-N 453.499 1.954 0 50 JDAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)c1 1118045 UBADXYCONZJZDO-UHFFFAOYSA-N 450.469 1.673 0 50 JDAA O=C1Nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)[C@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 100883810 NZXNUNXDGNFOQU-LJQANCHMSA-N 480.424 1.273 0 50 JDAA CCCCCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 252535974 HIPCFDOXSJAFBS-BFMVXSJESA-N 450.561 1.387 0 50 JDAA COc1ccc([C@@H](CC(=O)NC[C@@H](O)CN2CCOCC2)c2cc3c(cc2O)OCO3)cc1 824654066 GANPFIHRMAUNAK-IEBWSBKVSA-N 458.511 1.461 0 50 JDAA biogenic COc1ccc(OC[C@@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629423 PFYZDSPKSNSCKK-AWEZNQCLSA-N 455.471 1.087 0 50 JDAA Cn1c(=O)c2c(nc(N3CCN(C(=O)c4cccs4)CC3)n2Cc2ccccc2)n(C)c1=O 8775424 GCOOIRQAHIFKNK-UHFFFAOYSA-N 464.551 1.506 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2cnn(C)c2C)CC(=O)N(CCc2ccccc2)C1 14538665 QRSJTETXNYIEHK-HSZRJFAPSA-N 455.603 1.869 0 50 JDAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc(NC(C)=O)c2c(c1)ncn2Cc1ccc(F)cc1 14996810 JIGWLPXMDZKGBB-HXUWFJFHSA-N 481.484 1.686 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@@H](C)[C@H]4[C@]34C=C[C@H]2O4)CC1 257372963 XOYYBFLPFJVFEL-HFSNBLDWSA-N 483.521 1.381 0 50 JDAA biogenic O=C(CN1C(=O)N[C@@](c2cccs2)(C2CC2)C1=O)N[C@H](Cc1ccccc1)C(=O)NC1CC1 1875345985 OUGBAXCRFPJNCH-HOYKHHGWSA-N 466.563 1.911 0 50 JDAA COc1c(F)cc(CC(=O)N2CC3(CCOCC3)[C@H]2c2cnn(C)c2)cc1S(N)(=O)=O 1875391931 AJYKOABFJGHGRS-LJQANCHMSA-N 452.508 1.138 0 50 JDAA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)n(C)c2n1 12445451 PBOBJPSQJJIRLP-UHFFFAOYSA-N 463.538 1.389 0 50 JDAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc3c(c2)OCO3)CC1=O 14533595 CNLYHEJCJPPWFF-HXUWFJFHSA-N 484.505 1.857 0 50 JDAA COCC1=C(C(=O)OC)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 16029324 QBENIHQTLQZUCY-XMMPIXPASA-N 450.447 1.894 0 50 JDAA biogenic Cn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)c(Cl)c3)CC2)cn1 36007478 GVFHDPKTTOHZSV-UHFFFAOYSA-N 463.894 1.620 0 50 JDAA COc1ncccc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325898033 PYJABTVHHFBDJH-QGZVFWFLSA-N 494.508 1.505 0 50 JDAA CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 4197169 MCNDXHUCUBQXOS-LJQANCHMSA-N 451.570 1.277 0 50 JDAA CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 15919222 IYOTWVBNZVDGPO-UHFFFAOYSA-N 466.585 1.723 0 50 JDAA Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O 95080248 MHHFXMZMCYWCJQ-UHFFFAOYSA-N 483.237 1.944 0 50 JDAA O=C(CCN1CCCC1=O)NCCNC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)cs2)C1 1875334382 LZCYBKHXTLMLCT-AWEZNQCLSA-N 454.980 1.499 0 50 JDAA O=C1C[C@@H](Cc2ccc(C(=O)N3CCOC[C@@H]3c3ncn(Cc4ccccc4)n3)cc2)C(=O)N1 2325878136 FYDPYYFIYYLWGN-NHCUHLMSSA-N 459.506 1.745 0 50 JDAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc(=O)[nH]c1)C2 14746682 DOPCHPOVVVHFNB-UHFFFAOYSA-N 460.538 1.752 0 50 JDAA CCOC(=O)[C@@H]1CCCCN1C(=O)COc1ccc(N2CCN(c3ccccn3)CC2)nn1 14988243 DGKTYVUKUYIUOY-SFHVURJKSA-N 454.531 1.521 0 50 JDAA C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 252445419 UBYOSQJNZNZWJP-UZLBHIALSA-N 459.568 1.990 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253497396 MZXXWNWABKHVLS-CUUWFGFTSA-N 482.438 1.057 0 50 JDAA C[C@]12CC[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253596716 VFUIRAVTUVCQTF-LVPMWLSZSA-N 466.571 1.876 0 50 JDAA CCn1cc(CC(=O)N2CC[C@@](Cc3cn(-c4ccnc5ccccc45)nn3)(C(=O)O)C2)nn1 1875355764 PQMDPTWDAKYBPK-QHCPKHFHSA-N 460.498 1.515 0 50 JDAA N=c1[nH]c2cc(C(=O)N3CC[C@H]4CC[C@H](NC(=O)C[C@H]5CCC(=O)NC5=O)[C@H]3C4)ccc2o1 1875361611 WTGBWSVOSVDYJI-LNCBFAARSA-N 453.499 1.183 0 50 JDAA COc1nn(C)c(Br)c1C(=O)N[C@@H]1CC[C@H](NC(=O)COCc2ncc(C)o2)C1 2325838831 ADYKRSZPZIGUEY-NWDGAFQWSA-N 470.324 1.472 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4cc5ccccc5c(=O)o4)cc3C2=O)C(=O)N1 2325895271 QAMKAXCPDPKUNP-LJQANCHMSA-N 487.468 1.557 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2cn(C)nc2C)CC(=O)N(CCc2ccccc2)C1 14744460 GMEYZYRLFLYXJW-HSZRJFAPSA-N 455.603 1.869 0 50 JDAA COC(=O)CC[C@H](NC(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C2CCCC2)C1=O)C(=O)OC 15070151 NNDZWRFXWKRLMY-DFBJGRDBSA-N 488.537 1.636 0 50 JDAA CCN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@@H]2c1ccccc1 238900809 KDGIJHBFUTXCFV-QANWUKQVSA-N 458.518 1.762 0 50 JDAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NCCN3CCOCC3)c2n1C 299790636 AYFZSMCFGWHMQB-UHFFFAOYSA-N 466.608 1.052 0 50 JDAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 745883483 HJVOHMPWPHTSAI-UHFFFAOYSA-N 472.479 1.152 0 50 JDAA C[C@H](O)[C@@H](NC(=O)C1CCCC1)C(=O)NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1 1298917213 FLDBMRNZHTVKLL-HNAYVOBHSA-N 456.543 1.728 0 50 JDAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)c1cnc[nH]1)CCCNC(=O)[C@@H](C)NC2=O 1704340246 RFLYKIHVQXZJPF-QGZVFWFLSA-N 494.556 1.059 0 50 JDAA CC(C)[C@H]1CN(CCc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CCS1 1875355599 ALEIZYFUQRZASN-LEWJYISDSA-N 482.610 1.644 0 50 JDAA Cn1ncc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1C(F)F 2325895311 WVPJGHKSUKKYOP-HNNXBMFYSA-N 473.436 1.122 0 50 JDAA CCc1nn(C)cc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897883 LMTBNAXHYJNDQP-SFHVURJKSA-N 495.540 1.398 0 50 JDAA Cn1nccc1[C@H]1CCCN(C(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325897922 MQMILJSTDPFNGX-LIRRHRJNSA-N 450.499 1.593 0 50 JDAA CNC(=O)c1ccc(NC(=O)Nc2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)cc1 2325899779 WYOHPSZHKZYOLZ-UHFFFAOYSA-N 488.551 1.975 0 50 JDAA CCn1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)c(C(=O)NCC(C)C)n1 2806446 NTFZTFFIPQZFRZ-HNNXBMFYSA-N 465.580 1.062 0 50 JDAA COc1ccc(CN2CCC(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1OC 409413233 FRVZQQRFDLERDT-HXUWFJFHSA-N 466.538 1.925 0 50 JDAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)NCCNc1ncccn1 1857526884 IDPGBHOELAHMSR-MRXNPFEDSA-N 474.477 1.669 0 50 JDAA O=C([C@H](CNS(=O)(=O)c1cncc(Br)c1)Cc1cccc(F)c1)N1CCOCC1 1875328694 HXKLPBRLHMAXAZ-HNNXBMFYSA-N 486.363 1.979 0 50 JDAA C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 1875390184 QIIPVUKHEQPGDR-JFIYKMOQSA-N 463.556 1.221 0 50 JDAA COc1ccc(S(=O)(=O)N[C@H](C(=O)N(C)CCC2CCN(c3ccncc3)CC2)[C@@H](C)O)cc1 2325849083 FRGPMHYDNNYXCR-JPYJTQIMSA-N 490.626 1.883 0 50 JDAA Cc1ccc(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897444 XKBHZLJMAONQID-LJQANCHMSA-N 477.521 1.342 0 50 JDAA C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1 116099733 AMCGLRWKUQPNKD-MRXNPFEDSA-N 451.545 1.903 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253531042 ZYQZCOGCBDIUDK-LCNLMQJVSA-N 475.450 1.697 0 50 JDAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)CN1C(=O)c3ccccc3C1=O)C2 299785996 LNNSZXFENWVZGY-UHFFFAOYSA-N 475.530 1.957 0 50 JDAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)NCCc3cnn(-c4ccccc4)c3)C2=O)C(=O)N1 2325899229 WFEIYSQSWSKKMW-FQEVSTJZSA-N 493.545 1.154 0 50 JDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 100586839 VXYUJQABEFUDES-BAMDZGJYSA-N 465.575 1.953 0 50 JDAA COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 238950851 ZYSOJQMXEAXESM-OWQURJOFSA-N 457.533 1.478 0 50 JDAA CCC[C@@H]1C[C@@H]1C(=O)N1CCc2c(C(=O)OC)c(OCCN3CCOCC3)cc(=O)n2CC1 1616103697 IBKZMHAARMXFRV-MSOLQXFVSA-N 461.559 1.167 0 50 JDAA CC(C)(CNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)N1CCOCC1 1857526848 AYVFWZSCAJUVSN-GOSISDBHSA-N 494.548 1.878 0 50 JDAA COC(=O)c1cc(C)nc(N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)n1 1875241455 DGTTYIDLZWZEJW-LJQANCHMSA-N 453.543 1.968 0 50 JDAA O=C(N[C@@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccc2)c1)c1cc2c(=O)[nH]ccn2n1 1875361274 RFZKABWBFPEMIT-OKZBNKHCSA-N 457.494 1.631 0 50 JDAA CCOC(=O)[C@H]1[C@H](NC(=O)c2ccc3c(=O)n(CC)c(O)nc3c2)CCN1C(=O)OC(C)(C)C 2325864175 IGPWMNAFAWKBTG-NVXWUHKLSA-N 474.514 1.793 0 50 JDAA Cc1cccc2c(C(=O)NCCCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cnn12 2325895716 HMPVYBMLJRTAQT-HXUWFJFHSA-N 473.489 1.407 0 50 JDAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3nccn3C)CC2)(c2ccccc2C)C1=O 11789908 NMVZJQLKPPCQDY-AREMUKBSSA-N 481.597 1.496 0 50 JDAA C[C@@]1(c2cccc(CNS(=O)(=O)C[C@H]3CCC4(CCOCC4)CO3)c2)NC(=O)NC1=O 1186365759 AMRFAVGIHYJDFN-XLIONFOSSA-N 451.545 1.136 0 50 JDAA CCS(=O)(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CSCCS2)CC1 1297746214 DRUMPZANCAXZDN-INIZCTEOSA-N 488.705 1.271 0 50 JDAA Cc1cc(Br)ccc1NC(=O)CN(C)[C@H]1CC(=O)N([C@H](C(=O)O)C(C)C)C1=O 2325722938 KWKXYIQTDGCSGI-YOEHRIQHSA-N 454.321 1.865 0 50 JDAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)c1ccnc(Cl)c1)CC2 12196339 DPZDOKPFVLLSDD-UHFFFAOYSA-N 462.934 1.712 0 50 JDAA COC(=O)c1sccc1S(=O)(=O)N1CCC[C@H](n2cc(C(=O)NCC(C)C)nn2)C1 12218911 IRCDMAXJJKYZFZ-ZDUSSCGKSA-N 455.562 1.538 0 50 JDAA COc1ccc(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)c(OC)c1OC 19836033 ZILZJACSGFMXHU-UHFFFAOYSA-N 455.515 1.928 0 50 JDAA 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Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CCc2ccccc2)n(C)c1=O 20292002 CSQUSVMYYLBCEA-UHFFFAOYSA-N 472.593 1.994 0 50 JDAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1O 238923830 PJLYTVQEDZKMFE-IMBWXPCOSA-N 458.517 1.700 0 50 JDAA Cc1ccc2c(c1)OCCCn1cc(nn1)Cn1cccc(c1=O)C(=O)N1CCC[C@@H](C1)NC2=O 1704318022 NGDGZYCKNNXZTL-SFHVURJKSA-N 476.537 1.614 0 50 JDAA CCCNC(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1704326355 ABLQSQYHDUIDMW-UGKGYDQZSA-N 482.537 1.685 0 50 JDAA C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)c3ccccc3C2)n1CCCC(=O)NC1CC1 1751230095 WQYAKZZZMJOFEY-INIZCTEOSA-N 475.619 1.404 0 50 JDAA CC(=O)OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524756 ZYQZCOGCBDIUDK-ZADIZFFCSA-N 475.450 1.697 0 50 JDAA C[C@@H](O)c1ccc(OCc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875355696 NPSYYICJJIYPNG-SZNDQCEHSA-N 461.478 1.661 0 50 JDAA CC(C)(C)OC(=O)NC(C)(C)c1cn(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 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XAPDZJZXRRIXKE-MRXNPFEDSA-N 469.538 1.795 0 50 JDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 239339074 LQUOFIYDQCWQOO-QZNHQWIBSA-N 450.241 1.714 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)Cc1ccccc1F)CC2 12168069 DNORIOZOHXPFQP-IBGZPJMESA-N 485.512 1.401 0 50 JDAA COc1ccc(F)c(CNc2cc(C(=O)NCCNC(C)=O)cc(S(=O)(=O)N(C)C)c2)c1 14536633 CAOZNYRTJLQGQO-UHFFFAOYSA-N 466.535 1.563 0 50 JDAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)C3=NNC(=O)CC3)C2)c1 14543020 BCZWIURTJUEWTE-JOCHJYFZSA-N 478.549 1.760 0 50 JDAA O=C(N/N=C(\c1nc2cc(Cl)ccc2[nH]c1=O)[C@H](O)[C@H](O)CO)c1ccc(Cl)cc1 15775246 XKPVKOJDGZSYQS-MPJOEBJWSA-N 451.266 1.078 0 50 JDAA CN(Cc1ccc(C(F)(F)F)cc1)c1nnc([C@H]2CCC(=O)N2)n1CCC[C@@H]1NC(=O)NC1=O 1314726857 NGSVZVQINSFQFL-CABCVRRESA-N 479.463 1.873 0 50 JDAA C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N1CC[C@@H](N(CCO)C(=O)OC(C)(C)C)C1 1875325260 KJURYQMKVAZBSV-NZQKXSOJSA-N 490.645 1.827 0 50 JDAA CC(C)[C@H](C(=O)N(C)Cc1nnc2c(=O)[nH]ccn12)S(=O)(=O)c1ccc(Br)cc1 1875341527 WNSSVOHISPVASU-OAHLLOKOSA-N 482.360 1.637 0 50 JDAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(CC(=O)O)CC1=O 2356140218 YXBNPJVONWNDCB-SANMLTNESA-N 486.613 1.506 0 50 JDAA Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)c1ccc3cc[nH]c3c1)C2 14754120 BVYGEQGXUWRXJM-UHFFFAOYSA-N 450.543 1.552 0 50 JDAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)c1cnsn1)CC2 15001636 OZSRUDDXWGDOOW-UHFFFAOYSA-N 460.537 1.868 0 50 JDAA CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 252694518 LSNUOLLEUCBRTQ-NBOOPKSLSA-N 485.578 1.893 0 50 JDAA biogenic O=C1NCCCN(Cc2ccc(O)nc2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875241956 IAKPAWBTEWGMNU-HEKZAOSPSA-N 461.566 1.836 0 50 JDAA CCn1cnnc1CNC(=O)c1cc(S(=O)(=O)NC(=O)CCc2nc3ccccc3s2)ccn1 1875342579 YHYNGMMGUMWGJA-UHFFFAOYSA-N 499.578 1.670 0 50 JDAA COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1 4058256 PJYJRUVKJNTGOH-UHFFFAOYSA-N 451.520 1.812 0 50 JDAA Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)c1cccc(N3CCCC3=O)c1)C2 14754337 YGYFHWKZJRUXMM-UHFFFAOYSA-N 494.596 1.198 0 50 JDAA CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc2c(=O)n(CC)c(O)nc2c1 2325864697 XFECXWOYFACTGM-RDJZCZTQSA-N 474.514 1.650 0 50 JDAA O=C1CC[C@H](N2Cc3cc(CNS(=O)(=O)c4ccc(F)c5occc45)ccc3C2=O)C(=O)N1 2325887254 ZOGMKZURLIXZQQ-KRWDZBQOSA-N 471.466 1.811 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(C(=O)NCc4cccc5c4OCCCO5)cc3C2=O)C(=O)N1 2325897711 FSXOIEOIGBHQPJ-KRWDZBQOSA-N 463.446 1.179 0 50 JDAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cnn(C)c4C)[C@@H]3SC2)s1 2739427 LTEUZDWXOZBEIG-ABAIWWIYSA-N 466.570 1.033 0 50 JDAA Cc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)c(=O)n(-c2ccccc2)n1C 2985140 NXWIYACKYHHXHV-UHFFFAOYSA-N 465.495 1.889 0 50 JDAA COc1ccc(OC)c(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)c1 12445469 DZZJPQWRWCQQGK-UHFFFAOYSA-N 495.536 1.686 0 50 JDAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 252693306 BWMVPJNRGUQRFV-YDXGMGJSSA-N 483.908 1.679 0 50 JDAA biogenic COc1cc(C(C)=O)ccc1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 334161489 ZUEZPBIQTMALFY-HPAIXVDQSA-N 496.465 1.360 0 50 JDAA CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@H]1c1cc(OC)c(OC)c(OC)c1 2492181 XSRUHMMAYYBYET-YGRLFVJLSA-N 478.523 1.892 0 50 JDAA Cc1c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cnn1C 2803591 ZLTGBFQOAVOULY-UHFFFAOYSA-N 469.408 1.248 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)C2=C(C)OCCO2)C1 14541831 QOVKXWACWHHZCR-NRFANRHFSA-N 473.570 1.432 0 50 JDAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)CCC(=O)N2)c1 14966308 HCVYSJGWQIKGEG-BVZFJXPGSA-N 475.561 1.903 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2Cc1cccc(Br)c1 19879180 FWVZAMXXASBZMT-UHFFFAOYSA-N 480.388 1.658 0 50 JDAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)C2)cn1 20045263 OVTVJNSQXYZFGM-GOSISDBHSA-N 466.007 1.819 0 50 JDAA COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@H]4[C@@H]3C2=O)c1 226898692 ZUXBWOKXELQEJF-TXPKVOOTSA-N 496.497 1.968 0 50 JDAA O=C(Cn1cnc(Br)n1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 1473039046 RRSURADSNPKKEC-UHFFFAOYSA-N 454.759 1.289 0 50 JDAA CC(=O)N1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772701907 NOIFIOCGIIYEME-ZEQRLZLVSA-N 479.533 1.892 0 50 JDAA O=C1CN(C(=O)[C@H]2Cc3ccccc3CN2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857690398 APUKCRHXRXPZIY-HXUWFJFHSA-N 470.957 1.512 0 50 JDAA Cc1nnnn1-c1ccc(CC(=O)N2CCCCN3CCCC[C@H]3CC(=O)NCCC2)cc1 2100532847 DWMSAYSXFZOJEA-QFIPXVFZSA-N 453.591 1.887 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4ccc(N5CCOCC5)cn4)cc3C2=O)C(=O)N1 2325886860 LYLPSNMXMVZISQ-IBGZPJMESA-N 478.509 1.001 0 50 JDAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]3OCCO[C@@H]32)cc1 6552831 CPULNQMJNJUZPL-PMACEKPBSA-N 452.554 1.698 0 50 JDAA COc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(OC)c4)CC(=O)N(C)C3=O)CC2=O)c1 11786976 RFMHNCVPDISYLU-VWLOTQADSA-N 465.506 1.596 0 50 JDAA CN1CCCCC[C@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccncc2)C1 14538619 MCNBKBVNLILQFV-GOTSBHOMSA-N 458.603 1.939 0 50 JDAA O=C(NC1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCc3nncn3C2)CC1)c1ccnn1C1CCC1 2325849080 DNIGHCVBMCEUAW-UWJYYQICSA-N 494.600 1.174 0 50 JDAA Cc1ccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325895463 AUSRPEGEDWFCDR-LJQANCHMSA-N 476.489 1.084 0 50 JDAA O=C(N/N=C(\c1nc2cc(Cl)ccc2[nH]c1=O)[C@@H](O)[C@H](O)CO)c1ccccc1Cl 15775281 ZCIHLENEVIRWRB-XRIAWKCESA-N 451.266 1.078 0 50 JDAA Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C 19831433 FCLKAPCJGRSOEQ-UHFFFAOYSA-N 462.547 1.504 0 50 JDAA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)C2=O 248336457 OKDJNVYUORJUBO-ZMPRRUGASA-N 465.572 1.932 0 50 JDAA Cc1c(C(=O)N2CCC(n3cc(C(C)(C)NS(C)(=O)=O)nn3)CC2)c2ccccc2n(C)c1=O 1875360025 WSFMVAAYUJNCBB-UHFFFAOYSA-N 486.598 1.700 0 50 JDAA COc1ccc(OC[C@H](O)Cn2c(NCc3ccc(C)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 637852 HJFWGMKPAYRIOI-QGZVFWFLSA-N 465.510 1.792 0 50 JDAA CCOC(C)(C)Cn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1728732446 TVBCPANVVWSQIK-SFHVURJKSA-N 467.640 1.720 0 50 JDAA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)n(C)c2n1 12445509 ZQGBYYHADMGBER-UHFFFAOYSA-N 493.520 1.440 0 50 JDAA COCCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2COC)CC1 14994000 IQNWNSDPYCHJKH-UHFFFAOYSA-N 462.554 1.979 0 50 JDAA C[C@]1(C2CCN(C(=O)/C=C/c3ccc(F)cc3F)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20601767 YMJZYCSRBDOSSC-ISTCRNMPSA-N 476.524 1.859 0 50 JDAA COC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090445 ZFHHKTWTEFFGNJ-KRWDZBQOSA-N 484.509 1.396 0 50 JDAA CCN1CCC(CCn2c(-c3cnccn3)nnc2N2CCC(CNS(C)(=O)=O)CC2)CC1 1695818860 UBLILYCLQSQLEX-UHFFFAOYSA-N 476.651 1.623 0 50 JDAA CN1CCNC(=O)C[C@H]2CN(CC3CCCCC3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 1704321327 JCRHZYYNCMGZJE-SIKLNZKXSA-N 481.601 1.133 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)Nc4cccc5c4CCO5)cc3C2=O)C(=O)N1 2325895465 AVKULBCNPDHPGV-LJQANCHMSA-N 476.489 1.777 0 50 JDAA O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1nnc(O)c2ccccc12 745883493 IJYFMJUASJDUNX-UHFFFAOYSA-N 490.925 1.679 0 50 JDAA NC(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccsc1C(=O)NC[C@H]1CCCCN1)CC2 1875305733 ZURMSSBZJMKQDZ-QGZVFWFLSA-N 462.597 1.466 0 50 JDAA Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)n1 632442 ZYMNPLSRHWEBFE-ZDUSSCGKSA-N 479.324 1.973 0 50 JDAA Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O 1108580 OFNUFGTUIHINDG-UHFFFAOYSA-N 467.569 1.421 0 50 JDAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC(C(=O)N5CCOCC5)CC4)c3C2=O)n1 11782920 SRKMPZHOMSCERT-UHFFFAOYSA-N 465.554 1.871 0 50 JDAA COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1n[nH]c3c1CCC3)CC2 11784565 PVPJDLPFCVYPMV-UHFFFAOYSA-N 491.548 1.952 0 50 JDAA COC(=O)[C@@H](C)NC(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC(C)C)c1=O 12451091 LVUKVXSWTGEXDB-MRXNPFEDSA-N 457.527 1.972 0 50 JDAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 72119311 NIJDYJSMKKMTJM-UHFFFAOYSA-N 457.478 1.843 0 50 JDAA O=C1CC(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@H]2CCN(Cc3ccccc3)C2)CC(=O)N1 2325877658 WPBVVLIEDSPTCU-UWUFEASWSA-N 474.561 1.460 0 50 JDAA O=C(N[C@H]1CCCC12CCN(C(=O)c1cccc3c1CNC3=O)CC2)c1cnc2[nH]nnc2c1 2325895007 LUTXENUPYXKCQZ-IBGZPJMESA-N 459.510 1.801 0 50 JDAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)NCCc3cnn(-c4ccccc4)c3)C2=O)C(=O)N1 2325899230 WFEIYSQSWSKKMW-HXUWFJFHSA-N 493.545 1.154 0 50 JDAA COc1ccc(OC[C@H](O)Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629503 VWUYRLHHPQOASH-QGZVFWFLSA-N 465.510 1.494 0 50 JDAA NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1 9972627 OORDBVWRXUSFBP-NRFANRHFSA-N 481.597 1.247 0 50 JDAA CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)CC1 20513185 ICSIFPVCXXTXRK-UHFFFAOYSA-N 454.531 1.065 0 50 JDAA CCC[C@@H]1C[C@H](C(=O)N[C@]2([C@H](C)OC(C)=O)O[C@H](SC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)N(C)C1 239038375 DARVXQDVSMWTSV-WZNVRCSCSA-N 560.666 1.385 0 50 JDAA biogenic C[C@@H](C(=O)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1)N1CCOCC1 299762741 YSZLSBHNDCZDPR-NRFANRHFSA-N 465.598 1.846 0 50 JDAA Cn1cc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c(=O)n(C)c1=O 1857702955 JUNFSNUOJHXFRR-HXUWFJFHSA-N 490.626 1.345 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COc1ccc(Br)cc1 1511363 VZBFYFAEVWODQT-VIFPVBQESA-N 474.109 1.388 0 50 JDAA COCc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)s1 14531480 KCTZHHHVZZVCMW-UHFFFAOYSA-N 493.589 1.910 0 50 JDAA C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@@H]12 240122328 VVLQAWVMYCIJLY-FVNAFJSXSA-N 457.533 1.778 0 50 JDAA CC(=O)N1C[C@@H](C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)Oc2ccccc21 733654449 UHVUEVZCFYIEPQ-VXKWHMMOSA-N 451.479 1.454 0 50 JDAA Cn1cnc(CCNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)n3ccccc3nc2=O)n1 1857526920 NYBCLKASHXVDCC-OAHLLOKOSA-N 462.466 1.138 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)Cn1cc3ccccc3n1)CCCC(=O)NCCO2 1857698782 HZSAXXPZUZLCCQ-UHFFFAOYSA-N 463.538 1.892 0 50 JDAA O=C(C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N1CCC(c2ccccc2)CC1 1875329442 WNYRPFPAIRFXEJ-HSZRJFAPSA-N 463.534 1.903 0 50 JDAA O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 2842913 OCEVWMFKJJNQBH-SFHVURJKSA-N 481.505 1.322 0 50 JDAA CC(=O)Nc1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 9427175 OXMMPZPFRBEUSB-UHFFFAOYSA-N 473.559 1.234 0 50 JDAA CCN(CC)S(=O)(=O)c1ccc(CN2CCC(=O)N(CCC(=O)N3CCN(C)CC3)C2=O)s1 1875322130 JEARHUMGPUQWEX-UHFFFAOYSA-N 499.659 1.097 0 50 JDAA COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)C(C)C)C[C@@H]1NC2=O 2356160986 AWUKIFRNJZDLDU-MBSDFSHPSA-N 497.548 1.757 0 50 JDAA CC(C)CN1C[C@H](C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)CC1=O 14533200 VATPBIUMQVBOTQ-OAQYLSRUSA-N 493.608 1.793 0 50 JDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)N3CCOCC3)CC2)cc1 245256327 OXKZZSIWFGOWKK-BZSNNMDCSA-N 467.588 1.143 0 50 JDAA O=C(O)[C@H]1CCN(S(=O)(=O)c2cc(Cl)c(I)s2)C[C@@H]1C(=O)O 1875336442 DHAWLTWPJQAIEZ-WDSKDSINSA-N 479.701 1.802 0 50 JDAA O=C(Cn1c(=O)nc(O)c2ccccc21)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1 2325826307 XSQQIIIASRLTIF-KRWDZBQOSA-N 468.535 1.486 0 50 JDAA Cc1cc(C)nc(N2CCC(C(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2)n1 888088600 HXHFNXQJVRZHTK-CTNGQTDRSA-N 450.587 1.707 0 50 JDAA COc1cc(S(=O)(=O)N[C@H]2CCc3nnnn3CC2)cnc1N1CC[C@H](c2ccc(F)cc2)C1 2325823475 UNSIBEURDACKEF-WMZOPIPTSA-N 487.561 1.893 0 50 JDAA CC[C@H](C)[C@H](C(=O)N1CCC[C@H](n2cc(CCNC(N)=O)nn2)C1)N1C(=O)c2ccccc2C1=O 2325849066 BZMILWHUNBOJOG-RIFZZMRRSA-N 481.557 1.363 0 50 JDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCCC[C@H]4c4cccnc4)cccc3C2=O)C(=O)N1 2325896638 CAADHCCUIQSCSW-VQTJNVASSA-N 462.506 1.975 0 50 JDAA Cn1ccnc1CN1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356133872 JCDMRFWRBTXEHP-JDRJUVJTSA-N 462.598 1.859 0 50 JDAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12212742 QQLCDGZULUGJPK-CPJSRVTESA-N 451.523 1.701 0 50 JDAA O=CN1CCCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1 12431608 BKUVAIGKPUFZDK-HSZRJFAPSA-N 450.539 1.860 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2ccc(O)cc2)cc(C(=O)N2CCC[C@H](C(N)=O)C2)c1 14540568 URBYCMDNTIAOEW-INIZCTEOSA-N 460.556 1.592 0 50 JDAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)N1CCN(CCO)CC1 19838750 FMKKUQOEGNDDAN-AREMUKBSSA-N 480.565 1.074 0 50 JDAA O=C(NC[C@H]1Cc2ccccc2CN1C(=O)c1nnn2ccccc12)c1ccnc2[nH]ncc12 1875360401 HJJFRQMAFGDFHR-QGZVFWFLSA-N 452.478 1.998 0 50 JDAA CC(=O)N1CCCCNC(=O)[C@]2(CCCc3ccccc32)NC(=O)CN(CCC(C)C)C(=O)C1 2356135838 VORVPRUMJHMPAO-AREMUKBSSA-N 470.614 1.968 0 50 JDAA Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3c(Br)cnn3C)C2)cnn1C 2732971 AEXSJAMQILMSPT-CYBMUJFWSA-N 473.397 1.284 0 50 JDAA CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C 8221382 LQGNCUXDDPRDJH-UKTRSHMFSA-N 480.642 1.710 0 50 JDAA biogenic,in-vitro Cc1cc(C)nc(-c2cccc3c2O[C@@H](CNC(=O)CCN(C)[C@H]2CCS(=O)(=O)C2)C3)n1 244659645 HGIHBBMNHIHIOZ-RBUKOAKNSA-N 458.584 1.689 0 50 JDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@H]1CCCO1 245256970 UZEGSOWRYAXHJQ-JFIYKMOQSA-N 455.552 1.322 0 50 JDAA CN1CCC(=O)Nc2cc(C(=O)N3CC(F)(c4cn([C@H](Cc5ccccc5)C(N)=O)nn4)C3)ccc21 2325850583 BUTFFJAYXZYXOS-HXUWFJFHSA-N 491.527 1.646 0 50 JDAA O=C(c1cc(NS(=O)(=O)Cc2ccccc2)cc(C(=O)N2CCOCC2)c1)N1CCOCC1 1058833 SYMHUOPFRCUQJA-UHFFFAOYSA-N 473.551 1.573 0 50 JDAA O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 238882014 BUAUQSRAMCNOPK-KPACCLEDSA-N 479.279 1.401 0 50 JDAA O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]42)c1 239274806 ASCQVDXTCFAZGQ-RKGSWTEASA-N 486.436 1.810 0 50 JDAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](C)O 239415230 UAMJAWAEYVFBSW-FDTGPBLFSA-N 527.618 1.889 0 50 JDAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]1CCC2=O 253596717 VFUIRAVTUVCQTF-SFTRRGPLSA-N 466.571 1.876 0 50 JDAA CC[C@@H](NC(N)=O)C(=O)NC1(c2ccccc2)CN(C(=O)CN(C)C(=O)c2cccs2)C1 1875334462 OYGDLCFERRBEFJ-MRXNPFEDSA-N 457.556 1.121 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)Nc4cnn(C(F)F)c4)cc3C2=O)C(=O)N1 2325895724 HQQYIPLQFXTNKP-OAHLLOKOSA-N 474.424 1.434 0 50 JDAA Cc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12 6716460 VTNCZBXJSGKDLS-SFTDATJTSA-N 468.579 1.357 0 50 JDAA COc1ccccc1CC(=O)N1CC(=O)N(Cc2cnn(C)c2)C[C@H](OCc2ccncc2)C1 14746660 CKADRGQUZDFRKN-QFIPXVFZSA-N 463.538 1.823 0 50 JDAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 238809206 MMTWXUQMLQGAPC-KQRWKONWSA-N 740.928 1.442 0 50 JDAA biogenic,in-vitro Cc1nc(C)c(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)s1 952861987 HPJOPYIYXQFLRJ-WMZOPIPTSA-N 455.544 1.338 0 50 JDAA O=C(N[C@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccc2)c1)c1cc2c(=O)[nH]ccn2n1 1875361272 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CC(C)(C)OC(=O)NC(C)(C)c1cn(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875356885 XURSQSUUMHKMEK-INIZCTEOSA-N 468.514 1.788 0 50 JDAA NS(=O)(=O)c1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4)C(=O)C3)C2=O)c1 2325827597 KWIMMOTUHAECCW-KRWDZBQOSA-N 496.467 1.334 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc3nsnc3c1)CC2 19218161 FDJRFQPQNOTRDQ-IBGZPJMESA-N 497.577 1.698 0 50 JDAA COc1cccc(N2CCN(CCCNC(=O)c3cc(S(N)(=O)=O)ccc3OC)CC2)c1 252497365 QEXXFKYCVPLXCA-UHFFFAOYSA-N 462.572 1.293 0 50 JDAA CC(C)c1ccc(N2C(=O)[C@@H](CC(=O)N3CCN(S(=O)(=O)C(C)C)CC3)N=C2O)cc1 252509996 YZQJDIDGVYVYSQ-GOSISDBHSA-N 450.561 1.712 0 50 JDAA CCn1cc(CC(=O)N2CC[C@](Cc3cn(-c4ccnc5ccccc45)nn3)(C(=O)O)C2)nn1 1875355763 PQMDPTWDAKYBPK-HSZRJFAPSA-N 460.498 1.515 0 50 JDAA CC(C)(C)OC(=O)NCCCCc1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875357041 YVDATMSJZTZTBZ-LJQANCHMSA-N 482.541 1.876 0 50 JDAA Cc1ccc(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1N1CCCS1(=O)=O 2325894771 OMYAGJBNMBVBBO-IBGZPJMESA-N 453.520 1.963 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)c4ccn5ccnc5c4)c3C2=O)C(=O)N1 2325897287 TWOJHIHMVPMXTL-GOSISDBHSA-N 488.504 1.358 0 50 JDAA O=C1C[C@@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)CN1 14540117 PUISODXXOZQJCY-IRLDBZIGSA-N 453.514 1.761 0 50 JDAA Cn1cc(I)c(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)n1 19840567 RDWAJVHVWNRDNV-UHFFFAOYSA-N 480.310 1.959 0 50 JDAA COCCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 20227802 PJOXVPLHZZLJHB-OAHLLOKOSA-N 453.590 1.794 0 50 JDAA C[C@@]1(C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20996574 RUDBSPDRDJTAME-QLWWLHSCSA-N 458.534 1.878 0 50 JDAA O=C1C[C@@H](N2CCCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 100176736 UEMSFHCSFQKZKZ-NHCUHLMSSA-N 482.487 1.937 0 50 JDAA COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CC[C@H](N(C)Cc2cc(O)nc(=N)[nH]2)C1 1875326059 YYOHYNOPNJNFAM-WMZOPIPTSA-N 488.614 1.188 0 50 JDAA COC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(CNC(C)=O)cc1 2325851104 PMOSYCBAUBMVSY-VXKWHMMOSA-N 469.513 1.967 0 50 JDAA COc1ccc(C(=O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1080843 UKIOSYBMCICVJY-UHFFFAOYSA-N 455.515 1.570 0 50 JDAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4nn(C)cc4Cl)[C@H]3SC2)s1 2739500 YBLLSUDFFKHEQK-IINYFYTJSA-N 486.988 1.378 0 50 JDAA COc1ccc(OC)c(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2)c1 9434693 BSDKKBGMGOGDKQ-UHFFFAOYSA-N 461.540 1.623 0 50 JDAA COC(=O)c1c(OCC[C@@H]2CCCN2C)cc(=O)n2c1CCN(C(=O)c1cn3ccccc3n1)CC2 12151012 MQNKAUXCAVGYMQ-SFHVURJKSA-N 493.564 1.844 0 50 JDAA COC(=O)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 239275109 BEZAXXGEQDFDEO-UQFQDWDZSA-N 456.454 1.957 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(CNS(=O)(=O)c4ccc(F)c5occc45)ccc3C2=O)C(=O)N1 2325887255 ZOGMKZURLIXZQQ-QGZVFWFLSA-N 471.466 1.811 0 50 JDAA CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)Cn2cncn2)CC1=O 14533574 SOUZQCXHAHAOBV-KRWDZBQOSA-N 455.437 1.841 0 50 JDAA CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 22797707 PYHACPXOMIPRQC-HXUWFJFHSA-N 450.495 1.823 0 50 JDAA O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 55556988 RFMPAOPGGSXPGP-UHFFFAOYSA-N 462.547 1.607 0 50 JDAA CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)CC1 170624504 VBQVZVWZYFCRTE-UHFFFAOYSA-N 475.347 1.211 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(C(=O)N4CCNC[C@H]4c4cccc(F)c4)cc3C2=O)C(=O)N1 2325896567 ACUVTIQKTHUFNB-PMACEKPBSA-N 450.470 1.373 0 50 JDAA O=C(CNC(=O)OCc1ccccc1)NCC(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1 8680294 CHYJSQZTJQBUSI-HXUWFJFHSA-N 453.495 1.763 0 50 JDAA COC(=O)c1ccc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc1 20997322 JYWYQNGNHDXJJT-UHFFFAOYSA-N 463.538 1.861 0 50 JDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC3CCCC3)CC2)cc1 245255464 IMFYXLLNUDNGEG-QAQDUYKDSA-N 451.589 1.955 0 50 JDAA COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CC[C@@H](N(C)Cc2cc(O)nc(=N)[nH]2)C1 1875326056 YYOHYNOPNJNFAM-AEFFLSMTSA-N 488.614 1.188 0 50 JDAA COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1 2396329 WDQMPWLUTRICDE-UHFFFAOYSA-N 450.527 1.869 0 50 JDAA COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 8611159 SOPTZKOINZJGLB-UHFFFAOYSA-N 467.975 1.996 0 50 JDAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1 13686179 BGMXTAFXDDNSTA-OAQYLSRUSA-N 469.973 1.818 0 50 JDAA CC(=O)c1ccc(C(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)CN(C)C)n3CC2)cc1 19740855 LFUFHSDJEXNVQK-HXUWFJFHSA-N 454.575 1.944 0 50 JDAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n(C)c1=O 62734783 WJMWXYFTQYSLQR-UHFFFAOYSA-N 487.564 1.395 0 50 JDAA O=C1CSc2cc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)ccc2N1 1875329670 CHVPJAKNNOGYTL-CQSZACIVSA-N 481.577 1.449 0 50 JDAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)c1sccc1C)CC2 15067651 MIMIYDARADHRHD-UHFFFAOYSA-N 475.567 1.414 0 50 JDAA CN1CCc2ccc(C(=O)N3CCCNC(=O)c4nn(C)c5c4C[C@@H](CC5)N(C)C(=O)CCC3)nc21 1875242342 NTIBPUITHUHWAM-GOSISDBHSA-N 493.612 1.179 0 50 JDAA O=C(CNC(=O)[C@H]1CCC[C@@H]1Cc1ccccc1)NCc1cn(Cc2nc(C(=O)O)co2)nn1 1875355402 JNJVSSYUIUWNNA-AEFFLSMTSA-N 466.498 1.404 0 50 JDAA O=C(O)c1csc(Cn2cc(CO[C@@H]3CCN(C(=O)c4cccc5c[nH]nc45)C3)nn2)n1 1875356998 XKPGVFJCUBNMPD-CQSZACIVSA-N 453.484 1.789 0 50 JDAA C[C@]1(C(=O)N[C@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)CCCCNC1=O 1875389570 SWRJVSWUCPOGJH-DVECYGJZSA-N 458.526 1.670 0 50 JDAA CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)N(CCc2ccc(S(N)(=O)=O)cc2)C1=S 2222938 AYMMGSGARPOIPZ-QGZVFWFLSA-N 464.544 1.472 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(Cc4cnn(-c5ccccc5F)c4)CCN3C2=O)cc1 14541264 BXXLLLNOIXGFPD-JTHBVZDNSA-N 463.513 1.774 0 50 JDAA CN(CCCN1CCOCC1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 23338153 KNUMISIZOHLHAW-HHHXNRCGSA-N 478.593 1.892 0 50 JDAA COc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 241231114 KSEONPXBFJNDRS-MJGOQNOKSA-N 499.655 1.203 0 50 JDAA CCCC(=O)Nc1nc(O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@@H]4[C@H]3OC(=O)CCC)c2n1 256830435 SWTMOFFYOXKQNN-UBRYMTFOSA-N 485.390 1.396 0 50 JDAA CC(C)[C@@H]1CN(CCc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CCS1 1875355602 ALEIZYFUQRZASN-SFTDATJTSA-N 482.610 1.644 0 50 JDAA CN(CCCCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)Cc1cnccn1 2325900050 JBCJCXKZACGOGI-LJQANCHMSA-N 492.536 1.509 0 50 JDAA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O 1648498 APGDTXUMTIZLCJ-MVTJIRQZSA-N 460.523 1.973 0 50 JDAA CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OC[C@H]3CC(=O)N(C)C3)cc(=O)n2CC1 20454962 HVTBROLNBOVXJM-SFHVURJKSA-N 483.565 1.949 0 50 JDAA COc1ccc2cc1OCCN(C(C)=O)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704322345 MMRLOGQTXCYQOQ-OAQYLSRUSA-N 457.531 1.057 0 50 JDAA CC(=O)c1ccc(OCc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)cc1 1875356789 XHAGFKLLDQWMAB-OAQYLSRUSA-N 459.462 1.810 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4Cc5cccnc5N5CCC[C@H]5C4)ccc3C2=O)C(=O)N1 2325895831 KVAJOQUMWKPAJI-AZUAARDMSA-N 459.506 1.467 0 50 JDAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)CCC(=O)N2)c1 14966314 HCVYSJGWQIKGEG-AVRWGWEMSA-N 475.561 1.903 0 50 JDAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1 18706544 SZCHQPZEHGPEBK-UHFFFAOYSA-N 474.583 1.720 0 50 JDAA COc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)cc1OC 226896656 XCAGESCLQNEERK-XYJFISCASA-N 454.460 1.887 0 50 JDAA COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2CC3=C[C@H]4C[C@H](C(=O)O)[C@@]3(O4)C2=O)cc1 239235350 VVFJANWTFGRUSZ-UGCAPWQASA-N 489.488 1.780 0 50 JDAA CC[C@@H](C)[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)n1cc(C(=O)OC)c2n[nH]c(=O)c-2c1 263585751 MAOLXOUQLWUQFC-HCROLABASA-N 479.537 1.858 0 50 JDAA biogenic Cn1ccnc1[C@](O)(CCNC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)C(F)(F)F 916377941 HCVOAAWWJDYOTG-LJQANCHMSA-N 499.519 1.157 0 50 JDAA CN(C)CCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCN(C)C)ccc1-2 1778240 RCZBVMVEKILPTD-UHFFFAOYSA-N 494.683 1.718 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 2819065 KBSBXDPVYYKTQR-ZDUSSCGKSA-N 468.557 1.249 0 50 JDAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(C)nn(-c4ccccc4)c3C)[C@@H]2SC1 13640255 QMBKXIAIQDNNQO-UWJYYQICSA-N 470.507 1.404 0 50 JDAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC[C@@H](O)CO)cnc2n1CCc1ccccc1 14747301 FGIANEXRFFXRKT-UYAOXDASSA-N 482.537 1.948 0 50 JDAA O=C1NCCN(Cc2cccc3ccccc23)[C@H]1CC(=O)N1CCC(N2CCOCC2)CC1 15077856 JYINHLDUPVGAJC-DEOSSOPVSA-N 450.583 1.854 0 50 JDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1nnc2n1CCCC2 1857708027 QEZHCLYTLNJKLJ-ZWKOTPCHSA-N 466.542 1.225 0 50 JDAA NC(=O)c1ccc(C(=O)NCc2ccccc2OCc2cn([C@@H]3CCO[C@@H](CC(=O)O)C3)nn2)nc1 1875355472 KYUHNYDVERPOOT-RTBURBONSA-N 494.508 1.476 0 50 JDAA COc1ncccc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898032 PYJABTVHHFBDJH-KRWDZBQOSA-N 494.508 1.505 0 50 JDAA Cc1c(C(=O)O)cccc1-n1c(=O)c2cc3c(=O)n(-c4cccc(C(=O)O)c4C)c(=O)c3cc2c1=O 13881498 QNSIKWWROXUSKX-UHFFFAOYSA-N 484.420 1.904 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2cccc3c2OCO3)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 14751929 OPXBJKAVBMHOCS-MRXNPFEDSA-N 488.566 1.615 0 50 JDAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)[C@@H](C)n1cncn1)CC2 15007097 OOGBTQXOMPFTNR-GOSISDBHSA-N 479.537 1.884 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3ccccn3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321937 IQVITWZCZQICRI-RDPSFJRHSA-N 495.624 1.767 0 50 JDAA O=C(NCc1ccc(OCCO)cc1)c1cncc(-n2cc(CN3CCCC[C@@H]3C(=O)O)nn2)c1 1875353714 DDRFWAIACHLZKK-JOCHJYFZSA-N 480.525 1.403 0 50 JDAA CC(C)(C(=O)O)n1cc(CO[C@@H]2CCCN(C(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)nn1 1875357157 ZZUWYKPTYPFKLW-GOSISDBHSA-N 484.488 1.604 0 50 JDAA CC12CCN(CC1)C(=O)c1nn(-c3ccccc3)cc1OCC=CCOC[C@@]1(CNCCO1)C(=O)N2 2325894013 JORRGTKXAUIDRF-SANMLTNESA-N 495.580 1.307 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)NCc4cccc5c4OCCCO5)cc3C2=O)C(=O)N1 2325897712 FSXOIEOIGBHQPJ-QGZVFWFLSA-N 463.446 1.179 0 50 JDAA CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325898900 CSPYRCZAHOEXOU-KRWDZBQOSA-N 467.507 1.145 0 50 JDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2cccnc2SC)CC1=O 14532039 OFHHDSXAGXHFLY-KRWDZBQOSA-N 458.540 1.631 0 50 JDAA COc1cccc(CN2CCc3c(C(=O)NCc4nonc4C)c(OC)cc(=O)n3CC2)c1 23128449 QDGRGXVTPFIHQQ-UHFFFAOYSA-N 453.499 1.545 0 50 JDAA CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 53201238 CXBGOBGJHGGWIE-ACSXSLCXSA-N 456.539 1.641 0 50 JDAA biogenic,in-vitro COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccnc1 238950849 ZYSOJQMXEAXESM-CQXVLEBTSA-N 457.533 1.478 0 50 JDAA CO[C@H]1C[C@H](c2nnc(C)o2)N(S(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)C1 1875345711 GZRJJSYMIRBNLL-IINYFYTJSA-N 486.348 1.482 0 50 JDAA Cc1cc(=NC(=O)CSCC(=O)N2CCn3c(nnc3-c3cncc(Br)c3)C2)[nH]o1 1875353313 ZXSKQXATFKFDHY-UHFFFAOYSA-N 492.359 1.535 0 50 JDAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 13330987 MNDUOUICRHXNDY-UHFFFAOYSA-N 483.594 1.738 0 50 JDAA COc1ccc(CC(=O)N2CCC([C@]3(C)NC(=O)N(CCN4CCOCC4)C3=O)CC2)cc1OC 20598541 KBIOZIUFTXNECX-VWLOTQADSA-N 488.585 1.128 0 50 JDAA Cn1nnc(-c2cccc(NC(=O)c3cccc(NC(=O)N[C@H]4CCS(=O)(=O)C4)c3)c2)n1 888088520 DMNQHBGXNBJRRW-KRWDZBQOSA-N 455.500 1.438 0 50 JDAA O=C(O)[C@H](C[C@@H]1CCOC1)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 1875334273 ILXYORLUKMSLOK-JVPBZIDWSA-N 450.488 1.841 0 50 JDAA Cc1[nH]nc2ncc(C(=O)NC[C@H]3C[C@H]4CC[C@H]3N4C(=O)c3ccc4c(c3)C(=O)NC4=O)cc12 1875360978 OLLHHFQLBBOAIA-ZXYWRSMDSA-N 458.478 1.573 0 50 JDAA COCCC(=O)N1CCCOc2cccc(c2)-c2nccn2CCNC(=O)[C@@H](CC(C)C)NC(=O)C1 1940194644 BBDHSCQNSZSFPW-JOCHJYFZSA-N 499.612 1.845 0 50 JDAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4nn(C)cc4Cl)[C@@H]3SC2)s1 2739499 YBLLSUDFFKHEQK-HZMBPMFUSA-N 486.988 1.378 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3csc(C)n3)CC2)(c2ccccc2F)C1=O 14883089 YRYKEZORZVFSJJ-DEOSSOPVSA-N 488.585 1.968 0 50 JDAA CCOc1cccc(CN2CCc3c(C(=O)OC)c(OC[C@@H]4CC(=O)N(C)C4)cc(=O)n3CC2)c1 14969803 GIKFPSCEESZSMO-LJQANCHMSA-N 483.565 1.949 0 50 JDAA Cc1nc(=O)c([C@H](c2cccc(I)c2)c2c(O)nc(C)[nH]c2=O)c(O)[nH]1 15658929 KVHWOGRJJDDFEV-UHFFFAOYSA-N 466.235 1.666 0 50 JDAA COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)c(OC)c1 15821996 VTDKWSFRKQVSCN-UHFFFAOYSA-N 463.556 1.827 0 50 JDAA O=C(NC[C@@H]1COCCO1)c1ccc(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)[nH]c1=O 20996153 ITQDSNHEPLWHSY-ZVUJHCQASA-N 470.614 1.607 0 50 JDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 169616398 LQUOFIYDQCWQOO-GJRWTSMGSA-N 450.241 1.714 0 50 JDAA C[C@@](O)(Cc1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1)c1cccs1 1875356302 SUZLNQRFMJTLIF-HTAPYJJXSA-N 451.508 1.540 0 50 JDAA Cn1ncc(C(=O)NC2CCC(n3cc(CN4C[C@@H](O)CCC4=O)nn3)CC2)c1Cc1ccccc1 1875357981 DVORQJLNNQAMJT-VTLFHKLASA-N 491.596 1.999 0 50 JDAA COCCN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)c2C1=O 11912499 LMBNWDPJAWQPIX-SFHVURJKSA-N 494.548 1.723 0 50 JDAA CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 245325192 CXBGOBGJHGGWIE-OZCANKJTSA-N 456.539 1.641 0 50 JDAA biogenic Cc1ccc(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897443 XKBHZLJMAONQID-IBGZPJMESA-N 477.521 1.342 0 50 JDAA COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 9190538 UEANASDZQKQAEL-MRXNPFEDSA-N 459.524 1.708 0 50 JDAA O=C(NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(F)cc1 19831149 NGHREOFMPFMOTK-UHFFFAOYSA-N 468.938 1.540 0 50 JDAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2cccnc2S(=O)(=O)c2ccc(C)cc2)c1O 253623941 URZPQCVEVJCOCL-OAHLLOKOSA-N 471.491 1.823 0 50 JDAA CN(C)CCNC(=O)c1cccc(CNC(=O)c2ccc3nc(O)n(CCN(C)C)c3c2)c1 1464787279 IQQXCSRHPUJWAK-UHFFFAOYSA-N 452.559 1.525 0 50 JDAA CN1CCN(Cc2ccccc2)[C@@H](CNC(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)C1 1465539140 APGXBACPHFBGMM-NRFANRHFSA-N 452.559 1.230 0 50 JDAA C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NS(=O)(=O)N3CCc4ccccc43)n(C)c2)C1 1875328225 GSEWTYCOLHWKCX-OAHLLOKOSA-N 466.585 1.483 0 50 JDAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(c5ccc(F)cc5)COC4)ccc3C2=O)C(=O)N1 2325897236 RPJFIFUMCGUENA-SFHVURJKSA-N 452.442 1.634 0 50 JDAA COc1ccccc1CNC(=O)CN1C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 8608153 SSSJDGDMQDTBTQ-UHFFFAOYSA-N 473.551 1.312 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)CCn2c(=O)[nH]c4ccccc42)CC3)CC1 12211821 FFGWWHXBDFVYBP-SFHVURJKSA-N 483.569 1.649 0 50 JDAA O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccncc2)C1 14746127 KVKQHQNKUJNMSA-XZOQPEGZSA-N 453.587 1.832 0 50 JDAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)C2)cn1 20045155 FJSVXZNCWBXOEM-MRXNPFEDSA-N 483.997 1.958 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 244933208 CHHFGHQMWZQINE-KEJFTWOCSA-N 473.478 1.875 0 50 JDAA COc1ccc(-c2cc(C(=O)N[C@@H](CO)CCSC)nn2[C@H]2CCS(=O)(=O)C2)cc1 252487532 HXKNITXLAFOQFY-CVEARBPZSA-N 453.586 1.762 0 50 JDAA CC1(C)CN(CCc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CCS1 1875355182 CKZCVYZARPZABT-IBGZPJMESA-N 468.583 1.398 0 50 JDAA COC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)[C@H]1CCCN1C(=O)c1ccc(CNC(C)=O)cc1 2325851103 PMOSYCBAUBMVSY-FGZHOGPDSA-N 469.513 1.967 0 50 JDAA Cc1cccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 8598774 OYGXMLIMQLAJHX-HNNXBMFYSA-N 455.540 1.390 0 50 JDAA Cn1c(=O)c2c(nc(N3CCN(c4ncccn4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 8775166 KPZJSALUVVSAEO-UHFFFAOYSA-N 466.933 1.252 0 50 JDAA CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 145460849 ZGRDYKFVDCFJCZ-UHFFFAOYSA-N 469.550 1.773 0 50 JDAA in-vitro C[C@H]1CN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5C[C@H](C)O[C@H](C)C5)C4=O)cc3)C2=O)C[C@H](C)O1 252427829 HTICWOFDUGLFMV-NGRIMYGSSA-N 498.580 1.169 0 50 JDAA COc1ccc(CCN2C(=O)[C@H](CC(=O)N[C@@H](CO)Cc3ccccc3)N=C2O)cc1OC 252535766 GUUNUBBIOROIEF-MOPGFXCFSA-N 455.511 1.481 0 50 JDAA O=C(COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)Nc1ccc(N2CCCCC2)nc1 857440469 URIPQEOROBXCKT-UHFFFAOYSA-N 451.483 1.919 0 50 JDAA COc1ccc(CN2C(=O)N[C@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1 888089845 KWVYRAROAXPTLT-BWPNAZKDSA-N 454.527 1.365 0 50 JDAA Cc1nc(CN2[C@H]3CC[C@@H]2C[C@]3(Cc2ccccc2)C(=O)N2CCC(CS(N)(=O)=O)CC2)no1 1857713292 SWRDWOIIAGQJIR-DPLHUUCSSA-N 487.626 1.871 0 50 JDAA O=C(NCc1ccccc1OCCO)C(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1 1875351619 CJVJCCFXAHYUCG-UHFFFAOYSA-N 451.479 1.405 0 50 JDAA C=CC(=O)N1CCC(C(=O)N2CCNC(=O)[C@@H]2c2ccc(I)cc2)CC1 2325786924 CPFRYZPNYANJEQ-KRWDZBQOSA-N 467.307 1.715 0 50 JDAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@@H](O)CO)cnc2n1CCc1ccccc1 14540309 DNUUTYNQVQNWJB-PKOBYXMFSA-N 482.537 1.806 0 50 JDAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12 14542346 YRKFFMZIGSUOJK-RBUKOAKNSA-N 477.439 1.953 0 50 JDAA C[C@@]1(C2CCN(C(=O)c3ccc4c(c3)no[n+]4[O-])CC2)NC(=O)N(Cc2ccsc2)C1=O 14878711 ZVBZOJABRDEKAD-NRFANRHFSA-N 455.496 1.886 0 50 JDAA CN(C)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2=O)cc1 36367052 DDBXQWFWGNVMFI-HNNXBMFYSA-N 450.605 1.715 0 50 JDAA Cc1cc(C)nc(-n2[nH]c(C(=O)N3CCO[C@H](c4ccc(S(C)(=O)=O)cc4)C3)cc2=O)n1 1301369323 MXHLAYNYIRKBMV-SFHVURJKSA-N 457.512 1.190 0 50 JDAA O=C1Cn2cnc3c2[C@H](c2cccc(c2)OCCCN1)N(C(=O)Cn1c(=O)oc2ccccc21)CC3 1775981656 MOHLYYATUQLTIG-DEOSSOPVSA-N 487.516 1.864 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNc4ccnc5nccn45)c3C2=O)C(=O)N1 2325896612 BELPSRLABQAKPX-MRXNPFEDSA-N 461.482 1.435 0 50 JDAA COc1ccc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897936 NHSUOUQFCLEDTN-KRWDZBQOSA-N 494.508 1.505 0 50 JDAA Cc1ncc(/C=C/C(=O)N2CC3(CCOCC3)C[C@H]2CNC(=O)c2nnc(C)s2)c(O)n1 2332239587 VEFGJPUJENQGIF-CWDCEQMOSA-N 458.544 1.491 0 50 JDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)Cc2c(F)cccc2F)CC1=O 14749212 XADZWBQPFIGXLV-KRWDZBQOSA-N 461.465 1.722 0 50 JDAA NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1 100901217 GYKNAOQSLYYSJV-QGZVFWFLSA-N 463.376 1.887 0 50 JDAA Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 252694562 MIOWLQZLZJKGOI-FYNOMUEKSA-N 463.490 1.334 0 50 JDAA biogenic O=C1CCCN(C(=O)c2cccc(-n3cccn3)c2)CCCNC(=O)c2ncccc2OCCN1 1857706782 QSAPPZFLBAQMLV-UHFFFAOYSA-N 476.537 1.818 0 50 JDAA O=C1CC[C@@H](N2Cc3c(cccc3-n3cc([C@H](O)c4ccc(Cl)cc4F)nn3)C2=O)C(=O)N1 1875356797 RVTQSGYGKIIXOG-UYAOXDASSA-N 469.860 1.903 0 50 JDAA Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c(C)c1 2325887115 VAJKMBXWKPKOMS-IBGZPJMESA-N 455.536 1.851 0 50 JDAA COc1ccc(CCNC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC 2924859 QWBMOGMHGUYXFR-UHFFFAOYSA-N 458.540 1.567 0 50 JDAA O=C(N/N=C(\c1nc2cc(Cl)ccc2[nH]c1=O)[C@H](O)[C@@H](O)CO)c1ccccc1Cl 15775279 ZCIHLENEVIRWRB-UWTUAPKISA-N 451.266 1.078 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cc(OC)ccc1F)CC2 20907997 BJXXUZZPORLSDJ-FQEVSTJZSA-N 487.528 1.841 0 50 JDAA CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 38281488 NKDFYOWSKOHCCO-FUPYWMNSSA-N 480.642 1.854 0 50 JDAA biogenic,in-vitro CCN1CCCC[C@@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1 39344649 NHAMPNLVCMYLHW-DHIUTWEWSA-N 458.603 1.939 0 50 JDAA O=C(CC[C@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 409413447 MBQKJEGLPSHGDY-ZIFCJYIRSA-N 452.486 1.834 0 50 JDAA Cc1ncc(CCC(=O)N[C@H]2CCCN(C(=O)c3ccc4c(c3)CCNC4=O)[C@H]2C)c(O)n1 1875359491 FUCRONHXOUFHHM-XOBRGWDASA-N 451.527 1.519 0 50 JDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC3CCC4(CCNC4)CC3)c(Br)cc21 2325825332 MVZGZZIVSQMRIC-UHFFFAOYSA-N 457.394 1.840 0 50 JDAA O=C1C[C@H](N2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)C(=O)N1Cc1ccccc1 101365618 PBYFCNZSOJYRQZ-VXKWHMMOSA-N 460.534 1.259 0 50 JDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 245232481 VXYUJQABEFUDES-JFJDKTSWSA-N 465.575 1.953 0 50 JDAA O=C(c1sccc1S(=O)(=O)NCc1cccs1)N1C[C@]23CCC[C@@]2(C1)C(=O)NC3=O 1875322450 UAECORTXMSEBLA-KDURUIRLSA-N 465.578 1.557 0 50 JDAA C[C@@H](CN1CCCC1)NS(=O)(=O)c1cnc(N2CC(c3ocnc3CO)C2)c(Cl)c1 1875343092 PQQGYJADRRTZHX-ZDUSSCGKSA-N 455.968 1.582 0 50 JDAA CCN=c1[nH]c(C(=O)N2Cc3nccn3C[C@@H](NC(=O)[C@H](F)Cc3ccccc3)C2)cs1 1875355042 YDMBIENIFRAFLX-IAGOWNOFSA-N 456.547 1.915 0 50 JDAA O=C1CC[C@H](N2Cc3cc(-n4cc(-c5cncc(Br)c5)nn4)ccc3C2=O)C(=O)N1 1875355134 BCAYDGTZXGXAGZ-KRWDZBQOSA-N 467.283 1.853 0 50 JDAA CC(=O)OCCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CCOC(C)=O)C4=O)cc2C1=O 1234982 DWJORFAMQFLTBH-UHFFFAOYSA-N 480.429 1.797 0 50 JDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cc(C)nc(C)n1)CC2 14988676 XKTKXNXRSTVYSG-UHFFFAOYSA-N 483.569 1.605 0 50 JDAA O=C(NCCN1CCN(C(=O)c2cccc(Br)c2)CC1)C(=O)NCc1ccccc1 15919417 PZFLDHIONYAHMW-UHFFFAOYSA-N 473.371 1.640 0 50 JDAA CCOCC(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1704323703 XZQCBMOGVNBEJU-UGKGYDQZSA-N 483.521 1.129 0 50 JDAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O 912594 DSUWHOWCJSAOTN-INIZCTEOSA-N 467.569 1.501 0 50 JDAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2csc(C)n2)CC1=O 14750867 PDCSOABBNIWDLP-GOSISDBHSA-N 461.540 1.893 0 50 JDAA O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]23)c1 239274805 ASCQVDXTCFAZGQ-APNJTCTJSA-N 486.436 1.810 0 50 JDAA NC(=O)NCCCCC(=O)N1C[C@]23CCCC[C@@]2(C1)CN(C(=O)c1nc[nH]c2nccc1-2)C3 1875329958 MGQYNYCVVLJBBV-ZRZAMGCNSA-N 453.547 1.593 0 50 JDAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc2c(c1)COCC2)c1cnnc(O)c1 1875358678 FIAMKHWIMHJLMJ-FQEVSTJZSA-N 452.511 1.696 0 50 JDAA CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 4289579 CDXURJOCZAIXFK-VIFPVBQESA-N 475.020 1.733 0 50 JDAA in-vitro CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1 34299752 FHCSBLWRGCOVPT-UHFFFAOYSA-N 453.528 1.309 0 50 JDAA in-vitro CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 239222141 ULGZDMOVFRHVEP-AWNDVQOUSA-N 733.937 1.786 0 50 JDAA biogenic,in-vitro CC(C)c1ccc(N2C(=O)[C@H](CC(=O)N3CCN(S(=O)(=O)C(C)C)CC3)N=C2O)cc1 252509997 YZQJDIDGVYVYSQ-SFHVURJKSA-N 450.561 1.712 0 50 JDAA CCc1c(C(=O)N2CC[C@@H](NC(=O)[C@](C)(O)Cn3ccccc3=O)C2)cnn1C(CC)CC 2325829002 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CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 95393642 YULFSNDCAPWPJR-IBGZPJMESA-N 456.543 1.301 0 50 JDAA O=C1C[C@H](N2CCCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 239415327 UEMSFHCSFQKZKZ-SFTDATJTSA-N 482.487 1.937 0 50 JDAA COc1ccc(CCN2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2=O)cc1OC 299754400 JNNIZPTXKNLLRW-AABGKKOBSA-N 465.550 1.902 0 50 JDAA biogenic COc1ccc2c(c1)OCCNC(=O)CN(CC(=O)N1CCOc3ccccc31)CCCNC2=O 1857696753 BDZPCQUJJHMFNK-UHFFFAOYSA-N 482.537 1.051 0 50 JDAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)Cn4cnnn4)C3)[C@@H]2CCCC(=O)N1 1875240050 GHUIACNLDZFSPQ-TXVWBRJLSA-N 473.622 1.480 0 50 JDAA O=C1NC(=O)C2(CC(C(=O)NC[C@@H]3CC4(CC4)CN3C(=O)c3cc(O)c4ccoc4c3)C2)N1 1875360616 JQYMPXNFQIDZTF-SLURRGMYSA-N 452.467 1.238 0 50 JDAA CCn1cc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897794 JCUARXHIPPHMKD-KRWDZBQOSA-N 481.513 1.318 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1cc(F)ccc1F)CC2 14988627 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Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c(C)c1 1014026 NQNNLNHJUQXKKZ-UHFFFAOYSA-N 481.596 1.729 0 50 JDAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)[C@H](C)n3cncn3)C2)c1 14741334 JNKAGCMGANGUCL-PGRDOPGGSA-N 464.526 1.699 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@H](C)N1CCOCC1)CC2 20919497 QQGRFMSQLYCPAS-IBGZPJMESA-N 494.592 1.161 0 50 JDAA O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]23)cc1 239432796 WMJXRVALCBVCSF-APNJTCTJSA-N 486.436 1.810 0 50 JDAA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 253595593 GLONBVCUAVPJFV-BGMRLWQWSA-N 464.555 1.796 0 50 JDAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)NCc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 1875258082 GRUMDMTZIZDEMX-UHFFFAOYSA-N 499.593 1.673 0 50 JDAA CC1(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)cc21 2325897414 WJVZLDFEOKYPKS-LJQANCHMSA-N 496.545 1.868 0 50 JDAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccccc2)cc1 662337 RJEUBTKQBNJUMD-QGZVFWFLSA-N 454.508 1.964 0 50 JDAA Cc1ccc(OC[C@@H](O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 170624433 KAPDSQNZRAPQJU-INIZCTEOSA-N 450.451 1.391 0 50 JDAA CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)C[C@H](O)C[C@@H]5OC(C)(C)OC[C@@]54[C@@H]3[C@H](O)C[C@@]12C 257350651 YYQHRUMBJYAHKE-OZILMNLNSA-N 468.587 1.511 0 50 JDAA Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2c1CCNC2 1875334946 LXEVGVKKKGFHBQ-UHFFFAOYSA-N 457.478 1.231 0 50 JDAA C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c2ccc(F)cc2O1 2325899929 FDAHOXBJQFTRJC-XIKOKIGWSA-N 480.452 1.453 0 50 JDAA O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)o2)o1 1607791 JADQARCBSBASKV-UHFFFAOYSA-N 450.410 1.947 0 50 JDAA in-vitro CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCNC2=NS(=O)(=O)c3ccccc32)cc1 2828839 YAKAWYVKJIKPTO-UHFFFAOYSA-N 465.553 1.613 0 50 JDAA O=C(NCc1nnc2n1CCN(C(=O)Cc1cccc(C(F)(F)F)c1)CC2)[C@@H]1CCOC1 11982183 MLSNZUSZFVYCHU-OAHLLOKOSA-N 451.449 1.577 0 50 JDAA O=C(N/N=C(\c1nc2cc(Cl)ccc2[nH]c1=O)[C@@H](O)[C@@H](O)CO)c1ccccc1Cl 15775283 ZCIHLENEVIRWRB-QDBXGVPQSA-N 451.266 1.078 0 50 JDAA COc1ccc([C@@H](CC(=O)NC[C@@H](O)CN2CCN(C)CC2)c2cc3c(cc2O)OCO3)cc1 824654084 HFFNBAHPNFFQBL-UYAOXDASSA-N 471.554 1.376 0 50 JDAA biogenic O=C(N[C@H]1CCCN(Cc2ccccn2)C1=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1295563990 VVQPEEJDCSPEKC-HKBOAZHASA-N 452.511 1.461 0 50 JDAA CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 9886143 VCIDOVBSXSXRKC-UHFFFAOYSA-N 467.345 1.900 0 50 JDAA CCCN1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccs2)CC1 11838496 RHCNJDFVMDBERX-XLIONFOSSA-N 460.604 1.932 0 50 JDAA CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccccc21 16651487 QBEFQFZIESMGMG-FQEVSTJZSA-N 459.524 1.715 0 50 JDAA CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1 242106328 WITFBQCHAPPHNW-GQWAEJPESA-N 469.585 1.698 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(-n4cc([C@@H](O)c5ccc(Cl)cc5)nn4)ccc3C2=O)C(=O)N1 1875355742 OUUBTKAWYQMQOX-QUCCMNQESA-N 451.870 1.763 0 50 JDAA Cc1cccc(NC(=O)CCNC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Cl)n1 2325713061 SGURPXVOEMDVEP-KRWDZBQOSA-N 480.974 1.722 0 50 JDAA COc1cc(-c2nc3s/c(=C4\C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc(OC)c1OC 2389640 UMAXQJCZPHBFMR-ZPHPHTNESA-N 494.485 1.193 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)Cn1c(=O)oc3ccccc31)CC2 14888523 BJOAVTQZOGYBNY-UHFFFAOYSA-N 482.537 1.626 0 50 JDAA O=C(NCCCNC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(CN2CCOCC2)cc1 22064261 ZSQCIDYQCFWVBO-UHFFFAOYSA-N 480.609 1.901 0 50 JDAA O=C(CO)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952865732 RFESNSBBHOQEOH-UKILVPOCSA-N 459.506 1.811 0 50 JDAA O=C(CCN1C(=O)CCC1=O)N1C[C@@H]2CCCC[C@@]2(CNc2cc(=O)n3ccccc3n2)C1 1875359305 AESZZUGNZFPAHX-BXKMTCNYSA-N 451.527 1.664 0 50 JDAA CCOC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 9427183 RAGDOQTUDASHRI-UHFFFAOYSA-N 488.570 1.452 0 50 JDAA COc1cc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc(OC)c1O 299779115 JUCJFYKHMFPZJR-UHFFFAOYSA-N 481.553 1.797 0 50 JDAA CN(CCCNC(=O)COC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1)S(C)(=O)=O 918946694 TUMSBEDHPWOCGB-UHFFFAOYSA-N 477.518 1.357 0 50 JDAA CN1CCN(S(=O)(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)CC1 2100533801 FYOATTRMPPINBS-QFIPXVFZSA-N 478.659 1.967 0 50 JDAA Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O 4037707 STUUZSNCAIFGST-UHFFFAOYSA-N 480.613 1.221 0 50 JDAA CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 101391503 QBSWHODZFGWCCU-DBHNTLKXSA-N 477.853 1.782 0 50 JDAA biogenic CC[C@H](O)C1CCN(C(=O)C[C@@]2(c3cccc(OC)c3)CC(=O)N(CCN(C)C)C2=O)CC1 299766862 GLCRRGISABXGHA-OFVILXPXSA-N 459.587 1.653 0 50 JDAA CC[C@H](C)[C@@H]1NC(=O)CCCNCCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775984504 WLKSMXCLUXQXAO-KKSFZXQISA-N 472.590 1.282 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CCCN(c3nc4ccccc4[nH]3)C2)cc1 1875351211 OHAJQUGQKPWJCO-SFHVURJKSA-N 484.582 1.975 0 50 JDAA CC[C@H](CN1CCOCC1)NC(=O)CCCCCCn1cc(Cn2nccc2C(=O)O)nn1 1875353724 DFYBARHBBGTQBK-GOSISDBHSA-N 461.567 1.399 0 50 JDAA C[C@@H](O)c1ccccc1OCc1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 1875355324 HBHRAJGXOSPYDG-JLTOFOAXSA-N 461.478 1.661 0 50 JDAA COc1ccc([C@H](OC)C(=O)N[C@@H]2CCC[C@H]2NC(=O)C2(C3(O)CCN(C)CC3)CC2)cc1 2325829385 IQOSGBUKMNGMGN-NJYVYQBISA-N 459.587 1.773 0 50 JDAA Cc1cncc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325898276 YSAREAMFRGWHFI-GOSISDBHSA-N 478.509 1.805 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)OCC4CC5(CCOCC5)C4)cc3C2=O)C(=O)N1 2325901264 ZZTPRKIEBRDVFN-LJQANCHMSA-N 455.511 1.881 0 50 JDAA COc1ccc(CCN2C(=O)C[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1OC 100552051 UDRINMXRASOPQG-HXUWFJFHSA-N 481.549 1.920 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O 101664091 YYFCFPHOFMYSCW-KKKDIUQISA-N 485.873 1.153 0 50 JDAA O=C(C1CCOCC1)N1C[C@@H]2[C@H](CNS(=O)(=O)c3cccnc3C(F)(F)F)[C@H]3CC[C@]2(C1)O3 1875248636 CSBOCVQPVQIHBP-QCBUCWTNSA-N 489.516 1.811 0 50 JDAA CC(C)(C)OC(=O)[C@@]1(Cc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CCCO1 1875355368 IAOPLJMCBCXREG-DFBJGRDBSA-N 495.536 1.462 0 50 JDAA CN(C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)[C@@H]1CCCN(c2ccccc2)C1=O 2325886817 KRHROPGSULOQQD-LEWJYISDSA-N 474.517 1.715 0 50 JDAA Cc1ccnc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325897729 GDWRIZLTEZPWDP-KRWDZBQOSA-N 478.509 1.805 0 50 JDAA CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 19831437 CKXMBVMVKTZLAM-UHFFFAOYSA-N 460.556 1.147 0 50 JDAA CN1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 23129417 QNKJOXZEFQNILW-VWLOTQADSA-N 450.539 1.712 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@]34C=C[C@H]2O4)CC1 257372966 XOYYBFLPFJVFEL-WUAYEWJPSA-N 483.521 1.381 0 50 JDAA biogenic Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)C1CC1)CCCNC(=O)[C@@H](C)NC2=O 1704335793 GNODPJBCXPKIQO-QGZVFWFLSA-N 468.558 1.432 0 50 JDAA 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CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1 18271314 NVEZNKVQMHSUAI-OAQYLSRUSA-N 485.562 1.721 0 50 JDAA O=C1C[C@H](N2CCCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 22920399 UEMSFHCSFQKZKZ-OYRHEFFESA-N 482.487 1.937 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 241930340 UHVHTJICRJOTIZ-LLVBAIKDSA-N 451.472 1.338 0 50 JDAA CC(C)N(CCc1cn(C2(C(=O)O)CC2)nn1)C(=O)[C@@H]1CC(=O)N(c2c(F)cccc2F)C1 1875355170 CAJKJISPFBLCNV-CQSZACIVSA-N 461.469 1.963 0 50 JDAA CC(C)[C@H]1CN(CCc2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCS1 1875355600 ALEIZYFUQRZASN-NHCUHLMSSA-N 482.610 1.644 0 50 JDAA CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c(C)n1 648076 QRBNYXFCIQLYBO-OBXYEHHASA-N 452.536 1.942 0 50 JDAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCn3ccnc3)C2=O)C1 12217965 HKRJUDYRTRXNKT-KBMIEXCESA-N 466.538 1.772 0 50 JDAA O=C(CN1CCOCC1)Nc1cc(C(F)(F)F)cc(NC(=O)CN2CCOCC2)c1Cl 15768092 HECGVUIXMFHMAV-UHFFFAOYSA-N 464.872 1.900 0 50 JDAA COC(=O)c1ccc(CN2CCc3c(C(=O)N4CCC[C@@H](O)C4)c(OC)cc(=O)n3CC2)cc1 19742443 VVXKTUQABNCINQ-LJQANCHMSA-N 469.538 1.299 0 50 JDAA O=C(N[C@H]1CC[C@H]2CCN(C(=O)c3cnc4[nH]ccc4n3)[C@H]1C2)[C@@H]1CCn2c(O)nnc2C1 1875361217 QIIJQRQVMGJQRZ-LOUJCGABSA-N 450.503 1.017 0 50 JDAA Cc1cccc(NC(=O)CCNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Cl)n1 2325713062 SGURPXVOEMDVEP-QGZVFWFLSA-N 480.974 1.722 0 50 JDAA O=S(=O)(O)CCCN1CCS/C1=C\C=C\C1=[N+](CCCS(=O)(=O)O)CCS1 2895879 LNQABRGWUFENMX-UHFFFAOYSA-O 457.641 1.146 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccc(CO)o2)CC(=O)N(Cc2ccc(OC)cc2)C1 14535549 YYNUYITUJYBEIW-HSZRJFAPSA-N 473.570 1.879 0 50 JDAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 252694482 LIGPOFQPSUGLLW-NWCWSAAOSA-N 471.595 1.799 0 50 JDAA biogenic COc1ccc([C@H](CC(=O)NC[C@@H](O)CN2CCN(C)CC2)c2cc3c(cc2O)OCO3)cc1 824654083 HFFNBAHPNFFQBL-QUCCMNQESA-N 471.554 1.376 0 50 JDAA biogenic O=C1CC[C@@H](N2Cc3ccc(CNC(=O)Nc4cccc5c4OCCO5)cc3C2=O)C(=O)N1 2325887270 ZXFBVIGDCMNQLJ-QGZVFWFLSA-N 450.451 1.541 0 50 JDAA COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(-c2ccccc2OC)n1 2495809 GQAPLPATGBAPRB-UHFFFAOYSA-N 458.456 1.426 0 50 JDAA CCOC(=O)[C@@H]1CCCN(C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)C1 11913652 YKARJDFHORWQKE-JOCHJYFZSA-N 472.630 1.993 0 50 JDAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)C3=NNC(=O)CC3)CC2=O)cc1 14533933 USECJYSARSBVDG-FQEVSTJZSA-N 482.512 1.857 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)[C@H](OC)c1ccccc1)CC2 14954938 HKQLMTAYMCAADS-XMMPIXPASA-N 497.548 1.409 0 50 JDAA O=C(NCCNC(=O)c1c(F)cccc1F)c1nc(Cn2cc(Br)cn2)no1 20429066 HRNZIHATTPQSPP-UHFFFAOYSA-N 455.219 1.515 0 50 JDAA Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1 22358381 CIHSZYGEOTULOG-UHFFFAOYSA-N 453.542 1.224 0 50 JDAA COC(=O)C[C@@H](c1cccc(OCC(N)=O)c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089242 QMLNADOKJYKHAM-SFHVURJKSA-N 454.483 1.387 0 50 JDAA CC(=O)N1CCCOc2cccc(c2)-c2nccn2CCNC(=O)[C@@H](CC(C)C)NC(=O)C1 1940195681 XTZISUUWBBLIRN-OAQYLSRUSA-N 455.559 1.828 0 50 JDAA COCc1nc(CC(=O)N[C@@H]2CCC[C@@H]3CN(C(=O)[C@]45CCC(=O)N4CCS5)C[C@H]32)cs1 2325826472 BXVCYRMXZRUEPZ-XCMNSTNTSA-N 478.640 1.641 0 50 JDAA COC(=O)[C@H](Cc1ccsc1)NC(=O)[C@@H](CCC(N)=O)n1cc(-c2cn3ccccc3n2)nn1 2325850959 LZDQELDFDTUUDL-MAUKXSAKSA-N 481.538 1.361 0 50 JDAA COc1cccc(N2CCN(C(=O)C[C@@]3(c4cccc(OC)c4)CC(=O)N(C)C3=O)CC2=O)c1 11786972 RFMHNCVPDISYLU-RUZDIDTESA-N 465.506 1.596 0 50 JDAA COc1ccc(OC)c(S(=O)(=O)N2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)c1 14997189 SJEFXUXEJQRAPL-UHFFFAOYSA-N 451.549 1.707 0 50 JDAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 915868071 OZZFKDILDQPCQQ-SANMLTNESA-N 482.500 1.876 0 50 JDAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCNCCNC(=O)COc2cc(ccc2OC)C1 1800430459 NEDAUYHVMXJKBW-RUZDIDTESA-N 475.586 1.582 0 50 JDAA CC[C@H](C)[C@H](NC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)n2ccccc2nc1=O)C(N)=O 1848443145 XIXSOKFQCPYTHQ-LFRPXUGBSA-N 452.511 1.947 0 50 JDAA CC(=O)Oc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cccc(OC(C)=O)c5)c(=O)c4cc3c2=O)c1 626725 ZNTOWHSNZAYTQK-UHFFFAOYSA-N 484.420 1.741 0 50 JDAA CC(=O)c1ccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)cc1 12445486 SWELIRCAZQUNQP-UHFFFAOYSA-N 477.521 1.871 0 50 JDAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)ncn2)CC1 72117293 XBRXWGBXEPPEPR-UHFFFAOYSA-N 470.521 1.758 0 50 JDAA O=C1CCCN(CC(=O)N2CCc3ccccc32)CCCNC(=O)c2ncccc2OCCN1 1857713070 CJRFETHMHIBMIH-UHFFFAOYSA-N 465.554 1.382 0 50 JDAA NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccsc1C(=O)NC[C@H]1CCCCN1 1875305726 ZPIPETIEBIWSBI-IAGOWNOFSA-N 462.597 1.221 0 50 JDAA Cc1ccc(S(=O)(=O)NCCOCCOCCNS(=O)(=O)c2ccc(C)cc2)cc1 9354674 PIKLTJJCUQYAIX-UHFFFAOYSA-N 456.586 1.593 0 50 JDAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccccc1Cl 19820949 ZCQWXBIARSHAEV-LJQANCHMSA-N 470.961 1.213 0 50 JDAA C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 247974181 VVNAWPXXIXWLQX-LBTBCDHLSA-N 477.539 1.147 0 50 JDAA O=C(NCc1cccc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1156880610 SCYNOOONQCUJEE-WBVHZDCISA-N 455.408 1.983 0 50 JDAA Cn1ccc(C(=O)N2CCCC[C@@H]2C(=O)N=c2ccn(Cc3cn4ccccc4n3)[nH]2)cc1=O 1875252740 QNNOTXLRNWVWOW-LJQANCHMSA-N 459.510 1.333 0 50 JDAA Cc1noc(C2CC2)c1C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325825831 DMTDMBSJKYEYKS-UHFFFAOYSA-N 469.317 1.932 0 50 JDAA O=C(c1cn(CCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nn1)N1CCSCC1 14993076 RKBJWWLHLAXNOT-UHFFFAOYSA-N 479.506 1.734 0 50 JDAA Cc1nc2nccc(NCCCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)n2n1 2325896911 KDQCAQZYKBKWFT-INIZCTEOSA-N 476.497 1.138 0 50 JDAA CC(C)(C)c1nc(=NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)s[nH]1 2325897150 PMZKNPGMACDQLO-OAHLLOKOSA-N 484.582 1.963 0 50 JDAA COc1cccc2c1CN(C(=O)c1cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn1)C2 2325898496 HQXMTXWRRIEVQB-FQEVSTJZSA-N 486.488 1.193 0 50 JDAA Cn1c(=O)c2nc(CC(=O)c3ccc(Br)cc3)c(Br)nc2n(C)c1=O 624018 ROGJBTLHWFKKQW-UHFFFAOYSA-N 468.105 1.978 0 50 JDAA COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 4035213 GRAUJODFLIRSQQ-IBGZPJMESA-N 492.575 1.674 0 50 JDAA Cn1cc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)Cn3ncc4ccccc43)CC2=O)cn1 14535012 YPTVMFYQTKPEIL-JOCHJYFZSA-N 473.537 1.621 0 50 JDAA C[C@H]1C(SC2CN(C3=NCCS3)C2)=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 207093288 SNUDIPVBUUXCDG-RJZRQDKASA-N 497.639 1.666 0 50 JDAA NC(=O)c1cc(C(=O)NC[C@@H]2CC3(CCC3)CN2C(=O)[C@H]2CC(=O)c3ccccc3O2)on1 1875361475 STLJSSVBHSZYDW-ORAYPTAESA-N 452.467 1.309 0 50 JDAA COc1ccc2c(c1)OCC=CCOC[C@]1(CNCCO1)C(=O)N[C@H]1CN(CC(C)(C)C1)C2=O 1875369647 ADGDMFFOKNWRHP-IQGLISFBSA-N 473.570 1.376 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)Cc1cccnc1)CC2 11841303 WHQCBDCHZMBGBX-UHFFFAOYSA-N 452.536 1.871 0 50 JDAA CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 85928878 PYHACPXOMIPRQC-FQEVSTJZSA-N 450.495 1.823 0 50 JDAA CCCCCn1c(-c2ccc(C)cc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 334160756 LSWLCCRXZBVDSY-GQUPQBGVSA-N 464.588 1.696 0 50 JDAA C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCNC3=O)CC2)n1CCOc1cccc(F)c1 1723933299 RDEDMHHRTHAMCH-HNNXBMFYSA-N 495.581 1.100 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)Nc4cncc5ccccc45)c3C2=O)C(=O)N1 2325896907 KDDPHUVPVKBPPK-GOSISDBHSA-N 457.446 1.687 0 50 JDAA CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 6074770 DIIBGOSMQLRNIL-IBGZPJMESA-N 465.597 1.665 0 50 JDAA Cn1c(=O)c2c(nc(N3CCN(C(=O)Nc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 8775429 HHUOKWNQXITVIJ-UHFFFAOYSA-N 473.537 1.836 0 50 JDAA CN1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 245255828 LMLCTXXYOHUZOV-QAQDUYKDSA-N 471.023 1.315 0 50 JDAA CCN(CC)C(=O)CN1CCc2c(c(C(=O)N3CCC[C@H](O)C3)nn2Cc2cccc(OC)c2)C1 14745042 HZLSBUFKFJKXCH-FQEVSTJZSA-N 483.613 1.763 0 50 JDAA Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)C1 110721078 UTQSYANEKNESBR-CQSZACIVSA-N 463.495 1.754 0 50 JDAA 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470.432 1.783 0 50 JDAA NC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1 12149451 CMHGCDOFSHGQQY-SIBVEZHUSA-N 478.549 1.661 0 50 JDAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)C3)n1 19739972 OJRISDRGVPLZLI-MOPGFXCFSA-N 476.574 1.828 0 50 JDAA C[C@H]1C[C@H](CC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)CN(C)C)CC2)NC(=S)N1 209182214 SDVCEMCQFLJBJU-VLCRHTCISA-N 473.687 1.871 0 50 JDAA O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5O)[C@H]34)[C@H]2C1=O 250241748 PJLYTVQEDZKMFE-MRMXZZNHSA-N 458.517 1.700 0 50 JDAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 888089692 YFZWBVRNSWDNGQ-IPMKNSEASA-N 456.543 1.949 0 50 JDAA O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O 888090348 UAZCIOMTPCAFSL-QBIMZIAESA-N 487.486 1.023 0 50 JDAA CCCn1cc(C(=O)N2CCCNC(=O)c3ccc(OC)cc3OCCNC(=O)C2)c(C)n1 1857705721 SIUJGMXMFLKJJC-UHFFFAOYSA-N 457.531 1.381 0 50 JDAA O=C1CN(C(=O)c2ccc3c[nH]nc3n2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857708243 XNHGHYDVVGANFJ-UHFFFAOYSA-N 456.890 1.382 0 50 JDAA COc1cc(S(=O)(=O)N[C@H]2CCc3nnnn3CC2)cnc1N1CC[C@@H](c2ccc(F)cc2)C1 2325823472 UNSIBEURDACKEF-AEFFLSMTSA-N 487.561 1.893 0 50 JDAA COc1cccc2c1O[C@@H](C(=O)N(C)CCN(C)C(=O)c1occc1CN1CCOCC1)C2 2325827675 MTQZQLQVFAVXLC-HXUWFJFHSA-N 457.527 1.655 0 50 JDAA CSc1nc(=Nc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)n2ncc(Br)c2[nH]1 2325879306 QCHSBOOTPADPNZ-JTQLQIEISA-N 472.394 1.947 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(NCc3ccc(C)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 637847 HJFWGMKPAYRIOI-KRWDZBQOSA-N 465.510 1.792 0 50 JDAA CCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3cccc(OC)c3)CC(=O)N(CCOC)C2=O)C1 12162969 UQRODTFDODWBKU-BXKMTCNYSA-N 460.527 1.530 0 50 JDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cnsn1)CC2 12245570 FKONQSYPNSDPRI-UHFFFAOYSA-N 461.544 1.050 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1ccc(F)cc1)CC2 12279240 GZXSPTRKLFVYDN-QGZVFWFLSA-N 485.512 1.259 0 50 JDAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)C2)cn1 20045159 FJSVXZNCWBXOEM-INIZCTEOSA-N 483.997 1.958 0 50 JDAA COc1ccc([C@H](CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c2ccc3cccnc3c2O)cc1 1776111139 AOZBIILIBHWWTL-XUVXKRRUSA-N 456.520 1.745 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)Cc1cnc3c(C)cccn13)CCCNC2=O 1857704622 ZTSGUPWLQWXPMV-UHFFFAOYSA-N 479.537 1.351 0 50 JDAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)CCn2ccccc2=O)CCCN1 1875240276 PBNUAHUCJSRTOK-OAQYLSRUSA-N 452.555 1.657 0 50 JDAA Cc1cnc2c(NC(=O)NCCCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cnn2c1 2325896098 QYQNIHQBRNYAPF-GOSISDBHSA-N 489.492 1.193 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629972 DACMHMPOUOOWOB-INIZCTEOSA-N 457.531 1.627 0 50 JDAA biogenic CN1CCN(S(=O)(=O)c2cc(C(=O)NCCn3ccnc3)cc(-c3ccccc3)c2)CC1 14748749 HZDLJBYYEADEGY-UHFFFAOYSA-N 453.568 1.916 0 50 JDAA COC(=O)CCN1CCc2c(c(C(=O)N3CCC[C@@H](O)C3)nn2Cc2cccc(OC)c2)C1 14750229 AYNOLHCQZSASCL-GOSISDBHSA-N 456.543 1.458 0 50 JDAA COC(=O)CN(C(=S)Nc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 15660045 JMLHDHMXMFDDTG-GOSISDBHSA-N 485.518 1.986 0 50 JDAA COc1cc(CN2CCc3c(C(=O)N4CCCC4)c(OC)cc(=O)n3CC2)cc2c1OCO2 20779508 ZPDDAIWEDGBPMH-UHFFFAOYSA-N 455.511 1.889 0 50 JDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1C 33318529 HBOAZRHBJRLTOI-UHFFFAOYSA-N 460.604 1.365 0 50 JDAA COC(=O)[C@@H]1CC[C@@H](C(=O)OC)CN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1461626593 BIMRXUOYFGLVOB-AEFFLSMTSA-N 452.529 1.428 0 50 JDAA NS(=O)(=O)c1cc(S(=O)(=O)N[C@@H]2[C@H]3COC[C@H]32)ccc1N1CCC[C@H](Cc2cccnc2)C1 2325823168 IESJFURHOFTKOH-GZHDQSLTSA-N 492.623 1.111 0 50 JDAA COc1cc(S(=O)(=O)N[C@@H]2CCc3nnnn3CC2)cnc1N1CC[C@@H](c2ccc(F)cc2)C1 2325823474 UNSIBEURDACKEF-SJLPKXTDSA-N 487.561 1.893 0 50 JDAA COc1ccc(C(=O)N[C@H](C(=O)N[C@H]2CCN(C3CCNCC3)C2=O)c2ccccc2)cc1 2325869397 LSBNUMXPLOSTAM-VXKWHMMOSA-N 450.539 1.635 0 50 JDAA CC(C)(O)CC[C@@H](O)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 4095901 NKDFYOWSKOHCCO-QUOJMMGDSA-N 480.642 1.854 0 50 JDAA in-vitro CCc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)s1 9130684 YLUFOJBVPSXCJL-UHFFFAOYSA-N 489.558 1.766 0 50 JDAA Cn1cc(CN2C[C@H](OCc3ccncc3)CN(C(=O)Cn3ncc4ccccc43)CC2=O)cn1 14535013 YPTVMFYQTKPEIL-QFIPXVFZSA-N 473.537 1.621 0 50 JDAA CCOC(=O)/C=c1\s/c(=C/c2cc(Br)ccc2OC)c(=O)n1CC(=O)N[C@@H](C)CC 229554294 PITCTDYVPJWLOG-SOQBVYBKSA-N 497.411 1.768 0 50 JDAA CCCC[C@@H]1NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952864509 ILYIQWXYQPZNTG-KDOFPFPSSA-N 476.965 1.824 0 50 JDAA C[C@]1(C(=O)N2CCC3(CCCC[C@H]3NC(=O)c3cc4nn[nH]c4cc3F)CC2)CNC(=O)C1 1875359717 NOXRRJSLXFOIEI-XMSQKQJNSA-N 456.522 1.904 0 50 JDAA O=C(N[C@@H](c1ccccc1)C(F)(F)F)C(=O)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 2325828772 QRQRMAHYGJJSIF-UXHICEINSA-N 496.530 1.720 0 50 JDAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N)ccc12 4533803 FVRLYIFIDKXFHU-QINHECLXSA-N 464.522 1.619 0 50 JDAA in-vitro COc1ccc(OC)c(CC(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c1 23362969 KSJDYYIGZMPCDV-UHFFFAOYSA-N 469.582 1.777 0 50 JDAA COc1ccccc1CCNc1nc(CN(C)[C@H]2CS(=O)(=O)C[C@@H]2O)nc2ccccc12 209146347 ZAMDJAHHJDDXFT-PMACEKPBSA-N 456.568 1.883 0 50 JDAA COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCN(CCOc4ccccc4)CC3)C2=O)cc1 253412418 QYNQKPRHVXCPCX-NRFANRHFSA-N 452.511 1.733 0 50 JDAA CN(C)CCNC(=O)Cn1cc(NC(=O)C2(S(=O)(=O)c3ccc(F)cc3)CCCCC2)cn1 1875327484 ZCYDZKUQJVDEBH-UHFFFAOYSA-N 479.578 1.815 0 50 JDAA C[C@H]1NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)C4CC4)C3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O 2100533077 YMURKTBJCWZMHH-HTKBXHQZSA-N 480.609 1.488 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)N[C@H]4CCN(C(=O)c5ccc(F)cc5)C4)cc3C2=O)C(=O)N1 2325896452 YRENGQDRTZEAAA-AZUAARDMSA-N 478.480 1.231 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)CCn2c(=O)[nH]c4ccccc42)CC3)CC1 12211825 FFGWWHXBDFVYBP-GOSISDBHSA-N 483.569 1.649 0 50 JDAA COc1ccc(CCN2C(=O)[C@@H](CCC(=O)N[C@H](CO)CCSC)N=C2O)cc1OC 252533062 FUIGLWCWHWJBLX-JKSUJKDBSA-N 453.561 1.382 0 50 JDAA COC(=O)c1cnc(O)c([C@@H](CC(N)=O)c2ccc(OCc3nccn3C)c(OC)c2)c1O 253623661 DSAJDVYASAWDBA-ZDUSSCGKSA-N 456.455 1.608 0 50 JDAA CN(CCC(=O)N1CC(=O)N(Cc2ccccc2)C[C@H](OCC2CC2)C1)[C@@H]1CCS(=O)(=O)C1 299758190 OVSZECCOBHWCHG-YADHBBJMSA-N 477.627 1.162 0 50 JDAA O=C1C[C@@H]2CCCCN2CCCN(C(=O)CNS(=O)(=O)c2cccs2)CCCCN1 2100533445 PKLNIBRWBBIDNX-KRWDZBQOSA-N 456.634 1.400 0 50 JDAA CCN(CC)S(=O)(=O)c1cccc(-c2nnc(N3C[C@H]4C[C@@H]3CO4)n2C[C@H]2CCOC2)c1 2325840373 ZLGXAOHLLBQBEI-BHIYHBOVSA-N 461.588 1.990 0 50 JDAA CC(=O)N1CSC[C@H]1C(=O)N1CC=C[C@@H](NC(=O)[C@H](O)c2ccc(F)cc2Br)C1 2325877644 WFPXAVCNIDXMTK-XOKHGSTOSA-N 486.363 1.426 0 50 JDAA CC(C)c1ccccc1OCCNS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325899226 VODYSAYZPXWGTK-LJQANCHMSA-N 485.562 1.928 0 50 JDAA COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1 4195660 DXZCEUADEZEFOT-GOSISDBHSA-N 453.451 1.229 0 50 JDAA O=C(O)[C@H]1O[C@@H](O[C@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O 31290887 IWOJSSFCRQKNKN-MDSWJYCDSA-N 497.287 1.667 0 50 JDAA endogenous,world O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)CCC4Cc5ccccc5C4)ccc3C2=O)C(=O)N1 2325897259 SFAAMSSXVAUHSA-NRFANRHFSA-N 467.547 1.994 0 50 JDAA CCCCN(C)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 8599482 CDCOCBUMCDJEIO-FQEVSTJZSA-N 486.594 1.385 0 50 JDAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCC[C@H](C(N)=O)C3)c2n1C 11789827 MSIRTQIPGJYNHL-AWEZNQCLSA-N 464.592 1.328 0 50 JDAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCCc3cnn(C)c3)cc(-c3ccccc3)c2)CC1 14743893 QEIFBQFWGSJWOL-UHFFFAOYSA-N 467.595 1.996 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2cccc3ccccc23)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245256824 TWFPJHVIRXYIGJ-OYTPZHDJSA-N 473.478 1.875 0 50 JDAA CC(C)[C@@H]1NC(=O)CNCCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817320 KHVFKGOJKCCCIE-JXFKEZNVSA-N 496.593 1.991 0 50 JDAA CC(=O)c1c(C)nn(CCC(=O)N2CCCC(=O)NCCOc3ccc(C)cc3C(=O)NCC2)c1C 1857704056 BOFPEPXGFINLJP-UHFFFAOYSA-N 497.596 1.948 0 50 JDAA CCn1ncnc1CN1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875241633 DBXWSVYEBSXJFH-JVFUWBCBSA-N 463.586 1.346 0 50 JDAA CC(C)(CNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)N1CCOCC1 2049513389 NZUGIMXNYWQSAY-GOSISDBHSA-N 494.548 1.878 0 50 JDAA CC(C)C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2 2100533492 ROUISZXZTDODLF-GMISPTPDSA-N 482.625 1.734 0 50 JDAA C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 2325889162 CECZZBGEHHJYMM-UHFFFAOYSA-N 459.490 1.963 0 50 JDAA CCOC(=O)CC[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)OCC 5125124 FPVDDVMEQPLKBI-IAGOWNOFSA-N 466.487 1.537 0 50 JDAA COc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 8611645 VCGRWQWYVJCRTD-UHFFFAOYSA-N 457.549 1.265 0 50 JDAA O=C(NCc1ccc(CN2CCOCC2)cc1)c1nc(CS(=O)(=O)c2ccccc2)no1 12376826 PISFKGZLDCHTNG-UHFFFAOYSA-N 456.524 1.806 0 50 JDAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCN3CCOCC3)CN(Cc3nccn3C)C2)cn1 14535187 ZIWDSOGUOFMCIC-LEWJYISDSA-N 456.591 1.089 0 50 JDAA C[C@H]1c2ccccc2OCCN1C(=O)CN1C(=O)CC[C@H](N2Cc3ccc(N)cc3C2=O)C1=O 1776004709 YPPTTZVDILOMLN-YWZLYKJASA-N 462.506 1.724 0 50 JDAA O=C1NCCCN(C(=O)C2CCOCC2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875240314 QNPFZKVWNJFKLA-HEKZAOSPSA-N 466.582 1.488 0 50 JDAA CC(=O)NCCc1cn(CCCCCCCC(=O)N2C[C@@H](C(=O)O)[C@H]([C@@H]3CCOC3)C2)nn1 1875353812 GVDORDYDEFCBQW-HLAWJBBLSA-N 463.579 1.493 0 50 JDAA COc1cccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 9430525 UPLPITPZBNRHSZ-UHFFFAOYSA-N 491.591 1.471 0 50 JDAA COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N[C@H](C)c3nnc4ccccn34)C2=O)cc1 223241329 GEXWSFFBIPIHDC-CRAIPNDOSA-N 450.499 1.858 0 50 JDAA COc1cc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)ccc1N1CCCCS1(=O)=O 409413666 QKXQMQCHBWMWKW-KRWDZBQOSA-N 472.523 1.705 0 50 JDAA biogenic Cn1ccnc1[C@@](O)(CCNC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)C(F)(F)F 916377940 HCVOAAWWJDYOTG-IBGZPJMESA-N 499.519 1.157 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(S(=O)(=O)Cc1ccc(F)cc1)CCCC(=O)NCCO2 1857706002 FPBNVIGELIQYCB-UHFFFAOYSA-N 477.558 1.985 0 50 JDAA CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 1875252008 RCKVVFKGCLFGIN-JOCHJYFZSA-N 456.524 1.659 0 50 JDAA Cc1ncc(CCC(=O)N[C@H]2CCCN(C(=O)c3ccc4c(c3)CCNC4=O)[C@@H]2C)c(O)n1 1875359490 FUCRONHXOUFHHM-VLIAUNLRSA-N 451.527 1.519 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC[C@H](C)c1ccc(C)o1)CC2 14995044 VZWCLBGZORLERR-INIZCTEOSA-N 456.543 1.382 0 50 JDAA COC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090446 ZFHHKTWTEFFGNJ-QGZVFWFLSA-N 484.509 1.396 0 50 JDAA C[C@H]1CN(C2CCN(C(=O)C(=O)N3CCC(N4C[C@H](C)O[C@H](C)C4)CC3)CC2)C[C@@H](C)O1 2325809796 NLAHYOGRPVXJFY-FGYAAKKASA-N 450.624 1.187 0 50 JDAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(CCOC)C1=O 12283112 MIKNATNVHHSTQH-UUOWRZLLSA-N 460.527 1.673 0 50 JDAA CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 13231928 HPPBGJZWIGRGKI-YPMHNXCESA-N 482.946 1.560 0 50 JDAA COc1cccc(CC(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)c1 14530940 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450.561 1.030 0 50 JDAA Cn1c(=O)c2cc(S(=O)(=O)N3CC(C)(C)[C@H]3c3nccn3CC3CC3)cnc2n(C)c1=O 1875343815 VOAACDJSZJTZET-MRXNPFEDSA-N 458.544 1.011 0 50 JDAA C=CC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1 2325889218 GBRMRXWXNJQBPT-OAHLLOKOSA-N 470.389 1.707 0 50 JDAA O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCOCC3)ccc1-2)N1CCOCC1 643235 BYESMUKHYYEIHZ-UHFFFAOYSA-N 464.565 1.300 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)C1C(C)(C)C1(C)C)CC2 11813810 OUFXLIJVCJRCSX-UHFFFAOYSA-N 471.558 1.887 0 50 JDAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1)C[C@@H]1CCC(=O)N1 12162522 HBUBHJHFCHYVRN-QFIPXVFZSA-N 494.592 1.963 0 50 JDAA Cc1cc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)n[nH]1 14743458 ZFACULUOXJLDEG-HXUWFJFHSA-N 453.543 1.600 0 50 JDAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(C(=O)c2ccccn2)CC3)CCN1 14747608 XRVMMFCCSVCCNS-UHFFFAOYSA-N 472.549 1.681 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 241930339 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Cc1noc(C)c1S(=O)(=O)NC1(C(=O)N(C)CCN2C(=O)c3ccccc3C2=O)CCCC1 1875321941 BSWZXINTUHNYGC-UHFFFAOYSA-N 474.539 1.637 0 50 JDAA COc1ccc2cc1OCCCN(C(C)=O)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100533956 MXPMDOTYBPUETD-HSZRJFAPSA-N 485.585 1.837 0 50 JDAA CCc1cc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc[nH]1 2325897971 OFRFXXZHTXUUNT-LJQANCHMSA-N 492.536 1.481 0 50 JDAA C[C@@H](Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2)C(=O)O 891936 JYJNZKIFIWSZOD-MRVPVSSYSA-N 452.876 1.429 0 50 JDAA biogenic CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC 19898286 HUEUSTIZASHWNO-LEWJYISDSA-N 485.537 1.804 0 50 JDAA O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(I)cc1 247294681 BZVVMFLNAQNOOA-GUTXKFCHSA-N 477.324 1.637 0 50 JDAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NC[C@@H]3CCCO3)CC2)cc1 252383296 BTOXYPSKHRHWSL-WTGUMLROSA-N 465.616 1.880 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)C(C)C)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704328209 LKGIILSGVHKNJH-RXVVDRJESA-N 474.602 1.354 0 50 JDAA COc1ccc2c(c1)OCC=CCOC[C@@]1(CNCCO1)C(=O)N[C@H]1CN(CC(C)(C)C1)C2=O 1875369646 ADGDMFFOKNWRHP-CJAUYULYSA-N 473.570 1.376 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4ccn(C5CCC5)n4)cc3C2=O)C(=O)N1 2325895513 CBACFUJWLPBKLG-LJQANCHMSA-N 463.494 1.372 0 50 JDAA CCn1cc(Br)c(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n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c2nc3ccccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245242095 YXDJJRKNHFVUPP-PXTPFGJHSA-N 480.495 1.738 0 50 JDAA C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)C2=O 248336455 OKDJNVYUORJUBO-VVBPWWLESA-N 465.572 1.932 0 50 JDAA CNC(=O)c1cn(C[C@H]2CCCN(CC(=O)Nc3cc(C)ccc3-c3n[nH]c(C)n3)C2)nn1 1875350441 NCUXWZBCNPVTFM-INIZCTEOSA-N 451.535 1.390 0 50 JDAA COc1nn(C)cc1C(=O)N[C@H](CC1CCOCC1)c1cn(Cc2ccc(C(=O)O)o2)nn1 1875356791 XHEHMKIZJUSXSM-MRXNPFEDSA-N 458.475 1.648 0 50 JDAA NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc(=O)n(Cc2ccc(Cl)cc2)c1 2325873495 JANXJYGQFSYRAG-IBGZPJMESA-N 468.897 1.407 0 50 JDAA O=C1CCCN1CCCN1C[C@H](OCC2CC2)CN(C(=O)c2ccc(N3CCOCC3)cc2)CC1=O 14534672 XKGXRHVRLFWTFO-DEOSSOPVSA-N 498.624 1.615 0 50 JDAA C[C@@]1(C2CCN(C(=O)Cc3cccc(Cl)c3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20784218 CDPJQSBTSIPIKH-QHCPKHFHSA-N 462.978 1.764 0 50 JDAA COC(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)c1 1875309206 YFFWMBVLKQDYRN-KRWDZBQOSA-N 491.570 1.056 0 50 JDAA NS(=O)(=O)c1ccccc1-n1nc(Cc2ccncc2)nc1-c1ccn(CCn2cccn2)n1 1875348795 CUIYGPVIBRFZNJ-UHFFFAOYSA-N 475.538 1.661 0 50 JDAA COC(=O)NCCN(C(=O)CC12CC(C1)C2)[C@H](C(=O)NC1CC(C(=O)OC)C1)c1cnn(C)c1C 2325839131 JURFDVRKUPSIRS-ZDCBYCKXSA-N 489.573 1.212 0 50 JDAA CC(=O)N1CSC[C@H]1C(=O)N1CC=C[C@H](NC(=O)[C@H](O)c2ccc(F)cc2Br)C1 2325877643 WFPXAVCNIDXMTK-RRQGHBQHSA-N 486.363 1.426 0 50 JDAA O=C(N[C@H]1CCN(c2cc(O)nc(O)n2)C1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O 2325878458 QDZAXQXFBPQZKE-YJBOKZPZSA-N 463.494 1.746 0 50 JDAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1ccc(I)cc1 1150024 GJTOGPPQQYDMEA-UHFFFAOYSA-N 473.292 1.795 0 50 JDAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)CN1CCOC1=O)CC2 12278957 RPJJUNANOTYUBN-UHFFFAOYSA-N 487.484 1.232 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2ccc(O)cc2)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 14540567 URBYCMDNTIAOEW-MRXNPFEDSA-N 460.556 1.592 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc3c(c1)OCCO3)CC2 19810333 ONSMUCFBTAOZNJ-IBGZPJMESA-N 497.548 1.464 0 50 JDAA COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3[S@@](=O)C2(C)C)cc1 38250385 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Cc1cccc(Cn2[nH]cc/c2=N\C(=O)Cn2nc(S(=O)(=O)c3ccccc3)ccc2=O)c1 1875256614 CAWDUPBRWCCVFJ-LKUDQCMESA-N 463.519 1.690 0 50 JDAA O=C(NC[C@H]1C[C@H]2CC[C@H]1N(C(=O)c1ccc3ccnc(O)c3n1)C2)c1nc2ncccn2n1 1875360768 LGRIKHNYYQNSDT-FRFSOERESA-N 458.482 1.444 0 50 JDAA O=C(Cc1ccccn1)N1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccc(F)cc2)CC1 2325702303 YJFQSYKIDMCARK-RTWAWAEBSA-N 454.502 1.100 0 50 JDAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N(C)c1ccc(F)cc1)c(=O)n2C 12410709 JNOWIRZATZNSGY-UHFFFAOYSA-N 454.458 1.951 0 50 JDAA COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O 217645557 ICEVTJAMBZMBQR-INIZCTEOSA-N 461.467 1.652 0 50 JDAA biogenic CC(=O)OC[C@@H]1O[C@H](n2cc(CO)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245257209 XBMWOIYVVHTYGQ-BFRACDOUSA-N 477.466 1.389 0 50 JDAA CC(C)C[C@H]1NC(=O)CN(S(C)(=O)=O)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940193617 OZTPLADRZYUTHZ-HXUWFJFHSA-N 491.614 1.241 0 50 JDAA CN(C)C(=O)[C@@H](NC(=O)CSCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)c1ccccc1 2325707716 HUJUQLQOSJABMK-VXKWHMMOSA-N 470.595 1.611 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(C(=O)N4C[C@@H](C(=O)O)[C@H](c5ccccc5)C4)cc3C2=O)C(=O)N1 2325895451 AKLWROFLHUMCHX-ZCNNSNEGSA-N 461.474 1.388 0 50 JDAA Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c12)OC(C)(C)CC3 11865540 YPKACPZKZPTAFQ-OAQYLSRUSA-N 474.510 1.925 0 50 JDAA biogenic CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CO)CC3 1250228070 PLXLYXLUCNZSAA-QLXKLKPCSA-N 493.491 1.623 0 50 JDAA O=C(c1ccc(OCc2ccccc2)cc1)N1CCN([C@H]2CC(=O)N(CCCO)C2=O)CC1 1875323080 WGUYWTUNNVGXGM-QFIPXVFZSA-N 451.523 1.533 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)[C@@H]4CC(=O)N(c5ccccc5F)C4)cc3C2=O)C(=O)N1 2325886806 KEKZPQWZXNXSKF-OXQOHEQNSA-N 478.480 1.256 0 50 JDAA CN(CCC(=O)N1CC(=O)N(Cc2ccccc2)C[C@H](OCC2CC2)C1)[C@H]1CCS(=O)(=O)C1 299758189 OVSZECCOBHWCHG-VXKWHMMOSA-N 477.627 1.162 0 50 JDAA COc1ccc2cc1OCCCNCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc1c([nH]c3ccccc13)C2 1857688851 OAPKHKZPSOBKIN-QUGAMOGWSA-N 494.592 1.664 0 50 JDAA COC(=O)c1ccc(Cc2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875355936 HFMMJNBPQBKSHL-HXUWFJFHSA-N 459.462 1.406 0 50 JDAA Cc1ccccc1OC[C@H](O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 634863 PUNXNKSVRKIXJL-HXUWFJFHSA-N 490.564 1.498 0 50 JDAA COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1OC 2964810 WRWAJROCXNQBEG-UHFFFAOYSA-N 497.614 1.158 0 50 JDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)COc2ccccc2Cl)CC1=O 14541638 WUUIRJBSCHGTNK-SFHVURJKSA-N 475.929 1.933 0 50 JDAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 252694486 LIGPOFQPSUGLLW-UGDFAFBOSA-N 471.595 1.799 0 50 JDAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 709370 QSBDMMPLXIXCGK-RZXXJPOTSA-N 482.562 1.857 0 50 JDAA COC(=O)c1sc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C(=O)OC)c1C 2732640 DPSKKJNTPINKND-ZDUSSCGKSA-N 498.583 1.711 0 50 JDAA CCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 8599512 UATJDSZWFKXCHT-IBGZPJMESA-N 472.567 1.043 0 50 JDAA O=C1NCCN(Cc2cccc(F)c2F)[C@@H]1CC(=O)N1CCC(N2CCC(O)CC2)CC1 11838594 WKLVEIRGBDNSET-HXUWFJFHSA-N 450.530 1.103 0 50 JDAA O=C(N/N=C(\c1nc2cc(Cl)ccc2[nH]c1=O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)cc1 15775248 XKPVKOJDGZSYQS-UWTUAPKISA-N 451.266 1.078 0 50 JDAA COC(=O)C[C@@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)OC 16031078 CIBVHXMJGRHACL-GOSISDBHSA-N 497.456 1.831 0 50 JDAA biogenic CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@](=O)C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 56898865 NBPVNGWRLGHULH-CSOWVJSESA-N 477.626 1.802 0 50 JDAA in-man NC(=O)c1cc(C(=O)NC[C@H]2CC3(CCC3)CN2C(=O)[C@@H]2CC(=O)c3ccccc3O2)on1 1875361476 STLJSSVBHSZYDW-YJYMSZOUSA-N 452.467 1.309 0 50 JDAA CCn1c(O)nc2cc(C(=O)N[C@H]3CCN(Cc4ccc(OC)cc4OC)C3=O)ccc2c1=O 2325827088 UVODTBDQDLVNIQ-SFHVURJKSA-N 466.494 1.670 0 50 JDAA O=C(N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)N[C@@H]1CCN(c2cc(O)nc(O)n2)C1 2325878708 ZBQJBGGIJNVUEF-ZIAGYGMSSA-N 480.447 1.586 0 50 JDAA COC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19891994 PAYVYPBIOYNRJK-FQEVSTJZSA-N 466.494 1.411 0 50 JDAA COc1ccc(CN2C(=O)[C@@H](CC(=O)N3CCN(CCc4ccncc4)CC3)N=C2O)cc1 253535678 AYYIFSADPQRUGA-OAQYLSRUSA-N 451.527 1.492 0 50 JDAA CC(=O)N(C)CC(=O)N1CC(NC(=O)Cc2c[nH]ccc2=O)(c2ccc(Br)cc2)C1 2325826450 BMCLNNPSRNOBHA-UHFFFAOYSA-N 475.343 1.012 0 50 JDAA Cc1ccc(O[C@@H](C)C(=O)N(C)C[C@H]2CCCN2C(=O)[C@@H]2CC(=O)NC(=O)N2)c(Br)c1 2325876769 ATGXQCDYCLRKJR-LZWOXQAQSA-N 495.374 1.572 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(NCc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 638051 NRIAGGDMRGKPFI-SFHVURJKSA-N 479.537 1.803 0 50 JDAA COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 3875327 MIFGOLAMNLSLGH-QOKNQOGYSA-N 467.494 1.029 0 50 JDAA in-vitro CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5225433 SFPJWGSCKNLJIL-KRWDZBQOSA-N 465.553 1.367 0 50 JDAA biogenic NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 8854675 VPAJEQSNUYVGAL-UHFFFAOYSA-N 479.470 1.930 0 50 JDAA Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)c1sccc1Cl)C2 14530647 JEOKHNXZSAWGGR-UHFFFAOYSA-N 451.980 1.786 0 50 JDAA CCOc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O 19520213 VMAFHQBXVDGIFE-UHFFFAOYSA-N 475.567 1.924 0 50 JDAA COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](C)c3nnc4ccccn34)C2=O)cc1 223241389 GEXWSFFBIPIHDC-QAPCUYQASA-N 450.499 1.858 0 50 JDAA Cn1ncc2ncnc(NCCCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)c21 2325896798 HEPJDYYWMGELBS-MRXNPFEDSA-N 476.497 1.069 0 50 JDAA COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)C2=O)cc1 4058188 HRRFTGUQEIPVJM-HSZRJFAPSA-N 498.605 1.934 0 50 JDAA O=C(N/N=C(\c1nc2cc(Cl)ccc2[nH]c1=O)[C@@H](O)[C@H](O)CO)c1ccc(Cl)cc1 15775250 XKPVKOJDGZSYQS-XRIAWKCESA-N 451.266 1.078 0 50 JDAA O=C1N[C@H]2CN(C(=O)CCc3cccc(Cl)c3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952865335 WETIYSRVKKLCLT-FPOVZHCZSA-N 496.955 1.878 0 50 JDAA O=C(c1sccc1S(=O)(=O)NCc1cccs1)N1C[C@]23CCC[C@]2(C1)C(=O)NC3=O 1875322451 UAECORTXMSEBLA-OALUTQOASA-N 465.578 1.557 0 50 JDAA Cc1conc1C(=O)NC[C@H]1CC2(CCOCC2)CN1C(=O)c1cnc2c(=O)[nH]ccc2c1 1875359164 WPJSGQGTSBMRHV-QGZVFWFLSA-N 451.483 1.661 0 50 JDAA O=C(O)c1ccc(CN2C(=O)C[C@H](N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1 2325879954 NOMAKZZBNGDITM-FQEVSTJZSA-N 489.525 1.548 0 50 JDAA Cn1c(O)nc2cc(C(=O)NCCCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)ccc21 2325895253 LNCFAVNZSIFKSW-LJQANCHMSA-N 489.488 1.043 0 50 JDAA C[C@@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20784657 WTBBPWDHRUYOBD-QHCPKHFHSA-N 462.978 1.764 0 50 JDAA C[C@]1(c2ccc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)CC[C@]34C)cc2)NC(=O)NC1=O 915069618 USQPUHVOQMRKLK-DNQXCXABSA-N 461.478 1.679 0 50 JDAA O=C(C(=O)N1CC[C@H](Cc2ccccc2)C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 1875329186 IXLRUVVGFDZTDF-NFBKMPQASA-N 463.534 1.588 0 50 JDAA CCOCc1cn([C@@H]2C[C@H](C(=O)OC)N(C(=O)C[C@@](O)(c3ncc(C)o3)C(F)(F)F)C2)nn1 1875357302 AOKWTHYUTDDXMA-HBUWYVDXSA-N 475.424 1.266 0 50 JDAA O=C1NCCCN(C(=O)c2cnc(O)[nH]2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2100534142 VSCJQUDHFYHZCJ-XOVJRCOKSA-N 478.553 1.194 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCN=c4[nH]ccc5cccnc45)c3C2=O)C(=O)N1 2325897213 RCSMNOYIJKDKBF-GOSISDBHSA-N 472.505 1.757 0 50 JDAA COc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 2811853 YLSSZLOIDGJULL-UHFFFAOYSA-N 498.579 1.529 0 50 JDAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CCN(C)C)C2=O)C1 14989450 ZXYACPPJKFLGJM-MZNJEOGPSA-N 461.534 1.576 0 50 JDAA O=C1C[C@H](N2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)C(=O)N1Cc1ccccc1 101365614 PBYFCNZSOJYRQZ-SZPZYZBQSA-N 460.534 1.259 0 50 JDAA C[C@@]1(CNC(=O)c2cncc(-n3ccnn3)c2)CCCN(C(=O)Cc2ccc3nn[nH]c3c2)C1 1875360364 GKZGEICBQROIKS-QHCPKHFHSA-N 459.514 1.535 0 50 JDAA COc1cc2ccc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(C)=O)CCCNC2=O 2356161453 WKEGFRZHCNFIPO-QFIPXVFZSA-N 486.573 1.469 0 50 JDAA Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2C)n(C)c1=O 1119654 XWPIWPSIMSAYOL-UHFFFAOYSA-N 478.962 1.192 0 50 JDAA COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 8739315 RPHXBVOPPUTUES-XDWAVFMPSA-N 454.428 1.157 0 50 JDAA biogenic,in-vitro Cn1nc(C(=O)N2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)ccc1=O 12076729 CCTJGCBVPFEHFY-OAQYLSRUSA-N 451.571 1.803 0 50 JDAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)[C@H](C)CC(C)=O)CC3)c1 14883765 ASZUKLADQISBDS-MRXNPFEDSA-N 469.538 1.795 0 50 JDAA C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C[C@@H](C)O1 16475652 OUUANKGJOCSFOK-OKILXGFUSA-N 476.375 1.854 0 50 JDAA Cc1nsnc1C(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875240381 BULZEQGOQLQUAV-NVTAWBTOSA-N 480.594 1.535 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)NCc4noc5c4CCCCC5)cc3C2=O)C(=O)N1 2325886799 JRBWOBVMRIHIPU-LJQANCHMSA-N 465.510 1.704 0 50 JDAA CN1CCCCC[C@@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccncc2)C1 39337993 MCNBKBVNLILQFV-DHIUTWEWSA-N 458.603 1.939 0 50 JDAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(Cn3cnnn3)cc2)CCCN1 1875240312 QMWNUANGBQVKIC-QFIPXVFZSA-N 489.580 1.754 0 50 JDAA COC(=O)CCS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CCC(=O)OC)cc2)cc1 1234558 AXZULYGNGXWAIX-UHFFFAOYSA-N 468.549 1.951 0 50 JDAA COc1cc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc(OC)c1OC 12279681 UTLQRSLGRBASAA-IBGZPJMESA-N 467.592 1.609 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](SCCOc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 239309698 HTRZOVQXKXBCEX-RTOMLYRKSA-N 484.523 1.882 0 50 JDAA biogenic Cc1[nH]nc(C(=O)N2CCC[C@@H]([C@H]3CCCN(C(=O)Cc4cc(O)nc(O)n4)C3)C2)c1Cl 1875322601 YIUBPGCLUBXCFJ-UONOGXRCSA-N 462.938 1.906 0 50 JDAA Cc1oc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnc4n3[C@H](C)CCC4)CC2)c1C(=O)O 2325827871 SIBVBUJOVOTEQF-GFCCVEGCSA-N 450.517 1.835 0 50 JDAA Cc1cccc(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325897251 RXRFTMYIHKWNBX-FQEVSTJZSA-N 476.533 1.947 0 50 JDAA Cc1ccc2c(CCNS(=O)(=O)c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)c[nH]c2c1 2325899005 INRKBVXSMUMDLT-FQEVSTJZSA-N 480.546 1.758 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2 20363332 JXUGJFWCFYJHHY-OAHLLOKOSA-N 475.492 1.829 0 50 JDAA NS(=O)(=O)c1ccc(CN[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 96471170 SUXBCJKUIIPOLI-HNNXBMFYSA-N 485.303 1.360 0 50 JDAA CCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 239338799 LGOAXZLLIJEMGB-DVJXIFHOSA-N 582.654 1.501 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)CN1CCOc3ccccc3C1)CCCC(=O)NCCO2 1857671390 VYBOCGMZUQFYLI-UHFFFAOYSA-N 494.592 1.737 0 50 JDAA O=C(N[C@@H]1CC[C@H](CS(=O)(=O)NCc2cn([C@H]3CCOC3)nn2)C1)OCc1ccccc1 1875320149 ITDAWOMTJJAAQH-NSHGMRRFSA-N 463.560 1.754 0 50 JDAA CC(=O)N[C@@H](CC(=O)N1CCCCC2(C1)CN(C(=O)c1cc3sccc3s1)C2)C(N)=O 1875322308 OUWMGKIBTXVNTR-AWEZNQCLSA-N 462.597 1.798 0 50 JDAA CC(C)[C@H]1CN(CCc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CCS1 1875355391 IZEHDLKNXXIFDS-NHCUHLMSSA-N 482.610 1.644 0 50 JDAA O=C(c1cccc(S(=O)(=O)NCCOc2ccccc2)c1)N1CCN(c2ncccn2)CC1 4196517 FWAPWSQYTZUUHU-UHFFFAOYSA-N 467.551 1.796 0 50 JDAA CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)Cn2cnnn2)CC1=O 14531448 JQMDGVRVDSSKNU-INIZCTEOSA-N 456.425 1.236 0 50 JDAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)C3=NNC(=O)CC3)CC2)n(C)n1 14960702 JZNPXDLXDREZLH-OAQYLSRUSA-N 464.570 1.916 0 50 JDAA COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 15799002 JTCQPELIIIJMID-GOSISDBHSA-N 485.518 1.986 0 50 JDAA C[C@@]1(C2CCN(C(=O)/C=C/c3ccc(F)cc3F)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20601766 YMJZYCSRBDOSSC-JURIHQFCSA-N 476.524 1.859 0 50 JDAA COc1ccc(S(=O)(=O)Nc2cccc(CNC(=O)N=c3ccn(CC(=O)N(C)C)[nH]3)c2)cc1 1875326593 FTTKMTNIHWJLNB-UHFFFAOYSA-N 486.554 1.524 0 50 JDAA COc1ccc2cc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2n1 1875351650 DGZUXHJHGXIROL-CQSZACIVSA-N 488.522 1.776 0 50 JDAA CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ncc(-c2ccccc2)cn1 2461281 LBFGFGIVJYCVMP-UHFFFAOYSA-N 461.525 1.904 0 50 JDAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cnn(COCC(F)(F)F)c3)C2)c(C)n1 2808600 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ASRSEFAMCKLRMH-KRWDZBQOSA-N 463.966 1.845 0 50 JDAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)c1cccc(C)c1C)CC2 23130378 ABBGMQZVQSSOMB-UHFFFAOYSA-N 483.565 1.661 0 50 JDAA COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@@H]12 238950852 ZYSOJQMXEAXESM-SAOCDVCDSA-N 457.533 1.478 0 50 JDAA C[C@@]1(C(=O)N[C@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)CCCCNC1=O 1875389571 SWRJVSWUCPOGJH-NTKDMRAZSA-N 458.526 1.670 0 50 JDAA Cn1nccc1C(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356136033 DLEDRJCXWPAHIX-QRRVGDGBSA-N 476.581 1.499 0 50 JDAA CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)/C=C/c3ccc(C(N)=O)cc3)nc2)CC1 920037646 SBRFQIKVPHKZFX-LTSKSLEPSA-N 462.554 1.575 0 50 JDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cnc2cccnn12 1857741611 CISFSQJDGGFKKQ-ZWKOTPCHSA-N 462.510 1.340 0 50 JDAA CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)COCCc2cn(C[C@H](O)c3ccc(Cl)cc3)nn2)C1 1875353962 MFUZAYZIFAVMSA-QYZOEREBSA-N 466.922 1.315 0 50 JDAA O=C(CNC(=O)[C@H]1CCC[C@H]1Cc1ccccc1)NCc1cn(Cc2nc(C(=O)O)co2)nn1 1875355405 JNJVSSYUIUWNNA-WMZOPIPTSA-N 466.498 1.404 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCN=c4nc(C(F)(F)F)cc[nH]4)c3C2=O)C(=O)N1 2325896795 HEDYBMZKFWPEDZ-AWEZNQCLSA-N 490.442 1.623 0 50 JDAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 252694931 RZCZBMXJNMINTF-OVYGPGRDSA-N 489.635 1.506 0 50 JDAA biogenic COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1 206248749 ZMSNJBOJTSQEDE-HXUWFJFHSA-N 451.527 1.682 0 50 JDAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n3[C@H]3c4ccccc4O[C@@]312 245254034 XUTCDQQYZSBUMS-SSSDLYGPSA-N 464.499 1.368 0 50 JDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccn1 245256580 RORCOPKIEBCORA-QAQDUYKDSA-N 462.547 1.738 0 50 JDAA CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c1 1875326692 SBOQIQPFSJCSGC-UHFFFAOYSA-N 478.958 1.851 0 50 JDAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)OC)c1C 35677835 ORCHHDOYQLALFW-FXZADZHQSA-N 452.536 1.692 0 50 JDAA Cc1cccc2oc(CCN=c3ccc(S(=O)(=O)N4CCN(C(=O)[C@H]5CCCO5)CC4)c[nH]3)nc12 1875350623 UZHZQDLCLCQPAD-HXUWFJFHSA-N 499.593 1.620 0 50 JDAA COCCN1C(=O)C[C@](CC(=O)N(C)CCCN2CCOCC2)(c2ccccc2Cl)C1=O 20452385 VIGKKTGHDYNJGB-HSZRJFAPSA-N 465.978 1.554 0 50 JDAA COc1cc2ncn(CC(=O)N[C@@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC 207895370 NZNUESWBQPUJHN-HSZRJFAPSA-N 482.537 1.619 0 50 JDAA O=C1NCCCN(C(=O)CCCc2cn[nH]c2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2100534259 ZWOGFVCHFNDVCH-DVBNTOJCSA-N 490.608 1.807 0 50 JDAA C[C@H](C(=O)N[C@@H]1COC[C@@H]1NC(=O)[C@H]1NC(=O)C[C@@H]1C(F)(F)F)c1ccc(Br)s1 2325878516 RZADUUOQSFQEEY-YFHXEIQVSA-N 498.321 1.681 0 50 JDAA CC(C)n1cc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)nn1 2325897980 OLKYPEHLKYFGRJ-INIZCTEOSA-N 496.528 1.274 0 50 JDAA COc1ccc(CN2C[C@@H](CN3CCN(C)CC3)C[C@@H](C(=O)NC[C@H]3CCCO3)C2)cc1OC 23353902 JCPPOKNKOYEQGD-DNVJHFABSA-N 474.646 1.685 0 50 JDAA C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H](O)C[C@H]3C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 229932392 ICVRXJQFTIXGAJ-BXDUAHAWSA-N 497.541 1.564 0 50 JDAA biogenic C[C@H]1C[C@@H](NC(=O)c2ccc(S(=O)(=O)NC(=O)c3ccn(C4CCC4)n3)cc2F)c2ncnn21 1875324473 ABHYHJFLPUFAKS-KPZWWZAWSA-N 487.517 1.893 0 50 JDAA CN1CC[C@H](C(=O)N2CC3(CCOCC3)C[C@@H]2CNC(=O)c2cncc3[nH]ccc23)CC1=O 1875361516 UCQZQVMTQJWLBO-DLBZAZTESA-N 453.543 1.559 0 50 JDAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC[C@H](c5ccccn5)C4)cccc3C2=O)C(=O)N1 2325897555 ZEBYFKGDOVLMJP-JXFKEZNVSA-N 462.506 1.628 0 50 JDAA CC(=O)Nc1n[nH]c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)n1 9804835 QHBVOCBEJBQRRE-UHFFFAOYSA-N 460.907 1.363 0 50 JDAA CN(C[C@H]1COCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12152950 ACNAWVLMVWPFJY-RDPSFJRHSA-N 455.486 1.682 0 50 JDAA O=C1NCCN(C2Cc3ccccc3C2)[C@@H]1CC(=O)N1CCCN(C(=O)c2ccco2)CC1 12713861 NAIRCSHYVWPCQR-OAQYLSRUSA-N 450.539 1.312 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cscn2)C1 14535707 XUDHQJYNOGFEMU-IBGZPJMESA-N 458.584 1.924 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1cccc(OCCO)c1)CC2 19742025 XWNYQJDGOPOSNP-UHFFFAOYSA-N 467.522 1.809 0 50 JDAA COc1ccc(N2C(=O)[C@H]3[C@@H](SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]43)C2=O)cc1OC 245312794 XCAGESCLQNEERK-LZLYRXPVSA-N 454.460 1.887 0 50 JDAA COc1ccc(C(=O)CNS(=O)(=O)c2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)cc1 263585968 OKQFBBNKPVPAFY-UHFFFAOYSA-N 462.480 1.222 0 50 JDAA biogenic O=C1CN(C(=O)c2cn3cccnc3n2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857710685 KENZMMMGSMXQIE-UHFFFAOYSA-N 456.890 1.154 0 50 JDAA CCN=c1[nH]c(C(=O)N2Cc3nccn3C[C@H](NC(=O)[C@@H](F)Cc3ccccc3)C2)cs1 1875355043 YDMBIENIFRAFLX-IRXDYDNUSA-N 456.547 1.915 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1 4195802 YHJFYGDZVTVVJQ-KRWDZBQOSA-N 453.561 1.705 0 50 JDAA Cc1nc(C)c(C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)s1 14540948 ITZXORXHRCNCAF-LJQANCHMSA-N 454.556 1.958 0 50 JDAA COc1cccc(N2C(=O)C[C@H](N3CCN([C@H]4CC(=O)N(c5cccc(OC)c5)C4=O)CC3)C2=O)c1 100043884 POVQCMMBRALZBK-VXKWHMMOSA-N 492.532 1.285 0 50 JDAA COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 245253879 IIMWOQANWNZMRW-ZSTWQFLISA-N 467.909 1.934 0 50 JDAA O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1 751218490 OSZFWAAJFSXFJC-RUZDIDTESA-N 496.589 1.871 0 50 JDAA Cc1cc(C(=O)N2CCCNC(=O)c3ncccc3OCCNC(=O)CCC2)c2c(C)noc2n1 1857707910 PQZQIAILPPSSDL-UHFFFAOYSA-N 480.525 1.786 0 50 JDAA COc1ccc(NC(=O)COc2ccc(C(=O)NCCC(=O)N3CCN(C)CC3)cc2OC)cc1 1875308906 HGQODIQBDIPKGD-UHFFFAOYSA-N 484.553 1.615 0 50 JDAA O=C(c1cccnc1NCC1=NO[C@@H]2COC[C@H]12)N1CCN([C@H]2CCN(Cc3ccccc3)C2)CC1 2325825608 WRYVLUSFUZBGIE-QQKQFIJSSA-N 490.608 1.927 0 50 JDAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(Cc3ccc(C)cc3)C2)c1C(=O)OC 12037075 KKKKHYOZUISCED-HKUYNNGSSA-N 481.509 1.885 0 50 JDAA CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H]1O 239203227 RZPAKFUAFGMUPI-YGKKMRQASA-N 687.868 1.909 0 50 JDAA biogenic COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NC[C@@H]3CCCO3)CC2)cc1 245312334 ULEJUFXJLASIHC-JPLJXNOCSA-N 481.615 1.580 0 50 JDAA Cn1ccc(C(C)(C)CNS(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)n1 2325825523 TUDKHAUUFRTBDB-UHFFFAOYSA-N 456.366 1.629 0 50 JDAA CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)CN1C(=O)c3ccccc3C1=O)C2 11785991 PLXLPEXUTZKCSI-UHFFFAOYSA-N 470.551 1.400 0 50 JDAA COC(=O)c1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCN(C)C4)n3CC2)cc1 14878709 DSPHGQPBJWJYIZ-HXUWFJFHSA-N 454.575 1.124 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1nn(C)c(=O)c3ccccc13)CCCC(=O)NCCO2 1857708245 XNSZLPYDFNCEJA-UHFFFAOYSA-N 491.548 1.403 0 50 JDAA Cc1c(C(=O)N2CCC[C@@H](Cn3cc(-c4cccc(F)c4C(=O)O)nn3)C2)nnn1-c1cnn(C)c1 1875355751 OZEAUOKMEFXIHD-OAHLLOKOSA-N 493.503 1.957 0 50 JDAA CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc2c(=O)n(CC)c(O)nc2c1 2325864695 XFECXWOYFACTGM-DOTOQJQBSA-N 474.514 1.650 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)[C@@H]4CC(=O)N(c5ccccc5F)C4)cc3C2=O)C(=O)N1 2325886807 KEKZPQWZXNXSKF-UZLBHIALSA-N 478.480 1.256 0 50 JDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CCN(c5nccs5)CC4)ccc3C2=O)C(=O)N1 2325901762 WXYDPYSLJMKTTC-INIZCTEOSA-N 454.512 1.258 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(S(=O)(=O)c4cc(C)ccc4C)CCN3C2=O)cc1 14531628 IAHAUWQQUUKSCQ-VQTJNVASSA-N 457.552 1.255 0 50 JDAA CCOc1ncccc1C(=O)N1CCC[C@@H](N2CCN(C(=O)[C@@H]3CCN(C)[C@@H]3C)CC2=O)C1 1776003377 LZLNUDNHFMCGGA-GUDVDZBRSA-N 457.575 1.096 0 50 JDAA N=c1[nH]c2cc(C(=O)N3CC[C@H]4CC[C@@H](NC(=O)C[C@@H]5CCC(=O)NC5=O)[C@H]3C4)ccc2o1 1875361610 WTGBWSVOSVDYJI-IARIHHJXSA-N 453.499 1.183 0 50 JDAA CCc1cc(C(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)on1 2325896903 KADPTVCZNKACQK-INIZCTEOSA-N 467.482 1.260 0 50 JDAA COc1ccccc1CCN(C)CC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325900082 KEBSYKSVLYYSNF-SFHVURJKSA-N 478.505 1.209 0 50 JDAA COc1cc(C(=O)OC[C@H](O)Cn2ccc(NC(=O)c3ccccc3)nc2=O)cc(OC)c1OC 12418581 ONNQWNVZQGUTKT-QGZVFWFLSA-N 483.477 1.739 0 50 JDAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)NC(=O)[C@H](C)N)ccc12 13538247 FVRLYIFIDKXFHU-YRNRMSPPSA-N 464.522 1.619 0 50 JDAA in-vitro Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2 14975218 WIWQNAANDZCMNT-LJQANCHMSA-N 485.610 1.187 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14995042 VZWCLBGZORLERR-MRXNPFEDSA-N 456.543 1.382 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(Cc1nccc(OC)c1OC)CCCNC2=O 1857711454 ARVGOBXLTFRNMK-UHFFFAOYSA-N 458.515 1.238 0 50 JDAA CCCOC(=O)c1c(NC(=O)C2CCN(S(C)(=O)=O)CC2)sc(C(=O)N(C)C)c1C 2803925 OTSGOAKNHQOEGE-UHFFFAOYSA-N 459.590 1.935 0 50 JDAA COc1ccc(C(C)=O)c(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 25691777 PLZGOCZPZIQDRL-USWKJHDZSA-N 496.465 1.360 0 50 JDAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 252693877 GOLGTBLFHKRDDP-MGXIVBFVSA-N 453.926 1.992 0 50 JDAA biogenic CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253498288 DWFUJLNDNATWOD-CUUWFGFTSA-N 466.439 1.351 0 50 JDAA biogenic O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1 9746230 SOZZTFUXIXAWTC-UHFFFAOYSA-N 494.575 1.969 0 50 JDAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)CC1 16393776 JDNLVFUGZPFHOM-UHFFFAOYSA-N 462.366 1.824 0 50 JDAA COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(N3CCN(C)CC3)nc(C)n2)CC1 21794956 XETQRTCZRSBCMT-UHFFFAOYSA-N 460.604 1.365 0 50 JDAA CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2C[C@H]1O 31518148 OHVJCFZJKPEJRL-XZCYHHARSA-N 458.463 1.698 0 50 JDAA biogenic,in-vitro CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 169697297 FYPKLJZUFDBZSY-ATCQHAHASA-N 474.561 1.890 0 50 JDAA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(-c2nnn(CC(=O)O)n2)cc1 218374660 DIYLMYKRKYJYGE-HNNXBMFYSA-N 453.411 1.682 0 50 JDAA C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)C[C@H]1COc2ccccc2O1 248104119 IHRBPIWOZCOWQD-HKUYNNGSSA-N 475.567 1.806 0 50 JDAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)c1onc3c1CCCC3)CC2 820718236 KMUAKRCREGADSQ-DNVCBOLYSA-N 456.547 1.693 0 50 JDAA CC(C)Cn1nc(CC(=O)NCCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccccc2c1=O 888090825 WRKPAOXSAIABJU-UXHICEINSA-N 475.593 1.992 0 50 JDAA COc1cc2ccc1OCCn1cc(nn1)CCCC(=O)N1CCC3(CC1)CO[C@@H](CNC2=O)C3 1704324446 QTYXXDWEFDHTEP-HXUWFJFHSA-N 483.569 1.830 0 50 JDAA Cc1cc(C)nc(SCC(=O)NS(=O)(=O)c2coc(C(=O)NC3(c4ncccn4)CC3)c2)n1 1875342327 LDIFYENKWIJMAY-UHFFFAOYSA-N 488.551 1.493 0 50 JDAA Cc1c(C(=O)N2CCC[C@H](Cn3cc(-c4cccc(F)c4C(=O)O)nn3)C2)nnn1-c1cnn(C)c1 1875355750 OZEAUOKMEFXIHD-HNNXBMFYSA-N 493.503 1.957 0 50 JDAA C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)C(F)(F)c2cnc(O)nc2O)CC1 1875359963 VAFKGSORPOMHPV-ZDUSSCGKSA-N 460.441 1.859 0 50 JDAA C[C@@H](CN1CCOC[C@@H]1C)NC(=O)c1ccc(C(=O)N[C@H](C)CN2CCOC[C@@H]2C)s1 2325721173 GLBHJKWHZLMZHN-MHORFTMASA-N 452.621 1.426 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2c(C)cccc2C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245256980 VGQCYHFFSRXOKZ-DKBNTXJOSA-N 451.472 1.338 0 50 JDAA COC[C@]1(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)OCCc2ccccc21 1298736311 GORPTZFMEUQXOV-QNIAMRLHSA-N 456.514 1.561 0 50 JDAA CNC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCc1nc(O)c2cnn(C)c2n1 1465050830 AOLNDAMABZYQNW-UHFFFAOYSA-N 450.421 1.795 0 50 JDAA CC(=O)OC[C@H]1O[C@H](Oc2ccccc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524748 PLWVGIQOXJMZGF-RMMWZPCPSA-N 458.847 1.802 0 50 JDAA COc1cc(OC)cc([C@H](O)CNC(=O)NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)c1 1875318823 VTJWVEGEBUFNKR-WMZHIEFXSA-N 470.570 1.934 0 50 JDAA CC(C)C[C@H](C(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2)C1)N1C(=O)c2ccccc2C1=O 2325851429 ZMGYVKGACXSEQR-JRGCBEDISA-N 454.571 1.804 0 50 JDAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)c1ccc[n+]([O-])c1)CC2 11880538 AQOKFFYTRJKHHF-UHFFFAOYSA-N 481.480 1.727 0 50 JDAA CCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N3C2)cnn1-c1ccccc1 14750544 KICJYEXGEGXQLG-OEOAZWSVSA-N 487.560 1.971 0 50 JDAA CC1(C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@](C)(O)C3 247949884 YCCXOTBTLJGELG-APHUKHBNSA-N 468.631 1.965 0 50 JDAA biogenic Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)Cn1nc2ccccc2n1 1857714148 UCITVRUYKDAKQE-RBUKOAKNSA-N 476.537 1.428 0 50 JDAA O=C(c1cc2ncc(Br)cn2n1)N1CCN(S(=O)(=O)c2cccs2)CC1 2808882 IDMLUPGRIFZOHR-UHFFFAOYSA-N 456.347 1.700 0 50 JDAA CC[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 6552539 QCOZNACVOHCDTQ-XLIONFOSSA-N 465.597 1.665 0 50 JDAA COCCN1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)CC1 14996871 DXQTWXZOPSFZQQ-SANMLTNESA-N 464.566 1.768 0 50 JDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2 39344823 FAGMDQGEGMBQCD-RTWAWAEBSA-N 495.624 1.880 0 50 JDAA COc1cc2nc(C)n(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)c2cc1OC 225421769 OKJHSCJQQHCLBN-CVEARBPZSA-N 450.495 1.530 0 50 JDAA biogenic CCN(C(=O)[C@H](C)Sc1nnc([C@H]2COc3ccccc3O2)n1C)[C@H]1CCS(=O)(=O)C1 248070205 XGCRAUXYAPHTGW-GRDNDAEWSA-N 466.585 1.844 0 50 JDAA CCOC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)CC(=O)C[C@@H]5OC(C)(C)OC[C@]54[C@@H]3[C@H](O)C[C@@]12C 253602063 OGGZMHPAAAAXHP-VPQIUXEISA-N 466.571 1.720 0 50 JDAA CSCC[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)cn1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 2325822328 QOQVEXCAQLXOHV-MELADBBJSA-N 459.977 1.837 0 50 JDAA CC(C)(C)c1nc[nH]c1S(=O)(=O)NCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 2325874467 NOUZWWUPNBNDAF-OAHLLOKOSA-N 456.590 1.643 0 50 JDAA O=C1CC(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@@H]2CCN(Cc3ccccc3)C2)CC(=O)N1 2325877657 WPBVVLIEDSPTCU-OPJGWUQDSA-N 474.561 1.460 0 50 JDAA CC(C)OC(=O)N1CCC(NC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325887067 SMSRSBOQTYEZGF-SFHVURJKSA-N 456.499 1.187 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4cccnc4C(F)F)cc3C2=O)C(=O)N1 2325896261 VEQWPOBBXLCHQC-MRXNPFEDSA-N 470.432 1.783 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(Nc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 637857 IDCLPQOEBLOJGT-INIZCTEOSA-N 451.483 1.626 0 50 JDAA CCOc1cc(CN2CCc3nnc([C@H](C)NC(=O)C4CCN(C)CC4)n3CC2)ccc1O 11782872 SJOKABSMBKOOLB-KRWDZBQOSA-N 456.591 1.960 0 50 JDAA COc1cc(C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O 256371642 BTDVYOKUHWMJJD-OAHYEPSDSA-N 497.500 1.907 0 50 JDAA biogenic Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc21 263588237 QRPAUMDGLDWTLS-SFHVURJKSA-N 464.588 1.718 0 50 JDAA CC1(C)NC(=O)C[C@@H]1C(=O)N1CCC(Cc2cn([C@@H]3CCCCC[C@H]3O)nn2)(C(=O)O)CC1 1875355783 QFMNOSFHZVGDKK-KZNAEPCWSA-N 461.563 1.295 0 50 JDAA Cc1cc(S(=O)(=O)NC(=O)C2CCN(S(=O)(=O)c3ccn(C)c3)CC2)cc(C)c1C 2325702322 VRERWVZMHBIVDF-UHFFFAOYSA-N 453.586 1.856 0 50 JDAA COC(=O)CN(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12054796 FKTPFRNBGFOMEY-XMMPIXPASA-N 453.495 1.569 0 50 JDAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3nonc3C)CC2)(c2ccccc2C)C1=O 14994373 GPYOUBGDGXSXAD-XMMPIXPASA-N 469.542 1.459 0 50 JDAA O=C(O)[C@H]1O[C@@H](O[C@@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O 31290884 IWOJSSFCRQKNKN-ZPZURBKOSA-N 497.287 1.667 0 50 JDAA endogenous,world COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cccc(-c3cn[nH]c3)c1)CCCNC2=O 1857712296 UYLHEZHTDJWIQC-UHFFFAOYSA-N 477.521 1.856 0 50 JDAA COc1cc(OC)cc([C@@H](O)CNC(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)c1 1875318824 VTJWVEGEBUFNKR-XXBNENTESA-N 470.570 1.934 0 50 JDAA O=C1NCCCN(C(=O)Cc2cnc[nH]2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2356133815 GBHXSOGHQMUSGR-HEKZAOSPSA-N 476.581 1.417 0 50 JDAA COC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cnn(C)c1C 13959697 NGCGPGKBUHNOSL-ACEGTKJHSA-N 498.561 1.476 0 50 JDAA COc1ccc(CN2C[C@@H](CN3CCCC3)C[C@@H](C(=O)NCCN3CCNC3=O)C2)cc1OC 14535193 IRAAIVJEGYTUQS-NHCUHLMSSA-N 473.618 1.379 0 50 JDAA Cc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 248093883 YKXYXJQDIWYDHI-LAUBAEHRSA-N 484.578 1.796 0 50 JDAA COc1ccc([C@H](CC(=O)N[C@H]2C=CS(=O)(=O)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588118 PHDOQXPKMUHNBC-ZFWWWQNUSA-N 479.507 1.629 0 50 JDAA COC(=O)c1cc2ccccc2n1Cc1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 1875356407 VBSNXGQLCVYBDA-OAQYLSRUSA-N 498.499 1.818 0 50 JDAA COc1ccc(S(=O)(=O)N[C@H](C(=O)N(C)CCC2CCN(c3ccncc3)CC2)[C@H](C)O)cc1 2325849084 FRGPMHYDNNYXCR-MBSDFSHPSA-N 490.626 1.883 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)[C@@H](C)C2)cc1 14101766 RPOMLPFDRRVCSU-HNNXBMFYSA-N 494.595 1.687 0 50 JDAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(CCOC)CC2)(c2ccccc2Cl)C1=O 19743472 WIKJRAFFBCCLIS-HSZRJFAPSA-N 465.978 1.554 0 50 JDAA CNC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@@H]3C2=O)c1 226896392 WTJWQWIBOHNIMW-XYJFISCASA-N 465.487 1.533 0 50 JDAA COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 230016571 RBPAMSGCBPOMDZ-FMRKIWJVSA-N 455.898 1.650 0 50 JDAA biogenic COc1ccc([C@@H](CC(=O)NC2CCN(CC(N)=O)CC2)c2cc3c(cc2O)OCO3)cc1 824654543 LPHLVFSAIHZTGQ-GOSISDBHSA-N 455.511 1.717 0 50 JDAA biogenic CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 852352 XAIPWAKVVBHZRW-CQSZACIVSA-N 457.268 1.697 0 50 JDAA Cc1noc(C)c1CN1C[C@@H]2NC(=O)c3cccc(c3)OCCCn3cc(nn3)CO[C@H]2C1 952862869 NADUPLCEWRKTPF-VXKWHMMOSA-N 452.515 1.865 0 50 JDAA COc1ccc2cc1OCC(=O)NCCNCCCC(=O)NC[C@](CC1CC1)(C(=O)NC(C)C)C2 1857697633 FQIFTWDEWWJDOS-AREMUKBSSA-N 488.629 1.543 0 50 JDAA C[C@H](Oc1ccc(CO)cc1)c1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875356702 VKKBIIPWDOZNQE-LHSJRXKWSA-N 461.478 1.661 0 50 JDAA CSCC[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)cn1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 2325822327 QOQVEXCAQLXOHV-HZSPNIEDSA-N 459.977 1.837 0 50 JDAA COC[C@H](NCC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325900373 VYJMEBMEILRDBD-OALUTQOASA-N 464.478 1.004 0 50 JDAA O=C1CCCN1CCCN1C[C@@H](OCC2CC2)CN(C(=O)c2ccc(N3CCOCC3)cc2)CC1=O 14534671 XKGXRHVRLFWTFO-XMMPIXPASA-N 498.624 1.615 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cncs2)C1 14743162 FITRLHLAHBBGOF-IBGZPJMESA-N 458.584 1.924 0 50 JDAA C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O 136793223 IDFMBIWPULRZOJ-LPMWXLNZSA-N 463.659 1.764 0 50 JDAA Cc1cccc(NC(=O)N2CCC[C@H](C(=O)NS(=O)(=O)c3cccc(-c4nnnn4C)c3)C2)c1 917439631 SGECKQPLVZDUFP-KRWDZBQOSA-N 483.554 1.935 0 50 JDAA Cc1cccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325895491 BOZSALMIGMLAEP-LJQANCHMSA-N 476.489 1.084 0 50 JDAA Cc1cccc(N2CCN(C(=O)CNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)CC2)c1 2325897176 QFVNCZNKKQWJJB-HXUWFJFHSA-N 489.532 1.157 0 50 JDAA COC(=O)c1c(NC(=O)[C@H]2CC(=O)NN2Cc2ccccc2)sc2c1CCN(C(C)=O)C2 2865620 SXAKZHZHRXERQX-MRXNPFEDSA-N 456.524 1.684 0 50 JDAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 4552304 IVKAUWABBPXQJU-SFTDATJTSA-N 466.494 1.853 0 50 JDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(Cc3ccccn3)CC2)cc1C 12435255 UKHOGXZSBZBOEV-JOCHJYFZSA-N 451.571 1.434 0 50 JDAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)C1=C(C)OCCO1)CC2 14990156 YGRMQVHDSXHPHG-UHFFFAOYSA-N 474.535 1.981 0 50 JDAA Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1 15919345 UZTNXKMVLDEBFT-UHFFFAOYSA-N 452.443 1.644 0 50 JDAA CCCCN(C(=O)COC(=O)c1nnc(O)c2ccccc12)c1c(O)nc(=O)n(CCC)c1N 745883437 CKHMTTYWYZQRLS-UHFFFAOYSA-N 470.486 1.580 0 50 JDAA NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1 9008555 GYKNAOQSLYYSJV-KRWDZBQOSA-N 463.376 1.887 0 50 JDAA COc1ccccc1[C@]1(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC(=O)N(C)C1=O 19740355 HSIDGBYIVCFXOG-AREMUKBSSA-N 479.533 1.785 0 50 JDAA CCc1ccc(OC[C@H](O)Cn2c(NCCN(CC)CC)nc3c2c(O)nc(=O)n3C)cc1 19904676 CLAKAIHPNQOUBZ-QGZVFWFLSA-N 458.563 1.592 0 50 JDAA COc1ccc([C@H]2Cn3nnc(CN4CCC(NC(=O)C5CCN(C(C)=O)CC5)CC4)c3CO2)cc1 263619321 YCROJNLTZQEVIT-RUZDIDTESA-N 496.612 1.897 0 50 JDAA CCC(=O)N1CCC(C(=O)N2CCc3ncn4c3[C@@H]2c2cccc(c2)OCCCNC(=O)C4)CC1 1775983113 HULOCMSTBGHQEA-DEOSSOPVSA-N 479.581 1.905 0 50 JDAA COc1ccc([C@@H](NC(=O)N2CCNC(=O)[C@@H]2CCO)c2cccc(S(C)(=O)=O)c2)cc1 1875330526 SBVPUVUOYVUUFZ-VQTJNVASSA-N 461.540 1.081 0 50 JDAA O=C1C[C@H]2CCCCN2CCCN(C(=O)CNS(=O)(=O)c2cccs2)CCCCN1 2100533446 PKLNIBRWBBIDNX-QGZVFWFLSA-N 456.634 1.400 0 50 JDAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCCCC1 835547 KQNZSZOFVHRLBK-NRFANRHFSA-N 477.608 1.763 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)Cc1cccc(Cl)c1)CC2 12196436 OFRNAQVEOYCCOR-UHFFFAOYSA-N 485.928 1.759 0 50 JDAA CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12 13492626 NDCFGYFBDZLTJB-SMWKGLLFSA-N 469.715 1.060 0 50 JDAA in-vitro Cc1cccc(OCC(=O)NCCNC(=O)c2nc(Cn3cc(Br)cn3)no2)c1C 20417950 VKCCLNSHXUFSAS-UHFFFAOYSA-N 477.319 1.619 0 50 JDAA CC(C)(C)OC(=O)COCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C 142954041 SHLKHLOTTZARIZ-UHFFFAOYSA-N 466.568 1.769 0 50 JDAA Cc1ccc(CC(=O)NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(Br)c1 1875350086 ADBDTATYWWKMPF-UHFFFAOYSA-N 452.330 1.996 0 50 JDAA COc1ccccc1Cn1cc(C[C@]2(C(=O)O)CCCN2C(=O)CCc2ncc(C)[nH]2)nn1 1875356027 RIWVOFUOSPDFJZ-QHCPKHFHSA-N 452.515 1.988 0 50 JDAA Nn1cnn2c(SCC(=O)Nc3nnc(SCC(=O)Nc4ccc(Cl)cc4)s3)nnc12 3668951 MVBBLKRWILCEHG-UHFFFAOYSA-N 496.991 1.606 0 50 JDAA Cc1cnoc1C(=O)N1CCC2(CC1)CN(C(=O)[C@H]1CCS1(=O)=O)Cc1ccccc1O2 1875359262 ZLTOLBHHWNPDCF-GOSISDBHSA-N 459.524 1.566 0 50 JDAA CC(C)c1nc([C@@H]2CCCN2C(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)no1 2325895949 NBYBOVIPZPRAAV-IRXDYDNUSA-N 451.483 1.931 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325897195 QRPYYGIYQSYWCJ-GOSISDBHSA-N 456.480 1.207 0 50 JDAA CCOC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1 2586486 JSIWHTBANKWQGU-UHFFFAOYSA-N 486.597 1.775 0 50 JDAA CC1(C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC[C@@](C)([C@H](O)CO)C=C3CC[C@@H]12 253597612 QWWPCQGHWWNGET-JMLWVEIDSA-N 484.630 1.104 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4cnc5cc(O)ccc5c4)cc3C2=O)C(=O)N1 2325895286 RPIANKNDXQOQSS-OAQYLSRUSA-N 486.484 1.704 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629501 VWUYRLHHPQOASH-KRWDZBQOSA-N 465.510 1.494 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]3[C@@H](C)C(=O)C[C@@H](c5ccco5)N3C(=O)[C@H]24)CC1 252347117 XOYYBFLPFJVFEL-HKUPRPCKSA-N 483.521 1.381 0 50 JDAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(CC(N)=O)CC[C@@H]1OCc1cccc(c1)O2 952857214 RKKLUGMZYDVGSU-GOTSBHOMSA-N 496.564 1.572 0 50 JDAA Nc1cccc(C(=O)N2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CC2)c2ccccc24)n1 1875240461 SSLURYTWMRKAEQ-CMPWMSKVSA-N 474.565 1.352 0 50 JDAA Cc1oc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3csc(NC(=O)C(C)C)n3)CC2)c1C(=O)O 1875346235 XJULPKCKIQNPDG-UHFFFAOYSA-N 498.583 1.721 0 50 JDAA CCOC(=O)/C=C1/SCC(=O)N1CCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 208825053 YLLILIIRFJICDW-QGOAFFKASA-N 457.549 1.112 0 50 JDAA COC(=O)C1=NN(C(C)(C)CC(C)=O)[C@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 226932047 RUXWFTJDKZORHJ-DZGCQCFKSA-N 450.289 1.909 0 50 JDAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@H]23)ccc1O 238923562 OVDSQHZLEDMWIU-YDCIURGUSA-N 488.543 1.709 0 50 JDAA COc1ccccc1[C@H](CNC(=O)CN1C(=O)CCC1=O)NC(=O)c1nn(C)c(Cl)c1Cl 1875322626 YZGYMGZTXRKCTP-LBPRGKRZSA-N 482.324 1.472 0 50 JDAA O=C(NCc1ccc(OCCO)cc1)c1cncc(-n2cc(CN3CCCC[C@H]3C(=O)O)nn2)c1 1875353715 DDRFWAIACHLZKK-QFIPXVFZSA-N 480.525 1.403 0 50 JDAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C(N)=O)c1C 23095777 FSSIQCPHTIWZIO-UHFFFAOYSA-N 488.566 1.817 0 50 JDAA COc1ccc(CN2C[C@@H](CN3CCN(C)CC3)C[C@@H](C(=O)NC[C@@H]3CCCO3)C2)cc1OC 23353899 JCPPOKNKOYEQGD-ZLNRFVROSA-N 474.646 1.685 0 50 JDAA O=C(C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CCN(C(=O)c2nc[nH]n2)CC1 299769953 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JDAA O=C(OCc1ccc(S(=O)(=O)N2CCCC2)o1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 727196081 XMELFWNPEOFORB-MJGOQNOKSA-N 478.523 1.879 0 50 JDAA C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 729262006 ARFYPHXSYFMFGB-QRWLVFNGSA-N 468.539 1.672 0 50 JDAA O=C(CCCC(=O)NC[C@@H]1CCC[C@@H]1N1CCOCC1)NC[C@@H]1CCC[C@@H]1N1CCOCC1 2325719275 IWWSRNZZWQVFBT-MLCQCVOFSA-N 464.651 1.391 0 50 JDAA COC(=O)[C@@H](Cc1ccsc1)NC(=O)[C@@H](CCC(N)=O)n1cc(-c2cn3ccccc3n2)nn1 2325850958 LZDQELDFDTUUDL-CRAIPNDOSA-N 481.538 1.361 0 50 JDAA COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCN(c3ccccn3)C2)cc1 2325865034 KHKKTDWYPBFIFT-IBGZPJMESA-N 462.572 1.374 0 50 JDAA CN(C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)[C@H]1CCCN(c2ccccc2)C1=O 2325886820 KRHROPGSULOQQD-SFTDATJTSA-N 474.517 1.715 0 50 JDAA COc1cccc(N2CCN(C(=O)C[C@@]3(c4ccccc4OC)CC(=O)N(C)C3=O)CC2=O)c1 12509427 ZZKCSPPVGKCSHH-RUZDIDTESA-N 465.506 1.596 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)C2CCOCC2)C1 14533090 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CC(=O)OC[C@@H]1O[C@H](Oc2cccc(O)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 25691474 OYPBQTZFOSZANO-NDYOWHOSSA-N 482.438 1.057 0 50 JDAA CC(=O)N[C@@H]1[C@H](OC(=O)COc2ccc(Cl)cc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 239403361 RWHQILFVSQZCFE-GMISPTPDSA-N 529.926 1.227 0 50 JDAA CN(C)CC(C)(C)C(=O)NC[C@@H](NC(=O)C[C@H]1NC(=O)NC1=O)c1ccc2ccccc2c1 1875334673 YMLMMHSEYDIYCY-RTBURBONSA-N 453.543 1.299 0 50 JDAA NC(=O)c1n[nH]cc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325850614 CQSSEQFVAAWIQV-ZDUSSCGKSA-N 456.322 1.453 0 50 JDAA O=C(O)Cn1ccc2c(NC(=O)c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)cccc21 2325896411 YBORFTVAIUNWDY-LJQANCHMSA-N 460.446 1.739 0 50 JDAA Cn1cc(NC(=O)c2ccn(Cn3nnc(-c4ccccc4)n3)n2)c(C(=O)NCc2ccco2)n1 2788161 WGBCOWGEWDELJL-UHFFFAOYSA-N 472.469 1.551 0 50 JDAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(Br)cnn3CC)C2)c(C)n1 2807895 BMESYUMMIGSLBK-CQSZACIVSA-N 487.424 1.907 0 50 JDAA COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccccc3)n2C)c1 2871792 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2325896127 RRAVSQUUEQMUIK-LJQANCHMSA-N 467.526 1.314 0 50 JDAA CC(=O)N(C)C(=S)N(C)C(=O)C[C@@H](c1cccc(Cl)c1)C1C(=O)N(C)C(=S)N(C)C1=O 2825548 GPNZQJDAYNOQGY-AWEZNQCLSA-N 483.015 1.867 0 50 JDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccn3)CC2)c(C)c1C 11841393 IAGGCGVFKQAASI-NRFANRHFSA-N 451.571 1.746 0 50 JDAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)c1cc(F)cc(F)c1)CC2 12191045 FVDWTTBUDNKWOS-UHFFFAOYSA-N 463.481 1.942 0 50 JDAA CC(C)C[C@@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)Cc1cc(F)ccc1F)CC2 12193209 HXTFVBSKJVUORH-LJQANCHMSA-N 462.545 1.949 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(C(=O)c3ccco3)CC2)(c2ccccc2Cl)C1=O 12282552 PDIIUNPOPSMMMM-DEOSSOPVSA-N 487.940 1.951 0 50 JDAA CCN(CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1 58133800 RPYKHIPWOARPOF-QHCPKHFHSA-N 452.603 1.519 0 50 JDAA C[C@H]1CN(C(=O)Cn2nnc(C(C)(C)C)n2)C[C@@H](C)N1Cc1cn(C[C@@H](O)Cc2ccccc2)nn1 1875338407 WVEGSLZNRGBNHK-JQVVWYNYSA-N 495.632 1.287 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 1140502 HSNHZTDASSVGIB-UHFFFAOYSA-N 494.595 1.689 0 50 JDAA Cc1ccc(OC[C@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1C 170624440 DYWCOQMEFRULKW-QGZVFWFLSA-N 450.499 1.487 0 50 JDAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 252694673 ODSSGDXDVMWCPA-QAETUUGQSA-N 484.594 1.293 0 50 JDAA biogenic O=C(N=c1nc[nH]n1-c1ncccn1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 1875315896 LZFAQBPZEZFXKQ-UHFFFAOYSA-N 481.460 1.537 0 50 JDAA O=C(C(=O)N1CC[C@H](Cc2ccccc2)C1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 1875329188 IXLRUVVGFDZTDF-OFNKIYASSA-N 463.534 1.588 0 50 JDAA O=C1C[C@@H](N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1 4058207 AJKYNIOLWYQIJP-HSZRJFAPSA-N 498.605 1.157 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1cccc(F)c1)CC2 19740893 GHCJFSMDKZBLHM-UHFFFAOYSA-N 457.502 1.834 0 50 JDAA CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 59065349 CXBGOBGJHGGWIE-BYYILIDTSA-N 456.539 1.641 0 50 JDAA biogenic,in-vitro COc1ccc2occ([C@@H](CC(N)=O)c3oc(CN4CCOCC4)cc(=O)c3O)c(=O)c2c1 253411846 PEPIVKFOBSEFOV-OAHLLOKOSA-N 456.451 1.300 0 50 JDAA biogenic CCn1c(SCC(=O)NCCn2cc(CN3CCC[C@H]3C(=O)O)nn2)nc2ccccc21 1875356016 RBMVGTYNRZOPBI-SFHVURJKSA-N 457.560 1.605 0 50 JDAA COc1cc(C(=O)O)c(CNC(=O)CSc2nnnn2-c2ccccc2)c(OC)c1OC 2877401 HWEZWNXHNOYZOQ-UHFFFAOYSA-N 459.484 1.795 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cnccn2)C1 14538968 WQIVDTBGPRJHSF-HXUWFJFHSA-N 453.543 1.257 0 50 JDAA C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 145806066 ZSWMIFNWDQEXDT-ZESJGQACSA-N 487.444 1.203 0 50 JDAA investigational CCOC(=O)C1=C(COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@H]1c1cccs1 239377992 OKCXTMSKOQMZBO-VFVRVIDISA-N 473.507 1.414 0 50 JDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2 245257404 ZJFOTSBNOKIZJZ-UAPYVXQJSA-N 487.578 1.933 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253531038 SALMOSOXXNZOJP-KNJMJIDISA-N 458.847 1.802 0 50 JDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)CN1CCc2ccccc2C1 1857711067 ZFIPOUJRWXKFFF-FCHUYYIVSA-N 494.567 1.872 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)c4oc5ccccc5c4CO)cc3C2=O)C(=O)N1 2325895480 BJGOVCNSGWMQSR-IBGZPJMESA-N 489.484 1.689 0 50 JDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)n1 67604912 LJFKWBPYQKPZCC-UHFFFAOYSA-N 453.547 1.662 0 50 JDAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CNCCNC2=O 1857723974 FWOMSVXPLZSNIO-MRXNPFEDSA-N 464.526 1.543 0 50 JDAA Nc1cc(N2CCOCC2)n(C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n1 1875342422 QTUDLPRNSBMQSM-UHFFFAOYSA-N 467.551 1.737 0 50 JDAA CC(C)c1nccc(=NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897158 PSQVTZFVMPMNHV-QGZVFWFLSA-N 464.526 1.727 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)Nc4ccc(CO)cc4)c3C2=O)C(=O)N1 2325897603 AJRGZMDMVFOCGQ-LJQANCHMSA-N 493.520 1.594 0 50 JDAA COc1ccccc1C1=NO[C@H](Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)C1 1127334 HTUCDPCNIVBSMA-HNNXBMFYSA-N 464.482 1.841 0 50 JDAA Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 2807946 KKYMZYGIDBFTEJ-SFHVURJKSA-N 456.572 1.940 0 50 JDAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2cn3ccccc3n2)c1OC 11664866 SRCMTUIEOTWMLJ-LJQANCHMSA-N 451.527 1.401 0 50 JDAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3cccc(OC)c3)CC(=O)N(CCOC)C2=O)C1 12162965 UQRODTFDODWBKU-MZNJEOGPSA-N 460.527 1.530 0 50 JDAA CO[C@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)Cc2c(C)[nH]c3c(F)cccc23)C1 14534095 FETNNDLNNDXUCW-KRWDZBQOSA-N 458.534 1.856 0 50 JDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1)c1cccc(Br)c1 14755526 STOFJVHLNYLTIF-JQHSSLGASA-N 458.312 1.595 0 50 JDAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)COC4)N(Cc3ccco3)C2)c1C(=O)OC 14951585 LZBKTASHLPXJJP-HKUYNNGSSA-N 495.492 1.929 0 50 JDAA CO[C@@H](C(=O)N1CCC([C@]2(C)NC(=O)N(CCN3CCOCC3)C2=O)CC1)c1ccccc1 20598260 KIBSYKVBSIWTSW-YKSBVNFPSA-N 458.559 1.255 0 50 JDAA CCN1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 245255709 LCRVDUJYACBPFO-IYARVYRRSA-N 485.050 1.705 0 50 JDAA CCCn1c(CCC(=O)N[C@@H]2CCN(c3ccccn3)C2)nc2cc(S(N)(=O)=O)ccc21 1472532881 YJOYBZZDRUEKDI-MRXNPFEDSA-N 456.572 1.816 0 50 JDAA CC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325897008 MFAYEBXKIDSAMZ-LJQANCHMSA-N 470.507 1.231 0 50 JDAA Cn1c(=O)c2c(nc(SCC(=O)Nc3nccs3)n2Cc2ccccc2F)n(C)c1=O 9130743 CKTODSICNIZIPF-UHFFFAOYSA-N 460.516 1.808 0 50 JDAA COc1cccc(N2CCN(C(=O)C[C@]3(c4ccccc4OC)CC(=O)N(C)C3=O)CC2=O)c1 12509435 ZZKCSPPVGKCSHH-VWLOTQADSA-N 465.506 1.596 0 50 JDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1ccc(OC)cc1)CC2 14531412 GAUUEZOEVNXSBB-HXUWFJFHSA-N 483.613 1.880 0 50 JDAA COC(=O)c1cn(-c2ccc(Cl)c(C(=O)NCCNC(=O)N(C)C)c2)cc2c(=O)[nH]nc1-2 253411412 OOOTYPSCPOHWAN-UHFFFAOYSA-N 460.878 1.106 0 50 JDAA CCOC(=O)c1cnn(C[C@@H](O)CN[C@H](CO)c2cccc(I)c2)c1 2325860491 JSBKYBXENYFTFT-JKSUJKDBSA-N 459.284 1.349 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNc4ccnc5nccn45)c3C2=O)C(=O)N1 2325896611 BELPSRLABQAKPX-INIZCTEOSA-N 461.482 1.435 0 50 JDAA CC(=O)OCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CCOC(C)=O)C4=O)cc2C1=O 873024 RSXOJZZCNSNDOO-UHFFFAOYSA-N 492.440 1.236 0 50 JDAA Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1 100933458 OLXFZGGREOFDSX-OAQYLSRUSA-N 487.394 1.766 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccccc1N1CCOCC1)CCCC(=O)NCCO2 1857673911 NYDBMNHCYGIECD-UHFFFAOYSA-N 494.592 1.993 0 50 JDAA CC(C)CCN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1875353612 ZZBDKASLCVTDLV-UHFFFAOYSA-N 476.545 1.360 0 50 JDAA O=C1CC[C@H](N2Cc3cc(-n4cc(CN5CCN(c6ccccc6)CC5)nn4)ccc3C2=O)C(=O)N1 1875355485 LEORNKMAXNXIIW-QHCPKHFHSA-N 485.548 1.351 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(c5nccs5)CCOCC4)ccc3C2=O)C(=O)N1 2325897696 DUFLLPNEKGQUCG-MRXNPFEDSA-N 469.523 1.732 0 50 JDAA COC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(C(=O)c1ccnn1C)C2 15002112 AIYUSMVUOVYISC-UHFFFAOYSA-N 488.591 1.988 0 50 JDAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)[C@@H]2SC1 16193279 KOCYJYPTGFNBKN-CLAHSXSESA-N 482.824 1.008 0 50 JDAA CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@H]1c1c(O)n(C)c(=O)n(C)c1=O 252695066 UKLCINOAQAXOCP-FPIOIKBSSA-N 464.566 1.080 0 50 JDAA biogenic CC1(C)CN(CCc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCS1 1875355183 CKZCVYZARPZABT-LJQANCHMSA-N 468.583 1.398 0 50 JDAA O=C(CCCC(=O)N1CCN(C(=O)CC(F)(F)F)CC1)N1CCN(C(=O)CC(F)(F)F)CC1 2325721739 YLGJATMEKRLELA-UHFFFAOYSA-N 488.429 1.403 0 50 JDAA Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H]1CC(=O)N([C@H](C(=O)O)C(C)C)C1=O 2325722935 KWKXYIQTDGCSGI-PBHICJAKSA-N 454.321 1.865 0 50 JDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cccc4nn[nH]c34)c(Br)cc21 2325825689 ZHECDWTZQWHSKR-UHFFFAOYSA-N 451.306 1.389 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNc4cnc(C(F)(F)F)cn4)cc3C2=O)C(=O)N1 2325895580 DOELIJYYSKCSRG-AWEZNQCLSA-N 461.400 1.941 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@@H]4[C@@H]5CCO[C@H]5C45CCC5)cc3C2=O)C(=O)N1 2325901135 VJKVHAKIRMUUGV-MCYKXBRJSA-N 453.495 1.631 0 50 JDAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3cnn(C)c3)CC2)C1=O 14754935 AATUJYGABQPJSB-UHFFFAOYSA-N 455.559 1.917 0 50 JDAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC[C@H]3CCCO3)CC2)cc1 245311966 RCFLQXKVMGVMHX-GUDVDZBRSA-N 451.589 1.491 0 50 JDAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)[C@H]1CC13CCCC3)CC2 299769227 MQVWHKRXVBFPOO-GOSISDBHSA-N 473.570 1.311 0 50 JDAA CCOc1ncccc1C(=O)N1CCC[C@H](N2CCN(C(=O)[C@@H]3CCN(C)[C@@H]3C)CC2=O)C1 1776003376 LZLNUDNHFMCGGA-CEXWTWQISA-N 457.575 1.096 0 50 JDAA CCOCc1cn([C@@H]2C[C@H](C(=O)OC)N(C(=O)C[C@](O)(c3ncc(C)o3)C(F)(F)F)C2)nn1 1875357303 AOKWTHYUTDDXMA-LBTNJELSSA-N 475.424 1.266 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCN=c4ccnc(C5CC5)[nH]4)c3C2=O)C(=O)N1 2325897096 OOZYKPIGUKRJKC-QGZVFWFLSA-N 462.510 1.481 0 50 JDAA COc1ccc(OC[C@H](O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 638256 YTZHOACUHGFTPL-MRXNPFEDSA-N 451.483 1.924 0 50 JDAA CC(=O)N1C(=O)C2(OCC3(CO2)COC2(OC3)C(=O)N(C(C)=O)c3ccccc32)c2ccccc21 12379469 AXLIEXLPALTVRH-UHFFFAOYSA-N 478.457 1.559 0 50 JDAA O=C1Nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)[C@@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 100883814 NZXNUNXDGNFOQU-IBGZPJMESA-N 480.424 1.273 0 50 JDAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 252694481 LIGPOFQPSUGLLW-NKXHUJMZSA-N 471.595 1.799 0 50 JDAA biogenic CC(C)(C)OC(=O)N1CC(C)(c2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)C1 1875355921 GXYIZKBGALBBAS-QGZVFWFLSA-N 480.525 1.537 0 50 JDAA O=C(NCCN1C(=O)NC2(CCCC2)C1=O)c1ccc2[nH]nc(I)c2c1 2325854025 LJVYWRUOBGGRHC-UHFFFAOYSA-N 467.267 1.762 0 50 JDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@@H](c5ccccn5)C4)cccc3C2=O)C(=O)N1 2325897557 ZEBYFKGDOVLMJP-OXQOHEQNSA-N 462.506 1.628 0 50 JDAA CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccccc21 16651489 QBEFQFZIESMGMG-HXUWFJFHSA-N 459.524 1.715 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1c(C)nn3c(C)cc(C)nc13)CCCNC2=O 1857706313 DUWYHNMTLQJGER-UHFFFAOYSA-N 494.552 1.434 0 50 JDAA Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCc3ccc(CN4C(=O)NC(C)(C)C4=O)cc3)c(C)c12 2325705234 CFMFPPCSJRSATB-UHFFFAOYSA-N 478.553 1.958 0 50 JDAA Cc1cc(Cl)ccc1OCC(=O)N1CCC([C@]2(C)NC(=O)N(CCN3CCOCC3)C2=O)CC1 23129746 JQQUNILTEWEKME-DEOSSOPVSA-N 493.004 1.909 0 50 JDAA CC(C)(C)OC(=O)[C@@]1(Cc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCCO1 1875355367 IAOPLJMCBCXREG-CLOONOSVSA-N 495.536 1.462 0 50 JDAA COc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCN(C3CCNCC3)C2=O)c2ccccc2)cc1 2325869398 LSBNUMXPLOSTAM-YADHBBJMSA-N 450.539 1.635 0 50 JDAA COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2ccc(OC)cc2n(C)c1=O 217727622 LKFFHBBNKAPRGD-GOSISDBHSA-N 484.505 1.733 0 50 JDAA biogenic O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@@H]12 238923833 PJLYTVQEDZKMFE-NYXQSJSJSA-N 458.517 1.700 0 50 JDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2S(=O)(=O)Cc1ccc(F)cc1 1857711447 ALKJNPZAADXIMG-RBUKOAKNSA-N 493.532 1.956 0 50 JDAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CN3CCOCC3)C[C@@H]21 1875241999 ZUMSDGAHOVGXRU-VQTJNVASSA-N 481.549 1.882 0 50 JDAA O=C(CN1C(=O)N[C@](c2cccs2)(C2CC2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1 1875345988 OUGBAXCRFPJNCH-UUOWRZLLSA-N 466.563 1.911 0 50 JDAA Cc1ccc(CC(=O)NS(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)cc1 1875350455 NQYUXRRHEJCFDM-UHFFFAOYSA-N 452.330 1.996 0 50 JDAA O=C1CC[C@H](N2Cc3cc(-n4cc(-c5ccn([C@@H]6CC6(F)F)n5)nn4)ccc3C2=O)C(=O)N1 1875355789 QIBCCRKAQQPSAF-DLBZAZTESA-N 453.409 1.472 0 50 JDAA Cn1cnnc1SCC(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1940193755 YUKPDNMKXQDYSH-SFHVURJKSA-N 458.588 1.326 0 50 JDAA COc1ccc(OC)c(NC(=O)CSc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325900853 LTAYGRNVAYWZSC-QGZVFWFLSA-N 483.502 1.836 0 50 JDAA CCN(CC)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 13371446 DYLUSPORMAGFQG-FQEVSTJZSA-N 465.597 1.619 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239434071 YYFCFPHOFMYSCW-MERXZDIISA-N 485.873 1.153 0 50 JDAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCO)c(=O)cc1[C@@H](NC(C)=O)CC2 253402943 GULWYDVOTBMMNR-LIRRHRJNSA-N 499.564 1.772 0 50 JDAA biogenic O=C1CC[C@@H](N2Cc3cc(-n4cc(CCN5CCCC6(CCC6)C5)nn4)ccc3C2=O)C(=O)N1 1875356039 RSDRWQDEGYWVOE-OAQYLSRUSA-N 462.554 1.837 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)Cc1ccccc1F)CC2 11788064 IPUGSUUKWFNEHQ-UHFFFAOYSA-N 483.500 1.587 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(N[C@H]3CCCCNC3=O)CC2)cc1 12152637 AGRJORHZVDIQNG-VXKWHMMOSA-N 456.587 1.620 0 50 JDAA COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]12 245311998 RNVDGOCWNVKEGQ-ZQIUZPCESA-N 452.444 1.871 0 50 JDAA Cc1csc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n1 2325897872 LFVUAXCAKXEBKO-HNNXBMFYSA-N 484.538 1.867 0 50 JDAA Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1 1733877 ZIQWUYNDHGXLIN-UHFFFAOYSA-N 473.506 1.992 0 50 JDAA in-vitro CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCC(C)C)CC1 14536447 BLWNJBMHGLLUER-UHFFFAOYSA-N 451.568 1.238 0 50 JDAA CN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1C[C@H]1C(=O)NCC(=O)N(C)Cc1ccccc1 2325707850 IDEJTAGOVOSGJW-OYRHEFFESA-N 450.539 1.172 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)c1cc3ccccc3[nH]1)CC2 11910148 KLEIUVSEUMBXPK-FQEVSTJZSA-N 492.532 1.814 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)c1ccccc1Cl)CC2 11911017 IWCBCWPJFQMHOD-UHFFFAOYSA-N 471.901 1.830 0 50 JDAA CCOC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)ccc1Cl 101391506 QBSWHODZFGWCCU-MPWIWIEXSA-N 477.853 1.782 0 50 JDAA biogenic COCCC(=O)N1CCCNC(=O)c2nn(CCC(C)C)c3c2C[C@@H](CC3)NC(=O)CCC1 2100533713 WULMIIZOZJGWJM-GOSISDBHSA-N 461.607 1.682 0 50 JDAA CCc1c(C(=O)N2CC[C@@H](NC(=O)[C@@](C)(O)Cn3ccccc3=O)C2)cnn1C(CC)CC 2325829003 XRIWCCJCRBPVJD-OSPHWJPCSA-N 457.575 1.750 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 5313168 SBXCDACXPDGYPE-KRWDZBQOSA-N 465.510 1.508 0 50 JDAA COc1cc(OC)cc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)c1 226888310 GPLSOXZLBIFSLX-XYJFISCASA-N 454.460 1.887 0 50 JDAA CC(=O)c1cc(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cs1 952857554 XEPGTIYTUAGTFR-HKUYNNGSSA-N 496.549 1.098 0 50 JDAA O=C1CC[C@H](N2Cc3cc(-n4cc([C@@H](O)c5ccc(Cl)cc5)nn4)ccc3C2=O)C(=O)N1 1875355741 OUUBTKAWYQMQOX-ICSRJNTNSA-N 451.870 1.763 0 50 JDAA CO[C@@H]1C[C@H](CNC(=O)C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)N(c2cc(N)ncn2)C1 2325872640 HRQQVBWAYJXYSJ-IAGOWNOFSA-N 478.557 1.051 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)Nc4nc5c(s4)CCC5)cc3C2=O)C(=O)N1 2325895619 FKOFHVREJSXDLA-INIZCTEOSA-N 481.534 1.787 0 50 JDAA CCn1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C(=O)NCC(C)C)n1 2732789 KDSQLAYDQKBSJL-MRXNPFEDSA-N 479.607 1.370 0 50 JDAA O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O 3860554 FTEDXVNDVHYDQW-UHFFFAOYSA-N 476.438 1.096 0 50 JDAA in-vitro COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C(=O)N3CCOCC3)s2)c1 8608485 JOMHOFISYQIAQJ-UHFFFAOYSA-N 483.568 1.497 0 50 JDAA COc1ccc(OC)c(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 9480647 DVOOIHSIVGFCMY-UHFFFAOYSA-N 480.539 1.775 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(Cc2cnn(C)c2C)CC(=O)N(Cc2ccc(OC)cc2)C1 14733852 QXBYGOCRNROYCL-QHCPKHFHSA-N 471.602 1.835 0 50 JDAA O=C(NCc1cccnc1)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1 56896298 MTAODZREDWSDAT-HSZRJFAPSA-N 462.529 1.912 0 50 JDAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N1CCN(c2ccccc2)C(=O)C1 299764528 IRHZIOPLXJHRKX-HHHXNRCGSA-N 485.544 1.846 0 50 JDAA COc1cccc(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(C)C3=O)CC2=O)c1 11787801 LXWLNSGWVATMLJ-XMMPIXPASA-N 453.470 1.726 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1ccc(OC)cc1)CC2 20598322 BHXXNUHHBALPHS-UHFFFAOYSA-N 469.538 1.703 0 50 JDAA Cn1c([C@H]2COc3ccccc3O2)nn(CN2CCC[C@@H](CNS(C)(=O)=O)C2)c1=S 229771037 BIQCODBRBVIXFO-WMLDXEAASA-N 453.590 1.682 0 50 JDAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2Cc3cccnc3N3C[C@H](O)C[C@H]3C2)C1=O 856603228 FFZSAIDLPXWRRR-OREGWCPLSA-N 485.544 1.984 0 50 JDAA Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCc2ccc(-n3cccn3)cc2)cc1C 1875388264 TUIDYYRUORNCFU-GMAHTHKFSA-N 468.579 1.972 0 50 JDAA Cn1c(=O)c2nc(Br)c(=O)n(Cc3ccc(Br)cc3)c2n(C)c1=O 637341 GHIPPXNZCJEYNB-UHFFFAOYSA-N 456.094 1.367 0 50 JDAA CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2827287 UWZVEZQKYZYGLT-YDJIHCHBSA-N 489.509 1.849 0 50 JDAA COc1ccc(OC)c(CNc2cc(C(=O)NCCNC(C)=O)cc(S(=O)(=O)N(C)C)c2)c1 14750206 GRUAPKFYAYAGLX-UHFFFAOYSA-N 478.571 1.432 0 50 JDAA O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 38541688 VUXYPFYSHZJMGO-UHFFFAOYSA-N 457.478 1.843 0 50 JDAA COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3[C@@H](SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]43)C2=O)c1 245311702 QNECBBMBNLEURK-LZLYRXPVSA-N 482.470 1.665 0 50 JDAA CNS(=O)(=O)c1ccccc1N1CCN([C@H]2CC(=O)N(Cc3ccccc3OC)C2=O)CC1 2325827665 MOFRHCOPRJWFFG-IBGZPJMESA-N 472.567 1.053 0 50 JDAA O=C1NC(=O)c2cc(C(=O)N3CC4(CCC4)C[C@@H]3CNC(=O)c3cncc4nc[nH]c34)ccc21 2325895001 KFZMIBIYKJELNW-CQSZACIVSA-N 458.478 1.656 0 50 JDAA O=C1CC[C@@H](N2Cc3c(NS(=O)(=O)c4cccc5c4OCCC5)cccc3C2=O)C(=O)N1 2325895970 NUPSHZANZQUWOD-QGZVFWFLSA-N 455.492 1.573 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC[C@]4(c5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897747 HABJPKJRVHZWSJ-CJFMBICVSA-N 462.506 1.927 0 50 JDAA Cc1ccccc1[C@]1(CC(=O)N2CCN(CCO)CC2)CC(=O)N(Cc2ccncc2)C1=O 23129273 FSRFXXVSOHVTEN-VWLOTQADSA-N 450.539 1.114 0 50 JDAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 263585416 IIBLMIGPKPJJSU-KRWDZBQOSA-N 499.520 1.476 0 50 JDAA biogenic COc1ccc([C@H](CC(=O)NC2CCN(CC(N)=O)CC2)c2cc3c(cc2O)OCO3)cc1 824654544 LPHLVFSAIHZTGQ-SFHVURJKSA-N 455.511 1.717 0 50 JDAA biogenic CNC(=O)c1cn(C[C@@H]2CCCN(CC(=O)Nc3cc(C)ccc3-c3n[nH]c(C)n3)C2)nn1 1875350442 NCUXWZBCNPVTFM-MRXNPFEDSA-N 451.535 1.390 0 50 JDAA CC(C)C[C@@H]1NC(=O)c2cc(on2)CNCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 2084401734 XGTFZCSENRDVRF-ICSRJNTNSA-N 494.552 1.740 0 50 JDAA Cc1cc(NC(=O)CSc2nc(-c3ccccc3F)nc3c2c(=O)n(C)c(=O)n3C)no1 8599014 WKXWRXMQJRIIME-UHFFFAOYSA-N 456.459 1.861 0 50 JDAA C[C@H](N[C@@H](c1cccc2c1=NC(=O)C(=O)N=2)P(=O)(O)O)c1ccc(Br)cc1 200606188 SOSHPKBWLHULGP-HUTHGQBESA-N 452.201 1.282 0 50 JDAA COc1cnc(-[n+]2c[nH]c(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 584641379 BCHCAEKRINEYBV-UHFFFAOYSA-O 474.501 1.047 0 50 JDAA CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc1 1875322888 LXDMFUPNVVDBSG-UHFFFAOYSA-N 487.991 1.524 0 50 JDAA C[C@@H](Cc1noc(-c2ccc(S(C)(=O)=O)o2)n1)N(C)C(=O)c1ccc(N2CCCC2)nn1 1875358637 CWZHVDZPPPYDGZ-ZDUSSCGKSA-N 460.516 1.827 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)Cc1ccc(F)cc1)CC2 11787909 RYOPRXOQRDHGNY-UHFFFAOYSA-N 485.512 1.403 0 50 JDAA CCc1ccc(CNc2cc(C(=O)NCCN3CCNC3=O)cc(S(=O)(=O)N(C)C)c2)cc1 14748551 VGQSJURATBTCNA-UHFFFAOYSA-N 473.599 1.866 0 50 JDAA CCOC(=O)[C@H]1CCCCN1C(=O)COc1ccc(N2CCN(c3ccccn3)CC2)nn1 14988246 DGKTYVUKUYIUOY-GOSISDBHSA-N 454.531 1.521 0 50 JDAA C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34CO[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253618485 HCEPYGIKCDFDPJ-PMFNKGHWSA-N 451.516 1.908 0 50 JDAA CC(C)(C)[C@@]1(C)CN(CCc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CCO1 1875355218 DBVMILYHDBVNCL-HFZDXXHNSA-N 494.596 1.708 0 50 JDAA COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 229892054 XHTCCVSZASATDB-RMLZHUDVSA-N 499.951 1.701 0 50 JDAA COc1cc(CN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)cc(OC)c1 229901281 CVWLZWYHWHZVNJ-OFVILXPXSA-N 464.522 1.645 0 50 JDAA COc1ccc(CCN2C(=O)[C@@H](CCC(=O)N[C@@H](CO)CCSC)N=C2O)cc1OC 252533061 FUIGLWCWHWJBLX-HZPDHXFCSA-N 453.561 1.382 0 50 JDAA NS(=O)(=O)c1ccc(CCN[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 2878868 RRAIOMDQGZPRNK-MRXNPFEDSA-N 452.330 1.561 0 50 JDAA 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COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(C)=O)C[C@@H]1NC2=O 2356161250 MOUHDBFRDVDYHI-VQTJNVASSA-N 453.495 1.502 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)CCc1ccccc1)CC2 14878915 KOFPFTWIEWTXJQ-FQEVSTJZSA-N 481.549 1.652 0 50 JDAA COc1cccc(OC[C@@H](O)CNC(=O)Cn2cc(NC(=O)COc3ccccc3)cn2)c1 20271363 IAUYNVDVJIMFSW-SFHVURJKSA-N 454.483 1.465 0 50 JDAA Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)no1 229559197 KEGGMKZSXZKHJC-WFXMLNOXSA-N 477.587 1.634 0 50 JDAA Cc1nc(CC(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)cs1 12217989 KQJXXYKGWAMWNJ-OAQYLSRUSA-N 485.654 1.928 0 50 JDAA C[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12364856 MNEYEMPXNAVQQT-AWEZNQCLSA-N 473.580 1.835 0 50 JDAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2C 12410745 JDBMZAIDNYNKBS-UHFFFAOYSA-N 480.477 1.559 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(Cc2cnn(C)c2C)CC(=O)N(CCc2ccccc2)C1 14538666 QRSJTETXNYIEHK-QHCPKHFHSA-N 455.603 1.869 0 50 JDAA CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12 21981371 UZTKBZXHEOVDRL-UHFFFAOYSA-N 460.560 1.269 0 50 JDAA world O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12 238923832 PJLYTVQEDZKMFE-MUZYKCNOSA-N 458.517 1.700 0 50 JDAA C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 252444457 FKSSWVRCUJIJMM-NJAFHUGGSA-N 461.540 1.576 0 50 JDAA COc1ccc(CCN2C(=O)[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)N=C2O)cc1OC 252548828 QMIVCMNIAGSGAQ-VQTJNVASSA-N 469.538 1.871 0 50 JDAA C[C@H](OC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1 1875257417 ZSQWXNHZKIQVEV-LYOQKUPSSA-N 457.508 1.909 0 50 JDAA COc1ccccc1[C@@H](CNC(=O)CN1C(=O)CCC1=O)NC(=O)c1nn(C)c(Cl)c1Cl 1875322625 YZGYMGZTXRKCTP-GFCCVEGCSA-N 482.324 1.472 0 50 JDAA Cc1c(Cl)cccc1C(=O)N[C@@H](CC(=O)O)Cc1cn(Cc2cc(=O)n3ccc(N)cc3n2)nn1 1875355346 HMPJVPLPNMBKOE-OAHLLOKOSA-N 495.927 1.694 0 50 JDAA CC(C)OC(=O)CC12CN3CC(CC(=O)OC(C)C)(CN(C1)C(=O)c1ccccc1C3=O)C2=O 820755 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CN(C)S(=O)(=O)c1cc(NCc2ccc3c(c2)OCO3)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 14747498 UDSHJKGLOZWJCO-MRXNPFEDSA-N 488.566 1.615 0 50 JDAA O=C(NCc1ccccc1)C(=O)NCc1cccc(CNC(=O)C(=O)NCc2ccccc2)c1 15162034 PTXQNGXLENDHQW-UHFFFAOYSA-N 458.518 1.552 0 50 JDAA C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)c3ccc(N4CCC[C@@H](C(N)=O)C4)cc3)CC2)C1 1322590440 RDEFVROITBLHAO-CEMLEFRQSA-N 469.630 1.841 0 50 JDAA CN1N=C(C(=O)N2CCC3(CCCN(C(=O)CNC(=O)c4cccs4)C3)CC2)CCC1=O 1807096478 QMQXVXAGMBYPIB-UHFFFAOYSA-N 459.572 1.317 0 50 JDAA CCc1noc(COCc2nc(-c3ccc(N(C)C)nc3)nn2[C@H]2CCCS(=O)(=O)C2)n1 1875349321 UAASLAAIUCHBPN-HNNXBMFYSA-N 461.548 1.818 0 50 JDAA CCN1C[C@H](C(=O)N2CCC([C@H]3C[C@@H](NC(=O)c4cccc(C(N)=O)c4)CCO3)CC2)CCC1=O 2325864497 QGQRUCPLNJTCII-BHIFYINESA-N 484.597 1.560 0 50 JDAA Cc1ccc(C(=O)N2CCCS(=O)(=O)C[C@H]2C2CC2)c(-n2cc(CN3CC(=O)CCC3=O)nn2)c1 2325871695 VNDVFBYXQFZRNX-QFIPXVFZSA-N 499.593 1.307 0 50 JDAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC[C@H](O)CO)cnc2n1Cc1ccccc1 14542670 MOKLSLXVOWIMTL-PKOBYXMFSA-N 468.510 1.754 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc(OC)c(C)c1)CC2 19953431 WFEJSIBIVOSORV-IBGZPJMESA-N 483.565 1.867 0 50 JDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)cc1Cl 67603782 JTUQSJPIPGVRGZ-UHFFFAOYSA-N 467.979 1.795 0 50 JDAA O=C(COc1ccc2c(c1)OCO2)NCCNC(=O)c1nc(CCn2ccc3ccccc32)no1 888088886 WCCFTQXBNMGRAQ-UHFFFAOYSA-N 477.477 1.921 0 50 JDAA C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 915069617 USQPUHVOQMRKLK-BJKOFHAPSA-N 461.478 1.679 0 50 JDAA COCCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 2363832 RWHKKTZFZVKBMV-LAFOYAEKSA-N 495.582 1.833 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(-n4cc(Cn5cc(Br)cn5)nn4)cc3C2=O)C(=O)N1 1875355548 MRIOAXYZMNWANW-INIZCTEOSA-N 470.287 1.036 0 50 JDAA CN(C)S(=O)(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)COc2cccc(F)c2)o1 2325827520 IOEBWTWAWRVCJG-GJZGRUSLSA-N 451.476 1.173 0 50 JDAA COc1ccc(C(=O)N2CCN(C(=O)C[C@]3(c4cccc(OC)c4)CC(=O)N(C)C3=O)CC2)cc1 12056941 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CYEVKDNZCHRZOC-GOTSBHOMSA-N 465.550 1.773 0 50 JDAA COCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 20227798 MYPUBTIQKDXWAE-OAHLLOKOSA-N 483.616 1.803 0 50 JDAA O=C1CCCN(C(=O)[C@H]2COc3ccccc3O2)CCCNC(=O)c2ncccc2OCCN1 1857699800 YSAYBUWJPWAGBY-HXUWFJFHSA-N 468.510 1.159 0 50 JDAA CC(C)CCN1C(=O)CCCN(c2cc[nH]c(=N)n2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857741663 WHDCLCCPZUEKGL-GOSISDBHSA-N 482.633 1.775 0 50 JDAA CCn1c(O)nc2cc(C(=O)N[C@H]3C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)ccc2c1=O 2325864714 XTYNEQOEWCPQES-XJKSGUPXSA-N 460.487 1.403 0 50 JDAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCCC[C@H]4c4cccnc4)cccc3C2=O)C(=O)N1 2325896637 CAADHCCUIQSCSW-PMACEKPBSA-N 462.506 1.975 0 50 JDAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCc2nnc(CNC(=O)[C@H]3CCOC3)n2CC1 14961327 NVWNWVMOATYALV-HOTGVXAUSA-N 461.950 1.745 0 50 JDAA COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(C(=O)CCn1cncn1)CC2 14992006 SVIXQBKZYKXQKY-UHFFFAOYSA-N 477.521 1.248 0 50 JDAA CO[C@@H](C(=O)N1CCC([C@@]2(C)NC(=O)N(CCN3CCOCC3)C2=O)CC1)c1ccccc1 20598258 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19300981 DIZMOJAGJSQRSL-GOSISDBHSA-N 495.576 1.287 0 50 JDAA Cn1c(Sc2ncnc3[nH]cnc23)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 170624453 UVQVHOMUZALFCD-UHFFFAOYSA-N 454.903 1.953 0 50 JDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 239321988 IZSPADOKCWJBKM-CUYVQJCZSA-N 450.241 1.714 0 50 JDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCN(C)C 245257216 XDFGXKITMJUIPF-ULQDDVLXSA-N 456.584 1.093 0 50 JDAA COc1ccccc1N=c1[nH]c(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)nc(=N)[nH]1 2325720901 UKRZSPRTTCEDGF-UHFFFAOYSA-N 497.581 1.042 0 50 JDAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCCN(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)C1 252457171 JXBKGFKWFXTZRY-NCXUSEDFSA-N 450.671 1.440 0 50 JDAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1 252694711 OTQLGYPCGBVSIL-RXYDEIHYSA-N 498.621 1.683 0 50 JDAA biogenic Cc1nn(C)cc1CC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875240614 FFKFPTOANDLXIF-ZVUIFXONSA-N 490.608 1.346 0 50 JDAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)CCN(C(=O)OC(C)(C)C)CC2)o1 2049513463 XIKZEIWHGLZXIX-OAHLLOKOSA-N 482.555 1.740 0 50 JDAA COc1ccc(C(=O)NCCn2cc(C(=O)NCCc3ccccc3)nn2)c(OC)c1OC 12332149 XIFDTPLVZHYRQM-UHFFFAOYSA-N 453.499 1.706 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)CCc1ccc(C)cc1)CC2 14975729 VCTACXGPBLHEGV-UHFFFAOYSA-N 495.576 1.962 0 50 JDAA CN(CCC(=O)N1CC(=O)N(Cc2ccccc2)C[C@@H](OCC2CC2)C1)[C@H]1CCS(=O)(=O)C1 299758187 OVSZECCOBHWCHG-FCHUYYIVSA-N 477.627 1.162 0 50 JDAA CCc1nn(C)c(Cl)c1CN1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952864206 YYFHXNSHYLRMPS-HKUYNNGSSA-N 486.964 1.214 0 50 JDAA CC(C)c1ccccc1OCCNS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325899225 VODYSAYZPXWGTK-IBGZPJMESA-N 485.562 1.928 0 50 JDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1 14749791 VVBVZNYTSPZPHW-VHSSKADRSA-N 465.403 1.991 0 50 JDAA Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 4101595 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C[C@H](O)c1ccccc1OCc1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 1875355325 HBHRAJGXOSPYDG-VBKZILBWSA-N 461.478 1.661 0 50 JDAA Cn1cc([C@@H]2OCC[C@H]2C(=O)N2CCC[C@H](Cn3cc(-c4nccnc4C(=O)O)nn3)C2)cn1 1875356035 RPVMRRXCSAYDBU-NBQZKYEYSA-N 466.502 1.183 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)c1cnsn1)CC2 11966555 MNARXHDSZFSALI-UHFFFAOYSA-N 465.535 1.605 0 50 JDAA CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@H]1c1ccco1 252512662 UIWFIOMCYHCNDT-LPMFXHHGSA-N 471.466 1.335 0 50 JDAA O=C1NCCCCN(C(=O)CCCc2cn[nH]c2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2 1704337981 JAQOSYHVRWJTNT-GOTSBHOMSA-N 480.613 1.734 0 50 JDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cn(-c2ccccc2)nn1 1857711037 YCXCYPLSIIWONH-LEWJYISDSA-N 488.548 1.878 0 50 JDAA CCS(=O)(=O)NCc1cn(CCCC(=O)N[C@H](CCC(=O)O)Cc2ccccc2)nn1 1875353820 GYCVKQVZDIRNSO-QGZVFWFLSA-N 451.549 1.090 0 50 JDAA Cc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c(Cl)c1 2325887045 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Cc1cccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325895490 BOZSALMIGMLAEP-IBGZPJMESA-N 476.489 1.084 0 50 JDAA COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3c(=O)n(C)n(C)c3=O)cc1Cl)CC2 12427767 RFLAACQWXDCEKB-UHFFFAOYSA-N 494.957 1.292 0 50 JDAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC[C@@H](O)CO)cnc21 14740470 GBTVCBCFCHSIPI-GOSISDBHSA-N 470.526 1.806 0 50 JDAA O=C(c1cc(C(F)(F)F)n[nH]1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 299802470 MUZISPBUFTWQOU-UHFFFAOYSA-N 453.465 1.573 0 50 JDAA O=C(Cc1cnn2ccccc12)NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329141 HEFCYMJIAMSCQA-QHCPKHFHSA-N 461.566 1.885 0 50 JDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)c1cc(O)ccc1Cl)c1cc2n(n1)CCNC2=O 1875361120 PPFABOUCAXVXCK-ZDUSSCGKSA-N 457.918 1.800 0 50 JDAA CNC(=O)c1cccc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325895758 ISMWTBIAPVFSPA-LJQANCHMSA-N 491.504 1.202 0 50 JDAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)C2=NNC(=O)CC2)CC1=O 14748401 KINDSINCFBIGED-MRXNPFEDSA-N 470.448 1.816 0 50 JDAA COC(=O)c1sccc1S(=O)(=O)N1CCC(n2cc(C(=O)NC3CCCC3)nn2)CC1 15005720 JEMQXSZMGXQQIP-UHFFFAOYSA-N 467.573 1.824 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl 170624451 OSHYPDUPGDPIGB-GFCCVEGCSA-N 454.314 1.770 0 50 JDAA CC[C@H](C)[C@@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1ccncc1 205692848 OZFVPUGSAKFXTH-OYHNWAKOSA-N 467.526 1.656 0 50 JDAA CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]12 239402614 QVTBAJCUTAIVEU-ANFMHUHESA-N 474.510 1.003 0 50 JDAA CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524749 PLWVGIQOXJMZGF-UJMXGEILSA-N 458.847 1.802 0 50 JDAA C[C@](O)(Cc1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1)c1cccs1 1875356305 SUZLNQRFMJTLIF-VGSWGCGISA-N 451.508 1.540 0 50 JDAA CO[C@]1(C(F)(F)F)CN[C@H](C(=O)NC[C@@H](O)COc2ccc(I)cc2)C1 2325861079 FAPKDGCGJKJZID-ZLDLUXBVSA-N 488.244 1.457 0 50 JDAA CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1SCCS1 12379881 HIMBJEFWXSLVNP-QAETUUGQSA-N 466.530 1.082 0 50 JDAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C)c(Cl)c3C)[C@@H]2SC1 20614013 QBYLKYAIZJNCJE-JEIZZZKLSA-N 456.908 1.016 0 50 JDAA CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253498038 PLWVGIQOXJMZGF-UHZRXMQZSA-N 458.847 1.802 0 50 JDAA COc1cc(C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@H]2O)c2cc3c(cc24)OCO3)ccc1O 256371643 BTDVYOKUHWMJJD-SOEYTMFWSA-N 497.500 1.907 0 50 JDAA biogenic N[C@H](C(=O)NS(=O)(=O)c1cccc(Br)c1Cl)C1CCS(=O)(=O)CC1 2325829498 LBCHNGJSQNAJAC-LBPRGKRZSA-N 459.771 1.060 0 50 JDAA Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)n1 1805491 ZWDFOIWAPIKFMJ-UHFFFAOYSA-N 479.613 1.892 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(F)c1F)CC2 14879410 UEQIZARCTCILKG-SFHVURJKSA-N 475.492 1.971 0 50 JDAA CC[C@H](C)[C@@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 100686626 JHJBNOSZSJDELK-DEOKDLAOSA-N 459.499 1.940 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)Nc4ccc5c(c4)OCCO5)cc3C2=O)C(=O)N1 2325886899 NCPGGQPJQFRABT-QGZVFWFLSA-N 450.451 1.541 0 50 JDAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)ncn1 1772116 SRHHLJADOXFXCJ-UHFFFAOYSA-N 491.551 1.789 0 50 JDAA C[C@H]1CN(S(=O)(=O)c2cc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)ccc2Cl)C[C@@H](C)O1 6552712 KYFIKTBEIFAWKT-TUVASFSCSA-N 467.009 1.936 0 50 JDAA CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(=O)O)C(=O)O)CC1 252532862 FIUVZNZTZNDYCW-JGBLCDHPSA-N 485.578 1.893 0 50 JDAA O=C(N[C@H]1CCN(c2cc(O)nc(O)n2)C1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O 2325878457 QDZAXQXFBPQZKE-MAUKXSAKSA-N 463.494 1.746 0 50 JDAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)[C@@H]1COc3ccccc3O1)CC2 11790803 IMTFDAIFDWAUCX-QFIPXVFZSA-N 491.500 1.834 0 50 JDAA CN1C(=O)C[C@](CC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)(c2ccccc2F)C1=O 15003396 VRSWAWPWUSRJCG-DEOSSOPVSA-N 455.461 1.852 0 50 JDAA COCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C 55558932 ZVBLWLMSTUTDPX-UHFFFAOYSA-N 460.966 1.364 0 50 JDAA COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)[C@@]1(Cc2ccccc2)CCN(C)C1=O 1875359938 UIKGHRLVUOPRGH-RUZDIDTESA-N 467.522 1.693 0 50 JDAA C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N[C@H](C)CCc1ccccc1 1875390186 QIIPVUKHEQPGDR-RYRKJORJSA-N 463.556 1.221 0 50 JDAA CN(C)c1ccc(C(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897411 WHUNBLPKFOUXDS-GOSISDBHSA-N 492.536 1.171 0 50 JDAA O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 9493547 DXALOGBZRKHBLP-UHFFFAOYSA-N 464.569 1.455 0 50 JDAA O=C(NCc1nnc2n1CCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)CC2)c1cccc(F)c1 12454121 ZWDHIZAQGVPEAC-FQEVSTJZSA-N 490.539 1.748 0 50 JDAA Cc1nc(C)c(C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3ccncc3)C2)s1 14542445 DTIVNCFJVHVPGE-IBGZPJMESA-N 454.556 1.958 0 50 JDAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC[C@@H](O)CO)cnc2n1Cc1ccccc1 14542668 MOKLSLXVOWIMTL-IEBWSBKVSA-N 468.510 1.754 0 50 JDAA O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccccc1Cl 19820947 ZCQWXBIARSHAEV-IBGZPJMESA-N 470.961 1.213 0 50 JDAA CC(=O)N[C@@H]1[C@H](OC(=O)COc2ccc(Cl)cc2Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 239347350 MTQSMXVOMNJBSR-KHSAKVFQSA-N 550.344 1.572 0 50 JDAA CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 888089693 YFZWBVRNSWDNGQ-OTWHNJEPSA-N 456.543 1.949 0 50 JDAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2281278 VLEGGZAPOWNCBT-LCPUNJGISA-N 475.526 1.763 0 50 JDAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2c(c1)OCO2 13896622 QKJPCIXKKVECBY-UHFFFAOYSA-N 495.579 1.995 0 50 JDAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)C3=NN(C)C(=O)CC3)CC2=O)cc1 14530764 OJIDHVIDQDZBJZ-OAQYLSRUSA-N 479.537 1.455 0 50 JDAA O=C1CCC(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)=NN1 19884031 VHBKOUDQBAIJSD-XBGMYJNYSA-N 463.582 1.739 0 50 JDAA COCCN1CCC(CN(C)C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CCN(C)C)C2=O)CC1 299760683 QLNFDGMONWCSQC-SANMLTNESA-N 490.620 1.591 0 50 JDAA NC(=O)[C@@H]1C(=O)N(CCCCCC(=O)N=c2cc[nH]cc2)[C@@]23CCOC[C@H]2[C@H]1c1ccccc1O3 828079837 XDQDLDIJLWDVMX-SGUKYYTLSA-N 478.549 1.855 0 50 JDAA biogenic NC(=O)Nc1ccc(C(=O)N2CCC[C@@H](C3CN(C(=O)c4cc(C(N)=O)ccn4)C3)C2)cc1 1875359099 UIRAAHPXUYJHAM-MRXNPFEDSA-N 450.499 1.296 0 50 JDAA COC(=O)c1ccc(-c2cn(-c3cnccc3C(=O)NCc3cnn4ccn(C)c(=O)c34)nn2)cc1 1875387654 RBLQPBOXAGZOBM-UHFFFAOYSA-N 484.476 1.392 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(-n4cc(C(=O)N5CCC6(CCCC6)CC5)nn4)cc3C2=O)C(=O)N1 2325894950 ZYACEGHEWVTHAV-HXUWFJFHSA-N 476.537 1.825 0 50 JDAA CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1[C@H](C)CC[C@@H]2C(=O)N(C)C(=O)[C@H]21 248050651 RBBVROZVRSULQN-HIBPSGHXSA-N 493.582 1.322 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCCN(c3nc4ccccc4[nH]3)C2)cc1 1875351210 OHAJQUGQKPWJCO-GOSISDBHSA-N 484.582 1.975 0 50 JDAA CO[C@]1(C(F)(F)F)CN[C@H](C(=O)NC[C@H](O)COc2ccc(I)cc2)C1 2325861078 FAPKDGCGJKJZID-WHOFXGATSA-N 488.244 1.457 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)c4cnc5cc(O)ccc5c4)cc3C2=O)C(=O)N1 2325895285 RPIANKNDXQOQSS-NRFANRHFSA-N 486.484 1.704 0 50 JDAA CCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 6149642 LSAKZZYKWYIVPY-INIZCTEOSA-N 459.547 1.874 0 50 JDAA C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 11812732 ZXCAUFZIQXLWFT-LJQANCHMSA-N 465.554 1.964 0 50 JDAA Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)C1 110721073 UTQSYANEKNESBR-AWEZNQCLSA-N 463.495 1.754 0 50 JDAA CC(C)NS(=O)(=O)NC(=O)c1cc(-n2c(O)nc(C(F)(F)F)cc2=O)c(F)cc1Cl 685965682 NHWRZZGXROBPNU-UHFFFAOYSA-N 472.804 1.722 0 50 JDAA CC(C)Cc1cc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)n[nH]1 952865541 QPJBHHGWCJEBFW-FPOVZHCZSA-N 466.546 1.187 0 50 JDAA COCCC(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1704322949 SOFDANJPTXXEEC-UGKGYDQZSA-N 483.521 1.129 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccc(Cn3cnnn3)cc1)CCCC(=O)NCCO2 1857706559 LEFYQRAKTBVFRW-UHFFFAOYSA-N 491.552 1.191 0 50 JDAA CN1CC[C@H](C(=O)N2CC3(CCOCC3)C[C@H]2CNC(=O)c2cncc3[nH]ccc23)CC1=O 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JDAA Cc1noc(C)c1CC(=O)N1CCN(C/C=C/CN2CCN(C(=O)Cc3c(C)noc3C)CC2)CC1 2325701032 ZAMRKRQVGQZKLR-AATRIKPKSA-N 498.628 1.526 0 50 JDAA CNC(=S)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 1211468 LLXLUKLPYZMBBW-INIZCTEOSA-N 455.492 1.840 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1cccc(OC)c1)CC2 11815777 DZJAUMYAIKIUHI-SFHVURJKSA-N 497.548 1.128 0 50 JDAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2 11911318 MECPPOPOQPLDOY-SFHVURJKSA-N 498.532 1.939 0 50 JDAA CC[C@H](C)C(=O)C(=O)N1CCc2c(C(=O)OC)c(OCCCc3cnn(C)c3)cc(=O)n2CC1 12129608 OANCAXRVIKMTSF-INIZCTEOSA-N 472.542 1.380 0 50 JDAA O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 17052396 IYSIXVUTWAKRGK-UHFFFAOYSA-N 463.581 1.618 0 50 JDAA Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1 33854754 VBUNOIXRZNJNAD-UHFFFAOYSA-N 457.386 1.619 0 50 JDAA in-man CC(C)NC(=O)CCNC(=O)c1ccc(Cn2cc(CNS(=O)(=O)c3ccccc3)nn2)o1 1875318169 OMCWZNXGOQTYSG-UHFFFAOYSA-N 474.543 1.042 0 50 JDAA C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NS(=O)(=O)N3CCCc4ccccc43)n(C)c2)C1 1875328206 FNBAPZOKUJWNBY-INIZCTEOSA-N 480.612 1.873 0 50 JDAA O=C(NCCNC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2Cl)C1)c1cccn2nnnc12 1875340603 KBFXRVUTGWJSJO-INIZCTEOSA-N 469.933 1.105 0 50 JDAA COc1ccnc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325896454 YVEMLYDZXGHYOO-KRWDZBQOSA-N 465.466 1.246 0 50 JDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccn3)CC2)c(C)c1C 11841395 IAGGCGVFKQAASI-OAQYLSRUSA-N 451.571 1.746 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](n2cc(CO)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245257211 XBMWOIYVVHTYGQ-FADBTOOJSA-N 477.466 1.389 0 50 JDAA CCn1nccc1NC(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325895794 KAUPKRBENXVIEW-MRXNPFEDSA-N 452.471 1.059 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(C(=O)N[C@H]4CCN(C(=O)c5ccc(F)cc5)C4)cc3C2=O)C(=O)N1 2325896453 YRENGQDRTZEAAA-ICSRJNTNSA-N 478.480 1.231 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)CCN3C2=O)cc1 14530509 IBBVCTLAVCAHSB-RBUKOAKNSA-N 463.943 1.291 0 50 JDAA Cc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)C3)n1 19745267 HGIHBBMNHIHIOZ-MOPGFXCFSA-N 458.584 1.689 0 50 JDAA Cc1cc(C(=O)N2C[C@@H]3NC(=O)c4ccc(Cl)c(c4)OCCCn4cc(nn4)CO[C@H]3C2)nn1C 952855815 DMQLGCYXSJDFHK-FPOVZHCZSA-N 499.959 1.596 0 50 JDAA CNS(=O)(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2cc3c(C)nn(C)c3s2)ccc1OC 1875309034 NHIXCPRVIAHJQH-LLVKDONJSA-N 465.557 1.617 0 50 JDAA CC(=O)N1CCC[C@H](C(=O)N[C@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)C1 1875389450 OXUACVLTCDNDGC-LEWJYISDSA-N 458.526 1.622 0 50 JDAA CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc2c(=O)n(CC)c(O)nc2c1 2325864698 XFECXWOYFACTGM-WBVHZDCISA-N 474.514 1.650 0 50 JDAA CC1(C)Cc2cc(S(=O)(=O)Nc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)ccc2O1 2325897327 UQFBHGBYIAPYIC-GOSISDBHSA-N 469.519 1.962 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cnccn2)C1 14538969 WQIVDTBGPRJHSF-FQEVSTJZSA-N 453.543 1.257 0 50 JDAA COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCOCC2)cc(=O)c1O 217761537 NZLGDPMKVFECNN-MRXNPFEDSA-N 463.483 1.898 0 50 JDAA biogenic COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 229896188 DGURENURTFDDPW-MCYZMOQXSA-N 499.951 1.701 0 50 JDAA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)[C@@]4(O)CC5(CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C)OCCO5 257357732 PPZIKNMVCAKMQD-OUBVWIRQSA-N 484.561 1.669 0 50 JDAA Cc1cc(C)nc(N2CCC[C@H](C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)C2)n1 888104005 TVWUWYPPOJOJQR-FQEVSTJZSA-N 464.636 1.575 0 50 JDAA CN(C)CCCCCCCN=c1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)N(C)C2(C)C)c[nH]1 1875350667 WKSZANYYNDVLJO-GOSISDBHSA-N 475.681 1.128 0 50 JDAA CC1CCN(S(=O)(=O)c2ccc(C(=O)NS(=O)(=O)c3cccc(C(N)=O)c3)s2)CC1 2325841072 BXZUSYQQCIZYBO-UHFFFAOYSA-N 471.582 1.386 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4c[nH]nc4-c4ccc(F)cc4)cc3C2=O)C(=O)N1 2325886756 HTXJKXBBNROSRZ-LJQANCHMSA-N 461.453 1.907 0 50 JDAA 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COc1ccc(OC[C@@H](O)Cn2c(NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 725728 WGCVGQDOYHKJNH-INIZCTEOSA-N 451.483 1.484 0 50 JDAA biogenic Cn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O 6531071 LRILJPRYGFUDPV-UHFFFAOYSA-N 458.569 1.672 0 50 JDAA O=CN1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 11868511 NBTKAMAXPGSBDI-SANMLTNESA-N 477.517 1.693 0 50 JDAA Cn1nc(C(=O)NCCN2CCOCC2)c2c1CCN(C(=O)c1cc(-c3ccccc3)on1)C2 14743377 CAFBSQLHEYOMBU-UHFFFAOYSA-N 464.526 1.336 0 50 JDAA COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC 94566093 RUZYUOTYCVRMRZ-HXUWFJFHSA-N 451.483 1.718 0 50 JDAA fda COC(=O)CN(C(=S)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 100608392 JMLHDHMXMFDDTG-SFHVURJKSA-N 485.518 1.986 0 50 JDAA CC(C)CCN1C(=O)CCCN(C(=O)c2cn[nH]c2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857740425 INOMACYEEMVKNP-LJQANCHMSA-N 483.617 1.931 0 50 JDAA CN1CCC(=O)Nc2cc(C(=O)N3CC(F)(c4cn([C@@H](Cc5ccccc5)C(N)=O)nn4)C3)ccc21 2325850582 BUTFFJAYXZYXOS-FQEVSTJZSA-N 491.527 1.646 0 50 JDAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 11911914 JZRTXWXWUSIQHT-SSOJOUAXSA-N 484.528 1.714 0 50 JDAA COc1ccc(CN2CCc3c(c(C(=O)NCCCN4CCOCC4)nn3C)C2)c(OC)c1OC 14539859 LRZGVBXIEREPPX-UHFFFAOYSA-N 487.601 1.456 0 50 JDAA COc1cc(C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O 195512900 BTDVYOKUHWMJJD-QQMWJTONSA-N 497.500 1.907 0 50 JDAA biogenic CC(=O)c1cccc(Cn2cc(C[C@H](CC(=O)O)NC(=O)c3nnc4ccccc4c3O)nn2)c1 1875355355 HQTFWONUAICMIU-QGZVFWFLSA-N 474.477 1.994 0 50 JDAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc([C@@H](O)c4ccc(Cl)cc4F)nn3)C2=O)C(=O)N1 1875356795 RVTQSGYGKIIXOG-ICSRJNTNSA-N 469.860 1.903 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNc4ncnc5cnccc45)c3C2=O)C(=O)N1 2325896697 DQTDVHRUELGABA-GOSISDBHSA-N 473.493 1.730 0 50 JDAA O=C1NCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 9061072 QFTBXSQBFGAJPP-FQEVSTJZSA-N 476.986 1.568 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2cnn(C)c2C)CC(=O)N(Cc2ccc(OC)cc2)C1 14733851 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COCCn1ccnc1CN1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875242152 KODMDTXAMQKCDD-DVBNTOJCSA-N 492.624 1.578 0 50 JDAA C[C@@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C1(n2cc(Br)cn2)CC1 2325877176 LKAQKEAHKCGWDN-GFCCVEGCSA-N 466.361 1.720 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@@H]4CCC[C@H]4n4cccn4)cc3C2=O)C(=O)N1 2325886761 HYWPTDXOPIESIM-GUDVDZBRSA-N 451.483 1.664 0 50 JDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cn1ncc3ccccc31)CC2 14530842 CYQKLHLFBKQECX-HXUWFJFHSA-N 493.612 1.678 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cc(-c3ccccc3)nn1C)CCCNC2=O 1857706276 OEECDZUTQXZBMH-UHFFFAOYSA-N 491.548 1.867 0 50 JDAA CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325897136 PHETVTHWSGTHPK-LJQANCHMSA-N 484.534 1.843 0 50 JDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)N3CCOCC3)C(C)C)CC2)cc1 245255444 IFXDGBGSZBYBKV-IPJJNNNSSA-N 495.642 1.780 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cc(C(F)F)nn1C)CCCNC2=O 1857706786 QUCGEBJEEIIFBM-UHFFFAOYSA-N 465.457 1.137 0 50 JDAA COC(=O)c1ccc(COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 1864314 LEXFUHGUZHSTBW-GOSISDBHSA-N 459.476 1.616 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 2819066 KBSBXDPVYYKTQR-CYBMUJFWSA-N 468.557 1.249 0 50 JDAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccccc1 8818839 ZKXAHBKZVXGMEQ-LCPUNJGISA-N 473.510 1.672 0 50 JDAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CNC(CO)(CO)CO)cc12 8934975 MMZBWNTWESTRDG-FQEVSTJZSA-N 486.565 1.220 0 50 JDAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)[C@H](c1cccnc1)N1CCOCC1)CC2 14541847 CLMDIGLSCZUCMB-VWLOTQADSA-N 488.592 1.986 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(NCc1cccnc1)n2C[C@H](O)COc1ccc(Cl)cc1 170624463 FVAXTBIOVIBZLN-HNNXBMFYSA-N 456.890 1.524 0 50 JDAA Cc1ccccc1SCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952863450 WBBLYFRMISYUEZ-ICSRJNTNSA-N 494.577 1.692 0 50 JDAA CCSCC(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O 952864768 QABCJURJIMAPRN-NRFANRHFSA-N 498.653 1.430 0 50 JDAA Cn1c(CNC(=O)C2(NC(=O)c3ccc(Br)cc3)CCCCC2)cc(=O)n(C)c1=O 1875387135 QGWRSNSUQNFCET-UHFFFAOYSA-N 477.359 1.596 0 50 JDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 239321989 IZSPADOKCWJBKM-QZNHQWIBSA-N 450.241 1.714 0 50 JDAA O=C(C(=O)N1CC[C@@H](Cc2ccccc2)C1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 1875329189 IXLRUVVGFDZTDF-REWPJTCUSA-N 463.534 1.588 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4ccn5ccnc5c4)c3C2=O)C(=O)N1 2325897288 TWOJHIHMVPMXTL-SFHVURJKSA-N 488.504 1.358 0 50 JDAA CSCC[C@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@@H](CC(C)C)NC1=O 952857901 XSBVHVZZHDAZBG-WOJBJXKFSA-N 488.614 1.369 0 50 JDAA O=C1CCCN(C(=O)[C@@H]2COc3ccccc3C2)CCCNC(=O)c2ncccc2OCCN1 1857704177 HCANBWPCIXGZLH-IBGZPJMESA-N 466.538 1.570 0 50 JDAA COc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629968 COQYIUCMMOAVPQ-MRXNPFEDSA-N 457.531 1.263 0 50 JDAA C[C@@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 8234185 JQNVCUBPURTQPQ-GYVHUXHASA-N 480.642 1.712 0 50 JDAA biogenic,in-vitro COc1ccc([C@@H](CC(=O)NCC(=O)NC(C)C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586134 QNODBTCQPGWPJH-OAHLLOKOSA-N 462.499 1.842 0 50 JDAA biogenic CC(C)NC(=O)c1nnc(N2CCO[C@@]3(CCO[C@H]3C)C2)n1CCc1ccc(S(C)(=O)=O)cc1 1750974190 GVEOJDBDGDZZMW-SBUREZEXSA-N 491.614 1.447 0 50 JDAA CN1C(=O)C(=O)N(CCCNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1=O 1875253981 UISSHYLJUAWRBS-UHFFFAOYSA-N 459.509 1.113 0 50 JDAA COCCCn1cc(C[C@@]2(C(=O)O)CCCN(C(=O)CCCOC3CCOCC3)C2)nn1 1875355270 FRZVECAQFUXXCC-QFIPXVFZSA-N 452.552 1.526 0 50 JDAA Cn1ncc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1C(F)F 2325895312 WVPJGHKSUKKYOP-OAHLLOKOSA-N 473.436 1.122 0 50 JDAA CCn1c(SCC(=O)N2CCOCC2)nc2ccc(I)cc2c1=O 2215827 BTYHTKXKRSDMBU-UHFFFAOYSA-N 459.309 1.972 0 50 JDAA CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1SCCS1 15635971 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Cc1c(F)cccc1-n1cc(C[C@@H](O)C(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)nn1 1875353655 BENHPQJOHZIKHT-OAQYLSRUSA-N 453.474 1.665 0 50 JDAA NC(=O)c1ccc(C(=O)NCc2ccccc2OCc2cn([C@@H]3CCO[C@H](CC(=O)O)C3)nn2)nc1 1875355469 KYUHNYDVERPOOT-MOPGFXCFSA-N 494.508 1.476 0 50 JDAA Cn1nc(C2CCC2)cc1NC(=O)NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325886964 PCZMNPSWWTZINB-SFHVURJKSA-N 450.499 1.770 0 50 JDAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)CCCn1cncn1)CC2 15003059 MNDNMQCVDCGODP-UHFFFAOYSA-N 485.566 1.775 0 50 JDAA CCOC(=O)c1c(N)/c(=C\c2cccnc2)c2n1C(=O)[C@H](c1cccnc1)SC=2C(=O)OC 20167944 IXKRUDYYXDLRCE-XATQLNLPSA-N 464.503 1.275 0 50 JDAA COc1ccc(C(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c(OC)n1 22921039 URGIDWWUXCBSHH-UHFFFAOYSA-N 456.543 1.244 0 50 JDAA CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O 95495888 ZGCHNHSVSFNZPW-UGVAJALESA-N 479.507 1.556 0 50 JDAA in-vitro CCN1C[C@H](C(=O)N2CCC([C@@H]3C[C@H](NC(=O)c4cccc(C(N)=O)c4)CCO3)CC2)CCC1=O 2325864499 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Nc1cc(F)ccc1OCc1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 1875356341 ULNBSVABEPHXSL-GOSISDBHSA-N 450.430 1.329 0 50 JDAA N=C(O)OC1(Cc2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCCCC1 1875356513 PAMDDGHRKYJMLM-GOSISDBHSA-N 466.498 1.783 0 50 JDAA CC(C)C[C@H]1NC(=O)CN(C(=O)[C@H](C)O)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100534257 ZWIAQIMNGDAXSV-GHTZIAJQSA-N 485.585 1.189 0 50 JDAA CC(C)(C)c1nc(=NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)s[nH]1 2325897149 PMZKNPGMACDQLO-HNNXBMFYSA-N 484.582 1.963 0 50 JDAA O=C(NC[C@@H]1CCCO1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 13614682 XYFRHMQZHIUSRR-GHTZIAJQSA-N 493.607 1.046 0 50 JDAA COc1ccc(OC)c(CC(=O)N2CCC([C@]3(C)NC(=O)N(CCN4CCOCC4)C3=O)CC2)c1 14990170 XTZSUMICBVQZJX-VWLOTQADSA-N 488.585 1.128 0 50 JDAA C[C@H](CN1CCCC1)NS(=O)(=O)c1cnc(N2CC(c3ocnc3CO)C2)c(Cl)c1 1875343091 PQQGYJADRRTZHX-CYBMUJFWSA-N 455.968 1.582 0 50 JDAA Cn1nc2c(c1NS(=O)(=O)c1cc3c(cc1Br)n(C)c(=O)n3C)COCC2 2325825477 QZRWGXWPQRVBRR-UHFFFAOYSA-N 456.322 1.247 0 50 JDAA CCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 8599509 UATJDSZWFKXCHT-LJQANCHMSA-N 472.567 1.043 0 50 JDAA Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2 14533854 RZXZSPHVQTYAQG-UHFFFAOYSA-N 450.543 1.552 0 50 JDAA CC(C)[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 17000330 AOYNXNRYJJYQFJ-JOCHJYFZSA-N 455.511 1.913 0 50 JDAA COc1ccccc1CN1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2nonc2C)CC3)CC1 299767045 BGHVUUWSXYOGJE-LJQANCHMSA-N 453.543 1.973 0 50 JDAA COc1ccc(O[C@@H](C)C(=O)NCc2ccc(C(=O)NCc3cn(C4(C(=O)O)CC4)nn3)cc2)cc1 1875355462 KVYIHLHBTJEPMW-INIZCTEOSA-N 493.520 1.874 0 50 JDAA NS(=O)(=O)c1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)N3CCCC3)C2)cc2c1CCCC2 1875391968 QSTLKEHSGZRGSH-FDDCHVKYSA-N 461.584 1.314 0 50 JDAA N[C@@H](Cc1csc(Br)c1)C(=O)NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 2325861095 FQNFCCRPFMBIQT-VIFPVBQESA-N 494.776 1.870 0 50 JDAA Cc1ncc(/C=C/C(=O)N2CC3(CCOCC3)C[C@@H]2CNC(=O)c2nnc(C)s2)c(O)n1 2332239588 VEFGJPUJENQGIF-QDLOVBKTSA-N 458.544 1.491 0 50 JDAA COC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 1079668 DHASLMFNALCURF-UHFFFAOYSA-N 493.545 1.999 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2 12052768 WOLISSJEQCJLTE-UHFFFAOYSA-N 485.562 1.402 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4cccc5c4OCCO5)cc3C2=O)C(=O)N1 2325887269 ZXFBVIGDCMNQLJ-KRWDZBQOSA-N 450.451 1.541 0 50 JDAA COc1cc(OC)c(OC)cc1CN1CCc2nnc([C@H](C)NC(=O)C3CCN(C)CC3)n2CC1 12195253 LTQKUESUQVLXFF-KRWDZBQOSA-N 486.617 1.881 0 50 JDAA CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 13960830 LMQPOMZQGDDJHV-NRFANRHFSA-N 490.557 1.787 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc(OC)cc1F)CC2 15000330 JXTZGJZMOKXXMP-MRXNPFEDSA-N 487.528 1.698 0 50 JDAA COC(=O)c1ccc(CN2CCc3c(C(=O)N4CCC[C@H](O)C4)c(OC)cc(=O)n3CC2)cc1 19742445 VVXKTUQABNCINQ-IBGZPJMESA-N 469.538 1.299 0 50 JDAA O=C1N[C@H](CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C(O)=Nc2ccccc21 252522932 BKVRHMLMZLXXCY-XLIONFOSSA-N 464.478 1.288 0 50 JDAA C[C@H](C(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 1875321907 AOVZTCFUPCRKAG-AHRSYUTCSA-N 484.578 1.631 0 50 JDAA COc1c(F)cc(CC(=O)N2CC3(CCOCC3)[C@@H]2c2cnn(C)c2)cc1S(N)(=O)=O 1875391930 AJYKOABFJGHGRS-IBGZPJMESA-N 452.508 1.138 0 50 JDAA O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCCC1)N1CCN(CCOCCO)CC1 12038007 UQKJFPPAJDUEFM-IZZNHLLZSA-N 472.674 1.906 0 50 JDAA Cc1ncccc1C(=O)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1 14746627 CDLQWQHUUDLZGS-UHFFFAOYSA-N 486.576 1.990 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O 239434072 YYFCFPHOFMYSCW-XQPJFTJZSA-N 485.873 1.153 0 50 JDAA CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325898901 CSPYRCZAHOEXOU-QGZVFWFLSA-N 467.507 1.145 0 50 JDAA CCn1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C(=O)NC(C)C)n1 2732388 PFWVGYMJULIFIX-OAHLLOKOSA-N 465.580 1.123 0 50 JDAA Cn1ccnc1SCCNC(=O)COc1ccc(N2CCN(C3CCCCC3)CC2)nn1 11909286 MCZPMLUZCJYXKT-UHFFFAOYSA-N 459.620 1.952 0 50 JDAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)[C@@H](C)CC(C)=O)CC3)c1 14883763 ASZUKLADQISBDS-INIZCTEOSA-N 469.538 1.795 0 50 JDAA Cn1c(=O)c2c(nc(NCc3cccnc3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O 170624494 DPGXMEHNBNPVSA-MRXNPFEDSA-N 470.917 1.534 0 50 JDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1 245255627 JJEKIKXGXBDXQY-CADBVGFASA-N 451.589 1.571 0 50 JDAA CCC(COC(=O)CC[N@]1C[C@@H]1C)(COC(=O)CC[N@]1C[C@@H]1C)OC(=O)CC[N@]1C[C@@H]1C 1857524520 OEOQTSUNXODXQL-GZKKAYRISA-N 453.580 1.047 0 50 JDAA COc1ccnc(C(=O)N2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CC2)c2ccccc24)c1 1875242241 OYYMRXUBOSLDGM-INXRYCJYSA-N 489.576 1.779 0 50 JDAA Cn1nc(-c2ccccc2)cc1S(=O)(=O)N1CCN(CC(=O)N2CCc3ccccc32)CC1 2325863090 VEYNHHHSKFCPCP-UHFFFAOYSA-N 465.579 1.983 0 50 JDAA COc1ncccc1C(=O)N1CC(=O)N(Cc2cnn(C)c2)C[C@@H](OCc2cccnc2)C1 14532324 XJAVJJCCSFYAOR-LJQANCHMSA-N 450.499 1.289 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(CCCc1ccccc1)CC2 14962815 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COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cccc(N(C)C)c1)CCCNC2=O 1857705314 BQXLWTIHZCZDRK-UHFFFAOYSA-N 454.527 1.532 0 50 JDAA O=C(Cn1ccccc1=O)NC1CCN(C(=O)[C@@H]2CCCN2C(=O)C2SCCCS2)CC1 1875348128 YEAYNDJFNYHKDS-KRWDZBQOSA-N 478.640 1.143 0 50 JDAA CCS(=O)(=O)Nc1ccc(C(=O)NC2(Cc3cn(Cc4nc(C(=O)O)co4)nn3)CCC2)cc1 1875356076 SQDWONDOLBRGCH-UHFFFAOYSA-N 488.526 1.669 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCN=c4ccnc(C5CC5)[nH]4)c3C2=O)C(=O)N1 2325897095 OOZYKPIGUKRJKC-KRWDZBQOSA-N 462.510 1.481 0 50 JDAA COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 10273371 DHKLYHFZVJVUCG-FQEVSTJZSA-N 492.506 1.673 0 50 JDAA O=C(NC[C@H]1CCCO1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 13614685 XYFRHMQZHIUSRR-WIYYLYMNSA-N 493.607 1.046 0 50 JDAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@@H]23)ccc1O 238923561 OVDSQHZLEDMWIU-VLJMNJQBSA-N 488.543 1.709 0 50 JDAA Cn1ncc2c(O)nc(CN3CCCNC(=O)CC[C@@H](c4ccccc4)CCNC(=O)C3)nc21 1875242021 JKGFNOVCCMLIHA-GOSISDBHSA-N 465.558 1.461 0 50 JDAA COC(=O)c1cc(=NC(=O)N[C@@H](c2ccc(OC)cc2)c2cccc(S(C)(=O)=O)c2)[nH]n1C 1875326931 LTHCMXPRKWOKEU-FQEVSTJZSA-N 472.523 1.952 0 50 JDAA CCOC(=O)[C@@H]1[C@@H](NC(=O)c2ccc3c(=O)n(CC)c(O)nc3c2)CCN1C(=O)OC(C)(C)C 2325864176 IGPWMNAFAWKBTG-RDJZCZTQSA-N 474.514 1.793 0 50 JDAA CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O 622285 CKPZZIVFZHAPAL-UHFFFAOYSA-N 497.595 1.511 0 50 JDAA Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O 1068451 XUMRWILQHXFYPK-UHFFFAOYSA-N 467.555 1.484 0 50 JDAA CS(=O)(=O)N1CCN(S(=O)(=O)c2cnn(-c3ncc(C(F)(F)F)cc3Cl)c2)CC1 263639962 PXHSMAOMCSMIEU-UHFFFAOYSA-N 473.886 1.205 0 50 JDAA O=C(CCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1)c1ccccc1 952859655 ZMBHFXIWBAAWJU-UGKGYDQZSA-N 490.520 1.255 0 50 JDAA CCc1[nH]nc(C(=O)N2CCOC3(CCC(NC(=O)c4ccc(C(N)=O)[nH]4)CC3)C2)c1Cl 1875322039 GMZRBVVZRFJLFF-UHFFFAOYSA-N 462.938 1.636 0 50 JDAA NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1 1875322542 WCVBBGQTJUTGMY-QGZVFWFLSA-N 491.013 1.973 0 50 JDAA COC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)n[nH]1)C2 12246116 CEYSILNGBUFKQD-ZDUSSCGKSA-N 498.627 1.968 0 50 JDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cc(C)n(C)n1)CC2 14879783 HJSPHIKVAXLOJN-UHFFFAOYSA-N 471.558 1.240 0 50 JDAA O=C1C[C@@H](N2CCN([C@@H]3CC(=O)N(c4cccc(F)c4)C3=O)CC2)C(=O)N1c1cccc(F)c1 23076568 QVHAAEJQFBETON-WOJBJXKFSA-N 468.460 1.546 0 50 JDAA O=C(C[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 225414696 LFIBIVLDUYTWNC-BQFCYCMXSA-N 454.914 1.958 0 50 JDAA biogenic CC(=O)OC[C@@H]1O[C@H](Oc2ccccc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253498037 PLWVGIQOXJMZGF-KNJMJIDISA-N 458.847 1.802 0 50 JDAA COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(C)=O)CCCNC(=O)CC2 952865282 VNBQLXGYSJINOK-SFHVURJKSA-N 490.601 1.118 0 50 JDAA O=C(Cc1ccccn1)N1CCCN(C(=O)[C@H]2C[C@@H](O)CN2C(=O)c2ccc(F)cc2)CC1 2325702302 YJFQSYKIDMCARK-NHCUHLMSSA-N 454.502 1.100 0 50 JDAA CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CCC(=O)O 14128458 HROMYAWHLUOUPY-AHCCQAQQSA-N 460.479 1.519 0 50 JDAA investigational Cc1cccc(N2C(=O)C[C@@H](N3CCN([C@@H]4CC(=O)N(c5cccc(C)c5)C4=O)CC3)C2=O)c1 95496406 APZFCKMSCKNMFJ-FGZHOGPDSA-N 460.534 1.885 0 50 JDAA CC(C)NC(=O)c1nnc(N2CC[C@]3(CCCOC3)C2)n1Cc1ccc(S(C)(=O)=O)cc1 1303378358 QTKVZNHUEJDREX-JOCHJYFZSA-N 461.588 1.875 0 50 JDAA O=C1CCCN(C(=O)c2csc(-c3ncccn3)n2)CCCNC(=O)c2ncccc2OCCN1 1857671499 ZCPKXXOSFHALJN-UHFFFAOYSA-N 495.565 1.546 0 50 JDAA CN1C(=O)CCCN(C(=O)Cc2cn3ccsc3n2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875240720 XZTQFXBZYTVBLC-QGZVFWFLSA-N 497.625 1.430 0 50 JDAA COc1ccc([C@@H](NC(=O)N2CCNC(=O)[C@H]2CCO)c2cccc(S(C)(=O)=O)c2)cc1 1875330527 SBVPUVUOYVUUFZ-WOJBJXKFSA-N 461.540 1.081 0 50 JDAA O=C1CC[C@H](N2Cc3c(NS(=O)(=O)c4ccnn4CC4CCC4)cccc3C2=O)C(=O)N1 2325895683 GRBIDZGUJSTSBX-KRWDZBQOSA-N 457.512 1.245 0 50 JDAA C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 240122326 VVLQAWVMYCIJLY-DLECLKEVSA-N 457.533 1.778 0 50 JDAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2 11911319 MECPPOPOQPLDOY-GOSISDBHSA-N 498.532 1.939 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)CCOc1ccccc1)CC2 12130175 GPTZETINUAVPRZ-UHFFFAOYSA-N 497.548 1.490 0 50 JDAA COc1cccc(OC)c1CN1CCc2c(C(=O)NCCCn3ccnc3)c(OC)cc(=O)n2CC1 19800248 VSVBLANDTIKJEO-UHFFFAOYSA-N 495.580 1.949 0 50 JDAA C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO 68197865 QVKPEMXUBULFBM-RISCZKNCSA-N 475.543 1.563 0 50 JDAA in-vitro CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 239165264 NUGCCCLKBVSQEM-QZNHQWIBSA-N 497.241 1.557 0 50 JDAA CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCN(C3CCCC3)C(=O)C2)(c2ccccc2Cl)C1=O 12037394 WZMHCVVYTHESMP-VWLOTQADSA-N 489.016 1.902 0 50 JDAA COC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)n[nH]1)C2 12246115 CEYSILNGBUFKQD-CYBMUJFWSA-N 498.627 1.968 0 50 JDAA O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12 14755788 VAVQJMOIALJEPW-QZTJIDSGSA-N 463.412 1.685 0 50 JDAA O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 247429642 UEKYUIWOLDXTBV-OWQURJOFSA-N 457.533 1.779 0 50 JDAA NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCc2c(F)cccc2C1 1875329845 GHPHDWHSQURHAU-GOSISDBHSA-N 477.514 1.094 0 50 JDAA CCN(CC)CC(=O)NCc1c(S(=O)(=O)NC(=O)C[C@@H]2CCc3ccccc32)c(C)nn1C 1875342573 YCCBFGUCNHRNLR-SFHVURJKSA-N 475.615 1.612 0 50 JDAA Cc1cnc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325898279 ZAQYMJDYQADDBB-MRXNPFEDSA-N 479.497 1.200 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1ccc(OC)cc1F)CC2 20916719 KJZZJQIECXUTGH-UHFFFAOYSA-N 487.528 1.842 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1cccc3nccnc13)CC2 23129858 SQIWVSYVXMHNFB-UHFFFAOYSA-N 491.548 1.638 0 50 JDAA COc1ccc([C@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588164 PZQUIBGZSKLTMD-HIFRSBDPSA-N 481.523 1.505 0 50 JDAA CN1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)CC1 2325887205 XZGMXHNXHQRWIF-QFIPXVFZSA-N 490.564 1.521 0 50 JDAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN([C@@H]2CCSC2)CC3)CCN1 14532317 QZSHAZLDRJBPQM-LJQANCHMSA-N 453.612 1.952 0 50 JDAA Cc1nc(CC(=O)N2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)cs1 14748081 GTVMSXCILYDIMX-UHFFFAOYSA-N 478.578 1.396 0 50 JDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n1 65364583 CLROOVLPJPESBT-UHFFFAOYSA-N 450.996 1.701 0 50 JDAA Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)ccc12 100656050 FHYIXLQAMONDNN-FFZOFVMBSA-N 487.601 1.532 0 50 JDAA O=C1CC2(CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)CC2)N1 1330504655 POQRITTYNGZJKX-UHFFFAOYSA-N 463.556 1.130 0 50 JDAA O=C1NCCCN(C(=O)c2cccnc2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875240936 JRYWJCOQYBMFEW-HEKZAOSPSA-N 459.550 1.770 0 50 JDAA CC(C)c1nc(=NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)s[nH]1 2325897268 SPHFPADMVLHPEU-OAHLLOKOSA-N 470.555 1.789 0 50 JDAA COC[C@H](NC(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)c1cccc(OC)c1 2325898220 XLOWGJUTSNKBIY-PMACEKPBSA-N 466.494 1.965 0 50 JDAA CCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 638232 XPGSFHXPRPAAQR-UHFFFAOYSA-N 455.558 1.886 0 50 JDAA CCn1cc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)cn1 14747500 GVSHNRPSTMQTBF-QFIPXVFZSA-N 467.570 1.785 0 50 JDAA COc1cccc(OC[C@H](O)CNC(=O)Cn2cc(NC(=O)COc3ccccc3)cn2)c1 20271365 IAUYNVDVJIMFSW-GOSISDBHSA-N 454.483 1.465 0 50 JDAA COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 230018458 SJIZLSKWOMRBFP-AVGVDARLSA-N 455.898 1.650 0 50 JDAA biogenic CC(C)[C@@H](OC(=O)[C@H](C)NC(=O)[C@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)O 254114635 IPICFSFUAKDZEI-GBJTYRQASA-N 460.524 1.625 0 50 JDAA Cc1nc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)nn1-c1c(Cl)cccc1Cl 476765878 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Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O 248150506 TVLUNRFTWHWYFX-ZVDOUQERSA-N 463.604 1.093 0 50 JDAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)NCCc2ccc(-n3cccn3)cc2)cc1C 1875388262 TUIDYYRUORNCFU-FYYLOGMGSA-N 468.579 1.972 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNc4nccn(C5CC5)c4=O)c3C2=O)C(=O)N1 2325896692 DPKBCFGBMIFQOK-QGZVFWFLSA-N 478.509 1.284 0 50 JDAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1 1246095 QPXUQQLTAWEAOS-UHFFFAOYSA-N 457.585 1.577 0 50 JDAA CCn1ncc(Br)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2732746 UXSBOKIAVDTKSV-ZDUSSCGKSA-N 473.397 1.425 0 50 JDAA O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 10077250 VMLYTVZZROFHRX-UHFFFAOYSA-N 476.580 1.330 0 50 JDAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(C(=O)Cc2cccnc2)CC3)CCN1 14540902 OGSUIYVSPYKWLR-UHFFFAOYSA-N 486.576 1.610 0 50 JDAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC[C@H](O)CO)cnc2n1CCc1ccccc1 14747302 FGIANEXRFFXRKT-ICSRJNTNSA-N 482.537 1.948 0 50 JDAA O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]12 14754967 STJNJPYTXVWQHH-ZWKOTPCHSA-N 468.362 1.936 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2cc(C)ccc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 244970135 HLGSHDLKGYMREZ-OQEHDIDLSA-N 451.472 1.338 0 50 JDAA COC(=O)[C@H](Cc1ccsc1)NC(=O)[C@H](CCC(N)=O)n1cc(-c2cn3ccccc3n2)nn1 2325850961 LZDQELDFDTUUDL-YJBOKZPZSA-N 481.538 1.361 0 50 JDAA COC(=O)CC[C@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC[C@H]1N1CCOCC1 20149160 JPBJLROXUFDCAE-NZQKXSOJSA-N 456.587 1.960 0 50 JDAA COCC(=O)N1C[C@@H]2NC(=O)CCc3ccc(c(OC)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772713871 UXGLVPUTZIVPCX-REWPJTCUSA-N 497.548 1.057 0 50 JDAA NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccsc1C(=O)NC[C@H]1CCCCN1 1875305727 ZPIPETIEBIWSBI-SJORKVTESA-N 462.597 1.221 0 50 JDAA C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NS(=O)(=O)N3CCCc4ccccc43)n(C)c2)C1 1875328207 FNBAPZOKUJWNBY-MRXNPFEDSA-N 480.612 1.873 0 50 JDAA CCC[C@H](NC(N)=O)C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@@]1(CC(C)C)CCNC1=O 1875334163 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2325897912 MLFLGAPZCBUGMX-CPJSRVTESA-N 462.506 1.971 0 50 JDAA COC(=O)c1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCN(C)C4)n3CC2)cc1 14878710 DSPHGQPBJWJYIZ-FQEVSTJZSA-N 454.575 1.124 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@H](O)c1ccc(Cl)cc1)CCCNC2=O 1857709505 BDRRITWLKMCOKS-OAQYLSRUSA-N 475.929 1.539 0 50 JDAA COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(O)cc(C)n(CC(=O)O)c1=O 217877547 HMUWSJSWMYJRMJ-CYBMUJFWSA-N 470.434 1.255 0 50 JDAA biogenic Cc1cc(C)nc(N2CCC[C@@H](C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)C2)n1 888104006 TVWUWYPPOJOJQR-HXUWFJFHSA-N 464.636 1.575 0 50 JDAA Cc1cnsc1C(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325896812 HPROSHRISYWMRM-OAHLLOKOSA-N 469.523 1.475 0 50 JDAA COCCN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)c2C1=O 11912498 LMBNWDPJAWQPIX-GOSISDBHSA-N 494.548 1.723 0 50 JDAA O=C1CCCN1CCCN1C[C@H](OCc2ccccc2)CN(C(=O)c2cnccn2)CC1=O 14543139 SDMDVKPBJZDMCQ-FQEVSTJZSA-N 451.527 1.359 0 50 JDAA CC(=O)OC[C@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 38264540 IBUZGVQIKARDAF-RGDJUOJXSA-N 492.692 1.434 0 50 JDAA in-vitro CC(=O)OC[C@@H]1O[C@H](SCCOc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 101864984 HTRZOVQXKXBCEX-ZSYZGHEHSA-N 484.523 1.882 0 50 JDAA biogenic CC[C@H](C)[C@H](NC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)n2ccccc2nc1=O)C(N)=O 1848443146 XIXSOKFQCPYTHQ-OXTHUFEASA-N 452.511 1.947 0 50 JDAA CN1CCN(C(=O)c2ccc(CNC(=O)N3CCOC[C@H]3c3noc(-c4cnn(C)c4)n3)cc2)CC1 1875325050 HBHXUNTWYDMVRS-FQEVSTJZSA-N 494.556 1.141 0 50 JDAA Cc1oc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnc4n3[C@@H](C)CCC4)CC2)c1C(=O)O 2325827872 SIBVBUJOVOTEQF-LBPRGKRZSA-N 450.517 1.835 0 50 JDAA CN(CC[C@H](O)c1cccs1)S(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325898885 BNQHIRVEVKAAHZ-HOTGVXAUSA-N 477.564 1.253 0 50 JDAA COc1ccc(OC)c(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 9427166 HPYRNCGDSZPPRF-UHFFFAOYSA-N 476.559 1.293 0 50 JDAA O=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(I)cc1 19597012 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Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)CC1 252536739 JKIWPXNNCHFYTQ-QGZVFWFLSA-N 474.543 1.040 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)CC(C)C)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704316580 VWGNRBZBKFFQJI-UGKGYDQZSA-N 488.629 1.744 0 50 JDAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)[C@@H]1CCCO1)CCCNC(=O)[C@@H](C)NC2=O 1704316879 AXKIMNSGQUBKAE-NQIIRXRSSA-N 498.584 1.201 0 50 JDAA C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c2ccc(F)cc2O1 2325899927 FDAHOXBJQFTRJC-KZULUSFZSA-N 480.452 1.453 0 50 JDAA CN1CCCCC[C@@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccncc2)C1 14538618 MCNBKBVNLILQFV-XZOQPEGZSA-N 458.603 1.939 0 50 JDAA CN1CCCN(C(=O)c2cc(NCc3cnn(C)c3)cc(S(=O)(=O)NC(C)(C)C)c2)CC1 14733461 TVNQKXPEUXYWHU-UHFFFAOYSA-N 462.620 1.887 0 50 JDAA Cn1ccc([C@H]2CCCN(C(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)C2)n1 2325897316 UIWMTEZOKIAKGR-LIRRHRJNSA-N 450.499 1.593 0 50 JDAA CC[C@@H]1C(=O)NCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12191233 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1.293 0 50 JDAA biogenic CCn1ncnc1CN1C[C@@H]2NC(=O)c3ccc(Cl)c(c3)OCCCn3cc(nn3)CO[C@H]2C1 952857343 SCIMDYWCOJUYQY-ICSRJNTNSA-N 486.964 1.525 0 50 JDAA COCC(=O)N1C[C@@H]2NC(=O)CCc3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772703475 LOFJGMFQQKSCMO-REWPJTCUSA-N 497.548 1.057 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4cccc(CO)c4)c3C2=O)C(=O)N1 2325897173 QAKALUFILIZMLI-IBGZPJMESA-N 478.505 1.202 0 50 JDAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)c2csc(SC)n2)CC1=O 14530746 YGSXJKFWQJUKHP-OAHLLOKOSA-N 464.569 1.693 0 50 JDAA Cc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)CCn3cccn3)CC2=O)cs1 14533646 LDLJZKHVGZYTMZ-FQEVSTJZSA-N 454.556 1.890 0 50 JDAA COc1cccc(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c1OC 14985324 IZEUUNFSDFJHFS-UHFFFAOYSA-N 495.580 1.949 0 50 JDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)Cc1ccc2c(c1)OCO2 1857710885 VXXHZYZSAGTRJJ-ZWKOTPCHSA-N 483.496 1.785 0 50 JDAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3cnc(C)nc3O)no2)CC1 2325850156 NTEXCONTHQJRHX-UHFFFAOYSA-N 459.484 1.896 0 50 JDAA CC(=O)N1CCCC(=O)N(CCC(C)C)CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCC1 2356134886 HBBDBDOQXWFHQG-AREMUKBSSA-N 470.614 1.968 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1nc3ccccc3n1C)CC2 14999617 LHZVFRPINJKRAP-UHFFFAOYSA-N 489.580 1.819 0 50 JDAA Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CC(=O)NC[C@H]3CN(CC(C)C)CCO3)C2)cc1 230096266 XKNQTAUMAYCPTD-VXKWHMMOSA-N 480.675 1.458 0 50 JDAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 253595595 GLONBVCUAVPJFV-KKGTYWAHSA-N 464.555 1.796 0 50 JDAA COc1ccc(S(=O)(=O)N[C@@H](C(=O)N(C)CCC2CCN(c3ccncc3)CC2)[C@@H](C)O)cc1 2325849085 FRGPMHYDNNYXCR-WZONZLPQSA-N 490.626 1.883 0 50 JDAA Cc1cnc2c(NC(=O)NCCCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cnn2c1 2325896099 QYQNIHQBRNYAPF-SFHVURJKSA-N 489.492 1.193 0 50 JDAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1 2694923 OXICUXPTTKSVAQ-UHFFFAOYSA-N 486.531 1.552 0 50 JDAA Cc1ccnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)n1 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CCC(=O)N1CCC(C(=O)N2CCc3ncn4c3[C@H]2c2cccc(c2)OCCCNC(=O)C4)CC1 1775983116 HULOCMSTBGHQEA-XMMPIXPASA-N 479.581 1.905 0 50 JDAA CC(C)[C@@H](C(=O)N(C)Cc1nnc2c(=O)[nH]ccn12)S(=O)(=O)c1ccc(Br)cc1 1875341526 WNSSVOHISPVASU-HNNXBMFYSA-N 482.360 1.637 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4snnc4C4CC4)c3C2=O)C(=O)N1 2325897559 ZENMKZAQHZXBKY-HNNXBMFYSA-N 496.549 1.439 0 50 JDAA CCOC(=O)c1nn(CC2CC2)c2c1CN(C(=O)[C@H](c1cccnc1)N1CCOCC1)CC2 14749174 GGKWNHRXIDKYMY-QFIPXVFZSA-N 453.543 1.823 0 50 JDAA O=C1C[C@H](N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1 18271346 AJKYNIOLWYQIJP-QHCPKHFHSA-N 498.605 1.157 0 50 JDAA O=C(NCCN1CCN(C(=O)c2ccccc2)CC1)C(=O)Nc1ccc(Br)cc1 23634093 IEBKGLJXTUUUCO-UHFFFAOYSA-N 459.344 1.962 0 50 JDAA COc1ccc(N2C(=O)[C@H](CC(=O)N3CCN(CCn4c(C)ccc4C)CC3)N=C2O)cc1 252490227 KMRNXTQZWBQOHT-NRFANRHFSA-N 453.543 1.977 0 50 JDAA COCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 888088287 GKWMZZXSQUPKRQ-UHFFFAOYSA-N 471.536 1.075 0 50 JDAA Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)cn2)n1 1353046900 JGINZJNEMOTKSL-UHFFFAOYSA-N 455.544 1.613 0 50 JDAA COC(=O)c1ccc(Cc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875355935 HFMMJNBPQBKSHL-FQEVSTJZSA-N 459.462 1.406 0 50 JDAA COC(=O)[C@@]1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CC=CCC1 1875356082 SREHUGFMCFXVIX-DVECYGJZSA-N 463.494 1.470 0 50 JDAA CC(C)c1nccc(=NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897157 PSQVTZFVMPMNHV-KRWDZBQOSA-N 464.526 1.727 0 50 JDAA COc1ccccc1CCN(C)CC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325900423 YGPWFTAWRBJIDJ-IBGZPJMESA-N 478.505 1.209 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(CCCc1ccccc1)CC2 14962811 IDMSJYRNAZEDCV-FQEVSTJZSA-N 467.566 1.983 0 50 JDAA COC[C@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(OC)cc1 19831726 YJOVBUCSGSAUFD-IBGZPJMESA-N 473.551 1.634 0 50 JDAA COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 25691780 PLZGOCZPZIQDRL-ISBRNDMJSA-N 496.465 1.360 0 50 JDAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(CCO)cc1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(c3ccc(CCO)cc3)C(=O)[C@@H]12 239433332 XNOYNMLCVHVXGU-MWIVGIEESA-N 486.524 1.483 0 50 JDAA C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 409413744 HCEPYGIKCDFDPJ-LVRCVRTGSA-N 451.516 1.908 0 50 JDAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCN(CCOc4ccccc4)CC3)C2=O)cc1 409415012 QYNQKPRHVXCPCX-OAQYLSRUSA-N 452.511 1.733 0 50 JDAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C(C)(C)OC)C[C@@H]1NC2=O 1704333407 ZZZWNRPMGNEJDJ-UGKGYDQZSA-N 497.548 1.517 0 50 JDAA O=C1CSC[C@@H](C(=O)NC[C@]2(c3ccccc3)C[C@@H](NC(=O)COc3ccsn3)C2)N1 1875347817 TVPBGBDEQJIHHP-CKJXQJPGSA-N 460.581 1.086 0 50 JDAA Cn1ccc([C@@H]2CCCN(C(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)C2)n1 2325897315 UIWMTEZOKIAKGR-KUHUBIRLSA-N 450.499 1.593 0 50 JDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)[C@@H]1COc3ccccc3C1)CC2 14742162 FAGMDQGEGMBQCD-SFTDATJTSA-N 495.624 1.880 0 50 JDAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccccc1Cl 95100177 BYDMUNBUQVLIPN-OAQYLSRUSA-N 487.963 1.957 0 50 JDAA Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1 247889860 UZATZYOZCXYBHH-LAUBAEHRSA-N 484.578 1.763 0 50 JDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)c1ccc(-c2nc[nH]n2)cc1 1857714134 SQRKKMXXOPYZMV-RBUKOAKNSA-N 492.511 1.913 0 50 JDAA CC[C@H]1C(=O)NCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12191232 OWOZNOOTZRHDSU-CYFREDJKSA-N 452.486 1.545 0 50 JDAA COCCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(C(=O)COc1ccc(OC)cc1)CC2 15006659 MCCVPJNFDYEWMM-HXUWFJFHSA-N 473.574 1.990 0 50 JDAA COC(=O)CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12 217885825 ZPTDCODQNSFGEY-OAQYLSRUSA-N 453.451 1.498 0 50 JDAA biogenic O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(c5ccc(CCO)cc5)C(=O)[C@H]34)[C@H]2C(=O)N1c1ccc(CCO)cc1 239433331 XNOYNMLCVHVXGU-BUOQGALMSA-N 486.524 1.483 0 50 JDAA 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COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)N1CCC(C)CC1)c(=O)n2-c1ccccc1 20344981 ZARMDRLCCPACIO-UHFFFAOYSA-N 450.495 1.901 0 50 JDAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2CC(=O)N(CCOC)C2)CCO3)CC1 20777242 BOJUOTDKVTUUFX-NRFANRHFSA-N 488.585 1.177 0 50 JDAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 824692088 GZZUPPBMPQXADU-UHFFFAOYSA-N 465.462 1.626 0 50 JDAA O=C1CCCN1CCCN1C[C@@H](OCc2ccccc2)CN(C(=O)c2cc3ncccn3n2)CC1=O 14542859 PFLRNOWVGDEDRG-OAQYLSRUSA-N 490.564 1.612 0 50 JDAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](C)O 239415231 UAMJAWAEYVFBSW-HGSOSGBHSA-N 527.618 1.889 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 241930342 UHVHTJICRJOTIZ-PVIWCNJMSA-N 451.472 1.338 0 50 JDAA CC(C)C[C@H](C(=O)N1CCC[C@H](CNC(=O)[C@H]2CCCN2)C1)N1C(=O)c2ccccc2C1=O 2325851426 ZMGYVKGACXSEQR-DUXKGJEZSA-N 454.571 1.804 0 50 JDAA C[C@H](C(=O)N[C@@H]1COC[C@@H]1NC(=O)[C@@H]1NC(=O)C[C@H]1C(F)(F)F)c1ccc(Br)s1 2325878515 RZADUUOQSFQEEY-NFMCEHEJSA-N 498.321 1.681 0 50 JDAA CN(CCCCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)Cc1cnccn1 2325900049 JBCJCXKZACGOGI-IBGZPJMESA-N 492.536 1.509 0 50 JDAA CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 56870869 CXBGOBGJHGGWIE-ZEKWSJBJSA-N 456.539 1.641 0 50 JDAA in-vitro C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCCN(C)C 245255079 FISPCNOZARKNRS-ULQDDVLXSA-N 473.039 1.607 0 50 JDAA CCc1noc2ncc(S(=O)(=O)Nc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)cc12 2325896934 KRPXHTWRRZWVKT-QGZVFWFLSA-N 469.479 1.347 0 50 JDAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 4552302 IVKAUWABBPXQJU-RTWAWAEBSA-N 466.494 1.853 0 50 JDAA COC[C@@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(OC)cc1 19831725 YJOVBUCSGSAUFD-LJQANCHMSA-N 473.551 1.634 0 50 JDAA CCOC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)ccc1Cl 101391510 QBSWHODZFGWCCU-PEOGOYOCSA-N 477.853 1.782 0 50 JDAA biogenic O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1)NC1CCCCC1 487237609 UIPPINHWBJKXIK-OAQYLSRUSA-N 492.642 1.351 0 50 JDAA COCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C 616568768 YFTNXSITWJNZNC-UHFFFAOYSA-N 468.584 1.481 0 50 JDAA COc1ccc(Cl)cc1CN(C)C(=O)[C@@H](CCC(N)=O)n1cc(-c2cc[nH]c(=N)c2)nn1 1875340700 NNRKGTHYBRNJQY-QGZVFWFLSA-N 457.922 1.880 0 50 JDAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc([C@H](O)c4ccc(Cl)cc4F)nn3)C2=O)C(=O)N1 1875356594 RVTQSGYGKIIXOG-AZUAARDMSA-N 469.860 1.903 0 50 JDAA CCn1cc(Cn2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cn(CC)nc4C)C3)cn2)cn1 2808149 CLFAINBEPNTCQI-GOSISDBHSA-N 474.591 1.712 0 50 JDAA CCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 8611299 RVVHBSMDKNBJSR-UHFFFAOYSA-N 465.547 1.871 0 50 JDAA CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)c1 12364757 WZSDNPYDOXECRN-UHFFFAOYSA-N 463.483 1.275 0 50 JDAA O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(I)cn2)no1 12375099 GUUHSFKQRIBGPL-UHFFFAOYSA-N 453.196 1.578 0 50 JDAA CN(Cc1cccc(OCCN2CCN(C(=O)c3cccnc3)CC2)c1)C[C@H]1CCC(=O)N1 14968385 JAKJNBCDUKYLQW-JOCHJYFZSA-N 451.571 1.629 0 50 JDAA O=C1NCCCN(C(=O)c2ccncc2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875241615 UPDHHYHJPKGGKR-JDRJUVJTSA-N 459.550 1.770 0 50 JDAA COC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)c1 1875309207 YFFWMBVLKQDYRN-QGZVFWFLSA-N 491.570 1.056 0 50 JDAA CCN1CCN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)CC1 19856583 RAPJHTVBFWILBX-UHFFFAOYSA-N 451.330 1.221 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(Cc1ccc3nsnc3c1)CC2 23128777 YOGXCKRVGCJXOO-UHFFFAOYSA-N 493.593 1.937 0 50 JDAA COc1cccc2c1OCc1cn(nn1)CCOc1cccc(c1)CC(=O)NC[C@H]1CN(CCO1)C2 1704321366 KQOJANJHUASOBB-QHCPKHFHSA-N 493.564 1.818 0 50 JDAA CC(C)(C)[C@@]1(C)CN(CCc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CCO1 1875355220 DBVMILYHDBVNCL-QFQXNSOFSA-N 494.596 1.708 0 50 JDAA Cc1nc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)cs1 19838764 DAMXXEDXAQDBQQ-FQEVSTJZSA-N 471.627 1.999 0 50 JDAA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(Br)cc1)c(=O)n2C 20168559 AYYORMUVWHBJES-UHFFFAOYSA-N 475.299 1.982 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@@H]1CCCN(c3ccccn3)C1)CCCNC2=O 1857703185 XHWKHLPXAPMJTI-LJQANCHMSA-N 495.580 1.464 0 50 JDAA C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 1875390185 QIIPVUKHEQPGDR-NUJGCVRESA-N 463.556 1.221 0 50 JDAA Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 680572 LLZYVSFJJNVCNX-UHFFFAOYSA-N 462.333 1.524 0 50 JDAA biogenic COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)Cn3cncn3)CC2=O)cc1 14753401 IGDHTSQTDGKIQH-OAQYLSRUSA-N 467.501 1.882 0 50 JDAA O=S(=O)(N1CCOCC1)N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 16475237 QXVKAZHRJOPMKP-QFIPXVFZSA-N 461.584 1.288 0 50 JDAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3cc4c(nc3O)CCNC4)no2)CC1 1875346607 IZUFNOSILIHFGS-UHFFFAOYSA-N 499.549 1.838 0 50 JDAA COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1OC 916484 YAXFIHHNDDOPJY-UHFFFAOYSA-N 451.520 1.958 0 50 JDAA COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccccc3)n2C)c1 2871791 IWZVOHUZOHNHBN-QGZVFWFLSA-N 469.523 1.796 0 50 JDAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1 8590580 UGNZXCLTZRZNLS-UHFFFAOYSA-N 468.601 1.969 0 50 JDAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)Cn2ccc(C)n2)CC1=O 14749754 JCKFXIAFHQFZQN-HXUWFJFHSA-N 458.515 1.019 0 50 JDAA COC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1 19954887 LODKWRKVTORVDK-UHFFFAOYSA-N 468.510 1.455 0 50 JDAA CCOc1ccc(CN2CCc3c(C(=O)OC)c(OC[C@H]4CC(=O)N(C)C4)cc(=O)n3CC2)cc1 20166287 AXLLWGVUAJBFDL-IBGZPJMESA-N 483.565 1.949 0 50 JDAA CN(C)C(=O)Cn1cnc(=NC(=O)N2CCC(n3ncc4c3CN(C(=O)OC(C)(C)C)C4)CC2)[nH]1 1875316262 DWUPDFWTVGVZQU-UHFFFAOYSA-N 487.565 1.104 0 50 JDAA CC(C)(C)OC(=O)NC1CC(Cn2cc(C(=O)Nc3ccc(-n4nnnc4O)cc3)nn2)C1 1875352533 KNWHTODVSZPYMV-UHFFFAOYSA-N 455.479 1.515 0 50 JDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N[C@@H](CCC(C)(C)C)C(N)=O)c(Br)cc21 2325825567 VNFZIJPABUUISR-NSHDSACASA-N 461.382 1.598 0 50 JDAA CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2 904496 NCXGXMUEXZFCMP-UHFFFAOYSA-N 468.597 1.356 0 50 JDAA CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 13231933 HPPBGJZWIGRGKI-WCQYABFASA-N 482.946 1.560 0 50 JDAA CCc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(=O)cc(C)n1CCN1CCCCC1 14980665 IKLUIAGBUGWGFQ-UHFFFAOYSA-N 474.627 1.825 0 50 JDAA COC(=O)c1ccc(Br)cc1S(=O)(=O)NC(=O)c1cnc2ccnn2c1C 2325819903 UJBBXLDNNFFVMJ-UHFFFAOYSA-N 453.274 1.706 0 50 JDAA Cc1ncc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897662 CRLIEEKPVSRMRI-QGZVFWFLSA-N 479.497 1.200 0 50 JDAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)[C@H](C)n3cncn3)C2)c1 14741333 JNKAGCMGANGUCL-AVRDEDQJSA-N 464.526 1.699 0 50 JDAA O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)N1CCOCC1 220969740 ZOMKJRLQGZCEHG-MOSHPQCFSA-N 498.561 1.395 0 50 JDAA C[C@]1(C[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)NC(=O)NC1=O 1875322607 YNPSOMDPPYAUFJ-GEQKSPFYSA-N 488.541 1.825 0 50 JDAA CN1CCN(C(=O)c2ccc(CNC(=O)N3CCOC[C@@H]3c3noc(-c4cnn(C)c4)n3)cc2)CC1 1875325051 HBHXUNTWYDMVRS-HXUWFJFHSA-N 494.556 1.141 0 50 JDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCNC[C@H]4c4ccc(F)cc4)ccc3C2=O)C(=O)N1 2325895751 IPHISJZCUZSJMJ-PMACEKPBSA-N 450.470 1.373 0 50 JDAA COc1cccc(CO[C@@H]2CN(CC(C)C)C(=O)CN(C(=O)c3nc4ncccn4n3)C2)c1 14748282 OETYLOCUQGMANM-LJQANCHMSA-N 452.515 1.659 0 50 JDAA CCCCc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 20518585 DNIJQPQFCJGQTM-UHFFFAOYSA-N 452.559 1.723 0 50 JDAA COc1cc(OC)cc([C@H](O)CNC(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)c1 1875318821 VTJWVEGEBUFNKR-AUSIDOKSSA-N 470.570 1.934 0 50 JDAA CCN(CC)C(=O)C1CCN(C(=O)c2cccn2Cc2cn(-c3cncc(C(=O)O)c3)nn2)CC1 1875356763 WTQVHKIHBXPQEU-UHFFFAOYSA-N 479.541 1.931 0 50 JDAA COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N3)cc1 2869034 YHMHZDGHKLVBJS-HXUWFJFHSA-N 466.416 1.941 0 50 JDAA CC(C)CN1C[C@H](OCc2ccccc2)CN(C(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)CC1=O 14744004 WSDCAMINPLEHNF-YADHBBJMSA-N 479.643 1.408 0 50 JDAA O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19867396 CVBROWUYAHPNRC-UHFFFAOYSA-N 473.551 1.394 0 50 JDAA NC(=O)[C@H]1C(=O)N(CCCCCC(=O)N=c2cc[nH]cc2)[C@@]23CCOC[C@@H]2[C@H]1c1ccccc1O3 828079836 XDQDLDIJLWDVMX-BLZYYQICSA-N 478.549 1.855 0 50 JDAA biogenic Cc1c(C(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)N(C)C2CCCCC2)cnn1C 916184981 QTGNDAKRPRRYOK-UHFFFAOYSA-N 454.574 1.800 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)c4cccc(CO)c4)c3C2=O)C(=O)N1 2325897174 QAKALUFILIZMLI-LJQANCHMSA-N 478.505 1.202 0 50 JDAA CCOC(=O)CSc1nnnn1-c1ccc(C(=O)OCC(=O)Nc2cccc(O)c2)cc1 2191425 JCACUYUNGBCEHM-UHFFFAOYSA-N 457.468 1.819 0 50 JDAA COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 4035214 GRAUJODFLIRSQQ-LJQANCHMSA-N 492.575 1.674 0 50 JDAA Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1 9849560 KXLTVBFRPMWDSX-FQEVSTJZSA-N 451.523 1.902 0 50 JDAA Cn1nc(C(=O)NCCN2CCOCC2)c2c1CCN(C(=O)c1csc3c1CCCC3)C2 14530933 UXRKEMZMGNTGBI-UHFFFAOYSA-N 457.600 1.621 0 50 JDAA Cc1cc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)n[nH]1 14743457 ZFACULUOXJLDEG-FQEVSTJZSA-N 453.543 1.600 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)CC1=CCCCC1)CC2 14996470 IPXLHFGRGKOSLQ-UHFFFAOYSA-N 471.554 1.911 0 50 JDAA O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccnc1 247429628 UEKYUIWOLDXTBV-CQXVLEBTSA-N 457.533 1.779 0 50 JDAA C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34CO[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1772491752 HCEPYGIKCDFDPJ-PPXZIYOYSA-N 451.516 1.908 0 50 JDAA Cn1cnc(CCNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)n3ccccc3nc2=O)n1 1857526919 NYBCLKASHXVDCC-HNNXBMFYSA-N 462.466 1.138 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4nc(C5CC5)cs4)cc3C2=O)C(=O)N1 2325895956 NKPMERBOFVGPMB-QGZVFWFLSA-N 466.519 1.784 0 50 JDAA O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8611279 LDTGTRMLODVHGJ-QGZVFWFLSA-N 492.548 1.586 0 50 JDAA COc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cc(C(=O)N4CCCC4)nn3)C2)cc1OC 12163207 AVQWMGFAFCBOTL-INIZCTEOSA-N 463.560 1.632 0 50 JDAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(C(=O)[C@H]2CC(=O)c4ccccc42)CC3)CCN1 14748885 GYRAFZSZBCJSKU-NRFANRHFSA-N 497.555 1.758 0 50 JDAA O=C1CC(C(=O)N2C[C@H](n3cccn3)[C@H](NC(=O)c3cc(Cl)sc3Cl)C2)CC(=O)N1 1857531150 YWQFNURZISBXGF-NEPJUHHUSA-N 470.338 1.486 0 50 JDAA O=C1CN(C(=O)c2cnc3cccnn23)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857703828 SSTSHLIMXXHQGE-UHFFFAOYSA-N 456.890 1.154 0 50 JDAA Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1F 9430429 HFKPMJCTCLIRGT-UHFFFAOYSA-N 463.487 1.519 0 50 JDAA Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)n(C)c1=O 9556530 APJXEASAJOSDCH-UHFFFAOYSA-N 461.891 1.156 0 50 JDAA COc1cccc(OC)c1C(=O)N1CCc2nnc([C@@H](CC(C)C)NC(=O)CN(C)C)n2CC1 11783510 JBWYYLOROMPJIA-QGZVFWFLSA-N 472.590 1.759 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4ccn(-c5ccc(F)cc5)n4)cc3C2=O)C(=O)N1 2325886685 FDHGJJGYGYYWLJ-FQEVSTJZSA-N 461.453 1.702 0 50 JDAA CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(C)nn1C)C2 11966513 DZPTVPPKYJSFNR-LLVKDONJSA-N 454.574 1.852 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@@H]1CCCO1)CC2 14993464 RLTQDGSGFUIMIP-FQEVSTJZSA-N 451.523 1.619 0 50 JDAA COc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1C 20998326 NVOLDTFOZHVARE-IBGZPJMESA-N 451.593 1.908 0 50 JDAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@H]5CC[C@H]4C5)CC3)nc21 101742600 GSRNCNYVXKLELZ-ZQIUZPCESA-N 456.572 1.695 0 50 JDAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)c1cc(C)oc1C)CC2 299767125 CTPACOCZJHEKTK-UHFFFAOYSA-N 473.526 1.254 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@H]1CCCN(c3ccccn3)C1)CCCNC2=O 1857703183 XHWKHLPXAPMJTI-IBGZPJMESA-N 495.580 1.464 0 50 JDAA Cc1ccc(CN(CCO)S(=O)(=O)c2cc(C)cnc2NCCN2CC[C@H](N(C)C)C2)cc1 1875342872 LFJMVUWTHOPYSD-QFIPXVFZSA-N 475.659 1.929 0 50 JDAA Cn1c(SCC(=O)Nc2cc(=O)n(C)c(=O)n2C)nnc1-c1ccccc1Br 1160536 QXPQXHYUCRMGJX-UHFFFAOYSA-N 465.333 1.373 0 50 JDAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(C(=O)OC)cc2)CC3)o1 20910923 HFEOIRKEJSQNIV-UHFFFAOYSA-N 453.499 1.792 0 50 JDAA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]23CCCCCC[C@]12[C@H](C(=O)OC)C(O)=C3C(=O)OC 229941278 LHNNGXJHBIKRPZ-VIKJEOLXSA-N 452.456 1.889 0 50 JDAA O=C(N[C@H]1CC[C@H]2CCN(C(=O)c3cnn4c3C(=O)NCC4)[C@H]1C2)c1cnc2cccnc2c1 1875361619 XAPVHEGEQWTBCA-DCPHZVHLSA-N 459.510 1.383 0 50 JDAA NC(=O)C1CC2(C1)C[C@@H](NC(=O)c1cccc(NC(=O)c3ccc4nc[nH]c4c3)c1)CCS2(=O)=O 2325875364 OSOUDFXNPPJLOV-YBBVMAFNSA-N 495.561 1.756 0 50 JDAA COc1ccccc1-n1cc(CN2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OC)C2)cn1 14744663 RBDHRNPEMDKZIX-FQEVSTJZSA-N 455.559 1.553 0 50 JDAA CC(C)=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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 238809500 UZIOUZHBUYLDHW-XUBRWZAZSA-N 801.024 1.120 0 50 JDAA biogenic,in-vitro COc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 239203504 SMVOXEOTWUBRAU-AVPYNIRBSA-N 462.502 1.990 0 50 JDAA CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 252694675 ODSSGDXDVMWCPA-VQHPVUNQSA-N 484.594 1.293 0 50 JDAA biogenic O=C(O)c1cc(S(=O)(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)c(F)c(F)c1F 1875351237 PCFBARCNAJIGTB-OLZOCXBDSA-N 458.414 1.666 0 50 JDAA C[C@@H]1CCC[C@H](C(=O)O)N1C(=O)COCCOCCOCc1cn(Cc2cccc(F)c2)nn1 1875354483 XPNAYIZCOGPDSQ-DYESRHJHSA-N 478.521 1.870 0 50 JDAA O=C(Nc1ccccc1)c1ccc(NCCN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 20351860 DDCPHIMIHCHADA-UHFFFAOYSA-N 474.583 1.704 0 50 JDAA O=C(C[C@@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225417036 FOWKUCDQISJFNA-AOIWGVFYSA-N 452.486 1.486 0 50 JDAA biogenic COc1cccc(CO[C@@H]2CN(C(=O)CCn3cncn3)CC(=O)N(Cc3ccccn3)C2)c1 14740956 WRFVVWJYBSSDQE-QFIPXVFZSA-N 464.526 1.528 0 50 JDAA CN(C)CCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 14986428 HKKQNSULPNNSJH-WXTAPIANSA-N 497.571 1.629 0 50 JDAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(C(=O)c3ccco3)CC2)(c2ccccc2C)C1=O 14996131 FXILUKLWEVEHCE-AREMUKBSSA-N 481.549 1.996 0 50 JDAA CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-] 199478749 NICFUXNQYXFEQA-UHFFFAOYSA-N 450.533 1.921 0 50 JDAA COc1ccc(OC)c(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)c1 229902953 ZVNSXYMNHKFIFK-RDPSFJRHSA-N 450.495 1.650 0 50 JDAA CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@@]3(CN(Cc4ccccc4)CCO3)C2)c1 1875331123 QDRKULSDYAZKHI-JOCHJYFZSA-N 479.624 1.650 0 50 JDAA N=c1[nH]c2cc(C(=O)N3CC[C@H]4CC[C@@H](NC(=O)C[C@H]5CCC(=O)NC5=O)[C@H]3C4)ccc2o1 1875361609 WTGBWSVOSVDYJI-GKLJAUDBSA-N 453.499 1.183 0 50 JDAA Cn1cc(CN2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)cn1 2356140073 SCCLRJGRSBWDJI-WDZJFXIESA-N 462.598 1.859 0 50 JDAA Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)[C@H](c1cccnc1)N1CCOCC1)C2 14538891 SJBHAHHHUFDDRO-QFIPXVFZSA-N 452.559 1.446 0 50 JDAA CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1cccs1)N1[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@@H](c3cccs3)N21 238937018 SVAQKVSUTSVFQJ-PVWHLQNVSA-N 470.576 1.885 0 50 JDAA C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 729262007 ARFYPHXSYFMFGB-YWZLYKJASA-N 468.539 1.672 0 50 JDAA CN1C(=O)CCCN(C(=O)c2cccc3c2OCCO3)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857724541 GVNYCQLJKQJGIA-QGZVFWFLSA-N 495.580 1.563 0 50 JDAA CCCCN(C(=O)COC(=O)c1[nH]nc2c1COC2(C)C)c1c(O)nc(=O)n(CCC)c1N 2325825814 CZWBZBFTQVZOHF-UHFFFAOYSA-N 462.507 1.420 0 50 JDAA O=C(NC1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCc3nncn3C2)CC1)c1ccnn1C1CCC1 2325849079 DNIGHCVBMCEUAW-UTKZUKDTSA-N 494.600 1.174 0 50 JDAA COCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21 3958737 SFNOPEWNJHEMMY-UHFFFAOYSA-N 490.516 1.497 0 50 JDAA Cc1cccc(CNc2cc(C(=O)N3CCC[C@@H](C(N)=O)C3)cc(S(=O)(=O)N(C)C)c2)n1 14732113 AVTYDANKKIELFS-MRXNPFEDSA-N 459.572 1.590 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)Cc1ccsc1)CC2 14982504 KYZZHNGYQLHKIE-UHFFFAOYSA-N 471.539 1.509 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1 169620665 BPQLHNFWBGIOHV-BKJGLDIHSA-N 498.561 1.892 0 50 JDAA CCc1nc(O)ccc1C(=O)N1[C@H]2CC[C@@H]1CNC(=O)c1cc(F)ccc1OCCNC(=O)C2 1857708721 JWKDJLDJBJTODL-JKSUJKDBSA-N 470.501 1.791 0 50 JDAA Cn1nc(C(C)(C)C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5nc(O)[nH]c5c4)CC3)cnc21 1875255737 BAXLSTFILBJIKI-UHFFFAOYSA-N 497.581 1.994 0 50 JDAA Cc1nc2ncccc2cc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325895234 HPFQEUOAKNREKH-FQEVSTJZSA-N 485.500 1.702 0 50 JDAA CC(C)(C(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)c1ccccn1 2325897565 ZIMAUCAERFORJT-GOSISDBHSA-N 491.548 1.769 0 50 JDAA Cn1c(=O)c2c(nc(Br)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O 640015 QULBLDBAHNWAKA-UHFFFAOYSA-N 456.094 1.842 0 50 JDAA COc1ccc(C2(C(=O)N3CCc4nnc(CNC(=O)[C@H]5CCOC5)n4CC3)CCCC2)cc1 14879486 XXXNIPSRSKQJIX-SFHVURJKSA-N 467.570 1.836 0 50 JDAA Cn1ccnc1[C@@](O)(CCNC(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F)C(F)(F)F 916380855 ROWLTGVRMKFZMC-GJZGRUSLSA-N 472.390 1.433 0 50 JDAA Cc1c(F)cccc1C1(C(=O)N2CC(CNC(=O)c3cc(F)cc(S(N)(=O)=O)c3)C2)CC1 2325827792 QOVBLJMLIGAVSY-UHFFFAOYSA-N 463.506 1.841 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCN=c4[nH]ccc5cccnc45)c3C2=O)C(=O)N1 2325897214 RCSMNOYIJKDKBF-SFHVURJKSA-N 472.505 1.757 0 50 JDAA Cc1c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cnn1C 36007476 KRLWHBYLWLVMEJ-UHFFFAOYSA-N 461.466 1.572 0 50 JDAA CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCN(Cc5ccccc5)CC4)n3)c(C)n2)CC1 36235766 MULAAZUYVYTBRJ-UHFFFAOYSA-N 474.613 1.999 0 50 JDAA CCOC(=O)c1cnn(C[C@H](O)CN[C@H](CO)c2cccc(I)c2)c1 2325860490 JSBKYBXENYFTFT-HZPDHXFCSA-N 459.284 1.349 0 50 JDAA COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 34815611 QRPZBKAMSFHVRW-UHFFFAOYSA-N 473.493 1.628 0 50 JDAA in-man COc1ccc([C@@H](CC(=O)NCCN2CCCC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263584921 CCXPNBMIYLQUHJ-MRXNPFEDSA-N 474.510 1.940 0 50 JDAA biogenic COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3)C(=O)C2)(c2ccccc2F)C1=O 299757104 HROWNZZZTNLIFL-VWLOTQADSA-N 467.497 1.734 0 50 JDAA CCSc1ncc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cn1 952858986 MAAFOPQHISFMCL-HKUYNNGSSA-N 482.570 1.167 0 50 JDAA COCCC(=O)N1C[C@@H]2c3ccc(OC)c(c3)OCCN(C(=O)c3ccc[nH]3)CCCNC(=O)[C@H]2C1 1875240126 JBJPMTDSPDARJB-UXHICEINSA-N 498.580 1.643 0 50 JDAA O=C(NC[C@@H]1CN(C(=O)C2=NOCC2)CCC12CCOCC2)c1cnc2c(=O)[nH]ccc2c1 2325894982 GFLQACGIENMWPN-QGZVFWFLSA-N 453.499 1.075 0 50 JDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)Cc1c(C)noc1C)CC2 11787631 IIZJVOJTOWTHPI-UHFFFAOYSA-N 486.569 1.732 0 50 JDAA COC(=O)c1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3Cc3ccccc3)CC2)cc1 11821300 GOSAOVNMBWEUES-JOCHJYFZSA-N 450.539 1.513 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2cccs2)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 14749345 BJZSFOLRPRGOSF-CQSZACIVSA-N 450.586 1.948 0 50 JDAA CN(Cc1n[nH]c(=O)[nH]1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 14889524 NHFWPHUZEUPMQZ-RUZDIDTESA-N 459.506 1.973 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)C1(c3ccccc3)CC1)CC2 14951459 KZGAICSHBRCONK-SFHVURJKSA-N 493.560 1.609 0 50 JDAA Cc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 22239144 KVJSAEQWJNTEGW-UHFFFAOYSA-N 466.541 1.398 0 50 JDAA IC1=c2ccccc2=C2C(I)=c3ccccc3=C12 71787247 XMAFOANUOUQZPN-UHFFFAOYSA-N 454.048 1.802 0 50 JDAA C[C@H](C(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 1875321910 AOVZTCFUPCRKAG-UXPWSPDFSA-N 484.578 1.631 0 50 JDAA O=C(NCCn1ccc(O)nc1=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 1875346087 RZZIZKVIYJCWDD-LLVKDONJSA-N 491.389 1.133 0 50 JDAA Cc1nc2c(cc1C(=O)NCc1ccc3c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C3)c(C)nn2C 2325886699 FOGGSCXTBHGKME-IBGZPJMESA-N 460.494 1.276 0 50 JDAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3nc(C(F)(F)F)cc3C)C2)cnn1C 2732179 DQRRBVWGTUNPHI-HNNXBMFYSA-N 476.525 1.859 0 50 JDAA O=C(NC1CCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 16675762 UZWCXKAWPJZZNG-OAQYLSRUSA-N 477.608 1.809 0 50 JDAA O=C(NCc1ccccc1CN1CCCC1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 65365235 CVSQLTWPJRHISF-UHFFFAOYSA-N 457.552 1.760 0 50 JDAA C[C@@H](C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1)N1CCOCC1 14535709 HIEWTKWZFCYKGE-NRFANRHFSA-N 495.624 1.594 0 50 JDAA Cn1nc(C(F)(F)F)c(Br)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 35678089 SPJHKWPYVKGUCN-ROXVQFJHSA-N 471.255 1.447 0 50 JDAA COc1cc(OC)nc(NC(=O)NS(=O)(=O)NCc2ncc(C(F)(F)F)cc2Cl)n1 261495018 LUZLWWRFXOHFEQ-UHFFFAOYSA-N 470.817 1.717 0 50 JDAA COC(=O)c1cc(C)nc(N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)n1 1875241441 DGTTYIDLZWZEJW-IBGZPJMESA-N 453.543 1.968 0 50 JDAA C[C@@H](Oc1ccc(CO)cc1)c1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875356705 VKKBIIPWDOZNQE-SZNDQCEHSA-N 461.478 1.661 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)Nc4cccnc4)c3C2=O)C(=O)N1 2325898239 XXXMGBWDSXXKSS-KRWDZBQOSA-N 464.482 1.497 0 50 JDAA COC(=O)c1ccc([C@H](C)NS(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325898921 FDVRMHOYXGKEMO-SCLBCKFNSA-N 485.518 1.274 0 50 JDAA Cc1c(NC(=S)NC(=O)c2c(I)cnn2C)c(=O)n(-c2ccccc2)n1C 2795235 NOFKPVFUVRGRCD-UHFFFAOYSA-N 496.334 1.949 0 50 JDAA Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1 9849558 KXLTVBFRPMWDSX-HXUWFJFHSA-N 451.523 1.902 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)c1cc(C)cc(C)c1)CC2 11871167 FDXQNNSEZABZGD-UHFFFAOYSA-N 465.510 1.794 0 50 JDAA CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCN(CC4CC4)CC3)cc2)CC1 12000272 HHNFQBAODAGJIF-UHFFFAOYSA-N 450.605 1.504 0 50 JDAA CN(CCCN1CCOCC1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 19795267 RWXKMIHDRLQXKA-AREMUKBSSA-N 482.556 1.988 0 50 JDAA CC(=O)N1CCN(Cc2nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc3n2C)CC1 19873471 BPTDAJKHMJZQFJ-UHFFFAOYSA-N 487.564 1.894 0 50 JDAA O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 72436999 YJGWYDWPPWZTNW-UHFFFAOYSA-N 457.478 1.843 0 50 JDAA CCCCCCn1cc(S(=O)(=O)N2CCOC[C@H]2c2noc(C(C)C)n2)c(O)nc1=O 1875347027 OYYILFMVKLZGKR-AWEZNQCLSA-N 455.537 1.798 0 50 JDAA COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(C)=O)c2)cc(C(=O)OC)c1 8690038 QQHVXDKTFOPCSD-UHFFFAOYSA-N 491.522 1.856 0 50 JDAA COc1cccc(CO[C@@H]2CN(C(=O)CSc3nncn3C)CC(=O)N(CC(C)C)C2)c1 14539422 CTMLQMMUMZPINB-IBGZPJMESA-N 461.588 1.828 0 50 JDAA COC(=O)CCNC(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC(C)C)c1=O 14980752 KZEHEFQEUAVJGH-UHFFFAOYSA-N 457.527 1.974 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)Cc1ccccc1C)CC2 15007133 XHKNTXHJKBSOIE-UHFFFAOYSA-N 479.537 1.756 0 50 JDAA CCOC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)CC(=O)C[C@@H]5OC(C)(C)OC[C@]54[C@@H]3[C@@H](O)C[C@@]12C 253602062 OGGZMHPAAAAXHP-OVXDTRQGSA-N 466.571 1.720 0 50 JDAA COc1ccc([C@@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588165 PZQUIBGZSKLTMD-UKRRQHHQSA-N 481.523 1.505 0 50 JDAA COc1ccc(CN2C(=O)N[C@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 409413152 APRDTNAUTAHNST-ZIFCJYIRSA-N 450.495 1.313 0 50 JDAA CC(C)(CNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)N1CCOCC1 1857526849 AYVFWZSCAJUVSN-SFHVURJKSA-N 494.548 1.878 0 50 JDAA O=C1CN(Cc2cc(=O)n3ccsc3n2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857707900 OTOKKESSJMFRSO-UHFFFAOYSA-N 475.958 1.540 0 50 JDAA Cc1sc2nc(CN3CCN(C(=O)C[C@@H](O)CNC(=O)OC(C)(C)C)CC3)nc(O)c2c1C 1875308947 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GHKRGBUSAUCLED-QGZVFWFLSA-N 466.523 1.224 0 50 JDAA O=C(C(=O)N1CCC[C@H](N2CCCCCC2)C1)N1CCC(c2ncc3c(n2)CCNC3)CC1 2325827898 TYFDGIGJSZRGNJ-NRFANRHFSA-N 454.619 1.695 0 50 JDAA COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 54313861 VNYFEDWQVKIQGS-OAQYLSRUSA-N 465.554 1.173 0 50 JDAA Cc1nn(CC(=O)N2C[C@H]3C[C@H]2CC[C@@H]3NC(=O)C=C2C3CC4CC(C3)CC2C4)c(=O)n1C 1875359719 NUALDRSVBVLAAE-KHNXULCFSA-N 453.587 1.768 0 50 JDAA CC(=O)O[C@H]1CO[C@@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9090518 VWRHWEAGFVUFRA-RKTXRCNFSA-N 488.375 1.256 0 50 JDAA CCN1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14186331 BVZISSRTNQGHMQ-UHFFFAOYSA-N 463.531 1.956 0 50 JDAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(Cc2cccc4c2OCO4)CC3)CCN1 14753766 LFWHWSGHSAANOW-UHFFFAOYSA-N 473.533 1.790 0 50 JDAA COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3)CC2)c1 54313856 LWQYUSGDMUVDOA-QFIPXVFZSA-N 465.554 1.173 0 50 JDAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C3CC3)C[C@@H]1NC2=O 1704324866 WSPVQTNWMOBUSJ-UGKGYDQZSA-N 465.506 1.502 0 50 JDAA N=c1[nH]c(CC(=O)N2C[C@@]34CCCC[C@@]3(C2)CN(C(=O)c2nc[nH]c3nccc2-3)C4)cs1 1875330007 OJBZESQALPZQTO-FGZHOGPDSA-N 451.556 1.866 0 50 JDAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(CC(=O)N(C)C)CC2)CC(=O)N(Cc2ccccc2)C1=O 14883455 KRHIXAFDQBZKPI-MUUNZHRXSA-N 490.604 1.814 0 50 JDAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)CCc2ccsc2)CCCNC1=O 1704316494 RPOSVIDGXWPHFD-OXQOHEQNSA-N 450.605 1.455 0 50 JDAA Cn1c(=O)nc(O)c2nc(CCC(=O)Nc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)[nH]c21 2325726615 BWWOXIGVGDAUJL-UHFFFAOYSA-N 476.449 1.915 0 50 JDAA CC(C)C(=O)N1CCCN(C(=O)Nc2ccc3c(c2)C(=O)N([C@@H]2CCCNC2=O)C3=O)CC1 2325828877 UOAQBVGZMHUBBI-GOSISDBHSA-N 455.515 1.283 0 50 JDAA CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nnc2c3ccccc3n(C)c2n1 2025404 HTSNMUAVQPWAIO-UHFFFAOYSA-N 452.460 1.531 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccc(O)cc3)CC2)(c2ccccc2F)C1=O 12036719 SPVZCGOLUPAVQJ-VWLOTQADSA-N 469.513 1.913 0 50 JDAA CCCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952863098 SIEGFOIWZHTSGC-QAPCUYQASA-N 472.546 1.179 0 50 JDAA CCCCc1ncc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)[nH]1 952865257 QHYLQELSKFQPSI-ICSRJNTNSA-N 466.546 1.331 0 50 JDAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCNCCCNC(=O)COc2ccc(cc2)C1 1800430306 JDCGBAVDDPJMQW-DEOSSOPVSA-N 463.575 1.200 0 50 JDAA Cc1nc(C)n(Cc2cn(-c3cccc(CNC(=O)c4cnc(N5CCN(C)CC5)s4)c3)nn2)n1 1875334653 XVIMUCJRYYTLHX-UHFFFAOYSA-N 492.613 1.662 0 50 JDAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cn(CC)nc3C(=O)NCC(C)C)C2)c(C)n1 13960160 WAHFCOFWQXJKIX-KRWDZBQOSA-N 493.634 1.853 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc(C)cc1)CC2 14960380 QCOAGSMHTNEUGI-LJQANCHMSA-N 453.539 1.859 0 50 JDAA Cn1cc(C(=O)N2CCC3(CC2)C[C@@H](n2cc(-c4ccc(C(=O)O)cn4)nn2)CCO3)cn1 1875326875 PUOXMLFVSFHTOI-KRWDZBQOSA-N 451.487 1.798 0 50 JDAA Cc1cc(CNc2ccc(S(=O)(=O)NCc3nnc4c(=O)n(C)ccn34)c3ccncc23)ncn1 1875350225 FMOJJTGZCIXQNL-UHFFFAOYSA-N 491.537 1.165 0 50 JDAA CC(C)n1nc(-c2nc([C@@H](C)CNC(=O)CS(=O)(=O)C3CC3)no2)c2ccccc2c1=O 1875358816 KSQIPNUDYZXPIU-ZDUSSCGKSA-N 459.528 1.824 0 50 JDAA O=C(O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1 1136272 JLENQVQEVQYXMI-UHFFFAOYSA-N 451.328 1.951 0 50 JDAA C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 11812733 ZXCAUFZIQXLWFT-IBGZPJMESA-N 465.554 1.964 0 50 JDAA COc1cccc([C@]2(CC(=O)N3CCN(c4ccccc4)C(=O)C3)CC(=O)N(CCN(C)C)C2=O)c1 12283412 KBBOBEZHRJUOCE-MHZLTWQESA-N 492.576 1.519 0 50 JDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)N1CCC[C@H](C)C1)c(=O)n2-c1ccccc1OC 20344992 KYODPTNYPSCPQK-HNNXBMFYSA-N 480.521 1.910 0 50 JDAA O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1)NC1CCCCC1 487237608 UIPPINHWBJKXIK-NRFANRHFSA-N 492.642 1.351 0 50 JDAA COc1ccc([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2ccc3cccnc3c2O)cc1 1776111137 AOZBIILIBHWWTL-SLFFLAALSA-N 456.520 1.745 0 50 JDAA Cc1cc(C(=O)N[C@H](CNC(=O)c2cc3n(n2)CCNC3=O)c2ccccc2)c2n[nH]cc2c1 1875358623 CHUBBWDCMJTQGC-LJQANCHMSA-N 457.494 1.712 0 50 JDAA CN(C)S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 13483795 MXHXUACPQUWNOT-UHFFFAOYSA-N 460.556 1.373 0 50 JDAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2Cc3cccnc3N3C[C@H](O)C[C@H]3C2)C1=O 856603229 FFZSAIDLPXWRRR-XXAUWVGASA-N 485.544 1.984 0 50 JDAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3csc(C)c3)C[C@@H]1NC2=O 952864124 YBWAWSIRUXMOJK-RXVVDRJESA-N 483.550 1.889 0 50 JDAA C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)c3ccc(N4CCC[C@H](C(N)=O)C4)cc3)CC2)C1 1322590433 RDEFVROITBLHAO-BAGYTPMASA-N 469.630 1.841 0 50 JDAA Cc1c(Cl)cccc1C(=O)N[C@H](CC(=O)O)Cc1cn(Cc2cc(=O)n3ccc(N)cc3n2)nn1 1875355345 HMPJVPLPNMBKOE-HNNXBMFYSA-N 495.927 1.694 0 50 JDAA COc1ccc2c(c1)C=C(S(=O)(=O)NCc1ccc3c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C3)CC2 2325886850 LNHWMBGJNPJDHZ-JOCHJYFZSA-N 495.557 1.863 0 50 JDAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)[C@H](C)N1CCOCC1)CC2 14741327 CSJALFNABSKSMG-KRWDZBQOSA-N 456.543 1.722 0 50 JDAA CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20351839 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456.510 1.184 0 50 JDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H]1CCCO1 245255628 JJEKIKXGXBDXQY-VJANTYMQSA-N 451.589 1.571 0 50 JDAA O=C(COCCc1cn(-c2ccccc2C(=O)O)nn1)NCCn1ncc2ccccc2c1=O 1875355226 DIVJSINLQQDVLS-UHFFFAOYSA-N 462.466 1.051 0 50 JDAA N[C@@H](C(=O)NS(=O)(=O)c1cccc(Br)c1Cl)C1CCS(=O)(=O)CC1 2325829497 LBCHNGJSQNAJAC-GFCCVEGCSA-N 459.771 1.060 0 50 JDAA COc1ccc(S(=O)(=O)N2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)cc1OC 14990175 DGVQKAOCPKCHOF-OAHLLOKOSA-N 451.549 1.707 0 50 JDAA O=C1CN(C(=O)c2cnn3ccccc23)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857704737 DERBYVKJAFKJAV-UHFFFAOYSA-N 455.902 1.759 0 50 JDAA CC(=O)N1CCC[C@H](C(=O)N[C@@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)C1 1875389453 OXUACVLTCDNDGC-SFTDATJTSA-N 458.526 1.622 0 50 JDAA Cc1c(C(=O)NCC2(NC(=O)[C@H](C)Oc3ccc(Br)cc3F)CC2)nnn1C 2325827612 KZBYJLWKDYZNPL-NSHDSACASA-N 454.300 1.871 0 50 JDAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCCC[C@H]4C4CCNCC4)cccc3C2=O)C(=O)N1 2325897013 MHJKWNBSXLCZGF-PMACEKPBSA-N 468.554 1.207 0 50 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CCn1cc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)c(C)n1 2809494 JTSLNRORMWZIDU-UHFFFAOYSA-N 468.601 1.217 0 50 JDAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)C[C@H]1NC(=O)c3ccccc31)CC2 11972646 QCZLMONABPFMIP-QGZVFWFLSA-N 453.495 1.682 0 50 JDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1onc2ncccc12 1857709699 MMDFTYZRAOWGCY-DLBZAZTESA-N 463.494 1.833 0 50 JDAA Cc1nn(C(C)C)cc1S(=O)(=O)NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325887098 UPZRENWOVKUSCU-KRWDZBQOSA-N 459.528 1.012 0 50 JDAA Cc1nscc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897894 LVWMDKJNZHOYJJ-INIZCTEOSA-N 484.538 1.867 0 50 JDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccc3c(c1)OCO3)CC2 14733147 FPZIREYHEAVGFO-GOSISDBHSA-N 483.569 1.671 0 50 JDAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)C2=C(C)OCCO2)CC3)cc1 14992672 GATVVNFDXRGMAG-UHFFFAOYSA-N 483.521 1.459 0 50 JDAA Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 20293781 MMOSSBDOFTYNEN-UHFFFAOYSA-N 469.567 1.429 0 50 JDAA Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 252694563 MIOWLQZLZJKGOI-PMZGDVKGSA-N 463.490 1.334 0 50 JDAA biogenic COC(=O)[C@@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 1772820276 RQEZCEFFMHSION-MTHRFZTOSA-N 494.537 1.408 0 50 JDAA Cn1ccc(C(=O)N2CCCC[C@H]2C(=O)N=c2ccn(Cc3cn4ccccc4n3)[nH]2)cc1=O 1875252739 QNNOTXLRNWVWOW-IBGZPJMESA-N 459.510 1.333 0 50 JDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)[C@H]3CC4(CC[C@H]3N)CC4)c(Br)cc21 2325825223 JDKOYJZIOFTDHE-CMPLNLGQSA-N 471.377 1.352 0 50 JDAA CCOC(=O)c1ccc(CNS(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325899274 YKOUPZWIGJEQHR-SFHVURJKSA-N 485.518 1.103 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)Cc1ccccc1F)CC2 14961567 OEARPHDDFYXCCL-UHFFFAOYSA-N 469.473 1.245 0 50 JDAA COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1cccc2c1OCCO2 1475275234 JEDPLXRFAQNKAZ-CQSZACIVSA-N 456.517 1.631 0 50 JDAA O=C(Cc1cnn2ccccc12)NC[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329140 HEFCYMJIAMSCQA-HSZRJFAPSA-N 461.566 1.885 0 50 JDAA O=C1CCC(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)=NN1 14538800 YNLLCXGYKBAXDJ-OAQYLSRUSA-N 466.513 1.890 0 50 JDAA C[C@]1(C2CCN(C(=O)Cc3ccccc3Cl)CC2)NC(=O)N(CCN2CCOCC2)C1=O 23337332 DDESYJGMDAYCAG-HSZRJFAPSA-N 462.978 1.764 0 50 JDAA C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccnc1 240122327 VVLQAWVMYCIJLY-DZHXUWIKSA-N 457.533 1.778 0 50 JDAA CC(=O)N1CCCC(=O)N(CCC(C)C)CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCC1 2356134887 HBBDBDOQXWFHQG-SANMLTNESA-N 470.614 1.968 0 50 JDAA COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 10273372 DHKLYHFZVJVUCG-HXUWFJFHSA-N 492.506 1.673 0 50 JDAA COc1ccc(OC)c(CN2CCc3nnc([C@H](C)NC(=O)C4CCN(C)CC4)n3CC2)c1 11880295 WWPIOASORNZAEA-KRWDZBQOSA-N 456.591 1.873 0 50 JDAA C[C@]1(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)NC(=O)N(CCN2CCOCC2)C1=O 14971822 GPIDBTWYAVZGSE-RUZDIDTESA-N 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O=C1NCc2c1cccc2C(=O)N1CCc2ccccc2[C@H]1CNC(=O)[C@H](O)c1cccnc1 1875359973 VDGASEOSMAKXNN-DHIUTWEWSA-N 456.502 1.914 0 50 JDAA COc1ccc(OC[C@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629428 PFYZDSPKSNSCKK-CQSZACIVSA-N 455.471 1.087 0 50 JDAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccccn3)N(Cc3ccc(F)cc3)C2)c1C(=O)OC 11785984 RHFQTJSYKTUMPC-OALUTQOASA-N 496.499 1.517 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)CCc2cnccn2)C1 14732307 HNXONOKXBHEXNG-HSZRJFAPSA-N 481.597 1.576 0 50 JDAA O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H](Cc1ccccc1)n1cnnn1 170625348 IRRWAOYUIMFFEZ-NRFANRHFSA-N 454.556 1.600 0 50 JDAA CN(C)C(=O)CN1CCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4cccc(F)c4)nc3C2)CC1 299768349 ITUYRPMSFGWTKG-HNNXBMFYSA-N 487.557 1.512 0 50 JDAA CC(C)C[C@H]1NC(=O)c2cc(on2)CNCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 1857741534 XGTFZCSENRDVRF-AZUAARDMSA-N 494.552 1.740 0 50 JDAA CN(Cc1nc(O)c2sccc2n1)C(=O)C(=O)Nc1ccc(C(=O)N2CCOCC2)c(F)c1 1875309762 MCDZVOWKBQOMFQ-UHFFFAOYSA-N 473.486 1.606 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)NCc4cc(F)cc5c4OCOC5)cc3C2=O)C(=O)N1 2325897803 JNAVMOBSUPBIDD-QGZVFWFLSA-N 467.409 1.023 0 50 JDAA COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc3c1OCO3)CC2 19743206 UCWSJJOAEKURBQ-LJQANCHMSA-N 497.548 1.812 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1nc3ccccc3n1C)CC2 20450951 IKCHFAOISYGCQC-UHFFFAOYSA-N 493.564 1.581 0 50 JDAA C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O 239025333 BKVMVOCMLZAROK-XSGUUIGASA-N 562.623 1.308 0 50 JDAA COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]12 245313074 ZNLYGRBFYCVFNC-VBQJREDUSA-N 452.444 1.871 0 50 JDAA CNC(=O)[C@H]1CN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c2ccccc2O1 247960159 QDCVXXKBCOXTDY-GHTZIAJQSA-N 457.552 1.216 0 50 JDAA COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1OC 900081 CFPQDFHFNNZRCC-UHFFFAOYSA-N 477.539 1.818 0 50 JDAA biogenic,in-vitro Cn1cnc2cc(C(=O)N3CCCNC(=O)c4cc(Cl)ccc4OCCNC(=O)C3)ccc21 1857703961 XSXCINIQLPFXSI-UHFFFAOYSA-N 469.929 1.998 0 50 JDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4Cc5cccnc5N5CCC[C@H]5C4)ccc3C2=O)C(=O)N1 2325895832 KVAJOQUMWKPAJI-ICSRJNTNSA-N 459.506 1.467 0 50 JDAA CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1OC(=O)CCC 3861742 CJGYSWNGNKCJSB-YVLZZHOMSA-N 469.391 1.690 0 50 JDAA biogenic,world COc1cc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)CCC(=O)N2)ccc1F 12183699 OLJRCVISQJPJEC-UQBPGWFLSA-N 475.561 1.903 0 50 JDAA Cn1cc([C@@H]2CN(C(=O)c3n[nH]c4c3CCSC4)C[C@H]2NC(=O)CCc2ccncn2)cn1 1875322245 NCGHUXSWHIIRBR-ZWKOTPCHSA-N 466.571 1.080 0 50 JDAA CCCS(=O)(=O)N1CCC(Nc2ncccc2S(=O)(=O)NC[C@@H](O)CCC2CC2)CC1 1875336379 YLKQYKYDHXOSME-SFHVURJKSA-N 474.649 1.527 0 50 JDAA O=C1NCCn2nc(C(=O)N3CCC4(CCCC[C@@H]4NC(=O)C4CCC(O)CC4)CC3)cc21 1875359722 NXWWKLPRUFAHBZ-UHYCVJNDSA-N 457.575 1.459 0 50 JDAA CC(=O)[C@H](Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1 1113894 HDVCYGFIRPUSDM-KRWDZBQOSA-N 458.544 1.233 0 50 JDAA COc1ccc(N2C[C@@H](NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1OC 8601701 WARPBNKAFNKKCU-KRWDZBQOSA-N 489.550 1.260 0 50 JDAA CC(C)CN1C[C@@H](C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)CC1=O 14533199 VATPBIUMQVBOTQ-NRFANRHFSA-N 493.608 1.793 0 50 JDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccc3c(c1)OCCO3)CC2 14753945 SRDCCYCBQIIHKX-LJQANCHMSA-N 497.596 1.713 0 50 JDAA CCOC(=O)N1CCC(NC(=O)C[C@]2(c3ccccc3C)CC(=O)N(CCOC)C2=O)CC1 14992703 CLGKJCPFBOACJC-XMMPIXPASA-N 459.543 1.765 0 50 JDAA COc1ccc(CN2CCc3c(C(=O)NCCCn4cccn4)c(OC)cc(=O)n3CC2)cc1 20599776 FJAJCHTXLZBSHU-UHFFFAOYSA-N 465.554 1.940 0 50 JDAA COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N1CCN(c2cnccn2)CC1 55060854 YDZAMIRKGDTTCC-PEAOBZDDSA-N 450.543 1.038 0 50 JDAA COc1ccc(CCN2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2=O)cc1OC 299754401 JNNIZPTXKNLLRW-HSALFYBXSA-N 465.550 1.902 0 50 JDAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccccc1 8454233 JRRIJCQINDJKIH-VOSMRYOYSA-N 488.569 1.989 0 50 JDAA Cc1nc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)cs1 14539367 YZXMDLFFRGANQK-UHFFFAOYSA-N 464.551 1.467 0 50 JDAA Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(Cl)ccc2I)n(C)c1=O 16606155 HCHWMALNBYAPDW-UHFFFAOYSA-N 473.658 1.330 0 50 JDAA CCS(=O)(=O)c1ncc(CN2CCN(Cc3cccc(OC)c3)C(=O)C2)n1CCOC 55133375 UJYMIGMMNCIOFX-UHFFFAOYSA-N 450.561 1.176 0 50 JDAA Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)no1 229572463 BKHZOUVVJWALIJ-KKUMJFAQSA-N 451.501 1.965 0 50 JDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccco1 245254580 ALBSGJGSCWBLSY-WKILWMFISA-N 451.520 1.936 0 50 JDAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 252693878 GOLGTBLFHKRDDP-SUCPGFJNSA-N 453.926 1.992 0 50 JDAA biogenic COCCN1C(=O)C[C@@](CC(=O)N2CCN(C3CCCC3)C(=O)C2)(c2ccccc2C)C1=O 299793999 IUAPFUMTRMIXCS-VWLOTQADSA-N 455.555 1.642 0 50 JDAA CN1CCN(Cc2ccccc2)[C@H](CNC(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)C1 1465539141 APGXBACPHFBGMM-OAQYLSRUSA-N 452.559 1.230 0 50 JDAA CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 1875252009 RCKVVFKGCLFGIN-QFIPXVFZSA-N 456.524 1.659 0 50 JDAA CC1(C)C[C@@H](NC(=O)c2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)C(C)(C)O1 2325898484 GSRIWJSATUSTSI-ZWKOTPCHSA-N 480.525 1.104 0 50 JDAA C[C@H](O)Cn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 170624503 FCHNZTCWEPLWHY-SFHVURJKSA-N 474.565 1.716 0 50 JDAA COc1ccc([C@@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2cc3c(cc2O)OCO3)cc1 824654533 KNMKQHSZRFYUKZ-QGZVFWFLSA-N 467.478 1.365 0 50 JDAA biogenic O=C(NCc1cccc(OCC(F)(F)F)n1)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1156880607 SCYNOOONQCUJEE-DOTOQJQBSA-N 455.408 1.983 0 50 JDAA O=C(N[C@H]1CCCN(Cc2ccccc2)C1=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1 1875322167 KNVZHOLCJRLNBZ-QFIPXVFZSA-N 485.610 1.539 0 50 JDAA Cc1[nH]nc(C(=O)N2CCC[C@H]([C@H]3CCCN(C(=O)Cc4cc(O)nc(O)n4)C3)C2)c1Cl 1875322599 YIUBPGCLUBXCFJ-KBPBESRZSA-N 462.938 1.906 0 50 JDAA COCC(COC)CC(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ncccc2F)s1 1875325141 RTZWBVLDCSUPGC-UHFFFAOYSA-N 473.548 1.359 0 50 JDAA O=C(NC1(CNC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)CCC1)c1cn(CC2CC2)nn1 2325827991 VXEAKHZZIQMFRN-NRFANRHFSA-N 452.559 1.358 0 50 JDAA O=C1CC[C@H](N2Cc3c(NS(=O)(=O)c4cnn(C5CCCC5)c4)cccc3C2=O)C(=O)N1 2325895982 OCLGVUYXOBDCSK-SFHVURJKSA-N 457.512 1.560 0 50 JDAA COC[C@@H](NC(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)c1cccc(OC)c1 2325898221 XLOWGJUTSNKBIY-UXHICEINSA-N 466.494 1.965 0 50 JDAA CC(C)[C@H](OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)O 34074235 IPICFSFUAKDZEI-AJNGGQMLSA-N 460.524 1.625 0 50 JDAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1 67604201 HCSKEHDYZCRRSG-UHFFFAOYSA-N 460.604 1.446 0 50 JDAA Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1 100934128 UOHKILMNUOYIDB-GOSISDBHSA-N 484.412 1.175 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(CC(=O)N1CCc3ccccc31)CCCC(=O)NCCO2 1857707578 DUQZKCBERFVKAJ-UHFFFAOYSA-N 464.566 1.905 0 50 JDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)CCn1ccccc1=O 1857708116 WAVNESXSAGQOPJ-VQTJNVASSA-N 466.538 1.235 0 50 JDAA O=C(NC1=N[C@@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1)c1ccc(-c2ccccc2C(F)(F)F)o1 1875365524 PNGOBQYGCJPHSN-RUCLQGLUSA-N 458.414 1.606 0 50 JDAA O=C(NCc1ccco1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 854530 YTJITIYIEWFRSU-NRFANRHFSA-N 489.575 1.660 0 50 JDAA CCOC(=O)C1=C(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)NC(=O)N[C@H]1c1ccccc1 252444538 ZOJQNSKQCVPBCS-SZNDQCEHSA-N 470.551 1.956 0 50 JDAA C[C@@H]1NC(=O)CCCN(C(=O)c2ccc[nH]2)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O 1704330267 ATMUBHGAQFYXOQ-HTAPYJJXSA-N 492.580 1.471 0 50 JDAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1 1875388300 VQGMZBNAEBNWLW-BSIFCXSSSA-N 455.540 1.577 0 50 JDAA C[C@@H]1CCNC(=O)[C@@H]1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325827076 USFAVXJTBVIUMM-DAXOMENPSA-N 458.378 1.633 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 638254 YTZHOACUHGFTPL-INIZCTEOSA-N 451.483 1.924 0 50 JDAA COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(N)=O)cc2)cc1OC 2913465 DWBYAGPXONCJQB-ONNFQVAWSA-N 464.525 1.587 0 50 JDAA CCc1nccn1CCC(=O)N1CCc2c(C(=O)OC)c(OC[C@@H]3CCCCO3)cc(=O)n2CC1 11784491 VOSQXBXHPJBTSP-SFHVURJKSA-N 486.569 1.817 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)CC1CCCC1)CC2 12201002 ZMGYEZQSINFSOI-UHFFFAOYSA-N 459.543 1.601 0 50 JDAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)[C@H]1CCOC1)CC2 14953390 DAUSIOKVRMBXRS-KRWDZBQOSA-N 458.486 1.817 0 50 JDAA COc1ccc(-c2noc(CNC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)n2)cc1OC 334161021 RJTUYRUTBPCFCF-OAHLLOKOSA-N 451.439 1.511 0 50 JDAA O=C(CNS(=O)(=O)c1ccc(I)cc1)N[C@H]1c2ccccc2C[C@H]1O 2325861628 VUDXAMROKYJIMC-WBVHZDCISA-N 472.304 1.344 0 50 JDAA CN(C)CCN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 14986430 HKKQNSULPNNSJH-HFJWLAOPSA-N 497.571 1.629 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCCN(c3ncccn3)CC2)(c2ccccc2C)C1=O 14988946 PMFUMBLNZFJNKF-VWLOTQADSA-N 465.554 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Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)c(C)c1 2191989 VPRNCEYMCDWBBS-UHFFFAOYSA-N 463.527 1.998 0 50 JDAA CC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 9427169 BDJZGQFNXGZWIY-UHFFFAOYSA-N 458.544 1.478 0 50 JDAA COc1ccc(C[C@@]2(CCC(=O)N(C)[C@@H]3CS(=O)(=O)C[C@H]3O)CCC(=O)N2)c2ccccc12 12150522 ACBRLBWXTISCIE-REHUZNOOSA-N 474.579 1.436 0 50 JDAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)[C@@H]1CCC(=O)N1)CC2 12190211 AMKAGJOUNUUGLC-KRWDZBQOSA-N 471.485 1.059 0 50 JDAA CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O 14632672 FTTYOIHYERRXQB-UHFFFAOYSA-N 453.529 1.085 0 50 JDAA CC(C)NC(=O)c1cn(CCN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nn1 39437593 RMZJNRRVVJUEKP-UHFFFAOYSA-N 474.509 1.442 0 50 JDAA CSCC[C@@H]1NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952857583 YIXRHAPGDKKTDF-DYVFJYSZSA-N 495.005 1.387 0 50 JDAA COc1ccc2c(c1)C(=O)N[C@H]1COC3(CCN(CC3)C(=O)CCc3cn(nn3)CCCO2)C1 1704319608 YGVLXEPSCSEGMY-GOSISDBHSA-N 469.542 1.582 0 50 JDAA CN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)CCNS(=O)(=O)/C=C/c1ccccc1 1875363425 QZXOXWNZCLLTBL-XUDAUXSOSA-N 474.535 1.808 0 50 JDAA NCC1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)CC1 2325896729 FGGLZHOUDKZMPY-NRFANRHFSA-N 460.534 1.580 0 50 JDAA CS(=O)(=O)CC[C@@H](C(=O)NC1CCCC1)N1C(=O)c2ccc(Br)cc2C1=O 1067877 CVUDLSJNJDSMLV-HNNXBMFYSA-N 457.346 1.907 0 50 JDAA O=C1CCCN1CCCN1C[C@H](OCC2CC2)CN(C(=O)c2ccc3c(c2)OCO3)CC1=O 14533343 LKZNSOGPOZCQHN-IBGZPJMESA-N 457.527 1.507 0 50 JDAA COc1ccc(F)c(C[C@]2(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CCC(=O)N2)c1 14960353 DWERDUILEKYHLY-QHCPKHFHSA-N 477.558 1.812 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 241930341 UHVHTJICRJOTIZ-OQEHDIDLSA-N 451.472 1.338 0 50 JDAA C/C=C/c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c(OC)c1 245225729 ITTIPPGAZMQUQE-NIDBGPCUSA-N 493.509 1.763 0 50 JDAA Cc1ccc(NC(=O)NCc2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875357115 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O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C1 916475513 DZOLSKNDTSZKEH-SFHVURJKSA-N 484.553 1.971 0 50 JDAA CCOCCC(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1704321398 MQSWKJKVHGJWAC-REWPJTCUSA-N 497.548 1.519 0 50 JDAA CC1(C)CN(CCc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CC(C)(C)O1 1875356715 VQIJOYNMFKCTPW-FQEVSTJZSA-N 480.569 1.460 0 50 JDAA NC(=O)c1ccc(CCn2c(SCC(=O)Nc3nccs3)nc3nccnc3c2=O)cc1 2325893990 FETMZSCDFPZDIS-UHFFFAOYSA-N 467.536 1.715 0 50 JDAA CN(c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1)S(C)(=O)=O 1061425 YXIYKXASCDYLCB-UHFFFAOYSA-N 455.514 1.216 0 50 JDAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)CO)CC(=O)N1CC2 1704322869 LHZCYRKTFVHJMQ-VWLOTQADSA-N 470.522 1.408 0 50 JDAA Cn1nccc1[C@H]1CCCN(C(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325897920 MQMILJSTDPFNGX-IFXJQAMLSA-N 450.499 1.593 0 50 JDAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)CCn1nc(C)cc1C)CC2 12243224 KXVQRHCNUFQUNC-UHFFFAOYSA-N 493.564 1.940 0 50 JDAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc3c(c2)OCO3)CC1=O 14533596 CNLYHEJCJPPWFF-FQEVSTJZSA-N 484.505 1.857 0 50 JDAA CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCCCCCN3C(=O)C=CC3=O)C(=O)[C@H]12 170621911 MKKJHBGUQAFUIR-OYSWMMLKSA-N 478.549 1.548 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(N3CCN(c4cnccn4)CC3)CC2)cc1 12213555 CBALTPJSZILARJ-DEOSSOPVSA-N 492.624 1.974 0 50 JDAA CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 12523688 ISTZKNBVXAHGLH-DZGCQCFKSA-N 496.973 1.950 0 50 JDAA CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 252572435 ZIAIJGKAYMWSLZ-JGBLCDHPSA-N 484.594 1.293 0 50 JDAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 252695395 ZIAIJGKAYMWSLZ-FDPKGLCPSA-N 484.594 1.293 0 50 JDAA biogenic O=C1NCCCN(CC2CCOCC2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875241597 BWBNHGHJXSKLOJ-UNIVCBNLSA-N 452.599 1.961 0 50 JDAA 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JDAA CCOC(=O)N1CCN(C2CCN(c3ccc(CC(=O)N4CCC(O)CC4)cc3)CC2)CC1 12152689 PEQHPENIOGIDMX-UHFFFAOYSA-N 458.603 1.955 0 50 JDAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)CCC1=NNC(=O)CC1)CC2 12201637 JKFHDFOGUASVID-UHFFFAOYSA-N 458.515 1.387 0 50 JDAA COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(C)n1)CC2 20917699 URCJVVCMQMQFDN-FQEVSTJZSA-N 468.554 1.786 0 50 JDAA COc1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 253498150 RPHXBVOPPUTUES-WHZJULEDSA-N 454.428 1.157 0 50 JDAA biogenic COc1ccc(CN2CCN(C(=O)COC(=O)c3nnc(O)c4ccccc34)CC2)cc1F 952963147 YYDZHIPXZRADEG-UHFFFAOYSA-N 454.458 1.984 0 50 JDAA CC1(C)CC[C@@H](n2cc(Cn3cccc3C(=O)O)nn2)CN1C(=O)C1=NN(C2CC2)C(=O)CC1 1875355272 FSKQWEZKCQRPEZ-QGZVFWFLSA-N 467.530 1.909 0 50 JDAA COc1ccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1 9746398 IQSCVDOSIOSFRV-UHFFFAOYSA-N 451.531 1.806 0 50 JDAA CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1 11790690 ZLYCEWIRBRRTJI-UHFFFAOYSA-N 481.644 1.353 0 50 JDAA COc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)cc1F 14542780 ONQBDYQAFRSJDY-UHFFFAOYSA-N 491.523 1.850 0 50 JDAA COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 15913874 NYVPNJRUGQUDFZ-UHFFFAOYSA-N 461.540 1.805 0 50 JDAA Cn1nc(C(F)(F)F)c(Br)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 20602366 SPJHKWPYVKGUCN-MEQXXCBNSA-N 471.255 1.447 0 50 JDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc1Cl 82230433 YIUIHQKSSSDMHV-UHFFFAOYSA-N 453.952 1.486 0 50 JDAA Cn1c(=O)c2c(nc(NCc3cccnc3)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O 170624495 DPGXMEHNBNPVSA-INIZCTEOSA-N 470.917 1.534 0 50 JDAA O=C1N[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2 952869268 ZEHDRBCVSSNQSA-URXFXBBRSA-N 477.521 1.989 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NCc4ccc(-n5cccn5)nc4)ccc3C2=O)C(=O)N1 2325896645 CFESASAVKWFCPR-GOSISDBHSA-N 459.466 1.350 0 50 JDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2csc(SC)n2)CC1=O 14530747 YGSXJKFWQJUKHP-HNNXBMFYSA-N 464.569 1.693 0 50 JDAA 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RCFXFMVKMDVOAK-UHFFFAOYSA-N 480.656 1.492 0 50 JDAA COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1 906499043 FSZVASGFIKBZHA-HSZRJFAPSA-N 486.550 1.982 0 50 JDAA Cn1cc(C(=O)NS(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)c(C(C)(C)C)n1 2325825312 LXZVSNAVXFRVPG-UHFFFAOYSA-N 484.376 1.789 0 50 JDAA COc1cccc2c1O[C@H](C(=O)N(C)CCN(C)C(=O)c1occc1CN1CCOCC1)C2 2325827674 MTQZQLQVFAVXLC-FQEVSTJZSA-N 457.527 1.655 0 50 JDAA COC(=O)c1sc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C(=O)OC)c1C 2732641 DPSKKJNTPINKND-CYBMUJFWSA-N 498.583 1.711 0 50 JDAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(C(=O)CN1CCOC1=O)CC2 12036531 ZUYMTIFFCZRTDM-UHFFFAOYSA-N 461.496 1.112 0 50 JDAA O=C(NCc1nnc2n1CCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)CC2)c1cccc(F)c1 12454124 ZWDHIZAQGVPEAC-HXUWFJFHSA-N 490.539 1.748 0 50 JDAA OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 31155964 MAUAGULXOHJIER-RRLSKXGXSA-N 462.539 1.629 0 50 JDAA biogenic,in-vitro Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1 43100953 QCGUSIANLFXSGE-GFCCVEGCSA-N 450.323 1.513 0 50 JDAA fda C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@H]1CCCN(c2ccccc2F)C1 2325828732 POSPJHAMIXIOOZ-AEFFLSMTSA-N 476.574 1.980 0 50 JDAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 1165210 OPTCCZJJEBBTCV-UHFFFAOYSA-N 479.580 1.744 0 50 JDAA O=C(c1cn(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nn1)N1CCOCC1 15001776 OKAKMDYOAFLBRT-UHFFFAOYSA-N 455.540 1.930 0 50 JDAA COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3[C@@H](SC(N)=C4C(=O)Oc5c(OC)cccc5[C@H]43)C2=O)c1 245313084 ZUXBWOKXELQEJF-FRQCXROJSA-N 496.497 1.968 0 50 JDAA COc1ccc2cc1OCCN(C(=O)C1CC1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704316743 CGFYKGGBEASCOS-JOCHJYFZSA-N 483.569 1.447 0 50 JDAA O=C(O)[C@H](C[C@@H]1CCOC1)NC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 1875334275 ILXYORLUKMSLOK-ZOCIIQOWSA-N 450.488 1.841 0 50 JDAA O=C(c1cnn(CC2CC2)c1)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](O)Cc1ccncc1Br 2325829916 WCXHTAYYGDSDIN-LNLFQRSKSA-N 474.359 1.480 0 50 JDAA Cc1ccc(F)c(-n2cc(O)c(C(=O)NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)n2)c1 2325887211 YEQTYYJBIOGBDP-SFHVURJKSA-N 491.479 1.716 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(S(=O)(=O)Cc4ccc(OC(F)F)cc4)cc3C2=O)C(=O)N1 2325900727 HKIXLRBWHIFYSK-MRXNPFEDSA-N 478.429 1.663 0 50 JDAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 2280734 FHDMCYCGTBFTEQ-FXBHHXAOSA-N 451.529 1.816 0 50 JDAA O=C1C[C@H](N2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C(=O)N1c1ccccc1 109675428 HZKYQYHNGCGMJK-QFIPXVFZSA-N 490.626 1.320 0 50 JDAA CC(=O)N1CCCN(C(=O)c2ccc(Cn3cnnn3)cc2)CCNC(=O)C[C@H]1c1ccccc1 952856646 KBQHNCQVIJTCAV-QHCPKHFHSA-N 475.553 1.663 0 50 JDAA COc1cc(C(=O)NCc2nccn2CC(F)(F)F)ccc1S(=O)(=O)NC(=O)C12CC(C1)C2 1875342379 OOFNCPSGMDYPBY-UHFFFAOYSA-N 486.472 1.989 0 50 JDAA Cc1cc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)n(C)n1 2325898296 ZSISPYZLGCIQNR-MRXNPFEDSA-N 481.513 1.144 0 50 JDAA COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccc(Br)cc1 8748234 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COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](n2cc(C(=O)NCC(C)C)nn2)C1 12218910 IRCDMAXJJKYZFZ-CYBMUJFWSA-N 455.562 1.538 0 50 JDAA CC1(C)CC(NC(=O)CN2CCN(CC(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)CC(C)(C)N1 22917039 LWNDZDNQGWFKDZ-UHFFFAOYSA-N 478.726 1.455 0 50 JDAA CC(C)NC(=O)N1C[C@@H]2NC(=O)c3ccc(Cl)c(c3)OCCCn3cc(nn3)CO[C@H]2C1 952864468 ICVNZOZXMOJHAJ-HKUYNNGSSA-N 462.938 1.831 0 50 JDAA COc1cccc2c1OCc1cn(nn1)CCOc1cc(ccc1C)C(=O)NCCNC2=O 1704316892 DHCKTICOBDBUNI-UHFFFAOYSA-N 451.483 1.726 0 50 JDAA NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1 1875322541 WCVBBGQTJUTGMY-KRWDZBQOSA-N 491.013 1.973 0 50 JDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCNC[C@@H]4c4ccc(F)cc4)ccc3C2=O)C(=O)N1 2325895753 IPHISJZCUZSJMJ-VQTJNVASSA-N 450.470 1.373 0 50 JDAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)Cn2cncn2)CC1=O 14533575 SOUZQCXHAHAOBV-QGZVFWFLSA-N 455.437 1.841 0 50 JDAA C[C@H](C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1)N1CCOCC1 14535708 HIEWTKWZFCYKGE-OAQYLSRUSA-N 495.624 1.594 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 242167636 WYEQTOCFACZKOK-JAZQRGJZSA-N 457.863 1.375 0 50 JDAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCc4cnc[nH]4)cn1c23 888104011 UKRWFXHOMNYANN-AWEZNQCLSA-N 454.506 1.541 0 50 JDAA O=C1CN(C(=O)c2cccc(-n3cnnc3)c2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857704286 MAEKBHQZNQYDKR-UHFFFAOYSA-N 482.928 1.692 0 50 JDAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCOC)C1=O 12283116 MIKNATNVHHSTQH-MHECFPHRSA-N 460.527 1.673 0 50 JDAA CCOC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 54979072 PHISWAFWELKWFS-QFIPXVFZSA-N 486.594 1.954 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 247945466 OQPHBVQNRYPHAD-USYVTKNRSA-N 457.863 1.375 0 50 JDAA COc1ccc(CCNS(=O)(=O)c2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)cc1OC 263584817 BELWGTYKVLMMPN-UHFFFAOYSA-N 478.523 1.590 0 50 JDAA biogenic O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(C(=O)N2CCCCC2)CC1 818896090 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CC(C)[C@@H](NC(=O)COCCCn1cc(C[C@H](C(=O)O)C2CC2)nn1)C(=O)N1CCCCC1 1875356780 WYZGXMUHOONFDT-PZJWPPBQSA-N 463.579 1.491 0 50 JDAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5c(c4)OCO5)CC3)nc21 1872371 IIVFVHGYLILBKI-UHFFFAOYSA-N 482.522 1.757 0 50 JDAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccccn3)CC2)c1)C[C@@H]1CCC(=O)N1 12279954 ZCKIYDLDTWKXCE-NRFANRHFSA-N 451.571 1.629 0 50 JDAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC[C@@H](O)CO)cnc2n1Cc1ccccc1 14542667 MOKLSLXVOWIMTL-MJGOQNOKSA-N 468.510 1.754 0 50 JDAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)c4ccc(=O)[nH]c4)CC3)C2=O)cc1 15002957 UYJMRBTUJPRKNZ-DEOSSOPVSA-N 452.511 1.789 0 50 JDAA O=C(c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1)N1CCN(CCO)CC1 19742608 ZFGAGXBCFXENTN-UHFFFAOYSA-N 462.510 1.686 0 50 JDAA Cc1nc(CC(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)cs1 1857698863 LZOXKCKIXKZIFZ-UHFFFAOYSA-N 450.948 1.805 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)[C@H]4CC(=O)N(c5ccccc5F)C4)cc3C2=O)C(=O)N1 2325886805 KEKZPQWZXNXSKF-OXJNMPFZSA-N 478.480 1.256 0 50 JDAA CN1CCN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4CCN(C)CC4)ccc2-3)CC1 4141426 CSIQIAKPGGXVPB-UHFFFAOYSA-N 490.651 1.130 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(Cc2cn(C)nc2C)CC(=O)N(CCc2ccccc2)C1 14744461 GMEYZYRLFLYXJW-QHCPKHFHSA-N 455.603 1.869 0 50 JDAA CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nnc(SCc2[nH]c(=O)[nH]c2C(=O)OCC)s1 3668582 GNBQLZHUTCCJAZ-UHFFFAOYSA-N 486.557 1.509 0 50 JDAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)[C@@H]1CC(=O)N(Cc3ccccn3)C1)CC2 12152776 NDUVUEUEOVTMPA-QGZVFWFLSA-N 482.537 1.251 0 50 JDAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)c4ccc(=O)[nH]c4)CC3)C2=O)cc1 15002959 UYJMRBTUJPRKNZ-XMMPIXPASA-N 452.511 1.789 0 50 JDAA Cn1cc(C(=O)N2CCN(Cc3ccco3)CC2)c(C(=O)N2CCN(Cc3ccco3)CC2)n1 20617190 YCMSWIIBNINHGK-UHFFFAOYSA-N 466.542 1.522 0 50 JDAA Cc1cccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3cc(C)c4c(O)nc(O)nc4n3)CC2)c1 1465096719 PDVPPKRAEHHFNS-HNNXBMFYSA-N 451.483 1.805 0 50 JDAA N=c1[nH]c2cc(C(=O)N3CC[C@H]4CC[C@H](NC(=O)C[C@@H]5CCC(=O)NC5=O)[C@H]3C4)ccc2o1 1875361612 WTGBWSVOSVDYJI-RPCCPQHDSA-N 453.499 1.183 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCN=c4cc(C5CC5)nc[nH]4)c3C2=O)C(=O)N1 2325896669 DAOGZEBQWRFXFN-GOSISDBHSA-N 462.510 1.481 0 50 JDAA Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1 3832372 IVTVGDXNLFLDRM-HNNXBMFYSA-N 458.496 1.977 0 50 JDAA biogenic,world COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)Cn1nc3ccccc3n1)CC2 12003443 OWADAVAFIUWOMR-UHFFFAOYSA-N 466.542 1.462 0 50 JDAA O=C(NCCc1nnc2n1CCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)CC2)C1CCCCC1 14954068 FGELKIRVCOMYSW-JOCHJYFZSA-N 492.624 1.918 0 50 JDAA COc1ccc(CCNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1OC 15936783 BKOQMXQCTMMWCZ-UHFFFAOYSA-N 487.376 1.471 0 50 JDAA COc1ccc(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc1OC 19853958 NFLIPQKVQPNFTG-UHFFFAOYSA-N 495.580 1.949 0 50 JDAA CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1 55364316 MHGZZJNTLIQEKW-UHFFFAOYSA-N 468.554 1.779 0 50 JDAA O=C(O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1 96307095 QWAOJWRYJPALAN-UHFFFAOYSA-N 487.546 1.487 0 50 JDAA in-vitro O=C1C[C@@H](N2CCN([C@@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)C(=O)N1c1ccccc1F 100560615 BCNPRORCCLRGLA-WOJBJXKFSA-N 468.460 1.546 0 50 JDAA CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1 491876178 OKTCGCUIYIHGBH-UHFFFAOYSA-N 491.513 1.760 0 50 JDAA O=C(O)[C@@H]1CCN(S(=O)(=O)c2cc(Cl)c(I)s2)C[C@@H]1C(=O)O 1875336441 DHAWLTWPJQAIEZ-RITPCOANSA-N 479.701 1.802 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)N=c4cc(C5CC5)o[nH]4)c3C2=O)C(=O)N1 2325898185 WEOKIUKVMXZQBI-INIZCTEOSA-N 494.508 1.389 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@H]4CCN(CC(F)F)C4)cc3C2=O)C(=O)N1 2325901177 WXDHQCVYSDJYMB-HOCLYGCPSA-N 450.442 1.013 0 50 JDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(Cc3ccccn3)CC2)cc1C 12435253 UKHOGXZSBZBOEV-QFIPXVFZSA-N 451.571 1.434 0 50 JDAA COC(=O)[C@H]1CCCCN1C(=O)c1cc(NCc2cnn(C)c2)cc(S(=O)(=O)N2CCCC2)c1 14537526 DIJYWKHESAQUFN-OAQYLSRUSA-N 489.598 1.984 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)Cc1ccc(F)cc1)CC2 14986962 SGSBBZWFNTYGPY-UHFFFAOYSA-N 469.473 1.245 0 50 JDAA O=C1C[C@H](N2CCN([C@@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)C(=O)N1c1ccccc1F 100560614 BCNPRORCCLRGLA-BGYRXZFFSA-N 468.460 1.546 0 50 JDAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 207898935 XBRFHJQYMWKYRC-LJQANCHMSA-N 464.478 1.796 0 50 JDAA COc1ccc([C@H](CC(=O)NC[C@H](O)CN2CCOCC2)c2cc3c(cc2O)OCO3)cc1 824654065 GANPFIHRMAUNAK-HKUYNNGSSA-N 458.511 1.461 0 50 JDAA biogenic COC(=O)[C@]1(Cc2cn(-c3cccc(F)c3O)nn2)CCN(C(=O)c2cnc(C)nc2C)C1 1875359345 AYHRETKGNWFKTP-QFIPXVFZSA-N 454.462 1.767 0 50 JDAA COc1cc2nc(N3CCN(C(=O)N[C@@H]4CCN(c5ccccn5)C4)CC3)[nH]c(=N)c2cc1OC 2325875386 PTTLAGANCMVOLT-MRXNPFEDSA-N 478.557 1.565 0 50 JDAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)ccc1OCC(N)=O 1126651 WWAOHQUTUNQXAS-UHFFFAOYSA-N 453.289 1.894 0 50 JDAA COCC(=O)Nc1cnn(-c2cccc(C(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)c2)c1 12192124 CGEMGKHJKBJOEB-UHFFFAOYSA-N 463.494 1.955 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)[C@@H](OC)c1ccccc1)CC2 14954943 HKQLMTAYMCAADS-DEOSSOPVSA-N 497.548 1.409 0 50 JDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1csc(C)n1)CC2 15006261 NGPWJSAEQUXJTI-UHFFFAOYSA-N 474.583 1.963 0 50 JDAA COc1cc2nc3c(cc2c(OC)c1OC)CNCCNCCC(=O)NC[C@H]1CCCN3C1 1857727735 YMIPYWYDSRWERW-MRXNPFEDSA-N 457.575 1.676 0 50 JDAA C[C@H](O)c1ccccc1OCc1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 1875355327 HBHRAJGXOSPYDG-XOBRGWDASA-N 461.478 1.661 0 50 JDAA Cn1nc(C(=O)NCCN2CCOCC2)c2c1CCN(C(=O)c1csc(-c3cccs3)n1)C2 14531158 CRMRHGNUDJOQOK-UHFFFAOYSA-N 486.623 1.866 0 50 JDAA CCCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1 44122529 KTYAOQKEMRXFIY-NXOOKBFXSA-N 458.463 1.246 0 50 JDAA C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1C[C@@H]2CC[C@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 1875321991 DXFZFRAYUKLEAJ-MTMXWMHZSA-N 487.603 1.837 0 50 JDAA O=C(O)Cn1ccc2c(NC(=O)c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)cccc21 2325896410 YBORFTVAIUNWDY-IBGZPJMESA-N 460.446 1.739 0 50 JDAA O=C(CNC(=O)OCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 5062871 CHYJSQZTJQBUSI-FQEVSTJZSA-N 453.495 1.763 0 50 JDAA COc1ccc(C[C@]2(CCC(=O)N(C)[C@@H]3CS(=O)(=O)C[C@H]3O)CCC(=O)N2)c2ccccc12 12150523 ACBRLBWXTISCIE-YOSAUDMPSA-N 474.579 1.436 0 50 JDAA CSCC[C@H]1NC(=O)c2cc(NC(=O)Cn3nnc4ccccc4c3=O)ccc2NC1=O 206248237 YTBNOBDARVEITB-QGZVFWFLSA-N 452.496 1.234 0 50 JDAA Cn1c([C@H]2COc3ccccc3O2)nn(CN2CCC[C@H](CNS(C)(=O)=O)C2)c1=S 239637060 BIQCODBRBVIXFO-RHSMWYFYSA-N 453.590 1.682 0 50 JDAA COc1ccccc1CNc1nc(CN(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)nc2c(C)cccc12 244734756 NLKCZGQMEALICP-VQTJNVASSA-N 486.594 1.511 0 50 JDAA CC(C)C[C@H]1NC(=O)CN(C(=O)[C@@H](C)O)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100534258 ZWIAQIMNGDAXSV-WIYYLYMNSA-N 485.585 1.189 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)Nc4cccc5c4CCO5)cc3C2=O)C(=O)N1 2325895464 AVKULBCNPDHPGV-IBGZPJMESA-N 476.489 1.777 0 50 JDAA COc1cc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc(-n2cccn2)c1 2325895834 KVMYKBVGJMGQPI-HXUWFJFHSA-N 459.462 1.894 0 50 JDAA O=C1NCCN(Cc2cccc3ccccc23)[C@@H]1CC(=O)N1CCC(N2CCOCC2)CC1 15077858 JYINHLDUPVGAJC-XMMPIXPASA-N 450.583 1.854 0 50 JDAA CC1(C)[C@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 67903362 QWWPCQGHWWNGET-LCVVDEIYSA-N 484.630 1.104 0 50 JDAA biogenic,in-vitro CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cc(C)ccc2C(C)C)CC1 170624529 XKQOTQXABTZJEO-LJQANCHMSA-N 498.628 1.447 0 50 JDAA Cc1ncc(CCC(=O)N[C@@H]2CCCN(C(=O)c3ccc4c(c3)CCNC4=O)[C@H]2C)c(O)n1 1875359489 FUCRONHXOUFHHM-VBKZILBWSA-N 451.527 1.519 0 50 JDAA COCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](C)C(=O)N1C2 2100533491 RLTZYDUECCYGPV-GMISPTPDSA-N 498.624 1.115 0 50 JDAA CN1CCN(C(=O)Cn2ccc(=NC(=O)[C@H](c3ccc(Br)cc3)N3CCCC3)[nH]2)CC1 2325828619 MOHXAQKZKNTHBB-NRFANRHFSA-N 489.418 1.617 0 50 JDAA CC1(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc21 2325895625 FMRDIOUMJQPNFG-IBGZPJMESA-N 496.545 1.868 0 50 JDAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@@H]1CC(=O)N(C(C)C)C1)CC2 12190823 RJFYWZJMNBCDAV-QGZVFWFLSA-N 482.537 1.251 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)c1cc3ncccn3n1)CC2 12279580 XUMQYLFLYZQSPE-UHFFFAOYSA-N 498.543 1.797 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cscn2)C1 14535706 XUDHQJYNOGFEMU-LJQANCHMSA-N 458.584 1.924 0 50 JDAA Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 20289292 OYFXHNSARZHDQX-UHFFFAOYSA-N 458.566 1.800 0 50 JDAA N=C(N)NCCC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2)C(=O)O 22589133 BRZHNKBKRRMYHY-HNNXBMFYSA-N 496.476 1.383 0 50 JDAA CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCCc2c(C)nc3nc[nH]n3c2=O)cc1 1875347828 XQZWKSRQOQUXTA-IBGZPJMESA-N 487.538 1.258 0 50 JDAA O=C(Nc1ccc(-c2n[nH]c(C3CNC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387148 RCPRGHVEQNELMH-UHFFFAOYSA-N 466.567 1.641 0 50 JDAA CCc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 625711 WRMYMICRDUSVFQ-GOSISDBHSA-N 455.559 1.816 0 50 JDAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCc2nnc(CNC(=O)[C@@H]3CCOC3)n2CC1 14961314 NVWNWVMOATYALV-HZPDHXFCSA-N 461.950 1.745 0 50 JDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)n1 67629749 KWIPSBFLSQLLFX-UHFFFAOYSA-N 452.531 1.326 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O 247920296 GUDKVGOOQSWBLK-XTRACQSTSA-N 473.566 1.434 0 50 JDAA CC1(C)O[C@H]2C[C@@H](O1)[C@]1(CO)[C@@H]3[C@H](CC[C@]1(O)C2)[C@]1(O)CC[C@H](C2=CC(=O)OC2)[C@@]1(C)C[C@H]3O 257349329 NLEDTDHSTUAHAH-JFKPCCCPSA-N 478.582 1.432 0 50 JDAA CN(C)C[C@@H](O)CN(C)c1ccc2cc(S(=O)(=O)N3CC[C@@]4(CCCCO4)C3)ccc2n1 1875343077 PGFOKNFZEIYXFH-XXBNENTESA-N 462.616 1.927 0 50 JDAA C[C@@H]1CC(=O)N[C@@H]1C(=O)N1C[C@]23CCCC[C@@]2(CN(C(=O)c2ccc4nnn(O)c4c2)C3)C1 1875359537 HUEMASVSHKBGQY-PVUOYTHGSA-N 452.515 1.038 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2snnc2C)C1 14539519 NEKYYZFPNWZNJJ-LJQANCHMSA-N 473.599 1.627 0 50 JDAA CC(=O)N[C@@H]1[C@H](OC(=O)COc2ccc(Cl)cc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 239347351 MTQSMXVOMNJBSR-YYDGMXKLSA-N 550.344 1.572 0 50 JDAA O=C(C(=O)N1CC[C@@H](Cc2ccccc2)C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 1875329187 IXLRUVVGFDZTDF-NZQKXSOJSA-N 463.534 1.588 0 50 JDAA CC1(C)NC(=O)C[C@H]1C(=O)N1CCC(Cc2cn([C@@H]3CCCCC[C@H]3O)nn2)(C(=O)O)CC1 1875355784 QFMNOSFHZVGDKK-RCCFBDPRSA-N 461.563 1.295 0 50 JDAA Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2Cl)n(C)c1=O 8666850 FYEKSLAAEXYIMA-UHFFFAOYSA-N 465.945 1.857 0 50 JDAA CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 14986427 HKKQNSULPNNSJH-DWXRJYCRSA-N 497.571 1.629 0 50 JDAA COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC 94566092 RUZYUOTYCVRMRZ-FQEVSTJZSA-N 451.483 1.718 0 50 JDAA fda O=C(NCCCN1CCOCC1)[C@H]1[C@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 252694062 HUGRUTFDHAQGMM-KSZLKVKMSA-N 464.566 1.331 0 50 JDAA biogenic Cc1cccc(O[C@H](C)C(=O)N2CCN(C(=O)c3cc(C)c4c(O)nc(O)nc4n3)CC2)c1 1465096720 PDVPPKRAEHHFNS-OAHLLOKOSA-N 451.483 1.805 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(-n4cc(-c5ccn([C@H]6CC6(F)F)n5)nn4)ccc3C2=O)C(=O)N1 1875355792 QIBCCRKAQQPSAF-SJORKVTESA-N 453.409 1.472 0 50 JDAA Cc1csc2nc(CC(=O)NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)cn12 2325886655 DNTHWZAVGRHKGE-QGZVFWFLSA-N 451.508 1.324 0 50 JDAA CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2827285 UWZVEZQKYZYGLT-NHFXJNLRSA-N 489.509 1.849 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1 4195801 YHJFYGDZVTVVJQ-QGZVFWFLSA-N 453.561 1.705 0 50 JDAA COCC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OC)=C(N)O1 8826652 DJMIWNKKLGMMQN-XMMPIXPASA-N 450.447 1.894 0 50 JDAA CC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(C)nn1C)C2 11966517 DZPTVPPKYJSFNR-NSHDSACASA-N 454.574 1.852 0 50 JDAA CC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)c1coc3c1C(=O)CCC3)CC2 12193892 WEAVNUBBXBDBCG-KRWDZBQOSA-N 470.574 1.854 0 50 JDAA COc1ccc(CNC(=O)CNC(=O)NCCS(=O)(=O)Nc2ccc(C)c(F)c2)cc1 1875252786 ASERDBXQKVOEEO-UHFFFAOYSA-N 452.508 1.500 0 50 JDAA Cc1ccc(C(=O)NCC(=O)NC[C@@H]2c3ccccc3CCN2C(=O)[C@@H](C)NC(N)=O)s1 1875334522 SGHVWPIQJYXKFU-RHSMWYFYSA-N 457.556 1.085 0 50 JDAA CC(=O)c1ccc(OCc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)cc1 1875356788 XHAGFKLLDQWMAB-NRFANRHFSA-N 459.462 1.810 0 50 JDAA CC(C)C(=O)N1CCCOc2cccc(c2)-c2nccn2CCCNC(=O)[C@H]([C@@H](C)O)NC(=O)C1 2100533943 MKEFLCQMGPVUHQ-GCJKJVERSA-N 485.585 1.189 0 50 JDAA CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)C2=NNC(=O)CC2)CC1=O 14748400 KINDSINCFBIGED-INIZCTEOSA-N 470.448 1.816 0 50 JDAA COc1cc(OC)c(OC)cc1CN1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1 14995855 UODLKWIFAIMTBD-UHFFFAOYSA-N 455.515 1.928 0 50 JDAA C[C@H]1CN(C[C@@H](O)COc2ccc(OC[C@@H](O)CN3C[C@@H](C)O[C@H](C)C3)cc2)C[C@@H](C)O1 33924008 ZBCDBDFHHQCSJQ-YGBDOONVSA-N 452.592 1.384 0 50 JDAA Cc1cc(C(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCNC3=O)c2ccccc2)c2n[nH]cc2c1 1875358622 CHUBBWDCMJTQGC-IBGZPJMESA-N 457.494 1.712 0 50 JDAA CCn1nccc1NC(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325895793 KAUPKRBENXVIEW-INIZCTEOSA-N 452.471 1.059 0 50 JDAA Cn1cc(CNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c(-c2ccccc2)n1 2325895801 KFMJPLSRNRLSRS-FQEVSTJZSA-N 457.490 1.778 0 50 JDAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1 8672717 HTMYOFNOJOMFLL-NRFANRHFSA-N 473.551 1.846 0 50 JDAA Cc1cccc(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(CCN(C)C)C3=O)CC2)n1 12207957 LLKHEQFRTHFBHN-SANMLTNESA-N 481.572 1.826 0 50 JDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1ccccn1)CC2 14997200 UMRAPNWAWTWXIG-UHFFFAOYSA-N 454.527 1.593 0 50 JDAA N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 43102258 UMKHUSRDQFQHAK-RNJMTYCLSA-N 482.629 1.164 0 50 JDAA in-vitro O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F 230491036 HHXSYLTYQVHXMA-UHFFFAOYSA-N 476.379 1.003 0 50 JDAA in-vitro O=C(CCN1C(=O)CCC1=O)N1C[C@H]2CCCC[C@@]2(CNc2cc(=O)n3ccccc3n2)C1 1875359306 AESZZUGNZFPAHX-MZNJEOGPSA-N 451.527 1.664 0 50 JDAA CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)CC1 9845897 PDYJDZYFFLIGIV-UHFFFAOYSA-N 469.560 1.405 0 50 JDAA O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCN(c2ccc(F)cc2)CC1 15563381 NBBWZBDCARTNGL-UHFFFAOYSA-N 451.495 1.948 0 50 JDAA CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 241837492 SKNWZLKBDMUQNJ-ILRDRHFLSA-N 493.582 1.807 0 50 JDAA CN1C(=O)CCCN(C(=O)Cn2ncc3ccccc32)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857724347 WOOTWKITBYINOQ-LJQANCHMSA-N 491.596 1.528 0 50 JDAA O=C(O)CCc1cn(CCCNC(=O)c2cc(C(=O)N3Cc4cc(F)c(F)cc4C3)ccn2)nn1 1875325369 WNCDHTWXAJRHJQ-UHFFFAOYSA-N 484.463 1.945 0 50 JDAA COc1cccnc1-c1cn(C[C@]2(CNC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC23CCC3)nn1 1875359533 HNUDVHHRBICEQZ-FIAZIHOUSA-N 490.564 1.977 0 50 JDAA CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCOC)CC1 14536028 SFISIAIMWSUOCX-UHFFFAOYSA-N 473.574 1.948 0 50 JDAA CCOC(=O)/C=C1/SCC(=O)N1CCN1CCN(S(=O)(=O)c2cccc(C)c2)CC1 207965062 IBBPCMIKPAEJAD-XMHGGMMESA-N 453.586 1.281 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2c(C)cccc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245256983 VGQCYHFFSRXOKZ-UXJHKWJQSA-N 451.472 1.338 0 50 JDAA CCC1(N2CCOCC2)CCN(C(=O)C(=O)N2CCC(CC)(N3CCOCC3)CC2)CC1 2325816830 ALQQRZBWORRCMS-UHFFFAOYSA-N 450.624 1.193 0 50 JDAA CCn1cc(Br)c(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n1 2732879 PNMMAQNXEFJGLQ-CQSZACIVSA-N 487.424 1.767 0 50 JDAA C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3cc(F)c(F)cc3F)CCN2C1=O 14732112 QSDOWTUDWVFQIZ-GBLZOACLSA-N 461.440 1.861 0 50 JDAA O=C(COc1ccccc1Cl)N1C[C@@H]2[C@H](CNS(=O)(=O)c3cn[nH]c3)[C@H]3CC[C@]2(C1)O3 1875248427 PNKBHCMADGKODP-DKYLXPRQSA-N 466.947 1.426 0 50 JDAA Cc1nc2nccc(NCCCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)n2n1 2325896912 KDQCAQZYKBKWFT-MRXNPFEDSA-N 476.497 1.138 0 50 JDAA COc1ccc(OC[C@H](O)Cn2c(NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 628166 WGCVGQDOYHKJNH-MRXNPFEDSA-N 451.483 1.484 0 50 JDAA biogenic CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1 2828634 KFAWCRAUDPPYAZ-UHFFFAOYSA-N 471.345 1.655 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)CCc2cnn(C)c2)C1 14538586 NQKFWNSXBYFPLZ-HSZRJFAPSA-N 483.613 1.520 0 50 JDAA O=C(NCCCN1CCN(CCCNC(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 20493887 NXCCAYRNFALKBB-UHFFFAOYSA-N 496.564 1.702 0 50 JDAA O=C1N[C@H]2CN(C(=O)CCCOc3ccccc3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952864564 XHANEWPEAKZYHI-UNMCSNQZSA-N 492.536 1.451 0 50 JDAA O=C1NCCCN(C(=O)c2ccccn2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875242066 LZNKENZVRXSBAW-QRRVGDGBSA-N 459.550 1.770 0 50 JDAA COc1ccc(C(=O)N2CCC[C@H]2CS(=O)(=O)NC(=O)c2ccc3c(C)noc3n2)c(OC)n1 1875342535 VRZODGAHPMVFDH-ZDUSSCGKSA-N 489.510 1.308 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@@H](O)COc1ccc(Br)cc1 626341 VZBFYFAEVWODQT-SECBINFHSA-N 474.109 1.388 0 50 JDAA Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)cc1 8611365 MHKMVUWMHQYPKY-IBGZPJMESA-N 488.585 1.755 0 50 JDAA CO[C@H](C(=O)N1CCC([C@]2(C)NC(=O)N(CCN3CCOCC3)C2=O)CC1)c1ccccc1 20598261 KIBSYKVBSIWTSW-RDPSFJRHSA-N 458.559 1.255 0 50 JDAA CC(=O)N[C@@H]1[C@H](Sc2ccc(F)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245255638 JNGRMYDWJOJMDG-IVDHNXQLSA-N 457.476 1.574 0 50 JDAA CCN(CC)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 59749653 GSQXHLAKLLJERY-UHFFFAOYSA-N 452.577 1.820 0 50 JDAA O=C(CN1C(=O)CNC1=O)N[C@@H]1CN(C(=O)c2ccc(Cl)s2)CC[C@H]1C(F)(F)F 1875322486 UZXQHZQDKMNURH-RKDXNWHRSA-N 452.842 1.463 0 50 JDAA Cc1ccc(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C[C@H](N)C(=O)O)c1 1875351409 VGMJKZNVIPMWOV-IBGZPJMESA-N 481.596 1.925 0 50 JDAA CN1CCC(=O)N[C@@H]2CN(C(=O)c3ccc4[nH]nc(I)c4c3)CC[C@H]21 2325839868 HJCTUQXXOSJRCG-ZIAGYGMSSA-N 453.284 1.202 0 50 JDAA CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@@]1=O 4064871 YAAZDVWYKQUGLX-FJIUPBBISA-N 481.785 1.705 0 50 JDAA biogenic O=C(Cn1c(=O)oc2ccccc21)NC[C@H]1CCC2(CCN(C(=O)c3ccncc3)CC2)O1 11841742 RSPVWSPJBGTZDV-GOSISDBHSA-N 450.495 1.960 0 50 JDAA O=C(Nc1cnn(CC(=O)N2CCNC(=O)[C@H]2Cc2ccccc2)c1)c1ccc2c(c1)OCO2 12452479 NKRVKOUFCQFZEE-LJQANCHMSA-N 461.478 1.434 0 50 JDAA CCCNC(=O)C1CCN(c2nnc(C(=O)Nc3ccccn3)n2Cc2cnn(C)c2)CC1 1313469932 JNCLUGNUUYLAMF-UHFFFAOYSA-N 451.535 1.450 0 50 JDAA CCOc1ncccc1C(=O)N1CCN([C@@H]2CCCN(C(=O)[C@@H]3CCN(C)[C@@H]3C)C2)C(=O)C1 1775998098 ZNTCRYXVPVIRBA-GUDVDZBRSA-N 457.575 1.096 0 50 JDAA O=C(NCC[C@@H](O)COCc1ccccc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 1875327820 MGDLLTKWFQUGJE-QUCCMNQESA-N 457.552 1.684 0 50 JDAA O=C(NCc1nn2c(c1C(=O)O)CCC2)c1ccc(Cn2cc([C@H](O)Cc3ccccc3)nn2)o1 1875353869 JDQJRHQYGUYANK-HXUWFJFHSA-N 476.493 1.966 0 50 JDAA O=C1CN(CCc2cn(-c3cccc(C(=O)N4C[C@H](C(=O)O)CCC45CCCC5)c3)nn2)CCN1 1875354044 OZZSEOSHAFEONU-LJQANCHMSA-N 480.569 1.491 0 50 JDAA O=C(NC[C@H]1CN(C(=O)c2cnn3c2CCCC3)Cc2ccccc21)c1nc2ncccn2n1 1875358554 AENGOJXYLYXTOC-KRWDZBQOSA-N 456.510 1.827 0 50 JDAA O=CNc1cccc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325895478 BIKBPHKXCFYJET-IBGZPJMESA-N 477.477 1.410 0 50 JDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCCCC3)CC2)cc1 253387483 WLYQCFIFIQCIKG-IYARVYRRSA-N 451.589 1.909 0 50 JDAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCNCCNC(=O)COc2cc(ccc2OC)C1 1800430461 NEDAUYHVMXJKBW-VWLOTQADSA-N 475.586 1.582 0 50 JDAA Cc1ccccc1OC[C@@H](O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 634869 PUNXNKSVRKIXJL-FQEVSTJZSA-N 490.564 1.498 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)Cc1cc(F)ccc1F)CC2 11963641 SMZFAVZIEHPBSH-UHFFFAOYSA-N 477.533 1.952 0 50 JDAA CCN1CCCC[C@@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2cccnc2)C1 14541534 NHAMPNLVCMYLHW-XZOQPEGZSA-N 458.603 1.939 0 50 JDAA C[C@@]1(C2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20599023 XTYRESQHJARLMS-QHCPKHFHSA-N 464.513 1.389 0 50 JDAA Cc1cc(S(=O)(=O)N(C)CCn2cc(C(=O)N3CCN(C)CC3)nn2)c(C)cc1Cl 20917488 JRJWAMNDEMIXHI-UHFFFAOYSA-N 454.984 1.257 0 50 JDAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 65365647 CCPSCSLRQUBATP-UHFFFAOYSA-N 472.615 1.988 0 50 JDAA Cc1nn(C)cc1CN(C)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CCN(C)C)C1=O 299762414 VYCIGHKGYJPZFW-HSZRJFAPSA-N 459.978 1.989 0 50 JDAA CSc1ncccc1C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952856475 JDMJHBHAUQNERJ-WMZOPIPTSA-N 481.538 1.022 0 50 JDAA Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc3c(c2)C(=O)NCC3)cc1C 1875330666 XNQUZSLNUFWCEA-RXVVDRJESA-N 457.552 1.030 0 50 JDAA COc1ccc(F)cc1CN1CCN(C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325886667 DSFUTFIFIHFVEK-OAQYLSRUSA-N 494.523 1.553 0 50 JDAA CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 12523686 ISTZKNBVXAHGLH-UKRRQHHQSA-N 496.973 1.950 0 50 JDAA CCC[C@@H]1C[C@H](C(=O)N[C@]2([C@H](C)OC(C)=O)O[C@H](SC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)N(C)C1 239038372 DARVXQDVSMWTSV-FYXJEYQUSA-N 560.666 1.385 0 50 JDAA biogenic CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]12 239402616 QVTBAJCUTAIVEU-UBTCAPSASA-N 474.510 1.003 0 50 JDAA COC(=O)c1ccc(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc1 299795968 NCFCXGZIBNYYPV-UHFFFAOYSA-N 493.564 1.718 0 50 JDAA O=C(NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)c1cnn(-c2ccccc2)n1 1875329147 HISZTWHIPNZFLR-QHCPKHFHSA-N 474.565 1.889 0 50 JDAA C[C@@H]1C[C@@H](NS(=O)(=O)c2cc(C(F)(F)F)cnc2N2CC3(CN(C)C(=O)C3(F)F)C2)CCO1 2325823116 FOXFEVLRXYFQLF-YPMHNXCESA-N 498.474 1.860 0 50 JDAA Cc1ccc(O[C@@H](C)C(=O)N(C)C[C@@H]2CCCN2C(=O)[C@@H]2CC(=O)NC(=O)N2)c(Br)c1 2325876767 ATGXQCDYCLRKJR-DZKIICNBSA-N 495.374 1.572 0 50 JDAA NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 1093666 KLHIBXQAJYFYKK-UHFFFAOYSA-N 458.378 1.574 0 50 JDAA O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(Br)cc1 1854376 MVIGKCNFOQLCAI-UHFFFAOYSA-N 459.252 1.587 0 50 JDAA O=C1CCCN1CCCN1C[C@@H](OCC2CC2)CN(C(=O)c2ccc3c(c2)OCO3)CC1=O 14533342 LKZNSOGPOZCQHN-LJQANCHMSA-N 457.527 1.507 0 50 JDAA Cc1noc(C)c1CC(=O)N1CCN(CCOc2cccc(CN(C)C[C@@H]3CCC(=O)N3)c2)CC1 14981694 QLNSDYSJOQFQNH-QFIPXVFZSA-N 483.613 1.768 0 50 JDAA Cc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1 100934131 UOHKILMNUOYIDB-SFHVURJKSA-N 484.412 1.175 0 50 JDAA C[C@@H](O)Cn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 170624502 FCHNZTCWEPLWHY-GOSISDBHSA-N 474.565 1.716 0 50 JDAA C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O 238809089 JBGYSAVRIDZNKA-SQBONPAESA-N 801.024 1.359 0 50 JDAA biogenic Cc1ccc(N2C[C@H](NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1C 8601614 LTHLMQIYNOBKME-LJQANCHMSA-N 457.552 1.860 0 50 JDAA O=C1C[C@@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(I)cc1 95393617 RABBYKZIDKLLFC-OAHLLOKOSA-N 463.279 1.535 0 50 JDAA CN1CCOc2cc(C(=O)N3CCCNC(=O)c4cc(Cl)ccc4OCCNC(=O)C3)ccc21 1857698561 XYWGOBNAYAWSHB-UHFFFAOYSA-N 486.956 1.940 0 50 JDAA NC(=O)NCCCCC(=O)N1C[C@]23CCCC[C@]2(C1)CN(C(=O)c1nc[nH]c2nccc1-2)C3 1875329957 MGQYNYCVVLJBBV-GOTSBHOMSA-N 453.547 1.593 0 50 JDAA C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@H]1CCCN(c2ccccc2F)C1 2325828735 POSPJHAMIXIOOZ-WMZOPIPTSA-N 476.574 1.980 0 50 JDAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)ccc12 4533805 FVRLYIFIDKXFHU-GUXCAODWSA-N 464.522 1.619 0 50 JDAA in-vitro COc1ccc(C(=O)N2CCN(C(=O)C[C@@]3(c4cccc(OC)c4)CC(=O)N(C)C3=O)CC2)cc1 12056939 OWKDMJOPXUNXLK-AREMUKBSSA-N 479.533 1.705 0 50 JDAA CCCNC(=O)c1nn(CC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cn(CC)nc2C)C1 13959980 CNDZBMXXRMDQEZ-MRXNPFEDSA-N 479.607 1.607 0 50 JDAA O=C(c1cn(CCNS(=O)(=O)c2ccccc2OC(F)(F)F)nn1)N1CCSCC1 19721016 YQEXCUHQVHLGLN-UHFFFAOYSA-N 465.479 1.344 0 50 JDAA CCn1cc(CN2CCc3c(C(=O)OC)c(OCCCc4cnn(C)c4)cc(=O)n3CC2)c(C)n1 19851591 YOGGNXYCPORCCM-UHFFFAOYSA-N 482.585 1.963 0 50 JDAA CCCc1nn(C)c2c1N=C(c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)NC2 95630522 KLFBMBCUGJYAHX-UHFFFAOYSA-N 460.604 1.889 0 50 JDAA NC(=O)c1cccc(C(=O)N2CC([C@@H]3CCCN(C(=O)CCCN4C(=O)CCC4=O)C3)C2)c1 1875359372 BIAJCVCGIKIFOG-GOSISDBHSA-N 454.527 1.025 0 50 JDAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 11911912 JZRTXWXWUSIQHT-CRICUBBOSA-N 484.528 1.714 0 50 JDAA C[C@@H](C(=O)NC1(NC(=O)CN2C(=O)c3ccccc3C2=O)CCCC1)N1C(=O)c2ccccc2C1=O 12380556 HYWPMLQJIZNMCT-HNNXBMFYSA-N 488.500 1.470 0 50 JDAA CCOC(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 101391499 QBSWHODZFGWCCU-TXXWUTRGSA-N 477.853 1.782 0 50 JDAA biogenic C[C@@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)c3ccc(N4CCC[C@@H](C(N)=O)C4)cc3)CC2)C1 1322590442 RDEFVROITBLHAO-FCEUIQTBSA-N 469.630 1.841 0 50 JDAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)Cn1cnnn1)C[C@H]32 1875239903 UVXTXTORDUSYQU-DVECYGJZSA-N 460.494 1.533 0 50 JDAA CCOC(=O)[C@@H]1[C@H](NC(=O)c2ccc3c(=O)n(CC)c(O)nc3c2)CCN1C(=O)OC(C)(C)C 2325864177 IGPWMNAFAWKBTG-WBVHZDCISA-N 474.514 1.793 0 50 JDAA CSCC[C@H]1NC(=O)c2cc(NC(=O)CCn3nnc4ccccc4c3=O)ccc2NC1=O 206242355 HEPRUSCCLFLERI-GOSISDBHSA-N 466.523 1.624 0 50 JDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 239165263 NUGCCCLKBVSQEM-CUYVQJCZSA-N 497.241 1.557 0 50 JDAA COc1ccc([C@H](CC(=O)NCCNC(=O)c2ccncc2)c2c(O)nc3ccccn3c2=O)cc1 2049511967 JEHVFROQHYFDHR-FQEVSTJZSA-N 487.516 1.872 0 50 JDAA C[C@@]1(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)NC(=O)N(CCN2CCOCC2)C1=O 14971818 GPIDBTWYAVZGSE-VWLOTQADSA-N 467.570 1.592 0 50 JDAA Cc1nn(C[C@H](C)C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c(C)c1Br 229874594 ZODSRFUGNOWACW-XTHNTLESSA-N 459.366 1.530 0 50 JDAA CN1C(=O)N(C)C(=O)C(Cc2cccs2)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 263586746 XMTILPPLYRGQKH-JKSUJKDBSA-N 454.552 1.608 0 50 JDAA biogenic O=C1N[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C[C@@H](c4ccccc4)N[C@H]32)C(=O)N[C@H]1Cc1ccccc1 675050307 PDYXWTDVSYEDKW-DQKFTCOISA-N 496.567 1.898 0 50 JDAA biogenic Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1I)CCC3 2774790 IXWJMTCISQTRQP-UHFFFAOYSA-N 455.281 1.977 0 50 JDAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC 409413296 JJOAUEGJUWRFAL-RBUKOAKNSA-N 455.511 1.624 0 50 JDAA Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)c2nnc(O)c3ccccc23)CC1 747668227 AHYAVUZTCMBFLM-UHFFFAOYSA-N 477.521 1.892 0 50 JDAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)C2=O)cc1 888089317 VFDSUHHOROWBNN-KOUHRCEDSA-N 468.554 1.755 0 50 JDAA Cc1c(NC(=O)Cc2noc(CCCS(=O)(=O)N3CCCC3)n2)c(=O)n(-c2ccccc2)n1C 1262165413 SHGDFEMAFREGNI-UHFFFAOYSA-N 488.570 1.407 0 50 JDAA CN(C)c1cccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325896183 SMMLXGYBMCDGCK-HXUWFJFHSA-N 462.506 1.516 0 50 JDAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cn(C)nc3C)CC2)C1=O 14751964 GFPHEDSQGFCXBS-UHFFFAOYSA-N 453.543 1.743 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@H]4[C@]34C=C[C@H]2O4)CC1 257372964 XOYYBFLPFJVFEL-KECDRLHWSA-N 483.521 1.381 0 50 JDAA biogenic COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1ccc(C(F)(F)F)nc1)CCCNC2=O 1857707496 VEKDBYVVQVWJLJ-UHFFFAOYSA-N 480.443 1.880 0 50 JDAA O=C(NC1=N[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1)c1ccc(-c2ccccc2C(F)(F)F)o1 1875365523 PNGOBQYGCJPHSN-LBKYZSNHSA-N 458.414 1.606 0 50 JDAA CN1C(=O)C[C@H](C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c2ccccc21 2325886690 FDUWJBJLYSOVRL-ICSRJNTNSA-N 460.490 1.214 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@@]4(Cc5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897911 MLFLGAPZCBUGMX-CJFMBICVSA-N 462.506 1.971 0 50 JDAA CC(=O)N1CCCCNC(=O)[C@@]2(CCCc3ccccc32)NC(=O)CN(CCC(C)C)C(=O)C1 2356135839 VORVPRUMJHMPAO-SANMLTNESA-N 470.614 1.968 0 50 JDAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 2729378 ZNYPWDHTNAAPAH-GOSISDBHSA-N 476.580 1.341 0 50 JDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(Cl)c(OC)cc1OC)c(=O)n2C 12445459 FSVCGFRYBNTFAK-UHFFFAOYSA-N 476.873 1.500 0 50 JDAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 206231147 AQIXMYFTGDVUQL-WSTZPKSXSA-N 464.522 1.703 0 50 JDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC[C@H]1CCCO1 245255826 LKHZOJJQNVPHTN-LSTDLKDCSA-N 469.579 1.710 0 50 JDAA CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 247939431 FYPKLJZUFDBZSY-MNWGUIFGSA-N 474.561 1.890 0 50 JDAA C[C@@H](O)c1ccccc1OCc1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 1875355326 HBHRAJGXOSPYDG-VLIAUNLRSA-N 461.478 1.661 0 50 JDAA COC(=O)CN1C=C(C(=O)OC)C(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC)=C1 1151751 LTSDLUMTSPGQLZ-UHFFFAOYSA-N 470.272 1.849 0 50 JDAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)Cn2cnnn2)CC1=O 14531449 JQMDGVRVDSSKNU-MRXNPFEDSA-N 456.425 1.236 0 50 JDAA COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1cccc2c1OCCO2 1475275233 JEDPLXRFAQNKAZ-AWEZNQCLSA-N 456.517 1.631 0 50 JDAA NC(=O)c1cccnc1N1CCCN(C(=O)[C@H]2CN(C(=O)c3ccco3)c3ccccc3O2)CC1 1875255845 NLAGQDVALIARBD-OAQYLSRUSA-N 475.505 1.920 0 50 JDAA Cc1cnoc1C(=O)N1CCC2(CC1)CN(C(=O)[C@@H]1CCS1(=O)=O)Cc1ccccc1O2 1875359263 ZLTOLBHHWNPDCF-SFHVURJKSA-N 459.524 1.566 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)c1cccc(Cl)c1)CC2 12021283 XVZQMYNDBGHRRE-UHFFFAOYSA-N 471.901 1.830 0 50 JDAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 252693652 FIUVZNZTZNDYCW-JLOCXQCDSA-N 485.578 1.893 0 50 JDAA biogenic Cc1cncc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325898277 YSAREAMFRGWHFI-SFHVURJKSA-N 478.509 1.805 0 50 JDAA COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1OC 4196699 JUZGBCIUPAAOMA-UHFFFAOYSA-N 497.595 1.893 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 242167638 WYEQTOCFACZKOK-USYVTKNRSA-N 457.863 1.375 0 50 JDAA CNCc1ccccc1CNS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325826044 NADGJMSSHNIRSW-UHFFFAOYSA-N 453.362 1.837 0 50 JDAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3c(Br)cnn3C)C2)cnn1C 2732972 AEXSJAMQILMSPT-ZDUSSCGKSA-N 473.397 1.284 0 50 JDAA NC(=O)c1c(NC(=O)CN2CCC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)sc2c1CCC2 729481358 AJSPRRKSROHSGP-AWEZNQCLSA-N 480.587 1.856 0 50 JDAA NS(=O)(=O)c1cc(C(=O)N2C[C@H]3COCC[C@]3(C(=O)N3CCCC3)C2)cc2c1CCCC2 1875391970 QSTLKEHSGZRGSH-MBSDFSHPSA-N 461.584 1.314 0 50 JDAA COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCCO)cc1OC 8691758 SCNOJVYSRJVGKG-UHFFFAOYSA-N 484.530 1.966 0 50 JDAA COc1ccc(CCC(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)N(C)C)C2)cc1OC 12242975 UUWGUEISVPSXCQ-UHFFFAOYSA-N 476.599 1.821 0 50 JDAA CC(C)NC(=O)CN1CCN(Cc2ccccc2OC[C@H](O)CN2CCSCC2)CC1 19741674 GAYKUJKMAMPEJP-OAQYLSRUSA-N 450.649 1.117 0 50 JDAA O=C(O)CN(CCN(CC(=O)O)CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1 19898878 HSRHQEYJXIOZKL-UHFFFAOYSA-N 472.494 1.246 0 50 JDAA COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCOCC2)cc(=O)c1O 217761443 NZLGDPMKVFECNN-INIZCTEOSA-N 463.483 1.898 0 50 JDAA biogenic Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c(C)c1 2325887116 VAJKMBXWKPKOMS-LJQANCHMSA-N 455.536 1.851 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(C(=O)N4CCNC[C@@H]4c4cccc(F)c4)cc3C2=O)C(=O)N1 2325896569 ACUVTIQKTHUFNB-VQTJNVASSA-N 450.470 1.373 0 50 JDAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 648899 QDTJOHJUODYVHF-ZMUHTPIZSA-N 452.536 1.849 0 50 JDAA COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)c1cc(C)ccc1C)CC2 12166386 NPWQGVFMMBTRHJ-FQEVSTJZSA-N 481.549 1.950 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2csnn2)C1 14535186 LPFGQMLDWFEQRE-SFHVURJKSA-N 459.572 1.319 0 50 JDAA C[C@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 247949394 LFUBJYKXFRMAJT-BMGDILEWSA-N 477.539 1.148 0 50 JDAA COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(C)=O)C[C@@H]1NC(=O)CC2 1772713172 GMRRUQAKTZBLOK-REWPJTCUSA-N 467.522 1.431 0 50 JDAA CC(=O)O[C@@H]1CN(C(=O)c2ccc(OCc3noc(C)n3)cc2)C[C@@H]1n1cc(CCOC(=N)O)nn1 1875338461 YPCIHOKTPPCXCY-RBUKOAKNSA-N 499.484 1.229 0 50 JDAA O=C1NCCCN(C(=O)c2cnccn2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 2356137795 ZVPWTSHUGLDPSN-QRRVGDGBSA-N 474.565 1.555 0 50 JDAA O=C(O)c1ccccc1-n1c(=O)c2cc3c(=O)n(-c4ccccc4C(=O)O)c(=O)c3cc2c1=O 2462030 IMECLTBCFXXIPZ-UHFFFAOYSA-N 456.366 1.287 0 50 JDAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 2868841 VISMOVFMPFPFOU-UHFFFAOYSA-N 483.568 1.851 0 50 JDAA COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)nc(OC)n1 6088734 NRHMAGHYJJUZQC-UHFFFAOYSA-N 474.524 1.816 0 50 JDAA O=C(c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1)N1CCN(C(=O)c2ccco2)CC1 12003324 PDDVBBAACNAXIP-UHFFFAOYSA-N 451.888 1.598 0 50 JDAA O=C1CCCN(Cc2nc(C(F)(F)F)no2)CCCNC(=O)c2ncccc2OCCN1 1857710838 RZZBEXMDEXTLEY-UHFFFAOYSA-N 456.425 1.394 0 50 JDAA O=C1C[C@H](Cc2ccc(C(=O)N3CCOC[C@H]3c3ncn(Cc4ccccc4)n3)cc2)C(=O)N1 2325878138 FYDPYYFIYYLWGN-SFTDATJTSA-N 459.506 1.745 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)Nc4ccc(NC(=O)C5CC5)cc4)cc3C2=O)C(=O)N1 2325897642 BTKBGWUHHLBDJI-GOSISDBHSA-N 460.446 1.689 0 50 JDAA COC(=O)CCN1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2CCCc2ccccc2)C1 14542937 DACUPWMPIMGJEJ-UHFFFAOYSA-N 453.543 1.009 0 50 JDAA COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 225417883 LZYNRBPGBHETQN-GJYPPUQNSA-N 450.495 1.708 0 50 JDAA biogenic O=C1Cc2ccc(cc2)OCCn2cc(nn2)CCCC(=O)N2CCC3(CC2)C[C@@H](CO3)N1 1704329017 RFIJDCCGZIVXQN-FQEVSTJZSA-N 453.543 1.502 0 50 JDAA CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 982717 VIDGUGXFGDNEOB-UHFFFAOYSA-N 452.341 1.900 0 50 JDAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(C(=O)c2cn4ccccc4n2)CC3)CCN1 14732727 NUOUXJZSDLVOSF-UHFFFAOYSA-N 483.532 1.350 0 50 JDAA CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O 239415426 ULGZDMOVFRHVEP-VZXSVMAASA-N 733.937 1.786 0 50 JDAA biogenic,in-vitro O=C(Cn1nc(-c2ccccc2F)ccc1=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 888088709 NCTKEWDETBSEEA-MSOLQXFVSA-N 463.513 1.447 0 50 JDAA Cc1nc(-n2cccc2)sc1C(=O)N1CC(CO)(NC(=O)[C@H]2CC(c3ccccn3)=NO2)C1 2325827781 QHRQTLJPFNOBJO-QGZVFWFLSA-N 466.523 1.134 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCN=c4cc(C5CC5)nc[nH]4)c3C2=O)C(=O)N1 2325896670 DAOGZEBQWRFXFN-SFHVURJKSA-N 462.510 1.481 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)Nc4cncc5ccccc45)c3C2=O)C(=O)N1 2325896908 KDDPHUVPVKBPPK-SFHVURJKSA-N 457.446 1.687 0 50 JDAA COc1cc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)cc(OC)c1OC 14885721 UNEULVKBKFOQKU-UHFFFAOYSA-N 466.542 1.730 0 50 JDAA CCOC(=O)c1c(N)/c(=C\c2cccnc2)c2n1C(=O)[C@@H](c1cccnc1)SC=2C(=O)OC 20167945 IXKRUDYYXDLRCE-JVVYVMHDSA-N 464.503 1.275 0 50 JDAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(CCO)CC2)CC(=O)N(Cc2ccncc2)C1=O 23129272 FSRFXXVSOHVTEN-RUZDIDTESA-N 450.539 1.114 0 50 JDAA Cc1nc(S(=O)(=O)NCc2nc(C3(c4ccc(Br)cn4)CCOCC3)no2)cn1C 1875345617 DGOZPNBIXHKYPE-UHFFFAOYSA-N 497.375 1.844 0 50 JDAA CCc1ccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 625713 WRMYMICRDUSVFQ-SFHVURJKSA-N 455.559 1.816 0 50 JDAA CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2492183 XSRUHMMAYYBYET-QMTHXVAHSA-N 478.523 1.892 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(-n4cc(CCCOc5cccnc5F)nn4)cc3C2=O)C(=O)N1 1875355429 KIJLIWPHCJGDSM-GOSISDBHSA-N 464.457 1.574 0 50 JDAA O=C(NC[C@H]1CCCO1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC=N3)cc1 2325841475 WONIBWBNBBGVIV-OAHLLOKOSA-N 479.540 1.740 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)c4ccc5nc[nH]c5c4)c3C2=O)C(=O)N1 2325897396 VUGDIUDSUKOFBU-LJQANCHMSA-N 488.504 1.586 0 50 JDAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCN(C)CC4)n3CC2)cc1OC 12036576 WWRWXJIJHOKRLX-KRWDZBQOSA-N 456.591 1.873 0 50 JDAA O=C1CCC(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)=NN1 14538801 YNLLCXGYKBAXDJ-NRFANRHFSA-N 466.513 1.890 0 50 JDAA O=C1CC[C@@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)N1 14743308 NGLQADOYHRJUPA-VXKWHMMOSA-N 453.514 1.903 0 50 JDAA CCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)cnn1-c1ccccc1 14748714 KICJYEXGEGXQLG-ANJVHQHFSA-N 487.560 1.971 0 50 JDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccncc1 245257043 VYZIXNCARQJSIM-SAABIXHNSA-N 462.547 1.738 0 50 JDAA 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O=C1O[C@]2(c3ccc(O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc32)c2ccccc21 100052675 NIPYQLPZPLBOLF-ZLSHEYHLSA-N 494.452 1.139 0 50 JDAA C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2)C(=O)NC[C@@H]1COc2ccccc2O1 726002521 KWAYEEHRCMKAIK-ZIPUMODLSA-N 494.544 1.639 0 50 JDAA COc1ccc(OCC(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)CN(C)C)n3CC2)cc1 12055787 RMQFUZRGZXXVOY-HXUWFJFHSA-N 472.590 1.515 0 50 JDAA COc1ccccc1CNc1nc(CN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)nc2c(C)cccc12 12131664 NLKCZGQMEALICP-UXHICEINSA-N 486.594 1.511 0 50 JDAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C 12410747 KXMRDULZHGQLAU-UHFFFAOYSA-N 466.450 1.517 0 50 JDAA Cc1cccc2oc(CCN=c3ccc(S(=O)(=O)N4CCN(C(=O)[C@@H]5CCCO5)CC4)c[nH]3)nc12 1875350622 UZHZQDLCLCQPAD-FQEVSTJZSA-N 499.593 1.620 0 50 JDAA COC(=O)[C@]1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CC=CCC1 1875356084 SREHUGFMCFXVIX-YADARESESA-N 463.494 1.470 0 50 JDAA O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1 4036864 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O=C1COc2cc(C(=O)O)cc(c2)C(=O)N[C@H]2CN(C3CCOCC3)C[C@@H]2Oc2ccc(cc2)CN1 1772701877 PIWRQJJBTJFZBU-GOTSBHOMSA-N 495.532 1.434 0 50 JDAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1 2851345 JRJRPYSYNCVWMR-UHFFFAOYSA-N 450.469 1.673 0 50 JDAA COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1 8605838 NTKVYVBGMXHTJG-UHFFFAOYSA-N 475.523 1.855 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)c1ccc(C)c(C)c1)CC2 12003162 CMIBVCRFWZLKJY-UHFFFAOYSA-N 481.549 1.951 0 50 JDAA COCC(=O)Nc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2nc(-c3ccccc3)n(C)c12 12126715 VWQGLBYLSKMQRU-INIZCTEOSA-N 456.524 1.742 0 50 JDAA O=C1CCOCCN1Cc1cn(-c2cccc(C(=O)N3CCS(=O)(=O)c4ccccc4C3)c2)nn1 2325871624 SKDVENFIXRMRIL-UHFFFAOYSA-N 495.561 1.446 0 50 JDAA CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 13960841 WKKGTZGGFPAHLY-HXUWFJFHSA-N 460.531 1.210 0 50 JDAA O=C1CCCN1CCCN1C[C@H](OCc2ccccc2)CN(C(=O)c2cnsn2)CC1=O 14532093 LHNVGSYBMJVCPE-SFHVURJKSA-N 457.556 1.420 0 50 JDAA COc1ccc(S(=O)(=O)N2CCC[C@H](n3cc(C(=O)NCC(C)C)nn3)C2)cc1OC 14990177 DGVQKAOCPKCHOF-HNNXBMFYSA-N 451.549 1.707 0 50 JDAA CC1CCN(S(=O)(=O)Cc2ccccc2CNC(=O)N2CCC[C@@H](CNC(N)=O)C2)CC1 1875342166 AWCDQSWRXITCFQ-SFHVURJKSA-N 465.620 1.838 0 50 JDAA O=C(CN1C(=O)CCC1=O)N[C@@H]1CCCCC12CCN(C(=O)c1cncc3nc[nH]c13)CC2 1875359402 CDAXXRKSRMUPIP-QGZVFWFLSA-N 452.515 1.388 0 50 JDAA NC(=O)CCNC(=O)Nc1cccc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1 2325878146 GKOAOQXJRRVBOE-UHFFFAOYSA-N 498.565 1.483 0 50 JDAA CS(=O)(=O)c1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1 2325887010 QEQXGEBWIPINDJ-SFHVURJKSA-N 470.507 1.173 0 50 JDAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2 14541940 AQUASLUVUDRSJI-UHFFFAOYSA-N 467.906 1.487 0 50 JDAA CCN1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(CC)C(=O)[C@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O 169296594 KDGIJHBFUTXCFV-PZENNZQWSA-N 458.518 1.762 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3ccncc3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704316896 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O=C(N[C@H]1CC[C@H]2C[C@H]1CN2C(=O)c1cccc(-n2cncn2)c1)c1cc2c(=O)[nH]ccn2n1 1875360458 IABVFMVQNIUTMN-BQFCYCMXSA-N 458.482 1.026 0 50 JDAA Cc1c(NC(=O)CSCC(=O)N[C@@H]2Cc3cnccc3NC2=O)c(=O)n(-c2ccccc2)n1C 2325850552 BCWLMFHWXFBDMR-GOSISDBHSA-N 480.550 1.231 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)N4CCNC[C@H]4c4cccc(F)c4)cc3C2=O)C(=O)N1 2325896568 ACUVTIQKTHUFNB-UXHICEINSA-N 450.470 1.373 0 50 JDAA CCc1cc(C(=O)N2CC(=O)N(CCC(=O)OC)C[C@H](OCc3cccc(OC)c3)C2)n(C)n1 14748216 RNKCROWLYSJUBE-FQEVSTJZSA-N 472.542 1.424 0 50 JDAA CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 19796168 BNRNXUUZRGQAQC-UHFFFAOYSA-N 474.587 1.611 0 50 JDAA biogenic,fda C[C@@H](O)c1ccc(OCc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875355695 NPSYYICJJIYPNG-SPLOXXLWSA-N 461.478 1.661 0 50 JDAA CC1(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)cc21 2325895626 FMRDIOUMJQPNFG-LJQANCHMSA-N 496.545 1.868 0 50 JDAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CN2C1=O 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CC(C)c1nc([C@H]2CCCN2C(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)no1 2325895948 NBYBOVIPZPRAAV-IAGOWNOFSA-N 451.483 1.931 0 50 JDAA O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 2708981 YSAJVHLTUIRMTL-UHFFFAOYSA-N 460.480 1.956 0 50 JDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 13959973 HKOPAMYPICWLCY-KYSILRCISA-N 468.535 1.549 0 50 JDAA CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1=O 14536558 PMNDCTDCKLBAQQ-IBGZPJMESA-N 463.538 1.854 0 50 JDAA CC1(C)CN(c2nnc(CCc3ccccc3)n2CCOCCS(C)(=O)=O)C[C@]2(CCOC2)O1 1742005842 FGYOUVWCALNOLW-DEOSSOPVSA-N 492.642 1.899 0 50 JDAA O=C(c1ccc2nnc(O)n2c1)N1C[C@@H]2CCCN(C(=O)c3cc(=O)c4ccccc4o3)[C@@H]2C1 1875360257 CVUVQMIESYFPDU-WMLDXEAASA-N 459.462 1.918 0 50 JDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(C)(C)[C@H](C(=O)O)C3)c(Br)cc21 2325825422 PMJNEJFWWVZZQD-JTQLQIEISA-N 460.350 1.761 0 50 JDAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC[C@@]4(c5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897748 HABJPKJRVHZWSJ-CPJSRVTESA-N 462.506 1.927 0 50 JDAA COc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 2853178 UZYMAWCMCCVCOW-UHFFFAOYSA-N 470.598 1.046 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1ccc3c(c1)CCO3)CC2 20256012 ZFYZQNOJLRXWHM-UHFFFAOYSA-N 481.549 1.629 0 50 JDAA CC1(C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@@H]12 253597613 QWWPCQGHWWNGET-LUUDPCDLSA-N 484.630 1.104 0 50 JDAA O=C(CN1CCOC1=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O 952857743 WSEDKWVAHXHSNV-UHFFFAOYSA-N 496.568 1.023 0 50 JDAA CC(C)(C)OC(=O)NCCC(=O)OCC(C)(COC(=O)CCNC(=O)OC(C)(C)C)C(=O)O 1501018277 XDUULPHRZUVUHP-UHFFFAOYSA-N 476.523 1.993 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)[C@@H]1CCn3nccc3C1)CCCC(=O)NCCO2 1857706586 MLXKHPRFSHNONE-GOSISDBHSA-N 453.543 1.301 0 50 JDAA C[C@H](NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(F)(F)F 2325898170 VUJOZWSDKWTQAT-FZMZJTMJSA-N 483.447 1.530 0 50 JDAA C[C@H]1CN(S(=O)(=O)c2cc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)ccc2Cl)C[C@H](C)O1 13153974 KYFIKTBEIFAWKT-KBXIAJHMSA-N 467.009 1.936 0 50 JDAA COCCN1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 19228532 UCVHRGIZFDGFHP-MHZLTWQESA-N 494.592 1.728 0 50 JDAA COc1ccccc1[C@@]1(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC(=O)N(C)C1=O 19740352 HSIDGBYIVCFXOG-SANMLTNESA-N 479.533 1.785 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(Cc1cccc3c1OCO3)CC2 19811539 LSAYPBZRZWVWQD-UHFFFAOYSA-N 479.537 1.661 0 50 JDAA COc1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)c(Cl)c1OC 20452816 ASRSEFAMCKLRMH-QGZVFWFLSA-N 463.966 1.845 0 50 JDAA CNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100578344 SCUPOHNEZRZVHR-KRWDZBQOSA-N 464.544 1.154 0 50 JDAA NC(=O)[C@@H]1C(=O)N(CCCCCC(=O)N=c2cc[nH]cc2)[C@@]23CCOC[C@@H]2[C@H]1c1ccccc1O3 828079838 XDQDLDIJLWDVMX-VJUOEERUSA-N 478.549 1.855 0 50 JDAA biogenic O=C(c1sccc1S(=O)(=O)NCc1cccs1)N1CCN(c2cncc3ncnn23)CC1 1875346016 PYASBUWDUMCGAT-UHFFFAOYSA-N 489.608 1.688 0 50 JDAA COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3)CC2)c1 54313857 LWQYUSGDMUVDOA-JOCHJYFZSA-N 465.554 1.173 0 50 JDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccncc1 245255259 GPJBVDFEQRXKTC-BJLQDIEVSA-N 458.584 1.987 0 50 JDAA CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)C[C@H](O)C[C@@H]5OC(C)(C)OC[C@@]54[C@H]3[C@H](O)C[C@]12C 257350649 YYQHRUMBJYAHKE-BPXLHDAUSA-N 468.587 1.511 0 50 JDAA O=C1CCCN(C(=O)c2cn3ccsc3n2)CCCNC(=O)c2ncccc2OCCN1 1857702965 KIYCSCFRRDZTEO-UHFFFAOYSA-N 456.528 1.342 0 50 JDAA O=C(NC[C@H]1CC2(CCNCC2)C(=O)O1)c1n[nH]c2ccc(I)cc12 2325854081 NPCYEMPTIUKBPY-LLVKDONJSA-N 454.268 1.583 0 50 JDAA Cc1ccc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897899 MCCCCTRDLJAZHM-SFHVURJKSA-N 478.509 1.805 0 50 JDAA CC(C)(CO)NCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CNC(C)(C)CO)c1Cl 8830315 JCPCRBQLGQCNTM-UHFFFAOYSA-N 468.904 1.957 0 50 JDAA COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 3995756 PQKHESYTSKMWFP-WZJCLRDWSA-N 454.523 1.170 0 50 JDAA in-vivo COc1ccc([C@@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588117 PHDOQXPKMUHNBC-UKRRQHHQSA-N 479.507 1.629 0 50 JDAA O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1 752169 PQXZUNJFFAAVCC-UHFFFAOYSA-N 452.554 1.395 0 50 JDAA biogenic O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccncc2)C1 14538238 HUUBIVALSRCXIQ-VQTJNVASSA-N 455.534 1.879 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)[C@@H]1CC13CCCCC3)CC2 14966062 YZXQYSSGXCLECH-SFHVURJKSA-N 485.581 1.991 0 50 JDAA Cc1nn[nH]c1C(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2100533685 DZZXJRVVEBYLME-SXMMONRFSA-N 477.569 1.192 0 50 JDAA C[C@H]1CN(CC(=O)Nc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c2ccc(F)cc2O1 2325899926 FDAHOXBJQFTRJC-KPZWWZAWSA-N 480.452 1.453 0 50 JDAA CCCS(=O)(=O)N1CCC(Nc2ncccc2S(=O)(=O)NC[C@H](O)CCC2CC2)CC1 1875336378 YLKQYKYDHXOSME-GOSISDBHSA-N 474.649 1.527 0 50 JDAA O=C(O)CCc1cccc(NC(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325897481 XXRIUJIXARSADM-KRWDZBQOSA-N 478.461 1.156 0 50 JDAA COc1ccccc1C(=O)N1CCN(C(=O)Cn2cc(NC(=O)COc3ccccc3)cn2)CC1 12244229 SQICPYMQOKFZOV-UHFFFAOYSA-N 477.521 1.894 0 50 JDAA COc1ccccc1-n1cc(CN2CC(=O)N(CCCN3CCCC3=O)C[C@H](OC)C2)cn1 14744662 RBDHRNPEMDKZIX-HXUWFJFHSA-N 455.559 1.553 0 50 JDAA O=C(NCCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)Nc1ccccc1 19830661 HZPQJYOYMNGRAG-UHFFFAOYSA-N 466.563 1.901 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)CCc1nc3ccccc3[nH]1)CCCNC2=O 1857705703 RODFFHBIJNLPCK-UHFFFAOYSA-N 479.537 1.661 0 50 JDAA CSCC[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)cn1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 2325822329 QOQVEXCAQLXOHV-MGPQQGTHSA-N 459.977 1.837 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(S(=O)(=O)Cc4ccc(OC(F)F)cc4)cc3C2=O)C(=O)N1 2325900726 HKIXLRBWHIFYSK-INIZCTEOSA-N 478.429 1.663 0 50 JDAA COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccccc2)n1C 2876102 GMRSQPCAKVUPJP-QGZVFWFLSA-N 469.523 1.796 0 50 JDAA COc1ccc(CN2C[C@H](OC)CN(C(=O)CN3CCOc4ccccc4C3)CC2=O)cc1 14536544 QGXBHUISDFWENC-QFIPXVFZSA-N 453.539 1.776 0 50 JDAA Cn1nccc1C(=O)N1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2CCCc2ccccc2)C1 14744008 XAEFDVXPEDJVET-UHFFFAOYSA-N 475.553 1.020 0 50 JDAA CN(CCCN1CCOCC1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 19795266 RWXKMIHDRLQXKA-SANMLTNESA-N 482.556 1.988 0 50 JDAA CC(=O)N1C[C@H](C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)Oc2ccccc21 733654441 UHVUEVZCFYIEPQ-FCHUYYIVSA-N 451.479 1.454 0 50 JDAA COc1ccc(C(=O)[C@H](NC2CCN(S(C)(=O)=O)CC2)c2oc(C)cc(=O)c2O)cc1 1776111458 YPDKYGJTWRCQPS-SFHVURJKSA-N 450.513 1.600 0 50 JDAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(N3CCN(c4ncccn4)CC3)CC2)cc1 14981325 JXOIXOHGNHUTBR-UHFFFAOYSA-N 479.629 1.330 0 50 JDAA Cc1cc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccco3)CC2)ccc1Br 19831456 YFGPYSHDMFLYRG-UHFFFAOYSA-N 463.332 1.863 0 50 JDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NCc1ccccc1)c(=O)n2-c1ccccc1 20345037 CGVRJMSJRIXEIX-UHFFFAOYSA-N 458.474 1.959 0 50 JDAA C[C@]1(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20454429 PPJIRECFTWIEOP-HSZRJFAPSA-N 480.968 1.903 0 50 JDAA CCc1cccc(OC[C@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 170624442 UCLLHQZCSUDNOB-QGZVFWFLSA-N 450.499 1.433 0 50 JDAA CS(=O)(=O)N1CCC[C@@H](C(=O)OCC(=O)/N=c2/sccn2Cc2ccccc2Cl)C1 229768501 KXWHWOIREVLCHA-RLBWVDARSA-N 471.988 1.893 0 50 JDAA COc1ccc(OCCN2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 888089559 NMZWIDUCAOJROF-OAQYLSRUSA-N 452.511 1.359 0 50 JDAA Cc1ccc([C@H](NS(=O)(=O)CCCS(C)(=O)=O)c2cccc(S(C)(=O)=O)c2)cc1 1187565375 NYOIHVQUINMJMX-IBGZPJMESA-N 459.611 1.842 0 50 JDAA COCCC(=O)N1CCCNC(=O)[C@@H](C)NC(=O)c2ccc(C)cc2OCCCn2cc(nn2)C1 1704321411 NJCCVPFGEDNAES-GOSISDBHSA-N 486.573 1.059 0 50 JDAA CC(C)(Oc1cccc(-c2nc(=O)o[nH]2)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 2325850442 ZAKKDTHXIDUERU-UHFFFAOYSA-N 488.522 1.847 0 50 JDAA C[C@H](C(=O)N[C@@H]1COC[C@@H]1NC(=O)[C@H]1NC(=O)C[C@H]1C(F)(F)F)c1ccc(Br)s1 2325878514 RZADUUOQSFQEEY-MNBYSHRKSA-N 498.321 1.681 0 50 JDAA COc1cccc(CC(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)c1 14530939 YDQHKBZGKCWYEI-QFIPXVFZSA-N 457.571 1.716 0 50 JDAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)CCn1cccn1)CC2 14972785 KOTZJHIYCMYZDK-UHFFFAOYSA-N 470.551 1.989 0 50 JDAA O=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1 1875352136 UXLYRXWGHZQVRH-SFHVURJKSA-N 486.550 1.310 0 50 JDAA COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C3)CC2 2325886627 CWDYGWAOOZLETP-IBGZPJMESA-N 463.490 1.663 0 50 JDAA COc1ccccc1CNc1nc(CN(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)nc2c(C)cccc12 12131671 NLKCZGQMEALICP-PMACEKPBSA-N 486.594 1.511 0 50 JDAA CN1CCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1 19536991 XWEXUIHEZHRDAR-UHFFFAOYSA-N 478.640 1.226 0 50 JDAA COc1ccc([C@@H](CC(=O)NC[C@H](O)CN2CCN(C)CC2)c2cc3c(cc2O)OCO3)cc1 824654081 HFFNBAHPNFFQBL-AZUAARDMSA-N 471.554 1.376 0 50 JDAA biogenic C[C@H](C(=O)O)n1cc(CCOc2ccc(C(=O)NCCN3CCc4ccccc4C3=O)cc2)nn1 1875355496 LMCBLJGWQRMQTA-QGZVFWFLSA-N 477.521 1.974 0 50 JDAA CC(C)CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 8599456 ALMIEDHHUCESJL-FQEVSTJZSA-N 486.594 1.289 0 50 JDAA O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 12037274 DZXPHMCYSGUREV-UHFFFAOYSA-N 453.518 1.706 0 50 JDAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)CN(C)C)CC(=O)N1CC2 1704316312 MEMYVDGTMXHDHK-MHZLTWQESA-N 497.592 1.977 0 50 JDAA CC(=O)OC[C@H]1O[C@H](Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524753 SALMOSOXXNZOJP-RMMWZPCPSA-N 458.847 1.802 0 50 JDAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1 2884478 FQJSUPIXDJEYGV-UHFFFAOYSA-N 462.480 1.867 0 50 JDAA C[C@@H](C[C@H](C)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@@H](C)C(=O)O)CCOCC1)C(=O)O 4388896 IQKQJJQMOVTBEV-XLAORIBOSA-N 458.552 1.184 0 50 JDAA CCn1c(SCC(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)nc2c1c(=O)n(C)c(=O)n2C 8779837 APLKBJAQBJRJIP-FUHWJXTLSA-N 482.610 1.689 0 50 JDAA CCS(=O)(=O)Nc1cccc(N2CCC(NCc3ccc(S(N)(=O)=O)cc3)CC2)c1 12150268 GWMNASMWKJALRM-UHFFFAOYSA-N 452.602 1.854 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(C3CCCCC3)C(=O)C2)(c2ccccc2OC)C1=O 12244362 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O=C1CN(C2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)CC2)C(=O)N1 1875321923 AXAUCPXHQRHXON-LBPRGKRZSA-N 460.965 1.097 0 50 JDAA COc1cccc(OCc2cn([C@@H](CCC(N)=O)C(=O)N3C[C@@H]4CCCC[C@@H]4[C@H]3C(=O)O)nn2)c1 1875353913 KOGGRADSGWRSFW-CUBKBFNLSA-N 485.541 1.774 0 50 JDAA NC(=O)c1cc(C(=O)NC[C@@H]2CC3(CCC3)CN2C(=O)[C@@H]2CC(=O)c3ccccc3O2)on1 1875361474 STLJSSVBHSZYDW-DJJJIMSYSA-N 452.467 1.309 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)CCC4Cc5ccccc5C4)ccc3C2=O)C(=O)N1 2325897260 SFAAMSSXVAUHSA-OAQYLSRUSA-N 467.547 1.994 0 50 JDAA O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 5159212 UDRPYXIYNYCGKE-GSEOLPGOSA-N 454.410 1.855 0 50 JDAA CN1CCC[C@@H](C(=O)NCCc2nnc3n2CCN(Cc2cc4c(cc2Cl)OCO4)CC3)C1 14888811 IJLOPFDAYZARIG-MRXNPFEDSA-N 474.993 1.719 0 50 JDAA CN(Cc1cccc(OCCN2CCN(C(=O)c3cccnc3)CC2)c1)C[C@@H]1CCC(=O)N1 14968380 JAKJNBCDUKYLQW-QFIPXVFZSA-N 451.571 1.629 0 50 JDAA COc1cccc([C@]2(CC(=O)N3CCN(C(=O)c4ccco4)CC3)CC(=O)N(CCN(C)C)C2=O)c1 14992290 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COc1cccc([C@]2(CC(=O)N(C)CCCN3CCCCC3)CC(=O)N(CCN(C)C)C2=O)c1 14882756 YKHSSVZIJOBVMB-SANMLTNESA-N 472.630 1.978 0 50 JDAA Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 14975214 WIWQNAANDZCMNT-IBGZPJMESA-N 485.610 1.187 0 50 JDAA O=C1NCCCN(C(=O)c2ccncc2F)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875241435 ADSKNERFWKGUDP-ZZTRNUCDSA-N 477.540 1.909 0 50 JDAA O=C(O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(I)s2)CC[C@H]1C(=O)O 1875336440 DHAWLTWPJQAIEZ-PHDIDXHHSA-N 479.701 1.802 0 50 JDAA CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(CCc2ccc(S(N)(=O)=O)cc2)C1=S 2222940 AYMMGSGARPOIPZ-KRWDZBQOSA-N 464.544 1.472 0 50 JDAA CC(C)(C)OC(=O)NCCCc1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875356028 RKFWMEMLXLGWLM-GOSISDBHSA-N 468.514 1.486 0 50 JDAA Cc1nc(C)c(CCC(=O)N2CC3(CCN(C(=O)c4c[nH]ccc4=O)CC3)C[C@@H]2C)c(O)n1 1875358994 PVAUQLHMPLHPIV-HNNXBMFYSA-N 453.543 1.963 0 50 JDAA CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1 13153113 ZWMAURVPJVSCOZ-UHFFFAOYSA-N 469.560 1.405 0 50 JDAA CCC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 13153293 PHSPZXDVEAOKPO-OAQYLSRUSA-N 489.594 1.984 0 50 JDAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN([C@H]2CCSC2)CC3)CCN1 14532318 QZSHAZLDRJBPQM-IBGZPJMESA-N 453.612 1.952 0 50 JDAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(C(=O)c2ccncc2)CC3)CCN1 14533354 GQJSSOPWNKAMSM-UHFFFAOYSA-N 472.549 1.681 0 50 JDAA Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)NS(=O)(=O)c3cccc(-c4nnnn4C)c3)C2)c1 917439632 SGECKQPLVZDUFP-QGZVFWFLSA-N 483.554 1.935 0 50 JDAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c3o2)cc1 1775975845 GVSFVHOTPRRNNE-YRPNKDGESA-N 480.521 1.132 0 50 JDAA CC(C)CN1CCCC(=O)N(CC(C)C)CC(=O)N(C)[C@H]2CCc3c(c(nn3C)C(=O)NCC1)C2 1875239982 BZEWXWXDCGAIJD-FQEVSTJZSA-N 488.677 1.702 0 50 JDAA Cn1c(-n2cc(CCOCC(=O)NCCc3nc(C4CC4)no3)nn2)c(C(=O)O)c2ccccc21 1875355144 BFAMFLCJPIHGBD-UHFFFAOYSA-N 479.497 1.636 0 50 JDAA CC(C)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2 2100533544 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1.822 0 50 JDAA COc1ccc([C@@H](CC(=O)NC[C@H](O)CN2CCOCC2)c2cc3c(cc2O)OCO3)cc1 824654068 GANPFIHRMAUNAK-PKOBYXMFSA-N 458.511 1.461 0 50 JDAA biogenic CN(C)c1ccc(CN2C[C@@H]3[C@H](CNS(=O)(=O)C4CCOCC4)[C@H]4CC[C@]3(C2)O4)cn1 1875244175 CCPMEAXJZCCVCT-GPQLQYNLSA-N 450.605 1.225 0 50 JDAA CCn1cnc2c(NCCCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)ncnc21 2325895635 FUVFRWXNJHRGMU-INIZCTEOSA-N 461.482 1.292 0 50 JDAA O=C(O)c1cccc(-n2c(=O)c3cc4c(=O)n(-c5cccc(C(=O)O)c5)c(=O)c4cc3c2=O)c1 2461980 AJJXQGDWZRZSSK-UHFFFAOYSA-N 456.366 1.287 0 50 JDAA Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N)ccc12 4534040 FHYIXLQAMONDNN-UXPWSPDFSA-N 487.601 1.532 0 50 JDAA CCOC(=O)CC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)OCC 5125127 FPVDDVMEQPLKBI-DLBZAZTESA-N 466.487 1.537 0 50 JDAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(OC[C@H](O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 12436570 RKUOQVRNGUJGEX-QRQLOZEOSA-N 482.514 1.727 0 50 JDAA COc1cccc([C@]2(CC(=O)N3CCN(C4CCCC4)CC3)CC(=O)N(CCN(C)C)C2=O)c1 299763512 OBWNRFISPLCUIC-SANMLTNESA-N 470.614 1.730 0 50 JDAA Cc1ccc(O[C@H](C)C(=O)N(C)C[C@H]2CCCN2C(=O)[C@@H]2CC(=O)NC(=O)N2)c(Br)c1 2325876768 ATGXQCDYCLRKJR-FMKPAKJESA-N 495.374 1.572 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1ccccc1OC)CC2 11983114 YONDOUKGTDGXLV-KRWDZBQOSA-N 497.548 1.128 0 50 JDAA CCN(CC)CCNc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 19833519 XJLPOTULEYFXET-HNNXBMFYSA-N 460.535 1.038 0 50 JDAA Cc1ncc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897661 CRLIEEKPVSRMRI-KRWDZBQOSA-N 479.497 1.200 0 50 JDAA NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 2867283 UWXKKXYHJXWIKQ-UHFFFAOYSA-N 473.946 1.982 0 50 JDAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)[C@@H]4C[C@@H](C)NC(=S)N4)CC3)C2=O)cc1 11980297 OPRKTIBWNIYFSN-YIEPVFBUSA-N 487.626 1.412 0 50 JDAA O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)c3cc(F)c(F)cc3F)C[C@H]12 14733531 SNRNQNKUQYGJDX-VQTJNVASSA-N 456.424 1.979 0 50 JDAA O=C(O)C1=NO[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]21 221611650 VHWWMGQZRGACBA-UZXZTMNFSA-N 472.807 1.872 0 50 JDAA CCOC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@@]34C=C[C@H]2O4)CC1 226871428 WLTWHPDJANMQMI-CWMLTSOLSA-N 454.479 1.503 0 50 JDAA COc1ccc(N2C(=O)C[C@H](N3CCCN([C@H]4CC(=O)N(c5ccc(OC)cc5)C4=O)CC3)C2=O)cc1 239309703 HTTCOCLRQAUGKU-GOTSBHOMSA-N 506.559 1.676 0 50 JDAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 252694933 RZCZBMXJNMINTF-WOYTXXSLSA-N 489.635 1.506 0 50 JDAA biogenic Cc1cn2c(=O)cc(CN3CCCNC(=O)c4ncccc4OCCNC(=O)CCC3)nc2s1 1857710746 NDOTVJVDNBCXEU-UHFFFAOYSA-N 484.582 1.370 0 50 JDAA CCOC(=O)c1cnc(C)c(NC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)c1 2325776636 FLLMCDIUDUZQIZ-UHFFFAOYSA-N 455.519 1.547 0 50 JDAA CC(C)(C(=O)O)c1ccc(NC(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325897283 TUGYESXREARDDB-KRWDZBQOSA-N 492.488 1.501 0 50 JDAA O=C1NCCCN(C(=O)c2cocn2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 2356139236 FMYGOSIXGCVVFX-SXMMONRFSA-N 463.538 1.753 0 50 JDAA O=C1c2ccccc2C(=O)N1OCCOCCOCCOCCON1C(=O)c2ccccc2C1=O 4577885 KTQNKGXXCHZLSR-UHFFFAOYSA-N 484.461 1.492 0 50 JDAA O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 8828896 ARJGFQSTDIZEOX-UHFFFAOYSA-N 463.926 1.399 0 50 JDAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2 14977249 GQONFVNITURPKJ-UHFFFAOYSA-N 491.500 1.965 0 50 JDAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]1CCC2=O 253595598 GLONBVCUAVPJFV-RZGFXSOTSA-N 464.555 1.796 0 50 JDAA O=C(CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O)N1CCc2[nH]c3ccccc3c2C1 853650813 WTGQJMJYBLOJEN-DEOSSOPVSA-N 496.520 1.816 0 50 JDAA Cc1ccc(-c2nc(N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c3oc(-c4ccc(C)cc4)nc3n2)cc1 1775976416 MCJAUEMKAKRQBW-WOZUAGRISA-N 494.548 1.441 0 50 JDAA CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857801066 MZXXWNWABKHVLS-TWGBQZSLSA-N 482.438 1.057 0 50 JDAA COc1ccc(-c2cn(CCOCCNC(=O)C3CC4(C3)[C@@H](C(=O)O)C4(F)F)nn2)cc1 1875353690 CHTDLAQXTQJGIC-GBXVCHKXSA-N 450.442 1.833 0 50 JDAA NS(=O)(=O)c1cc(S(=O)(=O)N[C@@H]2[C@H]3COC[C@H]32)ccc1N1CCC[C@@H](Cc2cccnc2)C1 2325823167 IESJFURHOFTKOH-FAGZOMQFSA-N 492.623 1.111 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(-n4cc(C(=O)N5CCC6(CCCC6)CC5)nn4)cc3C2=O)C(=O)N1 2325894949 ZYACEGHEWVTHAV-FQEVSTJZSA-N 476.537 1.825 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4oc5ccccc5c4CO)cc3C2=O)C(=O)N1 2325895481 BJGOVCNSGWMQSR-LJQANCHMSA-N 489.484 1.689 0 50 JDAA O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)c4ccc5nc(O)oc5c4)ccc3C2=O)C(=O)N1 2325897131 PGXZMMAWOMJXJD-HNNXBMFYSA-N 456.436 1.095 0 50 JDAA CC(=O)Nc1ccc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1 14741171 QMEIWOKGEMKCTN-UHFFFAOYSA-N 477.565 1.972 0 50 JDAA O=C(Cc1ccsc1)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1 19740999 JZRNOQFKMYKCPK-UHFFFAOYSA-N 451.552 1.988 0 50 JDAA CCOP(=O)(CCOCCOCCOCCOCCOCCP(=O)(O)O)OCC 96308243 FFKSDBXIGNISEU-UHFFFAOYSA-N 466.401 1.513 0 50 JDAA in-vitro Oc1cccc([Sn](c2cccc(O)c2)(c2cccc(O)c2)c2cccc(O)c2)c1 169816845 UGPJNNMGSDCNLV-UHFFFAOYSA-N 491.131 1.886 0 50 JDAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 4417354 ZCHXWGULIMLQPJ-UHFFFAOYSA-N 491.551 1.789 0 50 JDAA CCCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1 6529973 FFWKSFJJMWNQMS-UHFFFAOYSA-N 468.583 1.421 0 50 JDAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)c2cccnc2SC)CC1=O 14532038 OFHHDSXAGXHFLY-QGZVFWFLSA-N 458.540 1.631 0 50 JDAA CCCCN1C(=O)C[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)[C@H]1c1ccc(OC)cc1 241383238 MTQCZIIFYJBLCH-IEIRFRATSA-N 477.627 1.716 0 50 JDAA CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 251974236 CXBGOBGJHGGWIE-LLGHXGDHSA-N 456.539 1.641 0 50 JDAA biogenic CS(=O)(=O)[C@H](CNC(=O)c1ccc(I)cc1-n1cnnn1)c1ccccc1 1875340589 JILCXNRSLYTPJA-MRXNPFEDSA-N 497.318 1.783 0 50 JDAA O=C1CC[C@@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)N1 14743307 NGLQADOYHRJUPA-YADHBBJMSA-N 453.514 1.903 0 50 JDAA COCCN1CCC(CN(C)C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CCN(C)C)C2=O)CC1 299760679 QLNFDGMONWCSQC-AREMUKBSSA-N 490.620 1.591 0 50 JDAA NS(=O)(=O)c1ccc(CNC(=S)N(Cc2ccc(S(N)(=O)=O)cc2)CC(F)(F)F)cc1 726447838 ZYWQCQZMPATBFS-UHFFFAOYSA-N 496.558 1.420 0 50 JDAA C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 1875327134 RRNBZPAKFSRRGS-ZUEVXXBESA-N 465.553 1.796 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629922 KJWBSRIBHBTYRL-SFHVURJKSA-N 479.537 1.537 0 50 JDAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cccs1 2280736 FHDMCYCGTBFTEQ-HMNTXPNISA-N 451.529 1.816 0 50 JDAA O=C(CNC(=O)[C@@H]1CCC[C@H]1Cc1ccccc1)NCc1cn(Cc2nc(C(=O)O)co2)nn1 1875355403 JNJVSSYUIUWNNA-FUHWJXTLSA-N 466.498 1.404 0 50 JDAA C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@@H]1CCCN(c2ccccc2F)C1 2325828734 POSPJHAMIXIOOZ-SJLPKXTDSA-N 476.574 1.980 0 50 JDAA NC(=O)c1n[nH]cc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325850613 CQSSEQFVAAWIQV-CYBMUJFWSA-N 456.322 1.453 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)c4occ5c4CCC5)c3C2=O)C(=O)N1 2325897311 UFKDEKNROAUECU-GOSISDBHSA-N 478.505 1.792 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1ccccc1F)CC2 15008585 LORFJMVIJFWFAK-MRXNPFEDSA-N 485.512 1.259 0 50 JDAA CCn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3c(F)c(F)cc(F)c3F)CC2)c(C)n1 36007477 VYSXHPQYEMEVPL-UHFFFAOYSA-N 463.457 1.713 0 50 JDAA CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)OCc2nc(Nc3ccc(F)cc3)[nH]c(=N)n2)c1 1875254297 KKPDPYYYBVONBX-UHFFFAOYSA-N 489.489 1.854 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)N4CCC(c5ccco5)CC4)c3C2=O)C(=O)N1 2325896633 BWYKOTJZFYERCV-KRWDZBQOSA-N 464.478 1.499 0 50 JDAA C[C@@H]1CN(CC(=O)Nc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c2ccc(F)cc2O1 2325900003 HKVSAFKOWVKGDN-PXAZEXFGSA-N 480.452 1.453 0 50 JDAA CCn1cc(Br)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)n1 2806268 BIJRNZTYYDQXCH-GFCCVEGCSA-N 459.370 1.116 0 50 JDAA COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 9190540 UEANASDZQKQAEL-INIZCTEOSA-N 459.524 1.708 0 50 JDAA Cc1cc(C)c(S(=O)(=O)N2C[C@H]3COCC[C@]3(C(=O)N3CCCC3)C2)c(C)c1NS(C)(=O)=O 1875391940 GFCNNJISJAFMKJ-AVRDEDQJSA-N 499.655 1.633 0 50 JDAA CC(=O)N(C)C(=S)N(C)C(=O)C[C@H](c1cccc(Cl)c1)C1C(=O)N(C)C(=S)N(C)C1=O 2825549 GPNZQJDAYNOQGY-CQSZACIVSA-N 483.015 1.867 0 50 JDAA Cn1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1C(N)=O 1875258437 TYFCLOPPIIIDEK-UHFFFAOYSA-N 469.466 1.229 0 50 JDAA COCC(=O)N1CCCOc2cccc(c2)-c2nccn2CCNC(=O)[C@@H](CC(C)C)NC(=O)C1 1940195348 NLVISRWJMCQZKX-OAQYLSRUSA-N 485.585 1.455 0 50 JDAA CC[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 835545 QCOZNACVOHCDTQ-FXAWDEMLSA-N 465.597 1.665 0 50 JDAA COc1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1OC 12244305 AGEBXNPTHWWASA-GOSISDBHSA-N 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O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1)c1ccc(Br)cc1 14747872 CRDZCXIQIUTEEL-SZMVWBNQSA-N 458.312 1.595 0 50 JDAA Cc1ccc(S(=O)(=O)CNC(=O)CCCC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 25540363 VSMVRBVTORLXSG-UHFFFAOYSA-N 466.581 1.869 0 50 JDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1 245255925 MNDQFBCCTBLITN-FHWLQOOXSA-N 458.584 1.987 0 50 JDAA COc1ccc([C@H](CC(=O)NCCS(=O)(=O)N(C)C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585512 JMYUAZFXLUOIJZ-HNNXBMFYSA-N 498.554 1.209 0 50 JDAA biogenic Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCN3CCNC3=O)CN(Cc3ccncc3)C2)cn1 14732714 YWGDYLAKGBCCQX-LEWJYISDSA-N 452.559 1.444 0 50 JDAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)NS(=O)(=O)c3cccc(-c4nnnn4C)c3)C2)c1 917441095 RNMCVRUZJZFHCP-SFHVURJKSA-N 482.566 1.851 0 50 JDAA COc1cccc2c1O[C@H](C(=O)OCC(=O)N1CCN(CC(=O)Nc3c(C)cccc3C)CC1)C2 2325850968 MBQBIEMQZCASMZ-NRFANRHFSA-N 481.549 1.942 0 50 JDAA CCN1C[C@H](C(=O)N2CCC([C@H]3C[C@H](NC(=O)c4cccc(C(N)=O)c4)CCO3)CC2)CCC1=O 2325864500 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COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1c(C)noc1C)CC2 14994040 HXOQVBQRWKQZTJ-UHFFFAOYSA-N 466.494 1.841 0 50 JDAA CCOc1ccc(CN2CCc3c(C(=O)OC)c(OC[C@@H]4CC(=O)N(C)C4)cc(=O)n3CC2)cc1 20166289 AXLLWGVUAJBFDL-LJQANCHMSA-N 483.565 1.949 0 50 JDAA COc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 44069103 RPHXBVOPPUTUES-MJCUULBUSA-N 454.428 1.157 0 50 JDAA in-vitro O=C1C[C@H](N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 100053949 NKQWCBTWBAXTTI-BGYRXZFFSA-N 468.460 1.546 0 50 JDAA CCN1C(=O)/C(=c2\s/c(=C3\Sc4ccc(OC)cc4N3C)c(=O)n2CC)N(C)C1=S 100500403 SFYUMXICKZMQMV-CBSGOVTASA-N 462.622 1.433 0 50 JDAA COC(=O)C[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(F)(F)F 1875327921 PQUDJQVCPCOKBJ-GFCCVEGCSA-N 478.493 1.614 0 50 JDAA COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c1 916558 BSSNJJMJJHCBNB-UHFFFAOYSA-N 451.520 1.958 0 50 JDAA COc1cc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)N4CCOCC4)C3)CCC(=O)N2)ccc1F 12183687 OLJRCVISQJPJEC-KBMIEXCESA-N 475.561 1.903 0 50 JDAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 248114921 LGVAVASKPITUSK-ZBFHGGJFSA-N 460.560 1.488 0 50 JDAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 253595596 GLONBVCUAVPJFV-QDWQVGRGSA-N 464.555 1.796 0 50 JDAA CC(C)[C@@H](NC(=O)COCCCn1cc(C[C@@H](C(=O)O)C2CC2)nn1)C(=O)N1CCCCC1 1875356781 WYZGXMUHOONFDT-TZIWHRDSSA-N 463.579 1.491 0 50 JDAA COCc1nc(CC(=O)N[C@@H]2CCC[C@@H]3CN(C(=O)[C@@]45CCC(=O)N4CCS5)C[C@@H]32)cs1 2325826473 BXVCYRMXZRUEPZ-ZVSCYDMRSA-N 478.640 1.641 0 50 JDAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)N3CC4(CC4)c4ccccc43)C2=O)C(=O)N1 2325899800 XZBSFUFMFXJNCF-GOSISDBHSA-N 451.504 1.688 0 50 JDAA O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)n1CC(=O)N1CCCCC1)N1CCCCC1 1075704 BUFGECGBUZXVLT-UHFFFAOYSA-N 461.950 1.479 0 50 JDAA CCOC(=O)c1sc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c(C(=O)OCC)c1C 2858175 CJHDCCYXMFPWOJ-UHFFFAOYSA-N 463.603 1.684 0 50 JDAA 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COCCN1C(=O)C[C@](CC(=O)N2CCN(C3CCCC3)C(=O)C2)(c2ccccc2C)C1=O 299793983 IUAPFUMTRMIXCS-RUZDIDTESA-N 455.555 1.642 0 50 JDAA CC[C@H](C)[C@@H](C(=O)N1CCC[C@@H](n2cc(CCNC(N)=O)nn2)C1)N1C(=O)c2ccccc2C1=O 2325849067 BZMILWHUNBOJOG-VPWXQRGCSA-N 481.557 1.363 0 50 JDAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(CC(=O)O)CC1=O 2356140217 YXBNPJVONWNDCB-AREMUKBSSA-N 486.613 1.506 0 50 JDAA CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c(C)n1 2803721 FWZGEWPSNGWJTG-UHFFFAOYSA-N 483.435 1.731 0 50 JDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCCCN2CCOCC2)c(F)c1 11816488 LKXKWJGXSBMDNT-OAQYLSRUSA-N 450.555 1.144 0 50 JDAA O=C1C[C@H](N2CCN([C@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)C(=O)N1c1ccccc1F 22808453 BCNPRORCCLRGLA-PMACEKPBSA-N 468.460 1.546 0 50 JDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc4nc(C)sc4c3)CC2)n1 65362681 YIEGXGIJEZCZTD-UHFFFAOYSA-N 487.655 1.966 0 50 JDAA CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2C3C=CC([C@H]2C1=O)[C@H]1C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]31 239402617 QVTBAJCUTAIVEU-ZVICYIGHSA-N 474.510 1.003 0 50 JDAA COc1ccc2cc(C(=O)NCCS(=O)(=O)N3CCSCC3)sc(=O)c2c1OC 824519517 WBCZLMQJOGPYGP-UHFFFAOYSA-N 458.583 1.387 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)COC[C@@H]1CCCCO1)CCCC(=O)NCCO2 1857705114 SWXWUOJMFQDOJM-IBGZPJMESA-N 461.559 1.428 0 50 JDAA CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1 16671119 XHQSFGCVVONZRH-UHFFFAOYSA-N 494.639 1.351 0 50 JDAA Cc1ccc(CNC(=O)C2CCN(C(=O)C3CCN(c4ccc5nnnn5n4)CC3)CC2)cc1F 1317866993 ONIBOIIYMKSPKU-UHFFFAOYSA-N 480.548 1.738 0 50 JDAA CC(C)N=c1[nH]c(=NCCO)[nH]c(=NC2CCN(C(=O)Nc3ccc(Br)cc3)CC2)[nH]1 1875358586 BEHCIVQFLINZDD-UHFFFAOYSA-N 493.410 1.233 0 50 JDAA O=C(CN1C(=O)CCC1=O)N[C@H]1CCCCC12CCN(C(=O)c1cncc3nc[nH]c13)CC2 1875359401 CDAXXRKSRMUPIP-KRWDZBQOSA-N 452.515 1.388 0 50 JDAA CN1CC(c2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)C1 1875383067 FKJQDEYLAMGCGL-UHFFFAOYSA-N 480.594 1.983 0 50 JDAA COc1ccc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897937 NHSUOUQFCLEDTN-QGZVFWFLSA-N 494.508 1.505 0 50 JDAA O=C1C[C@H](N2CCN([C@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)C(=O)N1CCc1ccccc1 95482810 KQVQTKDJHRUHAP-ZEQRLZLVSA-N 488.588 1.344 0 50 JDAA CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3c(C)nc4nc[nH]n4c3=O)c21 137581930 KOWKZEOARASPRC-UHFFFAOYSA-N 467.305 1.198 0 50 JDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccccn3)CC2)cc1 245254566 AGBGMOLWVBTMGI-FHWLQOOXSA-N 488.610 1.996 0 50 JDAA Cc1sc2nc(CN3CCN(C(=O)C[C@H](O)CNC(=O)OC(C)(C)C)CC3)nc(O)c2c1C 1875308946 JOPAKGOZBVEKII-HNNXBMFYSA-N 479.603 1.934 0 50 JDAA Cc1cc(=O)c(C(=O)NCCN2CCOCC2)c(CC2CCCC2)n1CCCN1CCCC1=O 20149067 KEUJIYFQDCXWQQ-UHFFFAOYSA-N 472.630 1.964 0 50 JDAA Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCc2ccccc2)n(C)c1=O 55557027 ZSEQOHWFEBVCMD-UHFFFAOYSA-N 458.566 1.999 0 50 JDAA COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c(OC)c1 2861476 QKZFBRUVOITILZ-UHFFFAOYSA-N 452.529 1.846 0 50 JDAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NC[C@@H]4COCCO4)CC3)cc2)CC1 12041128 NDQPLKIHADUFFP-JOCHJYFZSA-N 460.575 1.575 0 50 JDAA O=C(CC[C@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 206256909 ZAWGEMFWTODYBJ-WSTZPKSXSA-N 466.513 1.876 0 50 JDAA NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]12 245245181 BHUSXOJVEMCTOU-FCQWJQKHSA-N 456.861 1.670 0 50 JDAA CCOC(=O)c1csc(CC2CCN(C(=O)C(=O)N3CCOC[C@H]3c3ccnn3C)CC2)n1 1775989228 HRAZWHCXWLCVSG-SFHVURJKSA-N 475.571 1.435 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccccc1-n1cnnc1)CCCC(=O)NCCO2 1857691111 URZLLMILTGNBNI-UHFFFAOYSA-N 476.537 1.737 0 50 JDAA Cc1nc2cc(C(=O)N[C@@H](C)Cc3cn(Cc4ccoc4C(=O)O)nn3)ccc2n(C)c1=O 1875355579 NFVYJFXCEIMTQK-LBPRGKRZSA-N 450.455 1.534 0 50 JDAA NC(=O)c1ncn2c1NC(=O)[C@@H](CC(=O)N1CCC[C@@H](CNC(=O)Nc3ccc(F)cc3)C1)C2 2325879340 RAJCLPPRYCEZHR-KBPBESRZSA-N 471.493 1.140 0 50 JDAA C=Cc1ccc(C(=O)N2CCc3c(C(=O)OC)c(OCCN4CCOCC4)cc(=O)n3CC2)cc1 19740581 GFZVQGRETQLEFI-UHFFFAOYSA-N 481.549 1.687 0 50 JDAA 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COc1ccccc1CCN1C(=O)[C@@H](CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)N=C1O 252551112 UASYAUMGHXCCKC-YZGWKJHDSA-N 478.549 1.950 0 50 JDAA Cc1nc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cn1C 1875256007 KGDKSDCSSFIGSM-AWEZNQCLSA-N 488.566 1.829 0 50 JDAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)N(Cc3ccoc3)C2)nn1 11909912 JSQPZHCFCQUHRQ-MPJJRAAHSA-N 470.574 1.854 0 50 JDAA CCOC(=O)N1CCc2nc(NC(=O)NCC3CCN(S(=O)(=O)CC)CC3)sc2C1 1875316788 GUCAUGUPBLSLAY-UHFFFAOYSA-N 459.594 1.841 0 50 JDAA CS(=O)(=O)NC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 1875390737 FHTQYCMDOHVYRV-UHFFFAOYSA-N 458.508 1.763 0 50 JDAA CN1CCC(=O)N[C@H]2CN(C(=O)c3ccc4[nH]nc(I)c4c3)CC[C@@H]21 2325839865 HJCTUQXXOSJRCG-KBPBESRZSA-N 453.284 1.202 0 50 JDAA COCc1ccc(CN2CCc3c(C(=O)N4CCCC[C@@H]4C(=O)OC)c(OC)cc(=O)n3CC2)o1 14987210 KJWRHNRJKVYNJN-HXUWFJFHSA-N 487.553 1.822 0 50 JDAA COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(O)cc(C)n(CC(=O)O)c1=O 217877626 HMUWSJSWMYJRMJ-ZDUSSCGKSA-N 470.434 1.255 0 50 JDAA biogenic COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239222068 UHMDDADXRUDLBO-UVUQPNECSA-N 452.507 1.313 0 50 JDAA O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)NCCn1c(=O)c(O)nc2cc(Cl)ccc21 253394776 PVWJRHMGWHVNGR-OAHLLOKOSA-N 455.858 1.662 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(C(=O)Nc4ccc(OC5CCNCC5)cc4)cc3C2=O)C(=O)N1 2325896883 JNPXPYHEIJWMJE-NRFANRHFSA-N 462.506 1.831 0 50 JDAA C[C@@H]1CN(CC(=O)Nc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c2ccc(F)cc2O1 2325900005 HKVSAFKOWVKGDN-SJKOYZFVSA-N 480.452 1.453 0 50 JDAA CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O 682159 JHMBRGMYYIEWRV-UHFFFAOYSA-N 453.542 1.356 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 11911911 JZRTXWXWUSIQHT-NSYGIPOTSA-N 484.528 1.714 0 50 JDAA O=C(O)C1=NO[C@@H]2[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@H]34)[C@H]12 247434357 VHWWMGQZRGACBA-SGTBYIOZSA-N 472.807 1.872 0 50 JDAA CC(C)NC(=O)c1nnc(N2CC[C@@H](N3CCCC3=O)C2)n1CCOc1ccc(F)c(F)c1 1706604074 MZCHIVBHNYNVKC-OAHLLOKOSA-N 462.501 1.975 0 50 JDAA NS(=O)(=O)N1CCc2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccccc3)c3ccccc3)cc21 1776004787 XNFFNNIOESQOKE-NRFANRHFSA-N 486.575 1.911 0 50 JDAA COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1857525315 ZUEZPBIQTMALFY-ISBRNDMJSA-N 496.465 1.360 0 50 JDAA Cc1[nH]c2ccccc2c1CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C[C@H]1CC(=O)NC1=O 1875358813 KRSPBSLAJYPSSX-XUMWYHAOSA-N 458.518 1.970 0 50 JDAA COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 54313859 VNYFEDWQVKIQGS-NRFANRHFSA-N 465.554 1.173 0 50 JDAA CCN1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3cccs3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1cccs1 238937020 SVAQKVSUTSVFQJ-SJUNHDGSSA-N 470.576 1.885 0 50 JDAA O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CS(=O)(=O)C[C@@H]1O 888090349 UAZCIOMTPCAFSL-SKDZVZGDSA-N 487.486 1.023 0 50 JDAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)c1ccnn1C)CC2 12198152 BHTCSNRUHBWBNV-UHFFFAOYSA-N 468.485 1.828 0 50 JDAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2 14991099 LGCFQKZWTQMFCN-HTAPYJJXSA-N 469.542 1.484 0 50 JDAA COC(=O)C1=CC2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 239275106 BEZAXXGEQDFDEO-IDDJURLTSA-N 456.454 1.957 0 50 JDAA NC(=O)[C@H]1C(=O)N(CCCCCC(=O)N=c2cc[nH]cc2)[C@@]23CCOC[C@H]2[C@H]1c1ccccc1O3 828079835 XDQDLDIJLWDVMX-ASTYLPHCSA-N 478.549 1.855 0 50 JDAA biogenic CN1CCn2nc(C(=O)N3CCCNC(=O)CC[C@@H](c4ccccc4)CCNC(=O)C3)cc2C1=O 1875240779 IMGSCCPYQQZNQZ-LJQANCHMSA-N 480.569 1.001 0 50 JDAA O=C(CN1C(=O)N[C@](c2cccs2)(C2CC2)C1=O)N[C@H](Cc1ccccc1)C(=O)NC1CC1 1875345986 OUGBAXCRFPJNCH-KOSHJBKYSA-N 466.563 1.911 0 50 JDAA NC(=O)c1ncn2c(-c3ccco3)cc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3O)nc12 1875350597 TWPZRMMUBAORAR-UHFFFAOYSA-N 496.505 1.831 0 50 JDAA C[C@@]1(C(=O)N2CCC3(CCCC[C@@H]3NC(=O)c3cc4nn[nH]c4cc3F)CC2)CNC(=O)C1 1875359714 NOXRRJSLXFOIEI-AVRDEDQJSA-N 456.522 1.904 0 50 JDAA O=C(N[C@H]1CC[C@H]2CCN(C(=O)c3cnc4[nH]ccc4n3)[C@H]1C2)[C@H]1CCn2c(O)nnc2C1 1875361219 QIIJQRQVMGJQRZ-WSMBLCCSSA-N 450.503 1.017 0 50 JDAA O=C1CC[C@H](N2Cc3cc(C(=O)NC4CCN(c5nccs5)CC4)ccc3C2=O)C(=O)N1 2325895967 NROSBJYBUCAGGX-KRWDZBQOSA-N 453.524 1.303 0 50 JDAA CN1C(=O)C[C@@](CC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)(c2ccccc2F)C1=O 15003392 VRSWAWPWUSRJCG-XMMPIXPASA-N 455.461 1.852 0 50 JDAA O=C1CCCN1c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccccc1 16677478 ZISRYYNWTKCHHF-UHFFFAOYSA-N 465.553 1.635 0 50 JDAA CC(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](c2ccccc2Cl)C1 1750038280 COQXYZSLHJSEAQ-VQIMIIECSA-N 482.006 1.938 0 50 JDAA C[C@H]1C[C@H](NS(=O)(=O)c2cc(C(F)(F)F)cnc2N2CC3(CN(C)C(=O)C3(F)F)C2)CCO1 2325823115 FOXFEVLRXYFQLF-WCQYABFASA-N 498.474 1.860 0 50 JDAA COc1ccc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)CN3CCOC3=O)CC2=O)cc1 14541308 YTJAFYPKBUNXKM-OAQYLSRUSA-N 468.510 1.299 0 50 JDAA CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1 22753132 GDZRHHODNXDWNL-UHFFFAOYSA-N 456.551 1.496 0 50 JDAA CCOC(C)(C)Cn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1728732445 TVBCPANVVWSQIK-GOSISDBHSA-N 467.640 1.720 0 50 JDAA CN(C[C@@H]1COc2ccccc2O1)C(=O)COC(=O)CCNS(=O)(=O)/C=C/c1ccccc1 1875363426 QZXOXWNZCLLTBL-XYDKVEKUSA-N 474.535 1.808 0 50 JDAA Cc1cc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc[nH]1 2325898257 YMTLPPQXBOHXKT-SFHVURJKSA-N 478.509 1.227 0 50 JDAA Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)n1 632447 ZYMNPLSRHWEBFE-CYBMUJFWSA-N 479.324 1.973 0 50 JDAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@H]5C=C[C@H]4C5)CC3)nc21 100155137 KJMQLSRJJACBDU-ZQIUZPCESA-N 454.556 1.471 0 50 JDAA O=C(NCc1cccc(OCC(F)(F)F)n1)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1156880608 SCYNOOONQCUJEE-NVXWUHKLSA-N 455.408 1.983 0 50 JDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@H](c5ccccn5)C4)cccc3C2=O)C(=O)N1 2325897556 ZEBYFKGDOVLMJP-OXJNMPFZSA-N 462.506 1.628 0 50 JDAA COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1OC 916723 RYEQQMNRTOWACE-UHFFFAOYSA-N 451.520 1.958 0 50 JDAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)C2=C(C)OCCO2)CC3)c1 11995358 DJZWGQXGILXJAC-UHFFFAOYSA-N 483.521 1.459 0 50 JDAA Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1 248045499 WSNFWUZGJVMDRE-BJLQDIEVSA-N 493.626 1.908 0 50 JDAA biogenic COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cnn(Cc3ccccc3)c1)CCCNC2=O 1857706290 OYDCAIFKOMGVNK-UHFFFAOYSA-N 491.548 1.711 0 50 JDAA COc1cc(OC)cc([C@@H](O)CNC(=O)NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)c1 1875318822 VTJWVEGEBUFNKR-CVDCTZTESA-N 470.570 1.934 0 50 JDAA CC1(C)CN(CCc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CC(C)(C)O1 1875356716 VQIJOYNMFKCTPW-HXUWFJFHSA-N 480.569 1.460 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)N4CCNC[C@@H]4c4cccc(F)c4)cc3C2=O)C(=O)N1 2325896570 ACUVTIQKTHUFNB-WOJBJXKFSA-N 450.470 1.373 0 50 JDAA CCOC(=O)C1CCN(Cc2ccc(OC[C@H](O)CN3CCC(O)CC3)c(OC)c2)CC1 11934705 HHGIWALDZWQMQL-OAQYLSRUSA-N 450.576 1.667 0 50 JDAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)(c2ccccc2)C1=O 12204377 MXMRHROCXOQOSK-FNZWTVRRSA-N 485.581 1.207 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc(OC)cc1F)CC2 15000326 JXTZGJZMOKXXMP-INIZCTEOSA-N 487.528 1.698 0 50 JDAA O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1 22064072 JBEDDZUBJSDODH-UHFFFAOYSA-N 492.620 1.949 0 50 JDAA O=C(NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1)C(=O)Nc1ccccc1 22147419 AFLOYGXWASTBJN-UHFFFAOYSA-N 459.344 1.962 0 50 JDAA Cc1c(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c(=O)n(-c2ccccc2)n1C 67603434 QDNRNENAEGEMRV-UHFFFAOYSA-N 483.594 1.814 0 50 JDAA CC[C@H]1[C@@H](c2c(O)n(C)c(=O)n(C)c2=O)N2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@H]1[C@H]3[C@H]5O 252695065 UKLCINOAQAXOCP-ATXUTNBCSA-N 464.566 1.080 0 50 JDAA biogenic CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(Cc2ccc3c(c2)OCCO3)CCCNC1=O 1704331204 KWWLDTUNRGFDIY-VGOFRKELSA-N 460.575 1.205 0 50 JDAA C[C@@H]1CN(C(=O)NCc2ccncc2OCCCN(C)C)CCN1c1nccn2cnnc12 1775997445 ITFNGJWWYFMMMD-QGZVFWFLSA-N 453.551 1.270 0 50 JDAA Cc1noc(C)c1S(=O)(=O)N1CCC(c2nc(-c3cc4c(nc3O)CCNC4)no2)CC1 2325850472 ZZYGANSGDAGMLI-UHFFFAOYSA-N 460.516 1.656 0 50 JDAA COc1ccccc1CCN(C)CC(=O)Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325900424 YGPWFTAWRBJIDJ-LJQANCHMSA-N 478.505 1.209 0 50 JDAA CN(C[C@@H]1COCCO1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12152951 ACNAWVLMVWPFJY-HYBUGGRVSA-N 455.486 1.682 0 50 JDAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N3CCOCC3)CC2)cc1 245255084 FKLYAQFWCUYGQR-GUDVDZBRSA-N 451.589 1.443 0 50 JDAA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 252695215 WJAYKERDJIGNJG-JKQORVJESA-N 471.551 1.502 0 50 JDAA biogenic Cn1cc(N2CCC[C@@H](NC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)C2=O)cn1 1875332002 JLJYBESCNKYIIA-LJQANCHMSA-N 458.478 1.750 0 50 JDAA CCc1c(-c2csc(N3CCN(Cc4cn(CC(N)=O)nn4)CC3)n2)[nH]c(C)c1C(C)=O 1875372611 JHPCBFLUKPVPEM-UHFFFAOYSA-N 456.576 1.611 0 50 JDAA Cc1nc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cn1C 1875256008 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O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4cccc5nccn45)c3C2=O)C(=O)N1 2325897278 SRDPYUOZHJOKRJ-SFHVURJKSA-N 488.504 1.358 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)Cc1ccccc1C)CC2 14990597 RUCNCWPQYSNYLI-UHFFFAOYSA-N 481.549 1.572 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4occ5c4CCC5)c3C2=O)C(=O)N1 2325897312 UFKDEKNROAUECU-SFHVURJKSA-N 478.505 1.792 0 50 JDAA COCC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OC)=C(N)O1 8826651 DJMIWNKKLGMMQN-DEOSSOPVSA-N 450.447 1.894 0 50 JDAA CCC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 13153292 PHSPZXDVEAOKPO-NRFANRHFSA-N 489.594 1.984 0 50 JDAA Cc1cc(C)n2nc(C)c(C(=O)N3CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCC3)c2n1 1704319563 WRLBWIPJYVSHGI-WIYYLYMNSA-N 499.616 1.042 0 50 JDAA CO[C@@H]1CCN(C(=O)COCCOCc2cn([C@@H](Cc3ccccc3)C(=O)O)nn2)[C@@H]1C(C)C 1875356787 XGJSZZZOHQRLRO-QZNHQXDQSA-N 474.558 1.952 0 50 JDAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCCS(=O)(=O)N3CCOCC3)c2o1 1772491294 VGGWNPQNAZSYRR-UHFFFAOYSA-N 460.508 1.682 0 50 JDAA O=C1CC[C@H](N2Cc3c(C(=O)N4C[C@@H](C(=O)O)[C@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325896886 JOSUGVSCDBSRHL-SXLOBPIMSA-N 461.474 1.388 0 50 JDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4ccnc(C5CC5)n4)c3C2=O)C(=O)N1 2325896956 LBMZNPRUNVRYAH-SFHVURJKSA-N 490.520 1.377 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@@H]4[C@H]5CCO[C@@H]5C45CCC5)cc3C2=O)C(=O)N1 2325901134 VJKVHAKIRMUUGV-LWCVALJOSA-N 453.495 1.631 0 50 JDAA COc1ccccc1N1CCN(c2nc(CNC(=O)[C@H]3CCC(=O)N3)nc3ccccc23)CC1 12039955 WKGDNZFKNWKRDO-LJQANCHMSA-N 460.538 1.860 0 50 JDAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)[C@H](C)N1CCOCC1)CC2 20773915 HKQQBUGPUNLMCR-KRWDZBQOSA-N 489.594 1.423 0 50 JDAA Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 67613594 XGIACBAPCCOQQN-UHFFFAOYSA-N 458.588 1.598 0 50 JDAA O=C([C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 730531745 YMMLPCQOQXSQHL-SFHVURJKSA-N 496.545 1.104 0 50 JDAA NC(=O)c1cccnc1N1CCCN(C(=O)[C@@H]2CN(C(=O)c3ccco3)c3ccccc3O2)CC1 1875255844 NLAGQDVALIARBD-NRFANRHFSA-N 475.505 1.920 0 50 JDAA O=C(CCN1C(=O)CCC1=O)N1C[C@@H]2CCCC[C@]2(CNc2cc(=O)n3ccccc3n2)C1 1875359308 AESZZUGNZFPAHX-XDHUDOTRSA-N 451.527 1.664 0 50 JDAA Cc1ncc(CCC(=O)N[C@@H]2CCCN(C(=O)c3ccc4c(c3)CCNC4=O)[C@@H]2C)c(O)n1 1875359488 FUCRONHXOUFHHM-JLTOFOAXSA-N 451.527 1.519 0 50 JDAA CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O 893965 JCIOFVCWDOIWAO-UHFFFAOYSA-N 481.596 1.675 0 50 JDAA CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c(C)n1 2803350 QESHLZDNPVDMAO-UHFFFAOYSA-N 466.536 1.115 0 50 JDAA CC(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 4178964 XMQYCSQPEANVIM-IBGZPJMESA-N 451.570 1.275 0 50 JDAA C=CC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1 2325889217 GBRMRXWXNJQBPT-HNNXBMFYSA-N 470.389 1.707 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC[C@@]4(c5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897750 HABJPKJRVHZWSJ-NLFFAJNJSA-N 462.506 1.927 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1ccc(F)cc1)CC2 12279239 GZXSPTRKLFVYDN-KRWDZBQOSA-N 485.512 1.259 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1ccccc1C)CC2 14993718 VOSWKXAZQBCJOC-SFHVURJKSA-N 481.549 1.428 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](Sc2ccccn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1COC(C)=O 245238683 YNJGUOWSHMZCGU-MEBIHWHUSA-N 455.485 1.504 0 50 JDAA biogenic COc1ccc([C@H](CC(=O)NC[C@@H](O)CN2CCOCC2)c2cc3c(cc2O)OCO3)cc1 824654067 GANPFIHRMAUNAK-MJGOQNOKSA-N 458.511 1.461 0 50 JDAA biogenic CCOC(=O)c1n[nH]c(C2CCN(S(=O)(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)CC2)n1 1475253580 NLIQWBLOGJRPPX-AWEZNQCLSA-N 457.553 1.212 0 50 JDAA NC(=O)CCN(C(=O)[C@@H]1C[C@H]1C(=O)N(CCC(N)=O)c1ccc(F)cc1)c1ccc(F)cc1 2325730501 XFFYQOAQABLDAP-RTBURBONSA-N 458.465 1.718 0 50 JDAA COc1ccc(OC[C@H](O)Cn2c(Nc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 637863 IDCLPQOEBLOJGT-MRXNPFEDSA-N 451.483 1.626 0 50 JDAA Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O 879961 HZWPSDSNSIWOGS-UHFFFAOYSA-N 481.596 1.729 0 50 JDAA COc1cccc([C@]2(CC(=O)N3CCN(CC(=O)N(C)C)CC3)CC(=O)N(C3CCCC3)C2=O)c1 39394573 JBQPZIZMXSPQQV-SANMLTNESA-N 484.597 1.257 0 50 JDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC[C@@H]1CCCO1 245255825 LKHZOJJQNVPHTN-DWRORGKVSA-N 469.579 1.710 0 50 JDAA CCCCCCn1cc(S(=O)(=O)N2CCO[C@H](c3noc(C4CC4)n3)C2)c(O)nc1=O 1875343806 VICOIAKWTZRPQB-AWEZNQCLSA-N 453.521 1.552 0 50 JDAA CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)CC1 9845906 ZLLKKRVIIWXXLL-UHFFFAOYSA-N 468.572 1.906 0 50 JDAA O=C1C[C@@H](N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 22916505 NKQWCBTWBAXTTI-WOJBJXKFSA-N 468.460 1.546 0 50 JDAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(O)cc1 245241737 NZXXEJJDQVYQIM-CQXVLEBTSA-N 458.517 1.700 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2cccc3ccccc23)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245256822 TWFPJHVIRXYIGJ-LYCSZFELSA-N 473.478 1.875 0 50 JDAA Cc1nnnn1-c1ccc(CC(=O)N2CCCCN3CCCC[C@@H]3CC(=O)NCCC2)cc1 2100532846 DWMSAYSXFZOJEA-JOCHJYFZSA-N 453.591 1.887 0 50 JDAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccs4)CC3)nc21 2316496 HVYILVDGTRQVGL-UHFFFAOYSA-N 472.552 1.408 0 50 JDAA Cc1ccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)cc1 8611362 MHKMVUWMHQYPKY-LJQANCHMSA-N 488.585 1.755 0 50 JDAA O=C1N[C@H]2CN(Cc3noc(C4CCCC4)n3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952865790 VWKOERNORGYDRS-HKUYNNGSSA-N 480.529 1.306 0 50 JDAA O=C1c2nn(-c3ccccc3)cc2OCC=CC[C@@]2(CNCCO2)C(=O)NCC[C@H]2CCCN1C2 2325894022 KZPNUIVPGREHOV-FQRUVTKNSA-N 479.581 1.928 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)Nc4nc5c(s4)CCC5)cc3C2=O)C(=O)N1 2325895620 FKOFHVREJSXDLA-MRXNPFEDSA-N 481.534 1.787 0 50 JDAA C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C[C@H](C)O1 20235225 OUUANKGJOCSFOK-KBPBESRZSA-N 476.375 1.854 0 50 JDAA Cc1cccc(OC[C@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1 170624444 HPHVHFWNEAIIFL-QGZVFWFLSA-N 450.499 1.189 0 50 JDAA Cc1ocnc1C(=O)N1C[C@@H]2NC(=O)c3ccc(Cl)c(c3)OCCCn3cc(nn3)CO[C@H]2C1 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COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NCc4cnn(-c5cccc(F)c5)c4)CN3C2=O)cc1 14532719 OAYPJVWMDXQSKH-VJBMBRPKSA-N 463.513 1.820 0 50 JDAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]12 245241738 NZXXEJJDQVYQIM-FRFIBFDMSA-N 458.517 1.700 0 50 JDAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)N[C@@H]1CN2CCC1CC2 1857526715 UXVICADTRDJUOC-ZWKOTPCHSA-N 462.506 1.861 0 50 JDAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3F)c2)C1 1875353445 SUZTXDVKHCDSEF-HNNXBMFYSA-N 455.425 1.907 0 50 JDAA CCO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)[C@H]2CCN(C(=O)[C@@]34CC[C@@H](OC)[C@@H]3CC4)C2)nn1 2325829574 MZGBGKVHRHISBW-CLWRRMPKSA-N 461.563 1.133 0 50 JDAA C[C@H](NCC1(c2cccc(-c3cn(C)nn3)c2)CCOCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899462 FPVGGCLQTWNGEY-KRWDZBQOSA-N 498.609 1.795 0 50 JDAA O=C1NCCCN(C(=O)c2ccnnc2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 2356136153 INENFWYKFWUMDI-JDRJUVJTSA-N 474.565 1.555 0 50 JDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1)c1cccc(Br)c1 14748052 STOFJVHLNYLTIF-SZMVWBNQSA-N 458.312 1.595 0 50 JDAA COc1cc(-c2ccc(N(CC(=O)O)CC(=O)O)c(OC)c2)ccc1N(CC(=O)O)CC(=O)O 71782931 WVLHRQIONFUVLD-UHFFFAOYSA-N 476.438 1.322 0 50 JDAA COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 245318912 XIORALMPLAEYAS-ZSTWQFLISA-N 467.909 1.934 0 50 JDAA COc1ccc(Br)cc1C[C@@H](CO)CNC(=O)Cc1c(C)[nH]c2ccnn2c1=O 2325823509 VOSSXEIGOXMRAU-CYBMUJFWSA-N 463.332 1.612 0 50 JDAA CN1C(=O)COc2cc(NC(=O)NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)ccc21 2325886588 BINSFEFPNIHHRA-SFHVURJKSA-N 477.477 1.125 0 50 JDAA COc1ccccc1N1CCN(c2nc(CNC(=O)[C@@H]3CCC(=O)N3)nc3ccccc23)CC1 12039942 WKGDNZFKNWKRDO-IBGZPJMESA-N 460.538 1.860 0 50 JDAA COc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N[C@H]2CCCCNC2=O)C3)c1 12218024 FTTXLGKQIZHPTO-ZFWWWQNUSA-N 456.524 1.934 0 50 JDAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2csc(C)n2)CC1=O 14750869 PDCSOABBNIWDLP-SFHVURJKSA-N 461.540 1.893 0 50 JDAA O[C@H](COc1ccc(-c2ccc(OC[C@@H](O)CN3CCOCC3)cc2)cc1)CN1CCOCC1 19882319 ZUKCWYCTTFAQNZ-ZEQRLZLVSA-N 472.582 1.497 0 50 JDAA COc1ccccc1CCNc1nc(CN(C)[C@@H]2CS(=O)(=O)C[C@H]2O)nc2ccccc12 55120132 ZAMDJAHHJDDXFT-WOJBJXKFSA-N 456.568 1.883 0 50 JDAA CCCCCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1=S 252535973 HIPCFDOXSJAFBS-AISVETHESA-N 450.561 1.387 0 50 JDAA CCOC(=O)c1csc(CC2CCN(C(=O)C(=O)N3CCOC[C@@H]3c3ccnn3C)CC2)n1 1775989227 HRAZWHCXWLCVSG-GOSISDBHSA-N 475.571 1.435 0 50 JDAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)N[C@H]1CN2CCC1CC2 1857526714 UXVICADTRDJUOC-ROUUACIJSA-N 462.506 1.861 0 50 JDAA O=C(N[C@H](c1ccccc1)C(F)(F)F)C(=O)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 2325828774 QRQRMAHYGJJSIF-WOJBJXKFSA-N 496.530 1.720 0 50 JDAA CNC(=O)c1cccc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325895757 ISMWTBIAPVFSPA-IBGZPJMESA-N 491.504 1.202 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@H]4CCN(CC(F)F)C4)cc3C2=O)C(=O)N1 2325901176 WXDHQCVYSDJYMB-GOEBONIOSA-N 450.442 1.013 0 50 JDAA COc1ccc(C(=O)NCCn2cc(C(=O)NCc3ccccc3F)nn2)c(OC)c1OC 14993327 WQODVOOHCUYVJO-UHFFFAOYSA-N 457.462 1.803 0 50 JDAA COc1ccc(C(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)c(OC)n1 23338036 OPQIYNDSDGJJON-UHFFFAOYSA-N 454.527 1.798 0 50 JDAA C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 252693567 DZSFDEYHFSBIKV-KBECOCHCSA-N 469.881 1.370 0 50 JDAA biogenic COC(=O)[C@H](CCC(=O)N1C[C@H]2C[C@H]1CN2C(=O)C(F)(F)F)NC(=O)OCc1ccccc1 1875310500 SAPFBUSSSYLBJP-XHSDSOJGSA-N 471.432 1.609 0 50 JDAA CN1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)CC1 2325887204 XZGMXHNXHQRWIF-JOCHJYFZSA-N 490.564 1.521 0 50 JDAA O=C1CC[C@H](N2Cc3cc(-n4cc(C(=O)N5CCc6cc(F)ccc6C5)nn4)ccc3C2=O)C(=O)N1 2325898523 JAGRQHJPLGPSEO-NRFANRHFSA-N 488.479 1.366 0 50 JDAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC[C@H](O)CO)cnc2n1CCc1ccccc1 14747303 FGIANEXRFFXRKT-AZUAARDMSA-N 482.537 1.948 0 50 JDAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)Cn2ccc(C)n2)CC1=O 14749755 JCKFXIAFHQFZQN-FQEVSTJZSA-N 458.515 1.019 0 50 JDAA C[C@H](O)c1ccc(OCc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875355593 NPSYYICJJIYPNG-LHSJRXKWSA-N 461.478 1.661 0 50 JDAA Cc1[nH]c2ccccc2c1CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C[C@@H]1CC(=O)NC1=O 1875358812 KRSPBSLAJYPSSX-HKGBXIQFSA-N 458.518 1.970 0 50 JDAA CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 4102492 ZYQJAAIPIQIGKK-GFCCVEGCSA-N 471.345 1.144 0 50 JDAA biogenic COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(CC3CCCCC3)C2)c1C(=O)OC 14989107 VHLAPDLFTQYWSB-WMZOPIPTSA-N 473.530 1.956 0 50 JDAA CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20030417 DQUYGKXEPAVMDJ-UHFFFAOYSA-N 462.524 1.864 0 50 JDAA Cc1cc(=NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)nc2nc(C(F)(F)F)[nH]n12 1875258941 OHQDWIDYZGXIIA-GFCCVEGCSA-N 456.406 1.039 0 50 JDAA C[C@H]1CN(c2ccc(NC(=O)COC(=O)CN3C(=O)c4cccnc4C3=O)cc2)C[C@@H](C)O1 2325704222 AKTXYVRMVXMSLS-GASCZTMLSA-N 452.467 1.473 0 50 JDAA CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)c3scnc3C(C)(C)C)C[C@@H]2F)o1 2325828108 ZBIZCLCIHQYEQX-WDEREUQCSA-N 458.537 1.534 0 50 JDAA CC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325897007 MFAYEBXKIDSAMZ-IBGZPJMESA-N 470.507 1.231 0 50 JDAA COCCCN1C(=O)C[C@@](CC(=O)N(C)CCCN2CCOCC2)(c2ccccc2Cl)C1=O 14879804 JHOZLUMPVGFGJO-DEOSSOPVSA-N 480.005 1.944 0 50 JDAA CCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229902439 ZUJIADOVEQWLPM-DFBJGRDBSA-N 457.490 1.829 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)C[C@H]1NC(=O)c3ccccc31)CCCC(=O)NCCO2 1857703807 SHRCTGITEVFVCA-OAQYLSRUSA-N 478.549 1.717 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3cccc(C)n3)CC2)(c2cccc(OC)c2)C1=O 12167529 QETRTCOJJDBVNJ-SANMLTNESA-N 480.565 1.781 0 50 JDAA COc1cc2ncn(CC(=O)N[C@@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC 207892663 UQCFSAHFZOYLNO-HSZRJFAPSA-N 466.538 1.913 0 50 JDAA O=C(O)c1occc1Cn1cc(-c2ccc(CNC(=O)[C@@H]3[C@H]4CC[C@]5(COC(=O)[C@H]35)O4)cc2)nn1 1875355399 JKNPGGAPFLDQQN-FLFXDLLNSA-N 478.461 1.621 0 50 JDAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3nn(CC)cc3Br)C2)c(C)n1 2807942 PAFZQCUOWAUPOA-CQSZACIVSA-N 487.424 1.907 0 50 JDAA COc1ccc(CC(=O)N2CCC([C@@]3(C)NC(=O)N(CCN4CCOCC4)C3=O)CC2)cc1OC 20598540 KBIOZIUFTXNECX-RUZDIDTESA-N 488.585 1.128 0 50 JDAA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 252693157 BFFAQLJHVQCQBQ-MTSZKFMLSA-N 457.568 1.409 0 50 JDAA biogenic Cn1c(=O)c(CNC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc2ccccc21 2325887032 RAUGZMFPHRNNHE-OAQYLSRUSA-N 487.516 1.299 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@]4(Cc5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897914 MLFLGAPZCBUGMX-NLFFAJNJSA-N 462.506 1.971 0 50 JDAA Cc1nocc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898053 QSRKUFZYZPOJAF-INIZCTEOSA-N 468.470 1.398 0 50 JDAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(c3ncccn3)C[C@@H]1NC2=O 2356162681 OTRNYYBOPQIFEB-LEWJYISDSA-N 489.532 1.950 0 50 JDAA CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 8997324 OGNFRCIUNPBMEG-UHFFFAOYSA-N 481.577 1.973 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@H](O)COc1ccc(Cl)cc1Cl 170624452 OSHYPDUPGDPIGB-LBPRGKRZSA-N 454.314 1.770 0 50 JDAA CC1(C)O[C@@H]2CO[C@]3(COS(=O)(=O)N4CCN(c5ccccc5)CC4)OC(C)(C)O[C@H]3[C@@H]2O1 239259411 ZEXXUWJZHBBSKF-NXWNEQKCSA-N 484.571 1.468 0 50 JDAA CN1C(=O)CCCN(C(=O)c2cccc3c2COC3)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875241871 XGAFXMDOGWCQAW-GOSISDBHSA-N 479.581 1.822 0 50 JDAA C[C@@H]1CC(=O)N[C@@H]1C(=O)N1C[C@@]23CCCC[C@@]2(CN(C(=O)c2ccc4nnn(O)c4c2)C3)C1 1875359538 HUEMASVSHKBGQY-XASMTTCRSA-N 452.515 1.038 0 50 JDAA C[C@H](CNC(=O)Cn1cc(Br)ccc1=O)n1cc(C2(O)CCC(F)(F)CC2)nn1 2325822143 GAXUAIHMNGNABH-GFCCVEGCSA-N 474.306 1.977 0 50 JDAA CC(C)OC(=O)N1CCC(NC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325887066 SMSRSBOQTYEZGF-GOSISDBHSA-N 456.499 1.187 0 50 JDAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)N3CC4(CC4)c4ccccc43)C2=O)C(=O)N1 2325899801 XZBSFUFMFXJNCF-SFHVURJKSA-N 451.504 1.688 0 50 JDAA CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 12523687 ISTZKNBVXAHGLH-HIFRSBDPSA-N 496.973 1.950 0 50 JDAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(C)nn(-c4ccccc4)c3C)[C@H]2SC1 13640257 QMBKXIAIQDNNQO-LAUBAEHRSA-N 470.507 1.404 0 50 JDAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)Cc2c(F)cccc2F)CC1=O 14749211 XADZWBQPFIGXLV-QGZVFWFLSA-N 461.465 1.722 0 50 JDAA COCCn1ccc2c(OCC(=O)Nc3cccc(C(=O)N4CCNC(=O)C4)c3)cccc21 409413508 BONKRKGNSBPADM-UHFFFAOYSA-N 450.495 1.877 0 50 JDAA CN1CCOCCNC(=O)c2nn(-c3ccccc3)cc2OCC=CC[C@]2(CCCNC2)C1=O 2325894003 IZEDTGHOCPNGMD-RUZDIDTESA-N 467.570 1.786 0 50 JDAA CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 13231930 HPPBGJZWIGRGKI-AAEUAGOBSA-N 482.946 1.560 0 50 JDAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(CC(=O)N(C)C)CC2)CC(=O)N(Cc2cccnc2)C1=O 39500071 XDXXMVFKHMYKEP-HHHXNRCGSA-N 491.592 1.209 0 50 JDAA O=C(N[C@@H]1CCCN(Cc2ccccn2)C1=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1295563991 VVQPEEJDCSPEKC-NJYVYQBISA-N 452.511 1.461 0 50 JDAA CN1CCN(S(=O)(=O)c2ccccc2CNc2ncc(I)cn2)CC1 1343707996 FRPCNMWRMQYMAN-UHFFFAOYSA-N 473.340 1.629 0 50 JDAA C[C@@H](N(C)C(=O)c1cc(S(=O)(=O)NC(=O)[C@H]2CCOCC2(C)C)co1)C1(S(C)(=O)=O)CC1 1875342542 VVDLMRHHZATRQJ-UKRRQHHQSA-N 490.600 1.185 0 50 JDAA Cn1ncc(C(=O)NC2CCC(n3cc(CN4C[C@H](O)CCC4=O)nn3)CC2)c1Cc1ccccc1 1875357980 DVORQJLNNQAMJT-KITAHSCOSA-N 491.596 1.999 0 50 JDAA NS(=O)(=O)c1cc(F)cc(C(=O)N2CC(NC(=O)C3(Cc4cccc(F)c4)CCC3)C2)c1 2325828107 YZBFRLSUBBXTMU-UHFFFAOYSA-N 463.506 1.966 0 50 JDAA COc1ccccc1N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 1141336 IUVFPBIQVDOKSG-UHFFFAOYSA-N 461.540 1.581 0 50 JDAA Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 12651981 NDHKTZVRFQPOAE-UHFFFAOYSA-N 466.473 1.177 0 50 JDAA CNC(=O)c1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)cc1 226883253 VNUCRUYLVNNXTM-YQQAZPJKSA-N 451.460 1.230 0 50 JDAA Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)N1CCC[C@H](NS(=O)(=O)c2ccccc2)C1 1875256076 FMYGFEQDUAICLS-KRWDZBQOSA-N 484.582 1.347 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4ccc(N5CCCC5=O)cc4)ccc3C2=O)C(=O)N1 2325897402 VZWVATCZUAXDQH-LJQANCHMSA-N 482.518 1.375 0 50 JDAA COc1ccccc1N(C[C@@H](O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1 864204 GBSRSSHSJWMPNZ-INIZCTEOSA-N 461.540 1.890 0 50 JDAA O=P(O)(O)OC1COc2ccccc2OCC(OP(=O)(O)O)COc2ccccc2OC1 4552106 AVZYPGJNPDGFNL-UHFFFAOYSA-N 492.310 1.871 0 50 JDAA CCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)OCC 5125125 FPVDDVMEQPLKBI-IRXDYDNUSA-N 466.487 1.537 0 50 JDAA COc1cc(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)CCC(=O)N2)ccc1F 12183691 OLJRCVISQJPJEC-DFBJGRDBSA-N 475.561 1.903 0 50 JDAA CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 12412563 HRIGAZQLFOAKGZ-IBGZPJMESA-N 460.487 1.361 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1cc(F)cc(F)c1)CC2 23128492 PHDJWWYYVXEMJY-MRXNPFEDSA-N 475.492 1.829 0 50 JDAA CCOC(=O)[C@@]1(CCCOC)CNC(=O)CN(CC2CC2)CCNC(=O)COc2cccc(c2)C1 1775981871 JMJDFGHIBSDHCE-AREMUKBSSA-N 489.613 1.542 0 50 JDAA Cc1cc(Br)ccc1NC(=O)CN(C)[C@H]1CC(=O)N([C@@H](C(=O)O)C(C)C)C1=O 2325722937 KWKXYIQTDGCSGI-WMLDXEAASA-N 454.321 1.865 0 50 JDAA CC(=O)[C@H](C)n1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C 55558917 ZQWOMGFRLCGYSS-AWEZNQCLSA-N 458.950 1.559 0 50 JDAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c3o2)cc1 1775975843 GVSFVHOTPRRNNE-LWYYNNOASA-N 480.521 1.132 0 50 JDAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 4195753 GZMHNGUVSRFJAG-UHFFFAOYSA-N 464.540 1.462 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 14539283 BRNJSBZSENMUBF-GOSISDBHSA-N 486.594 1.821 0 50 JDAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)C1=NN(C)C(=O)CC1)C2 14747011 MNVMSOLXAQGJOG-UHFFFAOYSA-N 477.569 1.358 0 50 JDAA COCCN1CCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCOC)C2=O)CC1 19742998 XDHUIYHANHIBAH-QFIPXVFZSA-N 451.951 1.164 0 50 JDAA CCCCCn1c(-c2ccc(C)cc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c1=S 334160758 LSWLCCRXZBVDSY-WVXKDWSHSA-N 464.588 1.696 0 50 JDAA CN(C)c1nc(CNC(=O)CCc2ccccc2-n2cc(CN3CCOCC3=O)nn2)cs1 1875354372 FUXMMMFBYKDUQG-UHFFFAOYSA-N 469.571 1.398 0 50 JDAA Cn1ccc([C@H]2CCCN(C(=O)Nc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)C2)n1 2325897314 UIWMTEZOKIAKGR-IFXJQAMLSA-N 450.499 1.593 0 50 JDAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)OCO2 1062565 PPJJRJOVDXSXHW-UHFFFAOYSA-N 461.496 1.292 0 50 JDAA Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O 4019840 JFHAOORXBRTLLP-UHFFFAOYSA-N 499.622 1.537 0 50 JDAA CC[C@H]1C(=O)NCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12191234 OWOZNOOTZRHDSU-YADARESESA-N 452.486 1.545 0 50 JDAA Cc1nc(C)c(C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)s1 14540947 ITZXORXHRCNCAF-IBGZPJMESA-N 454.556 1.958 0 50 JDAA CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1[C@H](C)CC[C@H]2C(=O)N(C)C(=O)[C@H]21 248050646 RBBVROZVRSULQN-BGRCLHOASA-N 493.582 1.322 0 50 JDAA COC(=O)c1cn(Cc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)c2ccccc12 1875356572 QURKPYXJWWNAOP-QFIPXVFZSA-N 498.499 1.818 0 50 JDAA O=S(=O)(c1cccc(S(=O)(=O)N(CCO)CCO)c1)c1ccc(Cl)c(Cl)c1 754712 JSSQIKAOQWQMOC-UHFFFAOYSA-N 454.353 1.802 0 50 JDAA COC(=O)c1ccc(COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 1864316 LEXFUHGUZHSTBW-SFHVURJKSA-N 459.476 1.616 0 50 JDAA O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(c6ccc(C(=O)O)cc6)C(=O)[C@H]45)[C@H]3C2=O)cc1 239432798 WMJXRVALCBVCSF-XETNVZRVSA-N 486.436 1.810 0 50 JDAA COc1ccc([C@H](CC(=O)NCC(=O)NC(C)C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586133 QNODBTCQPGWPJH-HNNXBMFYSA-N 462.499 1.842 0 50 JDAA biogenic Cn1nc2c(c1C(=O)N1CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C1)CCCC2 1857705510 KRBCYHJSRYDUHO-UHFFFAOYSA-N 473.961 1.723 0 50 JDAA CCN=c1[nH]c(C(=O)N2Cc3nccn3C[C@@H](NC(=O)[C@@H](F)Cc3ccccc3)C2)cs1 1875355044 YDMBIENIFRAFLX-SJORKVTESA-N 456.547 1.915 0 50 JDAA CCn1cnc2c(NCCCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)ncnc21 2325895636 FUVFRWXNJHRGMU-MRXNPFEDSA-N 461.482 1.292 0 50 JDAA CC(=O)Nc1ccc(C2(CN[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CCOCC2)cc1 2325899460 FOEOXUZSBVMXTR-INIZCTEOSA-N 474.583 1.957 0 50 JDAA CN1CCN(c2ccc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)CC1 65364010 RZZKHVPRQIBTFE-UHFFFAOYSA-N 460.556 1.614 0 50 JDAA CC(=O)OCC[C@@]12C3C4[C@H]5[C@H]4[C@@H](n4c(=O)n(-c6ccccc6)c(=O)n4[C@@H]51)[C@@]32CCOC(C)=O 253489034 CQXVMXUXBKFUNN-QEAZLVJWSA-N 451.479 1.295 0 50 JDAA COC(=O)C(C)(C)n1cc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1 2325776645 FWQLLYNUJACKRV-UHFFFAOYSA-N 480.543 1.650 0 50 JDAA O=C(O)CN1CCCCN(C(=O)C[C@@H]2CCC(=O)N2)CCCOc2cccc(c2)-c2nccn2CC1 2356137868 CLTMSMZQPJAFMO-NRFANRHFSA-N 497.596 1.997 0 50 JDAA CCOC(=O)N1CCN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 5940418 BACPYDMXCYNRLN-UHFFFAOYSA-N 450.546 1.748 0 50 JDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccc3c(c1)OCCO3)CC2 14753947 SRDCCYCBQIIHKX-IBGZPJMESA-N 497.596 1.713 0 50 JDAA CN(C)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2=O)cc1 36367050 DDBXQWFWGNVMFI-OAHLLOKOSA-N 450.605 1.715 0 50 JDAA O=C(CN1C(=O)N[C@@](c2cccs2)(C2CC2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1 1875345987 OUGBAXCRFPJNCH-MHECFPHRSA-N 466.563 1.911 0 50 JDAA Cc1ccnc(C2CCN(C(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)n1 2325897982 ONGHNCYWRZJBHL-IBGZPJMESA-N 462.510 1.958 0 50 JDAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O 622166 WZLVYEWCTAPNLO-UHFFFAOYSA-N 497.595 1.429 0 50 JDAA COC(=O)c1cc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)cc(C(=O)OC)c1 4195738 VDWTXRKRJNYUBL-UHFFFAOYSA-N 460.531 1.004 0 50 JDAA CCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1 4195800 NOUSMLMZKBDRAG-HXUWFJFHSA-N 466.581 1.930 0 50 JDAA COC(=O)c1cc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(C(=O)OC)c1 9846588 HWXSUMKTBVAMNO-UHFFFAOYSA-N 462.572 1.762 0 50 JDAA CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1OC(=O)CCC 13718644 CJGYSWNGNKCJSB-LSZBGLESSA-N 469.391 1.690 0 50 JDAA biogenic CC(C)(C(=O)O)n1cc(COCCNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)nn1 1875357030 YIIJBENCNUFPFZ-UHFFFAOYSA-N 458.441 1.525 0 50 JDAA C[C@@H]1CCNC(=O)[C@H]1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325827077 USFAVXJTBVIUMM-KCXAZCMYSA-N 458.378 1.633 0 50 JDAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCc4ccccc4)CC3)nc21 2258081 UDRRGBFZEJEKKP-UHFFFAOYSA-N 452.540 1.706 0 50 JDAA NC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1 12149452 CMHGCDOFSHGQQY-NIYFSFCBSA-N 478.549 1.661 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)CCSC)CC2 14963459 DOCQVIMZJMZTCR-UHFFFAOYSA-N 473.551 1.653 0 50 JDAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)N1CCN(CCO)CC1 19838748 FMKKUQOEGNDDAN-SANMLTNESA-N 480.565 1.074 0 50 JDAA O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NS(=O)(=O)c1ccc(F)c2ncccc12 726330272 BQGKOQKYPHEXKF-UHFFFAOYSA-N 468.466 1.251 0 50 JDAA CCS(=O)(=O)CC(=O)NCc1ocnc1Cn1cc(COc2cccc(Cl)c2)nn1 2325863779 WGPYYSABEWRGEN-UHFFFAOYSA-N 453.908 1.598 0 50 JDAA C[C@@H]1CC(=O)NC[C@@H]1C(=O)N(C)CC[C@@H]1CCCCN1C(=O)c1ccc2c(O)nnc(O)c2c1 2325876091 KPNNQOGTJGXMSO-ALKREAHSSA-N 469.542 1.656 0 50 JDAA Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(S(N)(=O)=O)cc2)cc1 12461996 JHYWGWMHVYKFHV-UHFFFAOYSA-N 464.507 1.298 0 50 JDAA CC(=O)N[C@@H]1[C@H](OC(=O)COc2ccc(Cl)cc2Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 239347348 MTQSMXVOMNJBSR-AMGKQAFBSA-N 550.344 1.572 0 50 JDAA Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)c4nnn5cc(C)nc(O)c45)CC3)cccc2c1 1875317876 LQRNVKZUFACHGS-UHFFFAOYSA-N 467.511 1.142 0 50 JDAA CN(C)CC(=O)Nc1cccc(CNC(=O)NC[C@@H](C(=O)N2CCOCC2)c2ccccc2)c1 2325709741 WFLXZIYDERQPEH-JOCHJYFZSA-N 467.570 1.629 0 50 JDAA O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccccc1 16624484 HQOMRNHCIPJKBU-NRFANRHFSA-N 453.518 1.304 0 50 JDAA CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]31 239402615 QVTBAJCUTAIVEU-NYAKCOCZSA-N 474.510 1.003 0 50 JDAA Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 12508963 AAZMHPMNAVEBRE-SDBHATRESA-N 471.819 1.987 0 50 JDAA in-vitro CC(=O)c1ccc(OCC(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)CN(C)C)n3CC2)cc1 14988362 IKRDQEIIQBLTAJ-NRFANRHFSA-N 484.601 1.709 0 50 JDAA NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 1875253208 WESYFHJNSCOPMH-UHFFFAOYSA-N 492.985 1.933 0 50 JDAA CCOC(=O)c1cc(NC(=O)N2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)cn1C 2325776719 PIQBDFLXVTZXNS-UHFFFAOYSA-N 462.528 1.595 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNc4ncnc5scnc45)cc3C2=O)C(=O)N1 2325896306 VXCGZBIKCZGJAD-AWEZNQCLSA-N 450.480 1.532 0 50 JDAA COc1cc(OC)c(OC)cc1CN1CCc2nnc([C@@H](C)NC(=O)C3CCN(C)CC3)n2CC1 12195248 LTQKUESUQVLXFF-QGZVFWFLSA-N 486.617 1.881 0 50 JDAA CC(=O)c1ccc(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 22921208 OAJPQFYTCQEFGQ-PSWAGMNNSA-N 470.566 1.889 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1 10078197 FJSYKLHDWWLZAN-KRWDZBQOSA-N 453.561 1.787 0 50 JDAA CC(=O)NCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccc3ccccc3c2)C1 14755157 LALVHVSEYYNQFG-RCZVLFRGSA-N 452.599 1.862 0 50 JDAA COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 15799000 JTCQPELIIIJMID-SFHVURJKSA-N 485.518 1.986 0 50 JDAA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(-c2nnn(CC(=O)O)n2)cc1 218374581 DIYLMYKRKYJYGE-OAHLLOKOSA-N 453.411 1.682 0 50 JDAA COC(=O)C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 239275107 BEZAXXGEQDFDEO-IHLDHJRKSA-N 456.454 1.957 0 50 JDAA COCCN1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccnc3)C2=O)CC1 299765289 DZGNDAZLEYGORI-VWLOTQADSA-N 450.539 1.459 0 50 JDAA CC(C)[C@H]1CN(CCc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CCS1 1875355390 IZEHDLKNXXIFDS-LEWJYISDSA-N 482.610 1.644 0 50 JDAA O=C1NCc2c1cccc2C(=O)N1CCc2ccccc2[C@@H]1CNC(=O)[C@@H](O)c1cccnc1 1875359974 VDGASEOSMAKXNN-GOTSBHOMSA-N 456.502 1.914 0 50 JDAA CCCc1c(C(=O)N2CCC(O)(c3cn(C4(C(N)=O)CC4)nn3)CC2)nnn1-c1cccc(Cl)c1 2325850719 GAOGARMTFDYGJV-UHFFFAOYSA-N 498.975 1.563 0 50 JDAA CCCNC(=O)c1nn(CC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cn(CC)nc2C)C1 13959981 CNDZBMXXRMDQEZ-INIZCTEOSA-N 479.607 1.607 0 50 JDAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC[C@H](O)CO)cnc21 14740471 GBTVCBCFCHSIPI-SFHVURJKSA-N 470.526 1.806 0 50 JDAA COc1ccccc1CC(=O)N1CC(=O)N(Cc2cnn(C)c2)C[C@@H](OCc2ccncc2)C1 14746661 CKADRGQUZDFRKN-JOCHJYFZSA-N 463.538 1.823 0 50 JDAA CC[C@@](COC(=O)CCN1C[C@@H]1C)(COC(=O)CCN1C[C@H]1C)OC(=O)CCN1C[C@@H]1C 251089221 OEOQTSUNXODXQL-TYVSPNNPSA-N 453.580 1.047 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4nnc(C(F)(F)F)s4)cc3C2=O)C(=O)N1 2325896100 QZGFMZZLAAHYCR-LLVKDONJSA-N 453.402 1.248 0 50 JDAA Cc1nn(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C)c1Cl 2732571 OLWYRXRKXYIAPZ-INIZCTEOSA-N 457.000 1.802 0 50 JDAA Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1 8828839 WYNRIDVQASCWQW-UHFFFAOYSA-N 492.964 1.081 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C(=O)CC1CCCCC1)CC2 14971187 LQIROPUAWZGDNJ-UHFFFAOYSA-N 457.531 1.833 0 50 JDAA COc1ccc([C@@H](CC(=O)NCCNC(=O)c2ccncc2)c2c(O)n3ccccc3nc2=O)cc1 1776111346 QHPRTTYIVLKWPC-HXUWFJFHSA-N 487.516 1.872 0 50 JDAA COC[C@@H](O)Cc1cn(CC[C@@H]2CCCN(C(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)O)CC2)nn1 1875338225 QDETYAVQUPOXNH-KVPLUYHFSA-N 483.610 1.121 0 50 JDAA CC(C)(C(=O)O)c1ccc(NC(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325897284 TUGYESXREARDDB-QGZVFWFLSA-N 492.488 1.501 0 50 JDAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc(O)cc2)C3=O)cc1 2199633 PZHRLBFUDSFALY-UHFFFAOYSA-N 466.427 1.864 0 50 JDAA COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2ccc(OC)cc2n(C)c1=O 217727543 LKFFHBBNKAPRGD-SFHVURJKSA-N 484.505 1.733 0 50 JDAA biogenic COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)c1 226884687 QNECBBMBNLEURK-XYJFISCASA-N 482.470 1.665 0 50 JDAA C[C@@H]1C[C@H](NS(=O)(=O)c2cc(C(F)(F)F)cnc2N2CC3(CN(C)C(=O)C3(F)F)C2)CCO1 2325823114 FOXFEVLRXYFQLF-DGCLKSJQSA-N 498.474 1.860 0 50 JDAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)NCc3ccc(N4CCCC4=O)cc3)C2=O)C(=O)N1 2325899180 RTJWXCFRCREQRK-LJQANCHMSA-N 496.545 1.053 0 50 JDAA Cc1cccc(-n2c(N)cc(=O)nc2S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 2840988 SMSZGGBYMAKOEG-ZDUSSCGKSA-N 459.553 1.890 0 50 JDAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCC(C(N)=O)(N2CCCCC2)CC1 9293714 STXOTRROGSLHOA-UHFFFAOYSA-N 464.588 1.993 0 50 JDAA NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccccc12 143934784 CWZUTHDJLNZLCM-DFBGVHRSSA-N 483.326 1.921 0 50 JDAA CC(C)(C)c1nc[nH]c1S(=O)(=O)NCc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 2325874466 NOUZWWUPNBNDAF-HNNXBMFYSA-N 456.590 1.643 0 50 JDAA CC1(C)C[C@H](NC(=O)c2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)C(C)(C)O1 2325898481 GSRIWJSATUSTSI-MSOLQXFVSA-N 480.525 1.104 0 50 JDAA COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)[C@]1(Cc2ccccc2)CCN(C)C1=O 1875359939 UIKGHRLVUOPRGH-VWLOTQADSA-N 467.522 1.693 0 50 JDAA O=C(NCCO)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I 2832472 BKPWWUHNWAEICE-OQLLNIDSSA-N 480.258 1.899 0 50 JDAA COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)ccc1OC(F)F 13960356 VHNXSBXDGZUPNF-UHFFFAOYSA-N 473.502 1.284 0 50 JDAA Cc1nc(C)c(CC(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccn3)C2)s1 14740712 HZKMZJNYIYYGSX-UHFFFAOYSA-N 480.594 2.000 0 50 JDAA COc1ccc2occ([C@H](CC(N)=O)c3oc(CN4CCOCC4)cc(=O)c3O)c(=O)c2c1 253411845 PEPIVKFOBSEFOV-HNNXBMFYSA-N 456.451 1.300 0 50 JDAA biogenic O=C1CC[C@H](N2Cc3ccc(-n4cc(CCCOc5cccnc5F)nn4)cc3C2=O)C(=O)N1 1875355430 KIJLIWPHCJGDSM-SFHVURJKSA-N 464.457 1.574 0 50 JDAA O=C1NCc2c1cccc2C(=O)N1CCc2ccccc2[C@H]1CNC(=O)[C@@H](O)c1cccnc1 1875359975 VDGASEOSMAKXNN-PKTZIBPZSA-N 456.502 1.914 0 50 JDAA O=C1NC(=O)[C@@H](CC(=O)N2CCCC[C@H](N=c3[nH]c(-c4cccnc4)nc4ccccc34)C2)N1 1875361685 YYBSLSKXAWZFRD-QFBILLFUSA-N 459.510 1.505 0 50 JDAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(I)cc2Cl)n(C)c1=O 16606137 BZKSLFHLMRWPCZ-UHFFFAOYSA-N 473.658 1.330 0 50 JDAA CC[C@H](O)C1CCN(C(=O)C[C@]2(c3cccc(OC)c3)CC(=O)N(CCN(C)C)C2=O)CC1 299766866 GLCRRGISABXGHA-SQJMNOBHSA-N 459.587 1.653 0 50 JDAA NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc(-c4nc(=O)o[nH]4)c3)CC2)cc1 2325776686 LNKRSRMUYCRHPJ-UHFFFAOYSA-N 471.495 1.168 0 50 JDAA CCN(CC)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 13371449 DYLUSPORMAGFQG-HXUWFJFHSA-N 465.597 1.619 0 50 JDAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 38530795 IFSAPMRJHAVHJV-UHFFFAOYSA-N 457.478 1.843 0 50 JDAA CSCC[C@H]1NC(=O)c2cc(NC(=O)Cn3cnc4ccccc4c3=O)ccc2NC1=O 206256725 UKAJSAHMAYULSO-GOSISDBHSA-N 451.508 1.839 0 50 JDAA Cc1ccc(-c2nc(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c3oc(-c4ccc(C)cc4)nc3n2)cc1 1775976418 MCJAUEMKAKRQBW-XSDIEEQYSA-N 494.548 1.441 0 50 JDAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)[C@@H](C)n3cncn3)C2)c1 14741332 JNKAGCMGANGUCL-XMSQKQJNSA-N 464.526 1.699 0 50 JDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NC1CCCC1)c(=O)n2-c1cccc(OC)c1 20345017 YMVLPLIFGVSTNF-UHFFFAOYSA-N 466.494 1.710 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 247945461 OQPHBVQNRYPHAD-UJMXGEILSA-N 457.863 1.375 0 50 JDAA Cc1ccc2cc1OCCn1cc(nn1)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC2=O 952855997 AAHXNEKMVOBJQU-UTKZUKDTSA-N 482.585 1.869 0 50 JDAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3cnn(C(C)C)c3)C[C@@H]1NC2=O 952865932 YBHOAYBLNQOXAK-UGKGYDQZSA-N 495.540 1.296 0 50 JDAA C[C@@H](CNC(=O)Cn1cc(Br)ccc1=O)n1cc(C2(O)CCC(F)(F)CC2)nn1 2325822144 GAXUAIHMNGNABH-LBPRGKRZSA-N 474.306 1.977 0 50 JDAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(C(=O)c2cn4ccsc4n2)CC3)CCN1 14540275 OHOIRSJBDJHUEF-UHFFFAOYSA-N 489.561 1.411 0 50 JDAA O=C(O)c1coc(Cn2cc(CN3CCC[C@H]3C(=O)NCCCOc3cccc(F)c3)nn2)n1 1875356372 UUBYIVOFXXGUIV-IBGZPJMESA-N 472.477 1.701 0 50 JDAA C[C@@H](NC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(F)(F)F 2325898169 VUJOZWSDKWTQAT-BXUZGUMPSA-N 483.447 1.530 0 50 JDAA COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(Br)cc1 8748232 YVMOYPSVKZMPBP-CQSZACIVSA-N 452.257 1.779 0 50 JDAA COCc1cc(CN2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)ccc1OC 14755600 LYEUNIFYIMVHMW-FCHUYYIVSA-N 453.539 1.570 0 50 JDAA CC(C)[C@H](OC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1)C(=O)N1CCC[C@H](C(N)=O)C1 913363094 MLNFRNKFPJJBLQ-UWJYYQICSA-N 479.599 1.352 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)Cc1cn3ccsc3n1)CCCC(=O)NCCO2 1857706367 HFDZPSNOHBSACE-UHFFFAOYSA-N 469.567 1.794 0 50 JDAA COC[C@@H](O)Cc1cn(CC[C@H]2CCCN(C(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)O)CC2)nn1 1875338226 QDETYAVQUPOXNH-QGZVKYPTSA-N 483.610 1.121 0 50 JDAA CC(=O)N1CSC[C@H]1C(=O)N1CC=C[C@H](NC(=O)[C@@H](O)c2ccc(F)cc2Br)C1 2325877642 WFPXAVCNIDXMTK-JQFCIGGWSA-N 486.363 1.426 0 50 JDAA CCc1cc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc[nH]1 2325897970 OFRFXXZHTXUUNT-IBGZPJMESA-N 492.536 1.481 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629963 COQYIUCMMOAVPQ-INIZCTEOSA-N 457.531 1.263 0 50 JDAA COc1ccc(OC)c(CN2CCc3nnc([C@@H](C)NC(=O)C4CCN(C)CC4)n3CC2)c1 11880294 WWPIOASORNZAEA-QGZVFWFLSA-N 456.591 1.873 0 50 JDAA O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]42)cc1 239432797 WMJXRVALCBVCSF-RKGSWTEASA-N 486.436 1.810 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)[C@H]1CCn3nccc3C1)CCCC(=O)NCCO2 1857706587 MLXKHPRFSHNONE-SFHVURJKSA-N 453.543 1.301 0 50 JDAA CC(C)(C)OC(=O)N[C@H](CCF)C(=O)NCc1cn(CCNC(=O)NCc2ccccc2)nn1 1875337748 DWYTXHWNOKXGIU-GOSISDBHSA-N 477.541 1.647 0 50 JDAA C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N[C@H](C)CCc1ccccc1 1875390187 QIIPVUKHEQPGDR-SOLBZPMBSA-N 463.556 1.221 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1csc(-c3ncccn3)n1)CCCNC2=O 1857706916 BMEVMVNSDQTXPJ-UHFFFAOYSA-N 496.549 1.380 0 50 JDAA COc1ccc(O[C@H](C)C(=O)NCc2ccc(C(=O)NCc3cn(C4(C(=O)O)CC4)nn3)cc2)cc1 1875355463 KVYIHLHBTJEPMW-MRXNPFEDSA-N 493.520 1.874 0 50 JDAA CN1CC[C@@H](C(=O)N2CC3(CCOCC3)C[C@H]2CNC(=O)c2cncc3[nH]ccc23)CC1=O 1875361519 UCQZQVMTQJWLBO-SJORKVTESA-N 453.543 1.559 0 50 JDAA CCc1cc(NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n2ncnc2n1 2325897289 TXBADYRGNZVLMB-KRWDZBQOSA-N 490.524 1.392 0 50 JDAA CC(C)[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 1100561 CTUFNKONUQFRNU-HXUWFJFHSA-N 471.535 1.967 0 50 JDAA CCOC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 9692329 MQYDAIUWXIRFHD-UHFFFAOYSA-N 453.543 1.452 0 50 JDAA Cc1nc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)cs1 14533903 JPZJYYAPZWJQFG-HXUWFJFHSA-N 454.556 1.579 0 50 JDAA Cc1nc(C)c(C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3ccncc3)C2)s1 14542446 DTIVNCFJVHVPGE-LJQANCHMSA-N 454.556 1.958 0 50 JDAA COc1cccc([C@@]2(CC(=O)N(C)CCCN3CCCCC3)CC(=O)N(CCN(C)C)C2=O)c1 14882755 YKHSSVZIJOBVMB-AREMUKBSSA-N 472.630 1.978 0 50 JDAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(NC(C)=O)cc2)CC3)o1 14888705 PKRIIIYNCSCZQF-UHFFFAOYSA-N 452.515 1.964 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(NCc1cccnc1)n2C[C@@H](O)COc1ccc(Cl)cc1 170624462 FVAXTBIOVIBZLN-OAHLLOKOSA-N 456.890 1.524 0 50 JDAA Cc1ccc(-c2nc(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c3oc(-c4ccc(C)cc4)nc3n2)cc1 1775976407 MCJAUEMKAKRQBW-JSXRDJHFSA-N 494.548 1.441 0 50 JDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)c1cc(-c2ccccn2)[nH]n1 1857709467 ZDFISYLYIXXFCC-DLBZAZTESA-N 492.511 1.913 0 50 JDAA NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCCc2ccc(F)cc21 1875330759 ZHJKFAGPYQFYKN-RTBURBONSA-N 491.541 1.703 0 50 JDAA O=C1CC[C@H](N2Cc3c(C(=O)Nc4ccc(OC5CCNCC5)cc4)cccc3C2=O)C(=O)N1 2325895675 GLWNPHFJEDYKQQ-NRFANRHFSA-N 462.506 1.831 0 50 JDAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4nn(C)cc4Cl)[C@@H]3SC2)s1 2739501 YBLLSUDFFKHEQK-YGRLFVJLSA-N 486.988 1.378 0 50 JDAA COc1ccccc1CN1C(=O)N[C@H](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 206256334 MQBCKUJCGFZIMN-BPQIPLTHSA-N 450.495 1.313 0 50 JDAA O=C(C[C@@H]1NC(=O)N(Cc2ccc(Cl)cc2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225419723 TZUFJNBPRXSFBS-RYRKJORJSA-N 454.914 1.958 0 50 JDAA biogenic CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H]1O 239203224 RZPAKFUAFGMUPI-CPCSNHGISA-N 687.868 1.909 0 50 JDAA biogenic Cc1c(C)[n+]([O-])c([C@H](c2ccc(OC(F)(F)F)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C 409415387 DURAOFRPNXEIEN-CQSZACIVSA-N 454.405 1.972 0 50 JDAA NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)c3cc(N4CCNC4=O)ccc3F)c2)C1 1465001014 QESCXANYTANHTD-SFHVURJKSA-N 453.518 1.983 0 50 JDAA O=C1NCCCN(C(=O)c2cn[nH]c2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2100533594 ACEIAXAWRPYCFA-JVFUWBCBSA-N 462.554 1.488 0 50 JDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)N4C[C@@H](C(=O)O)[C@H](c5ccccc5)C4)cc3C2=O)C(=O)N1 2325895450 AKLWROFLHUMCHX-XUVXKRRUSA-N 461.474 1.388 0 50 JDAA NCC1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)CC1 2325896730 FGGLZHOUDKZMPY-OAQYLSRUSA-N 460.534 1.580 0 50 JDAA CN(C)c1cccnc1C(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897180 QLLNBEYDWMJJAY-SFHVURJKSA-N 492.536 1.171 0 50 JDAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)NCc3ccc(N4CCCC4=O)cc3)C2=O)C(=O)N1 2325899179 RTJWXCFRCREQRK-IBGZPJMESA-N 496.545 1.053 0 50 JDAA O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19791053 QZXBVQJCTZSJLH-UHFFFAOYSA-N 496.523 1.876 0 50 JDAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 252693650 FIUVZNZTZNDYCW-DNCCFGNJSA-N 485.578 1.893 0 50 JDAA biogenic CC(C)(C(=O)O)n1cc(CO[C@H]2CCCN(C(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)nn1 1875357158 ZZUWYKPTYPFKLW-SFHVURJKSA-N 484.488 1.604 0 50 JDAA COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 899594 DNOQGVQVSWJHJM-UHFFFAOYSA-N 453.542 1.349 0 50 JDAA CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1OC(=O)CCC 11616172 CJGYSWNGNKCJSB-OEAXYECKSA-N 469.391 1.690 0 50 JDAA biogenic,in-vitro CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OC[C@@H]3CC(=O)N(C)C3)cc(=O)n2CC1 20454964 HVTBROLNBOVXJM-GOSISDBHSA-N 483.565 1.949 0 50 JDAA C[C@]1(C2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20599024 XTYRESQHJARLMS-HSZRJFAPSA-N 464.513 1.389 0 50 JDAA Cc1c(C(=O)N2CCCNC(=O)c3ncccc3OCCNC(=O)CCC2)cnn1-c1ccccn1 1857705138 UPRUEAXRSSKKJO-UHFFFAOYSA-N 491.552 1.522 0 50 JDAA CCC(COC(=O)CC[N@]1C[C@@H]1C)(COC(=O)CC[N@]1C[C@@H]1C)COC(=O)CC[N@]1C[C@@H]1C 1857775982 YKEGOEUSKXVSPN-YQKQLMBYSA-N 467.607 1.295 0 50 JDAA Cc1ccnc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325897730 GDWRIZLTEZPWDP-QGZVFWFLSA-N 478.509 1.805 0 50 JDAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O 912596 DSUWHOWCJSAOTN-MRXNPFEDSA-N 467.569 1.501 0 50 JDAA Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 2807947 KKYMZYGIDBFTEJ-GOSISDBHSA-N 456.572 1.940 0 50 JDAA Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)cc5C(=O)O)c(=O)c4cc3c2=O)c(C(=O)O)c1 3142999 DHJSYSJMEQNPKH-UHFFFAOYSA-N 484.420 1.904 0 50 JDAA CCS(=O)(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CSCCS2)CC1 1297746215 DRUMPZANCAXZDN-MRXNPFEDSA-N 488.705 1.271 0 50 JDAA O=C1CCCN(C(=O)c2cn(-c3ccccc3)nn2)CCCNC(=O)c2ncccc2OCCN1 1857700606 XFIGAARDZKVOBA-UHFFFAOYSA-N 477.525 1.213 0 50 JDAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)Cn2nc3ccccc3n2)CCCN1 1875240377 BRPJDCNSBUOSRB-HXUWFJFHSA-N 462.554 1.850 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(CO)o2)CC(=O)N(Cc2ccc(OC)cc2)C1 14535550 YYNUYITUJYBEIW-QHCPKHFHSA-N 473.570 1.879 0 50 JDAA COCCN1C(=O)C[C@](CC(=O)N2CCN(c3nc(C)cnc3C)CC2)(c2ccccc2F)C1=O 14888805 VXFYZWNEZHJSRU-RUZDIDTESA-N 483.544 1.615 0 50 JDAA COc1ccccc1OCCN1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 253413848 VVKTVDMCUFOPGR-IBGZPJMESA-N 452.511 1.359 0 50 JDAA biogenic CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)CC[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O 409414655 NTTWRAAMPRYYDG-VQTJNVASSA-N 450.495 1.600 0 50 JDAA O=C(O)c1ccc(CN2C(=O)C[C@@H](N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1 2325879955 NOMAKZZBNGDITM-HXUWFJFHSA-N 489.525 1.548 0 50 JDAA NCC1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325896118 RNYPLZLEEBVRNK-NRFANRHFSA-N 460.534 1.580 0 50 JDAA Cn1ncc2ncnc(NCCCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)c21 2325896797 HEPJDYYWMGELBS-INIZCTEOSA-N 476.497 1.069 0 50 JDAA CC1(C)Cc2cc(S(=O)(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)ccc2O1 2325897328 UQFBHGBYIAPYIC-SFHVURJKSA-N 469.519 1.962 0 50 JDAA O=C(Cn1c(=O)nc(O)c2ccccc21)N1CCC[C@@H](S(=O)(=O)N2CCc3ccccc32)C1 2325826308 XSQQIIIASRLTIF-QGZVFWFLSA-N 468.535 1.486 0 50 JDAA COc1cc(OC)c(OC)cc1CN1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1 12328887 OVZIAZLZLCBVMX-HXUWFJFHSA-N 467.592 1.609 0 50 JDAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 54313845 RAIAKNRXVHCOCM-OAQYLSRUSA-N 453.518 1.304 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@@H](C)[C@@H]4[C@]34C=C[C@H]2O4)CC1 257372965 XOYYBFLPFJVFEL-TZKQONBOSA-N 483.521 1.381 0 50 JDAA biogenic COC(=O)NCCN(C(=O)CC12CC(C1)C2)[C@@H](C(=O)NC1CC(C(=O)OC)C1)c1cnn(C)c1C 2325839130 JURFDVRKUPSIRS-XOQVKLMPSA-N 489.573 1.212 0 50 JDAA C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO 35850526 QZECRCLSIGFCIO-BXUZGUMPSA-N 476.527 1.530 0 50 JDAA CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O 36380868 SOZONDBMOYWSRW-QANKJYHBSA-N 480.949 1.216 0 50 JDAA in-vitro O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(CC2CCOCC2)CC1 253427879 OKLKNCGMCQQUAR-IBGZPJMESA-N 472.007 1.300 0 50 JDAA CC(=O)N[C@H](C(=O)N1CCC([C@@]2(C)NC(=O)N(C3Cc4ccccc4C3)C2=O)CC1)C(C)C 299755868 AAWKTEAWQVZCQM-SQJMNOBHSA-N 454.571 1.864 0 50 JDAA COc1ccccc1CN1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2nonc2C)CC3)CC1 299767044 BGHVUUWSXYOGJE-IBGZPJMESA-N 453.543 1.973 0 50 JDAA CN(Cc1ccc(C(F)(F)F)cc1)c1nnc([C@@H]2CCC(=O)N2)n1CCC[C@@H]1NC(=O)NC1=O 1314726858 NGSVZVQINSFQFL-GJZGRUSLSA-N 479.463 1.873 0 50 JDAA CCO[C@@H]1C[C@@H]2CN(C(=O)c3ccc4c(c3)S(=O)(=O)N=C3N=CNN34)Cc3cccnc3N2C1 2325757714 WRKFVOORZZKBHC-IAGOWNOFSA-N 481.538 1.133 0 50 JDAA CCOC(=O)c1cnn(C[C@@H](O)CN[C@@H](CO)c2cccc(I)c2)c1 2325860489 JSBKYBXENYFTFT-HOTGVXAUSA-N 459.284 1.349 0 50 JDAA O=C(CCS(=O)(=O)Cc1ccc[n+]([O-])c1)N1CCC[C@H](c2n[nH]c(-c3ccccc3)n2)C1 2325872910 RMCIERKYZWIBIL-IBGZPJMESA-N 455.540 1.816 0 50 JDAA COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NC[C@@H]3CCCO3)c2cc1OC 4111048 FZFIJQFXTLVJCK-KRWDZBQOSA-N 453.495 1.524 0 50 JDAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)Cn3cncn3)CC2=O)cc1 14753404 IGDHTSQTDGKIQH-NRFANRHFSA-N 467.501 1.882 0 50 JDAA COC(=O)c1cn([C@@H](CCSC)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc2c(=O)[nH]nc1-2 263586311 SMXKNDKSOHHRPN-VCBZYWHSSA-N 497.577 1.565 0 50 JDAA biogenic CCC(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2ccc(cc2OC)C(=O)NCCC1 952856431 HOKKJRREYMHOMS-KRWDZBQOSA-N 476.574 1.189 0 50 JDAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cnc3ccccn3c2=O)CCCN1 1875240424 CPUIRMQYWVBXQL-FQEVSTJZSA-N 475.549 1.727 0 50 JDAA CC1(C)CC[C@H](n2cc(Cn3cccc3C(=O)O)nn2)CN1C(=O)C1=NN(C2CC2)C(=O)CC1 1875355271 FSKQWEZKCQRPEZ-KRWDZBQOSA-N 467.530 1.909 0 50 JDAA O=C(NC1=N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1)c1ccc(-c2ccccc2C(F)(F)F)o1 1875365521 PNGOBQYGCJPHSN-JLHDYFKBSA-N 458.414 1.606 0 50 JDAA O=C(NC1(CNC(=O)[C@H]2CN(Cc3ccccc3)CCO2)CCC1)c1cn(CC2CC2)nn1 2325827992 VXEAKHZZIQMFRN-OAQYLSRUSA-N 452.559 1.358 0 50 JDAA Cc1c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 1062763 BFTFMDKOIZXGQX-UHFFFAOYSA-N 458.496 1.618 0 50 JDAA CCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 2965265 QMTFBVNXRXWTQT-SFHVURJKSA-N 478.571 1.544 0 50 JDAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1)C[C@H]1CCC(=O)N1 12162530 HBUBHJHFCHYVRN-JOCHJYFZSA-N 494.592 1.963 0 50 JDAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)C2)cn1 20045267 OVTVJNSQXYZFGM-SFHVURJKSA-N 466.007 1.819 0 50 JDAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl 95100172 PXHDHSBLWBPJKJ-OAQYLSRUSA-N 469.973 1.818 0 50 JDAA COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1 245256373 PVGNDPBTWWLNIV-VWUIQGKGSA-N 489.488 1.636 0 50 JDAA 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1875334671 YMLMMHSEYDIYCY-OALUTQOASA-N 453.543 1.299 0 50 JDAA CN(C)C(=O)CN1CCN(C(=O)[C@H]2CC(=O)c3sc(NC(=O)c4cccc(F)c4)nc3C2)CC1 299768354 ITUYRPMSFGWTKG-OAHLLOKOSA-N 487.557 1.512 0 50 JDAA COC(=O)[C@H](C)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751800 IKPNEDWDRDUMDS-LBPRGKRZSA-N 455.419 1.993 0 50 JDAA CCN1CC(=O)N[C@H]2CN(C(=O)CCN)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952857348 PGMHRDIDMAELJY-ZEQRLZLVSA-N 494.592 1.835 0 50 JDAA CC(C)c1nccn1CC(=O)N1CCC[C@H]1C(=O)N1CCC(NC(=O)c2n[nH]c3c2CCC3)CC1 2325843081 TVDYVPIVHAKDFK-FQEVSTJZSA-N 481.601 1.630 0 50 JDAA O=C1CC[C@H](N2Cc3ccc(NC(=O)C4CCN(C(=O)N5CCCC5)CC4)cc3C2=O)C(=O)N1 2325896126 RRAVSQUUEQMUIK-IBGZPJMESA-N 467.526 1.314 0 50 JDAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)Cc1cccc(C)c1)CC2 12281614 LWRWHGULNNCAHB-UHFFFAOYSA-N 479.537 1.756 0 50 JDAA COc1cccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)c1 12445529 KAUIRZUMGNBDFM-UHFFFAOYSA-N 465.510 1.677 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)CN2C(=O)c4ccccc4C2=O)CC3)CC1 14983839 NLWAADCUBGREQT-LJQANCHMSA-N 482.537 1.212 0 50 JDAA CCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100578389 QMTFBVNXRXWTQT-GOSISDBHSA-N 478.571 1.544 0 50 JDAA CN(C)CCNC(=O)Cn1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cn1 1875327822 MIGFSVKGLNRCNM-UHFFFAOYSA-N 482.994 1.251 0 50 JDAA CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)CC1 9225863 VTCCQYHGMUAKHL-UHFFFAOYSA-N 453.561 1.705 0 50 JDAA CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)C[C@H](O)C[C@@H]5OC(C)(C)OC[C@@]54[C@H]3[C@H](O)C[C@@]12C 257350650 YYQHRUMBJYAHKE-LWBNNGMZSA-N 468.587 1.511 0 50 JDAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)[C@@H]1CC13CCCC3)CC2 299769228 MQVWHKRXVBFPOO-SFHVURJKSA-N 473.570 1.311 0 50 JDAA CC(=O)N1C[C@H](C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)Oc2ccccc21 733654447 UHVUEVZCFYIEPQ-FGZHOGPDSA-N 451.479 1.454 0 50 JDAA COC(=O)c1cc2ccccc2n1Cc1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 1875356406 VBSNXGQLCVYBDA-NRFANRHFSA-N 498.499 1.818 0 50 JDAA Cc1nn(C(C)C)cc1S(=O)(=O)NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325887099 UPZRENWOVKUSCU-QGZVFWFLSA-N 459.528 1.012 0 50 JDAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCC[C@@H](C(N)=O)C3)c2n1C 11789826 MSIRTQIPGJYNHL-CQSZACIVSA-N 464.592 1.328 0 50 JDAA O=C(CCn1cncn1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 11868499 VMVWSJXTMTVMFK-DEOSSOPVSA-N 468.533 1.989 0 50 JDAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)CCc2ccncc2)CC1=O 14752964 RNAYUIBZXNXKFC-JOCHJYFZSA-N 469.538 1.842 0 50 JDAA CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@H]1c1c(O)n(C)c(=O)n(C)c1=O 252695067 UKLCINOAQAXOCP-UFJUSHSZSA-N 464.566 1.080 0 50 JDAA biogenic Cc1ccc2c(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCc1cn(nn1)CCO2 952857697 LPYIFWLIOOGHIV-GOSISDBHSA-N 454.531 1.089 0 50 JDAA COc1cc(S(=O)(=O)N[C@H](C)[C@@H](O)c2cccc(F)c2)cnc1N1CC(N2CCC(O)CC2)C1 2325823061 DEEHQNRITMEQSD-IVZQSRNASA-N 494.589 1.275 0 50 JDAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(OCCO)cc2)CC3)o1 12150039 WKEBOJUMOAWNTF-UHFFFAOYSA-N 455.515 1.377 0 50 JDAA CN(C)c1nc(N)nc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)n1 12427900 FIDWWISLIMTMCE-UHFFFAOYSA-N 487.977 1.261 0 50 JDAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)c(OCC(N)=O)c(OC)c1 20406736 BEBDUZZHCSLCCU-UHFFFAOYSA-N 483.315 1.903 0 50 JDAA NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 95531940 XYLZCSJZVLPOLG-QGZVFWFLSA-N 463.376 1.887 0 50 JDAA COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 238950850 ZYSOJQMXEAXESM-FRFIBFDMSA-N 457.533 1.478 0 50 JDAA Cn1c(=O)c2cc(S(=O)(=O)N3CC(C)(C)[C@@H]3c3nccn3CC3CC3)cnc2n(C)c1=O 1875343814 VOAACDJSZJTZET-INIZCTEOSA-N 458.544 1.011 0 50 JDAA O=C(NC[C@@H]1CN(C(=O)c2cnn3c2CCCC3)Cc2ccccc21)c1nc2ncccn2n1 1875358555 AENGOJXYLYXTOC-QGZVFWFLSA-N 456.510 1.827 0 50 JDAA COc1cc(C(c2c(O)[nH]c(=S)[nH]c2=O)c2c(O)[nH]c(=S)[nH]c2=O)cc(OC)c1OC 13452495 BAOQMIPHLVPZPN-UHFFFAOYSA-N 466.497 1.796 0 50 JDAA Cn1nccc1C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14742874 FXWAYQBLYWWEOG-UHFFFAOYSA-N 462.554 1.920 0 50 JDAA CC(C)[C@H](OC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1)C(=O)N1CCC[C@@H](C(N)=O)C1 913363093 MLNFRNKFPJJBLQ-UTKZUKDTSA-N 479.599 1.352 0 50 JDAA O=C(O)c1cncc(-n2cc(CNC(=O)C3CCN(C(=O)c4cncc(F)c4)CC3)nn2)c1 1875324934 OTGZEKRSMVTTIX-UHFFFAOYSA-N 453.434 1.063 0 50 JDAA COc1ccccc1Cn1cc(C[C@@]2(C(=O)O)CCCN2C(=O)CCc2ncc(C)[nH]2)nn1 1875356026 RIWVOFUOSPDFJZ-HSZRJFAPSA-N 452.515 1.988 0 50 JDAA COc1cc(S(=O)(=O)N[C@@H](C)[C@H](O)c2cccc(F)c2)cnc1N1CC(N2CCC(O)CC2)C1 2325823062 DEEHQNRITMEQSD-NYHFZMIOSA-N 494.589 1.275 0 50 JDAA NC(=O)c1ncn2c1NC(=O)[C@H](CC(=O)N1CCC[C@@H](CNC(=O)Nc3ccc(F)cc3)C1)C2 2325879342 RAJCLPPRYCEZHR-UONOGXRCSA-N 471.493 1.140 0 50 JDAA COC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cnn(C)c1C 13959698 NGCGPGKBUHNOSL-CYEGBWLXSA-N 498.561 1.476 0 50 JDAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)[C@H]1CC(=O)N(CCOC)C1)CC2 14538667 NVPNGYRAMCRIMH-SFHVURJKSA-N 484.553 1.496 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc(C)cc1)CC2 14960376 QCOAGSMHTNEUGI-IBGZPJMESA-N 453.539 1.859 0 50 JDAA NC(=O)CNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 25691373 GLYDXQWFLWDSOL-HXUWFJFHSA-N 470.526 1.980 0 50 JDAA CC[C@H](C)[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)n1cc(C(=O)OC)c2n[nH]c(=O)c-2c1 263585750 MAOLXOUQLWUQFC-CPBBTPEFSA-N 479.537 1.858 0 50 JDAA biogenic O=C(c1ccc(S(=O)(=O)N=c2cc[nH]cc2)cc1)N1CCN(CCc2ccncc2)CC1 1169666736 QMDAPKNSUXSGLZ-UHFFFAOYSA-N 451.552 1.700 0 50 JDAA O=C(NCCOc1ccc(I)cc1)C(=O)N1CCN2CCCC[C@H]2C1 2325863072 ULDMBODCKUDNPF-HNNXBMFYSA-N 457.312 1.483 0 50 JDAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC[C@@H](O)CO)cnc2n1CCc1ccccc1 14540308 DNUUTYNQVQNWJB-IEBWSBKVSA-N 482.537 1.806 0 50 JDAA Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1 247889873 UZATZYOZCXYBHH-UWJYYQICSA-N 484.578 1.763 0 50 JDAA COC(=O)c1c(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)[nH]c(C(C)=O)c1C 497840061 WOCIKWISNQWMCH-UHFFFAOYSA-N 483.568 1.254 0 50 JDAA CC[C@H](C)[C@@H](C(=O)N1CCC[C@H](n2cc(CCNC(N)=O)nn2)C1)N1C(=O)c2ccccc2C1=O 2325849065 BZMILWHUNBOJOG-KNBMTAEXSA-N 481.557 1.363 0 50 JDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2-c1ccccc1OC 20275130 PQBBYDLTJKWSPT-UHFFFAOYSA-N 480.521 1.552 0 50 JDAA C[C@H](N(C)C(=O)c1cc(S(=O)(=O)NC(=O)[C@@H]2CCOCC2(C)C)co1)C1(S(C)(=O)=O)CC1 1875342543 VVDLMRHHZATRQJ-ZFWWWQNUSA-N 490.600 1.185 0 50 JDAA Nc1cc(F)ccc1OCc1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 1875356342 ULNBSVABEPHXSL-SFHVURJKSA-N 450.430 1.329 0 50 JDAA COc1cc(CN2CCc3c(c(C(=O)NCCCN4CCOCC4)nn3C)C2)cc2c1OCO2 14536582 CKAFGBNKGHRSJK-UHFFFAOYSA-N 471.558 1.168 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cccnc2OC)C1 14538194 NXQQILXCDHUWFV-NRFANRHFSA-N 482.581 1.871 0 50 JDAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)[C@@H](C)N1CCOCC1)CC2 14741326 CSJALFNABSKSMG-QGZVFWFLSA-N 456.543 1.722 0 50 JDAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)C1(c3ccccc3)CC1)CC2 14951465 KZGAICSHBRCONK-GOSISDBHSA-N 493.560 1.609 0 50 JDAA COc1ccc(C(=O)NCCn2cc(C(=O)NCc3ccc(F)cc3)nn2)c(OC)c1OC 14996843 ZZCGEGGIMPNNFG-UHFFFAOYSA-N 457.462 1.803 0 50 JDAA CCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 248121646 SELFMECKQZVAPJ-IFOBJOEFSA-N 461.518 1.979 0 50 JDAA CN(C)CC(=O)N1CC[C@]23C(=O)N(CC(=O)NCCCOc4cccc(c4)[C@H]12)c1ccccc13 952857136 KZEUIZBVXWDCAV-AZGAKELHSA-N 462.550 1.705 0 50 JDAA O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 2827699 LJKPUUFMJNSOKT-UHFFFAOYSA-N 490.607 1.720 0 50 JDAA CCOC(=O)N1CCN(C(=O)C[C@@]2(c3ccccc3OC)CC(=O)N(CCCOC)C2=O)CC1 11997840 VDUYKPPRFHBKJX-DEOSSOPVSA-N 475.542 1.419 0 50 JDAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CN3CCOC3=O)C2)c1 14537632 NQSFYLHKWCSSKS-QHCPKHFHSA-N 481.549 1.946 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)[C@H]1CC13CCCCC3)CC2 14966067 YZXQYSSGXCLECH-GOSISDBHSA-N 485.581 1.991 0 50 JDAA N=c1[nH]nc(CC(=O)N2C[C@@]34CCCC[C@@]3(C2)CN(C(=O)c2nc[nH]c3nccc2-3)C4)s1 1875329530 BDNFFKKLNWQEBA-NHCUHLMSSA-N 452.544 1.261 0 50 JDAA CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 16052538 BXFOFFBJRFZBQZ-QYWOHJEZSA-N 466.527 1.693 0 50 JDAA biogenic,in-vitro O=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 252694063 HUGRUTFDHAQGMM-ONJIFJTESA-N 464.566 1.331 0 50 JDAA biogenic NC(=O)CCN(C(=O)COC(=O)CNC(=O)c1cc2c(s1)CCCC2)c1ccc(F)cc1 726823592 IQCIVCHZPJDFHL-UHFFFAOYSA-N 461.515 1.948 0 50 JDAA CC(C)CC(=O)N1CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCC1 1704321884 HIYTWPMLDZUSMR-PGRDOPGGSA-N 483.613 1.875 0 50 JDAA COc1ccc([C@H](CC(=O)NCCNc2ncccn2)c2c(O)nc3ccccn3c2=O)cc1 2049512070 ZHSSVYFRZIILGP-SFHVURJKSA-N 460.494 1.949 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(C(=O)N2CCC[C@H](C(N)=O)C2)c1 14539284 BRNJSBZSENMUBF-SFHVURJKSA-N 486.594 1.821 0 50 JDAA CCOC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@@]34C=C[C@H]2O4)CC1 226871422 WLTWHPDJANMQMI-JSAFQYNZSA-N 454.479 1.503 0 50 JDAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2ccc(OCc3nccn3C)c(OC)c2)c1O 253623660 DSAJDVYASAWDBA-CYBMUJFWSA-N 456.455 1.608 0 50 JDAA COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1OC 8671747 HFTWMNUNOTUJAY-UHFFFAOYSA-N 461.540 1.568 0 50 JDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3ccc(C)cc3n2)c(OC)c1 11932707 BAEYCPABQTWUOX-HXUWFJFHSA-N 451.527 1.667 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)Cc2cscn2)C1 14532911 YNLXNJGBGUJVOU-NRFANRHFSA-N 472.611 1.853 0 50 JDAA Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H]2CO[C@@H](C)O2)n1 221542346 QYWPVXAIGJLAGJ-KGLIPLIRSA-N 450.473 1.522 0 50 JDAA NCC1(c2ccccc2)CCN(C(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325896029 PFLXYXJVBKSMQG-NRFANRHFSA-N 460.534 1.580 0 50 JDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCCCN2CCOCC2)c(F)c1 11816487 LKXKWJGXSBMDNT-NRFANRHFSA-N 450.555 1.144 0 50 JDAA COC(=O)c1ccc(C(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)CN(C)C)n3CC2)cc1 12055438 LYIMAYZUOZYALY-IBGZPJMESA-N 470.574 1.528 0 50 JDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1csc(C)n1)CC2 14538080 ZMAGHLWSCJOILQ-GOSISDBHSA-N 474.631 1.636 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 14741590 LTWANMLHTSBBDT-OAHLLOKOSA-N 450.586 1.948 0 50 JDAA CCN1C(=O)[C@H]2[C@@H](c3cccs3)N3[C@H]4C(=O)N(CC)C(=O)[C@H]4[C@@H](c4cccs4)N3[C@H]2C1=O 238937015 SVAQKVSUTSVFQJ-DWMDIXPDSA-N 470.576 1.885 0 50 JDAA Cc1ccsc1CC1(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O 263586514 VDRWUKBGVSLWJU-DLBZAZTESA-N 468.579 1.917 0 50 JDAA biogenic O=C1CC[C@@H](N2Cc3ccc(CNC(=O)Nc4cccnc4N4CCCC4)cc3C2=O)C(=O)N1 2325886611 CLMJELZTNOQTAM-LJQANCHMSA-N 462.510 1.765 0 50 JDAA Nc1cccc2oc(C(=O)N[C@H]3CCCN(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C3)cc12 2325899616 OGAKYMGDQVFCLC-HNNXBMFYSA-N 471.539 1.495 0 50 JDAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(I)cnn1C)CCC3 2774824 YOJOCUSYKDMFGZ-UHFFFAOYSA-N 455.281 1.977 0 50 JDAA CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 4197168 MCNDXHUCUBQXOS-IBGZPJMESA-N 451.570 1.277 0 50 JDAA COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1 9427165 DUXJNZORCIEGBG-UHFFFAOYSA-N 480.978 1.938 0 50 JDAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@@]3(C)O2)cc1 226169928 OVWDQTOGFDIBJM-IEGYKGNPSA-N 457.435 1.519 0 50 JDAA O=C1N[C@H]2CN(C(=O)CC3CCCCC3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952865162 OOAHEKCDZDBXEK-ICSRJNTNSA-N 454.531 1.562 0 50 JDAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)CN(C)C)CC(=O)N1CC2 1704316310 MEMYVDGTMXHDHK-HHHXNRCGSA-N 497.592 1.977 0 50 JDAA NC(=O)c1ccc(C(=O)NCc2ccccc2OCc2cn([C@H]3CCO[C@H](CC(=O)O)C3)nn2)nc1 1875355470 KYUHNYDVERPOOT-OALUTQOASA-N 494.508 1.476 0 50 JDAA C[C@@H](NCC1(c2ccc(-c3cn(C)nn3)cc2)CCOCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899735 ULBKFEDFAPXVIV-QGZVFWFLSA-N 498.609 1.795 0 50 JDAA Cn1cc(Cc2ccc(-c3cc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)n[nH]3)c(O)c2)nn1 2325899773 WMELRVVKQMXJRC-UHFFFAOYSA-N 453.484 1.401 0 50 JDAA Cc1cccc(-n2c(N)cc(=O)nc2S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 2840989 SMSZGGBYMAKOEG-CYBMUJFWSA-N 459.553 1.890 0 50 JDAA COc1cc(OC)c(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1 12035909 ICPBTIURSFBGRZ-HXUWFJFHSA-N 467.592 1.609 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2snnc2C)C1 14539520 NEKYYZFPNWZNJJ-IBGZPJMESA-N 473.599 1.627 0 50 JDAA O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 1857525035 BUAUQSRAMCNOPK-VLQCVTHLSA-N 479.279 1.401 0 50 JDAA CCCc1cc(CN(C)C(=O)COc2ccc(N3CCN(c4ccccn4)CC3)nn2)n[nH]1 11788161 HXXREZPDFHDQHM-UHFFFAOYSA-N 450.547 1.911 0 50 JDAA Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)c1cc3ccccc3o1)C2 14745855 AZIDWUXCHJNGLT-UHFFFAOYSA-N 451.527 1.817 0 50 JDAA CN(CC[C@H](O)c1cccs1)S(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325898884 BNQHIRVEVKAAHZ-CVEARBPZSA-N 477.564 1.253 0 50 JDAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)Cn3cnnn3)CC2=O)cc1 14746274 QDDSQLLVOIMOTQ-HXUWFJFHSA-N 468.489 1.277 0 50 JDAA COc1ccc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCC(=O)O)c(OC)c1 16676230 BWYZKTPSHXKUSS-PXNMLYILSA-N 474.466 1.701 0 50 JDAA NC(=O)CNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 25691377 GLYDXQWFLWDSOL-FQEVSTJZSA-N 470.526 1.980 0 50 JDAA C/C=C/c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1 245225730 ITTIPPGAZMQUQE-UVWOWURDSA-N 493.509 1.763 0 50 JDAA COc1ccc(-c2cc(C(=O)N[C@@H](CO)CCSC)nn2[C@@H]2CCS(=O)(=O)C2)cc1 252487536 HXKNITXLAFOQFY-HZPDHXFCSA-N 453.586 1.762 0 50 JDAA Cn1c(C(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cccc(c4)[C@@H]3C2)cc(=O)n(C)c1=O 1875240304 QFVUEELKHZXGIR-RBUKOAKNSA-N 490.516 1.253 0 50 JDAA COc1ccccc1C(=O)N[C@H](CCSC)C(=O)N1CC[C@H](N(C)Cc2cc(O)nc(=N)[nH]2)C1 1875326057 YYOHYNOPNJNFAM-FUHWJXTLSA-N 488.614 1.188 0 50 JDAA COc1ccc(F)cc1CN1CCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325886666 DSFUTFIFIHFVEK-NRFANRHFSA-N 494.523 1.553 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)c4ccn(C5CCC5)n4)cc3C2=O)C(=O)N1 2325895512 CBACFUJWLPBKLG-IBGZPJMESA-N 463.494 1.372 0 50 JDAA CC(=O)[C@@H](Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1 1113896 HDVCYGFIRPUSDM-QGZVFWFLSA-N 458.544 1.233 0 50 JDAA COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccc4)C(=O)C3)CC(=O)N(CCN(C)C)C2=O)c1 12283410 KBBOBEZHRJUOCE-HHHXNRCGSA-N 492.576 1.519 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1cc(F)cc(F)c1)CC2 23128491 PHDJWWYYVXEMJY-INIZCTEOSA-N 475.492 1.829 0 50 JDAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)cc1 226169921 OVWDQTOGFDIBJM-MBKAAHDRSA-N 457.435 1.519 0 50 JDAA CCCCN1C(=O)C[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)[C@@H]1c1ccc(OC)cc1 229565270 MTQCZIIFYJBLCH-RRPUWOKSSA-N 477.627 1.716 0 50 JDAA Cc1ccccc1-c1noc(CN2CCN(C(=O)NC[C@@H]([C@H]3CCOC3)N3CCOCC3)CC2)n1 390832632 JPCVLOJKHZJIAL-UNMCSNQZSA-N 484.601 1.610 0 50 JDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)c4ccc5c(c4)CCC5=O)cc3C2=O)C(=O)N1 2325895277 QPXFTEABPYDFSI-FQEVSTJZSA-N 473.485 1.579 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)NCc4cccc(-n5ccnc5)c4)cc3C2=O)C(=O)N1 2325897859 KTGVURYYHQTVDR-LJQANCHMSA-N 457.446 1.204 0 50 JDAA COc1ccccc1N(C[C@H](O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1 864202 GBSRSSHSJWMPNZ-MRXNPFEDSA-N 461.540 1.890 0 50 JDAA COCCNC(=O)c1cn(CCC(C)C)cc(C(=O)N[C@H](C(=O)OC)c2ccccc2)c1=O 12205236 FAFUMXVEJLJTTQ-FQEVSTJZSA-N 457.527 1.915 0 50 JDAA O=C1C[C@H](N2CCN([C@@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)C(=O)N1CCc1ccccc1 95482809 KQVQTKDJHRUHAP-PSWAGMNNSA-N 488.588 1.344 0 50 JDAA Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H]2CO[C@H](C)O2)n1 221542457 QYWPVXAIGJLAGJ-KBPBESRZSA-N 450.473 1.522 0 50 JDAA COc1ccc2c(c1)C(=O)N1CCO[C@@H](CCNC(=O)CCCc3cn(nn3)CCCO2)C1 1704330333 BIUVNPKOYKHSHS-IBGZPJMESA-N 457.531 1.439 0 50 JDAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(C(=O)c2cncs2)CC3)CCN1 14540459 JLINRVMPSBYERT-UHFFFAOYSA-N 478.578 1.743 0 50 JDAA COc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1OC 16213515 LZFSGFCTTWQGIC-UHFFFAOYSA-N 464.525 1.906 0 50 JDAA C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O 239025332 BKVMVOCMLZAROK-UBLBMGLWSA-N 562.623 1.308 0 50 JDAA NC(=O)C[C@H](c1cccnc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 253414432 XMFCRMUCPGWGBS-HHXXYDBFSA-N 462.506 1.529 0 50 JDAA biogenic Cc1c(C(=O)Nc2ccc(F)c(NC(=O)CCN3CCOCC3)c2)cnn1-c1ccc(O)nn1 1317919846 MHYKFIFHYKZXHW-UHFFFAOYSA-N 469.477 1.729 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNc4cnc(C(F)(F)F)cn4)cc3C2=O)C(=O)N1 2325895581 DOELIJYYSKCSRG-CQSZACIVSA-N 461.400 1.941 0 50 JDAA COc1cncc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325896303 VWIFFJWFGCQABK-SFHVURJKSA-N 465.466 1.246 0 50 JDAA CC(=O)Nc1ccc(C2(CN[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CCOCC2)cc1 2325899461 FOEOXUZSBVMXTR-MRXNPFEDSA-N 474.583 1.957 0 50 JDAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)Cn3cnnn3)C2)c1 14539418 FXPVLZDMSDMIFO-JOCHJYFZSA-N 464.526 1.181 0 50 JDAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)Cc1ccccc1F)CC2 19836576 FLIHLDQUQJLVEQ-UHFFFAOYSA-N 487.528 1.112 0 50 JDAA CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1cccs1)N1[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H](c3cccs3)N21 238937022 SVAQKVSUTSVFQJ-WEVKCVHISA-N 470.576 1.885 0 50 JDAA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)O 253487750 PMBTXCFVSKWSHR-PHBLROKMSA-N 491.581 1.525 0 50 JDAA COc1c2c(c(S(=O)(=O)N3CCN(c4ccccc4)CC3)c3c1C(=O)N(C)CC3)OCO2 263586530 VHTVVPUAVJHMKD-UHFFFAOYSA-N 459.524 1.563 0 50 JDAA biogenic CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)c2sccc2Cl)CCCNC1=O 1704319942 ZLRUORFAWAEFTR-CZUORRHYSA-N 456.996 1.789 0 50 JDAA COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)C4CCN(C)CC4)n3CC2)cc1OC 12036572 WWRWXJIJHOKRLX-QGZVFWFLSA-N 456.591 1.873 0 50 JDAA CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 12412562 HRIGAZQLFOAKGZ-LJQANCHMSA-N 460.487 1.361 0 50 JDAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2COc4ccccc4O2)CCO3)CC1 14991550 IYJQLKJLXUQAGC-XMMPIXPASA-N 451.523 1.912 0 50 JDAA COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2CC3=C[C@H]4C[C@H](C(=O)O)[C@@]3(O4)C2=O)cc1 239235351 VVFJANWTFGRUSZ-UWHHFBIGSA-N 489.488 1.780 0 50 JDAA C[C@@H](NCC1(c2cccc(-c3cn(C)nn3)c2)CCOCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899463 FPVGGCLQTWNGEY-QGZVFWFLSA-N 498.609 1.795 0 50 JDAA CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 12523689 ISTZKNBVXAHGLH-ZFWWWQNUSA-N 496.973 1.950 0 50 JDAA C[C@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20784660 WTBBPWDHRUYOBD-HSZRJFAPSA-N 462.978 1.764 0 50 JDAA CC(C)(C)NC(=O)CN1CCCN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1 248165811 OCKIPENWJGNINQ-NRFANRHFSA-N 478.659 1.125 0 50 JDAA CC[C@H]1[C@@H](c2c(O)n(C)c(=O)n(C)c2=O)N2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@H]1[C@@H]3[C@H]5O 252695068 UKLCINOAQAXOCP-VGGPBSJMSA-N 464.566 1.080 0 50 JDAA biogenic C[C@]1(c2cccc(CNS(=O)(=O)C[C@H]3CCC4(CCOCC4)CO3)c2)NC(=O)NC1=O 1186365760 AMRFAVGIHYJDFN-YLJYHZDGSA-N 451.545 1.136 0 50 JDAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848981333 DWFUJLNDNATWOD-OQEHDIDLSA-N 466.439 1.351 0 50 JDAA biogenic Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1ccc2ncnn2c1 1857709675 LJSPXPWXDRVGKZ-RBUKOAKNSA-N 462.510 1.340 0 50 JDAA CS(=O)(=O)c1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc1 2325887009 QEQXGEBWIPINDJ-GOSISDBHSA-N 470.507 1.173 0 50 JDAA COc1ccc([C@@H]2CN3C[C@H]2NC(=O)[C@]2(CCNC2)COCC=CCOCCCC3=O)cc1 2325894088 VZXIWGQOSHLTLY-FBLLAGFSSA-N 457.571 1.469 0 50 JDAA CN(CCCCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)Cc1cnn(C)c1 2325900325 UGJHOSSDJVSLTB-IBGZPJMESA-N 494.552 1.452 0 50 JDAA COC(=O)CN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12054794 FKTPFRNBGFOMEY-DEOSSOPVSA-N 453.495 1.569 0 50 JDAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cnsn1)C2 14749739 TXSNUFMAODAYBZ-UHFFFAOYSA-N 451.556 1.915 0 50 JDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)c1ccccc1C)CC2 14954570 BKJOXCKCBKHCIA-UHFFFAOYSA-N 467.522 1.643 0 50 JDAA COc1ccc([C@@H](CC(=O)NCCS(=O)(=O)N(C)C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585513 JMYUAZFXLUOIJZ-OAHLLOKOSA-N 498.554 1.209 0 50 JDAA biogenic C[C@@H]1CC(=O)N[C@@H]1C(=O)N1C[C@@]23CCCC[C@]2(CN(C(=O)c2ccc4nnn(O)c4c2)C3)C1 1875359536 HUEMASVSHKBGQY-ONUFPDRFSA-N 452.515 1.038 0 50 JDAA C[C@]1(C(=O)N[C@@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)CCCCNC1=O 1875389569 SWRJVSWUCPOGJH-CYFREDJKSA-N 458.526 1.670 0 50 JDAA COc1cc(S(=O)(=O)N[C@H](C)[C@H](O)c2cccc(F)c2)cnc1N1CC(N2CCC(O)CC2)C1 2325823064 DEEHQNRITMEQSD-QRQCRPRQSA-N 494.589 1.275 0 50 JDAA O=C(N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)N[C@@H]1CCN(c2cc(O)nc(O)n2)C1 2325878707 ZBQJBGGIJNVUEF-KGLIPLIRSA-N 480.447 1.586 0 50 JDAA CC(C)(C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)c1ccccn1 2325895227 GPFLXDWLOICWQF-SFHVURJKSA-N 462.506 1.509 0 50 JDAA Cc1c[nH]ccc1=NC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325897613 ASJXUOLJIJDBEE-GOSISDBHSA-N 478.509 1.227 0 50 JDAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2281276 VLEGGZAPOWNCBT-GOBJLOIFSA-N 475.526 1.763 0 50 JDAA Cc1cccc(-n2c3c(c(=O)[nH]c2=S)[C@](NC(=O)CN2CCCC2=O)(C(F)(F)F)C(=O)N3)c1 2877566 SWYSQJMQQVYOJP-LJQANCHMSA-N 481.456 1.652 0 50 JDAA CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)OCC 5125123 FPVDDVMEQPLKBI-SJORKVTESA-N 466.487 1.537 0 50 JDAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1cc[n+]([O-])cc1)CC2 14887153 JNOOBPJOYATDBE-UHFFFAOYSA-N 477.517 1.978 0 50 JDAA COc1ccc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325895827 KTYHSDNVFUCJAY-IBGZPJMESA-N 464.478 1.851 0 50 JDAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](Cc3ccccc3)C(N)=O)CCC(=O)N2)cc1OC 12217395 LYUDJGAPJALKQD-DFBJGRDBSA-N 453.539 1.888 0 50 JDAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C(=O)COc1ccccc1)CC2 12279685 SSMYNUFLLRUFSF-UHFFFAOYSA-N 451.479 1.844 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@@]34C=C[C@H]2O4)CC1 252346913 JNTKIPINKPMEEC-FIXDAVPBSA-N 468.510 1.232 0 50 JDAA N=c1[nH]c(CC(=O)N2C[C@]34CCCC[C@]3(C2)CN(C(=O)c2nc[nH]c3nccc2-3)C4)cs1 1875330009 OJBZESQALPZQTO-VXKWHMMOSA-N 451.556 1.866 0 50 JDAA CCCn1cc(Cl)c(C(=O)NS(=O)(=O)[C@@H](C)CNC(=O)c2cc(C)c3nc(C)nn3c2)n1 1875342183 BJSKZFYKEUEAQC-LBPRGKRZSA-N 481.966 1.484 0 50 JDAA CCOC(=O)c1cnn(C[C@H](O)CN[C@@H](CO)c2cccc(I)c2)c1 2325860488 JSBKYBXENYFTFT-CVEARBPZSA-N 459.284 1.349 0 50 JDAA Cn1c(-n2cccc2)c(-c2c(-c3ccc(F)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 8586574 NJYCJVJEKVFVEC-UHFFFAOYSA-N 476.468 1.227 0 50 JDAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)CCn3cncn3)CC2=O)cc1 14742462 NJKSKRYZCOGPPE-QFIPXVFZSA-N 464.526 1.528 0 50 JDAA CCn1cc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)cn1 14747501 GVSHNRPSTMQTBF-JOCHJYFZSA-N 467.570 1.785 0 50 JDAA Cc1cccc(N2C(=O)C[C@H](N3CCN([C@@H]4CC(=O)N(c5cccc(C)c5)C4=O)CC3)C2=O)c1 95496405 APZFCKMSCKNMFJ-SZPZYZBQSA-N 460.534 1.885 0 50 JDAA COC(=O)C1=NN(C(C)(C)CC(C)=O)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 226932037 RUXWFTJDKZORHJ-ZFWWWQNUSA-N 450.289 1.909 0 50 JDAA C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O 229932354 LBTSRSJNTNGWCF-BXLBHPBRSA-N 485.530 1.468 0 50 JDAA biogenic O=C1N[C@H]2CN(C(=O)c3scc4c3CCCC4)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952861584 DRSFWGZFLGBLFW-ICSRJNTNSA-N 494.577 1.846 0 50 JDAA O=C1NCc2c1cccc2C(=O)N1CCc2ccccc2[C@@H]1CNC(=O)[C@H](O)c1cccnc1 1875359976 VDGASEOSMAKXNN-XZOQPEGZSA-N 456.502 1.914 0 50 JDAA CCOC(=O)N1CCN(C(=O)[C@H](C)n2cc(NS(=O)(=O)c3ccccc3F)cn2)CC1 2325828068 XYOIUPLOHJTTTK-AWEZNQCLSA-N 453.496 1.685 0 50 JDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNc4ncnc5c4ncn5C4CC4)cc3C2=O)C(=O)N1 2325896173 SHMHHCSJSIYMSZ-QGZVFWFLSA-N 473.493 1.607 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1cccc(F)c1)CC2 14951410 OLCVFPRBXHGVET-KRWDZBQOSA-N 485.512 1.259 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(C(=O)Cc1ccccc1F)CC2 15008582 LORFJMVIJFWFAK-INIZCTEOSA-N 485.512 1.259 0 50 JDAA CC1(C)O[C@H]2C[C@@H](O1)[C@]1(CO)[C@@H]3[C@H](CC[C@]1(O)C2)[C@]1(O)CC[C@@H](C2=CC(=O)OC2)[C@@]1(C)C[C@H]3O 257349332 NLEDTDHSTUAHAH-YHEBYRAMSA-N 478.582 1.432 0 50 JDAA Cn1c(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cc(=O)n(C)c1=O 1857707247 KCTDYFOFGHWQKR-HXUWFJFHSA-N 454.571 1.796 0 50 JDAA CCC(COC(=O)CC[N@]1C[C@@H]1C)(COC(=O)CC[N@]1C[C@@H]1C)COC(=O)CC[N@@]1C[C@@H]1C 1857775981 YKEGOEUSKXVSPN-NOYHPXHTSA-N 467.607 1.295 0 50 JDAA C[C@H](NS(=O)(=O)c1cccs1)C(=O)N1C[C@@H]2CC[C@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 1875321990 DXFZFRAYUKLEAJ-ABWNYZJXSA-N 487.603 1.837 0 50 JDAA Cn1cc(N2CCC[C@H](NC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)C2=O)cn1 1875332001 JLJYBESCNKYIIA-IBGZPJMESA-N 458.478 1.750 0 50 JDAA CCCC[C@H](NC(=O)[C@@H]1Cc2ccc(Br)cc2C(=O)O1)[C@H](O)C(=O)NC1CC1 2325861650 WHXJLSUNHWZHNG-ULQDDVLXSA-N 453.333 1.845 0 50 JDAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(OC)cc1 648897 QDTJOHJUODYVHF-OLROSQPISA-N 452.536 1.849 0 50 JDAA CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1OC(=O)CCC 4245601 CJGYSWNGNKCJSB-INVHHSRLSA-N 469.391 1.690 0 50 JDAA biogenic,in-vitro Cn1nnc(-c2cccc(NC(=O)c3cccc(NC(=O)N[C@@H]4CCS(=O)(=O)C4)c3)c2)n1 888088521 DMNQHBGXNBJRRW-QGZVFWFLSA-N 455.500 1.438 0 50 JDAA C[C@H](NC(=O)[C@H](C)N1CCN(C(=O)c2cccc(O)c2)CC1)c1ccc(S(N)(=O)=O)cc1 1875361967 JRGSPKMATLWMGB-HOTGVXAUSA-N 460.556 1.063 0 50 JDAA CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc2c(=O)n(CC)c(O)nc2c1 2325864696 XFECXWOYFACTGM-NVXWUHKLSA-N 474.514 1.650 0 50 JDAA COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c2cccnc12 2325897282 SUCDQIVTTUCLKM-QGZVFWFLSA-N 480.502 1.805 0 50 JDAA COc1ccc(CN2C[C@H](OCc3ccncc3)CN(C(=O)CSc3nncn3C)CC2=O)cc1 14534535 WPFMJFVZBIWYGG-NRFANRHFSA-N 496.593 1.767 0 50 JDAA O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 14541460 BENWINFNMSENLZ-FCHUYYIVSA-N 465.941 1.985 0 50 JDAA CSc1ncccc1C(=O)N1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2Cc2ccccc2)C1 14733391 RWGNWULPTPMDSO-UHFFFAOYSA-N 490.589 1.819 0 50 JDAA CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2cccc(N3CCN(CC4CC4)CC3)c2)c1 1875255650 HOFTYEQQDHRVNS-UHFFFAOYSA-N 499.637 1.837 0 50 JDAA Cn1nc(Br)c2[nH]c(=NC[C@H](c3ccccc3F)N3CCOCC3)[nH]c(=N)c21 1875334931 KTKOQYBITNVJIJ-CYBMUJFWSA-N 450.316 1.585 0 50 JDAA CC(=O)Nc1ccc(CC(=O)N2CCC(Cc3cn(C[C@@H](O)C(F)(F)F)nn3)(C(=O)O)CC2)cc1 1875355360 HRWRIAHDGYZGTB-GOSISDBHSA-N 497.474 1.638 0 50 JDAA CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1 1064685 ITCDZNQMHHHYAX-UHFFFAOYSA-N 459.524 1.766 0 50 JDAA COc1cc(S(=O)(=O)N[C@@H](C)[C@@H](O)c2cccc(F)c2)cnc1N1CC(N2CCC(O)CC2)C1 2325823063 DEEHQNRITMEQSD-OYHNWAKOSA-N 494.589 1.275 0 50 JDAA O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2457910 QLMWETZGLMSJCZ-UHFFFAOYSA-N 478.533 1.727 0 50 JDAA C[C@@H](C[C@@H](C)C(=O)O)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@@H](C)C(=O)O)CCOCC1 4388894 IQKQJJQMOVTBEV-WNRNVDISSA-N 458.552 1.184 0 50 JDAA COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@@H]3C2=O)c1 226884715 KVEPHZKIDCJWCD-XYJFISCASA-N 466.471 1.960 0 50 JDAA COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 245318910 XIORALMPLAEYAS-FIXDAVPBSA-N 467.909 1.934 0 50 JDAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 252452898 LTIUGJHFEFBDJN-HLLBOEOZSA-N 463.556 1.828 0 50 JDAA COc1ccc(CN2CCC(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1OC 253401575 FRVZQQRFDLERDT-FQEVSTJZSA-N 466.538 1.925 0 50 JDAA biogenic C[C@@H](OC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1 1875257416 ZSQWXNHZKIQVEV-FDYAIDJWSA-N 457.508 1.909 0 50 JDAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCC[C@H](n2cc(CNC(N)=O)nn2)CC1 2325850577 BTNUWPZVOVLGHJ-KRWDZBQOSA-N 491.618 1.699 0 50 JDAA COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 22784841 LODABDKGICFFOU-LJQANCHMSA-N 451.479 1.652 0 50 JDAA COc1ccc([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c2ccc3cccnc3c2O)cc1 1776111138 AOZBIILIBHWWTL-UFYCRDLUSA-N 456.520 1.745 0 50 JDAA O=C1C[C@H](NCc2cccnc2)C(=O)N1c1ccc(N2C(=O)C[C@H](NCc3cccnc3)C2=O)cc1 9010358 PFUAFIZZSARSMT-VXKWHMMOSA-N 484.516 1.320 0 50 JDAA Cc1ccc(N([C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 247990410 MJVYXUQNMVXAGC-IRXDYDNUSA-N 494.591 1.653 0 50 JDAA O=C(CN1C(=O)CCC1=O)N1CCCC2(CCN(C(=O)c3cc4cc(O)ccc4[nH]3)CC2)C1 1875360392 HERRPPXKOAKBMZ-UHFFFAOYSA-N 452.511 1.867 0 50 JDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(C)(C)[C@@H](C(=O)O)C3)c(Br)cc21 2325825423 PMJNEJFWWVZZQD-SNVBAGLBSA-N 460.350 1.761 0 50 JDAA COc1cccc(CO[C@H]2CN(C(=O)CCn3cncn3)CC(=O)N(Cc3ccccn3)C2)c1 14740957 WRFVVWJYBSSDQE-JOCHJYFZSA-N 464.526 1.528 0 50 JDAA CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 20275213 YILBONSVLCSODV-UHFFFAOYSA-N 479.580 1.244 0 50 JDAA C=CC(=O)NCCNC(=O)c1ccc(I)c(I)c1 1875301301 JSBAHBPXUNJNSK-UHFFFAOYSA-N 470.048 1.928 0 50 JDAA C[C@@]1(c2cccc(CNC(=O)C(=O)Nc3ccc(CN4CCCC4=O)cc3)c2)NC(=O)NC1=O 2325703557 GCUYLKJFDYYVPE-DEOSSOPVSA-N 463.494 1.119 0 50 JDAA COc1cccc(CN2CCc3c(C(=O)N(C)Cc4nonc4C)c(OC)cc(=O)n3CC2)c1 20451130 AODWIPDVGKAULG-UHFFFAOYSA-N 467.526 1.887 0 50 JDAA O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(I)cc1 247294703 BZVVMFLNAQNOOA-GZBFAFLISA-N 477.324 1.637 0 50 JDAA Cc1ccc(-c2nc(N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c3oc(-c4ccc(C)cc4)nc3n2)cc1 1775976415 MCJAUEMKAKRQBW-TUFLPTIASA-N 494.548 1.441 0 50 JDAA O=C1C[C@@H](C(=O)Nc2ccc3c(n2)n(Cc2ccccc2)c(=O)n3Cc2ccccc2)NC(=O)N1 1875324227 NADBLUWQUUJNQM-SFHVURJKSA-N 470.489 1.831 0 50 JDAA C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NS(=O)(=O)N3CCc4ccccc43)n(C)c2)C1 1875328224 GSEWTYCOLHWKCX-HNNXBMFYSA-N 466.585 1.483 0 50 JDAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NCCNc1ncccn1 2049513351 CVINVWCLRUXVJS-MRXNPFEDSA-N 474.477 1.669 0 50 JDAA Cc1nn(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C)c1Cl 2732572 OLWYRXRKXYIAPZ-MRXNPFEDSA-N 457.000 1.802 0 50 JDAA COc1cccc(N2C(=O)C[C@@H](N3CCN([C@@H]4CC(=O)N(c5cccc(OC)c5)C4=O)CC3)C2=O)c1 19363712 POVQCMMBRALZBK-FGZHOGPDSA-N 492.532 1.285 0 50 JDAA COC(=O)CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 217885906 ZPTDCODQNSFGEY-NRFANRHFSA-N 453.451 1.498 0 50 JDAA biogenic COc1ccccc1CN1C(=O)[C@@H](CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)N=C1O 253535059 GIZAATNHZUKRNU-NZSAHSFTSA-N 464.522 1.908 0 50 JDAA O=C1N[C@H]2CN(C(=O)C3CCOCC3)C[C@@H]2OCc2cn(nn2)CCCOc2cc1ccc2Cl 952861650 DEQMGHRBCHCSKJ-FPOVZHCZSA-N 489.960 1.667 0 50 JDAA C[C@@]1(c2cccc(CNS(=O)(=O)C[C@@H]3CCC4(CCOCC4)CO3)c2)NC(=O)NC1=O 1186365757 AMRFAVGIHYJDFN-PXNSSMCTSA-N 451.545 1.136 0 50 JDAA COc1ccc2cc1OCCN(C(C)=O)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1704315661 ARDAXTWAVXYJKA-IBGZPJMESA-N 453.495 1.905 0 50 JDAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)N[C@H]1CN2CCC1CC2 1857526712 UXVICADTRDJUOC-MSOLQXFVSA-N 462.506 1.861 0 50 JDAA O=C1CC[C@@H](N2Cc3c(NS(=O)(=O)c4ccnn4CC4CCC4)cccc3C2=O)C(=O)N1 2325895684 GRBIDZGUJSTSBX-QGZVFWFLSA-N 457.512 1.245 0 50 JDAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 709372 QSBDMMPLXIXCGK-XQJRBFNUSA-N 482.562 1.857 0 50 JDAA COC(=O)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCn1cc(C(=O)NC(C)C)nn1 11815151 IHOPXEASBRZQOQ-AWEZNQCLSA-N 469.589 1.898 0 50 JDAA CCc1cc(C(=O)N2CC(=O)N(CCC(=O)OC)C[C@@H](OCc3cccc(OC)c3)C2)n(C)n1 14748217 RNKCROWLYSJUBE-HXUWFJFHSA-N 472.542 1.424 0 50 JDAA O=C1CC[C@@H](C(=O)NCc2nnc3n2CCN(Cc2ccc(OC(F)(F)F)cc2)CC3)N1 15070797 DUWGWDRGEGLILA-HNNXBMFYSA-N 452.437 1.130 0 50 JDAA O=C(/C=C/C(=O)N1[C@@H]2c3ccccc3C[C@@H]2CS1(=O)=O)N1[C@@H]2c3ccccc3C[C@@H]2CS1(=O)=O 257354885 CZVFUQRTDAQUQL-SKLQJEMHSA-N 498.582 1.714 0 50 JDAA Cn1ccn2ncc(C(=O)N3[C@H]4CC[C@@H]3CNC(=O)c3cc(F)ccc3OCCNC(=O)C4)c12 1857706615 WXXBGISTRDLIJQ-JKSUJKDBSA-N 468.489 1.114 0 50 JDAA Cn1nccc1CCC(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875240471 UCBNEHVVPQOYNL-DVBNTOJCSA-N 490.608 1.428 0 50 JDAA CC[C@H](C(=O)N1CC(n2cnc3c(N)[nH]c(=N)nc32)C1)n1nnc(-c2ccc(Cl)cc2)n1 1875351315 RRDLIHWOGRMBMI-CYBMUJFWSA-N 453.898 1.163 0 50 JDAA N=c1nc(N2CCN(C(=O)C(=O)Nc3ccc(NC(=O)NCc4ccco4)cc3)CC2)s[nH]1 1875353086 JFTYXYQYWFMJQJ-UHFFFAOYSA-N 470.515 1.153 0 50 JDAA CN1C(=O)C[C@@H](C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c2ccccc21 2325886691 FDUWJBJLYSOVRL-QUCCMNQESA-N 460.490 1.214 0 50 JDAA COC(=O)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C(=O)OC)cc5)c(=O)c4cc3c2=O)cc1 754629 PQUDZGXCJPDPEO-UHFFFAOYSA-N 484.420 1.464 0 50 JDAA CCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CCN(C)C)C2=O)C1 14989453 ZXYACPPJKFLGJM-BXKMTCNYSA-N 461.534 1.576 0 50 JDAA CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 256512897 XOCBTSXQUYSHOW-YAYGYHPMSA-N 482.614 1.146 0 50 JDAA biogenic Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 1875388301 VQGMZBNAEBNWLW-LDQXTDLNSA-N 455.540 1.577 0 50 JDAA NS(=O)(=O)c1cc(C(=O)N2C[C@@H]3COCC[C@]3(C(=O)N3CCCC3)C2)cc2c1CCCC2 1875391969 QSTLKEHSGZRGSH-JPYJTQIMSA-N 461.584 1.314 0 50 JDAA O=C1CC[C@@H](N2Cc3c(C(=O)Nc4cnn(Cc5cn6ccccc6n5)c4)cccc3C2=O)C(=O)N1 2325886562 ANBXXZNPAOJWJQ-HXUWFJFHSA-N 483.488 1.592 0 50 JDAA CCn1ncc(Br)c1CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2732903 CKXZCSDQZHMXCG-CQSZACIVSA-N 487.424 1.767 0 50 JDAA CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5225437 SFPJWGSCKNLJIL-QGZVFWFLSA-N 465.553 1.367 0 50 JDAA biogenic COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@H]1CC(=O)N(CC(C)C)C1)CC2 12099149 BJIYVFKOKFURNY-SFHVURJKSA-N 496.564 1.498 0 50 JDAA C[C@H](O)[C@H](NC(=O)C1CCCC1)C(=O)NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1 1298917215 FLDBMRNZHTVKLL-KXBFYZLASA-N 456.543 1.728 0 50 JDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)Cc1cn2ccsc2n1 1857713977 FYNORGLMBHLBGE-DLBZAZTESA-N 485.541 1.766 0 50 JDAA COc1ccc([C@H](NC(=O)N2CCNC(=O)[C@H]2CCO)c2cccc(S(C)(=O)=O)c2)cc1 1875330525 SBVPUVUOYVUUFZ-UXHICEINSA-N 461.540 1.081 0 50 JDAA O=C(NC[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1ccc3ccnc(O)c3n1)C2)c1nc2ncccn2n1 1875360770 LGRIKHNYYQNSDT-UKPHBRMFSA-N 458.482 1.444 0 50 JDAA Cn1cc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c(C(F)(F)F)n1 2325896829 HYUSPYNQNZWGDV-GFCCVEGCSA-N 471.417 1.001 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](SCCOc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239309697 HTRZOVQXKXBCEX-MLBCHFTJSA-N 484.523 1.882 0 50 JDAA biogenic O=C1N[C@H](CC(=O)N2CCN(Cc3nc(O)c4ccccc4n3)CC2)C(O)=Nc2ccccc21 252536707 JFPFTPVBPNZAAI-LJQANCHMSA-N 460.494 1.770 0 50 JDAA C[C@H]1CN(C(=O)NCc2ccncc2OCCCN(C)C)CCN1c1nccn2cnnc12 1775997444 ITFNGJWWYFMMMD-KRWDZBQOSA-N 453.551 1.270 0 50 JDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1ccc3[nH]ccc3c1)CCCNC2=O 1857705448 IEQNZZZUUUPVGV-UHFFFAOYSA-N 450.495 1.947 0 50 JDAA Cc1ccncc1C(=O)N1CCC2(CC1)CN(C(=O)[C@H](C)NC(N)=O)Cc1ccccc1O2 1875358979 PHVVHQCEDDPFGG-KRWDZBQOSA-N 451.527 1.843 0 50 JDAA NS(=O)(=O)c1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4)C(=O)C3)C2=O)c1 2325827598 KWIMMOTUHAECCW-QGZVFWFLSA-N 496.467 1.334 0 50 JDAA COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(C(=O)c1n[nH]c3c1CCC3)CC2 11784688 JLKWUFNTVNLJEB-UHFFFAOYSA-N 497.577 1.932 0 50 JDAA O=C1CN(C(=O)c2ccc(CNC(=O)Nc3cccc(Cn4cccnc4=O)c3)cc2)CCN1 1875252458 YRRBOTNJQQWUQI-UHFFFAOYSA-N 460.494 1.185 0 50 JDAA COc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 813105 QPCWXVDTMAIJJF-UHFFFAOYSA-N 450.513 1.767 0 50 JDAA CC(=O)OC[C@@H]1O[C@H](Sc2nc(C)cc(C)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239025483 BRUIBEKULRRFSV-ZWJWXYIHSA-N 470.500 1.269 0 50 JDAA CCCCCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c1=S 252535976 HIPCFDOXSJAFBS-ZMIKWESLSA-N 450.561 1.387 0 50 JDAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3ccc[nH]3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321642 DHEGUBZSOOOWNC-AVRDEDQJSA-N 497.596 1.340 0 50 JDAA C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N1CC[C@@H](N(CCO)C(=O)OC(C)(C)C)C1 1875325259 KJURYQMKVAZBSV-NFBKMPQASA-N 490.645 1.827 0 50 JDAA CC(C)(C)OC(=O)NCC(C)(C)c1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875355273 FWERZMBGOOFTTM-KRWDZBQOSA-N 482.541 1.831 0 50 JDAA Cn1nc(C(C)(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14536472 CMHLGLNTRDFOHT-LNLFQRSKSA-N 453.543 1.132 0 50 JDAA O=C1c2ccccc2C(=O)N1CCCN1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1 19228124 XFNNGPQZTYFXLK-UHFFFAOYSA-N 460.534 1.977 0 50 JDAA CCN1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1ccccc1 169296596 KDGIJHBFUTXCFV-YVZLVKDNSA-N 458.518 1.762 0 50 JDAA C[C@H]1CN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5C[C@@H](C)O[C@H](C)C5)C4=O)cc3)C2=O)C[C@H](C)O1 252427830 HTICWOFDUGLFMV-YVYRYSHUSA-N 498.580 1.169 0 50 JDAA COc1cc2ccc1O[C@@H]1CN[C@@H](C1)C(=O)NCCCCN(C(=O)C1CC1)CCCNC(=O)CC2 1704323269 FMEHAIOORZKGJK-SFTDATJTSA-N 486.613 1.392 0 50 JDAA COCC(=O)N1CCCNC(=O)c2nn(C)c3c2C[C@@H](CC3)N(CCC(C)C)C(=O)CCC1 1857741354 OTVYMOBGDSPISM-GOSISDBHSA-N 461.607 1.541 0 50 JDAA CC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)cc21 2325897516 YJIZYFZZHMSLII-SFHVURJKSA-N 482.518 1.478 0 50 JDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)C2CCOCC2)C1 14533091 MYWIYCHRBUQDJU-QFIPXVFZSA-N 459.587 1.580 0 50 JDAA O=C1C[C@H](N2CCN([C@@H]3CC(=O)N(c4cccc(F)c4)C3=O)CC2)C(=O)N1c1cccc(F)c1 100782554 QVHAAEJQFBETON-BGYRXZFFSA-N 468.460 1.546 0 50 JDAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)CCN(C)[C@H]2CCS(=O)(=O)C2)C3)n1 104309346 OJRISDRGVPLZLI-OALUTQOASA-N 476.574 1.828 0 50 JDAA Cc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)CCN(C)[C@H]2CCS(=O)(=O)C2)C3)n1 104320188 HGIHBBMNHIHIOZ-OALUTQOASA-N 458.584 1.689 0 50 JDAA CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 238809655 YURJSTAIMNSZAE-HHNZYBFYSA-N 801.024 1.120 0 50 JDAA biogenic,world COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 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COc1ccc(C(=O)N[C@@H](C(=O)N[C@H]2CCN(C3CCNCC3)C2=O)c2ccccc2)cc1 2325869395 LSBNUMXPLOSTAM-FCHUYYIVSA-N 450.539 1.635 0 50 JDAA Cc1cc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n(C)n1 2325898295 ZSISPYZLGCIQNR-INIZCTEOSA-N 481.513 1.144 0 50 JDAA O=C1CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)CC(=O)N1 783494 URBBKPNVRWWKID-UHFFFAOYSA-N 459.505 1.288 0 50 JDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)n1 33318521 IWFHPSYGHCIMDC-UHFFFAOYSA-N 458.632 1.973 0 50 JDAA C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(CN3CCC[C@@H](C(N)=O)C3)cc1)C2=O 229764274 KAFPOWARYRQOOT-OSWMTFESSA-N 455.559 1.823 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 244933210 CHHFGHQMWZQINE-OYTPZHDJSA-N 473.478 1.875 0 50 JDAA CN(CCN(C)C(=O)CN1C(=O)CCOc2ccccc21)C(=O)CN1C(=O)CCOc2ccccc21 916703731 CJKDZDQGCNNGBG-UHFFFAOYSA-N 494.548 1.535 0 50 JDAA CC(C)(C)OC(=O)N[C@@H](CCF)C(=O)NCc1cn(CCNC(=O)NCc2ccccc2)nn1 1875337749 DWYTXHWNOKXGIU-SFHVURJKSA-N 477.541 1.647 0 50 JDAA O=C(NCc1ccc(C(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 2325724939 WNLJPWPIZJRPRL-UHFFFAOYSA-N 478.549 1.579 0 50 JDAA COc1ccc(OC[C@@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 625969 SEJGKYZWHQXTOD-KRWDZBQOSA-N 465.510 1.526 0 50 JDAA O=C(OCCOCCNC1=NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2ccccc2)C1 2482153 CYNCXOMECQQINJ-INIZCTEOSA-N 457.508 1.338 0 50 JDAA COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 9432354 RXIFPXYKKJWSOR-UHFFFAOYSA-N 459.524 1.743 0 50 JDAA CC[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O 20412104 OLPHQYOVESXQTE-IBGZPJMESA-N 450.495 1.714 0 50 JDAA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2C1C1[C@H]2C=C[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 101003435 OODGKMHOANPYJY-XLLXOSNRSA-N 480.484 1.179 0 50 JDAA N=c1[nH]nc(CC(=O)N2C[C@]34CCCC[C@@]3(C2)CN(C(=O)c2nc[nH]c3nccc2-3)C4)s1 1875329531 BDNFFKKLNWQEBA-OYRHEFFESA-N 452.544 1.261 0 50 JDAA N=c1[nH]nc(CC(=O)N2C[C@]34CCCC[C@]3(C2)CN(C(=O)c2nc[nH]c3nccc2-3)C4)s1 1875329532 BDNFFKKLNWQEBA-SFTDATJTSA-N 452.544 1.261 0 50 JDAA CC1=C(C(=O)N2CCC[C@H](CNC(=O)[C@H]3CCCc4scnc43)C2)S(=O)(=O)CCO1 1875346265 YDLRJCSLKUDARB-CABCVRRESA-N 453.586 1.594 0 50 JDAA Cc1ccc(-n2nnc(C(=O)NC3(CO)CN(C(=O)[C@]45C[C@H]4COC54CCC4)C3)c2C)cc1 2325839545 XCPCPPJBCGAUBD-XDHUDOTRSA-N 451.527 1.146 0 50 JDAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)C3=NN(C)C(=O)CC3)CC2=O)cc1 14530765 OJIDHVIDQDZBJZ-NRFANRHFSA-N 479.537 1.455 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2ccc3c(c2)OCO3)cc(C(=O)N2CCC[C@H](C(N)=O)C2)c1 14747499 UDSHJKGLOZWJCO-INIZCTEOSA-N 488.566 1.615 0 50 JDAA CC(=O)Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccccc1)C(S(=O)(=O)O)=C2 109564359 UUCLAYPOUDNUHR-FXBPSFAMSA-N 465.465 1.785 0 50 JDAA CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O 110550930 VWRHWEAGFVUFRA-XBVQOTNRSA-N 488.375 1.256 0 50 JDAA NC(=O)[C@@H]1CCCN(c2nnc(Cc3ccncc3)n2CC[C@H](C(F)F)N2CCOCC2)C1 1712889554 CWGCDRUSGNENLC-QZTJIDSGSA-N 463.533 1.322 0 50 JDAA CN1CC[C@@H](C(=O)N2CC3(CCOCC3)C[C@@H]2CNC(=O)c2cncc3[nH]ccc23)CC1=O 1875361517 UCQZQVMTQJWLBO-IAGOWNOFSA-N 453.543 1.559 0 50 JDAA C[C@H](NC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(F)(F)F 2325898172 VUJOZWSDKWTQAT-SMDDNHRTSA-N 483.447 1.530 0 50 JDAA COc1ccc2cc1OCc1cn(nn1)CCCC(=O)N1CCC3(CC1)C[C@@H](CO3)NC2=O 1704327899 VCTRYLLHOLGGSO-KRWDZBQOSA-N 455.515 1.539 0 50 JDAA O=C(N[C@H](c1ccccc1)C(F)(F)F)C(=O)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 2325828773 QRQRMAHYGJJSIF-VQTJNVASSA-N 496.530 1.720 0 50 JDAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cnn(C)c4C)[C@@H]3SC2)s1 2739428 LTEUZDWXOZBEIG-NHYWBVRUSA-N 466.570 1.033 0 50 JDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(C(=O)c3ccco3)CC2)(c2ccccc2OC)C1=O 11909073 FFKKJRSUPCKWIW-VWLOTQADSA-N 483.521 1.306 0 50 JDAA COc1cccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)c1 16213297 NGZWQUSSLNPXQI-UHFFFAOYSA-N 462.553 1.918 0 50 JDAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCc3ccncc3)CC2)cc1 252430615 ARJJVGHYLLPPQQ-KESTWPANSA-N 458.584 1.907 0 50 JDAA C[C@@H]1c2ccccc2OCCN1C(=O)CN1C(=O)CC[C@@H](N2Cc3ccc(N)cc3C2=O)C1=O 1776004706 YPPTTZVDILOMLN-FOIQADDNSA-N 462.506 1.724 0 50 JDAA Cc1ccc(NC(=O)NCc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875357113 ZGYKKPLYICIQGN-FQEVSTJZSA-N 473.493 1.658 0 50 JDAA CN(c1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1)S(C)(=O)=O 1140685 UTPSWGWZBRDGGE-UHFFFAOYSA-N 469.541 1.258 0 50 JDAA COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1OC 1861168 DEDOBTBTAFYHMF-NRFANRHFSA-N 498.458 1.669 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1 1876367 YYVSVNOLFFJYOH-UHFFFAOYSA-N 458.320 1.933 0 50 JDAA O=C(O)CCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1-2 2877609 FHAYJRZCYIBXSH-UHFFFAOYSA-N 496.563 1.544 0 50 JDAA CN1CCN(C(=O)c2cn(CCN(C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)CC1 23130637 SKEXDHOUIGWQBU-UHFFFAOYSA-N 468.583 1.653 0 50 JDAA CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(O)(Cn2cc(C[C@]3(C(=O)O)CC=CCC3)nn2)CC1 1875355996 QJUFPWVIUZYNFO-REWPJTCUSA-N 475.590 1.536 0 50 JDAA C[C@]1(c2cccc(CNC(=O)C(=O)Nc3ccc(CN4CCCC4=O)cc3)c2)NC(=O)NC1=O 2325703558 GCUYLKJFDYYVPE-XMMPIXPASA-N 463.494 1.119 0 50 JDAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2C[C@H](O)COc1ccc(Cl)cc1 8934469 MLKGJCTWHIGYCC-NSHDSACASA-N 454.892 1.083 0 50 JDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@H](O)c1ccccc1 245254595 ARWMZNMMCWFBGZ-JLMWRMLUSA-N 491.585 1.876 0 50 JDAA C[C@H](OC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 252458377 DJDOTTNNUJUFLR-BQFCYCMXSA-N 451.545 1.508 0 50 JDAA CC(C)(C)OC(=O)[C@]1(Cc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCCO1 1875355369 IAOPLJMCBCXREG-KBMIEXCESA-N 495.536 1.462 0 50 JDAA CC[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 6552543 QCOZNACVOHCDTQ-YLJYHZDGSA-N 465.597 1.665 0 50 JDAA CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1 6574646 PWYVBWJRCHOTRC-UHFFFAOYSA-N 453.362 1.813 0 50 JDAA COC(=O)c1c(S(=O)(=O)N(C)CC(C)C)sc2c1CCN(C(=O)c1csnn1)C2 12191122 YUZPOMTYHSLHDH-UHFFFAOYSA-N 458.587 1.861 0 50 JDAA Cn1ccnc1CN1C[C@@H](CN2CCOCC2)C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 14536091 NQMITKDEGYWRLG-WOJBJXKFSA-N 455.559 1.236 0 50 JDAA Cc1cc(OC(F)F)ccc1NC(=O)CN1CCN(S(=O)(=O)c2cnn(C)c2C)CC1 36007471 SIAILYNMNOAKLN-UHFFFAOYSA-N 457.503 1.583 0 50 JDAA C[C@H](C(=O)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1)N1CCOCC1 299762745 YSZLSBHNDCZDPR-OAQYLSRUSA-N 465.598 1.846 0 50 JDAA COc1ccc([C@H](CC(=O)NC[C@H](O)CN2CCN(C)CC2)c2cc3c(cc2O)OCO3)cc1 824654082 HFFNBAHPNFFQBL-ICSRJNTNSA-N 471.554 1.376 0 50 JDAA biogenic COCCn1ccnc1CN1[C@H]2CC[C@@H]1CNC(=O)c1cc(F)ccc1OCCNC(=O)C2 1857740065 GFFRMVBTIWCLIY-ZWKOTPCHSA-N 459.522 1.330 0 50 JDAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)C3=NNC(=O)CC3)CC2=O)cc1 14533932 USECJYSARSBVDG-HXUWFJFHSA-N 482.512 1.857 0 50 JDAA CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1=O 14536557 PMNDCTDCKLBAQQ-LJQANCHMSA-N 463.538 1.854 0 50 JDAA CCOC(=O)CNC(=O)CCCCSc1ncnc2c1ncn2COCCOC(C)=O 25578745 DPMFVQYDIBEARE-UHFFFAOYSA-N 453.521 1.305 0 50 JDAA CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](Oc2ccc3c4c(c(=O)oc3c2)CCC4)[C@@H]1OC(C)=O 254555454 RJBASIZMRLVZKT-ADYITMSISA-N 460.435 1.812 0 50 JDAA COc1ccc(CCN2C(=O)N[C@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1 888090051 YJZMCBDBBOGTOV-JYRKZWEQSA-N 468.554 1.408 0 50 JDAA CC(=O)N[C@H](CC(C)C)C(=O)N1CCC(O)(Cn2cc(C[C@]3(C(=O)O)CC=CCC3)nn2)CC1 1875355995 QJUFPWVIUZYNFO-OFNKIYASSA-N 475.590 1.536 0 50 JDAA NS(=O)(=O)c1ccc(NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)cc1 2853855 VFMVVLQJTYUFFZ-UHFFFAOYSA-N 465.376 1.276 0 50 JDAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 14741508 OERXNMLPRYXNMU-XZOQPEGZSA-N 463.513 1.739 0 50 JDAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(=O)n3cc(Cl)ccc3n1)c(=O)n2C 20168589 OYOCIVHREHINGT-UHFFFAOYSA-N 481.896 1.859 0 50 JDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 244852538 UUEXNVWSKMXLHB-ILRDRHFLSA-N 494.411 1.563 0 50 JDAA NC(=O)c1ccc(C(=O)NCc2ccccc2OCc2cn([C@H]3CCO[C@@H](CC(=O)O)C3)nn2)nc1 1875355471 KYUHNYDVERPOOT-RBUKOAKNSA-N 494.508 1.476 0 50 JDAA CCc1noc2ncc(S(=O)(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)cc12 2325896933 KRPXHTWRRZWVKT-KRWDZBQOSA-N 469.479 1.347 0 50 JDAA CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(F)c(=O)[nH]c1=O 43771775 OLOLDETYCPQDLO-ANTGDGSKSA-N 484.436 1.671 0 50 JDAA CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 245312862 YCHGAQXBYPRQPN-PZJWPPBQSA-N 491.591 1.064 0 50 JDAA C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)C)o2)C[C@@H]1NC(=O)C1(c2ccc(O)nc2)CCC1 2325829168 BAYRYSUMZZXEGH-ZBFHGGJFSA-N 476.555 1.329 0 50 JDAA Nc1cccn(CC(=O)N2CCC(n3cc(CNC(=O)c4ccc(Cl)s4)nn3)CC2)c1=O 2325842615 CJDFABGZDDKKFO-UHFFFAOYSA-N 475.962 1.531 0 50 JDAA CN(C)S(=O)(=O)c1cc(NCc2cccs2)cc(C(=O)N2CCC[C@H](C(N)=O)C2)c1 14749346 BJZSFOLRPRGOSF-AWEZNQCLSA-N 450.586 1.948 0 50 JDAA COc1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1C 20998328 NVOLDTFOZHVARE-LJQANCHMSA-N 451.593 1.908 0 50 JDAA CC(=O)N[C@@H]1[C@H](Oc2c(C)cccc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245256982 VGQCYHFFSRXOKZ-RXRQOCSWSA-N 451.472 1.338 0 50 JDAA COC(=O)[C@@]1(Cc2cn(-c3cccc(F)c3O)nn2)CCN(C(=O)c2cnc(C)nc2C)C1 1875359344 AYHRETKGNWFKTP-JOCHJYFZSA-N 454.462 1.767 0 50 JDAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)Cc1cscn1)CC2 11787960 KEUGVKZXOQZRFA-INIZCTEOSA-N 461.540 1.667 0 50 JDAA O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225412160 NGZZXIGJUQLFCS-MMOPVJDHSA-N 473.533 1.829 0 50 JDAA biogenic CC(C)[C@@H]1CN(CCc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CCS1 1875355393 IZEHDLKNXXIFDS-SFTDATJTSA-N 482.610 1.644 0 50 JDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCNC[C@H]4c4cccc(F)c4)ccc3C2=O)C(=O)N1 2325896343 WRIBMKJARCBUFG-UXHICEINSA-N 450.470 1.373 0 50 JDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 9425876 NUGCCCLKBVSQEM-GPINWOSQSA-N 497.241 1.557 0 50 JDAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)N=C2O)cc1OC 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O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1 14733609 VVBVZNYTSPZPHW-KKXDTOCCSA-N 465.403 1.991 0 50 JDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cncs2)C1 14743161 FITRLHLAHBBGOF-LJQANCHMSA-N 458.584 1.924 0 50 JDAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1c(F)ccc(F)c1F)CC2 14981829 VIXCUUVJQMFXMD-AWEZNQCLSA-N 493.482 1.968 0 50 JDAA COc1ccccc1C(=O)N1CCN(C(=O)C[C@]2(c3ccccc3OC)CC(=O)N(C)C2=O)CC1 15003368 ACQONTTWWUUQSL-SANMLTNESA-N 479.533 1.705 0 50 JDAA COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090092 BACBLECPYCXCIM-QGZVFWFLSA-N 465.510 1.714 0 50 JDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)CCCC(=O)NCCO2 1857703806 SHRCTGITEVFVCA-NRFANRHFSA-N 478.549 1.717 0 50 JDAA C[C@H]1CN(CC(=O)Nc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c2ccc(F)cc2O1 2325900004 HKVSAFKOWVKGDN-SJCJKPOMSA-N 480.452 1.453 0 50 JDAA COC(=O)c1ccccc1NC(=O)Cn1c(=O)c2c(C(=O)N3CCCCC3)cc(C)nc2n(C)c1=O 12445542 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CO[C@H](C(=O)N1CCC([C@@]2(C)NC(=O)N(CCN3CCOCC3)C2=O)CC1)c1ccccc1 20598259 KIBSYKVBSIWTSW-GBXCKJPGSA-N 458.559 1.255 0 50 JDAA COCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccccn3)CC2)(c2ccccc2C)C1=O 12100386 AFFCXBIYIMQOJV-RUZDIDTESA-N 450.539 1.772 0 50 JDAA O=C(c1cc(-c2ccccc2)cc(S(=O)(=O)N2CCSCC2)c1)N1CCN(CCO)CC1 14539261 ZSFQOPXOJGOOJO-UHFFFAOYSA-N 475.636 1.841 0 50 JDAA C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34CO[N+](=O)[O-])[C@]1(O)CC[C@H]2C1=CC(=O)OC1 1772491750 HCEPYGIKCDFDPJ-DQDMJRCKSA-N 451.516 1.908 0 50 JDAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cn3c(n2)CCNCC3)CCCN1 1875242209 NANMSNMVAWTBRQ-FQEVSTJZSA-N 466.586 1.061 0 50 JDAA CN(Cc1ccc(F)cc1F)C(=O)c1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 2325898700 VLBJOVDUEABQCG-HXUWFJFHSA-N 494.458 1.579 0 50 JDAA CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 681977 TVUJQLQBKJFCMN-UHFFFAOYSA-N 490.607 1.624 0 50 JDAA COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N3)cc1 2869033 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